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 2a8c_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 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 D N 0.564 120.977 120.400 0.023 0.000 1.865 2 D HA 0.078 4.718 4.640 -0.000 0.000 0.279 2 D C 0.650 176.974 176.300 0.040 0.000 1.015 2 D CA 1.658 55.676 54.000 0.031 0.000 0.925 2 D CB 0.159 40.973 40.800 0.024 0.000 1.252 2 D HN 0.640 nan 8.370 nan 0.000 0.480 3 K N -0.830 119.588 120.400 0.030 0.000 10.016 3 K HA -0.263 4.056 4.320 -0.000 0.000 0.490 3 K C 1.858 178.481 176.600 0.038 0.000 0.480 3 K CA 2.013 58.315 56.287 0.024 0.000 1.713 3 K CB -1.930 30.580 32.500 0.017 0.000 0.812 3 K HN 0.275 nan 8.250 nan 0.000 1.161 4 I N 1.853 122.459 120.570 0.060 0.000 2.127 4 I HA -0.230 3.940 4.170 -0.000 0.000 0.241 4 I C 2.344 178.587 176.117 0.211 0.000 1.075 4 I CA 1.717 63.081 61.300 0.107 0.000 1.334 4 I CB -1.119 36.972 38.000 0.152 0.000 1.040 4 I HN 0.276 nan 8.210 nan 0.000 0.405 5 K N 0.859 121.364 120.400 0.177 0.000 2.059 5 K HA -0.265 4.055 4.320 -0.000 0.000 0.212 5 K C 2.063 178.760 176.600 0.162 0.000 1.050 5 K CA 1.726 58.112 56.287 0.165 0.000 0.927 5 K CB -0.718 31.828 32.500 0.078 0.000 0.714 5 K HN 0.350 nan 8.250 nan 0.000 0.447 6 Q N 0.501 120.362 119.800 0.103 0.000 1.967 6 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 6 Q C 1.910 177.962 176.000 0.086 0.000 0.985 6 Q CA 1.443 57.293 55.803 0.078 0.000 0.839 6 Q CB -0.649 28.114 28.738 0.042 0.000 0.906 6 Q HN 0.180 nan 8.270 nan 0.000 0.423 7 L N -0.154 121.093 121.223 0.040 0.000 2.040 7 L HA -0.257 4.083 4.340 -0.000 0.000 0.228 7 L C 2.197 179.042 176.870 -0.041 0.000 1.092 7 L CA 2.154 56.965 54.840 -0.049 0.000 0.805 7 L CB -0.976 40.993 42.059 -0.149 0.000 0.905 7 L HN 0.386 nan 8.230 nan 0.000 0.443 8 F N -1.092 118.888 119.950 0.049 0.000 2.126 8 F HA -0.248 4.278 4.527 -0.000 0.000 0.299 8 F C 2.381 178.249 175.800 0.114 0.000 1.096 8 F CA 1.460 59.508 58.000 0.080 0.000 1.255 8 F CB -1.130 37.904 39.000 0.058 0.000 0.997 8 F HN 0.201 nan 8.300 nan 0.000 0.479 9 A N 0.702 123.683 122.820 0.268 0.000 1.859 9 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 9 A C 1.987 179.694 177.584 0.205 0.000 1.198 9 A CA 2.340 54.495 52.037 0.197 0.000 0.629 9 A CB -1.208 17.865 19.000 0.122 0.000 0.830 9 A HN 0.448 nan 8.150 nan 0.000 0.446 10 N N 0.572 119.356 118.700 0.141 0.000 2.091 10 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 10 N C 1.695 177.311 175.510 0.177 0.000 1.021 10 N CA 1.644 54.765 53.050 0.119 0.000 0.862 10 N CB -0.572 37.943 38.487 0.046 0.000 1.018 10 N HN 0.727 nan 8.380 nan 0.000 0.429 11 N N -0.335 118.469 118.700 0.174 0.000 2.058 11 N HA -0.224 4.515 4.740 -0.000 0.000 0.191 11 N C 1.706 177.414 175.510 0.331 0.000 1.037 11 N CA 1.058 54.251 53.050 0.238 0.000 0.848 11 N CB -0.294 38.289 38.487 0.161 0.000 1.021 11 N HN 0.281 nan 8.380 nan 0.000 0.422 12 Y N 1.568 121.989 120.300 0.201 0.000 2.207 12 Y HA -0.208 4.342 4.550 -0.000 0.000 0.287 12 Y C 3.081 179.061 175.900 0.133 0.000 1.156 12 Y CA 2.045 60.241 58.100 0.160 0.000 1.182 12 Y CB -0.656 37.882 38.460 0.130 0.000 0.979 12 Y HN 0.102 nan 8.280 nan 0.000 0.521 13 S N -0.654 115.218 115.700 0.287 0.000 2.351 13 S HA -0.297 4.173 4.470 -0.000 0.000 0.220 13 S C 1.874 176.561 174.600 0.145 0.000 1.035 13 S CA 1.752 60.068 58.200 0.194 0.000 1.031 13 S CB -0.989 62.321 63.200 0.184 0.000 0.928 13 S HN 0.713 nan 8.310 nan 0.000 0.433 14 W N 2.166 123.476 121.300 0.016 0.000 2.335 14 W HA -0.053 4.607 4.660 -0.000 0.000 0.311 14 W C 2.483 179.001 176.519 -0.002 0.000 1.213 14 W CA 1.932 59.273 57.345 -0.007 0.000 1.274 14 W CB -1.005 28.445 29.460 -0.015 0.000 1.148 14 W HN 0.372 nan 8.180 nan 0.000 0.498 15 A N -0.083 122.717 122.820 -0.032 0.000 1.908 15 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 15 A C 1.900 179.268 177.584 -0.360 0.000 1.181 15 A CA 2.252 54.115 52.037 -0.290 0.000 0.627 15 A CB -1.086 17.863 19.000 -0.085 0.000 0.818 15 A HN 0.482 nan 8.150 nan 0.000 0.445 16 Q N -0.291 119.319 119.800 -0.317 0.000 2.016 16 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 16 Q C 2.231 178.112 176.000 -0.199 0.000 0.978 16 Q CA 1.858 57.490 55.803 -0.286 0.000 0.833 16 Q CB -0.390 28.201 28.738 -0.245 0.000 0.895 16 Q HN 0.584 nan 8.270 nan 0.000 0.427 17 R N -0.716 119.690 120.500 -0.156 0.000 2.154 17 R HA -0.182 4.158 4.340 -0.000 0.000 0.248 17 R C 1.617 177.811 176.300 -0.176 0.000 1.155 17 R CA 1.752 57.777 56.100 -0.125 0.000 0.979 17 R CB -0.083 30.169 30.300 -0.080 0.000 0.869 17 R HN 0.357 nan 8.270 nan 0.000 0.452 18 M N 0.065 119.492 119.600 -0.289 0.000 2.287 18 M HA -0.043 4.437 4.480 -0.000 0.000 0.266 18 M C 2.025 178.239 176.300 -0.144 0.000 1.079 18 M CA 1.143 56.297 55.300 -0.244 0.000 1.146 18 M CB -0.711 31.682 32.600 -0.345 0.000 1.374 18 M HN 0.069 nan 8.290 nan 0.000 0.435 19 K N 1.444 121.730 120.400 -0.190 0.000 1.964 19 K HA -0.185 4.135 4.320 -0.000 0.000 0.218 19 K C 1.832 178.370 176.600 -0.104 0.000 1.043 19 K CA 1.994 58.182 56.287 -0.165 0.000 0.966 19 K CB -0.192 32.187 32.500 -0.201 0.000 0.739 19 K HN 0.424 nan 8.250 nan 0.000 0.443 20 E N 0.261 120.405 120.200 -0.094 0.000 2.265 20 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 20 E C 1.383 177.955 176.600 -0.047 0.000 0.996 20 E CA 0.953 57.316 56.400 -0.060 0.000 0.832 20 E CB -0.091 29.580 29.700 -0.048 0.000 0.756 20 E HN 0.354 nan 8.360 nan 0.000 0.491 21 E N 1.689 121.856 120.200 -0.055 0.000 2.403 21 E HA -0.036 4.314 4.350 -0.000 0.000 0.188 21 E C -0.696 175.887 176.600 -0.028 0.000 1.056 21 E CA -0.185 56.192 56.400 -0.039 0.000 0.892 21 E CB -0.364 29.308 29.700 -0.047 0.000 1.049 21 E HN 0.112 nan 8.360 nan 0.000 0.465 22 N N 1.095 119.777 118.700 -0.030 0.000 2.664 22 N HA -0.220 4.520 4.740 -0.000 0.000 0.296 22 N C -1.273 174.245 175.510 0.013 0.000 1.153 22 N CA 0.874 53.916 53.050 -0.012 0.000 0.765 22 N CB -0.690 37.792 38.487 -0.008 0.000 0.962 22 N HN 0.031 nan 8.380 nan 0.000 0.564 23 S N -0.037 115.685 115.700 0.038 0.000 2.475 23 S HA 0.525 4.995 4.470 -0.000 0.000 0.298 23 S C 1.170 175.859 174.600 0.148 0.000 1.119 23 S CA -0.288 57.961 58.200 0.081 0.000 1.085 23 S CB 0.815 64.059 63.200 0.072 0.000 1.028 23 S HN 0.474 nan 8.310 nan 0.000 0.489 24 T N 2.548 117.181 114.554 0.130 0.000 3.219 24 T HA 0.035 4.385 4.350 -0.000 0.000 0.249 24 T C 1.309 176.101 174.700 0.154 0.000 1.099 24 T CA 0.061 62.238 62.100 0.129 0.000 0.988 24 T CB -0.542 68.373 68.868 0.079 0.000 0.999 24 T HN 0.696 nan 8.240 nan 0.000 0.550 25 Y N 2.193 122.517 120.300 0.039 0.000 2.040 25 Y HA -0.215 4.335 4.550 -0.000 0.000 0.275 25 Y C 1.481 177.312 175.900 -0.115 0.000 1.171 25 Y CA 1.390 59.436 58.100 -0.091 0.000 1.123 25 Y CB -0.679 37.618 38.460 -0.272 0.000 0.963 25 Y HN 0.294 nan 8.280 nan 0.000 0.493 26 F N 0.150 120.090 119.950 -0.016 0.000 2.163 26 F HA -0.056 4.471 4.527 -0.000 0.000 0.297 26 F C 2.547 178.304 175.800 -0.071 0.000 1.094 26 F CA 1.681 59.629 58.000 -0.087 0.000 1.290 26 F CB -0.825 38.183 39.000 0.013 0.000 1.017 26 F HN -0.080 nan 8.300 nan 0.000 0.483 27 K N 0.383 120.889 120.400 0.177 0.000 2.063 27 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 27 K C 2.275 178.894 176.600 0.032 0.000 1.048 27 K CA 1.505 57.844 56.287 0.086 0.000 0.928 27 K CB -0.146 32.401 32.500 0.077 0.000 0.713 27 K HN 0.107 nan 8.250 nan 0.000 0.442 28 E N 1.030 121.237 120.200 0.012 0.000 2.152 28 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 28 E C 2.009 178.613 176.600 0.007 0.000 0.983 28 E CA 0.519 56.921 56.400 0.005 0.000 0.818 28 E CB -0.087 29.629 29.700 0.026 0.000 0.758 28 E HN 0.379 nan 8.360 nan 0.000 0.467 29 L N 0.606 121.777 121.223 -0.086 0.000 2.012 29 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 