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_C 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 RLSILDEEN 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 D N 2.243 122.657 120.400 0.024 0.000 2.350 2 D HA -0.035 4.605 4.640 -0.000 0.000 0.216 2 D C 0.987 177.312 176.300 0.041 0.000 0.968 2 D CA 1.496 55.514 54.000 0.030 0.000 0.894 2 D CB 0.473 41.285 40.800 0.021 0.000 0.909 2 D HN 0.702 nan 8.370 nan 0.000 0.520 3 K N -0.379 120.042 120.400 0.034 0.000 2.160 3 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 3 K C 1.536 178.165 176.600 0.049 0.000 1.047 3 K CA 0.758 57.063 56.287 0.031 0.000 0.930 3 K CB 0.024 32.534 32.500 0.017 0.000 0.720 3 K HN 0.231 nan 8.250 nan 0.000 0.450 4 I N 1.380 121.995 120.570 0.074 0.000 2.439 4 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 4 I C 1.894 178.149 176.117 0.230 0.000 1.139 4 I CA 1.372 62.752 61.300 0.134 0.000 1.438 4 I CB -0.167 37.931 38.000 0.163 0.000 1.085 4 I HN 0.037 nan 8.210 nan 0.000 0.427 5 K N -0.264 120.231 120.400 0.157 0.000 2.021 5 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 5 K C 2.084 178.767 176.600 0.139 0.000 1.047 5 K CA 1.008 57.383 56.287 0.147 0.000 0.943 5 K CB -0.242 32.296 32.500 0.063 0.000 0.725 5 K HN 0.096 nan 8.250 nan 0.000 0.439 6 Q N 1.727 121.579 119.800 0.088 0.000 2.197 6 Q HA -0.159 4.181 4.340 -0.000 0.000 0.207 6 Q C 1.740 177.785 176.000 0.075 0.000 0.984 6 Q CA 1.458 57.302 55.803 0.068 0.000 0.869 6 Q CB -0.246 28.518 28.738 0.042 0.000 0.906 6 Q HN 0.386 nan 8.270 nan 0.000 0.426 7 L N -1.465 119.803 121.223 0.075 0.000 2.102 7 L HA 0.026 4.366 4.340 -0.000 0.000 0.202 7 L C 1.801 178.710 176.870 0.065 0.000 1.076 7 L CA 0.704 55.563 54.840 0.032 0.000 0.761 7 L CB -0.255 41.792 42.059 -0.021 0.000 0.921 7 L HN 0.215 nan 8.230 nan 0.000 0.444 8 F N 0.648 120.618 119.950 0.033 0.000 2.269 8 F HA -0.156 4.371 4.527 0.000 0.000 0.301 8 F C 2.387 178.238 175.800 0.085 0.000 1.082 8 F CA 0.974 59.007 58.000 0.054 0.000 1.360 8 F CB -0.552 38.471 39.000 0.038 0.000 1.041 8 F HN 0.193 nan 8.300 nan 0.000 0.512 9 A N 0.412 123.396 122.820 0.273 0.000 1.835 9 A HA -0.246 4.074 4.320 -0.000 0.000 0.215 9 A C 2.043 179.758 177.584 0.218 0.000 1.199 9 A CA 1.940 54.104 52.037 0.211 0.000 0.615 9 A CB -1.222 17.858 19.000 0.134 0.000 0.838 9 A HN 0.495 nan 8.150 nan 0.000 0.444 10 N N 0.101 118.893 118.700 0.153 0.000 2.182 10 N HA -0.250 4.490 4.740 -0.000 0.000 0.192 10 N C 1.737 177.363 175.510 0.193 0.000 1.007 10 N CA 1.250 54.380 53.050 0.135 0.000 0.873 10 N CB -0.337 38.184 38.487 0.057 0.000 0.998 10 N HN 0.650 nan 8.380 nan 0.000 0.436 11 N N 0.324 119.147 118.700 0.204 0.000 2.207 11 N HA -0.159 4.581 4.740 -0.000 0.000 0.182 11 N C 1.644 177.351 175.510 0.329 0.000 1.020 11 N CA 0.725 53.931 53.050 0.260 0.000 0.858 11 N CB -0.085 38.511 38.487 0.181 0.000 0.991 11 N HN 0.265 nan 8.380 nan 0.000 0.427 12 Y N 1.905 122.331 120.300 0.210 0.000 2.293 12 Y HA -0.160 4.390 4.550 -0.000 0.000 0.291 12 Y C 2.847 178.822 175.900 0.126 0.000 1.137 12 Y CA 1.887 60.082 58.100 0.158 0.000 1.202 12 Y CB -0.286 38.248 38.460 0.123 0.000 0.990 12 Y HN 0.191 nan 8.280 nan 0.000 0.537 13 S N -1.116 114.710 115.700 0.211 0.000 2.335 13 S HA -0.246 4.224 4.470 -0.000 0.000 0.217 13 S C 1.905 176.553 174.600 0.079 0.000 1.032 13 S CA 0.862 59.136 58.200 0.123 0.000 0.985 13 S CB -1.559 61.737 63.200 0.161 0.000 0.896 13 S HN 0.674 nan 8.310 nan 0.000 0.445 14 W N 2.984 124.282 121.300 -0.003 0.000 2.317 14 W HA -0.118 4.542 4.660 -0.000 0.000 0.318 14 W C 2.550 179.059 176.519 -0.016 0.000 1.227 14 W CA 2.102 59.436 57.345 -0.019 0.000 1.269 14 W CB -0.808 28.643 29.460 -0.014 0.000 1.155 14 W HN 0.392 nan 8.180 nan 0.000 0.484 15 A N -0.452 122.383 122.820 0.027 0.000 2.125 15 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 15 A C 1.805 179.197 177.584 -0.319 0.000 1.156 15 A CA 1.922 53.830 52.037 -0.216 0.000 0.671 15 A CB -0.716 18.315 19.000 0.052 0.000 0.794 15 A HN 0.511 nan 8.150 nan 0.000 0.459 16 Q N 0.775 120.396 119.800 -0.298 0.000 2.089 16 Q HA -0.062 4.278 4.340 -0.000 0.000 0.195 16 Q C 1.720 177.585 176.000 -0.225 0.000 0.963 16 Q CA 1.430 57.053 55.803 -0.299 0.000 0.834 16 Q CB -0.252 28.307 28.738 -0.298 0.000 0.906 16 Q HN 0.719 nan 8.270 nan 0.000 0.452 17 R N -0.598 119.773 120.500 -0.215 0.000 3.457 17 R HA 0.037 4.377 4.340 -0.000 0.000 0.218 17 R C 0.324 176.477 176.300 -0.244 0.000 1.833 17 R CA 0.444 56.431 56.100 -0.187 0.000 1.554 17 R CB -0.173 30.039 30.300 -0.148 0.000 1.143 17 R HN 0.237 nan 8.270 nan 0.000 0.557 18 M N -0.836 118.622 119.600 -0.236 0.000 2.060 18 M HA 0.197 4.677 4.480 -0.000 0.000 0.273 