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 1f33_1_B DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALIDHLDTMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.006 0.000 1.109 12 T CA 0.000 62.102 62.100 0.003 0.000 1.349 12 T CB 0.000 68.870 68.868 0.003 0.000 0.612 13 N N 1.421 120.126 118.700 0.009 0.000 2.623 13 N HA -0.109 4.631 4.740 0.001 0.000 0.271 13 N C -0.302 175.218 175.510 0.016 0.000 1.206 13 N CA -0.066 52.992 53.050 0.014 0.000 0.666 13 N CB -0.936 37.559 38.487 0.013 0.000 0.887 13 N HN 0.697 nan 8.380 nan 0.000 0.554 14 L N 1.208 122.441 121.223 0.016 0.000 2.467 14 L HA 0.205 4.546 4.340 0.001 0.000 0.270 14 L C 0.816 177.703 176.870 0.030 0.000 1.205 14 L CA -0.264 54.585 54.840 0.014 0.000 0.828 14 L CB 0.209 42.271 42.059 0.006 0.000 1.101 14 L HN 0.211 nan 8.230 nan 0.000 0.479 15 L N 1.613 122.849 121.223 0.022 0.000 2.399 15 L HA 0.231 4.571 4.340 0.001 0.000 0.266 15 L C -0.185 176.718 176.870 0.056 0.000 1.114 15 L CA 0.188 55.055 54.840 0.046 0.000 0.804 15 L CB 0.189 42.264 42.059 0.027 0.000 1.146 15 L HN 0.274 nan 8.230 nan 0.000 0.451 16 Y N 0.853 121.151 120.300 -0.004 0.000 2.411 16 Y HA 0.412 4.963 4.550 0.001 0.000 0.333 16 Y C 0.231 176.128 175.900 -0.005 0.000 1.186 16 Y CA 0.486 58.584 58.100 -0.004 0.000 1.381 16 Y CB 0.893 39.351 38.460 -0.004 0.000 1.273 16 Y HN 0.629 nan 8.280 nan 0.000 0.546 17 T N 5.756 119.620 114.554 -1.150 0.000 3.047 17 T HA 0.273 4.624 4.350 0.001 0.000 0.340 17 T C 0.146 174.334 174.700 -0.854 0.000 1.421 17 T CA -0.814 60.798 62.100 -0.814 0.000 1.090 17 T CB 1.032 69.700 68.868 -0.334 0.000 1.292 17 T HN 0.843 nan 8.240 nan 0.000 0.480 18 R N 1.896 122.082 120.500 -0.523 0.000 2.341 18 R HA 0.032 4.372 4.340 0.001 0.000 0.213 18 R C 0.989 177.191 176.300 -0.163 0.000 1.082 18 R CA 0.136 56.091 56.100 -0.243 0.000 1.017 18 R CB -0.117 30.136 30.300 -0.077 0.000 0.860 18 R HN 0.458 nan 8.270 nan 0.000 0.473 19 N N 2.758 121.350 118.700 -0.180 0.000 2.440 19 N HA -0.094 4.647 4.740 0.001 0.000 0.265 19 N C -0.539 174.912 175.510 -0.100 0.000 1.239 19 N CA 0.349 53.331 53.050 -0.114 0.000 0.909 19 N CB 0.774 39.197 38.487 -0.107 0.000 1.066 19 N HN 0.125 nan 8.380 nan 0.000 0.474 20 D N 2.974 123.337 120.400 -0.062 0.000 2.881 20 D HA 0.056 4.697 4.640 0.001 0.000 0.240 20 D C -0.138 176.142 176.300 -0.033 0.000 1.249 20 D CA -0.393 53.582 54.000 -0.042 0.000 0.839 20 D CB -0.313 40.473 40.800 -0.023 0.000 1.042 20 D HN 0.013 nan 8.370 nan 0.000 0.475 21 V N 1.288 121.178 119.914 -0.040 0.000 2.649 21 V HA 0.184 4.304 4.120 0.001 0.000 0.292 21 V C 1.019 177.099 176.094 -0.025 0.000 1.055 21 V CA -0.812 61.470 62.300 -0.030 0.000 1.023 21 V CB 1.176 32.979 31.823 -0.034 0.000 0.992 21 V HN 0.528 nan 8.190 nan 0.000 0.480 22 S N 2.342 118.032 115.700 -0.017 0.000 2.558 22 S HA -0.043 4.427 4.470 0.001 0.000 0.291 22 S C 0.675 175.268 174.600 -0.012 0.000 1.306 22 S CA -0.126 58.068 58.200 -0.011 0.000 1.056 22 S CB 0.252 63.446 63.200 -0.009 0.000 0.836 22 S HN 0.750 nan 8.310 nan 0.000 0.504 23 D N 2.158 122.554 120.400 -0.006 0.000 2.182 23 D HA -0.097 4.543 4.640 0.001 0.000 0.201 23 D C 2.010 178.306 176.300 -0.006 0.000 0.986 23 D CA 1.557 55.554 54.000 -0.005 0.000 0.847 23 D CB -0.362 40.440 40.800 0.004 0.000 0.942 23 D HN 0.604 nan 8.370 nan 0.000 0.467 24 S N 0.193 115.890 115.700 -0.006 0.000 2.354 24 S HA -0.237 4.234 4.470 0.001 0.000 0.219 24 S C 1.825 176.419 174.600 -0.010 0.000 1.035 24 S CA 1.340 59.536 58.200 -0.006 0.000 1.037 24 S CB -0.185 63.012 63.200 -0.006 0.000 0.956 24 S HN 0.234 nan 8.310 nan 0.000 0.428 25 E N 0.579 120.772 120.200 -0.013 0.000 2.110 25 E HA -0.124 4.226 4.350 0.001 0.000 0.193 25 E C 2.352 178.940 176.600 -0.019 0.000 0.988 25 E CA 0.987 57.377 56.400 -0.016 0.000 0.804 25 E CB -0.105 29.584 29.700 -0.018 0.000 0.745 25 E HN 0.524 nan 8.360 nan 0.000 0.458 26 K N 1.055 121.443 120.400 -0.020 0.000 2.001 26 K HA -0.187 4.134 4.320 0.001 0.000 0.214 26 K C 2.154 178.742 176.600 -0.020 0.000 1.050 26 K CA 1.361 57.634 56.287 -0.024 0.000 0.934 26 K CB -0.108 32.376 32.500 -0.025 0.000 0.718 26 K HN -0.009 nan 8.250 nan 0.000 0.443 27 K N 0.297 120.688 120.400 -0.015 0.000 2.063 27 K HA -0.159 4.162 4.320 0.001 0.000 0.208 27 K C 2.271 178.863 176.600 -0.013 0.000 1.048 27 K CA 1.375 57.655 56.287 -0.012 0.000 0.928 27 K CB -0.196 32.300 32.500 -0.007 0.000 0.713 27 K HN 0.171 nan 8.250 nan 0.000 0.442 28 A N 0.992 123.804 122.820 -0.014 0.000 1.873 28 A HA -0.145 4.176 4.320 0.001 0.000 0.215 28 A C 2.292 179.865 177.584 -0.019 0.000 1.186 28 A CA 2.059 54.087 52.037 -0.014 0.000 0.616 28 A CB -0.971 18.020 19.000 -0.014 0.000 0.823 28 A HN 0.260 nan 8.150 nan 0.000 0.442 29 T N -0.200 114.341 114.554 -0.022 0.000 2.708 29 T HA -0.126 4.225 4.350 0.001 0.000 0.266 29 T C 1.870 176.552 174.700 -0.030 0.000 1.037 29 T CA 1.585 63.668 62.100 -0.028 0.000 1.146 29 T CB -0.515 68.335 68.868 -0.031 0.000 0.865 29 T HN 0.132 nan 8.240 nan 0.000 0.435 30 V N 1.426 121.324 119.914 -0.027 0.000 2.392 30 V HA -0.197 3.924 4.120 0.001 0.000 0.249 30 V C 2.529 178.609 176.094 -0.024 0.000 1.059 30 V CA 1.822 64.106 62.300 -0.027 0.000 1.051 30 V CB -0.541 31.269 31.823 -0.022 0.000 0.658 30 V HN 0.553 nan 8.190 nan 0.000 0.455 31 E N -0.372 119.816 120.200 -0.019 0.000 2.072 31 E HA -0.215 4.136 4.350 0.001 0.000 0.190 31 E C 2.175 178.764 176.600 -0.018 0.000 