29 L C 2.457 179.336 176.870 0.014 0.000 1.073 29 L CA 1.665 56.454 54.840 -0.085 0.000 0.748 29 L CB -0.520 41.399 42.059 -0.234 0.000 0.891 29 L HN 0.140 nan 8.230 nan 0.000 0.431 30 A N -0.560 122.265 122.820 0.008 0.000 2.032 30 A HA -0.266 4.054 4.320 -0.000 0.000 0.221 30 A C 1.778 179.351 177.584 -0.019 0.000 1.165 30 A CA 2.001 54.046 52.037 0.014 0.000 0.645 30 A CB -0.579 18.434 19.000 0.021 0.000 0.807 30 A HN 0.549 nan 8.150 nan 0.000 0.453 31 D N -0.714 119.645 120.400 -0.069 0.000 2.219 31 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 31 D C 0.182 176.316 176.300 -0.276 0.000 0.970 31 D CA 0.844 54.730 54.000 -0.189 0.000 0.851 31 D CB -0.260 40.368 40.800 -0.286 0.000 0.943 31 D HN 0.571 nan 8.370 nan 0.000 0.488 32 H N 1.432 120.510 119.070 0.013 0.000 2.508 32 H HA 0.126 4.682 4.556 -0.000 0.000 0.224 32 H C 0.876 176.205 175.328 0.002 0.000 1.723 32 H CA -0.063 56.002 56.048 0.027 0.000 1.251 32 H CB 0.668 30.454 29.762 0.040 0.000 1.627 32 H HN 0.122 nan 8.280 nan 0.000 0.543 33 Q N 0.028 119.858 119.800 0.050 0.000 2.245 33 Q HA 0.019 4.359 4.340 -0.000 0.000 0.201 33 Q C 0.428 176.426 176.000 -0.004 0.000 0.955 33 Q CA 0.776 56.596 55.803 0.028 0.000 0.870 33 Q CB 0.115 28.857 28.738 0.007 0.000 0.945 33 Q HN 0.074 nan 8.270 nan 0.000 0.461 34 T N 2.985 117.506 114.554 -0.054 0.000 2.791 34 T HA 0.469 4.819 4.350 -0.000 0.000 0.288 34 T C -2.617 171.888 174.700 -0.324 0.000 0.999 34 T CA -1.713 60.285 62.100 -0.171 0.000 0.952 34 T CB 1.580 70.326 68.868 -0.203 0.000 0.938 34 T HN -0.020 nan 8.240 nan 0.000 0.444 35 P HA 0.255 nan 4.420 nan 0.000 0.269 35 P C -0.020 177.036 177.300 -0.407 0.000 1.215 35 P CA -0.247 62.750 63.100 -0.172 0.000 0.780 35 P CB 0.585 32.323 31.700 0.063 0.000 0.898 36 H N -1.241 117.823 119.070 -0.010 0.000 2.893 36 H HA 0.288 4.844 4.556 -0.000 0.000 0.270 36 H C -0.599 174.491 175.328 -0.397 0.000 1.095 36 H CA 0.171 56.078 56.048 -0.235 0.000 1.186 36 H CB 0.052 29.598 29.762 -0.360 0.000 1.562 36 H HN 0.360 nan 8.280 nan 0.000 0.536 37 Y N 0.562 121.020 120.300 0.264 0.000 2.457 37 Y HA 0.322 4.872 4.550 -0.000 0.000 0.343 37 Y C -1.028 175.052 175.900 0.301 0.000 0.994 37 Y CA -1.411 56.868 58.100 0.297 0.000 1.031 37 Y CB 1.904 40.553 38.460 0.314 0.000 1.246 37 Y HN -0.086 nan 8.280 nan 0.000 0.449 38 L N 4.352 125.831 121.223 0.426 0.000 2.276 38 L HA 0.423 4.763 4.340 -0.000 0.000 0.286 38 L C -1.361 175.723 176.870 0.358 0.000 1.024 38 L CA -0.852 54.221 54.840 0.390 0.000 0.826 38 L CB 0.436 42.666 42.059 0.285 0.000 1.211 38 L HN 0.759 nan 8.230 nan 0.000 0.422 39 W N 8.274 129.671 121.300 0.162 0.000 2.314 39 W HA 0.434 5.094 4.660 0.000 0.000 0.310 39 W C -1.315 175.247 176.519 0.072 0.000 1.075 39 W CA -0.887 56.508 57.345 0.084 0.000 1.253 39 W CB 1.325 30.823 29.460 0.063 0.000 1.238 39 W HN 0.443 nan 8.180 nan 0.000 0.440 40 I N 7.119 127.612 120.570 -0.127 0.000 2.337 40 I HA 0.333 4.503 4.170 -0.000 0.000 0.285 40 I C 0.726 176.746 176.117 -0.161 0.000 1.041 40 I CA -0.120 61.164 61.300 -0.028 0.000 1.199 40 I CB 0.529 38.531 38.000 0.003 0.000 1.370 40 I HN 0.392 nan 8.210 nan 0.000 0.470 41 G N 4.144 112.972 108.800 0.047 0.000 3.013 41 G HA2 0.420 4.380 3.960 -0.000 0.000 0.278 41 G HA3 0.420 4.380 3.960 -0.000 0.000 0.278 41 G C -1.254 173.711 174.900 0.108 0.000 1.353 41 G CA -0.476 44.697 45.100 0.122 0.000 1.043 41 G HN 0.535 nan 8.290 nan 0.000 0.523 42 C N -0.277 119.114 119.300 0.152 0.000 2.539 42 C HA 0.514 4.974 4.460 -0.000 0.000 0.392 42 C C 2.162 177.188 174.990 0.060 0.000 1.269 42 C CA -0.111 58.982 59.018 0.124 0.000 2.250 42 C CB 0.702 28.589 27.740 0.245 0.000 2.584 42 C HN 0.658 nan 8.230 nan 0.000 0.589 43 S N 2.297 118.009 115.700 0.020 0.000 2.500 43 S HA -0.115 4.355 4.470 -0.000 0.000 0.239 43 S C 1.392 175.987 174.600 -0.008 0.000 0.989 43 S CA 1.146 59.332 58.200 -0.023 0.000 0.951 43 S CB -0.307 62.858 63.200 -0.059 0.000 0.759 43 S HN 0.821 nan 8.310 nan 0.000 0.523 44 D N 1.197 121.613 120.400 0.028 0.000 2.149 44 D HA -0.070 4.570 4.640 -0.000 0.000 0.198 44 D C 0.956 177.217 176.300 -0.065 0.000 0.990 44 D CA 0.817 54.821 54.000 0.006 0.000 0.839 44 D CB -0.351 40.495 40.800 0.077 0.000 0.948 44 D HN 0.299 nan 8.370 nan 0.000 0.460 45 S N 0.108 115.759 115.700 -0.082 0.000 3.447 45 S HA -0.239 4.231 4.470 -0.000 0.000 0.371 45 S C 1.230 175.786 174.600 -0.074 0.000 0.951 45 S CA 0.087 58.251 58.200 -0.061 0.000 1.269 45 S CB -0.481 62.690 63.200 -0.048 0.000 0.919 45 S HN 0.171 nan 8.310 nan 0.000 0.516 46 R N 0.564 121.000 120.500 -0.107 0.000 2.082 46 R HA 0.041 4.381 4.340 -0.000 0.000 0.228 46 R C 1.018 177.307 176.300 -0.018 0.000 1.140 46 R CA 1.702 57.781 56.100 -0.036 0.000 0.920 46 R CB -0.864 29.437 30.300 0.003 0.000 0.828 46 R HN 0.454 nan 8.270 nan 0.000 0.430 47 V N 4.171 124.085 119.914 -0.000 0.000 2.333 47 V HA 0.222 4.342 4.120 -0.000 0.000 0.274 47 V C -2.154 173.822 176.094 -0.196 0.000 1.028 47 V CA -1.955 60.248 62.300 -0.162 0.000 0.851 47 V CB 1.140 32.738 31.823 -0.375 0.000 1.000 47 V HN 0.130 nan 8.190 nan 0.000 0.456 48 P HA -0.006 nan 4.420 nan 0.000 0.266 48 P C 0.829 177.935 177.300 -0.323 0.000 1.186 48 P CA 0.410 63.382 63.100 -0.213 0.000 0.767 48 P CB 0.731 32.312 31.700 -0.198 0.000 0.820 49 A N 3.297 125.846 122.820 -0.452 0.000 1.877 49 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 49 A C 1.852 179.057 177.584 -0.631 0.000 1.186 49 A CA 1.725 53.251 52.037 -0.852 0.000 0.620 49 A CB -1.096 17.014 19.000 -1.483 0.000 0.822 49 A HN 0.550 nan 8.150 nan 0.000 0.443 50 E N -0.139 119.803 120.200 -0.431 0.000 2.130 50 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 50 E C 1.924 178.370 176.600 -0.257 0.000 0.998 50 E CA 1.693 57.916 56.400 -0.296 0.000 0.806 50 E CB -0.219 29.361 29.700 -0.200 0.000 0.738 50 E HN 0.718 nan 8.360 nan 0.000 0.459 51 K N -0.020 120.224 120.400 -0.261 0.000 2.305 51 K HA 0.052 4.372 4.320 -0.000 0.000 0.199 51 K C 1.716 178.165 176.600 -0.252 0.000 1.047 51 K CA 0.337 56.488 56.287 -0.227 0.000 0.976 51 K CB 0.121 32.495 32.500 -0.210 0.000 0.765 51 K HN 0.105 nan 8.250 nan 0.000 0.474 52 L N 0.119 121.158 121.223 -0.307 0.000 2.179 52 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 52 L C 2.067 178.808 176.870 -0.215 0.000 1.096 52 L CA 1.392 56.062 54.840 -0.283 0.000 0.779 52 L CB -0.051 41.838 42.059 -0.284 0.000 0.922 52 L HN 0.302 nan 8.230 nan 0.000 0.443 53 T N -5.508 108.902 114.554 -0.240 0.000 3.023 53 T HA 0.045 4.395 4.350 -0.000 0.000 0.253 53 T C 0.899 175.497 174.700 -0.171 0.000 1.038 53 T CA -0.042 61.946 62.100 -0.186 0.000 0.962 53 T CB -0.340 68.400 68.868 -0.213 0.000 1.018 53 T HN 0.361 nan 8.240 nan 0.000 0.521 54 N N 0.757 119.352 118.700 -0.175 0.000 2.716 54 N HA -0.144 4.596 4.740 -0.000 0.000 0.250 54 N C -0.675 174.767 175.510 -0.113 0.000 1.033 54 N CA -0.223 52.747 53.050 -0.133 0.000 0.727 54 N CB -1.163 37.257 38.487 -0.112 0.000 0.950 54 N HN 0.547 nan 8.380 nan 0.000 0.541 55 L N 0.800 121.941 121.223 -0.136 0.000 2.456 55 L HA 0.248 4.588 4.340 -0.000 0.000 0.257 55 L C 0.683 177.489 176.870 -0.105 0.000 1.162 55 L CA -0.588 54.186 54.840 -0.110 0.000 0.808 55 L CB 0.618 42.602 42.059 -0.125 0.000 1.136 55 L HN 0.215 nan 8.230 nan 0.000 0.466 56 E N 2.373 122.491 120.200 -0.136 0.000 2.392 56 E HA 0.107 4.457 4.350 -0.000 0.000 0.264 56 E C -2.253 174.213 176.600 -0.222 0.000 1.024 56 E CA -1.395 54.874 56.400 -0.218 0.000 0.903 56 E CB -0.257 29.153 29.700 -0.483 0.000 0.963 56 E HN 0.240 nan 8.360 nan 0.000 0.432 57 P HA -0.012 nan 4.420 nan 0.000 0.263 57 P C 0.551 177.785 177.300 -0.110 0.000 1.195 57 P CA 0.693 63.722 63.100 -0.119 0.000 0.762 57 P CB 0.818 32.407 31.700 -0.185 0.000 0.799 58 G N 3.497 112.275 108.800 -0.038 0.000 