18 M C 1.422 177.676 176.300 -0.077 0.000 1.139 18 M CA 0.700 55.901 55.300 -0.166 0.000 1.091 18 M CB 0.744 33.257 32.600 -0.144 0.000 1.860 18 M HN -0.022 nan 8.290 nan 0.000 0.638 19 K N 0.666 120.989 120.400 -0.129 0.000 2.044 19 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 19 K C 0.990 177.542 176.600 -0.081 0.000 1.045 19 K CA 1.407 57.628 56.287 -0.111 0.000 0.951 19 K CB 0.031 32.438 32.500 -0.155 0.000 0.738 19 K HN 0.420 nan 8.250 nan 0.000 0.443 20 E N 0.727 120.873 120.200 -0.090 0.000 2.382 20 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 20 E C 0.766 177.333 176.600 -0.055 0.000 1.125 20 E CA 0.523 56.885 56.400 -0.063 0.000 0.929 20 E CB 0.203 29.866 29.700 -0.061 0.000 1.053 20 E HN 0.288 nan 8.360 nan 0.000 0.475 21 E N 0.574 120.740 120.200 -0.058 0.000 2.712 21 E HA 0.025 4.375 4.350 -0.000 0.000 0.221 21 E C -0.075 176.507 176.600 -0.030 0.000 0.943 21 E CA -0.077 56.294 56.400 -0.049 0.000 1.259 21 E CB 0.289 29.946 29.700 -0.072 0.000 1.167 21 E HN 0.151 nan 8.360 nan 0.000 0.569 22 N N 1.126 119.813 118.700 -0.021 0.000 2.678 22 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 22 N C -0.334 175.187 175.510 0.019 0.000 1.136 22 N CA 1.326 54.377 53.050 0.001 0.000 0.757 22 N CB -1.599 36.887 38.487 -0.002 0.000 1.135 22 N HN 0.149 nan 8.380 nan 0.000 0.565 23 S N 0.643 116.349 115.700 0.009 0.000 2.629 23 S HA 0.051 4.521 4.470 -0.000 0.000 0.302 23 S C 1.914 176.563 174.600 0.082 0.000 1.244 23 S CA 0.632 58.841 58.200 0.015 0.000 1.098 23 S CB 0.607 63.779 63.200 -0.048 0.000 0.858 23 S HN 0.424 nan 8.310 nan 0.000 0.502 24 T N 4.973 119.570 114.554 0.071 0.000 2.469 24 T HA -0.291 4.059 4.350 -0.000 0.000 0.254 24 T C 1.246 176.027 174.700 0.136 0.000 1.214 24 T CA 1.882 64.035 62.100 0.088 0.000 1.202 24 T CB -1.346 67.554 68.868 0.053 0.000 0.864 24 T HN 0.941 nan 8.240 nan 0.000 0.408 25 Y N 1.883 122.130 120.300 -0.087 0.000 2.583 25 Y HA -0.457 4.093 4.550 -0.000 0.000 0.478 25 Y C 1.756 177.545 175.900 -0.185 0.000 0.956 25 Y CA 2.081 60.048 58.100 -0.222 0.000 3.192 25 Y CB -1.658 36.498 38.460 -0.507 0.000 0.953 25 Y HN 0.311 nan 8.280 nan 0.000 0.592 26 F N 0.161 120.186 119.950 0.126 0.000 2.346 26 F HA -0.219 4.308 4.527 0.000 0.000 0.301 26 F C 2.247 178.035 175.800 -0.020 0.000 1.070 26 F CA 1.843 59.856 58.000 0.022 0.000 1.407 26 F CB -0.464 38.590 39.000 0.090 0.000 1.072 26 F HN 0.182 nan 8.300 nan 0.000 0.543 27 K N 0.103 120.587 120.400 0.140 0.000 2.021 27 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 27 K C 2.092 178.682 176.600 -0.016 0.000 1.047 27 K CA 1.272 57.597 56.287 0.064 0.000 0.943 27 K CB -0.269 32.267 32.500 0.060 0.000 0.725 27 K HN 0.265 nan 8.250 nan 0.000 0.439 28 E N 1.336 121.505 120.200 -0.052 0.000 2.028 28 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 28 E C 2.080 178.584 176.600 -0.160 0.000 0.984 28 E CA 0.523 56.857 56.400 -0.111 0.000 0.800 28 E CB 0.036 29.702 29.700 -0.057 0.000 0.758 28 E HN 0.114 nan 8.360 nan 0.000 0.448 29 L N 1.174 122.305 121.223 -0.153 0.000 2.089 29 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 29 L C 2.224 179.075 176.870 -0.032 0.000 1.079 29 L CA 2.382 57.165 54.840 -0.096 0.000 0.758 29 L CB -1.278 40.597 42.059 -0.308 0.000 0.891 29 L HN 0.207 nan 8.230 nan 0.000 0.433 30 A N -0.766 122.029 122.820 -0.042 0.000 2.067 30 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 30 A C 1.841 179.390 177.584 -0.058 0.000 1.158 30 A CA 1.376 53.406 52.037 -0.012 0.000 0.661 30 A CB -0.473 18.537 19.000 0.016 0.000 0.801 30 A HN 0.549 nan 8.150 nan 0.000 0.452 31 D N -0.451 119.851 120.400 -0.163 0.000 2.224 31 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 31 D C 0.049 176.199 176.300 -0.250 0.000 0.965 31 D CA 0.744 54.602 54.000 -0.237 0.000 0.852 31 D CB -0.252 40.339 40.800 -0.349 0.000 0.947 31 D HN 0.516 nan 8.370 nan 0.000 0.494 32 H N 2.546 121.612 119.070 -0.008 0.000 2.745 32 H HA 0.036 4.592 4.556 0.000 0.000 0.235 32 H C 1.813 177.129 175.328 -0.021 0.000 1.815 32 H CA -0.084 55.958 56.048 -0.011 0.000 1.321 32 H CB 0.401 30.158 29.762 -0.009 0.000 1.716 32 H HN 0.250 nan 8.280 nan 0.000 0.546 33 Q N 1.053 120.881 119.800 0.046 0.000 2.096 33 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 33 Q C -0.112 175.895 176.000 0.011 0.000 0.982 33 Q CA 1.040 56.860 55.803 0.028 0.000 0.850 33 Q CB -0.121 28.624 28.738 0.010 0.000 0.901 33 Q HN 0.200 nan 8.270 nan 0.000 0.422 34 T N 3.395 117.924 114.554 -0.041 0.000 2.807 34 T HA 0.570 4.920 4.350 -0.000 0.000 0.279 34 T C -2.601 171.947 174.700 -0.253 0.000 0.993 34 T CA -1.494 60.532 62.100 -0.125 0.000 0.970 34 T CB 2.100 70.876 68.868 -0.153 