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 2a8d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE ENSTYFKELA DHQTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEENI L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 D N 0.959 121.376 120.400 0.027 0.000 2.149 2 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 2 D C 1.584 177.904 176.300 0.033 0.000 0.990 2 D CA 1.519 55.537 54.000 0.029 0.000 0.839 2 D CB 0.187 40.999 40.800 0.019 0.000 0.948 2 D HN 0.281 nan 8.370 nan 0.000 0.460 3 K N 0.470 120.884 120.400 0.023 0.000 1.987 3 K HA -0.153 4.167 4.320 -0.000 0.000 0.216 3 K C 2.237 178.849 176.600 0.020 0.000 1.051 3 K CA 0.707 57.002 56.287 0.013 0.000 0.942 3 K CB -0.705 31.796 32.500 0.002 0.000 0.722 3 K HN 0.267 nan 8.250 nan 0.000 0.444 4 I N 1.917 122.507 120.570 0.033 0.000 2.118 4 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 4 I C 2.197 178.402 176.117 0.146 0.000 1.070 4 I CA 1.550 62.882 61.300 0.054 0.000 1.327 4 I CB -1.098 36.963 38.000 0.101 0.000 1.034 4 I HN 0.244 nan 8.210 nan 0.000 0.405 5 K N 0.199 120.695 120.400 0.161 0.000 2.074 5 K HA -0.283 4.037 4.320 -0.000 0.000 0.209 5 K C 2.113 178.808 176.600 0.159 0.000 1.048 5 K CA 1.773 58.170 56.287 0.183 0.000 0.926 5 K CB -0.279 32.278 32.500 0.094 0.000 0.713 5 K HN 0.237 nan 8.250 nan 0.000 0.444 6 Q N 1.316 121.171 119.800 0.092 0.000 2.050 6 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 6 Q C 1.976 178.016 176.000 0.067 0.000 0.980 6 Q CA 1.197 57.041 55.803 0.068 0.000 0.840 6 Q CB -0.327 28.432 28.738 0.035 0.000 0.898 6 Q HN 0.191 nan 8.270 nan 0.000 0.424 7 L N -0.367 120.869 121.223 0.021 0.000 1.997 7 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 7 L C 1.996 178.842 176.870 -0.040 0.000 1.074 7 L CA 1.872 56.673 54.840 -0.065 0.000 0.763 7 L CB -0.825 41.126 42.059 -0.181 0.000 0.890 7 L HN 0.306 nan 8.230 nan 0.000 0.434 8 F N -0.751 119.229 119.950 0.051 0.000 2.134 8 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 8 F C 2.413 178.285 175.800 0.119 0.000 1.097 8 F CA 1.285 59.335 58.000 0.082 0.000 1.264 8 F CB -1.153 37.882 39.000 0.059 0.000 1.001 8 F HN 0.176 nan 8.300 nan 0.000 0.479 9 A N 0.440 123.425 122.820 0.274 0.000 1.865 9 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 9 A C 2.040 179.753 177.584 0.214 0.000 1.191 9 A CA 2.192 54.353 52.037 0.207 0.000 0.623 9 A CB -1.086 17.990 19.000 0.127 0.000 0.826 9 A HN 0.394 nan 8.150 nan 0.000 0.444 10 N N 0.491 119.280 118.700 0.148 0.000 2.061 10 N HA -0.205 4.535 4.740 -0.000 0.000 0.193 10 N C 1.724 177.347 175.510 0.188 0.000 1.030 10 N CA 1.626 54.750 53.050 0.124 0.000 0.856 10 N CB -0.513 38.000 38.487 0.044 0.000 1.023 10 N HN 0.708 nan 8.380 nan 0.000 0.424 11 N N -0.383 118.435 118.700 0.197 0.000 2.058 11 N HA -0.211 4.528 4.740 -0.000 0.000 0.191 11 N C 1.770 177.497 175.510 0.362 0.000 1.037 11 N CA 0.994 54.210 53.050 0.276 0.000 0.848 11 N CB -0.304 38.309 38.487 0.210 0.000 1.021 11 N HN 0.287 nan 8.380 nan 0.000 0.422 12 Y N 1.653 122.089 120.300 0.227 0.000 2.165 12 Y HA -0.215 4.335 4.550 -0.000 0.000 0.286 12 Y C 3.067 179.052 175.900 0.140 0.000 1.155 12 Y CA 2.165 60.368 58.100 0.171 0.000 1.164 12 Y CB -0.718 37.822 38.460 0.134 0.000 0.978 12 Y HN 0.105 nan 8.280 nan 0.000 0.513 13 S N -0.480 115.395 115.700 0.292 0.000 2.351 13 S HA -0.310 4.160 4.470 -0.000 0.000 0.220 13 S C 1.888 176.565 174.600 0.128 0.000 1.035 13 S CA 1.821 60.137 58.200 0.193 0.000 1.031 13 S CB -1.103 62.214 63.200 0.196 0.000 0.928 13 S HN 0.729 nan 8.310 nan 0.000 0.433 14 W N 2.221 123.529 121.300 0.013 0.000 2.335 14 W HA -0.100 4.560 4.660 -0.000 0.000 0.311 14 W C 2.452 178.969 176.519 -0.003 0.000 1.213 14 W CA 2.053 59.394 57.345 -0.007 0.000 1.274 14 W CB -0.996 28.456 29.460 -0.013 0.000 1.148 14 W HN 0.379 nan 8.180 nan 0.000 0.498 15 A N -0.138 122.602 122.820 -0.133 0.000 1.933 15 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 15 A C 1.912 179.259 177.584 -0.394 0.000 1.175 15 A CA 2.128 53.924 52.037 -0.402 0.000 0.628 15 A CB -1.046 17.877 19.000 -0.128 0.000 0.814 15 A HN 0.478 nan 8.150 nan 0.000 0.444 16 Q N -0.053 119.532 119.800 -0.358 0.000 2.046 16 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 16 Q C 2.221 178.096 176.000 -0.209 0.000 0.975 16 Q CA 1.996 57.606 55.803 -0.322 0.000 0.836 16 Q CB -0.386 28.156 28.738 -0.328 0.000 0.896 16 Q HN 0.624 nan 8.270 nan 0.000 0.428 17 R N -0.736 119.659 120.500 -0.174 0.000 2.096 17 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 17 R C 1.935 178.132 176.300 -0.171 0.000 1.139 17 R CA 1.970 57.992 56.100 -0.130 0.000 0.952 17 R CB -0.219 30.029 30.300 -0.088 0.000 0.854 17 R HN 0.333 nan 8.270 nan 0.000 0.436 18 M N 0.837 120.259 119.600 -0.296 0.000 2.149 18 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 18 M C 2.157 178.390 176.300 -0.112 0.000 1.064 18 M CA 1.629 56.781 55.300 -0.245 0.000 1.102 18 M CB -0.845 31.528 32.600 -0.378 0.000 1.369 18 M HN 0.180 nan 8.290 nan 0.000 0.408 19 K N 1.085 121.396 120.400 -0.148 0.000 1.980 19 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 19 K C 1.787 178.341 176.600 -0.076 0.000 1.043 19 K CA 1.652 57.871 56.287 -0.113 0.000 0.938 19 K CB -0.176 32.229 32.500 -0.159 0.000 0.724 19 K HN 0.464 nan 8.250 nan 0.000 0.438 20 E N 0.157 120.309 120.200 -0.080 0.000 2.401 20 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 20 E C 1.349 177.926 176.600 -0.038 0.000 1.023 20 E CA 1.098 57.467 56.400 -0.051 0.000 0.859 20 E CB -0.007 29.667 29.700 -0.044 0.000 0.780 20 E HN 0.456 nan 8.360 nan 0.000 0.523 21 E N 0.949 121.122 120.200 -0.044 0.000 2.481 21 E HA -0.016 4.334 4.350 -0.000 0.000 0.198 21 E C -0.476 176.114 176.600 -0.017 0.000 1.027 21 E CA 0.010 56.392 56.400 -0.030 0.000 0.900 21 E CB 0.012 29.689 29.700 -0.039 0.000 0.993 21 E HN 0.152 nan 8.360 nan 0.000 0.482 22 N N 0.908 119.598 118.700 -0.016 0.000 2.716 22 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 22 N C -0.765 174.761 175.510 0.025 0.000 1.033 22 N CA 1.004 54.056 53.050 0.004 0.000 0.727 22 N CB -1.560 36.928 38.487 0.002 0.000 0.950 22 N HN 0.065 nan 8.380 nan 0.000 0.541 23 S N -0.600 115.119 115.700 0.032 0.000 2.568 23 S HA 0.197 4.667 4.470 -0.000 0.000 0.282 23 S C 1.473 176.137 174.600 0.105 0.000 1.338 23 S CA 0.399 58.631 58.200 0.053 0.000 1.045 23 S CB 0.456 63.671 63.200 0.025 0.000 0.873 23 S HN 0.428 nan 8.310 nan 0.000 0.516 24 T N 2.822 117.432 114.554 0.094 0.000 3.163 24 T HA 0.085 4.435 4.350 -0.000 0.000 0.252 24 T C 1.188 175.948 174.700 0.100 0.000 1.056 24 T CA -0.084 62.073 62.100 0.095 0.000 0.947 24 T CB -0.402 68.503 68.868 0.062 0.000 1.016 24 T HN 0.700 nan 8.240 nan 0.000 0.554 25 Y N 2.302 122.567 120.300 -0.058 0.000 2.030 25 Y HA -0.146 4.404 4.550 -0.000 0.000 0.274 25 Y C 1.501 177.284 175.900 -0.194 0.000 1.153 25 Y CA 1.213 59.193 58.100 -0.201 0.000 1.115 25 Y CB -0.706 37.480 38.460 -0.455 0.000 0.969 25 Y HN 0.292 nan 8.280 nan 0.000 0.488 26 F N 0.300 120.239 119.950 -0.019 0.000 2.234 26 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 26 F C 2.510 178.263 175.800 -0.079 0.000 1.087 26 F CA 1.708 59.649 58.000 -0.097 0.000 1.340 26 F CB -0.549 38.459 39.000 0.013 0.000 1.031 26 F HN -0.006 nan 8.300 nan 0.000 0.500 27 K N 0.334 120.813 120.400 0.131 0.000 2.167 27 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 27 K C 2.219 178.828 176.600 0.016 0.000 1.052 27 K CA 0.918 57.246 56.287 0.069 0.000 0.956 27 K CB -0.040 32.500 32.500 0.066 0.000 0.735 27 K HN 0.073 nan 8.250 nan 0.000 0.451 28 E N 1.172 121.366 120.200 -0.010 0.000 2.072 28 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 28 E C 1.988 178.607 176.600 0.031 0.000 0.982 28 E CA 0.568 56.969 56.400 0.003 0.000 0.803 28 E CB -0.076 29.635 29.700 0.018 0.000 0.755 28 E HN 0.367 nan 8.360 nan 