2.238 58 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 58 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 58 G C 0.954 175.897 174.900 0.072 0.000 0.996 58 G CA -0.275 44.849 45.100 0.039 0.000 0.632 58 G HN 0.469 nan 8.290 nan 0.000 0.503 59 E N 0.086 120.308 120.200 0.037 0.000 2.274 59 E HA 0.125 4.475 4.350 -0.000 0.000 0.194 59 E C 1.226 177.996 176.600 0.283 0.000 0.996 59 E CA 0.540 57.044 56.400 0.173 0.000 0.840 59 E CB 0.071 29.887 29.700 0.193 0.000 0.772 59 E HN 0.607 nan 8.360 nan 0.000 0.491 60 L N 0.487 121.833 121.223 0.205 0.000 2.325 60 L HA 0.329 4.669 4.340 -0.000 0.000 0.278 60 L C -0.401 176.653 176.870 0.306 0.000 1.023 60 L CA -0.833 54.163 54.840 0.260 0.000 0.811 60 L CB 1.061 43.184 42.059 0.107 0.000 1.249 60 L HN -0.157 nan 8.230 nan 0.000 0.431 61 F N 3.264 123.323 119.950 0.181 0.000 2.426 61 F HA 0.594 5.121 4.527 -0.000 0.000 0.348 61 F C -0.495 175.430 175.800 0.209 0.000 1.124 61 F CA -0.720 57.377 58.000 0.162 0.000 1.008 61 F CB 1.383 40.472 39.000 0.149 0.000 1.139 61 F HN -0.016 nan 8.300 nan 0.000 0.452 62 V N 5.399 125.231 119.914 -0.137 0.000 2.628 62 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 62 V C -1.198 174.873 176.094 -0.038 0.000 1.045 62 V CA -0.808 61.492 62.300 -0.000 0.000 0.905 62 V CB 1.743 33.584 31.823 0.029 0.000 0.997 62 V HN 0.745 nan 8.190 nan 0.000 0.436 63 H N 3.835 122.906 119.070 0.002 0.000 2.667 63 H HA 0.708 5.264 4.556 0.000 0.000 0.353 63 H C -0.706 174.659 175.328 0.062 0.000 1.072 63 H CA -0.657 55.386 56.048 -0.009 0.000 1.214 63 H CB 1.335 31.097 29.762 -0.000 0.000 1.600 63 H HN 0.606 nan 8.280 nan 0.000 0.527 64 R N 3.690 123.860 120.500 -0.550 0.000 2.575 64 R HA 0.352 4.692 4.340 -0.000 0.000 0.293 64 R C -0.964 175.050 176.300 -0.476 0.000 0.983 64 R CA -0.965 54.922 56.100 -0.356 0.000 0.887 64 R CB 1.414 31.636 30.300 -0.129 0.000 1.184 64 R HN 0.886 nan 8.270 nan 0.000 0.445 65 N N -0.927 117.612 118.700 -0.269 0.000 2.902 65 N HA 0.268 5.008 4.740 -0.000 0.000 0.268 65 N C -1.167 174.344 175.510 0.002 0.000 1.450 65 N CA -0.885 52.077 53.050 -0.146 0.000 0.819 65 N CB 0.887 39.395 38.487 0.035 0.000 1.540 65 N HN 0.090 nan 8.380 nan 0.000 0.545 66 V N 0.354 120.264 119.914 -0.007 0.000 2.421 66 V HA 0.450 4.570 4.120 -0.000 0.000 0.271 66 V C 0.923 177.209 176.094 0.319 0.000 1.031 66 V CA 0.567 62.934 62.300 0.111 0.000 1.032 66 V CB -0.636 31.186 31.823 -0.002 0.000 1.009 66 V HN 1.182 nan 8.190 nan 0.000 0.477 67 A N 5.346 128.278 122.820 0.187 0.000 3.061 67 A HA -0.176 4.144 4.320 -0.000 0.000 0.244 67 A C 0.858 178.517 177.584 0.125 0.000 1.357 67 A CA 0.541 52.660 52.037 0.137 0.000 0.889 67 A CB -2.196 16.886 19.000 0.137 0.000 1.092 67 A HN 1.865 nan 8.150 nan 0.000 0.694 68 N N -1.516 117.265 118.700 0.134 0.000 2.689 68 N HA -0.245 4.495 4.740 -0.000 0.000 0.263 68 N C -0.182 175.379 175.510 0.085 0.000 0.987 68 N CA 1.694 54.802 53.050 0.097 0.000 0.782 68 N CB -1.327 37.187 38.487 0.045 0.000 0.903 68 N HN 0.936 nan 8.380 nan 0.000 0.547 69 Q N -0.248 119.640 119.800 0.148 0.000 2.205 69 Q HA 0.606 4.946 4.340 -0.000 0.000 0.249 69 Q C -0.155 175.852 176.000 0.011 0.000 0.948 69 Q CA -0.807 55.009 55.803 0.022 0.000 0.895 69 Q CB 2.082 30.742 28.738 -0.131 0.000 1.249 69 Q HN 0.234 nan 8.270 nan 0.000 0.458 70 V N 3.427 123.274 119.914 -0.111 0.000 2.320 70 V HA 0.296 4.416 4.120 -0.000 0.000 0.268 70 V C -0.393 175.533 176.094 -0.280 0.000 1.021 70 V CA -0.296 61.929 62.300 -0.125 0.000 0.813 70 V CB 0.539 32.303 31.823 -0.099 0.000 1.054 70 V HN 0.640 nan 8.190 nan 0.000 0.444 71 I N 3.606 123.959 120.570 -0.362 0.000 2.474 71 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 71 I C 1.747 177.652 176.117 -0.352 0.000 1.048 71 I CA -0.444 60.513 61.300 -0.573 0.000 1.383 71 I CB 0.992 38.534 38.000 -0.764 0.000 1.412 71 I HN 0.597 nan 8.210 nan 0.000 0.531 72 H N 3.139 122.064 119.070 -0.242 0.000 2.394 72 H HA -0.139 4.417 4.556 0.000 0.000 0.297 72 H C 1.626 176.873 175.328 -0.136 0.000 1.113 72 H CA 2.068 58.017 56.048 -0.165 0.000 1.277 72 H CB -0.447 29.238 29.762 -0.127 0.000 1.370 72 H HN 0.662 nan 8.280 nan 0.000 0.506 73 T N -1.500 113.053 114.554 -0.001 0.000 3.215 73 T HA 0.081 4.431 4.350 -0.000 0.000 0.271 73 T C 0.156 174.869 174.700 0.022 0.000 1.012 73 T CA -0.401 61.703 62.100 0.007 0.000 0.899 73 T CB 0.004 68.902 68.868 0.049 0.000 1.089 73 T HN -0.009 nan 8.240 nan 0.000 0.552 74 D N 0.864 121.256 120.400 -0.013 0.000 2.352 74 D HA 0.219 4.859 4.640 -0.000 0.000 0.245 74 D C 0.571 176.913 176.300 0.070 0.000 1.224 74 D CA -1.083 52.967 54.000 0.083 0.000 0.879 74 D CB -0.034 40.828 40.800 0.104 0.000 1.057 74 D HN 0.164 nan 8.370 nan 0.000 0.491 75 F N 3.647 123.621 119.950 0.040 0.000 2.161 75 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 75 F C 2.114 177.914 175.800 0.000 0.000 1.089 75 F CA 1.142 59.152 58.000 0.017 0.000 1.282 75 F CB 0.005 39.018 39.000 0.021 0.000 1.010 75 F HN 0.442 nan 8.300 nan 0.000 0.485 76 N N 0.093 118.933 118.700 0.234 0.000 2.013 76 N HA -0.258 4.482 4.740 -0.000 0.000 0.195 76 N C 2.259 177.725 175.510 -0.074 0.000 1.051 76 N CA 1.912 55.034 53.050 0.120 0.000 0.851 76 N CB -1.100 37.476 38.487 0.148 0.000 1.044 76 N HN 0.430 nan 8.380 nan 0.000 0.422 77 C N 1.270 120.489 119.300 -0.135 0.000 2.429 77 C HA 0.033 4.493 4.460 -0.000 0.000 0.277 77 C C 2.931 177.798 174.990 -0.205 0.000 1.262 77 C CA 0.309 59.121 59.018 -0.343 0.000 1.733 77 C CB -1.398 26.265 27.740 -0.127 0.000 2.010 77 C HN 0.488 nan 8.230 nan 0.000 0.483 78 L N 0.411 121.543 121.223 -0.153 0.000 2.079 78 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 78 L C 2.770 179.550 176.870 -0.149 0.000 1.081 78 L CA 1.827 56.562 54.840 -0.175 0.000 0.752 78 L CB -1.077 40.828 42.059 -0.255 0.000 0.896 78 L HN 0.401 nan 8.230 nan 0.000 0.433 79 S N -0.316 115.311 115.700 -0.121 0.000 2.356 79 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 79 S C 2.064 176.696 174.600 0.053 0.000 1.032 79 S CA 1.106 59.294 58.200 -0.019 0.000 1.005 79 S CB -0.145 63.103 63.200 0.080 0.000 0.867 79 S HN 0.166 nan 8.310 nan 0.000 0.449 80 V N 1.428 121.351 119.914 0.016 0.000 2.332 80 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 80 V C 2.269 178.482 176.094 0.199 0.000 1.055 80 V CA 1.503 63.885 62.300 0.137 0.000 1.038 80 V CB -0.681 31.108 31.823 -0.055 0.000 0.651 80 V HN 0.334 nan 8.190 nan 0.000 0.450 81 V N -0.435 119.507 119.914 0.046 0.000 2.358 81 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 81 V C 2.465 178.561 176.094 0.003 0.000 1.047 81 V CA 2.038 64.348 62.300 0.016 0.000 1.035 81 V CB -0.611 31.173 31.823 -0.065 0.000 0.658 81 V HN 0.542 nan 8.190 nan 0.000 0.452 82 Q N -0.650 119.148 119.800 -0.002 0.000 2.079 82 Q HA -0.233 4.107 4.340 -0.000 0.000 0.200 82 Q C 2.235 178.261 176.000 0.044 0.000 0.974 82 Q CA 2.015 57.810 55.803 -0.014 0.000 0.840 82 Q CB -0.327 28.392 28.738 -0.032 0.000 0.898 82 Q HN 0.720 nan 8.270 nan 0.000 0.430 83 Y N 0.745 121.031 120.300 -0.022 0.000 2.114 83 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 83 Y C 2.197 178.035 175.900 -0.103 0.000 1.143 83 Y CA 1.965 60.047 58.100 -0.030 0.000 1.135 83 Y CB -0.680 37.808 38.460 0.046 0.000 0.980 83 Y HN 0.162 nan 8.280 nan 0.000 0.499 84 A N -0.792 122.001 122.820 -0.045 0.000 1.908 84 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 84 A C 2.339 179.797 177.584 -0.210 0.000 1.181 84 A CA 2.287 54.196 52.037 -0.212 0.000 0.627 84 A CB -1.255 17.785 19.000 0.067 0.000 0.818 84 A HN 0.355 nan 8.150 nan 0.000 0.445 85 V N 0.019 119.851 119.914 -0.138 0.000 2.379 85 V HA -0.106 4.014 4.120 -0.000 0.000 0.243 85 V C 1.880 177.882 176.094 -0.154 0.000 1.035 85 V CA 1.968 64.180 62.300 -0.147 0.000 1.035 85 V CB -0.585 31.149 31.823 -0.147 0.000 0.673 85 V HN 0.468 nan 8.190 nan 0.000 0.457 86 D N -0.423 119.894 120.400 -0.138 0.000 2.289 86 D HA -0.023 4.617 4.640 -0.000 0.000 0.207 86 D C 1.845 178.054 176.300 -0.152 0.000 0.966 86 D CA 0.869 54.797 54.000 -0.120 0.000 0.868 86 D CB 0.466 41.220 40.800 -0.078 0.000 0.943 86 D HN 0.337 nan 8.370 nan 0.000 0.514 87 V N 0.058 119.823 119.914 -0.248 0.000 2.908 87 V HA 0.082 4.202 4.120 -0.000 0.000 0.240 87 V C 2.043 177.892 176.094 -0.409 0.000 1.117 87 V CA 0.362 62.465 62.300 -0.329 0.000 1.133 87 V CB 0.358 31.907 31.823 -0.457 0.000 0.857 87 V HN 0.082 nan 8.190 nan 0.000 0.478 88 L N -0.338 120.571 121.223 -0.524 0.000 2.567 88 L HA 0.229 4.569 4.340 -0.000 0.000 0.225 88 L C 0.904 177.598 176.870 -0.292 0.000 1.119 88 L CA 0.042 54.604 54.840 -0.463 0.000 0.871 88 L CB -0.085 41.594 42.059 -0.634 0.000 1.036 88 L HN 0.207 nan 8.230 nan 0.000 0.459 89 K N 0.422 120.679 120.400 -0.238 0.000 3.088 89 K HA -0.180 4.140 4.320 -0.000 0.000 0.273 89 K C 0.169 176.685 176.600 -0.140 0.000 1.111 89 K CA 0.720 56.911 56.287 -0.160 0.000 0.803 89 K CB -2.238 30.190 32.500 -0.121 0.000 1.226 89 K HN 0.352 nan 8.250 nan 0.000 0.485 90 I N 1.042 121.516 120.570 -0.159 0.000 2.872 90 I HA -0.141 4.029 4.170 -0.000 0.000 0.291 90 I C 1.552 177.604 176.117 -0.108 0.000 1.216 90 I CA 0.888 62.122 61.300 -0.111 0.000 1.424 90 I CB 0.289 38.245 38.000 -0.072 0.000 1.351 90 I HN 0.160 nan 8.210 nan 0.000 0.592 91 E N 3.523 123.642 120.200 -0.136 0.000 2.526 91 E HA 0.156 4.506 4.350 -0.000 0.000 0.208 91 E C -0.665 175.692 176.600 -0.405 0.000 0.997 91 E CA 0.026 56.271 56.400 -0.259 0.000 0.961 91 E CB 0.520 30.032 29.700 -0.314 0.000 1.030 91 E HN 0.468 nan 8.360 nan 0.000 0.483 92 H N 0.281 119.395 119.070 0.074 0.000 2.744 92 H HA 0.411 4.967 4.556 0.000 0.000 0.339 92 H C -0.727 174.706 175.328 0.176 0.000 1.004 92 H CA -0.496 55.665 56.048 0.188 0.000 1.257 92 H CB 1.401 31.384 29.762 0.368 0.000 1.552 92 H HN -0.037 nan 8.280 nan 0.000 0.522 93 I N 5.017 125.699 120.570 0.187 0.000 2.418 93 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 93 I C -0.114 175.991 176.117 -0.020 0.000 1.008 93 I CA -0.464 60.885 61.300 0.082 0.000 1.104 93 I CB 1.697 39.686 38.000 -0.018 0.000 1.264 93 I HN 0.318 nan 8.210 nan 0.000 0.438 94 I N 7.146 127.646 120.570 -0.116 0.000 2.355 94 I HA 0.419 4.589 4.170 -0.000 0.000 0.288 94 I C -0.264 175.468 176.117 -0.641 0.000 0.999 94 I CA -0.451 60.546 61.300 -0.506 0.000 1.163 94 I CB 1.577 39.087 38.000 -0.816 0.000 1.316 94 I HN 0.382 nan 8.210 nan 0.000 0.454 95 I N 5.812 126.055 120.570 -0.547 0.000 2.331 95 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 95 I C -0.433 175.385 176.117 -0.499 0.000 0.998 95 I CA -0.288 60.758 61.300 -0.423 0.000 1.267 95 I CB 1.450 39.322 38.000 -0.214 0.000 1.386 95 I HN 0.584 nan 8.210 nan 0.000 0.476 96 C N 6.158 125.163 119.300 -0.491 0.000 2.346 96 C HA 0.795 5.255 4.460 -0.000 0.000 0.326 96 C C 0.607 175.603 174.990 0.010 0.000 1.224 96 C CA -0.219 58.646 59.018 -0.256 0.000 1.408 96 C CB -0.100 27.413 27.740 -0.379 0.000 2.089 96 C HN 0.943 nan 8.230 nan 0.000 0.456 97 G N 3.136 111.961 108.800 0.042 0.000 2.613 97 G HA2 0.783 4.743 3.960 -0.000 0.000 0.303 97 G HA3 0.783 4.743 3.960 -0.000 0.000 0.303 97 G C -1.104 173.779 174.900 -0.028 0.000 1.312 97 G CA -0.335 44.780 45.100 0.026 0.000 1.036 97 G HN 1.096 nan 8.290 nan 0.000 0.513 98 H N -3.283 115.615 119.070 -0.287 0.000 3.064 98 H HA 0.599 5.155 4.556 -0.000 0.000 0.352 98 H C -0.096 175.036 175.328 -0.326 0.000 1.260 98 H CA -0.500 55.208 56.048 -0.566 0.000 1.160 98 H CB 0.692 29.929 29.762 -0.875 0.000 1.879 98 H HN 0.693 nan 8.280 nan 0.000 0.544 99 T N -0.318 114.058 114.554 -0.295 0.000 2.813 99 T HA 0.138 4.488 4.350 -0.000 0.000 0.297 99 T C 0.611 175.202 174.700 -0.182 0.000 1.036 99 T CA 0.024 61.995 62.100 -0.216 0.000 1.044 99 T CB 0.330 69.151 68.868 -0.079 0.000 0.993 99 T HN 1.055 nan 8.240 nan 0.000 0.535 100 N N -0.719 117.883 118.700 -0.163 0.000 2.725 100 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 100 N C -0.505 174.912 175.510 -0.154 0.000 1.031 100 N CA 0.551 53.577 53.050 -0.040 0.000 0.720 100 N CB -1.729 36.822 38.487 0.107 0.000 0.930 100 N HN 0.944 nan 8.380 nan 0.000 0.543 101 C N 0.357 119.347 119.300 -0.517 0.000 2.373 101 C HA 0.700 5.160 4.460 -0.000 0.000 0.354 101 C C 2.254 177.071 174.990 -0.289 0.000 1.249 101 C CA 0.022 58.747 59.018 -0.489 0.000 1.784 101 C CB -0.498 26.799 27.740 -0.737 0.000 2.408 101 C HN 0.624 nan 8.230 nan 0.000 0.542 102 G N 4.451 113.256 108.800 0.009 0.000 2.469 102 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.220 102 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.220 102 G C 1.559 176.489 174.900 0.049 0.000 1.136 102 G CA 1.127 46.284 45.100 0.096 0.000 0.759 102 G HN 1.035 nan 8.290 nan 0.000 0.562 103 G N 0.916 109.727 108.800 0.017 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 1.654 176.551 174.900 -0.005 0.000 1.162 103 G CA 0.809 45.935 45.100 0.043 0.000 0.777 103 G HN 0.310 nan 8.290 nan 0.000 0.539 104 I N 0.929 121.423 120.570 -0.127 0.000 2.179 104 I HA -0.114 4.056 4.170 -0.000 0.000 0.242 104 I C 2.523 178.551 176.117 -0.149 0.000 1.088 104 I CA 1.125 62.311 61.300 -0.189 0.000 1.357 104 I CB -1.321 36.474 38.000 -0.341 0.000 1.051 104 I HN 0.190 nan 8.210 nan 0.000 0.409 105 H N 1.076 120.099 119.070 -0.079 0.000 2.290 105 H HA -0.068 4.488 4.556 -0.000 0.000 0.298 105 H C 2.305 177.612 175.328 -0.035 0.000 1.087 105 H CA 1.669 57.675 56.048 -0.071 0.000 1.291 105 H CB -0.584 29.151 29.762 -0.045 0.000 1.369 105 H HN 0.298 nan 8.280 nan 0.000 0.492 106 A N 1.200 124.099 122.820 0.132 0.000 1.917 106 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 106 A C 2.681 180.322 177.584 0.095 0.000 1.182 106 A CA 2.221 54.319 52.037 0.101 0.000 0.633 106 A CB -0.924 18.133 19.000 0.095 0.000 0.819 106 A HN 0.472 nan 8.150 nan 0.000 0.448 107 A N -1.015 121.854 122.820 0.081 0.000 2.015 107 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 107 A C 2.169 179.829 177.584 0.126 0.000 1.163 107 A CA 1.559 53.658 52.037 0.105 0.000 0.646 107 A CB -0.451 18.603 19.000 0.089 0.000 0.806 107 A HN 0.562 nan 8.150 nan 0.000 0.448 108 M N -0.374 119.237 119.600 0.018 0.000 2.334 108 M HA 0.146 4.626 4.480 -0.000 0.000 0.266 108 M C 1.343 177.727 176.300 0.141 0.000 1.082 108 M CA 0.414 55.674 55.300 -0.066 0.000 1.141 108 M CB -0.415 31.977 32.600 -0.348 0.000 1.380 108 M HN 0.362 nan 8.290 nan 0.000 0.440 109 A N 0.979 123.863 122.820 0.106 0.000 2.507 109 A HA -0.079 4.241 4.320 -0.000 0.000 0.235 109 A C 0.705 178.375 177.584 0.143 0.000 1.070 109 A CA 0.214 52.316 52.037 0.110 0.000 0.768 109 A CB 0.042 19.089 19.000 0.078 0.000 1.011 109 A HN 0.367 nan 8.150 nan 0.000 0.502 110 D N 0.303 120.776 120.400 0.122 0.000 2.368 110 D HA 0.082 4.722 4.640 -0.000 0.000 0.218 110 D C -0.068 176.279 176.300 0.077 0.000 1.112 110 D CA 0.164 54.230 54.000 0.111 0.000 0.834 110 D CB 0.058 40.919 40.800 0.100 0.000 0.953 110 D HN 0.529 nan 8.370 nan 0.000 0.505 111 K N 0.810 121.252 120.400 0.071 0.000 2.202 111 K HA 0.088 4.408 4.320 -0.000 0.000 0.264 111 K C -0.127 176.506 176.600 0.055 0.000 1.010 111 K CA -0.425 55.894 56.287 0.054 0.000 0.940 111 K CB 0.823 33.352 32.500 0.047 0.000 0.983 111 K HN -0.107 nan 8.250 nan 0.000 0.475 112 D N 2.532 122.958 120.400 0.044 0.000 2.380 112 D HA 0.097 4.737 4.640 -0.000 0.000 0.230 112 D C 0.215 176.539 176.300 0.041 0.000 1.154 112 D CA -0.185 53.840 54.000 0.042 0.000 0.859 112 D CB 0.421 41.241 40.800 0.034 0.000 1.045 112 D HN 0.385 nan 8.370 nan 0.000 0.495 113 L N 3.151 124.403 121.223 0.048 0.000 2.585 113 L HA 0.408 4.748 4.340 -0.000 0.000 0.226 113 L C 1.475 178.369 176.870 0.040 