0.000 0.950 34 T HN 0.116 nan 8.240 nan 0.000 0.441 35 P HA 0.408 nan 4.420 nan 0.000 0.276 35 P C -0.099 177.040 177.300 -0.269 0.000 1.252 35 P CA -0.421 62.604 63.100 -0.125 0.000 0.802 35 P CB 0.717 32.485 31.700 0.114 0.000 1.035 36 H N -2.058 117.060 119.070 0.079 0.000 3.058 36 H HA 0.280 4.836 4.556 0.000 0.000 0.266 36 H C -0.587 174.533 175.328 -0.346 0.000 1.135 36 H CA 0.063 56.011 56.048 -0.167 0.000 1.174 36 H CB 0.195 29.777 29.762 -0.300 0.000 1.581 36 H HN 0.348 nan 8.280 nan 0.000 0.553 37 Y N 0.717 121.178 120.300 0.269 0.000 2.442 37 Y HA 0.337 4.887 4.550 -0.000 0.000 0.344 37 Y C -1.044 175.041 175.900 0.309 0.000 0.976 37 Y CA -1.410 56.868 58.100 0.297 0.000 1.040 37 Y CB 2.057 40.697 38.460 0.300 0.000 1.228 37 Y HN -0.089 nan 8.280 nan 0.000 0.451 38 L N 4.211 125.696 121.223 0.436 0.000 2.298 38 L HA 0.464 4.804 4.340 -0.000 0.000 0.284 38 L C -1.478 175.625 176.870 0.388 0.000 1.013 38 L CA -0.960 54.124 54.840 0.407 0.000 0.824 38 L CB 0.676 42.912 42.059 0.295 0.000 1.221 38 L HN 0.762 nan 8.230 nan 0.000 0.418 39 W N 8.075 129.489 121.300 0.190 0.000 2.417 39 W HA 0.488 5.148 4.660 -0.000 0.000 0.315 39 W C -1.478 175.107 176.519 0.109 0.000 1.045 39 W CA -0.925 56.491 57.345 0.119 0.000 1.221 39 W CB 1.556 31.077 29.460 0.100 0.000 1.309 39 W HN 0.427 nan 8.180 nan 0.000 0.453 40 I N 6.760 127.309 120.570 -0.034 0.000 2.371 40 I HA 0.352 4.522 4.170 -0.000 0.000 0.282 40 I C 0.659 176.756 176.117 -0.033 0.000 1.031 40 I CA -0.220 61.119 61.300 0.065 0.000 1.180 40 I CB 0.857 38.885 38.000 0.046 0.000 1.336 40 I HN 0.417 nan 8.210 nan 0.000 0.467 41 G N 4.110 113.025 108.800 0.191 0.000 2.788 41 G HA2 0.421 4.381 3.960 -0.000 0.000 0.293 41 G HA3 0.421 4.381 3.960 -0.000 0.000 0.293 41 G C -1.214 173.789 174.900 0.172 0.000 1.305 41 G CA -0.484 44.759 45.100 0.239 0.000 1.005 41 G HN 0.560 nan 8.290 nan 0.000 0.496 42 C N -0.158 119.270 119.300 0.213 0.000 2.536 42 C HA 0.506 4.966 4.460 -0.000 0.000 0.396 42 C C 2.208 177.287 174.990 0.148 0.000 1.279 42 C CA -0.068 59.057 59.018 0.178 0.000 2.148 42 C CB 0.575 28.469 27.740 0.257 0.000 2.584 42 C HN 0.682 nan 8.230 nan 0.000 0.579 43 S N 2.631 118.376 115.700 0.075 0.000 2.440 43 S HA -0.138 4.332 4.470 -0.000 0.000 0.238 43 S C 1.422 176.048 174.600 0.044 0.000 1.010 43 S CA 1.610 59.823 58.200 0.022 0.000 0.972 43 S CB -0.305 62.878 63.200 -0.028 0.000 0.774 43 S HN 0.850 nan 8.310 nan 0.000 0.501 44 D N 1.000 121.459 120.400 0.098 0.000 2.103 44 D HA -0.102 4.538 4.640 -0.000 0.000 0.190 44 D C 1.023 177.328 176.300 0.008 0.000 0.997 44 D CA 1.427 55.464 54.000 0.061 0.000 0.833 44 D CB -0.432 40.431 40.800 0.105 0.000 0.961 44 D HN 0.344 nan 8.370 nan 0.000 0.447 45 S N -0.340 115.378 115.700 0.030 0.000 3.791 45 S HA -0.198 4.272 4.470 -0.000 0.000 0.393 45 S C 1.112 175.708 174.600 -0.006 0.000 0.936 45 S CA 0.272 58.495 58.200 0.039 0.000 1.234 45 S CB -0.603 62.607 63.200 0.017 0.000 0.891 45 S HN 0.159 nan 8.310 nan 0.000 0.519 46 R N 0.604 121.079 120.500 -0.042 0.000 2.109 46 R HA -0.005 4.335 4.340 -0.000 0.000 0.227 46 R C 1.127 177.427 176.300 -0.000 0.000 1.132 46 R CA 1.941 58.029 56.100 -0.021 0.000 0.907 46 R CB -1.025 29.273 30.300 -0.003 0.000 0.825 46 R HN 0.504 nan 8.270 nan 0.000 0.432 47 V N 3.998 123.920 119.914 0.014 0.000 2.350 47 V HA 0.224 4.344 4.120 -0.000 0.000 0.276 47 V C -2.123 173.888 176.094 -0.139 0.000 1.028 47 V CA -1.957 60.252 62.300 -0.152 0.000 0.860 47 V CB 1.163 32.741 31.823 -0.408 0.000 0.990 47 V HN 0.136 nan 8.190 nan 0.000 0.453 48 P HA 0.054 nan 4.420 nan 0.000 0.267 48 P C 0.696 177.827 177.300 -0.281 0.000 1.201 48 P CA 0.153 63.151 63.100 -0.170 0.000 0.775 48 P CB 0.735 32.336 31.700 -0.165 0.000 0.854 49 A N 2.260 124.810 122.820 -0.450 0.000 2.119 49 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 49 A C 1.705 178.921 177.584 -0.614 0.000 1.153 49 A CA 1.318 52.826 52.037 -0.881 0.000 0.692 49 A CB -0.784 17.128 19.000 -1.812 0.000 0.799 49 A HN 0.508 nan 8.150 nan 0.000 0.458 50 E N 0.229 120.193 120.200 -0.393 0.000 2.208 50 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 50 E C 1.725 178.197 176.600 -0.214 0.000 0.988 50 E CA 1.026 57.266 56.400 -0.267 0.000 0.828 50 E CB 0.008 29.598 29.700 -0.183 0.000 0.763 50 E HN 0.584 nan 8.360 nan 0.000 0.478 51 K N -0.391 119.880 120.400 -0.216 0.000 2.354 51 K HA 0.194 4.514 4.320 -0.000 0.000 0.194 51 K C 1.789 178.280 176.600 -0.182 0.000 1.045 51 K CA 0.080 56.264 56.287 -0.171 0.000 1.026 51 K CB 0.397 32.807 32.500 -0.150 0.000 0.866 51 K HN 0.120 nan 8.250 nan 0.000 0.530 52 L N 0.986 122.074 121.223 -0.226 0.000 2.095 52 L HA -0.102 4.238 4.340 -0.000 0.000 