0.982 31 E CA 1.146 57.537 56.400 -0.015 0.000 0.803 31 E CB -0.050 29.643 29.700 -0.011 0.000 0.755 31 E HN 0.448 nan 8.360 nan 0.000 0.453 32 L N 1.059 122.268 121.223 -0.023 0.000 2.027 32 L HA -0.146 4.195 4.340 0.001 0.000 0.206 32 L C 2.089 178.936 176.870 -0.038 0.000 1.074 32 L CA 1.519 56.343 54.840 -0.026 0.000 0.745 32 L CB -0.544 41.497 42.059 -0.029 0.000 0.898 32 L HN 0.185 nan 8.230 nan 0.000 0.433 33 L N -0.382 120.811 121.223 -0.049 0.000 1.994 33 L HA -0.227 4.114 4.340 0.001 0.000 0.208 33 L C 2.398 179.230 176.870 -0.063 0.000 1.071 33 L CA 1.450 56.247 54.840 -0.071 0.000 0.745 33 L CB -0.877 41.140 42.059 -0.070 0.000 0.892 33 L HN 0.367 nan 8.230 nan 0.000 0.431 34 N N 0.035 118.712 118.700 -0.040 0.000 2.272 34 N HA -0.213 4.527 4.740 0.001 0.000 0.185 34 N C 1.927 177.429 175.510 -0.013 0.000 1.014 34 N CA 1.120 54.154 53.050 -0.026 0.000 0.870 34 N CB -0.191 38.287 38.487 -0.015 0.000 0.975 34 N HN 0.301 nan 8.380 nan 0.000 0.433 35 R N 0.754 121.247 120.500 -0.011 0.000 2.075 35 R HA -0.050 4.290 4.340 0.001 0.000 0.232 35 R C 1.902 178.216 176.300 0.023 0.000 1.126 35 R CA 1.087 57.191 56.100 0.006 0.000 0.963 35 R CB 0.162 30.464 30.300 0.004 0.000 0.858 35 R HN 0.173 nan 8.270 nan 0.000 0.435 36 Q N -0.079 119.718 119.800 -0.004 0.000 2.079 36 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 36 Q C 2.261 178.277 176.000 0.027 0.000 0.974 36 Q CA 1.268 57.076 55.803 0.009 0.000 0.840 36 Q CB -0.328 28.317 28.738 -0.156 0.000 0.898 36 Q HN 0.225 nan 8.270 nan 0.000 0.430 37 V N 1.714 121.595 119.914 -0.055 0.000 2.282 37 V HA -0.284 3.836 4.120 0.001 0.000 0.249 37 V C 2.389 178.526 176.094 0.072 0.000 1.057 37 V CA 1.710 63.998 62.300 -0.020 0.000 1.032 37 V CB -0.637 31.166 31.823 -0.034 0.000 0.645 37 V HN 0.284 nan 8.190 nan 0.000 0.447 38 I N -0.586 120.018 120.570 0.057 0.000 2.163 38 I HA -0.344 3.826 4.170 0.001 0.000 0.243 38 I C 2.646 178.813 176.117 0.083 0.000 1.085 38 I CA 2.049 63.384 61.300 0.060 0.000 1.347 38 I CB -0.423 37.601 38.000 0.040 0.000 1.044 38 I HN 0.400 nan 8.210 nan 0.000 0.408 39 Q N 0.544 120.413 119.800 0.116 0.000 2.050 39 Q HA -0.212 4.128 4.340 0.001 0.000 0.202 39 Q C 2.265 178.326 176.000 0.102 0.000 0.980 39 Q CA 1.912 57.778 55.803 0.105 0.000 0.840 39 Q CB -0.056 28.767 28.738 0.141 0.000 0.898 39 Q HN 0.320 nan 8.270 nan 0.000 0.424 40 F N 0.516 120.433 119.950 -0.055 0.000 2.102 40 F HA -0.172 4.356 4.527 0.001 0.000 0.298 40 F C 2.086 177.859 175.800 -0.047 0.000 1.105 40 F CA 0.980 58.943 58.000 -0.060 0.000 1.239 40 F CB -0.347 38.634 39.000 -0.032 0.000 0.991 40 F HN 0.112 nan 8.300 nan 0.000 0.474 41 I N -0.230 120.439 120.570 0.166 0.000 2.208 41 I HA -0.322 3.849 4.170 0.001 0.000 0.245 41 I C 2.192 178.327 176.117 0.030 0.000 1.097 41 I CA 1.904 63.253 61.300 0.082 0.000 1.363 41 I CB -0.488 37.551 38.000 0.066 0.000 1.051 41 I HN 0.094 nan 8.210 nan 0.000 0.413 42 D N 0.889 121.301 120.400 0.021 0.000 2.117 42 D HA -0.187 4.454 4.640 0.001 0.000 0.198 42 D C 2.008 178.276 176.300 -0.053 0.000 0.982 42 D CA 0.957 54.955 54.000 -0.003 0.000 0.828 42 D CB 0.007 40.813 40.800 0.009 0.000 0.967 42 D HN 0.120 nan 8.370 nan 0.000 0.464 43 L N 0.288 121.443 121.223 -0.113 0.000 2.131 43 L HA -0.098 4.242 4.340 0.001 0.000 0.210 43 L C 2.274 179.041 176.870 -0.171 0.000 1.092 43 L CA 1.970 56.680 54.840 -0.216 0.000 0.759 43 L CB -0.774 41.012 42.059 -0.455 0.000 0.903 43 L HN 0.156 nan 8.230 nan 0.000 0.435 44 S N -1.263 114.369 115.700 -0.113 0.000 2.387 44 S HA -0.151 4.319 4.470 0.001 0.000 0.226 44 S C 2.033 176.563 174.600 -0.116 0.000 1.026 44 S CA 1.206 59.357 58.200 -0.081 0.000 0.972 44 S CB -0.876 62.310 63.200 -0.023 0.000 0.814 44 S HN 0.472 nan 8.310 nan 0.000 0.477 45 L N 0.746 121.917 121.223 -0.086 0.000 2.046 45 L HA -0.007 4.333 4.340 0.001 0.000 0.208 45 L C 2.654 179.427 176.870 -0.163 0.000 1.077 45 L CA 1.366 56.153 54.840 -0.089 0.000 0.747 45 L CB -0.607 41.443 42.059 -0.015 0.000 0.896 45 L HN 0.314 nan 8.230 nan 0.000 0.432 46 I N -0.572 119.902 120.570 -0.160 0.000 2.286 46 I HA -0.266 3.905 4.170 0.001 0.000 0.248 46 I C 2.476 178.373 176.117 -0.365 0.000 1.115 46 I CA 1.371 62.502 61.300 -0.282 0.000 1.392 46 I CB -0.456 37.426 38.000 -0.197 0.000 1.065 46 I HN 0.266 nan 8.210 nan 0.000 0.418 47 T N 0.536 114.962 114.554 -0.213 0.000 2.720 47 T HA -0.167 4.184 4.350 0.001 0.000 0.268 47 T C 1.980 176.465 174.700 -0.359 0.000 1.037 47 T CA 1.128 63.127 62.100 -0.168 0.000 1.144 47 T CB -0.081 68.760 68.868 -0.045 0.000 0.864 47 T HN 0.170 nan 8.240 nan 0.000 0.444 48 K N 0.784 120.876 120.400 -0.513 0.000 2.103 48 K HA 0.064 4.385 4.320 0.001 0.000 0.204 48 K C 2.523 178.554 176.600 -0.948 0.000 1.052 48 K CA 0.639 56.362 56.287 -0.940 0.000 0.945 48 K CB -0.280 31.503 32.500 -1.194 0.000 0.722 48 K HN 0.274 nan 8.250 nan 0.000 0.443 49 Q N 0.497 119.989 119.800 -0.515 0.000 2.030 49 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 49 Q C 2.042 177.966 176.000 -0.126 0.000 0.986 49 Q CA 1.901 57.621 55.803 -0.139 0.000 0.843 49 Q CB -0.268 28.384 28.738 -0.144 0.000 0.904 49 Q HN 0.270 nan 8.270 nan 0.000 0.420 50 A N -0.181 122.441 122.820 -0.331 0.000 1.877 50 A HA -0.244 4.077 4.320 0.001 0.000 0.216 50 A C 1.928 179.304 177.584 -0.348 0.000 1.186 50 A CA 2.026 53.836 52.037 -0.378 0.000 0.620 50 A CB -1.052 17.834 19.000 -0.191 0.000 0.822 50 A HN 0.623 nan 8.150 