0.000 0.453 29 L N 0.504 121.667 121.223 -0.100 0.000 2.042 29 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 29 L C 2.433 179.326 176.870 0.039 0.000 1.076 29 L CA 1.531 56.323 54.840 -0.080 0.000 0.749 29 L CB -0.421 41.458 42.059 -0.300 0.000 0.893 29 L HN 0.115 nan 8.230 nan 0.000 0.432 30 A N -0.549 122.280 122.820 0.015 0.000 1.978 30 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 30 A C 1.804 179.383 177.584 -0.008 0.000 1.170 30 A CA 1.980 54.032 52.037 0.025 0.000 0.636 30 A CB -0.592 18.424 19.000 0.027 0.000 0.810 30 A HN 0.526 nan 8.150 nan 0.000 0.448 31 D N -0.702 119.654 120.400 -0.072 0.000 2.310 31 D HA -0.065 4.575 4.640 -0.000 0.000 0.212 31 D C 0.034 176.158 176.300 -0.294 0.000 0.965 31 D CA 0.760 54.641 54.000 -0.198 0.000 0.879 31 D CB -0.221 40.404 40.800 -0.293 0.000 0.921 31 D HN 0.569 nan 8.370 nan 0.000 0.510 32 H N 1.171 120.262 119.070 0.034 0.000 2.432 32 H HA 0.132 4.688 4.556 -0.000 0.000 0.226 32 H C 0.884 176.249 175.328 0.061 0.000 1.634 32 H CA -0.085 56.004 56.048 0.069 0.000 1.253 32 H CB 0.697 30.503 29.762 0.073 0.000 1.584 32 H HN 0.093 nan 8.280 nan 0.000 0.545 33 Q N 0.111 119.972 119.800 0.102 0.000 2.230 33 Q HA 0.005 4.345 4.340 -0.000 0.000 0.202 33 Q C 0.408 176.446 176.000 0.063 0.000 0.963 33 Q CA 0.875 56.723 55.803 0.075 0.000 0.866 33 Q CB 0.144 28.904 28.738 0.037 0.000 0.931 33 Q HN 0.101 nan 8.270 nan 0.000 0.452 34 T N 2.655 117.231 114.554 0.038 0.000 2.786 34 T HA 0.475 4.825 4.350 -0.000 0.000 0.283 34 T C -2.641 171.996 174.700 -0.105 0.000 0.992 34 T CA -1.773 60.286 62.100 -0.069 0.000 0.954 34 T CB 1.736 70.500 68.868 -0.173 0.000 0.934 34 T HN -0.062 nan 8.240 nan 0.000 0.440 35 P HA 0.294 nan 4.420 nan 0.000 0.272 35 P C -0.063 177.130 177.300 -0.177 0.000 1.230 35 P CA -0.307 62.832 63.100 0.064 0.000 0.788 35 P CB 0.575 32.398 31.700 0.205 0.000 0.949 36 H N -1.309 117.781 119.070 0.034 0.000 2.893 36 H HA 0.314 4.870 4.556 0.000 0.000 0.270 36 H C -0.671 174.435 175.328 -0.371 0.000 1.095 36 H CA 0.204 56.127 56.048 -0.208 0.000 1.186 36 H CB -0.073 29.487 29.762 -0.338 0.000 1.562 36 H HN 0.361 nan 8.280 nan 0.000 0.536 37 Y N 0.189 120.658 120.300 0.281 0.000 2.504 37 Y HA 0.334 4.884 4.550 -0.000 0.000 0.344 37 Y C -1.077 175.008 175.900 0.308 0.000 1.023 37 Y CA -1.380 56.901 58.100 0.301 0.000 1.020 37 Y CB 1.928 40.577 38.460 0.316 0.000 1.282 37 Y HN -0.110 nan 8.280 nan 0.000 0.454 38 L N 4.160 125.643 121.223 0.433 0.000 2.280 38 L HA 0.439 4.779 4.340 -0.000 0.000 0.287 38 L C -1.375 175.711 176.870 0.360 0.000 1.023 38 L CA -0.868 54.212 54.840 0.400 0.000 0.819 38 L CB 0.533 42.769 42.059 0.294 0.000 1.212 38 L HN 0.765 nan 8.230 nan 0.000 0.420 39 W N 8.299 129.702 121.300 0.172 0.000 2.329 39 W HA 0.455 5.115 4.660 0.000 0.000 0.312 39 W C -1.427 175.141 176.519 0.081 0.000 1.054 39 W CA -0.904 56.495 57.345 0.090 0.000 1.245 39 W CB 1.357 30.857 29.460 0.066 0.000 1.255 39 W HN 0.437 nan 8.180 nan 0.000 0.436 40 I N 7.107 127.583 120.570 -0.157 0.000 2.371 40 I HA 0.364 4.534 4.170 -0.000 0.000 0.282 40 I C 0.682 176.690 176.117 -0.181 0.000 1.031 40 I CA -0.168 61.108 61.300 -0.039 0.000 1.180 40 I CB 0.755 38.754 38.000 -0.001 0.000 1.336 40 I HN 0.423 nan 8.210 nan 0.000 0.467 41 G N 4.195 113.020 108.800 0.041 0.000 3.140 41 G HA2 0.431 4.391 3.960 -0.000 0.000 0.271 41 G HA3 0.431 4.391 3.960 -0.000 0.000 0.271 41 G C -1.323 173.643 174.900 0.110 0.000 1.370 41 G CA -0.464 44.709 45.100 0.122 0.000 1.014 41 G HN 0.542 nan 8.290 nan 0.000 0.541 42 C N -0.360 119.033 119.300 0.154 0.000 2.466 42 C HA 0.538 4.998 4.460 -0.000 0.000 0.379 42 C C 2.196 177.224 174.990 0.063 0.000 1.251 42 C CA -0.064 59.029 59.018 0.125 0.000 2.263 42 C CB 0.802 28.686 27.740 0.240 0.000 2.511 42 C HN 0.665 nan 8.230 nan 0.000 0.573 43 S N 2.229 117.942 115.700 0.021 0.000 2.442 43 S HA -0.125 4.345 4.470 -0.000 0.000 0.236 43 S C 1.381 175.975 174.600 -0.010 0.000 1.007 43 S CA 1.336 59.523 58.200 -0.022 0.000 0.965 43 S CB -0.287 62.879 63.200 -0.056 0.000 0.773 43 S HN 0.829 nan 8.310 nan 0.000 0.504 44 D N 1.200 121.614 120.400 0.023 0.000 2.149 44 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 44 D C 0.959 177.216 176.300 -0.071 0.000 0.990 44 D CA 0.928 54.926 54.000 -0.004 0.000 0.839 44 D CB -0.416 40.414 40.800 0.050 0.000 0.948 44 D HN 0.305 nan 8.370 nan 0.000 0.460 45 S N 0.018 115.668 115.700 -0.083 0.000 3.447 45 S HA -0.238 4.232 4.470 -0.000 0.000 0.371 45 S C 1.206 175.758 174.600 -0.080 0.000 0.951 45 S CA 0.095 58.259 58.200 -0.060 0.000 1.269 45 S CB -0.469 62.702 63.200 -0.048 0.000 0.919 45 S HN 0.165 nan 8.310 nan 0.000 0.516 46 R N 0.604 121.026 120.500 -0.130 0.000 2.092 46 R HA 0.046 4.386 4.340 -0.000 0.000 0.226 46 R C 1.022 177.314 176.300 -0.012 0.000 1.140 46 R CA 1.667 57.734 56.100 -0.055 0.000 0.910 46 R CB -0.882 29.390 30.300 -0.047 0.000 0.822 46 R HN 0.451 nan 8.270 nan 0.000 0.433 47 V N 4.299 124.233 119.914 0.035 0.000 2.348 47 V HA 0.209 4.329 4.120 -0.000 0.000 0.270 47 V C -2.123 173.872 176.094 -0.165 0.000 1.037 47 V CA -1.895 60.325 62.300 -0.133 0.000 0.872 47 V CB 1.158 32.772 31.823 -0.348 0.000 1.002 47 V HN 0.153 nan 8.190 nan 0.000 0.464 48 P HA 0.018 nan 4.420 nan 0.000 0.266 48 P C 0.762 177.855 177.300 -0.345 0.000 1.186 48 P CA 0.279 63.248 63.100 -0.218 0.000 0.767 48 P CB 0.725 32.302 31.700 -0.205 0.000 0.820 49 A N 2.927 125.438 122.820 -0.516 0.000 1.933 49 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 49 A C 1.846 179.025 177.584 -0.675 0.000 1.175 49 A CA 1.657 53.106 52.037 -0.981 0.000 0.628 49 A CB -1.008 16.945 19.000 -1.744 0.000 0.814 49 A HN 0.544 nan 8.150 nan 0.000 0.444 50 E N -0.122 119.809 120.200 -0.448 0.000 2.118 50 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 50 E C 1.973 178.413 176.600 -0.266 0.000 0.992 50 E CA 1.624 57.841 56.400 -0.305 0.000 0.804 50 E CB -0.190 29.383 29.700 -0.213 0.000 0.741 50 E HN 0.714 nan 8.360 nan 0.000 0.458 51 K N 0.172 120.411 120.400 -0.269 0.000 2.167 51 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 51 K C 1.857 178.303 176.600 -0.258 0.000 1.052 51 K CA 0.483 56.629 56.287 -0.234 0.000 0.956 51 K CB 0.046 32.416 32.500 -0.216 0.000 0.735 51 K HN 0.096 nan 8.250 nan 0.000 0.451 52 L N 0.446 121.482 121.223 -0.312 0.000 2.109 52 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 52 L C 2.342 179.082 176.870 -0.216 0.000 1.086 52 L CA 1.673 56.341 54.840 -0.288 0.000 0.760 52 L CB -0.262 41.626 42.059 -0.285 0.000 0.910 52 L HN 0.392 nan 8.230 nan 0.000 0.437 53 T N -5.519 108.891 114.554 -0.241 0.000 3.015 53 T HA -0.001 4.349 4.350 -0.000 0.000 0.250 53 T C 1.033 175.630 174.700 -0.172 0.000 1.057 53 T CA 0.264 62.254 62.100 -0.184 0.000 1.066 53 T CB -0.251 68.487 68.868 -0.215 0.000 0.959 53 T HN 0.395 nan 8.240 nan 0.000 0.488 54 N N 0.631 119.223 118.700 -0.179 0.000 2.735 54 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 54 N C -0.653 174.787 175.510 -0.118 0.000 1.083 54 N CA -0.225 52.741 53.050 -0.139 0.000 0.703 54 N CB -1.292 37.123 38.487 -0.119 0.000 1.005 54 N HN 0.523 nan 8.380 nan 0.000 0.550 55 L N 0.824 121.964 121.223 -0.138 0.000 2.466 55 L HA 0.195 4.535 4.340 -0.000 0.000 0.257 55 L C 0.840 177.647 176.870 -0.104 0.000 1.189 55 L CA -0.366 54.406 54.840 -0.113 0.000 0.813 55 L CB 0.460 42.441 42.059 -0.130 0.000 1.118 55 L HN 0.219 nan 8.230 nan 0.000 0.471 56 E N 1.992 122.114 120.200 -0.131 0.000 2.404 56 E HA 0.107 4.457 4.350 -0.000 0.000 0.261 56 E C -2.251 174.204 176.600 -0.241 0.000 1.074 56 E CA -1.253 55.011 56.400 -0.227 0.000 0.917 56 E CB -0.262 29.148 29.700 -0.482 0.000 0.965 56 E HN 0.275 nan 8.360 nan 0.000 0.433 57 P HA 0.012 nan 4.420 nan 0.000 0.268 57 P C 0.559 177.789 177.300 -0.117 0.000 1.205 57 P CA 0.519 63.553 63.100 -0.108 0.000 0.771 57 P CB 