0.204 52 L C 2.573 179.370 176.870 -0.122 0.000 1.080 52 L CA 1.584 56.318 54.840 -0.177 0.000 0.759 52 L CB -0.452 41.522 42.059 -0.141 0.000 0.914 52 L HN 0.260 nan 8.230 nan 0.000 0.439 53 T N -4.927 109.527 114.554 -0.165 0.000 3.044 53 T HA -0.032 4.318 4.350 -0.000 0.000 0.255 53 T C 1.108 175.719 174.700 -0.147 0.000 1.073 53 T CA 0.467 62.490 62.100 -0.128 0.000 1.125 53 T CB -0.295 68.473 68.868 -0.166 0.000 0.908 53 T HN 0.430 nan 8.240 nan 0.000 0.480 54 N N 0.250 118.855 118.700 -0.157 0.000 2.708 54 N HA -0.147 4.593 4.740 -0.000 0.000 0.251 54 N C -0.208 175.230 175.510 -0.120 0.000 1.123 54 N CA -0.105 52.870 53.050 -0.124 0.000 0.739 54 N CB -1.448 36.978 38.487 -0.102 0.000 1.113 54 N HN 0.513 nan 8.380 nan 0.000 0.561 55 L N 0.388 121.515 121.223 -0.159 0.000 2.367 55 L HA 0.053 4.393 4.340 -0.000 0.000 0.215 55 L C 0.736 177.527 176.870 -0.131 0.000 1.197 55 L CA 0.333 55.077 54.840 -0.160 0.000 0.836 55 L CB 0.081 41.999 42.059 -0.234 0.000 1.242 55 L HN 0.194 nan 8.230 nan 0.000 0.553 56 E N 0.219 120.325 120.200 -0.157 0.000 2.227 56 E HA 0.251 4.601 4.350 -0.000 0.000 0.282 56 E C -2.335 174.118 176.600 -0.244 0.000 1.015 56 E CA -1.906 54.363 56.400 -0.219 0.000 0.823 56 E CB 0.205 29.656 29.700 -0.414 0.000 1.081 56 E HN 0.175 nan 8.360 nan 0.000 0.396 57 P HA -0.024 nan 4.420 nan 0.000 0.258 57 P C 0.674 177.924 177.300 -0.083 0.000 1.172 57 P CA 1.329 64.360 63.100 -0.115 0.000 0.762 57 P CB 0.383 31.978 31.700 -0.174 0.000 0.764 58 G N 3.117 111.890 108.800 -0.045 0.000 2.194 58 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.236 58 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.236 58 G C 1.144 176.064 174.900 0.033 0.000 0.987 58 G CA -0.231 44.884 45.100 0.024 0.000 0.635 58 G HN 0.465 nan 8.290 nan 0.000 0.520 59 E N -0.074 120.112 120.200 -0.024 0.000 2.208 59 E HA 0.100 4.450 4.350 -0.000 0.000 0.193 59 E C 1.448 178.179 176.600 0.218 0.000 0.988 59 E CA 0.495 56.937 56.400 0.071 0.000 0.828 59 E CB 0.021 29.765 29.700 0.074 0.000 0.763 59 E HN 0.628 nan 8.360 nan 0.000 0.478 60 L N 0.710 122.029 121.223 0.160 0.000 2.334 60 L HA 0.256 4.596 4.340 -0.000 0.000 0.277 60 L C -0.184 176.867 176.870 0.302 0.000 1.075 60 L CA -0.641 54.340 54.840 0.234 0.000 0.804 60 L CB 0.628 42.737 42.059 0.083 0.000 1.174 60 L HN -0.137 nan 8.230 nan 0.000 0.438 61 F N 3.212 123.275 119.950 0.188 0.000 2.426 61 F HA 0.586 5.113 4.527 -0.000 0.000 0.348 61 F C -0.433 175.495 175.800 0.214 0.000 1.124 61 F CA -0.656 57.449 58.000 0.174 0.000 1.008 61 F CB 1.368 40.472 39.000 0.173 0.000 1.139 61 F HN -0.009 nan 8.300 nan 0.000 0.452 62 V N 5.098 124.946 119.914 -0.110 0.000 2.715 62 V HA 0.447 4.567 4.120 -0.000 0.000 0.310 62 V C -1.252 174.840 176.094 -0.004 0.000 1.054 62 V CA -0.844 61.473 62.300 0.027 0.000 0.928 62 V CB 1.885 33.724 31.823 0.026 0.000 1.007 62 V HN 0.770 nan 8.190 nan 0.000 0.437 63 H N 3.200 122.293 119.070 0.038 0.000 2.856 63 H HA 0.723 5.279 4.556 -0.000 0.000 0.355 63 H C -0.843 174.542 175.328 0.094 0.000 1.079 63 H CA -0.617 55.447 56.048 0.026 0.000 1.240 63 H CB 1.490 31.276 29.762 0.040 0.000 1.701 63 H HN 0.626 nan 8.280 nan 0.000 0.527 64 R N 3.406 123.597 120.500 -0.515 0.000 2.621 64 R HA 0.377 4.717 4.340 -0.000 0.000 0.284 64 R C -1.136 174.904 176.300 -0.432 0.000 0.998 64 R CA -1.030 54.889 56.100 -0.302 0.000 0.895 64 R CB 1.688 31.932 30.300 -0.093 0.000 1.195 64 R HN 0.888 nan 8.270 nan 0.000 0.450 65 N N -1.239 117.341 118.700 -0.199 0.000 2.647 65 N HA 0.239 4.979 4.740 -0.000 0.000 0.266 65 N C -1.132 174.396 175.510 0.030 0.000 1.373 65 N CA -0.918 52.069 53.050 -0.104 0.000 0.807 65 N CB 1.007 39.550 38.487 0.093 0.000 1.513 65 N HN 0.105 nan 8.380 nan 0.000 0.505 66 V N 0.590 120.502 119.914 -0.003 0.000 2.434 66 V HA 0.374 4.494 4.120 -0.000 0.000 0.281 66 V C 0.952 177.213 176.094 0.279 0.000 1.005 66 V CA 0.869 63.228 62.300 0.098 0.000 1.089 66 V CB -0.739 31.084 31.823 0.001 0.000 0.978 66 V HN 1.201 nan 8.190 nan 0.000 0.474 67 A N 5.340 128.254 122.820 0.156 0.000 3.095 67 A HA -0.170 4.150 4.320 -0.000 0.000 0.248 67 A C 0.803 178.436 177.584 0.080 0.000 1.369 67 A CA 0.500 52.590 52.037 0.088 0.000 0.843 67 A CB -2.169 16.891 19.000 0.099 0.000 1.064 67 A HN 1.837 nan 8.150 nan 0.000 0.636 68 N N -1.148 117.613 118.700 0.100 0.000 2.726 68 N HA -0.239 4.501 4.740 -0.000 0.000 0.287 68 N C -0.215 175.337 175.510 0.070 0.000 1.052 68 N CA 1.650 54.749 53.050 0.083 0.000 0.805 68 N CB -0.926 37.572 38.487 0.019 0.000 0.944 68 N HN 0.905 nan 8.380 nan 0.000 0.574 69 Q N 0.048 119.928 119.800 0.134 0.000 2.257 69 Q HA 0.614 4.954 4.340 -0.000 0.000 0.262 69 Q C -0.370 175.634 