nan 0.000 0.443 51 H N -1.647 117.212 119.070 -0.352 0.000 2.289 51 H HA -0.238 4.319 4.556 0.001 0.000 0.294 51 H C 1.842 177.217 175.328 0.078 0.000 1.095 51 H CA 2.601 58.490 56.048 -0.265 0.000 1.256 51 H CB -0.278 29.162 29.762 -0.535 0.000 1.359 51 H HN 0.615 nan 8.280 nan 0.000 0.487 52 W N 0.642 121.950 121.300 0.013 0.000 2.388 52 W HA -0.010 4.650 4.660 0.001 0.000 0.294 52 W C 1.125 177.671 176.519 0.044 0.000 1.212 52 W CA 0.785 58.150 57.345 0.032 0.000 1.271 52 W CB -0.560 28.957 29.460 0.096 0.000 1.126 52 W HN 0.382 nan 8.180 nan 0.000 0.535 53 N N 0.342 119.198 118.700 0.260 0.000 2.251 53 N HA 0.065 4.805 4.740 0.001 0.000 0.217 53 N C 0.379 176.041 175.510 0.253 0.000 1.124 53 N CA 0.174 53.385 53.050 0.267 0.000 0.843 53 N CB -0.025 38.662 38.487 0.334 0.000 1.024 53 N HN 0.211 nan 8.380 nan 0.000 0.501 54 M N -0.368 119.299 119.600 0.113 0.000 2.342 54 M HA 0.515 4.996 4.480 0.001 0.000 0.332 54 M C -0.366 176.060 176.300 0.209 0.000 1.166 54 M CA -0.267 55.162 55.300 0.216 0.000 1.086 54 M CB 1.519 34.208 32.600 0.148 0.000 1.541 54 M HN -0.238 nan 8.290 nan 0.000 0.462 55 R N 0.551 121.159 120.500 0.180 0.000 2.680 55 R HA 0.839 5.179 4.340 0.001 0.000 0.269 55 R C -0.713 175.622 176.300 0.058 0.000 1.026 55 R CA -0.266 55.813 56.100 -0.035 0.000 0.889 55 R CB 2.427 32.673 30.300 -0.089 0.000 1.241 55 R HN 1.173 nan 8.270 nan 0.000 0.463 56 G N 0.486 109.291 108.800 0.008 0.000 2.373 56 G HA2 0.226 4.187 3.960 0.001 0.000 0.634 56 G HA3 0.226 4.187 3.960 0.001 0.000 0.634 56 G C -1.123 173.828 174.900 0.084 0.000 1.267 56 G CA -0.599 44.529 45.100 0.047 0.000 1.008 56 G HN 0.765 nan 8.290 nan 0.000 0.497 57 A N -0.141 122.715 122.820 0.061 0.000 2.565 57 A HA 0.460 4.780 4.320 0.001 0.000 0.237 57 A C 1.352 178.978 177.584 0.070 0.000 1.053 57 A CA 1.830 53.900 52.037 0.054 0.000 0.755 57 A CB -0.255 18.764 19.000 0.032 0.000 0.980 57 A HN 2.606 nan 8.150 nan 0.000 0.506 58 N N -0.008 118.726 118.700 0.056 0.000 2.741 58 N HA -0.245 4.495 4.740 0.001 0.000 0.250 58 N C 0.036 175.571 175.510 0.042 0.000 1.115 58 N CA 1.479 54.543 53.050 0.025 0.000 0.724 58 N CB -1.893 36.586 38.487 -0.013 0.000 1.090 58 N HN 0.798 nan 8.380 nan 0.000 0.558 59 F N 0.466 120.396 119.950 -0.033 0.000 2.031 59 F HA -0.102 4.426 4.527 0.001 0.000 0.295 59 F C 2.125 177.907 175.800 -0.029 0.000 1.133 59 F CA 1.824 59.803 58.000 -0.036 0.000 1.188 59 F CB -0.558 38.407 39.000 -0.059 0.000 0.974 59 F HN 0.179 nan 8.300 nan 0.000 0.473 60 I N 1.299 121.629 120.570 -0.401 0.000 2.118 60 I HA -0.267 3.904 4.170 0.001 0.000 0.241 60 I C 2.451 178.360 176.117 -0.346 0.000 1.070 60 I CA 1.872 62.861 61.300 -0.518 0.000 1.327 60 I CB -1.204 36.730 38.000 -0.110 0.000 1.034 60 I HN 0.297 nan 8.210 nan 0.000 0.405 61 A N -0.633 122.054 122.820 -0.221 0.000 1.902 61 A HA -0.151 4.170 4.320 0.001 0.000 0.217 61 A C 2.390 179.821 177.584 -0.255 0.000 1.181 61 A CA 2.151 54.066 52.037 -0.204 0.000 0.623 61 A CB -1.238 17.662 19.000 -0.167 0.000 0.818 61 A HN 0.338 nan 8.150 nan 0.000 0.443 62 V N -0.576 119.187 119.914 -0.251 0.000 2.358 62 V HA -0.251 3.869 4.120 0.001 0.000 0.246 62 V C 2.446 178.369 176.094 -0.285 0.000 1.047 62 V CA 2.426 64.573 62.300 -0.255 0.000 1.035 62 V CB -0.983 30.744 31.823 -0.160 0.000 0.658 62 V HN 0.854 nan 8.190 nan 0.000 0.452 63 H N 0.892 119.678 119.070 -0.473 0.000 2.319 63 H HA -0.199 4.357 4.556 0.001 0.000 0.297 63 H C 2.266 177.472 175.328 -0.203 0.000 1.097 63 H CA 2.485 58.253 56.048 -0.467 0.000 1.285 63 H CB 0.003 29.151 29.762 -1.023 0.000 1.368 63 H HN 0.543 nan 8.280 nan 0.000 0.495 64 E N -0.172 119.864 120.200 -0.274 0.000 2.072 64 E HA -0.170 4.180 4.350 0.001 0.000 0.190 64 E C 2.423 178.808 176.600 -0.359 0.000 0.982 64 E CA 0.946 57.188 56.400 -0.264 0.000 0.803 64 E CB -0.156 29.445 29.700 -0.165 0.000 0.755 64 E HN 0.541 nan 8.360 nan 0.000 0.453 65 M N 1.086 120.438 119.600 -0.415 0.000 2.082 65 M HA -0.229 4.252 4.480 0.001 0.000 0.258 65 M C 2.104 177.791 176.300 -1.021 0.000 1.069 65 M CA 1.591 56.520 55.300 -0.618 0.000 1.102 65 M CB -0.082 32.156 32.600 -0.603 0.000 1.336 65 M HN 0.109 nan 8.290 nan 0.000 0.404 66 L N -0.004 120.714 121.223 -0.841 0.000 2.042 66 L HA -0.252 4.089 4.340 0.001 0.000 0.210 66 L C 2.124 178.616 176.870 -0.631 0.000 1.076 66 L CA 1.796 56.164 54.840 -0.787 0.000 0.749 66 L CB -0.962 40.837 42.059 -0.433 0.000 0.893 66 L HN 0.406 nan 8.230 nan 0.000 0.432 67 D N 0.026 120.046 120.400 -0.633 0.000 2.144 67 D HA -0.155 4.486 4.640 0.001 0.000 0.199 67 D C 2.151 178.234 176.300 -0.363 0.000 0.984 67 D CA 1.362 55.002 54.000 -0.599 0.000 0.834 67 D CB -0.041 40.421 40.800 -0.564 0.000 0.955 67 D HN 0.224 nan 8.370 nan 0.000 0.465 68 G N -0.627 107.963 108.800 -0.350 0.000 2.418 68 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 68 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 68 G C 1.607 176.451 174.900 -0.094 0.000 1.158 68 G CA 0.416 45.400 45.100 -0.194 0.000 0.771 68 G HN 0.373 nan 8.290 nan 0.000 0.545 69 F N 0.427 120.119 119.950 -0.431 0.000 2.126 69 F HA -0.096 4.431 4.527 0.001 0.000 0.299 69 F C 2.991 178.670 175.800 -0.200 0.000 1.096 69 F CA 0.842 58.483 58.000 -0.598 0.000 1.255 69 F CB -0.110 38.524 39.000 -0.609 0.000 0.997 69 F HN 0.034 nan 8.300 nan 0.000 0.479 70 R N 0.987 121.487 120.500 0.000 0.000 2.096 70 R HA -0.159 4.181 4.340 0.001 0.000 0.240 70 R C 1.960 178.269 