0.933 32.563 31.700 -0.117 0.000 0.858 58 G N 2.676 111.469 108.800 -0.010 0.000 2.199 58 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 58 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 58 G C 0.938 175.918 174.900 0.135 0.000 0.982 58 G CA -0.085 45.063 45.100 0.080 0.000 0.632 58 G HN 0.508 nan 8.290 nan 0.000 0.529 59 E N -0.148 120.105 120.200 0.089 0.000 2.418 59 E HA 0.168 4.518 4.350 -0.000 0.000 0.197 59 E C 1.247 178.056 176.600 0.347 0.000 1.026 59 E CA 0.450 56.992 56.400 0.237 0.000 0.862 59 E CB 0.079 29.900 29.700 0.202 0.000 0.799 59 E HN 0.618 nan 8.360 nan 0.000 0.518 60 L N 0.553 121.924 121.223 0.247 0.000 2.317 60 L HA 0.338 4.678 4.340 -0.000 0.000 0.281 60 L C -0.444 176.625 176.870 0.332 0.000 1.024 60 L CA -0.856 54.159 54.840 0.291 0.000 0.810 60 L CB 1.147 43.285 42.059 0.132 0.000 1.240 60 L HN -0.154 nan 8.230 nan 0.000 0.427 61 F N 3.383 123.459 119.950 0.210 0.000 2.427 61 F HA 0.639 5.166 4.527 -0.000 0.000 0.346 61 F C -0.481 175.453 175.800 0.222 0.000 1.120 61 F CA -0.632 57.480 58.000 0.186 0.000 1.033 61 F CB 1.468 40.574 39.000 0.177 0.000 1.126 61 F HN -0.009 nan 8.300 nan 0.000 0.462 62 V N 5.103 124.932 119.914 -0.141 0.000 2.735 62 V HA 0.386 4.506 4.120 -0.000 0.000 0.310 62 V C -1.344 174.737 176.094 -0.023 0.000 1.061 62 V CA -0.842 61.470 62.300 0.020 0.000 0.913 62 V CB 1.867 33.715 31.823 0.042 0.000 1.005 62 V HN 0.770 nan 8.190 nan 0.000 0.428 63 H N 3.610 122.692 119.070 0.020 0.000 2.667 63 H HA 0.739 5.295 4.556 0.000 0.000 0.353 63 H C -0.748 174.621 175.328 0.069 0.000 1.072 63 H CA -0.659 55.392 56.048 0.005 0.000 1.214 63 H CB 1.453 31.227 29.762 0.021 0.000 1.600 63 H HN 0.611 nan 8.280 nan 0.000 0.527 64 R N 3.529 123.680 120.500 -0.582 0.000 2.575 64 R HA 0.374 4.714 4.340 -0.000 0.000 0.293 64 R C -1.097 174.906 176.300 -0.494 0.000 0.983 64 R CA -1.006 54.862 56.100 -0.388 0.000 0.887 64 R CB 1.550 31.768 30.300 -0.137 0.000 1.184 64 R HN 0.913 nan 8.270 nan 0.000 0.445 65 N N -1.197 117.342 118.700 -0.268 0.000 2.732 65 N HA 0.215 4.955 4.740 -0.000 0.000 0.259 65 N C -1.201 174.315 175.510 0.011 0.000 1.402 65 N CA -0.904 52.059 53.050 -0.144 0.000 0.829 65 N CB 1.029 39.537 38.487 0.035 0.000 1.495 65 N HN 0.101 nan 8.380 nan 0.000 0.511 66 V N 0.554 120.455 119.914 -0.022 0.000 2.458 66 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 66 V C 1.096 177.388 176.094 0.329 0.000 1.009 66 V CA 0.722 63.087 62.300 0.110 0.000 1.091 66 V CB -0.631 31.192 31.823 0.001 0.000 0.960 66 V HN 1.240 nan 8.190 nan 0.000 0.476 67 A N 5.335 128.269 122.820 0.189 0.000 2.996 67 A HA -0.183 4.137 4.320 -0.000 0.000 0.257 67 A C 0.900 178.558 177.584 0.124 0.000 1.394 67 A CA 0.568 52.686 52.037 0.135 0.000 0.820 67 A CB -2.175 16.902 19.000 0.129 0.000 1.054 67 A HN 1.985 nan 8.150 nan 0.000 0.619 68 N N -1.357 117.424 118.700 0.134 0.000 2.678 68 N HA -0.238 4.502 4.740 -0.000 0.000 0.268 68 N C -0.249 175.311 175.510 0.082 0.000 1.010 68 N CA 1.618 54.725 53.050 0.095 0.000 0.784 68 N CB -1.150 37.362 38.487 0.042 0.000 0.905 68 N HN 0.872 nan 8.380 nan 0.000 0.552 69 Q N -0.063 119.824 119.800 0.144 0.000 2.214 69 Q HA 0.526 4.866 4.340 -0.000 0.000 0.251 69 Q C -0.048 175.953 176.000 0.002 0.000 0.936 69 Q CA -0.744 55.065 55.803 0.010 0.000 0.894 69 Q CB 2.297 30.941 28.738 -0.157 0.000 1.252 69 Q HN 0.246 nan 8.270 nan 0.000 0.448 70 V N 3.746 123.588 119.914 -0.121 0.000 2.276 70 V HA 0.298 4.418 4.120 -0.000 0.000 0.268 70 V C -0.135 175.778 176.094 -0.302 0.000 1.032 70 V CA -0.312 61.907 62.300 -0.135 0.000 0.810 70 V CB 0.581 32.341 31.823 -0.105 0.000 1.060 70 V HN 0.624 nan 8.190 nan 0.000 0.446 71 I N 3.932 124.270 120.570 -0.387 0.000 2.441 71 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 71 I C 1.765 177.664 176.117 -0.364 0.000 1.049 71 I CA -0.422 60.522 61.300 -0.594 0.000 1.381 71 I CB 0.924 38.472 38.000 -0.753 0.000 1.409 71 I HN 0.607 nan 8.210 nan 0.000 0.523 72 H N 3.404 122.336 119.070 -0.230 0.000 2.394 72 H HA -0.150 4.406 4.556 0.000 0.000 0.297 72 H C 1.586 176.840 175.328 -0.124 0.000 1.113 72 H CA 2.055 58.010 56.048 -0.156 0.000 1.277 72 H CB -0.487 29.203 29.762 -0.120 0.000 1.370 72 H HN 0.661 nan 8.280 nan 0.000 0.506 73 T N -1.360 113.202 114.554 0.013 0.000 3.248 73 T HA 0.099 4.449 4.350 -0.000 0.000 0.271 73 T C 0.065 174.789 174.700 0.040 0.000 1.005 73 T CA -0.467 61.647 62.100 0.024 0.000 0.902 73 T CB 0.009 68.916 68.868 0.064 0.000 1.102 73 T HN -0.004 nan 8.240 nan 0.000 0.548 74 D N 0.716 121.117 120.400 0.002 0.000 2.365 74 D HA 0.254 4.894 4.640 -0.000 0.000 0.237 74 D C 0.527 176.878 176.300 0.084 0.000 1.190 74 D CA -1.260 52.796 54.000 0.093 0.000 0.867 74 D CB 0.046 40.908 40.800 0.103 0.000 1.050 74 D HN 0.157 nan 8.370 nan 0.000 0.491 75 F N 3.535 123.508 119.950 0.039 0.000 2.161 75 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 75 F C 2.126 177.927 175.800 0.000 0.000 1.089 75 F CA 1.103 59.114 58.000 0.017 0.000 1.282 75 F CB 0.019 39.033 39.000 0.023 0.000 1.010 75 F HN 0.435 nan 8.300 nan 0.000 0.485 76 N N 0.166 119.010 118.700 0.240 0.000 2.006 76 N HA -0.270 4.470 4.740 -0.000 0.000 0.196 76 N C 2.278 177.745 175.510 -0.072 0.000 1.057 76 N CA 1.961 55.083 53.050 0.120 0.000 0.853 76 N CB -1.134 37.440 38.487 0.144 0.000 1.051 76 N HN 0.431 nan 8.380 nan 0.000 0.423 77 C N 1.320 120.528 119.300 -0.153 0.000 2.413 77 C HA 0.008 4.468 4.460 -0.000 0.000 0.276 77 C C 2.939 177.802 174.990 -0.211 0.000 1.248 77 C CA 0.392 59.176 59.018 -0.390 0.000 1.742 77 C CB -1.418 26.226 27.740 -0.160 0.000 2.017 77 C HN 0.502 nan 8.230 nan 0.000 0.481 78 L N 0.471 121.607 121.223 -0.145 0.000 2.131 78 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 78 L C 2.746 179.533 176.870 -0.139 0.000 1.092 78 L CA 1.680 56.422 54.840 -0.163 0.000 0.759 78 L CB -0.884 41.034 42.059 -0.234 0.000 0.903 78 L HN 0.388 nan 8.230 nan 0.000 0.435 79 S N -0.395 115.244 115.700 -0.100 0.000 2.383 79 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 79 S C 2.060 176.698 174.600 0.064 0.000 1.026 79 S CA 0.868 59.065 58.200 -0.005 0.000 0.981 79 S CB -0.041 63.219 63.200 0.100 0.000 0.818 79 S HN 0.164 nan 8.310 nan 0.000 0.472 80 V N 1.342 121.273 119.914 0.028 0.000 2.358 80 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 80 V C 2.283 178.510 176.094 0.222 0.000 1.047 80 V CA 1.364 63.761 62.300 0.162 0.000 1.035 80 V CB -0.675 31.145 31.823 -0.005 0.000 0.658 80 V HN 0.328 nan 8.190 nan 0.000 0.452 81 V N -0.267 119.684 119.914 0.061 0.000 2.358 81 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 81 V C 2.512 178.605 176.094 -0.002 0.000 1.047 81 V CA 2.094 64.409 62.300 0.024 0.000 1.035 81 V CB -0.635 31.154 31.823 -0.057 0.000 0.658 81 V HN 0.542 nan 8.190 nan 0.000 0.452 82 Q N -0.659 119.135 119.800 -0.009 0.000 2.084 82 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 82 Q C 2.217 178.227 176.000 0.017 0.000 0.978 82 Q CA 2.148 57.935 55.803 -0.027 0.000 0.844 82 Q CB -0.330 28.384 28.738 -0.040 0.000 0.898 82 Q HN 0.743 nan 8.270 nan 0.000 0.426 83 Y N 0.542 120.817 120.300 -0.041 0.000 2.163 83 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 83 Y C 2.179 177.986 175.900 -0.154 0.000 1.136 83 Y CA 1.890 59.955 58.100 -0.058 0.000 1.147 83 Y CB -0.537 37.936 38.460 0.021 0.000 0.987 83 Y HN 0.162 nan 8.280 nan 0.000 0.509 84 A N -0.742 122.028 122.820 -0.083 0.000 1.902 84 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 84 A C 2.284 179.714 177.584 -0.257 0.000 1.181 84 A CA 2.118 53.985 52.037 -0.283 0.000 0.623 84 A CB -1.226 17.770 19.000 -0.006 0.000 0.818 84 A HN 0.345 nan 8.150 nan 0.000 0.443 85 V N 0.245 120.058 119.914 -0.169 0.000 2.283 85 V HA -0.136 3.984 4.120 -0.000 0.000 0.239 85 V C 2.050 178.032 176.094 -0.185 0.000 1.035 85 V CA 2.052 64.249 62.300 -0.172 