176.000 0.007 0.000 0.997 69 Q CA -1.000 54.811 55.803 0.013 0.000 0.873 69 Q CB 2.464 31.128 28.738 -0.123 0.000 1.312 69 Q HN 0.276 nan 8.270 nan 0.000 0.450 70 V N 3.435 123.284 119.914 -0.108 0.000 2.289 70 V HA 0.328 4.448 4.120 -0.000 0.000 0.272 70 V C -0.345 175.583 176.094 -0.276 0.000 1.026 70 V CA -0.347 61.878 62.300 -0.124 0.000 0.807 70 V CB 0.633 32.398 31.823 -0.096 0.000 1.044 70 V HN 0.644 nan 8.190 nan 0.000 0.443 71 I N 4.166 124.519 120.570 -0.361 0.000 2.395 71 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 71 I C 1.746 177.652 176.117 -0.352 0.000 1.023 71 I CA -0.508 60.445 61.300 -0.580 0.000 1.350 71 I CB 1.066 38.590 38.000 -0.793 0.000 1.409 71 I HN 0.625 nan 8.210 nan 0.000 0.507 72 H N 3.419 122.338 119.070 -0.252 0.000 2.330 72 H HA -0.183 4.373 4.556 -0.000 0.000 0.290 72 H C 1.731 176.972 175.328 -0.145 0.000 1.111 72 H CA 2.199 58.141 56.048 -0.176 0.000 1.226 72 H CB -0.668 29.010 29.762 -0.140 0.000 1.355 72 H HN 0.661 nan 8.280 nan 0.000 0.485 73 T N -1.237 113.317 114.554 -0.001 0.000 3.223 73 T HA 0.085 4.435 4.350 -0.000 0.000 0.259 73 T C 0.201 174.915 174.700 0.023 0.000 1.015 73 T CA -0.267 61.837 62.100 0.007 0.000 0.908 73 T CB -0.039 68.859 68.868 0.050 0.000 1.054 73 T HN 0.026 nan 8.240 nan 0.000 0.567 74 D N 0.737 121.129 120.400 -0.014 0.000 2.352 74 D HA 0.215 4.854 4.640 -0.000 0.000 0.245 74 D C 0.477 176.825 176.300 0.080 0.000 1.224 74 D CA -1.139 52.909 54.000 0.081 0.000 0.879 74 D CB 0.030 40.883 40.800 0.088 0.000 1.057 74 D HN 0.160 nan 8.370 nan 0.000 0.491 75 F N 3.519 123.498 119.950 0.047 0.000 2.171 75 F HA -0.185 4.342 4.527 0.000 0.000 0.300 75 F C 2.126 177.934 175.800 0.014 0.000 1.090 75 F CA 0.943 58.958 58.000 0.025 0.000 1.293 75 F CB 0.036 39.054 39.000 0.030 0.000 1.013 75 F HN 0.434 nan 8.300 nan 0.000 0.486 76 N N 0.133 118.984 118.700 0.252 0.000 2.022 76 N HA -0.259 4.481 4.740 -0.000 0.000 0.194 76 N C 2.251 177.734 175.510 -0.046 0.000 1.057 76 N CA 1.925 55.065 53.050 0.150 0.000 0.849 76 N CB -1.101 37.501 38.487 0.192 0.000 1.044 76 N HN 0.413 nan 8.380 nan 0.000 0.424 77 C N 1.204 120.431 119.300 -0.122 0.000 2.425 77 C HA 0.067 4.527 4.460 -0.000 0.000 0.277 77 C C 2.883 177.746 174.990 -0.211 0.000 1.280 77 C CA 0.238 59.029 59.018 -0.378 0.000 1.744 77 C CB -1.420 26.215 27.740 -0.175 0.000 1.989 77 C HN 0.488 nan 8.230 nan 0.000 0.491 78 L N 0.453 121.587 121.223 -0.149 0.000 2.131 78 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 78 L C 2.759 179.541 176.870 -0.147 0.000 1.092 78 L CA 1.613 56.349 54.840 -0.173 0.000 0.759 78 L CB -0.856 41.052 42.059 -0.251 0.000 0.903 78 L HN 0.378 nan 8.230 nan 0.000 0.435 79 S N -0.366 115.271 115.700 -0.106 0.000 2.368 79 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 79 S C 2.061 176.699 174.600 0.064 0.000 1.029 79 S CA 0.887 59.084 58.200 -0.006 0.000 0.988 79 S CB -0.045 63.214 63.200 0.098 0.000 0.838 79 S HN 0.163 nan 8.310 nan 0.000 0.462 80 V N 1.405 121.335 119.914 0.026 0.000 2.343 80 V HA -0.129 3.991 4.120 -0.000 0.000 0.247 80 V C 2.289 178.510 176.094 0.213 0.000 1.051 80 V CA 1.348 63.742 62.300 0.156 0.000 1.036 80 V CB -0.754 31.061 31.823 -0.014 0.000 0.654 80 V HN 0.314 nan 8.190 nan 0.000 0.451 81 V N -0.264 119.681 119.914 0.052 0.000 2.261 81 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 81 V C 2.559 178.656 176.094 0.004 0.000 1.047 81 V CA 2.288 64.598 62.300 0.017 0.000 1.015 81 V CB -0.663 31.121 31.823 -0.066 0.000 0.642 81 V HN 0.552 nan 8.190 nan 0.000 0.446 82 Q N -0.781 119.013 119.800 -0.009 0.000 2.096 82 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 82 Q C 2.228 178.247 176.000 0.032 0.000 0.982 82 Q CA 2.382 58.173 55.803 -0.020 0.000 0.850 82 Q CB -0.407 28.312 28.738 -0.032 0.000 0.901 82 Q HN 0.754 nan 8.270 nan 0.000 0.422 83 Y N 0.527 120.810 120.300 -0.027 0.000 2.145 83 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 83 Y C 2.183 178.006 175.900 -0.127 0.000 1.145 83 Y CA 1.980 60.057 58.100 -0.038 0.000 1.148 83 Y CB -0.629 37.858 38.460 0.045 0.000 0.981 83 Y HN 0.171 nan 8.280 nan 0.000 0.507 84 A N -0.955 121.805 122.820 -0.101 0.000 1.972 84 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 84 A C 2.249 179.684 177.584 -0.247 0.000 1.169 84 A CA 2.017 53.875 52.037 -0.299 0.000 0.635 84 A CB -1.091 17.887 19.000 -0.036 0.000 0.810 84 A HN 0.363 nan 8.150 nan 0.000 0.446 85 V N -0.174 119.640 119.914 -0.167 0.000 2.403 85 V HA -0.080 4.040 4.120 -0.000 0.000 0.239 85 V C 1.780 177.775 176.094 -0.164 0.000 1.041 85 V CA 1.794 63.997 62.300 -0.162 0.000 1.051 85 V CB -0.598 31.132 31.823 -0.156 0.000 0.704 85 V HN 0.424 nan 8.190 nan 0.000 