0.000 1.113 113 L CA 0.150 55.016 54.840 0.044 0.000 0.876 113 L CB -0.594 41.496 42.059 0.053 0.000 1.072 113 L HN 0.721 nan 8.230 nan 0.000 0.468 114 G N 0.531 109.356 108.800 0.042 0.000 2.445 114 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.212 114 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.212 114 G C 0.190 175.120 174.900 0.050 0.000 1.217 114 G CA -0.061 45.062 45.100 0.039 0.000 1.002 114 G HN -0.036 nan 8.290 nan 0.000 0.574 115 L N 0.348 121.599 121.223 0.046 0.000 2.021 115 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 115 L C 2.753 179.679 176.870 0.093 0.000 1.074 115 L CA 3.254 58.130 54.840 0.060 0.000 0.760 115 L CB -0.652 41.432 42.059 0.041 0.000 0.889 115 L HN 0.874 nan 8.230 nan 0.000 0.433 116 I N -0.112 120.505 120.570 0.079 0.000 2.315 116 I HA -0.324 3.846 4.170 -0.000 0.000 0.251 116 I C 1.997 178.222 176.117 0.180 0.000 1.125 116 I CA 1.474 62.844 61.300 0.117 0.000 1.392 116 I CB -0.588 37.453 38.000 0.068 0.000 1.065 116 I HN 0.394 nan 8.210 nan 0.000 0.424 117 N N 1.051 119.827 118.700 0.128 0.000 2.205 117 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 117 N C 1.535 177.117 175.510 0.120 0.000 1.015 117 N CA 1.373 54.493 53.050 0.118 0.000 0.862 117 N CB -0.420 38.115 38.487 0.081 0.000 0.986 117 N HN 0.485 nan 8.380 nan 0.000 0.429 118 N N -0.389 118.390 118.700 0.132 0.000 2.142 118 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 118 N C 1.542 177.146 175.510 0.157 0.000 1.023 118 N CA 0.652 53.766 53.050 0.107 0.000 0.852 118 N CB -0.427 38.130 38.487 0.116 0.000 0.998 118 N HN 0.470 nan 8.380 nan 0.000 0.424 119 W N 2.276 123.619 121.300 0.071 0.000 2.363 119 W HA -0.028 4.632 4.660 -0.000 0.000 0.296 119 W C 1.306 177.914 176.519 0.147 0.000 1.212 119 W CA 0.675 58.100 57.345 0.133 0.000 1.260 119 W CB -0.129 29.388 29.460 0.095 0.000 1.131 119 W HN 0.012 nan 8.180 nan 0.000 0.530 120 L N 0.646 122.028 121.223 0.264 0.000 2.552 120 L HA -0.128 4.212 4.340 -0.000 0.000 0.227 120 L C 2.329 179.236 176.870 0.061 0.000 1.146 120 L CA 0.039 54.976 54.840 0.161 0.000 0.858 120 L CB -0.655 41.518 42.059 0.189 0.000 0.969 120 L HN -0.072 nan 8.230 nan 0.000 0.451 121 L N -0.749 120.461 121.223 -0.022 0.000 2.191 121 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 121 L C 2.635 179.403 176.870 -0.170 0.000 1.103 121 L CA 0.872 55.648 54.840 -0.106 0.000 0.769 121 L CB -0.644 41.301 42.059 -0.189 0.000 0.908 121 L HN 0.430 nan 8.230 nan 0.000 0.438 122 H N -0.421 118.597 119.070 -0.086 0.000 2.389 122 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 122 H C 2.326 177.634 175.328 -0.033 0.000 1.081 122 H CA 1.145 57.127 56.048 -0.110 0.000 1.345 122 H CB 0.261 29.872 29.762 -0.251 0.000 1.393 122 H HN 0.241 nan 8.280 nan 0.000 0.520 123 I N 1.110 121.736 120.570 0.093 0.000 2.142 123 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 123 I C 2.426 178.660 176.117 0.194 0.000 1.078 123 I CA 1.084 62.451 61.300 0.112 0.000 1.343 123 I CB -0.814 37.237 38.000 0.085 0.000 1.046 123 I HN 0.173 nan 8.210 nan 0.000 0.405 124 R N 0.626 121.252 120.500 0.210 0.000 2.159 124 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 124 R C 1.728 178.182 176.300 0.257 0.000 1.131 124 R CA 1.244 57.539 56.100 0.325 0.000 0.982 124 R CB -0.266 30.183 30.300 0.248 0.000 0.868 124 R HN 0.424 nan 8.270 nan 0.000 0.453 125 D N 0.541 121.027 120.400 0.143 0.000 2.219 125 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 125 D C 1.820 178.255 176.300 0.224 0.000 0.970 125 D CA 0.969 55.036 54.000 0.112 0.000 0.851 125 D CB 0.045 40.865 40.800 0.034 0.000 0.943 125 D HN 0.264 nan 8.370 nan 0.000 0.488 126 I N -0.253 120.468 120.570 0.251 0.000 2.333 126 I HA -0.173 3.997 4.170 -0.000 0.000 0.246 126 I C 2.323 178.692 176.117 0.420 0.000 1.106 126 I CA 0.289 61.773 61.300 0.306 0.000 1.411 126 I CB -0.082 38.076 38.000 0.263 0.000 1.082 126 I HN 0.085 nan 8.210 nan 0.000 0.420 127 W N 1.985 123.392 121.300 0.179 0.000 2.321 127 W HA -0.317 4.343 4.660 0.000 0.000 0.306 127 W C 2.339 178.959 176.519 0.169 0.000 1.217 127 W CA 1.402 58.842 57.345 0.159 0.000 1.257 127 W CB -0.985 28.549 29.460 0.124 0.000 1.145 127 W HN 0.191 nan 8.180 nan 0.000 0.509 128 F N 1.809 121.834 119.950 0.124 0.000 2.113 128 F HA -0.110 4.417 4.527 0.000 0.000 0.297 128 F C 2.581 178.369 175.800 -0.020 0.000 1.103 128 F CA 2.745 60.707 58.000 -0.063 0.000 1.248 128 F CB -0.861 38.081 39.000 -0.096 0.000 0.999 128 F HN -0.145 nan 8.300 nan 0.000 0.475 129 K N -0.814 119.733 120.400 0.246 0.000 2.160 129 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 129 K C 0.598 176.990 176.600 -0.346 0.000 1.047 129 K CA 1.691 57.957 56.287 -0.033 0.000 0.930 129 K CB -0.307 32.135 32.500 -0.097 0.000 0.720 129 K HN 0.416 nan 8.250 nan 0.000 0.450 130 H N -1.383 117.745 119.070 0.096 0.000 2.481 130 H HA 0.140 4.696 4.556 0.000 0.000 0.273 130 H C 1.207 176.583 175.328 0.079 0.000 1.145 130 H CA 0.238 56.334 56.048 0.079 0.000 0.964 130 H CB 0.872 30.698 29.762 0.105 0.000 1.722 130 H HN 0.348 nan 8.280 nan 0.000 0.573 131 G N 0.140 108.941 108.800 0.001 0.000 2.459 131 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 131 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 131 G C 1.439 176.386 174.900 0.077 0.000 1.183 131 G CA 0.877 45.952 45.100 -0.041 0.000 0.776 131 G HN 0.520 nan 8.290 nan 0.000 0.552 132 H N -0.070 118.957 119.070 -0.072 0.000 2.252 132 H HA -0.119 4.437 4.556 -0.000 0.000 0.292 132 H C 2.571 177.910 175.328 0.017 0.000 1.082 132 H CA 1.415 57.442 56.048 -0.034 0.000 1.229 132 H CB -0.136 29.601 29.762 -0.042 0.000 1.353 132 H HN 0.266 nan 8.280 nan 0.000 0.488 133 L N 0.545 121.818 121.223 0.083 0.000 1.978 133 L HA -0.256 4.084 4.340 -0.000 0.000 0.218 133 L C 2.525 179.423 176.870 0.047 0.000 1.075 133 L CA 1.628 56.467 54.840 -0.002 0.000 0.767 133 L CB -0.403 41.676 42.059 0.034 0.000 0.890 133 L HN 0.362 nan 8.230 nan 0.000 0.434 134 L N -0.232 121.066 121.223 0.124 0.000 2.187 134 L HA -0.167 4.173 4.340 -0.000 0.000 0.213 134 L C 2.473 179.432 176.870 0.148 0.000 1.100 134 L CA 1.105 56.032 54.840 0.146 0.000 0.765 134 L CB -0.925 41.295 42.059 0.269 0.000 0.904 134 L HN 0.465 nan 8.230 nan 0.000 0.437 135 G N 0.299 109.188 108.800 0.148 0.000 2.509 135 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 135 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 135 G C 1.398 176.351 174.900 0.088 0.000 1.124 135 G CA 0.496 45.672 45.100 0.128 0.000 0.776 135 G HN 0.542 nan 8.290 nan 0.000 0.547 136 K N -0.528 119.906 120.400 0.056 0.000 2.372 136 K HA 0.388 4.708 4.320 -0.000 0.000 0.200 136 K C -0.161 176.447 176.600 0.014 0.000 1.022 136 K CA -0.510 55.792 56.287 0.025 0.000 1.125 136 K CB 0.274 32.765 32.500 -0.015 0.000 0.855 136 K HN 0.083 nan 8.250 nan 0.000 0.524 137 L N 1.274 122.512 121.223 0.024 0.000 2.375 137 L HA 0.250 4.590 4.340 -0.000 0.000 0.268 137 L C 0.295 177.177 176.870 0.020 0.000 1.058 137 L CA -0.490 54.358 54.840 0.013 0.000 0.803 137 L CB 1.683 43.746 42.059 0.006 0.000 1.212 137 L HN 0.044 nan 8.230 nan 0.000 0.451 138 S N 1.464 117.171 115.700 0.010 0.000 2.549 138 S HA 0.203 4.673 4.470 -0.000 0.000 0.279 138 S C -1.613 172.995 174.600 0.014 0.000 1.321 138 S CA -0.942 57.265 58.200 0.013 0.000 1.054 138 S CB 0.677 63.880 63.200 0.006 0.000 0.899 138 S HN 0.438 nan 8.310 nan 0.000 0.497 139 P HA -0.222 nan 4.420 nan 0.000 0.219 139 P C 1.161 178.465 177.300 0.008 0.000 1.161 139 P CA 1.453 64.566 63.100 0.023 0.000 0.909 139 P CB -0.039 31.677 31.700 0.027 0.000 0.793 140 E N -0.868 119.334 120.200 0.005 0.000 2.505 140 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 140 E C 0.866 177.466 176.600 -0.000 0.000 1.111 140 E CA 0.985 57.386 56.400 0.001 0.000 0.887 140 E CB -0.475 