0.000 1.018 85 V CB -0.759 30.969 31.823 -0.160 0.000 0.658 85 V HN 0.462 nan 8.190 nan 0.000 0.459 86 D N -0.183 120.118 120.400 -0.166 0.000 2.224 86 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 86 D C 1.881 178.067 176.300 -0.190 0.000 0.965 86 D CA 1.024 54.935 54.000 -0.148 0.000 0.852 86 D CB 0.085 40.823 40.800 -0.103 0.000 0.947 86 D HN 0.356 nan 8.370 nan 0.000 0.494 87 V N 0.175 119.909 119.914 -0.299 0.000 2.599 87 V HA 0.028 4.148 4.120 -0.000 0.000 0.237 87 V C 2.321 178.148 176.094 -0.446 0.000 1.081 87 V CA 0.328 62.391 62.300 -0.394 0.000 1.107 87 V CB -0.264 31.191 31.823 -0.613 0.000 0.808 87 V HN 0.076 nan 8.190 nan 0.000 0.486 88 L N 0.017 120.881 121.223 -0.598 0.000 2.465 88 L HA 0.064 4.404 4.340 -0.000 0.000 0.224 88 L C 0.964 177.629 176.870 -0.341 0.000 1.145 88 L CA 0.422 54.963 54.840 -0.498 0.000 0.834 88 L CB -0.370 41.313 42.059 -0.626 0.000 0.944 88 L HN 0.333 nan 8.230 nan 0.000 0.451 89 K N 0.204 120.433 120.400 -0.285 0.000 3.069 89 K HA -0.172 4.148 4.320 -0.000 0.000 0.267 89 K C 0.038 176.520 176.600 -0.197 0.000 1.082 89 K CA 0.695 56.858 56.287 -0.206 0.000 0.782 89 K CB -2.286 30.113 32.500 -0.168 0.000 1.230 89 K HN 0.337 nan 8.250 nan 0.000 0.488 90 I N 1.022 121.464 120.570 -0.213 0.000 2.752 90 I HA -0.108 4.062 4.170 -0.000 0.000 0.287 90 I C 1.600 177.623 176.117 -0.156 0.000 1.188 90 I CA 0.686 61.885 61.300 -0.170 0.000 1.427 90 I CB 0.349 38.281 38.000 -0.113 0.000 1.365 90 I HN 0.136 nan 8.210 nan 0.000 0.585 91 E N 3.753 123.829 120.200 -0.207 0.000 2.498 91 E HA 0.143 4.493 4.350 -0.000 0.000 0.203 91 E C -0.722 175.586 176.600 -0.487 0.000 1.013 91 E CA 0.084 56.279 56.400 -0.342 0.000 0.927 91 E CB 0.437 29.884 29.700 -0.421 0.000 1.012 91 E HN 0.472 nan 8.360 nan 0.000 0.482 92 H N 0.270 119.393 119.070 0.090 0.000 2.840 92 H HA 0.387 4.943 4.556 0.000 0.000 0.340 92 H C -0.694 174.761 175.328 0.210 0.000 1.004 92 H CA -0.498 55.681 56.048 0.218 0.000 1.288 92 H CB 1.271 31.244 29.762 0.352 0.000 1.607 92 H HN -0.040 nan 8.280 nan 0.000 0.522 93 I N 4.895 125.615 120.570 0.250 0.000 2.389 93 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 93 I C -0.068 176.070 176.117 0.034 0.000 0.999 93 I CA -0.504 60.872 61.300 0.126 0.000 1.129 93 I CB 1.623 39.635 38.000 0.020 0.000 1.288 93 I HN 0.312 nan 8.210 nan 0.000 0.444 94 I N 7.047 127.557 120.570 -0.099 0.000 2.378 94 I HA 0.441 4.611 4.170 -0.000 0.000 0.291 94 I C -0.382 175.378 176.117 -0.595 0.000 0.992 94 I CA -0.474 60.535 61.300 -0.486 0.000 1.154 94 I CB 1.930 39.434 38.000 -0.825 0.000 1.315 94 I HN 0.375 nan 8.210 nan 0.000 0.448 95 I N 5.752 125.991 120.570 -0.551 0.000 2.339 95 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 95 I C -0.670 175.156 176.117 -0.485 0.000 0.994 95 I CA -0.411 60.635 61.300 -0.423 0.000 1.191 95 I CB 1.619 39.492 38.000 -0.213 0.000 1.343 95 I HN 0.562 nan 8.210 nan 0.000 0.458 96 C N 5.998 125.001 119.300 -0.494 0.000 2.340 96 C HA 0.826 5.286 4.460 -0.000 0.000 0.323 96 C C 0.609 175.594 174.990 -0.008 0.000 1.260 96 C CA -0.168 58.700 59.018 -0.249 0.000 1.464 96 C CB -0.007 27.518 27.740 -0.359 0.000 2.156 96 C HN 0.943 nan 8.230 nan 0.000 0.476 97 G N 3.175 111.989 108.800 0.022 0.000 2.552 97 G HA2 0.778 4.738 3.960 -0.000 0.000 0.318 97 G HA3 0.778 4.738 3.960 -0.000 0.000 0.318 97 G C -1.178 173.676 174.900 -0.076 0.000 1.240 97 G CA -0.382 44.718 45.100 -0.000 0.000 1.002 97 G HN 1.086 nan 8.290 nan 0.000 0.493 98 H N -3.043 115.844 119.070 -0.306 0.000 3.046 98 H HA 0.618 5.174 4.556 -0.000 0.000 0.361 98 H C 0.013 175.154 175.328 -0.312 0.000 1.235 98 H CA -0.496 55.214 56.048 -0.564 0.000 1.146 98 H CB 0.819 30.105 29.762 -0.794 0.000 1.859 98 H HN 0.691 nan 8.280 nan 0.000 0.548 99 T N -0.228 114.166 114.554 -0.267 0.000 2.802 99 T HA 0.105 4.455 4.350 -0.000 0.000 0.305 99 T C 0.644 175.250 174.700 -0.155 0.000 1.053 99 T CA 0.142 62.128 62.100 -0.189 0.000 1.058 99 T CB 0.273 69.108 68.868 -0.055 0.000 0.988 99 T HN 1.093 nan 8.240 nan 0.000 0.539 100 N N -0.705 117.923 118.700 -0.121 0.000 2.738 100 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 100 N C -0.458 174.969 175.510 -0.138 0.000 1.047 100 N CA 0.652 53.723 53.050 0.035 0.000 0.707 100 N CB -1.765 36.809 38.487 0.145 0.000 0.937 100 N HN 0.946 nan 8.380 nan 0.000 0.545 101 C N 0.367 119.327 119.300 -0.567 0.000 2.373 101 C HA 0.675 5.135 4.460 -0.000 0.000 0.354 101 C C 2.282 177.044 174.990 -0.380 0.000 1.249 101 C CA 0.045 58.728 59.018 -0.559 0.000 1.784 101 C CB -0.620 26.664 27.740 -0.761 0.000 2.408 101 C HN 0.632 nan 8.230 nan 0.000 0.542 102 G N 4.532 113.315 108.800 -0.027 0.000 2.469 102 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.220 102 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.220 102 G C 1.585 176.498 174.900 0.022 0.000 1.136 102 G CA 1.151 46.297 45.100 0.076 0.000 0.759 102 G HN 1.035 nan 8.290 nan 0.000 0.562 103 G N 0.860 109.654 108.800 -0.009 0.000 2.402 103 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 103 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 103 G C 1.647 176.530 174.900 -0.028 0.000 1.162 103 G CA 0.839 45.953 45.100 0.024 0.000 0.777 103 G HN 0.321 nan 8.290 nan 0.000 0.539 104 I N 0.997 121.469 120.570 -0.164 0.000 2.252 104 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 104 I C 2.488 178.507 176.117 -0.164 0.000 1.102 104 I CA 1.027 62.198 61.300 -0.215 0.000 1.385 104 I CB -1.328 36.453 38.000 -0.365 0.000 1.064 104 I HN 0.193 nan 8.210 nan 0.000 0.414 105 H N 1.039 120.061 119.070 -0.080 0.000 2.321 105 H HA -0.015 4.541 4.556 -0.000 0.000 0.300 105 H C 2.303 177.612 175.328 -0.032 0.000 1.087 105 H CA 1.587 57.593 56.048 -0.070 0.000 1.319 105 H CB -0.504 29.231 29.762 -0.044 0.000 1.379 105 H HN 0.294 nan 8.280 nan 0.000 0.501 106 A N 1.174 124.069 122.820 0.125 0.000 1.933 106 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 106 A C 2.683 180.325 177.584 0.096 0.000 1.175 106 A CA 1.828 53.925 52.037 0.100 0.000 0.628 106 A CB -0.830 18.226 19.000 0.094 0.000 0.814 106 A HN 0.443 nan 8.150 nan 0.000 0.444 107 A N -0.683 122.185 122.820 0.079 0.000 1.969 107 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 107 A C 2.186 179.850 177.584 0.134 0.000 1.169 107 A CA 1.701 53.800 52.037 0.104 0.000 0.635 107 A CB -0.483 18.566 19.000 0.082 0.000 0.810 107 A HN 0.552 nan 8.150 nan 0.000 0.445 108 M N -0.436 119.173 119.600 0.015 0.000 2.388 108 M HA 0.148 4.628 4.480 -0.000 0.000 0.265 108 M C 1.284 177.680 176.300 0.159 0.000 1.088 108 M CA 0.398 55.655 55.300 -0.072 0.000 1.134 108 M CB -0.324 32.030 32.600 -0.409 0.000 1.384 108 M HN 0.372 nan 8.290 nan 0.000 0.447 109 A N 0.766 123.657 122.820 0.118 0.000 2.406 109 A HA -0.041 4.279 4.320 -0.000 0.000 0.243 109 A C 0.841 178.515 177.584 0.149 0.000 1.082 109 A CA -0.024 52.085 52.037 0.121 0.000 0.786 109 A CB 0.128 19.178 19.000 0.083 0.000 1.029 109 A HN 0.359 nan 8.150 nan 0.000 0.495 110 D N 0.117 120.591 120.400 0.123 0.000 2.360 110 D HA 0.020 4.660 4.640 -0.000 0.000 0.210 110 D C -0.048 176.298 176.300 0.077 0.000 1.047 110 D CA 0.225 54.289 54.000 0.107 0.000 0.854 110 D CB 0.084 40.939 40.800 0.091 0.000 0.936 110 D HN 0.556 nan 8.370 nan 0.000 0.514 111 K N 1.297 121.739 120.400 0.070 0.000 2.469 111 K HA -0.030 4.290 4.320 -0.000 0.000 0.274 111 K C -0.091 176.542 176.600 0.055 0.000 0.983 111 K CA 0.043 56.363 56.287 0.055 0.000 0.974 111 K CB 0.532 33.061 32.500 0.049 0.000 0.913 111 K HN -0.051 nan 8.250 nan 0.000 0.493 112 D N 3.188 123.615 120.400 0.044 0.000 2.380 112 D HA 0.094 4.734 4.640 -0.000 0.000 0.230 112 D C 0.211 176.535 176.300 0.041 0.000 1.154 112 D CA -0.205 53.820 54.000 0.042 0.000 0.859 112 D CB 0.421 41.241 40.800 0.033 0.000 1.045 112 D HN 0.387 nan 8.370 nan 0.000 0.495 113 L N 3.154 124.405 121.223 0.047 