176.300 0.014 0.000 1.139 70 R CA 2.183 58.266 56.100 -0.029 0.000 0.952 70 R CB -1.017 29.180 30.300 -0.172 0.000 0.854 70 R HN 0.173 nan 8.270 nan 0.000 0.436 71 T N 0.926 115.475 114.554 -0.008 0.000 2.684 71 T HA -0.136 4.215 4.350 0.001 0.000 0.267 71 T C 1.848 176.592 174.700 0.074 0.000 1.036 71 T CA 1.772 63.881 62.100 0.015 0.000 1.148 71 T CB -0.369 68.497 68.868 -0.004 0.000 0.863 71 T HN 0.470 nan 8.240 nan 0.000 0.436 72 A N 1.188 124.097 122.820 0.149 0.000 1.902 72 A HA -0.013 4.308 4.320 0.001 0.000 0.217 72 A C 2.209 179.988 177.584 0.324 0.000 1.181 72 A CA 1.140 53.322 52.037 0.242 0.000 0.623 72 A CB -0.836 18.470 19.000 0.511 0.000 0.818 72 A HN 0.328 nan 8.150 nan 0.000 0.443 73 L N -0.054 121.387 121.223 0.362 0.000 2.013 73 L HA -0.188 4.153 4.340 0.001 0.000 0.212 73 L C 2.429 179.493 176.870 0.323 0.000 1.073 73 L CA 1.639 56.706 54.840 0.378 0.000 0.753 73 L CB -0.784 41.391 42.059 0.193 0.000 0.890 73 L HN 0.426 nan 8.230 nan 0.000 0.432 74 I N -0.764 119.910 120.570 0.173 0.000 2.226 74 I HA -0.307 3.863 4.170 0.001 0.000 0.245 74 I C 2.045 178.203 176.117 0.068 0.000 1.100 74 I CA 1.233 62.596 61.300 0.106 0.000 1.374 74 I CB -0.359 37.673 38.000 0.054 0.000 1.057 74 I HN 0.304 nan 8.210 nan 0.000 0.413 75 D N -0.233 120.181 120.400 0.023 0.000 2.117 75 D HA -0.179 4.461 4.640 0.001 0.000 0.198 75 D C 2.108 178.358 176.300 -0.084 0.000 0.982 75 D CA 1.259 55.220 54.000 -0.065 0.000 0.828 75 D CB -0.387 40.327 40.800 -0.144 0.000 0.967 75 D HN 0.407 nan 8.370 nan 0.000 0.464 76 H N 0.781 119.882 119.070 0.052 0.000 2.321 76 H HA -0.050 4.506 4.556 0.001 0.000 0.300 76 H C 2.417 177.659 175.328 -0.144 0.000 1.087 76 H CA 0.519 56.551 56.048 -0.027 0.000 1.319 76 H CB -0.574 29.222 29.762 0.057 0.000 1.379 76 H HN 0.152 nan 8.280 nan 0.000 0.501 77 L N 1.036 122.285 121.223 0.043 0.000 1.990 77 L HA -0.229 4.112 4.340 0.001 0.000 0.213 77 L C 1.802 178.640 176.870 -0.054 0.000 1.072 77 L CA 1.951 56.755 54.840 -0.059 0.000 0.755 77 L CB -0.236 41.883 42.059 0.101 0.000 0.889 77 L HN 0.080 nan 8.230 nan 0.000 0.432 78 D N -0.568 119.822 120.400 -0.016 0.000 2.144 78 D HA -0.161 4.479 4.640 0.001 0.000 0.199 78 D C 2.144 178.420 176.300 -0.040 0.000 0.984 78 D CA 1.764 55.750 54.000 -0.023 0.000 0.834 78 D CB -0.257 40.534 40.800 -0.015 0.000 0.955 78 D HN 0.421 nan 8.370 nan 0.000 0.465 79 T N 0.660 115.187 114.554 -0.046 0.000 2.746 79 T HA -0.109 4.241 4.350 0.001 0.000 0.267 79 T C 2.126 176.788 174.700 -0.064 0.000 1.039 79 T CA 0.977 63.049 62.100 -0.048 0.000 1.142 79 T CB -0.129 68.719 68.868 -0.034 0.000 0.866 79 T HN 0.169 nan 8.240 nan 0.000 0.444 80 M N 0.948 120.488 119.600 -0.100 0.000 2.132 80 M HA -0.017 4.464 4.480 0.001 0.000 0.263 80 M C 2.878 179.125 176.300 -0.088 0.000 1.065 80 M CA 1.503 56.730 55.300 -0.122 0.000 1.122 80 M CB -0.537 31.935 32.600 -0.213 0.000 1.365 80 M HN 0.297 nan 8.290 nan 0.000 0.411 81 A N 0.638 123.413 122.820 -0.074 0.000 1.883 81 A HA -0.199 4.122 4.320 0.001 0.000 0.217 81 A C 1.941 179.501 177.584 -0.041 0.000 1.186 81 A CA 1.906 53.914 52.037 -0.050 0.000 0.624 81 A CB -0.769 18.210 19.000 -0.035 0.000 0.822 81 A HN 0.550 nan 8.150 nan 0.000 0.444 82 E N -1.106 119.070 120.200 -0.039 0.000 2.110 82 E HA -0.224 4.126 4.350 0.001 0.000 0.193 82 E C 2.278 178.855 176.600 -0.038 0.000 0.988 82 E CA 1.202 57.581 56.400 -0.034 0.000 0.804 82 E CB -0.128 29.553 29.700 -0.031 0.000 0.745 82 E HN 0.457 nan 8.360 nan 0.000 0.458 83 R N 1.309 121.783 120.500 -0.044 0.000 2.081 83 R HA -0.087 4.254 4.340 0.001 0.000 0.235 83 R C 2.002 178.276 176.300 -0.044 0.000 1.131 83 R CA 1.669 57.742 56.100 -0.045 0.000 0.960 83 R CB -0.757 29.512 30.300 -0.051 0.000 0.856 83 R HN 0.145 nan 8.270 nan 0.000 0.436 84 A N -0.237 122.556 122.820 -0.045 0.000 1.883 84 A HA -0.125 4.195 4.320 0.001 0.000 0.217 84 A C 2.349 179.912 177.584 -0.034 0.000 1.186 84 A CA 1.942 53.955 52.037 -0.039 0.000 0.624 84 A CB -0.890 18.088 19.000 -0.038 0.000 0.822 84 A HN 0.183 nan 8.150 nan 0.000 0.444 85 V N -0.176 119.719 119.914 -0.032 0.000 2.407 85 V HA -0.317 3.804 4.120 0.001 0.000 0.248 85 V C 2.605 178.679 176.094 -0.035 0.000 1.055 85 V CA 2.266 64.549 62.300 -0.028 0.000 1.049 85 V CB -0.917 30.892 31.823 -0.023 0.000 0.662 85 V HN 0.647 nan 8.190 nan 0.000 0.455 86 Q N -0.457 119.320 119.800 -0.039 0.000 2.170 86 Q HA -0.079 4.261 4.340 0.001 0.000 0.203 86 Q C 1.887 177.854 176.000 -0.056 0.000 0.976 86 Q CA 1.251 57.027 55.803 -0.046 0.000 0.858 86 Q CB -0.134 28.578 28.738 -0.043 0.000 0.907 86 Q HN 0.548 nan 8.270 nan 0.000 0.433 87 L N -0.924 120.269 121.223 -0.050 0.000 2.612 87 L HA 0.171 4.511 4.340 0.001 0.000 0.230 87 L C 0.975 177.814 176.870 -0.051 0.000 1.140 87 L CA 0.355 55.163 54.840 -0.052 0.000 0.896 87 L CB -0.015 42.018 42.059 -0.043 0.000 1.065 87 L HN 0.423 nan 8.230 nan 0.000 0.447 88 G N -0.487 108.284 108.800 -0.049 0.000 2.175 88 G HA2 -0.218 3.742 3.960 0.001 0.000 0.244 88 G HA3 -0.218 3.742 3.960 0.001 0.000 0.244 88 G C 0.542 175.429 174.900 -0.021 0.000 0.982 88 G CA -0.160 44.916 45.100 -0.039 0.000 0.641 88 G HN 0.509 nan 8.290 nan 0.000 0.527 89 G N -1.297 107.490 108.800 -0.022 0.000 2.510 89 G HA2 0.632 4.592 3.960 0.001 0.000 0.280 89 G HA3 0.632 4.592 3.960 0.001 0.000 0.280 89 G C -0.438 174.454 174.900 -0.012 0.000 1.386 89 G CA 0.075 45.166 45.100 -0.016 0.000 1.047 89 G HN 0.992 nan 8.290 nan 