29.225 29.700 0.000 0.000 0.913 140 E HN 0.202 nan 8.360 nan 0.000 0.517 141 K N 0.252 120.648 120.400 -0.006 0.000 2.491 141 K HA 0.251 4.571 4.320 -0.000 0.000 0.211 141 K C 1.741 178.322 176.600 -0.032 0.000 1.210 141 K CA -0.139 56.139 56.287 -0.016 0.000 1.003 141 K CB 0.485 32.977 32.500 -0.013 0.000 1.009 141 K HN 0.066 nan 8.250 nan 0.000 0.577 142 R N 0.874 121.353 120.500 -0.036 0.000 2.092 142 R HA 0.017 4.357 4.340 -0.000 0.000 0.231 142 R C 2.204 178.426 176.300 -0.131 0.000 1.119 142 R CA 1.379 57.437 56.100 -0.070 0.000 0.970 142 R CB -0.250 30.013 30.300 -0.062 0.000 0.864 142 R HN 0.086 nan 8.270 nan 0.000 0.440 143 A N 1.531 124.283 122.820 -0.113 0.000 1.883 143 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 143 A C 1.486 178.966 177.584 -0.174 0.000 1.186 143 A CA 1.978 53.923 52.037 -0.153 0.000 0.624 143 A CB -0.421 18.559 19.000 -0.034 0.000 0.822 143 A HN 0.161 nan 8.150 nan 0.000 0.444 144 D N -1.317 119.011 120.400 -0.119 0.000 2.178 144 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 144 D C 1.794 178.030 176.300 -0.108 0.000 0.974 144 D CA 1.474 55.403 54.000 -0.118 0.000 0.841 144 D CB -0.283 40.472 40.800 -0.075 0.000 0.953 144 D HN 0.424 nan 8.370 nan 0.000 0.478 145 M N 0.207 119.749 119.600 -0.096 0.000 2.132 145 M HA -0.041 4.439 4.480 -0.000 0.000 0.263 145 M C 1.704 177.941 176.300 -0.105 0.000 1.065 145 M CA 1.038 56.285 55.300 -0.087 0.000 1.122 145 M CB -0.356 32.203 32.600 -0.068 0.000 1.365 145 M HN 0.053 nan 8.290 nan 0.000 0.411 146 L N -0.382 120.762 121.223 -0.132 0.000 2.093 146 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 146 L C 1.957 178.754 176.870 -0.123 0.000 1.085 146 L CA 2.079 56.838 54.840 -0.135 0.000 0.755 146 L CB -1.236 40.687 42.059 -0.228 0.000 0.904 146 L HN 0.385 nan 8.230 nan 0.000 0.435 147 T N -0.383 114.079 114.554 -0.154 0.000 2.746 147 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 147 T C 1.880 176.518 174.700 -0.103 0.000 1.039 147 T CA 1.848 63.853 62.100 -0.158 0.000 1.142 147 T CB -0.121 68.617 68.868 -0.217 0.000 0.866 147 T HN 0.365 nan 8.240 nan 0.000 0.444 148 K N 0.489 120.836 120.400 -0.088 0.000 2.057 148 K HA 0.113 4.433 4.320 -0.000 0.000 0.206 148 K C 2.208 178.779 176.600 -0.049 0.000 1.050 148 K CA 0.983 57.238 56.287 -0.053 0.000 0.935 148 K CB -0.232 32.238 32.500 -0.050 0.000 0.715 148 K HN 0.315 nan 8.250 nan 0.000 0.439 149 I N 1.488 122.010 120.570 -0.080 0.000 2.394 149 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 149 I C 2.189 178.298 176.117 -0.013 0.000 1.136 149 I CA 0.821 62.059 61.300 -0.104 0.000 1.425 149 I CB -0.332 37.550 38.000 -0.198 0.000 1.079 149 I HN 0.214 nan 8.210 nan 0.000 0.425 150 N N 1.082 119.777 118.700 -0.008 0.000 2.058 150 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 150 N C 1.818 177.341 175.510 0.023 0.000 1.037 150 N CA 1.510 54.571 53.050 0.017 0.000 0.848 150 N CB -0.277 38.200 38.487 -0.018 0.000 1.021 150 N HN 0.050 nan 8.380 nan 0.000 0.422 151 V N 0.808 120.725 119.914 0.006 0.000 2.282 151 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 151 V C 2.393 178.519 176.094 0.053 0.000 1.057 151 V CA 2.045 64.353 62.300 0.013 0.000 1.032 151 V CB -1.228 30.603 31.823 0.013 0.000 0.645 151 V HN 0.526 nan 8.190 nan 0.000 0.447 152 A N -0.745 122.123 122.820 0.081 0.000 1.902 152 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 152 A C 2.181 179.899 177.584 0.224 0.000 1.181 152 A CA 1.702 53.835 52.037 0.159 0.000 0.623 152 A CB -0.416 18.668 19.000 0.141 0.000 0.818 152 A HN 0.541 nan 8.150 nan 0.000 0.443 153 E N -0.177 120.140 120.200 0.195 0.000 2.106 153 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 153 E C 2.176 178.840 176.600 0.108 0.000 0.984 153 E CA 0.993 57.509 56.400 0.193 0.000 0.806 153 E CB -0.282 29.534 29.700 0.194 0.000 0.750 153 E HN 0.609 nan 8.360 nan 0.000 0.458 154 Q N 0.232 120.065 119.800 0.055 0.000 2.123 154 Q HA -0.036 4.304 4.340 -0.000 0.000 0.199 154 Q C 2.450 178.454 176.000 0.006 0.000 0.966 154 Q CA 0.580 56.381 55.803 -0.004 0.000 0.845 154 Q CB -0.530 28.193 28.738 -0.026 0.000 0.907 154 Q HN 0.161 nan 8.270 nan 0.000 0.439 155 V N 0.473 120.415 119.914 0.046 0.000 2.358 155 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 155 V C 2.069 178.224 176.094 0.102 0.000 1.047 155 V CA 1.534 63.866 62.300 0.053 0.000 1.035 155 V CB -0.721 31.153 31.823 0.086 0.000 0.658 155 V HN 0.238 nan 8.190 nan 0.000 0.452 156 Y N 1.948 122.213 120.300 -0.057 0.000 2.165 156 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 156 Y C 2.488 178.332 175.900 -0.093 0.000 1.155 156 Y CA 1.664 59.671 58.100 -0.155 0.000 1.164 156 Y CB -0.437 37.733 38.460 -0.482 0.000 0.978 156 Y HN 0.326 nan 8.280 nan 0.000 0.513 157 N N 0.056 118.723 118.700 -0.054 0.000 2.142 157 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 157 N C 1.936 177.391 175.510 -0.091 0.000 1.023 157 N CA 1.303 54.307 53.050 -0.077 0.000 0.852 157 N CB -0.807 37.617 38.487 -0.105 0.000 0.998 157 N HN 0.391 nan 8.380 nan 0.000 0.424 158 L N 1.150 122.321 121.223 -0.087 0.000 2.012 158 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 158 L C 1.980 178.754 176.870 -0.160 0.000 1.073 158 L CA 1.828 56.600 54.840 -0.114 0.000 0.748 158 L CB -1.122 40.877 42.059 -0.100 0.000 0.891 158 L HN 0.162 nan 8.230 nan 0.000 0.431 159 G N -1.283 107.449 108.800 -0.113 0.000 2.559 159 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 159 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 159 G C 1.597 176.440 174.900 -0.095 0.000 1.126 159 G CA 0.472 45.524 45.100 -0.080 0.000 0.778 159 G HN 0.437 nan 8.290 nan 0.000 0.543 160 R N 0.183 120.574 120.500 -0.180 0.000 2.362 160 R HA 0.124 4.464 4.340 -0.000 0.000 0.227 160 R C 0.943 177.143 176.300 -0.167 0.000 0.905 160 R CA 0.338 56.318 56.100 -0.200 0.000 1.067 160 R CB 0.219 30.320 30.300 -0.331 0.000 1.078 160 R HN 0.343 nan 8.270 nan 0.000 0.516 161 T N -1.119 113.338 114.554 -0.162 0.000 2.900 161 T HA -0.018 4.332 4.350 -0.000 0.000 0.307 161 T C 1.547 176.153 174.700 -0.156 0.000 1.065 161 T CA -0.048 61.961 62.100 -0.151 0.000 1.105 161 T CB 1.586 70.360 68.868 -0.156 0.000 0.979 161 T HN 0.143 nan 8.240 nan 0.000 0.544 162 S N 2.412 118.031 115.700 -0.135 0.000 2.383 162 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 162 S C 1.931 176.451 174.600 -0.134 0.000 1.030 162 S CA 0.994 59.125 58.200 -0.116 0.000 1.002 162 S CB -0.942 62.199 63.200 -0.100 0.000 0.829 162 S HN 0.717 nan 8.310 nan 0.000 0.467 163 I N 1.424 121.901 120.570 -0.155 0.000 2.099 163 I HA -0.167 4.003 4.170 -0.000 0.000 0.239 163 I C 2.541 178.513 176.117 -0.240 0.000 1.066 163 I CA 1.366 62.564 61.300 -0.171 0.000 1.324 163 I CB -0.574 37.328 38.000 -0.164 0.000 1.037 163 I HN 0.203 nan 8.210 nan 0.000 0.401 164 V N 0.669 120.386 119.914 -0.329 0.000 2.358 164 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 164 V C 2.412 178.132 176.094 -0.623 0.000 1.047 164 V CA 1.718 63.668 62.300 -0.583 0.000 1.035 164 V CB -0.685 30.708 31.823 -0.716 0.000 0.658 164 V HN 0.369 nan 8.190 nan 0.000 0.452 165 K N 0.801 121.013 120.400 -0.313 0.000 2.097 165 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 165 K C 2.408 179.016 176.600 0.014 0.000 1.049 165 K CA 1.764 58.032 56.287 -0.032 0.000 0.933 165 K CB -0.346 32.168 32.500 0.023 0.000 0.717 165 K HN 0.638 nan 8.250 nan 0.000 0.442 166 S N 0.791 116.454 115.700 -0.062 0.000 2.406 166 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 166 S C 2.272 176.856 174.600 -0.028 0.000 1.020 166 S CA 0.726 58.909 58.200 -0.028 0.000 0.965 166 S CB -0.039 63.133 63.200 -0.048 0.000 0.798 166 S HN 0.262 nan 8.310 nan 0.000 0.488 167 A N 1.106 123.863 122.820 -0.105 0.000 1.933 167 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 