0.000 2.607 113 L HA 0.418 4.758 4.340 -0.000 0.000 0.228 113 L C 1.448 178.342 176.870 0.039 0.000 1.123 113 L CA 0.172 55.038 54.840 0.043 0.000 0.890 113 L CB -0.546 41.543 42.059 0.051 0.000 1.103 113 L HN 0.715 nan 8.230 nan 0.000 0.468 114 G N 0.293 109.117 108.800 0.041 0.000 2.418 114 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.206 114 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.206 114 G C 0.112 175.041 174.900 0.048 0.000 1.202 114 G CA -0.113 45.009 45.100 0.037 0.000 1.061 114 G HN -0.065 nan 8.290 nan 0.000 0.563 115 L N 0.314 121.563 121.223 0.044 0.000 2.051 115 L HA -0.020 4.320 4.340 -0.000 0.000 0.214 115 L C 2.720 179.644 176.870 0.090 0.000 1.076 115 L CA 3.185 58.059 54.840 0.058 0.000 0.758 115 L CB -0.594 41.489 42.059 0.040 0.000 0.890 115 L HN 0.876 nan 8.230 nan 0.000 0.433 116 I N 0.033 120.649 120.570 0.077 0.000 2.399 116 I HA -0.330 3.840 4.170 -0.000 0.000 0.254 116 I C 1.978 178.202 176.117 0.177 0.000 1.146 116 I CA 1.590 62.959 61.300 0.115 0.000 1.412 116 I CB -0.659 37.382 38.000 0.067 0.000 1.076 116 I HN 0.428 nan 8.210 nan 0.000 0.432 117 N N 0.747 119.522 118.700 0.126 0.000 2.205 117 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 117 N C 1.539 177.120 175.510 0.118 0.000 1.015 117 N CA 1.531 54.651 53.050 0.115 0.000 0.862 117 N CB -0.298 38.236 38.487 0.079 0.000 0.986 117 N HN 0.472 nan 8.380 nan 0.000 0.429 118 N N -0.123 118.654 118.700 0.128 0.000 2.142 118 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 118 N C 1.436 177.039 175.510 0.155 0.000 1.023 118 N CA 0.720 53.832 53.050 0.103 0.000 0.852 118 N CB -0.415 38.138 38.487 0.110 0.000 0.998 118 N HN 0.479 nan 8.380 nan 0.000 0.424 119 W N 2.408 123.749 121.300 0.068 0.000 2.358 119 W HA -0.050 4.610 4.660 -0.000 0.000 0.303 119 W C 1.393 178.001 176.519 0.147 0.000 1.208 119 W CA 0.740 58.166 57.345 0.135 0.000 1.274 119 W CB -0.157 29.361 29.460 0.098 0.000 1.138 119 W HN 0.008 nan 8.180 nan 0.000 0.515 120 L N 0.680 122.062 121.223 0.264 0.000 2.478 120 L HA -0.151 4.189 4.340 -0.000 0.000 0.223 120 L C 2.353 179.261 176.870 0.063 0.000 1.140 120 L CA 0.149 55.083 54.840 0.156 0.000 0.842 120 L CB -0.722 41.449 42.059 0.187 0.000 0.953 120 L HN -0.054 nan 8.230 nan 0.000 0.452 121 L N -0.814 120.399 121.223 -0.017 0.000 2.265 121 L HA -0.212 4.127 4.340 -0.000 0.000 0.215 121 L C 2.632 179.417 176.870 -0.142 0.000 1.117 121 L CA 0.761 55.548 54.840 -0.088 0.000 0.782 121 L CB -0.654 41.304 42.059 -0.168 0.000 0.914 121 L HN 0.409 nan 8.230 nan 0.000 0.441 122 H N -0.358 118.668 119.070 -0.074 0.000 2.389 122 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 122 H C 2.301 177.613 175.328 -0.027 0.000 1.081 122 H CA 1.217 57.204 56.048 -0.103 0.000 1.345 122 H CB 0.263 29.872 29.762 -0.255 0.000 1.393 122 H HN 0.238 nan 8.280 nan 0.000 0.520 123 I N 0.934 121.563 120.570 0.099 0.000 2.163 123 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 123 I C 2.463 178.702 176.117 0.204 0.000 1.081 123 I CA 0.963 62.333 61.300 0.117 0.000 1.353 123 I CB -0.837 37.215 38.000 0.086 0.000 1.054 123 I HN 0.156 nan 8.210 nan 0.000 0.407 124 R N 0.699 121.328 120.500 0.215 0.000 2.127 124 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 124 R C 1.792 178.252 176.300 0.267 0.000 1.134 124 R CA 1.466 57.758 56.100 0.320 0.000 0.975 124 R CB -0.287 30.148 30.300 0.225 0.000 0.865 124 R HN 0.425 nan 8.270 nan 0.000 0.447 125 D N 0.496 120.994 120.400 0.162 0.000 2.178 125 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 125 D C 1.866 178.320 176.300 0.256 0.000 0.974 125 D CA 0.976 55.067 54.000 0.153 0.000 0.841 125 D CB -0.025 40.822 40.800 0.079 0.000 0.953 125 D HN 0.254 nan 8.370 nan 0.000 0.478 126 I N -0.137 120.592 120.570 0.265 0.000 2.286 126 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 126 I C 2.344 178.715 176.117 0.423 0.000 1.104 126 I CA 0.441 61.929 61.300 0.314 0.000 1.397 126 I CB -0.113 38.044 38.000 0.262 0.000 1.072 126 I HN 0.106 nan 8.210 nan 0.000 0.417 127 W N 1.860 123.268 121.300 0.180 0.000 2.321 127 W HA -0.315 4.345 4.660 0.000 0.000 0.306 127 W C 2.341 178.959 176.519 0.164 0.000 1.217 127 W CA 1.385 58.825 57.345 0.159 0.000 1.257 127 W CB -0.974 28.561 29.460 0.125 0.000 1.145 127 W HN 0.195 nan 8.180 nan 0.000 0.509 128 F N 1.755 121.780 119.950 0.125 0.000 2.186 128 F HA -0.095 4.432 4.527 0.000 0.000 0.299 128 F C 2.531 178.323 175.800 -0.013 0.000 1.090 128 F CA 2.585 60.550 58.000 -0.057 0.000 1.307 128 F CB -0.732 38.213 39.000 -0.091 0.000 1.019 128 F HN -0.155 nan 8.300 nan 0.000 0.489 129 K N -0.773 119.691 120.400 0.106 0.000 2.211 129 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 129 K C 0.500 176.850 176.600 -0.416 0.000 1.047 129 K CA 1.529 57.728 56.287 -0.147 0.000 0.935 129 K CB -0.275 32.145 32.500 -0.133 0.000 0.728 129 K HN 0.408 nan 8.250 nan 0.000 0.452 130 H N -1.356 117.734 119.070 0.034 0.000 2.505 130 H HA 0.139 4.695 4.556 0.000 0.000 0.260 130 H C 1.145 176.503 175.328 0.049 0.000 1.168 130 H CA 0.195 56.267 56.048 0.040 0.000 0.945 130 H CB 0.964 30.775 29.762 0.080 0.000 1.800 130 H HN 0.336 nan 8.280 nan 0.000 0.586 131 G N 0.020 108.805 108.800 -0.025 0.000 2.446 131 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 131 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 131 G C 1.426 176.372 174.900 0.077 0.000 1.168 131 G CA 0.720 45.797 45.100 -0.038 0.000 0.771 131 G HN 0.516 nan 8.290 nan 0.000 0.551 132 H N -0.095 118.932 119.070 -0.071 0.000 2.265 132 H HA -0.071 4.485 4.556 -0.000 0.000 0.295 132 H C 2.560 177.897 175.328 0.014 0.000 1.084 132 H CA 1.298 57.325 56.048 -0.035 0.000 1.261 132 H CB -0.092 29.642 29.762 -0.047 0.000 1.360 132 H HN 0.271 nan 8.280 nan 0.000 0.487 133 L N 0.603 121.863 121.223 0.062 0.000 1.971 133 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 133 L C 2.495 179.385 176.870 0.033 0.000 1.072 133 L CA 1.586 56.416 54.840 -0.017 0.000 0.758 133 L CB -0.409 41.667 42.059 0.029 0.000 0.889 133 L HN 0.346 nan 8.230 nan 0.000 0.433 134 L N -0.221 121.069 121.223 0.113 0.000 2.127 134 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 134 L C 2.561 179.514 176.870 0.137 0.000 1.089 134 L CA 1.209 56.131 54.840 0.137 0.000 0.757 134 L CB -1.047 41.170 42.059 0.262 0.000 0.899 134 L HN 0.472 nan 8.230 nan 0.000 0.434 135 G N 0.572 109.457 108.800 0.142 0.000 2.443 135 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 135 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 135 G C 1.471 176.418 174.900 0.080 0.000 1.131 135 G CA 0.693 45.868 45.100 0.125 0.000 0.775 135 G HN 0.554 nan 8.290 nan 0.000 0.547 136 K N -0.474 119.950 120.400 0.041 0.000 2.444 136 K HA 0.330 4.650 4.320 -0.000 0.000 0.193 136 K C 0.043 176.646 176.600 0.005 0.000 1.024 136 K CA -0.367 55.925 56.287 0.009 0.000 1.077 136 K CB 0.110 32.582 32.500 -0.046 0.000 0.833 136 K HN 0.135 nan 8.250 nan 0.000 0.517 137 L N 1.267 122.501 121.223 0.018 0.000 2.375 137 L HA 0.205 4.545 4.340 -0.000 0.000 0.268 137 L C 0.264 177.145 176.870 0.018 0.000 1.058 137 L CA -0.421 54.424 54.840 0.009 0.000 0.803 137 L CB 1.692 43.754 42.059 0.004 0.000 1.212 137 L HN 0.032 nan 8.230 nan 0.000 0.451 138 S N 1.649 117.354 115.700 0.009 0.000 2.531 138 S HA 0.185 4.655 4.470 -0.000 0.000 0.279 138 S C -1.604 173.004 174.600 0.014 0.000 1.305 138 S CA -0.979 57.228 58.200 0.012 0.000 1.058 138 S CB 0.661 63.864 63.200 0.004 0.000 0.899 138 S HN 0.426 nan 8.310 nan 0.000 0.493 139 P HA -0.219 nan 4.420 nan 0.000 0.219 139 P C 1.152 178.456 177.300 0.006 0.000 1.158 139 P CA 1.430 64.545 63.100 0.024 0.000 0.895 139 P CB -0.006 31.711 31.700 0.029 0.000 0.792 140 E N -1.050 119.151 120.200 0.001 0.000 2.485 140 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 140 E C 0.958 177.554 176.600 -0.006 0.000 1.098 140 E CA 