0.000 0.527 90 V N 0.528 120.436 119.914 -0.009 0.000 2.443 90 V HA 0.581 4.701 4.120 0.001 0.000 0.293 90 V C 0.500 176.589 176.094 -0.009 0.000 1.021 90 V CA -0.825 61.471 62.300 -0.007 0.000 0.848 90 V CB 0.971 32.793 31.823 -0.001 0.000 0.998 90 V HN 1.040 nan 8.190 nan 0.000 0.424 91 A N 6.538 129.352 122.820 -0.010 0.000 2.450 91 A HA 0.659 4.979 4.320 0.001 0.000 0.255 91 A C -0.381 177.200 177.584 -0.005 0.000 1.096 91 A CA 0.020 52.050 52.037 -0.012 0.000 0.778 91 A CB 0.010 19.001 19.000 -0.015 0.000 1.031 91 A HN 0.815 nan 8.150 nan 0.000 0.494 92 L N 3.013 124.234 121.223 -0.003 0.000 2.298 92 L HA 0.597 4.938 4.340 0.001 0.000 0.284 92 L C 0.991 177.866 176.870 0.009 0.000 1.013 92 L CA -0.085 54.757 54.840 0.004 0.000 0.824 92 L CB 1.830 43.892 42.059 0.005 0.000 1.221 92 L HN 0.874 nan 8.230 nan 0.000 0.418 93 G N 0.584 109.391 108.800 0.012 0.000 4.385 93 G HA2 0.074 4.034 3.960 0.001 0.000 0.283 93 G HA3 0.074 4.034 3.960 0.001 0.000 0.283 93 G C 0.315 175.229 174.900 0.022 0.000 1.020 93 G CA -0.006 45.105 45.100 0.019 0.000 0.790 93 G HN 0.517 nan 8.290 nan 0.000 0.420 94 T N -2.658 111.908 114.554 0.020 0.000 2.899 94 T HA 0.307 4.658 4.350 0.001 0.000 0.295 94 T C 1.530 176.245 174.700 0.026 0.000 1.033 94 T CA 0.658 62.771 62.100 0.022 0.000 1.084 94 T CB 1.880 70.760 68.868 0.019 0.000 0.979 94 T HN -0.051 nan 8.240 nan 0.000 0.532 95 T N 1.201 115.773 114.554 0.029 0.000 2.699 95 T HA -0.208 4.143 4.350 0.001 0.000 0.268 95 T C 2.036 176.755 174.700 0.030 0.000 1.036 95 T CA 2.026 64.145 62.100 0.033 0.000 1.147 95 T CB -0.528 68.361 68.868 0.035 0.000 0.862 95 T HN 0.742 nan 8.240 nan 0.000 0.446 96 Q N 0.553 120.369 119.800 0.026 0.000 2.061 96 Q HA -0.052 4.288 4.340 0.001 0.000 0.204 96 Q C 2.485 178.499 176.000 0.023 0.000 0.984 96 Q CA 1.373 57.190 55.803 0.024 0.000 0.846 96 Q CB -1.296 27.454 28.738 0.020 0.000 0.902 96 Q HN 0.514 nan 8.270 nan 0.000 0.421 97 V N 1.767 121.694 119.914 0.022 0.000 2.343 97 V HA -0.219 3.901 4.120 0.001 0.000 0.247 97 V C 2.516 178.624 176.094 0.024 0.000 1.051 97 V CA 1.255 63.568 62.300 0.020 0.000 1.036 97 V CB -0.510 31.323 31.823 0.018 0.000 0.654 97 V HN 0.232 nan 8.190 nan 0.000 0.451 98 I N 0.800 121.387 120.570 0.027 0.000 2.142 98 I HA -0.250 3.921 4.170 0.001 0.000 0.240 98 I C 2.484 178.620 176.117 0.031 0.000 1.078 98 I CA 1.867 63.186 61.300 0.031 0.000 1.343 98 I CB -1.652 36.369 38.000 0.035 0.000 1.046 98 I HN 0.484 nan 8.210 nan 0.000 0.405 99 N N 1.157 119.876 118.700 0.032 0.000 2.104 99 N HA -0.205 4.536 4.740 0.001 0.000 0.190 99 N C 1.948 177.476 175.510 0.029 0.000 1.024 99 N CA 2.254 55.324 53.050 0.033 0.000 0.853 99 N CB 0.149 38.657 38.487 0.034 0.000 1.008 99 N HN 0.454 nan 8.380 nan 0.000 0.424 100 S N -0.605 115.110 115.700 0.025 0.000 2.446 100 S HA 0.086 4.557 4.470 0.001 0.000 0.225 100 S C 1.394 176.006 174.600 0.021 0.000 1.016 100 S CA 0.403 58.617 58.200 0.022 0.000 0.943 100 S CB 0.100 63.312 63.200 0.019 0.000 0.786 100 S HN 0.290 nan 8.310 nan 0.000 0.508 101 K N 1.142 121.556 120.400 0.022 0.000 2.413 101 K HA 0.182 4.503 4.320 0.001 0.000 0.204 101 K C 0.252 176.866 176.600 0.023 0.000 1.041 101 K CA 0.003 56.303 56.287 0.021 0.000 1.082 101 K CB 0.821 33.332 32.500 0.018 0.000 0.871 101 K HN 0.340 nan 8.250 nan 0.000 0.535 102 T N 2.953 117.523 114.554 0.027 0.000 2.901 102 T HA 0.115 4.466 4.350 0.001 0.000 0.301 102 T C -1.595 173.121 174.700 0.026 0.000 1.012 102 T CA -1.280 60.837 62.100 0.028 0.000 1.135 102 T CB 0.838 69.724 68.868 0.031 0.000 0.936 102 T HN 0.034 nan 8.240 nan 0.000 0.539 103 P HA 0.238 nan 4.420 nan 0.000 0.262 103 P C -0.194 177.119 177.300 0.022 0.000 1.304 103 P CA 0.007 63.119 63.100 0.020 0.000 0.859 103 P CB 0.207 31.918 31.700 0.017 0.000 1.310 104 L N 0.695 121.933 121.223 0.026 0.000 2.275 104 L HA 0.350 4.690 4.340 0.001 0.000 0.288 104 L C 0.859 177.760 176.870 0.053 0.000 1.046 104 L CA -0.954 53.909 54.840 0.038 0.000 0.805 104 L CB 1.333 43.413 42.059 0.035 0.000 1.193 104 L HN -0.133 nan 8.230 nan 0.000 0.426 105 K N 2.506 122.939 120.400 0.055 0.000 2.451 105 K HA 0.018 4.338 4.320 0.001 0.000 0.280 105 K C 0.376 177.022 176.600 0.077 0.000 1.020 105 K CA -0.080 56.237 56.287 0.051 0.000 1.008 105 K CB 0.714 33.235 32.500 0.035 0.000 0.917 105 K HN 0.593 nan 8.250 nan 0.000 0.478 106 S N 3.749 119.489 115.700 0.067 0.000 2.642 106 S HA -0.176 4.295 4.470 0.001 0.000 0.308 106 S C -0.614 174.053 174.600 0.113 0.000 1.255 106 S CA -0.117 58.139 58.200 0.092 0.000 1.057 106 S CB -0.005 63.234 63.200 0.064 0.000 0.785 106 S HN 0.467 nan 8.310 nan 0.000 0.500 107 Y N 6.979 127.305 120.300 0.044 0.000 2.335 107 Y HA 0.367 4.917 4.550 0.001 0.000 0.331 107 Y C -1.648 174.280 175.900 0.047 0.000 1.094 107 Y CA -1.979 56.153 58.100 0.053 0.000 1.253 107 Y CB 0.647 39.153 38.460 0.076 0.000 1.203 107 Y HN 0.545 nan 8.280 nan 0.000 0.508 108 P HA -0.006 nan 4.420 nan 0.000 0.263 108 P C -0.294 176.985 177.300 -0.035 0.000 1.195 108 P CA 0.465 63.428 63.100 -0.228 0.000 0.762 108 P CB 0.764 32.238 31.700 -0.377 0.000 0.799 109 L N 2.386 123.630 121.223 0.035 0.000 2.685 109 L HA 0.134 4.475 4.340 0.001 0.000 0.233 109 L C 1.110 177.989 176.870 0.015 0.000 1.173 109 L CA 0.249 55.147 54.840 0.096 0.000 0.961 109 L CB -0.388 41.735 42.059 0.107 0.000 1.217 109 L HN 0.411 nan 8.230 nan 0.000 0.478 110 D N 0.255 120.610 120.400 -0.075 0.000 2.525 