0.472 86 D N -0.284 120.028 120.400 -0.146 0.000 2.317 86 D HA -0.033 4.607 4.640 -0.000 0.000 0.211 86 D C 1.658 177.865 176.300 -0.155 0.000 0.966 86 D CA 0.816 54.742 54.000 -0.123 0.000 0.876 86 D CB 0.432 41.184 40.800 -0.080 0.000 0.927 86 D HN 0.348 nan 8.370 nan 0.000 0.519 87 V N -0.424 119.334 119.914 -0.260 0.000 2.996 87 V HA 0.092 4.212 4.120 -0.000 0.000 0.235 87 V C 2.016 177.866 176.094 -0.407 0.000 1.205 87 V CA 0.183 62.279 62.300 -0.341 0.000 1.225 87 V CB 0.251 31.784 31.823 -0.484 0.000 0.995 87 V HN 0.066 nan 8.190 nan 0.000 0.484 88 L N -0.085 120.818 121.223 -0.533 0.000 2.509 88 L HA 0.182 4.522 4.340 -0.000 0.000 0.222 88 L C 0.985 177.699 176.870 -0.261 0.000 1.123 88 L CA 0.239 54.810 54.840 -0.448 0.000 0.856 88 L CB -0.124 41.567 42.059 -0.614 0.000 0.985 88 L HN 0.251 nan 8.230 nan 0.000 0.456 89 K N -0.052 120.216 120.400 -0.220 0.000 3.209 89 K HA -0.173 4.147 4.320 -0.000 0.000 0.289 89 K C 0.096 176.632 176.600 -0.107 0.000 1.191 89 K CA 0.690 56.894 56.287 -0.138 0.000 0.851 89 K CB -2.462 29.980 32.500 -0.096 0.000 1.242 89 K HN 0.335 nan 8.250 nan 0.000 0.480 90 I N 1.433 121.926 120.570 -0.128 0.000 2.815 90 I HA -0.132 4.038 4.170 -0.000 0.000 0.291 90 I C 1.549 177.612 176.117 -0.091 0.000 1.209 90 I CA 0.887 62.143 61.300 -0.073 0.000 1.431 90 I CB 0.269 38.239 38.000 -0.052 0.000 1.351 90 I HN 0.141 nan 8.210 nan 0.000 0.585 91 E N 4.304 124.435 120.200 -0.116 0.000 2.526 91 E HA 0.178 4.528 4.350 -0.000 0.000 0.208 91 E C -0.610 175.680 176.600 -0.518 0.000 0.997 91 E CA 0.003 56.235 56.400 -0.281 0.000 0.961 91 E CB 0.487 29.992 29.700 -0.324 0.000 1.030 91 E HN 0.505 nan 8.360 nan 0.000 0.483 92 H N 0.461 119.548 119.070 0.027 0.000 2.840 92 H HA 0.415 4.971 4.556 -0.000 0.000 0.340 92 H C -0.737 174.687 175.328 0.159 0.000 1.004 92 H CA -0.502 55.633 56.048 0.146 0.000 1.288 92 H CB 1.620 31.503 29.762 0.201 0.000 1.607 92 H HN -0.037 nan 8.280 nan 0.000 0.522 93 I N 5.099 125.792 120.570 0.206 0.000 2.410 93 I HA 0.308 4.478 4.170 -0.000 0.000 0.286 93 I C -0.170 175.967 176.117 0.032 0.000 1.009 93 I CA -0.428 60.937 61.300 0.108 0.000 1.111 93 I CB 1.721 39.722 38.000 0.001 0.000 1.262 93 I HN 0.309 nan 8.210 nan 0.000 0.443 94 I N 6.947 127.474 120.570 -0.072 0.000 2.404 94 I HA 0.449 4.619 4.170 -0.000 0.000 0.293 94 I C -0.334 175.427 176.117 -0.594 0.000 0.992 94 I CA -0.555 60.467 61.300 -0.463 0.000 1.149 94 I CB 1.943 39.463 38.000 -0.801 0.000 1.315 94 I HN 0.378 nan 8.210 nan 0.000 0.446 95 I N 5.746 125.974 120.570 -0.569 0.000 2.339 95 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 95 I C -0.633 175.174 176.117 -0.518 0.000 0.994 95 I CA -0.378 60.661 61.300 -0.434 0.000 1.191 95 I CB 1.629 39.491 38.000 -0.231 0.000 1.343 95 I HN 0.553 nan 8.210 nan 0.000 0.458 96 C N 6.038 125.044 119.300 -0.490 0.000 2.346 96 C HA 0.800 5.260 4.460 -0.000 0.000 0.326 96 C C 0.683 175.636 174.990 -0.062 0.000 1.224 96 C CA -0.198 58.654 59.018 -0.275 0.000 1.408 96 C CB -0.080 27.453 27.740 -0.345 0.000 2.089 96 C HN 0.959 nan 8.230 nan 0.000 0.456 97 G N 3.065 111.815 108.800 -0.083 0.000 2.583 97 G HA2 0.777 4.737 3.960 -0.000 0.000 0.280 97 G HA3 0.777 4.737 3.960 -0.000 0.000 0.280 97 G C -1.014 173.715 174.900 -0.286 0.000 1.376 97 G CA -0.202 44.788 45.100 -0.183 0.000 1.043 97 G HN 1.132 nan 8.290 nan 0.000 0.538 98 H N -3.399 115.473 119.070 -0.329 0.000 3.060 98 H HA 0.538 5.094 4.556 -0.000 0.000 0.330 98 H C -0.134 175.038 175.328 -0.260 0.000 1.305 98 H CA -0.414 55.304 56.048 -0.549 0.000 1.209 98 H CB 0.233 29.480 29.762 -0.858 0.000 1.913 98 H HN 0.723 nan 8.280 nan 0.000 0.534 99 T N -0.740 113.804 114.554 -0.017 0.000 2.813 99 T HA 0.169 4.519 4.350 -0.000 0.000 0.297 99 T C 0.539 175.329 174.700 0.152 0.000 1.036 99 T CA 0.023 62.139 62.100 0.027 0.000 1.044 99 T CB 0.231 69.130 68.868 0.052 0.000 0.993 99 T HN 1.090 nan 8.240 nan 0.000 0.535 100 N N -0.629 118.136 118.700 0.108 0.000 2.667 100 N HA -0.184 4.556 4.740 -0.000 0.000 0.263 100 N C -0.697 174.976 175.510 0.271 0.000 1.038 100 N CA 0.553 53.745 53.050 0.236 0.000 0.749 100 N CB -1.524 37.082 38.487 0.199 0.000 0.892 100 N HN 0.941 nan 8.380 nan 0.000 0.546 101 C N 1.129 120.478 119.300 0.080 0.000 2.295 101 C HA 0.777 5.237 4.460 -0.000 0.000 0.331 101 C C 2.142 177.207 174.990 0.125 0.000 1.280 101 C CA 0.048 59.135 59.018 0.115 0.000 1.746 101 C CB 0.107 27.640 27.740 -0.346 0.000 2.328 101 C HN 0.703 nan 8.230 nan 0.000 0.521 102 G N 4.001 112.935 108.800 0.223 0.000 2.446 102 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.217 102 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.217 102 G C 1.600 176.572 174.900 