0.903 57.300 56.400 -0.005 0.000 0.878 140 E CB -0.430 29.267 29.700 -0.005 0.000 0.939 140 E HN 0.208 nan 8.360 nan 0.000 0.503 141 K N 0.450 120.845 120.400 -0.009 0.000 2.425 141 K HA 0.248 4.568 4.320 -0.000 0.000 0.201 141 K C 1.860 178.441 176.600 -0.032 0.000 1.128 141 K CA -0.090 56.187 56.287 -0.017 0.000 1.000 141 K CB 0.406 32.898 32.500 -0.014 0.000 0.961 141 K HN 0.071 nan 8.250 nan 0.000 0.555 142 R N 0.993 121.472 120.500 -0.035 0.000 2.081 142 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 142 R C 2.247 178.471 176.300 -0.126 0.000 1.131 142 R CA 1.466 57.525 56.100 -0.068 0.000 0.960 142 R CB -0.357 29.909 30.300 -0.057 0.000 0.856 142 R HN 0.105 nan 8.270 nan 0.000 0.436 143 A N 1.537 124.293 122.820 -0.107 0.000 1.883 143 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 143 A C 1.539 179.038 177.584 -0.143 0.000 1.186 143 A CA 2.040 54.003 52.037 -0.123 0.000 0.624 143 A CB -0.476 18.542 19.000 0.030 0.000 0.822 143 A HN 0.170 nan 8.150 nan 0.000 0.444 144 D N -1.411 118.932 120.400 -0.095 0.000 2.178 144 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 144 D C 1.783 178.023 176.300 -0.099 0.000 0.974 144 D CA 1.411 55.351 54.000 -0.100 0.000 0.841 144 D CB -0.254 40.510 40.800 -0.060 0.000 0.953 144 D HN 0.416 nan 8.370 nan 0.000 0.478 145 M N 0.136 119.682 119.600 -0.091 0.000 2.132 145 M HA -0.032 4.448 4.480 -0.000 0.000 0.263 145 M C 1.674 177.909 176.300 -0.108 0.000 1.065 145 M CA 1.021 56.268 55.300 -0.087 0.000 1.122 145 M CB -0.324 32.234 32.600 -0.070 0.000 1.365 145 M HN 0.050 nan 8.290 nan 0.000 0.411 146 L N -0.417 120.724 121.223 -0.136 0.000 2.093 146 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 146 L C 1.952 178.744 176.870 -0.129 0.000 1.085 146 L CA 2.018 56.773 54.840 -0.143 0.000 0.755 146 L CB -1.218 40.700 42.059 -0.236 0.000 0.904 146 L HN 0.371 nan 8.230 nan 0.000 0.435 147 T N -0.392 114.069 114.554 -0.155 0.000 2.788 147 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 147 T C 1.867 176.502 174.700 -0.108 0.000 1.044 147 T CA 1.795 63.798 62.100 -0.161 0.000 1.139 147 T CB -0.104 68.637 68.868 -0.212 0.000 0.867 147 T HN 0.380 nan 8.240 nan 0.000 0.454 148 K N 0.491 120.837 120.400 -0.090 0.000 2.062 148 K HA 0.154 4.474 4.320 -0.000 0.000 0.205 148 K C 2.235 178.803 176.600 -0.054 0.000 1.051 148 K CA 0.898 57.151 56.287 -0.057 0.000 0.941 148 K CB -0.196 32.273 32.500 -0.052 0.000 0.719 148 K HN 0.300 nan 8.250 nan 0.000 0.440 149 I N 1.656 122.173 120.570 -0.089 0.000 2.286 149 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 149 I C 2.210 178.314 176.117 -0.023 0.000 1.115 149 I CA 0.964 62.196 61.300 -0.114 0.000 1.392 149 I CB -0.389 37.475 38.000 -0.227 0.000 1.065 149 I HN 0.225 nan 8.210 nan 0.000 0.418 150 N N 1.077 119.767 118.700 -0.017 0.000 2.084 150 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 150 N C 1.781 177.302 175.510 0.019 0.000 1.030 150 N CA 1.400 54.457 53.050 0.012 0.000 0.849 150 N CB -0.201 38.273 38.487 -0.021 0.000 1.012 150 N HN 0.057 nan 8.380 nan 0.000 0.423 151 V N 0.650 120.566 119.914 0.002 0.000 2.332 151 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 151 V C 2.366 178.492 176.094 0.053 0.000 1.055 151 V CA 1.921 64.227 62.300 0.011 0.000 1.038 151 V CB -1.156 30.672 31.823 0.009 0.000 0.651 151 V HN 0.513 nan 8.190 nan 0.000 0.450 152 A N -0.635 122.232 122.820 0.079 0.000 1.902 152 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 152 A C 2.189 179.919 177.584 0.243 0.000 1.181 152 A CA 1.636 53.768 52.037 0.158 0.000 0.623 152 A CB -0.417 18.658 19.000 0.125 0.000 0.818 152 A HN 0.522 nan 8.150 nan 0.000 0.443 153 E N -0.162 120.169 120.200 0.218 0.000 2.106 153 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 153 E C 2.181 178.855 176.600 0.124 0.000 0.984 153 E CA 1.014 57.549 56.400 0.226 0.000 0.806 153 E CB -0.287 29.541 29.700 0.214 0.000 0.750 153 E HN 0.589 nan 8.360 nan 0.000 0.458 154 Q N 0.254 120.092 119.800 0.063 0.000 2.119 154 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 154 Q C 2.469 178.474 176.000 0.008 0.000 0.972 154 Q CA 0.596 56.398 55.803 -0.002 0.000 0.847 154 Q CB -0.574 28.148 28.738 -0.026 0.000 0.903 154 Q HN 0.164 nan 8.270 nan 0.000 0.433 155 V N 0.483 120.427 119.914 0.050 0.000 2.343 155 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 155 V C 2.078 178.231 176.094 0.098 0.000 1.051 155 V CA 1.653 63.987 62.300 0.057 0.000 1.036 155 V CB -0.737 31.141 31.823 0.091 0.000 0.654 155 V HN 0.251 nan 8.190 nan 0.000 0.451 156 Y N 1.931 122.199 120.300 -0.053 0.000 2.181 156 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 156 Y C 2.489 178.327 175.900 -0.105 0.000 1.146 156 Y CA 1.664 59.665 58.100 -0.165 0.000 1.164 156 Y CB -0.424 37.722 38.460 -0.524 0.000 0.982 156 Y HN 0.325 nan 8.280 nan 0.000 0.515 157 N N 0.095 118.753 118.700 -0.071 0.000 2.142 157 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 157 N C 1.921 177.367 175.510 -0.106 0.000 1.023 157 N CA 1.312 54.303 53.050 -0.098 0.000 0.852 157 N CB -0.787 37.620 38.487 -0.133 0.000 0.998 157 N HN 0.393 nan 8.380 nan 0.000 0.424 158 L N 1.138 122.304 121.223 -0.096 0.000 2.042 158 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 158 L C 1.948 178.721 176.870 -0.162 0.000 1.076 158 L CA 1.791 56.562 54.840 -0.116 0.000 0.749 158 L CB -1.131 40.871 42.059 -0.095 0.000 0.893 158 L HN 0.153 nan 8.230 nan 0.000 0.432 159 G N -1.321 107.410 108.800 -0.115 0.000 2.679 159 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.212 159 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.212 159 G C 1.590 176.426 174.900 -0.108 0.000 1.137 159 G CA 0.421 45.467 45.100 -0.090 0.000 0.787 159 G HN 0.434 nan 8.290 nan 0.000 0.534 160 R N 0.110 120.498 120.500 -0.187 0.000 2.334 160 R HA 0.126 4.465 4.340 -0.000 0.000 0.212 160 R C 1.081 177.283 176.300 -0.164 0.000 0.897 160 R CA 0.370 56.350 56.100 -0.199 0.000 1.056 160 R CB 0.186 30.291 30.300 -0.325 0.000 1.046 160 R HN 0.338 nan 8.270 nan 0.000 0.513 161 T N -1.005 113.452 114.554 -0.161 0.000 2.903 161 T HA -0.044 4.306 4.350 -0.000 0.000 0.314 161 T C 1.499 176.105 174.700 -0.157 0.000 1.078 161 T CA 0.052 62.063 62.100 -0.148 0.000 1.114 161 T CB 1.481 70.254 68.868 -0.159 0.000 0.987 161 T HN 0.159 nan 8.240 nan 0.000 0.548 162 S N 1.982 117.601 115.700 -0.136 0.000 2.423 162 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 162 S C 1.895 176.412 174.600 -0.139 0.000 1.014 162 S CA 0.669 58.798 58.200 -0.119 0.000 0.965 162 S CB -0.853 62.287 63.200 -0.100 0.000 0.785 162 S HN 0.711 nan 8.310 nan 0.000 0.495 163 I N 1.420 121.893 120.570 -0.162 0.000 2.142 163 I HA -0.135 4.035 4.170 -0.000 0.000 0.240 163 I C 2.500 178.469 176.117 -0.247 0.000 1.078 163 I CA 1.135 62.328 61.300 -0.177 0.000 1.343 163 I CB -0.492 37.406 38.000 -0.170 0.000 1.046 163 I HN 0.185 nan 8.210 nan 0.000 0.405 164 V N 0.685 120.397 119.914 -0.335 0.000 2.427 164 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 164 V C 2.395 178.106 176.094 -0.638 0.000 1.051 164 V CA 1.684 63.631 62.300 -0.589 0.000 1.048 164 V CB -0.662 30.726 31.823 -0.725 0.000 0.666 164 V HN 0.366 nan 8.190 nan 0.000 0.456 165 K N 0.794 120.997 120.400 -0.328 0.000 2.097 165 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 165 K C 2.373 178.971 176.600 -0.004 0.000 1.050 165 K CA 1.682 57.937 56.287 -0.054 0.000 0.938 165 K CB -0.314 32.193 32.500 0.012 0.000 0.718 165 K HN 0.642 nan 8.250 nan 0.000 0.442 166 S N 0.917 116.574 115.700 -0.071 0.000 2.428 166 S HA -0.018 4.452 4.470 -0.000 0.000 0.230 166 S C 2.274 176.852 174.600 -0.036 0.000 1.014 166 S CA 0.731 58.908 58.200 -0.037 0.000 0.957 166 S CB -0.090 63.077 63.200 -0.054 0.000 0.784 166 S HN 0.270 nan 8.310 nan 0.000 0.499 167 A N 1.379 124.133 122.820 -0.109 0.000 1.898 167 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 