110 D HA 0.085 4.725 4.640 0.001 0.000 0.231 110 D C 0.547 176.690 176.300 -0.260 0.000 1.216 110 D CA -0.185 53.747 54.000 -0.114 0.000 0.813 110 D CB 0.233 41.010 40.800 -0.038 0.000 1.108 110 D HN 0.358 nan 8.370 nan 0.000 0.524 111 I N -2.119 118.239 120.570 -0.354 0.000 2.797 111 I HA 0.421 4.592 4.170 0.001 0.000 0.310 111 I C 0.375 176.156 176.117 -0.560 0.000 0.990 111 I CA -0.608 60.450 61.300 -0.403 0.000 1.228 111 I CB 1.393 39.111 38.000 -0.469 0.000 1.406 111 I HN -0.226 nan 8.210 nan 0.000 0.534 112 H N 1.347 120.427 119.070 0.016 0.000 3.051 112 H HA 0.151 4.707 4.556 0.001 0.000 0.218 112 H C 0.043 175.502 175.328 0.219 0.000 0.898 112 H CA -0.227 55.942 56.048 0.202 0.000 0.989 112 H CB 0.033 29.864 29.762 0.114 0.000 1.343 112 H HN 0.698 nan 8.280 nan 0.000 0.499 113 N N 1.748 120.569 118.700 0.202 0.000 2.356 113 N HA -0.068 4.672 4.740 0.001 0.000 0.252 113 N C 1.459 177.097 175.510 0.213 0.000 1.241 113 N CA 0.193 53.338 53.050 0.157 0.000 0.861 113 N CB 1.097 39.629 38.487 0.075 0.000 1.075 113 N HN -0.147 nan 8.380 nan 0.000 0.461 114 V N 2.506 122.544 119.914 0.206 0.000 2.287 114 V HA -0.288 3.832 4.120 0.001 0.000 0.248 114 V C 2.220 178.410 176.094 0.161 0.000 1.053 114 V CA 1.653 64.081 62.300 0.213 0.000 1.027 114 V CB -0.644 31.273 31.823 0.155 0.000 0.646 114 V HN 0.743 nan 8.190 nan 0.000 0.447 115 Q N -0.384 119.475 119.800 0.100 0.000 2.135 115 Q HA -0.224 4.117 4.340 0.001 0.000 0.204 115 Q C 2.047 178.081 176.000 0.057 0.000 0.981 115 Q CA 1.705 57.548 55.803 0.066 0.000 0.856 115 Q CB -0.597 28.166 28.738 0.042 0.000 0.902 115 Q HN 0.661 nan 8.270 nan 0.000 0.425 116 D N -0.286 120.133 120.400 0.032 0.000 2.097 116 D HA -0.141 4.500 4.640 0.001 0.000 0.195 116 D C 1.893 178.174 176.300 -0.033 0.000 0.989 116 D CA 0.995 54.968 54.000 -0.044 0.000 0.827 116 D CB -0.278 40.443 40.800 -0.131 0.000 0.966 116 D HN 0.364 nan 8.370 nan 0.000 0.456 117 H N -0.082 119.044 119.070 0.094 0.000 2.353 117 H HA -0.067 4.489 4.556 0.001 0.000 0.300 117 H C 2.168 177.587 175.328 0.151 0.000 1.090 117 H CA 0.534 56.689 56.048 0.179 0.000 1.327 117 H CB -0.198 29.679 29.762 0.191 0.000 1.383 117 H HN 0.078 nan 8.280 nan 0.000 0.508 118 L N 1.379 122.728 121.223 0.209 0.000 2.042 118 L HA -0.175 4.165 4.340 0.001 0.000 0.210 118 L C 2.305 179.237 176.870 0.103 0.000 1.076 118 L CA 1.664 56.575 54.840 0.119 0.000 0.749 118 L CB -0.539 41.564 42.059 0.073 0.000 0.893 118 L HN 0.125 nan 8.230 nan 0.000 0.432 119 K N -1.079 119.372 120.400 0.085 0.000 2.057 119 K HA -0.128 4.193 4.320 0.001 0.000 0.206 119 K C 1.942 178.593 176.600 0.086 0.000 1.050 119 K CA 0.987 57.313 56.287 0.066 0.000 0.935 119 K CB -0.080 32.440 32.500 0.033 0.000 0.715 119 K HN 0.210 nan 8.250 nan 0.000 0.439 120 E N 1.044 121.300 120.200 0.093 0.000 2.110 120 E HA -0.155 4.195 4.350 0.001 0.000 0.193 120 E C 2.104 178.871 176.600 0.278 0.000 0.988 120 E CA 1.005 57.474 56.400 0.114 0.000 0.804 120 E CB -0.149 29.537 29.700 -0.025 0.000 0.745 120 E HN 0.302 nan 8.360 nan 0.000 0.458 121 L N 0.385 121.800 121.223 0.320 0.000 2.027 121 L HA -0.125 4.215 4.340 0.001 0.000 0.206 121 L C 2.583 179.607 176.870 0.258 0.000 1.074 121 L CA 1.044 56.071 54.840 0.312 0.000 0.745 121 L CB -0.576 41.583 42.059 0.167 0.000 0.898 121 L HN 0.053 nan 8.230 nan 0.000 0.433 122 A N 0.118 123.027 122.820 0.150 0.000 1.917 122 A HA -0.285 4.035 4.320 0.001 0.000 0.219 122 A C 1.915 179.598 177.584 0.165 0.000 1.182 122 A CA 2.299 54.415 52.037 0.131 0.000 0.633 122 A CB -0.634 18.422 19.000 0.093 0.000 0.819 122 A HN 0.386 nan 8.150 nan 0.000 0.448 123 D N -0.613 119.875 120.400 0.146 0.000 2.084 123 D HA -0.130 4.510 4.640 0.001 0.000 0.194 123 D C 2.237 178.616 176.300 0.131 0.000 0.990 123 D CA 1.182 55.253 54.000 0.118 0.000 0.826 123 D CB -0.318 40.535 40.800 0.089 0.000 0.971 123 D HN 0.289 nan 8.370 nan 0.000 0.453 124 R N -0.019 120.587 120.500 0.177 0.000 2.081 124 R HA -0.115 4.226 4.340 0.001 0.000 0.235 124 R C 2.383 178.734 176.300 0.086 0.000 1.131 124 R CA 0.730 56.910 56.100 0.134 0.000 0.960 124 R CB -1.195 29.209 30.300 0.173 0.000 0.856 124 R HN 0.369 nan 8.270 nan 0.000 0.436 125 Y N 1.258 121.570 120.300 0.019 0.000 2.181 125 Y HA -0.123 4.427 4.550 0.001 0.000 0.288 125 Y C 2.582 178.464 175.900 -0.030 0.000 1.146 125 Y CA 1.238 59.326 58.100 -0.021 0.000 1.164 125 Y CB -0.621 37.850 38.460 0.017 0.000 0.982 125 Y HN 0.120 nan 8.280 nan 0.000 0.515 126 A N 0.177 123.090 122.820 0.155 0.000 1.883 126 A HA -0.196 4.125 4.320 0.001 0.000 0.217 126 A C 2.287 179.889 177.584 0.030 0.000 1.186 126 A CA 1.902 53.988 52.037 0.082 0.000 0.624 126 A CB -1.082 17.967 19.000 0.081 0.000 0.822 126 A HN 0.466 nan 8.150 nan 0.000 0.444 127 I N -0.430 120.154 120.570 0.023 0.000 2.127 127 I HA -0.247 3.923 4.170 0.001 0.000 0.241 127 I C 2.385 178.483 176.117 -0.032 0.000 1.075 127 I CA 1.529 62.829 61.300 0.000 0.000 1.334 127 I CB -0.420 37.584 38.000 0.006 0.000 1.040 127 I HN 0.177 nan 8.210 nan 0.000 0.405 128 V N 0.976 120.838 119.914 -0.087 0.000 2.343 128 V HA -0.275 3.845 4.120 0.001 0.000 0.247 128 V C 2.695 178.719 176.094 -0.117 0.000 1.051 128 V CA 1.890 64.103 62.300 -0.144 0.000 1.036 128 V CB -1.112 30.498 31.823 -0.355 0.000 0.654 128 V HN 0.493 nan 8.190 nan 0.000 0.451 129 A N 0.773 123.526 122.820 -0.112 0.000 1.865 129 A HA -0.255 4.065 4.320 0.001 0.000 0.217 129 A C 2.098 179.656 