167 A C 1.991 179.593 177.584 0.030 0.000 1.175 167 A CA 1.188 53.165 52.037 -0.100 0.000 0.628 167 A CB -1.030 17.835 19.000 -0.224 0.000 0.814 167 A HN 0.727 nan 8.150 nan 0.000 0.444 168 W N 0.573 121.848 121.300 -0.042 0.000 2.409 168 W HA -0.018 4.642 4.660 -0.000 0.000 0.299 168 W C 2.124 178.626 176.519 -0.029 0.000 1.203 168 W CA 1.041 58.365 57.345 -0.035 0.000 1.298 168 W CB -0.818 28.622 29.460 -0.034 0.000 1.127 168 W HN 0.418 nan 8.180 nan 0.000 0.528 169 E N 0.469 120.795 120.200 0.210 0.000 2.118 169 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 169 E C 1.741 178.384 176.600 0.071 0.000 0.992 169 E CA 1.451 57.916 56.400 0.108 0.000 0.804 169 E CB -0.638 29.104 29.700 0.070 0.000 0.741 169 E HN 0.486 nan 8.360 nan 0.000 0.458 170 R N 0.057 120.594 120.500 0.062 0.000 2.363 170 R HA 0.241 4.581 4.340 -0.000 0.000 0.236 170 R C 1.035 177.361 176.300 0.042 0.000 0.966 170 R CA 0.624 56.746 56.100 0.036 0.000 1.100 170 R CB -0.394 29.916 30.300 0.016 0.000 1.125 170 R HN 0.070 nan 8.270 nan 0.000 0.514 171 G N 0.902 109.743 108.800 0.068 0.000 2.179 171 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.257 171 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.257 171 G C -0.145 174.795 174.900 0.067 0.000 1.010 171 G CA 0.538 45.676 45.100 0.064 0.000 0.736 171 G HN 0.604 nan 8.290 nan 0.000 0.513 172 Q N -0.037 119.810 119.800 0.078 0.000 2.327 172 Q HA 0.385 4.725 4.340 -0.000 0.000 0.254 172 Q C 0.635 176.691 176.000 0.094 0.000 0.952 172 Q CA -0.416 55.416 55.803 0.048 0.000 0.884 172 Q CB 0.420 29.159 28.738 0.002 0.000 1.224 172 Q HN 0.362 nan 8.270 nan 0.000 0.422 173 K N 4.246 124.675 120.400 0.048 0.000 2.316 173 K HA 0.253 4.573 4.320 -0.000 0.000 0.289 173 K C -1.570 175.044 176.600 0.023 0.000 1.070 173 K CA -0.309 56.010 56.287 0.052 0.000 0.928 173 K CB 0.254 32.758 32.500 0.007 0.000 1.039 173 K HN 0.414 nan 8.250 nan 0.000 0.480 174 L N 3.712 125.009 121.223 0.124 0.000 2.562 174 L HA 0.323 4.663 4.340 -0.000 0.000 0.266 174 L C -1.406 175.588 176.870 0.205 0.000 0.949 174 L CA -0.053 54.823 54.840 0.060 0.000 0.879 174 L CB 1.951 43.969 42.059 -0.068 0.000 1.278 174 L HN 0.676 nan 8.230 nan 0.000 0.404 175 S N 5.128 120.857 115.700 0.048 0.000 2.503 175 S HA 0.856 5.326 4.470 -0.000 0.000 0.301 175 S C -0.726 173.785 174.600 -0.147 0.000 1.087 175 S CA -0.837 57.403 58.200 0.067 0.000 1.042 175 S CB 1.491 64.777 63.200 0.143 0.000 1.043 175 S HN 0.613 nan 8.310 nan 0.000 0.489 176 L N 3.844 124.961 121.223 -0.177 0.000 2.317 176 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 176 L C -0.288 176.311 176.870 -0.452 0.000 1.024 176 L CA -0.756 53.936 54.840 -0.246 0.000 0.810 176 L CB 1.030 43.084 42.059 -0.009 0.000 1.240 176 L HN 0.703 nan 8.230 nan 0.000 0.427 177 H N 1.599 120.640 119.070 -0.049 0.000 2.637 177 H HA 0.544 5.100 4.556 0.000 0.000 0.363 177 H C -0.344 174.755 175.328 -0.383 0.000 1.131 177 H CA -0.851 55.095 56.048 -0.170 0.000 1.183 177 H CB 2.473 32.021 29.762 -0.357 0.000 1.637 177 H HN 0.734 nan 8.280 nan 0.000 0.531 178 G N 2.200 110.939 108.800 -0.103 0.000 2.782 178 G HA2 0.391 4.351 3.960 -0.000 0.000 0.289 178 G HA3 0.391 4.351 3.960 -0.000 0.000 0.289 178 G C -1.364 173.622 174.900 0.144 0.000 1.463 178 G CA -0.472 44.571 45.100 -0.096 0.000 1.019 178 G HN 0.299 nan 8.290 nan 0.000 0.536 179 W N 1.359 122.660 121.300 0.000 0.000 2.850 179 W HA 0.781 5.441 4.660 0.000 0.000 0.349 179 W C -0.673 175.864 176.519 0.031 0.000 1.133 179 W CA -1.370 55.992 57.345 0.028 0.000 1.117 179 W CB 1.802 31.291 29.460 0.048 0.000 1.442 179 W HN 0.310 nan 8.180 nan 0.000 0.575 180 V N 1.440 121.548 119.914 0.323 0.000 2.888 180 V HA 0.401 4.521 4.120 -0.000 0.000 0.309 180 V C -1.424 174.811 176.094 0.235 0.000 1.114 180 V CA -1.058 61.348 62.300 0.177 0.000 0.940 180 V CB 2.002 33.861 31.823 0.061 0.000 1.021 180 V HN 0.386 nan 8.190 nan 0.000 0.426 181 Y N 0.431 120.846 120.300 0.192 0.000 2.425 181 Y HA 0.721 5.271 4.550 -0.000 0.000 0.344 181 Y C -0.591 175.402 175.900 0.156 0.000 0.969 181 Y CA -1.440 56.764 58.100 0.173 0.000 1.052 181 Y CB 1.431 40.001 38.460 0.183 0.000 1.215 181 Y HN 0.645 nan 8.280 nan 0.000 0.451 182 D N 3.544 124.107 120.400 0.272 0.000 2.343 182 D HA 0.061 4.701 4.640 -0.000 0.000 0.255 182 D C 1.271 177.755 176.300 0.307 0.000 1.187 182 D CA 0.050 54.158 54.000 0.181 0.000 0.875 182 D CB 1.875 42.767 40.800 0.154 0.000 1.136 182 D HN 0.747 nan 8.370 nan 0.000 0.469 183 V N 2.241 122.294 119.914 0.232 0.000 3.284 183 V HA -0.148 3.972 4.120 -0.000 0.000 0.273 183 V C 1.286 177.501 176.094 0.201 0.000 1.178 183 V CA 0.971 63.448 62.300 0.296 0.000 1.177 183 V CB -0.569 31.386 31.823 0.221 0.000 0.793 183 V HN 0.415 nan 8.190 nan 0.000 0.536 184 N N 1.972 120.774 118.700 0.170 0.000 2.368 184 N HA -0.016 4.724 4.740 -0.000 0.000 0.178 184 N C 1.376 176.971 175.510 0.141 0.000 1.021 184 N CA 1.631 54.758 53.050 0.128 0.000 0.875 184 N CB 0.052 38.599 38.487 0.099 0.000 1.020 184 N HN 0.901 nan 8.380 nan 0.000 0.433 185 D N -1.865 118.656 120.400 0.202 0.000 2.454 185 D HA 0.211 4.851 4.640 -0.000 0.000 0.214 185 D C 1.151 177.578 176.300 0.212 0.000 1.088 185 D CA 0.559 54.725 54.000 0.276 0.000 0.855 185 D CB -0.007 41.046 40.800 0.423 0.000 1.025 185 D HN 0.117 nan 8.370 nan 0.000 0.502 186 G N -0.273 108.646 108.800 0.197 0.000 2.155 186 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 186 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 186 G C -0.226 174.643 174.900 -0.051 0.000 0.983 186 G CA 0.007 45.120 45.100 0.022 0.000 0.676 186 G HN 0.289 nan 8.290 nan 0.000 0.528 187 F N 0.712 120.701 119.950 0.066 0.000 2.445 187 F HA 0.492 5.018 4.527 -0.000 0.000 0.359 187 F C 1.330 177.173 175.800 0.071 0.000 1.101 187 F CA -0.591 57.427 58.000 0.030 0.000 1.177 187 F CB 0.790 39.796 39.000 0.009 0.000 1.110 187 F HN -0.037 nan 8.300 nan 0.000 0.522 188 L N 4.913 126.216 121.223 0.133 0.000 2.418 188 L HA 0.236 4.576 4.340 -0.000 0.000 0.274 188 L C -0.465 176.412 176.870 0.011 0.000 1.135 188 L CA -0.368 54.528 54.840 0.093 0.000 0.870 188 L CB 0.286 42.288 42.059 -0.094 0.000 1.154 188 L HN 0.282 nan 8.230 nan 0.000 0.462 189 V N 2.430 122.388 119.914 0.074 0.000 2.378 189 V HA 0.155 4.275 4.120 -0.000 0.000 0.288 189 V C -0.114 176.005 176.094 0.041 0.000 1.016 189 V CA -0.828 61.488 62.300 0.025 0.000 0.840 189 V CB 1.762 33.623 31.823 0.064 0.000 0.994 189 V HN 0.634 nan 8.190 nan 0.000 0.431 190 D N 4.026 124.401 120.400 -0.042 0.000 2.390 190 D HA 0.091 4.731 4.640 -0.000 0.000 0.249 190 D C 0.909 177.301 176.300 0.152 0.000 1.144 190 D CA 0.069 54.136 54.000 0.111 0.000 0.880 190 D CB 1.350 42.173 40.800 0.039 0.000 1.182 190 D HN 0.425 nan 8.370 nan 0.000 0.451 191 Q N 2.863 122.794 119.800 0.218 0.000 2.444 191 Q HA 0.166 4.506 4.340 -0.000 0.000 0.206 191 Q C 1.365 177.429 176.000 0.107 0.000 0.948 191 Q CA 0.700 56.580 55.803 0.129 0.000 0.946 191 Q CB 0.531 29.339 28.738 0.116 0.000 1.027 191 Q HN 0.850 nan 8.270 nan 0.000 0.513 192 G N 0.072 108.958 108.800 0.142 0.000 2.175 192 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 192 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 192 G C 0.129 175.106 174.900 0.129 0.000 0.982 192 G CA 0.222 45.390 45.100 0.113 0.000 0.641 192 G HN 0.219 nan 8.290 nan 0.000 0.527 193 V N 1.792 121.805 119.914 0.164 0.000 2.288 193 V HA 0.731 4.851 4.120 -0.000 0.000 0.266 193 V C 0.337 176.546 176.094 0.191 0.000 1.048 193 V CA -0.350 62.055 62.300 0.175 0.000 0.842 193 V CB 1.412 33.352 31.823 0.195 0.000 1.064 193 V HN 0.395 nan 8.190 nan 0.000 0.472 194 M N 4.628 124.339 119.600 0.185 0.000 2.197 194 M HA 0.798 5.278 4.480 -0.000 0.000 0.301 194 M C -0.774 175.607 176.300 0.135 0.000 0.987 194 M CA -0.344 55.069 55.300 