167 A C 1.990 179.589 177.584 0.024 0.000 1.181 167 A CA 1.165 53.140 52.037 -0.103 0.000 0.620 167 A CB -1.069 17.796 19.000 -0.224 0.000 0.819 167 A HN 0.689 nan 8.150 nan 0.000 0.442 168 W N 0.117 121.391 121.300 -0.043 0.000 2.381 168 W HA -0.068 4.592 4.660 -0.000 0.000 0.301 168 W C 2.261 178.762 176.519 -0.030 0.000 1.205 168 W CA 1.011 58.335 57.345 -0.036 0.000 1.285 168 W CB -0.937 28.503 29.460 -0.033 0.000 1.133 168 W HN 0.645 nan 8.180 nan 0.000 0.521 169 E N 1.052 121.378 120.200 0.211 0.000 2.110 169 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 169 E C 1.806 178.446 176.600 0.067 0.000 0.988 169 E CA 1.484 57.949 56.400 0.109 0.000 0.804 169 E CB -0.113 29.631 29.700 0.073 0.000 0.745 169 E HN 0.286 nan 8.360 nan 0.000 0.458 170 R N -0.783 119.751 120.500 0.056 0.000 2.449 170 R HA 0.207 4.547 4.340 -0.000 0.000 0.262 170 R C 1.050 177.372 176.300 0.036 0.000 1.006 170 R CA 0.553 56.671 56.100 0.030 0.000 1.104 170 R CB -0.048 30.257 30.300 0.008 0.000 1.206 170 R HN 0.155 nan 8.270 nan 0.000 0.538 171 G N 0.864 109.701 108.800 0.062 0.000 2.168 171 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.257 171 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.257 171 G C -0.094 174.842 174.900 0.061 0.000 0.997 171 G CA 0.570 45.705 45.100 0.058 0.000 0.708 171 G HN 0.601 nan 8.290 nan 0.000 0.520 172 Q N 0.013 119.853 119.800 0.068 0.000 2.373 172 Q HA 0.410 4.750 4.340 -0.000 0.000 0.255 172 Q C 0.588 176.640 176.000 0.087 0.000 0.980 172 Q CA -0.316 55.511 55.803 0.041 0.000 0.882 172 Q CB 0.411 29.145 28.738 -0.005 0.000 1.249 172 Q HN 0.366 nan 8.270 nan 0.000 0.438 173 K N 3.704 124.130 120.400 0.043 0.000 2.312 173 K HA 0.342 4.662 4.320 -0.000 0.000 0.287 173 K C -1.588 175.029 176.600 0.029 0.000 1.062 173 K CA -0.382 55.937 56.287 0.054 0.000 0.934 173 K CB 0.367 32.873 32.500 0.011 0.000 1.027 173 K HN 0.450 nan 8.250 nan 0.000 0.478 174 L N 3.308 124.609 121.223 0.130 0.000 2.676 174 L HA 0.297 4.637 4.340 -0.000 0.000 0.262 174 L C -1.550 175.478 176.870 0.263 0.000 0.932 174 L CA -0.027 54.865 54.840 0.086 0.000 0.932 174 L CB 1.916 43.954 42.059 -0.035 0.000 1.355 174 L HN 0.697 nan 8.230 nan 0.000 0.421 175 S N 4.841 120.626 115.700 0.142 0.000 2.532 175 S HA 0.891 5.361 4.470 -0.000 0.000 0.301 175 S C -0.752 173.835 174.600 -0.022 0.000 1.083 175 S CA -0.851 57.437 58.200 0.147 0.000 1.025 175 S CB 1.672 65.001 63.200 0.214 0.000 1.056 175 S HN 0.640 nan 8.310 nan 0.000 0.494 176 L N 3.398 124.548 121.223 -0.122 0.000 2.329 176 L HA 0.605 4.945 4.340 -0.000 0.000 0.279 176 L C -0.283 176.326 176.870 -0.435 0.000 1.014 176 L CA -0.754 53.980 54.840 -0.176 0.000 0.814 176 L CB 1.272 43.342 42.059 0.019 0.000 1.257 176 L HN 0.710 nan 8.230 nan 0.000 0.424 177 H N 1.414 120.453 119.070 -0.053 0.000 2.768 177 H HA 0.574 5.130 4.556 0.000 0.000 0.371 177 H C -0.456 174.646 175.328 -0.378 0.000 1.151 177 H CA -0.814 55.127 56.048 -0.178 0.000 1.165 177 H CB 2.596 32.133 29.762 -0.375 0.000 1.722 177 H HN 0.733 nan 8.280 nan 0.000 0.543 178 G N 1.986 110.702 108.800 -0.139 0.000 2.805 178 G HA2 0.367 4.327 3.960 -0.000 0.000 0.283 178 G HA3 0.367 4.327 3.960 -0.000 0.000 0.283 178 G C -1.420 173.549 174.900 0.114 0.000 1.508 178 G CA -0.471 44.557 45.100 -0.120 0.000 1.042 178 G HN 0.285 nan 8.290 nan 0.000 0.543 179 W N 1.297 122.599 121.300 0.004 0.000 2.762 179 W HA 0.802 5.462 4.660 0.000 0.000 0.355 179 W C -0.554 175.985 176.519 0.034 0.000 1.124 179 W CA -1.366 55.999 57.345 0.033 0.000 1.141 179 W CB 1.794 31.286 29.460 0.053 0.000 1.432 179 W HN 0.312 nan 8.180 nan 0.000 0.586 180 V N 1.236 121.346 119.914 0.326 0.000 2.932 180 V HA 0.430 4.550 4.120 -0.000 0.000 0.307 180 V C -1.417 174.823 176.094 0.243 0.000 1.147 180 V CA -1.054 61.352 62.300 0.177 0.000 0.951 180 V CB 2.048 33.909 31.823 0.064 0.000 1.031 180 V HN 0.402 nan 8.190 nan 0.000 0.426 181 Y N 0.142 120.554 120.300 0.187 0.000 2.512 181 Y HA 0.732 5.282 4.550 -0.000 0.000 0.348 181 Y C -0.714 175.280 175.900 0.156 0.000 0.990 181 Y CA -1.400 56.804 58.100 0.173 0.000 1.033 181 Y CB 1.451 40.023 38.460 0.186 0.000 1.259 181 Y HN 0.624 nan 8.280 nan 0.000 0.461 182 D N 2.642 123.229 120.400 0.312 0.000 2.312 182 D HA 0.093 4.733 4.640 -0.000 0.000 0.252 182 D C 1.264 177.773 176.300 0.349 0.000 1.150 182 D CA 0.042 54.171 54.000 0.214 0.000 0.870 182 D CB 2.048 42.950 40.800 0.171 0.000 1.153 182 D HN 0.737 nan 8.370 nan 0.000 0.457 183 V N 2.157 122.230 119.914 0.264 0.000 3.186 183 V HA -0.128 3.992 4.120 -0.000 0.000 0.270 183 V C 1.290 177.507 176.094 0.205 0.000 1.149 183 V CA 0.966 63.450 62.300 0.308 0.000 1.160 183 V CB -0.510 31.451 31.823 0.229 0.000 0.758 183 V HN 0.422 nan 8.190 nan 0.000 0.516 184 N N 1.801 120.606 118.700 0.174 0.000 2.409 184 N HA -0.004 4.736 4.740 -0.000 0.000 0.174 184 N C 1.185 176.781 175.510 0.142 0.000 1.037 184 N CA 1.503 54.630 53.050 0.129 0.000 0.898 184 N CB 0.219 38.766 38.487 0.100 0.000 1.010 184 N HN 0.933 nan 8.380 nan 0.000 0.445 185 D N -2.302 118.221 120.400 0.203 0.000 2.502 185 D HA 0.193 4.833 4.640 -0.000 0.000 0.232 185 D C 1.133 177.557 176.300 0.207 0.000 1.137 185 D CA 0.430 54.594 54.000 0.274 0.000 0.827 185 D CB -0.097 40.954 40.800 0.417 0.000 1.141 185 D HN 0.034 nan 8.370 nan 0.000 0.517 186 G N -0.066 108.840 108.800 0.177 0.000 2.166 186 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 186 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 186 G C -0.223 174.626 174.900 -0.085 0.000 0.986 186 G CA 0.162 45.243 45.100 -0.031 0.000 0.683 186 G HN 0.314 nan 8.290 nan 0.000 0.527 187 F N 0.455 120.436 119.950 0.051 0.000 2.445 187 F HA 0.492 5.019 4.527 -0.000 0.000 0.359 187 F C 1.300 177.145 175.800 0.074 0.000 1.101 187 F CA -0.599 57.415 58.000 0.023 0.000 1.177 187 F CB 0.799 39.805 39.000 0.010 0.000 1.110 187 F HN -0.042 nan 8.300 nan 0.000 0.522 188 L N 4.876 126.184 121.223 0.142 0.000 2.418 188 L HA 0.259 4.599 4.340 -0.000 0.000 0.274 188 L C -0.462 176.422 176.870 0.023 0.000 1.135 188 L CA -0.381 54.525 54.840 0.110 0.000 0.870 188 L CB 0.343 42.356 42.059 -0.077 0.000 1.154 188 L HN 0.282 nan 8.230 nan 0.000 0.462 189 V N 2.597 122.565 119.914 0.090 0.000 2.378 189 V HA 0.161 4.281 4.120 -0.000 0.000 0.288 189 V C -0.053 176.077 176.094 0.060 0.000 1.016 189 V CA -0.815 61.507 62.300 0.038 0.000 0.840 189 V CB 1.731 33.597 31.823 0.072 0.000 0.994 189 V HN 0.625 nan 8.190 nan 0.000 0.431 190 D N 3.977 124.365 120.400 -0.020 0.000 2.425 190 D HA 0.058 4.698 4.640 -0.000 0.000 0.247 190 D C 0.837 177.235 176.300 0.164 0.000 1.147 190 D CA 0.158 54.240 54.000 0.137 0.000 0.879 190 D CB 1.408 42.254 40.800 0.078 0.000 1.179 190 D HN 0.441 nan 8.370 nan 0.000 0.456 191 Q N 2.571 122.506 119.800 0.224 0.000 2.403 191 Q HA 0.174 4.514 4.340 -0.000 0.000 0.203 191 Q C 1.371 177.434 176.000 0.105 0.000 0.932 191 Q CA 0.694 56.575 55.803 0.130 0.000 0.945 191 Q CB 0.817 29.625 28.738 0.116 0.000 1.045 191 Q HN 0.844 nan 8.270 nan 0.000 0.511 192 G N -0.085 108.800 108.800 0.142 0.000 2.254 192 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.225 192 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.225 192 G C 0.200 175.175 174.900 0.125 0.000 1.003 192 G CA 0.094 45.259 45.100 0.109 0.000 0.622 192 G HN 0.207 nan 8.290 nan 0.000 0.507 193 V N 2.728 122.731 119.914 0.148 0.000 2.405 193 V HA 0.705 4.825 4.120 -0.000 0.000 0.264 193 V C 0.400 176.592 176.094 0.164 0.000 1.048 193 V CA 0.254 62.652 62.300 0.164 0.000 0.966 193 V CB 1.390 33.333 31.823 0.201 0.000 1.015 193 V HN 0.425 nan 8.190 nan 0.000 0.477 194 M N 5.268 124.954 119.600 0.143 0.000 2.149 194 M HA 0.692 5.172 4.480 -0.000 0.000 0.273 194 M C -0.852 175.495 176.300 0.078 0.000 0.972 194 M CA -0.375 54.992 55.300 0.113 0.000 0.984 194 M CB 1.688 