177.584 -0.043 0.000 1.191 129 A CA 2.225 54.214 52.037 -0.081 0.000 0.623 129 A CB -0.756 18.221 19.000 -0.039 0.000 0.826 129 A HN 0.590 nan 8.150 nan 0.000 0.444 130 N N 0.132 118.818 118.700 -0.023 0.000 2.120 130 N HA -0.154 4.587 4.740 0.001 0.000 0.188 130 N C 1.514 177.017 175.510 -0.011 0.000 1.024 130 N CA 1.559 54.601 53.050 -0.014 0.000 0.852 130 N CB -0.485 38.000 38.487 -0.003 0.000 1.003 130 N HN 0.610 nan 8.380 nan 0.000 0.424 131 D N 0.922 121.318 120.400 -0.007 0.000 2.077 131 D HA -0.093 4.547 4.640 0.001 0.000 0.196 131 D C 1.932 178.238 176.300 0.011 0.000 0.986 131 D CA 0.577 54.579 54.000 0.004 0.000 0.829 131 D CB -0.384 40.423 40.800 0.011 0.000 0.983 131 D HN -0.019 nan 8.370 nan 0.000 0.453 132 V N 0.693 120.624 119.914 0.029 0.000 2.490 132 V HA -0.182 3.939 4.120 0.001 0.000 0.250 132 V C 2.637 178.730 176.094 -0.002 0.000 1.061 132 V CA 2.179 64.505 62.300 0.043 0.000 1.064 132 V CB -0.477 31.425 31.823 0.132 0.000 0.670 132 V HN 0.183 nan 8.190 nan 0.000 0.461 133 R N -0.363 120.126 120.500 -0.018 0.000 2.115 133 R HA -0.158 4.182 4.340 0.001 0.000 0.230 133 R C 2.313 178.596 176.300 -0.027 0.000 1.111 133 R CA 1.800 57.880 56.100 -0.033 0.000 0.976 133 R CB -0.131 30.146 30.300 -0.039 0.000 0.870 133 R HN 0.486 nan 8.270 nan 0.000 0.445 134 K N -0.417 119.972 120.400 -0.018 0.000 2.167 134 K HA 0.057 4.377 4.320 0.001 0.000 0.203 134 K C 1.931 178.521 176.600 -0.017 0.000 1.052 134 K CA 0.946 57.223 56.287 -0.017 0.000 0.956 134 K CB 0.043 32.536 32.500 -0.012 0.000 0.735 134 K HN 0.170 nan 8.250 nan 0.000 0.451 135 A N 1.420 124.231 122.820 -0.015 0.000 2.024 135 A HA -0.165 4.155 4.320 0.001 0.000 0.220 135 A C 2.001 179.569 177.584 -0.027 0.000 1.164 135 A CA 1.217 53.243 52.037 -0.018 0.000 0.643 135 A CB -0.717 18.273 19.000 -0.016 0.000 0.806 135 A HN 0.192 nan 8.150 nan 0.000 0.451 136 I N -0.466 120.085 120.570 -0.030 0.000 2.127 136 I HA -0.243 3.928 4.170 0.001 0.000 0.241 136 I C 2.673 178.772 176.117 -0.029 0.000 1.075 136 I CA 1.440 62.720 61.300 -0.035 0.000 1.334 136 I CB -0.710 37.267 38.000 -0.038 0.000 1.040 136 I HN 0.399 nan 8.210 nan 0.000 0.405 137 G N -0.303 108.482 108.800 -0.026 0.000 2.484 137 G HA2 -0.220 3.740 3.960 0.001 0.000 0.218 137 G HA3 -0.220 3.740 3.960 0.001 0.000 0.218 137 G C 1.519 176.407 174.900 -0.020 0.000 1.130 137 G CA 0.347 45.434 45.100 -0.022 0.000 0.784 137 G HN 0.464 nan 8.290 nan 0.000 0.543 138 E N 0.342 120.530 120.200 -0.020 0.000 2.427 138 E HA 0.274 4.624 4.350 0.001 0.000 0.196 138 E C 1.192 177.780 176.600 -0.020 0.000 1.028 138 E CA -0.076 56.313 56.400 -0.018 0.000 0.864 138 E CB -0.002 29.688 29.700 -0.016 0.000 0.813 138 E HN 0.302 nan 8.360 nan 0.000 0.514 139 A N 1.270 124.075 122.820 -0.024 0.000 2.354 139 A HA 0.154 4.474 4.320 0.001 0.000 0.281 139 A C 0.570 178.140 177.584 -0.024 0.000 1.174 139 A CA -0.401 51.620 52.037 -0.027 0.000 0.828 139 A CB 0.542 19.523 19.000 -0.033 0.000 1.099 139 A HN 0.159 nan 8.150 nan 0.000 0.516 140 K N 1.658 122.044 120.400 -0.022 0.000 2.044 140 K HA -0.061 4.259 4.320 0.001 0.000 0.204 140 K C 0.213 176.800 176.600 -0.022 0.000 1.049 140 K CA 0.965 57.239 56.287 -0.020 0.000 0.945 140 K CB -0.110 32.379 32.500 -0.018 0.000 0.724 140 K HN 0.777 nan 8.250 nan 0.000 0.440 141 D N 1.840 122.225 120.400 -0.025 0.000 2.382 141 D HA -0.053 4.587 4.640 0.001 0.000 0.259 141 D C 0.436 176.720 176.300 -0.027 0.000 1.224 141 D CA 0.160 54.144 54.000 -0.026 0.000 0.894 141 D CB 0.559 41.341 40.800 -0.029 0.000 1.127 141 D HN 0.041 nan 8.370 nan 0.000 0.487 142 D N 3.410 123.795 120.400 -0.025 0.000 2.106 142 D HA -0.197 4.444 4.640 0.001 0.000 0.191 142 D C 1.058 177.343 176.300 -0.026 0.000 0.997 142 D CA 1.182 55.168 54.000 -0.024 0.000 0.834 142 D CB 0.076 40.863 40.800 -0.021 0.000 0.956 142 D HN 0.570 nan 8.370 nan 0.000 0.448 143 D N 0.135 120.519 120.400 -0.027 0.000 2.133 143 D HA -0.115 4.525 4.640 0.001 0.000 0.195 143 D C 2.070 178.350 176.300 -0.033 0.000 0.997 143 D CA 1.224 55.207 54.000 -0.028 0.000 0.840 143 D CB -0.616 40.167 40.800 -0.029 0.000 0.947 143 D HN 0.180 nan 8.370 nan 0.000 0.452 144 T N 0.476 115.008 114.554 -0.037 0.000 2.788 144 T HA -0.080 4.270 4.350 0.001 0.000 0.268 144 T C 1.991 176.663 174.700 -0.046 0.000 1.044 144 T CA 1.336 63.410 62.100 -0.044 0.000 1.139 144 T CB -0.249 68.593 68.868 -0.045 0.000 0.867 144 T HN 0.211 nan 8.240 nan 0.000 0.454 145 A N 1.540 124.336 122.820 -0.039 0.000 1.933 145 A HA -0.152 4.168 4.320 0.001 0.000 0.218 145 A C 2.086 179.647 177.584 -0.040 0.000 1.175 145 A CA 2.042 54.056 52.037 -0.039 0.000 0.628 145 A CB -0.801 18.180 19.000 -0.032 0.000 0.814 145 A HN 0.496 nan 8.150 nan 0.000 0.444 146 D N -0.133 120.247 120.400 -0.034 0.000 2.084 146 D HA -0.134 4.506 4.640 0.001 0.000 0.194 146 D C 1.754 178.036 176.300 -0.029 0.000 0.990 146 D CA 1.524 55.506 54.000 -0.029 0.000 0.826 146 D CB -0.226 40.561 40.800 -0.023 0.000 0.971 146 D HN 0.465 nan 8.370 nan 0.000 0.453 147 I N 0.116 120.666 120.570 -0.033 0.000 2.151 147 I HA -0.285 3.885 4.170 0.001 0.000 0.243 147 I C 2.347 178.430 176.117 -0.057 0.000 1.080 147 I CA 0.867 62.148 61.300 -0.031 0.000 1.339 147 I CB -0.279 37.692 38.000 -0.047 0.000 1.039 147 I HN 0.155 nan 8.210 nan 0.000 0.409 148 L N -0.215 120.961 121.223 -0.078 0.000 2.141 148 L HA -0.173 4.168 4.340 0.001 0.000 0.209 148 L C 2.582 179.397 176.870 -0.092 0.000 1.094 