0.120 0.000 1.168 102 G CA 1.166 46.382 45.100 0.193 0.000 0.771 102 G HN 1.102 nan 8.290 nan 0.000 0.551 103 G N 1.108 109.955 108.800 0.079 0.000 2.440 103 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 103 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 103 G C 1.674 176.582 174.900 0.012 0.000 1.154 103 G CA 0.996 46.137 45.100 0.067 0.000 0.767 103 G HN 0.322 nan 8.290 nan 0.000 0.552 104 I N 0.780 121.293 120.570 -0.094 0.000 2.179 104 I HA -0.126 4.044 4.170 -0.000 0.000 0.242 104 I C 2.504 178.501 176.117 -0.199 0.000 1.088 104 I CA 1.168 62.348 61.300 -0.200 0.000 1.357 104 I CB -1.429 36.364 38.000 -0.345 0.000 1.051 104 I HN 0.219 nan 8.210 nan 0.000 0.409 105 H N 0.985 120.025 119.070 -0.051 0.000 2.319 105 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 105 H C 2.293 177.611 175.328 -0.016 0.000 1.092 105 H CA 1.737 57.758 56.048 -0.044 0.000 1.302 105 H CB -0.333 29.419 29.762 -0.017 0.000 1.373 105 H HN 0.309 nan 8.280 nan 0.000 0.497 106 A N 1.226 124.128 122.820 0.137 0.000 1.940 106 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 106 A C 2.712 180.351 177.584 0.093 0.000 1.176 106 A CA 1.857 53.956 52.037 0.105 0.000 0.631 106 A CB -0.828 18.232 19.000 0.099 0.000 0.814 106 A HN 0.451 nan 8.150 nan 0.000 0.446 107 A N -0.617 122.245 122.820 0.070 0.000 1.933 107 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 107 A C 2.193 179.838 177.584 0.101 0.000 1.175 107 A CA 1.753 53.840 52.037 0.083 0.000 0.628 107 A CB -0.493 18.538 19.000 0.051 0.000 0.814 107 A HN 0.549 nan 8.150 nan 0.000 0.444 108 M N -0.461 119.135 119.600 -0.006 0.000 2.447 108 M HA 0.140 4.620 4.480 -0.000 0.000 0.264 108 M C 1.116 177.501 176.300 0.141 0.000 1.095 108 M CA 0.389 55.652 55.300 -0.062 0.000 1.125 108 M CB -0.277 32.114 32.600 -0.348 0.000 1.389 108 M HN 0.380 nan 8.290 nan 0.000 0.459 109 A N 0.751 123.644 122.820 0.122 0.000 2.340 109 A HA 0.100 4.420 4.320 -0.000 0.000 0.268 109 A C 0.527 178.194 177.584 0.139 0.000 1.100 109 A CA -0.443 51.669 52.037 0.125 0.000 0.803 109 A CB 0.326 19.382 19.000 0.093 0.000 1.043 109 A HN 0.239 nan 8.150 nan 0.000 0.488 110 D N 0.807 121.280 120.400 0.123 0.000 2.234 110 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 110 D C -0.042 176.305 176.300 0.078 0.000 0.962 110 D CA 0.797 54.860 54.000 0.104 0.000 0.855 110 D CB 0.064 40.916 40.800 0.087 0.000 0.951 110 D HN 0.561 nan 8.370 nan 0.000 0.500 111 K N 2.131 122.573 120.400 0.070 0.000 2.441 111 K HA -0.077 4.243 4.320 -0.000 0.000 0.273 111 K C -0.149 176.485 176.600 0.056 0.000 1.090 111 K CA 0.154 56.474 56.287 0.055 0.000 1.158 111 K CB 0.139 32.669 32.500 0.050 0.000 0.847 111 K HN -0.021 nan 8.250 nan 0.000 0.483 112 D N 4.066 124.494 120.400 0.047 0.000 2.344 112 D HA 0.019 4.659 4.640 -0.000 0.000 0.253 112 D C 0.460 176.785 176.300 0.042 0.000 1.255 112 D CA -0.084 53.944 54.000 0.045 0.000 0.894 112 D CB 0.435 41.257 40.800 0.036 0.000 1.067 112 D HN 0.391 nan 8.370 nan 0.000 0.492 113 L N 3.129 124.381 121.223 0.049 0.000 2.592 113 L HA 0.368 4.708 4.340 -0.000 0.000 0.227 113 L C 1.451 178.344 176.870 0.039 0.000 1.127 113 L CA 0.016 54.882 54.840 0.043 0.000 0.884 113 L CB -0.926 41.163 42.059 0.050 0.000 1.065 113 L HN 0.684 nan 8.230 nan 0.000 0.457 114 G N 0.298 109.122 108.800 0.041 0.000 2.416 114 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.203 114 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.203 114 G C 0.126 175.054 174.900 0.048 0.000 1.227 114 G CA -0.122 45.000 45.100 0.037 0.000 1.041 114 G HN -0.046 nan 8.290 nan 0.000 0.546 115 L N 0.234 121.483 121.223 0.043 0.000 2.021 115 L HA -0.056 4.284 4.340 -0.000 0.000 0.215 115 L C 2.777 179.701 176.870 0.090 0.000 1.074 115 L CA 3.228 58.103 54.840 0.057 0.000 0.760 115 L CB -0.601 41.481 42.059 0.039 0.000 0.889 115 L HN 0.865 nan 8.230 nan 0.000 0.433 116 I N -0.067 120.548 120.570 0.074 0.000 2.315 116 I HA -0.342 3.828 4.170 -0.000 0.000 0.251 116 I C 2.024 178.245 176.117 0.174 0.000 1.125 116 I CA 1.541 62.907 61.300 0.110 0.000 1.392 116 I CB -0.600 37.437 38.000 0.061 0.000 1.065 116 I HN 0.395 nan 8.210 nan 0.000 0.424 117 N N 1.093 119.867 118.700 0.123 0.000 2.205 117 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 117 N C 1.525 177.104 175.510 0.115 0.000 1.015 117 N CA 1.360 54.479 53.050 0.115 0.000 0.862 117 N CB -0.472 38.063 38.487 0.079 0.000 0.986 117 N HN 0.497 nan 8.380 nan 0.000 0.429 118 N N -0.410 118.364 118.700 0.124 0.000 2.188 118 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 118 N C 1.547 177.145 175.510 0.147 0.000 1.018 118 N CA 0.607 53.715 53.050 0.096 0.000 0.858 118 N CB -0.393 38.157 38.487 