0.188 0.000 0.921 194 M CB 1.770 34.532 32.600 0.271 0.000 1.569 194 M HN 0.656 nan 8.290 nan 0.000 0.431 195 A N 3.131 126.024 122.820 0.120 0.000 2.386 195 A HA 0.779 5.099 4.320 -0.000 0.000 0.311 195 A C 0.321 177.990 177.584 0.141 0.000 1.068 195 A CA -0.293 51.815 52.037 0.118 0.000 0.743 195 A CB 1.031 20.171 19.000 0.233 0.000 1.258 195 A HN 0.875 nan 8.150 nan 0.000 0.429 196 T N -2.323 112.176 114.554 -0.090 0.000 3.058 196 T HA 0.471 4.821 4.350 -0.000 0.000 0.278 196 T C 0.388 174.562 174.700 -0.876 0.000 0.974 196 T CA 0.645 62.674 62.100 -0.120 0.000 0.893 196 T CB -0.697 68.131 68.868 -0.066 0.000 1.138 196 T HN 1.811 nan 8.240 nan 0.000 0.529 197 S N -0.342 114.488 115.700 -1.450 0.000 2.655 197 S HA 0.610 5.080 4.470 -0.000 0.000 0.266 197 S C 0.260 174.005 174.600 -1.425 0.000 1.149 197 S CA -0.877 56.208 58.200 -1.859 0.000 0.818 197 S CB 2.106 64.840 63.200 -0.777 0.000 1.130 197 S HN 0.020 nan 8.310 nan 0.000 0.476 198 R N 0.961 121.022 120.500 -0.733 0.000 2.075 198 R HA 0.080 4.420 4.340 -0.000 0.000 0.232 198 R C 2.059 178.284 176.300 -0.126 0.000 1.126 198 R CA 2.254 58.237 56.100 -0.194 0.000 0.963 198 R CB -0.835 29.473 30.300 0.012 0.000 0.858 198 R HN 0.856 nan 8.270 nan 0.000 0.435 199 E N -0.798 119.305 120.200 -0.161 0.000 2.051 199 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 199 E C 1.258 177.818 176.600 -0.067 0.000 0.991 199 E CA 1.933 58.284 56.400 -0.081 0.000 0.799 199 E CB -0.073 29.575 29.700 -0.086 0.000 0.748 199 E HN 0.560 nan 8.360 nan 0.000 0.449 200 T N -0.470 113.999 114.554 -0.141 0.000 3.007 200 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 200 T C 1.801 176.502 174.700 0.001 0.000 1.107 200 T CA 0.786 62.840 62.100 -0.078 0.000 1.118 200 T CB -0.100 68.699 68.868 -0.115 0.000 0.889 200 T HN 0.116 nan 8.240 nan 0.000 0.506 201 L N 0.794 122.025 121.223 0.013 0.000 2.068 201 L HA 0.116 4.456 4.340 -0.000 0.000 0.204 201 L C 2.567 179.591 176.870 0.257 0.000 1.076 201 L CA 1.640 56.586 54.840 0.177 0.000 0.753 201 L CB -0.525 41.684 42.059 0.251 0.000 0.910 201 L HN -0.010 nan 8.230 nan 0.000 0.439 202 E N 0.243 120.576 120.200 0.221 0.000 2.012 202 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 202 E C 2.288 178.985 176.600 0.161 0.000 1.007 202 E CA 2.124 58.668 56.400 0.240 0.000 0.816 202 E CB -0.508 29.293 29.700 0.169 0.000 0.762 202 E HN 0.566 nan 8.360 nan 0.000 0.451 203 I N 0.730 121.356 120.570 0.093 0.000 2.151 203 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 203 I C 2.716 178.864 176.117 0.052 0.000 1.080 203 I CA 1.424 62.755 61.300 0.052 0.000 1.339 203 I CB -0.465 37.552 38.000 0.029 0.000 1.039 203 I HN 0.054 nan 8.210 nan 0.000 0.409 204 S N -0.085 115.664 115.700 0.081 0.000 2.368 204 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 204 S C 2.149 176.806 174.600 0.095 0.000 1.030 204 S CA 1.442 59.696 58.200 0.089 0.000 0.999 204 S CB -0.433 62.838 63.200 0.119 0.000 0.844 204 S HN 0.503 nan 8.310 nan 0.000 0.459 205 Y N 2.102 122.398 120.300 -0.006 0.000 2.133 205 Y HA 0.019 4.569 4.550 -0.000 0.000 0.287 205 Y C 2.343 178.177 175.900 -0.111 0.000 1.134 205 Y CA 1.783 59.827 58.100 -0.093 0.000 1.133 205 Y CB -0.603 37.692 38.460 -0.275 0.000 0.987 205 Y HN 0.171 nan 8.280 nan 0.000 0.502 206 R N 0.140 120.476 120.500 -0.273 0.000 2.096 206 R HA -0.204 4.136 4.340 -0.000 0.000 0.240 206 R C 1.924 178.079 176.300 -0.242 0.000 1.139 206 R CA 1.655 57.564 56.100 -0.319 0.000 0.952 206 R CB -0.509 29.728 30.300 -0.105 0.000 0.854 206 R HN 0.405 nan 8.270 nan 0.000 0.436 207 N N 0.752 119.373 118.700 -0.131 0.000 2.120 207 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 207 N C 1.684 177.129 175.510 -0.108 0.000 1.024 207 N CA 1.566 54.562 53.050 -0.090 0.000 0.852 207 N CB -0.465 37.999 38.487 -0.038 0.000 1.003 207 N HN 0.237 nan 8.380 nan 0.000 0.424 208 A N 1.139 123.888 122.820 -0.118 0.000 1.972 208 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 208 A C 2.038 179.528 177.584 -0.157 0.000 1.169 208 A CA 0.954 52.931 52.037 -0.099 0.000 0.635 208 A CB -0.363 18.609 19.000 -0.046 0.000 0.810 208 A HN 0.118 nan 8.150 nan 0.000 0.446 209 I N -0.283 120.125 120.570 -0.270 0.000 2.286 209 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 209 I C 2.918 178.938 176.117 -0.162 0.000 1.104 209 I CA 1.170 62.316 61.300 -0.258 0.000 1.397 209 I CB -1.709 36.078 38.000 -0.355 0.000 1.072 209 I HN 0.340 nan 8.210 nan 0.000 0.417 210 A N 0.916 123.649 122.820 -0.146 0.000 1.883 210 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 210 A C 2.541 180.078 177.584 -0.079 0.000 1.186 210 A CA 1.972 53.952 52.037 -0.095 0.000 0.624 210 A CB -0.743 18.208 19.000 -0.081 0.000 0.822 210 A HN 0.321 nan 8.150 nan 0.000 0.444 211 R N -0.640 119.814 120.500 -0.077 0.000 2.105 211 R HA -0.057 4.283 4.340 -0.000 0.000 0.239 211 R C 1.932 178.195 176.300 -0.062 0.000 1.135 211 R CA 1.503 57.568 56.100 -0.058 0.000 0.967 211 R CB -0.382 29.890 30.300 -0.047 0.000 0.861 211 R HN 0.538 nan 8.270 nan 0.000 0.442 212 L N -0.241 120.934 121.223 -0.080 0.000 2.217 212 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 212 L C 2.170 178.992 176.870 -0.079 0.000 1.107 212 L CA 0.924 55.714 54.840 -0.083 0.000 0.783 212 L CB -0.045 41.944 42.059 -0.116 0.000 0.919 212 L HN 0.203 nan 8.230 nan 0.000 0.442 213 S N -0.253 115.400 115.700 -0.079 0.000 2.383 213 S HA 0.022 4.492 4.470 -0.000 0.000 0.227 213 S C 1.007 175.567 174.600 -0.066 0.000 1.026 213 S CA 0.353 58.509 58.200 -0.073 0.000 0.981 213 S CB -0.086 63.073 63.200 -0.069 0.000 0.818 213 S HN 0.123 nan 8.310 nan 0.000 0.472 214 I N 3.655 124.191 120.570 -0.058 0.000 2.691 214 I HA 0.068 4.238 4.170 -0.000 0.000 0.288 214 I C -0.164 175.925 176.117 -0.046 0.000 1.143 214 I CA 0.428 61.699 61.300 -0.049 0.000 1.364 214 I CB -1.341 36.634 38.000 -0.041 0.000 1.435 214 I HN 0.163 nan 8.210 nan 0.000 0.551 215 L N 5.928 127.124 121.223 -0.046 0.000 2.325 215 L HA 0.382 4.722 4.340 -0.000 0.000 0.279 215 L C 0.622 177.473 176.870 -0.033 0.000 1.054 215 L CA -0.803 54.014 54.840 -0.040 0.000 0.804 215 L CB 1.016 43.049 42.059 -0.042 0.000 1.200 215 L HN 0.405 nan 8.230 nan 0.000 0.436 216 D N 0.504 120.886 120.400 -0.029 0.000 2.398 216 D HA 0.007 4.647 4.640 -0.000 0.000 0.264 216 D C 0.791 177.077 176.300 -0.022 0.000 1.263 216 D CA -0.163 53.822 54.000 -0.025 0.000 1.037 216 D CB 0.673 41.459 40.800 -0.024 0.000 1.101 216 D HN 0.542 nan 8.370 nan 0.000 0.551 217 E N -0.332 119.857 120.200 -0.019 0.000 2.307 217 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 217 E C 1.109 177.701 176.600 -0.013 0.000 0.975 217 E CA 0.495 56.886 56.400 -0.015 0.000 0.878 217 E CB 0.051 29.743 29.700 -0.014 0.000 0.845 217 E HN 0.529 nan 8.360 nan 0.000 0.488 218 E N -0.586 119.605 120.200 -0.014 0.000 2.511 218 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 218 E C 0.827 177.420 176.600 -0.013 0.000 1.066 218 E CA 0.369 56.762 56.400 -0.013 0.000 0.871 218 E CB 0.093 29.785 29.700 -0.014 0.000 0.863 218 E HN 0.058 nan 8.360 nan 0.000 0.520 219 N N 0.515 119.206 118.700 -0.015 0.000 2.397 219 N HA 0.181 4.921 4.740 -0.000 0.000 0.190 219 N C 0.444 175.947 175.510 -0.012 0.000 1.099 219 N CA -0.048 52.992 53.050 -0.015 0.000 0.876 219 N CB 0.617 39.091 38.487 -0.021 0.000 1.143 219 N HN 0.140 nan 8.380 nan 0.000 0.468 220 I N 1.890 122.452 120.570 -0.013 0.000 2.752 220 I HA -0.109 4.061 4.170 -0.000 0.000 0.287 220 I C 0.792 176.908 176.117 -0.003 0.000 1.188 220 I CA -0.290 61.004 61.300 -0.010 0.000 1.427 220 I CB 0.465 38.458 38.000 -0.012 0.000 1.365 220 I HN 0.016 nan 8.210 nan 0.000 0.585 221 L N 0.000 121.224 121.223 0.002 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 0.009 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