148 L CA 1.322 56.102 54.840 -0.099 0.000 0.763 148 L CB -0.933 41.078 42.059 -0.080 0.000 0.908 148 L HN 0.271 nan 8.230 nan 0.000 0.437 149 T N 0.021 114.533 114.554 -0.070 0.000 2.737 149 T HA -0.144 4.206 4.350 0.001 0.000 0.265 149 T C 2.074 176.723 174.700 -0.086 0.000 1.038 149 T CA 1.313 63.371 62.100 -0.070 0.000 1.144 149 T CB -0.211 68.627 68.868 -0.050 0.000 0.866 149 T HN 0.438 nan 8.240 nan 0.000 0.434 150 A N 1.478 124.263 122.820 -0.058 0.000 1.902 150 A HA 0.139 4.459 4.320 0.001 0.000 0.217 150 A C 2.630 180.112 177.584 -0.170 0.000 1.181 150 A CA 1.871 53.896 52.037 -0.020 0.000 0.623 150 A CB -1.089 17.966 19.000 0.091 0.000 0.818 150 A HN 0.509 nan 8.150 nan 0.000 0.443 151 A N -0.896 121.710 122.820 -0.358 0.000 1.898 151 A HA -0.068 4.252 4.320 0.001 0.000 0.216 151 A C 2.483 179.819 177.584 -0.413 0.000 1.181 151 A CA 2.094 53.639 52.037 -0.819 0.000 0.620 151 A CB -0.990 17.727 19.000 -0.472 0.000 0.819 151 A HN 0.590 nan 8.150 nan 0.000 0.442 152 S N -0.600 114.969 115.700 -0.219 0.000 2.359 152 S HA -0.251 4.219 4.470 0.001 0.000 0.224 152 S C 2.193 176.661 174.600 -0.220 0.000 1.035 152 S CA 1.842 59.943 58.200 -0.165 0.000 1.018 152 S CB -0.374 62.761 63.200 -0.107 0.000 0.876 152 S HN 0.557 nan 8.310 nan 0.000 0.448 153 R N 0.782 121.160 120.500 -0.203 0.000 2.113 153 R HA -0.130 4.211 4.340 0.001 0.000 0.244 153 R C 1.875 177.993 176.300 -0.304 0.000 1.142 153 R CA 2.279 58.262 56.100 -0.196 0.000 0.953 153 R CB -0.482 29.739 30.300 -0.133 0.000 0.860 153 R HN 0.417 nan 8.270 nan 0.000 0.438 154 D N -0.416 119.734 120.400 -0.418 0.000 2.103 154 D HA -0.105 4.536 4.640 0.001 0.000 0.199 154 D C 1.874 177.448 176.300 -1.210 0.000 0.978 154 D CA 0.976 54.507 54.000 -0.781 0.000 0.829 154 D CB -0.126 40.295 40.800 -0.633 0.000 0.981 154 D HN 0.145 nan 8.370 nan 0.000 0.464 155 L N 0.889 121.656 121.223 -0.761 0.000 2.079 155 L HA -0.184 4.157 4.340 0.001 0.000 0.210 155 L C 1.819 178.505 176.870 -0.306 0.000 1.081 155 L CA 1.324 55.854 54.840 -0.517 0.000 0.752 155 L CB -0.218 41.650 42.059 -0.317 0.000 0.896 155 L HN -0.080 nan 8.230 nan 0.000 0.433 156 D N -0.658 119.586 120.400 -0.259 0.000 2.144 156 D HA -0.201 4.439 4.640 0.001 0.000 0.199 156 D C 2.138 178.388 176.300 -0.083 0.000 0.984 156 D CA 0.959 54.882 54.000 -0.128 0.000 0.834 156 D CB -0.046 40.679 40.800 -0.125 0.000 0.955 156 D HN 0.251 nan 8.370 nan 0.000 0.465 157 K N -0.243 120.027 120.400 -0.217 0.000 2.057 157 K HA -0.122 4.198 4.320 0.001 0.000 0.206 157 K C 1.810 178.359 176.600 -0.085 0.000 1.050 157 K CA 0.864 57.088 56.287 -0.106 0.000 0.935 157 K CB -0.079 32.263 32.500 -0.264 0.000 0.715 157 K HN -0.026 nan 8.250 nan 0.000 0.439 158 F N 1.279 120.996 119.950 -0.387 0.000 2.146 158 F HA -0.127 4.400 4.527 0.001 0.000 0.298 158 F C 2.178 177.818 175.800 -0.265 0.000 1.096 158 F CA 0.403 57.993 58.000 -0.682 0.000 1.275 158 F CB -1.253 37.095 39.000 -1.087 0.000 1.008 158 F HN 0.066 nan 8.300 nan 0.000 0.480 159 L N -0.242 121.046 121.223 0.108 0.000 2.012 159 L HA -0.225 4.115 4.340 0.001 0.000 0.210 159 L C 2.298 179.293 176.870 0.208 0.000 1.073 159 L CA 1.838 56.761 54.840 0.138 0.000 0.748 159 L CB -1.265 40.882 42.059 0.146 0.000 0.891 159 L HN 0.321 nan 8.230 nan 0.000 0.431 160 W N -0.417 120.916 121.300 0.056 0.000 2.338 160 W HA -0.265 4.395 4.660 0.001 0.000 0.304 160 W C 2.191 178.883 176.519 0.287 0.000 1.212 160 W CA 1.577 58.994 57.345 0.121 0.000 1.264 160 W CB -0.735 28.770 29.460 0.074 0.000 1.142 160 W HN 0.181 nan 8.180 nan 0.000 0.512 161 F N 0.541 120.386 119.950 -0.176 0.000 2.134 161 F HA -0.154 4.373 4.527 0.000 0.000 0.299 161 F C 2.374 178.091 175.800 -0.138 0.000 1.097 161 F CA 1.293 59.107 58.000 -0.310 0.000 1.264 161 F CB -1.310 37.708 39.000 0.030 0.000 1.001 161 F HN -0.114 nan 8.300 nan 0.000 0.479 162 I N -0.241 120.434 120.570 0.174 0.000 2.113 162 I HA -0.292 3.879 4.170 0.001 0.000 0.238 162 I C 2.300 178.433 176.117 0.028 0.000 1.070 162 I CA 1.458 62.794 61.300 0.058 0.000 1.332 162 I CB -0.582 37.406 38.000 -0.020 0.000 1.044 162 I HN 0.113 nan 8.210 nan 0.000 0.402 163 E N 0.648 120.887 120.200 0.065 0.000 2.097 163 E HA -0.205 4.145 4.350 0.001 0.000 0.196 163 E C 2.180 178.807 176.600 0.045 0.000 1.000 163 E CA 1.669 58.113 56.400 0.075 0.000 0.804 163 E CB -0.126 29.654 29.700 0.133 0.000 0.740 163 E HN 0.368 nan 8.360 nan 0.000 0.454 164 S N 0.867 116.567 115.700 -0.000 0.000 2.500 164 S HA -0.047 4.423 4.470 0.001 0.000 0.239 164 S C 1.263 175.814 174.600 -0.082 0.000 0.989 164 S CA 0.449 58.617 58.200 -0.053 0.000 0.951 164 S CB -0.059 63.006 63.200 -0.225 0.000 0.759 164 S HN 0.248 nan 8.310 nan 0.000 0.523 165 N N 0.627 119.280 118.700 -0.078 0.000 2.254 165 N HA 0.241 4.981 4.740 0.001 0.000 0.190 165 N C -0.032 175.461 175.510 -0.028 0.000 1.107 165 N CA 0.111 53.115 53.050 -0.076 0.000 0.869 165 N CB 0.383 38.810 38.487 -0.100 0.000 0.983 165 N HN 0.387 nan 8.380 nan 0.000 0.487 166 I N 1.982 122.550 120.570 -0.004 0.000 2.416 166 I HA 0.024 4.195 4.170 0.001 0.000 0.288 166 I C 0.927 177.052 176.117 0.014 0.000 1.051 166 I CA -0.101 61.207 61.300 0.015 0.000 1.375 166 I CB 0.778 38.795 38.000 0.029 0.000 1.407 166 I HN -0.094 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.208 120.200 0.014 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.408 56.400 0.013 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440