34.393 32.600 0.176 0.000 1.699 194 M HN 0.693 nan 8.290 nan 0.000 0.462 195 A N 3.053 125.916 122.820 0.072 0.000 2.365 195 A HA 0.810 5.130 4.320 -0.000 0.000 0.318 195 A C 0.428 178.067 177.584 0.091 0.000 1.091 195 A CA -0.254 51.827 52.037 0.074 0.000 0.763 195 A CB 0.912 20.038 19.000 0.210 0.000 1.248 195 A HN 0.863 nan 8.150 nan 0.000 0.442 196 T N -2.217 112.240 114.554 -0.162 0.000 3.058 196 T HA 0.469 4.819 4.350 -0.000 0.000 0.278 196 T C 0.344 174.484 174.700 -0.932 0.000 0.974 196 T CA 0.598 62.595 62.100 -0.172 0.000 0.893 196 T CB -0.711 68.109 68.868 -0.080 0.000 1.138 196 T HN 1.789 nan 8.240 nan 0.000 0.529 197 S N -0.359 114.421 115.700 -1.534 0.000 2.615 197 S HA 0.600 5.070 4.470 -0.000 0.000 0.268 197 S C 0.260 173.969 174.600 -1.484 0.000 1.146 197 S CA -0.884 56.202 58.200 -1.857 0.000 0.818 197 S CB 2.090 64.833 63.200 -0.762 0.000 1.111 197 S HN 0.018 nan 8.310 nan 0.000 0.465 198 R N 0.999 121.047 120.500 -0.753 0.000 2.096 198 R HA 0.033 4.373 4.340 -0.000 0.000 0.235 198 R C 2.010 178.231 176.300 -0.132 0.000 1.127 198 R CA 2.294 58.285 56.100 -0.181 0.000 0.968 198 R CB -0.796 29.531 30.300 0.044 0.000 0.861 198 R HN 0.848 nan 8.270 nan 0.000 0.440 199 E N -0.792 119.306 120.200 -0.170 0.000 2.051 199 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 199 E C 1.337 177.890 176.600 -0.078 0.000 0.991 199 E CA 1.993 58.339 56.400 -0.090 0.000 0.799 199 E CB -0.068 29.577 29.700 -0.092 0.000 0.748 199 E HN 0.584 nan 8.360 nan 0.000 0.449 200 T N -0.030 114.431 114.554 -0.155 0.000 2.915 200 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 200 T C 1.906 176.595 174.700 -0.017 0.000 1.071 200 T CA 0.938 62.981 62.100 -0.094 0.000 1.132 200 T CB -0.238 68.549 68.868 -0.136 0.000 0.878 200 T HN 0.114 nan 8.240 nan 0.000 0.479 201 L N 1.060 122.273 121.223 -0.017 0.000 2.027 201 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 201 L C 2.576 179.591 176.870 0.241 0.000 1.074 201 L CA 1.770 56.703 54.840 0.154 0.000 0.745 201 L CB -0.614 41.584 42.059 0.232 0.000 0.898 201 L HN 0.029 nan 8.230 nan 0.000 0.433 202 E N 0.104 120.427 120.200 0.205 0.000 2.031 202 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 202 E C 2.304 178.999 176.600 0.157 0.000 0.994 202 E CA 2.007 58.546 56.400 0.232 0.000 0.800 202 E CB -0.412 29.388 29.700 0.166 0.000 0.752 202 E HN 0.591 nan 8.360 nan 0.000 0.447 203 I N 1.427 122.050 120.570 0.089 0.000 2.127 203 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 203 I C 2.616 178.760 176.117 0.046 0.000 1.075 203 I CA 1.710 63.040 61.300 0.049 0.000 1.334 203 I CB -0.559 37.456 38.000 0.025 0.000 1.040 203 I HN 0.081 nan 8.210 nan 0.000 0.405 204 S N 0.060 115.802 115.700 0.071 0.000 2.423 204 S HA -0.242 4.228 4.470 -0.000 0.000 0.231 204 S C 2.068 176.715 174.600 0.077 0.000 1.014 204 S CA 0.820 59.062 58.200 0.071 0.000 0.965 204 S CB -0.808 62.448 63.200 0.093 0.000 0.785 204 S HN 0.546 nan 8.310 nan 0.000 0.495 205 Y N 2.726 123.018 120.300 -0.013 0.000 2.184 205 Y HA 0.106 4.656 4.550 0.000 0.000 0.290 205 Y C 2.442 178.274 175.900 -0.114 0.000 1.129 205 Y CA 1.296 59.340 58.100 -0.094 0.000 1.144 205 Y CB -0.422 37.883 38.460 -0.259 0.000 0.995 205 Y HN 0.121 nan 8.280 nan 0.000 0.513 206 R N 0.083 120.427 120.500 -0.259 0.000 2.073 206 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 206 R C 1.915 178.080 176.300 -0.225 0.000 1.134 206 R CA 1.526 57.450 56.100 -0.294 0.000 0.952 206 R CB -0.454 29.786 30.300 -0.100 0.000 0.850 206 R HN 0.372 nan 8.270 nan 0.000 0.433 207 N N 0.963 119.587 118.700 -0.126 0.000 2.084 207 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 207 N C 1.715 177.163 175.510 -0.103 0.000 1.030 207 N CA 1.662 54.661 53.050 -0.086 0.000 0.849 207 N CB -0.529 37.936 38.487 -0.037 0.000 1.012 207 N HN 0.222 nan 8.380 nan 0.000 0.423 208 A N 1.108 123.862 122.820 -0.110 0.000 1.940 208 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 208 A C 2.046 179.539 177.584 -0.152 0.000 1.176 208 A CA 0.998 52.977 52.037 -0.096 0.000 0.631 208 A CB -0.420 18.550 19.000 -0.050 0.000 0.814 208 A HN 0.130 nan 8.150 nan 0.000 0.446 209 I N -0.282 120.132 120.570 -0.260 0.000 2.286 209 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 209 I C 2.907 178.931 176.117 -0.156 0.000 1.104 209 I CA 1.230 62.377 61.300 -0.254 0.000 1.397 209 I CB -1.653 36.128 38.000 -0.365 0.000 1.072 209 I HN 0.348 nan 8.210 nan 0.000 0.417 210 A N 0.687 123.423 122.820 -0.140 0.000 1.902 210 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 210 A C 2.536 180.074 177.584 -0.076 0.000 1.181 210 A CA 1.688 53.671 52.037 -0.091 0.000 0.623 210 A CB -0.656 18.297 19.000 -0.078 0.000 0.818 210 A HN 0.301 nan 8.150 nan 0.000 0.443 211 R N -0.531 119.924 120.500 -0.075 0.000 2.083 211 R HA -0.059 4.281 4.340 -0.000 0.000 0.237 211 R C 1.925 178.189 176.300 -0.060 0.000 1.137 211 R CA 1.605 57.671 56.100 -0.057 0.000 0.951 211 R CB -0.414 29.858 30.300 -0.046 0.000 0.851 211 R HN 0.525 nan 8.270 nan 0.000 0.434 212 L N 0.093 121.269 121.223 -0.077 0.000 2.275 212 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 212 L C 1.966 178.791 176.870 -0.076 0.000 1.119 212 L CA 0.852 55.644 54.840 -0.080 0.000 0.790 212 L CB -0.037 41.956 42.059 -0.110 0.000 0.919 212 L HN 0.203 nan 8.230 nan 0.000 0.443 213 S N -0.312 115.343 115.700 -0.074 0.000 2.481 213 S HA 0.083 4.553 4.470 -0.000 0.000 0.231 213 S C 0.922 175.484 174.600 -0.062 0.000 0.996 213 S CA 0.333 58.493 58.200 -0.068 0.000 0.942 213 S CB -0.017 63.145 63.200 -0.063 0.000 0.768 213 S HN 0.131 nan 8.310 nan 0.000 0.520 214 I N 3.524 124.062 120.570 -0.054 0.000 2.278 214 I HA 0.208 4.378 4.170 -0.000 0.000 0.296 214 I C -0.243 175.848 176.117 -0.043 0.000 1.121 214 I CA -0.158 61.115 61.300 -0.046 0.000 1.267 214 I CB -0.767 37.210 38.000 -0.039 0.000 1.447 214 I HN 0.101 nan 8.210 nan 0.000 0.509 215 L N 5.601 126.798 121.223 -0.044 0.000 2.305 215 L HA 0.256 4.595 4.340 -0.000 0.000 0.281 215 L C 1.222 178.073 176.870 -0.032 0.000 1.085 215 L CA -0.552 54.264 54.840 -0.038 0.000 0.813 215 L CB 0.786 42.821 42.059 -0.040 0.000 1.157 215 L HN 0.408 nan 8.230 nan 0.000 0.436 216 D N 1.727 122.110 120.400 -0.028 0.000 2.003 216 D HA -0.165 4.475 4.640 -0.000 0.000 0.251 216 D C 1.333 177.620 176.300 -0.022 0.000 1.063 216 D CA 1.424 55.409 54.000 -0.024 0.000 0.968 216 D CB 0.343 41.130 40.800 -0.023 0.000 1.349 216 D HN 0.724 nan 8.370 nan 0.000 0.514 217 E N -1.703 118.485 120.200 -0.019 0.000 2.145 217 E HA -0.047 4.303 4.350 -0.000 0.000 0.199 217 E C 0.351 176.943 176.600 -0.014 0.000 1.006 217 E CA 0.322 56.713 56.400 -0.016 0.000 1.418 217 E CB -0.290 29.401 29.700 -0.014 0.000 3.464 217 E HN 0.296 nan 8.360 nan 0.000 1.000 218 E N 0.161 120.352 120.200 -0.015 0.000 2.463 218 E HA 0.139 4.489 4.350 -0.000 0.000 0.191 218 E C 0.486 177.078 176.600 -0.013 0.000 1.083 218 E CA 0.568 56.960 56.400 -0.013 0.000 0.872 218 E CB -0.113 29.579 29.700 -0.014 0.000 0.966 218 E HN 0.266 nan 8.360 nan 0.000 0.491 219 N N 0.072 118.763 118.700 -0.014 0.000 2.168 219 N HA 0.125 4.865 4.740 -0.000 0.000 0.216 219 N C -0.185 175.317 175.510 -0.012 0.000 1.259 219 N CA -0.473 52.568 53.050 -0.015 0.000 0.902 219 N CB 0.709 39.184 38.487 -0.020 0.000 1.079 219 N HN 0.026 nan 8.380 nan 0.000 0.507 220 I N 1.951 122.513 120.570 -0.013 0.000 2.892 220 I HA -0.016 4.154 4.170 -0.000 0.000 0.287 220 I C 0.775 176.889 176.117 -0.003 0.000 1.205 220 I CA -0.077 61.217 61.300 -0.011 0.000 1.409 220 I CB 0.144 38.137 38.000 -0.012 0.000 1.367 220 I HN 0.065 nan 8.210 nan 0.000 0.597 221 L N 0.000 121.223 121.223 0.001 0.000 2.949 221 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 221 L CA 0.000 54.845 54.840 0.008 0.000 0.813 221 L CB 0.000 42.069 42.059 0.017 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502