0.106 0.000 0.989 118 N HN 0.477 nan 8.380 nan 0.000 0.426 119 W N 2.189 123.522 121.300 0.056 0.000 2.363 119 W HA -0.023 4.637 4.660 0.000 0.000 0.296 119 W C 1.207 177.805 176.519 0.132 0.000 1.212 119 W CA 0.673 58.091 57.345 0.121 0.000 1.260 119 W CB -0.035 29.481 29.460 0.093 0.000 1.131 119 W HN 0.008 nan 8.180 nan 0.000 0.530 120 L N 0.587 121.963 121.223 0.255 0.000 2.554 120 L HA -0.100 4.240 4.340 -0.000 0.000 0.226 120 L C 2.300 179.204 176.870 0.057 0.000 1.137 120 L CA -0.045 54.886 54.840 0.151 0.000 0.863 120 L CB -0.673 41.495 42.059 0.182 0.000 0.985 120 L HN -0.083 nan 8.230 nan 0.000 0.451 121 L N -0.673 120.534 121.223 -0.027 0.000 2.191 121 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 121 L C 2.681 179.469 176.870 -0.136 0.000 1.103 121 L CA 0.860 55.644 54.840 -0.094 0.000 0.769 121 L CB -0.641 41.308 42.059 -0.183 0.000 0.908 121 L HN 0.421 nan 8.230 nan 0.000 0.438 122 H N -0.286 118.735 119.070 -0.081 0.000 2.387 122 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 122 H C 2.283 177.586 175.328 -0.041 0.000 1.090 122 H CA 1.273 57.252 56.048 -0.115 0.000 1.332 122 H CB 0.214 29.814 29.762 -0.269 0.000 1.386 122 H HN 0.257 nan 8.280 nan 0.000 0.516 123 I N 0.729 121.353 120.570 0.090 0.000 2.286 123 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 123 I C 2.411 178.643 176.117 0.191 0.000 1.104 123 I CA 0.852 62.214 61.300 0.104 0.000 1.397 123 I CB -0.747 37.294 38.000 0.068 0.000 1.072 123 I HN 0.139 nan 8.210 nan 0.000 0.417 124 R N 0.692 121.318 120.500 0.210 0.000 2.152 124 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 124 R C 1.786 178.257 176.300 0.286 0.000 1.117 124 R CA 1.275 57.578 56.100 0.339 0.000 0.981 124 R CB -0.184 30.268 30.300 0.253 0.000 0.870 124 R HN 0.392 nan 8.270 nan 0.000 0.451 125 D N 0.590 121.093 120.400 0.171 0.000 2.117 125 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 125 D C 1.844 178.288 176.300 0.239 0.000 0.982 125 D CA 1.027 55.118 54.000 0.152 0.000 0.828 125 D CB -0.071 40.778 40.800 0.081 0.000 0.967 125 D HN 0.215 nan 8.370 nan 0.000 0.464 126 I N -0.006 120.712 120.570 0.246 0.000 2.286 126 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 126 I C 2.291 178.655 176.117 0.410 0.000 1.115 126 I CA 0.527 62.002 61.300 0.292 0.000 1.392 126 I CB -0.075 38.071 38.000 0.242 0.000 1.065 126 I HN 0.125 nan 8.210 nan 0.000 0.418 127 W N 1.631 123.033 121.300 0.170 0.000 2.355 127 W HA -0.285 4.375 4.660 -0.000 0.000 0.309 127 W C 2.353 178.969 176.519 0.161 0.000 1.206 127 W CA 1.203 58.641 57.345 0.155 0.000 1.284 127 W CB -1.021 28.510 29.460 0.118 0.000 1.145 127 W HN 0.173 nan 8.180 nan 0.000 0.502 128 F N 1.874 121.889 119.950 0.107 0.000 2.186 128 F HA -0.133 4.394 4.527 0.000 0.000 0.299 128 F C 2.517 178.304 175.800 -0.020 0.000 1.090 128 F CA 2.615 60.571 58.000 -0.074 0.000 1.307 128 F CB -0.643 38.295 39.000 -0.103 0.000 1.019 128 F HN -0.137 nan 8.300 nan 0.000 0.489 129 K N -0.853 119.637 120.400 0.150 0.000 2.209 129 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 129 K C 0.609 177.009 176.600 -0.334 0.000 1.048 129 K CA 1.488 57.724 56.287 -0.084 0.000 0.940 129 K CB -0.255 32.178 32.500 -0.111 0.000 0.729 129 K HN 0.384 nan 8.250 nan 0.000 0.451 130 H N -1.297 117.817 119.070 0.072 0.000 2.467 130 H HA 0.145 4.701 4.556 -0.000 0.000 0.275 130 H C 1.187 176.557 175.328 0.071 0.000 1.131 130 H CA 0.227 56.314 56.048 0.066 0.000 0.989 130 H CB 0.945 30.765 29.762 0.097 0.000 1.696 130 H HN 0.346 nan 8.280 nan 0.000 0.574 131 G N -0.115 108.678 108.800 -0.013 0.000 2.440 131 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 131 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 131 G C 1.438 176.367 174.900 0.048 0.000 1.154 131 G CA 0.627 45.682 45.100 -0.077 0.000 0.767 131 G HN 0.505 nan 8.290 nan 0.000 0.552 132 H N -0.222 118.794 119.070 -0.090 0.000 2.293 132 H HA -0.009 4.547 4.556 -0.000 0.000 0.300 132 H C 2.525 177.859 175.328 0.010 0.000 1.082 132 H CA 1.111 57.130 56.048 -0.048 0.000 1.308 132 H CB -0.026 29.702 29.762 -0.056 0.000 1.375 132 H HN 0.280 nan 8.280 nan 0.000 0.495 133 L N 0.667 121.933 121.223 0.071 0.000 1.944 133 L HA -0.254 4.086 4.340 -0.000 0.000 0.218 133 L C 2.460 179.356 176.870 0.044 0.000 1.075 133 L CA 1.584 56.423 54.840 -0.002 0.000 0.767 133 L CB -0.517 41.568 42.059 0.043 0.000 0.890 133 L HN 0.341 nan 8.230 nan 0.000 0.434 134 L N -0.111 121.184 121.223 0.121 0.000 2.089 134 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 134 L C 2.604 179.567 176.870 0.154 0.000 1.079 134 L CA 1.426 56.356 54.840 0.150 0.000 0.758 134 L CB -1.300 40.933 42.059 0.290 0.000 0.891 134 L HN 0.538 nan 8.230 nan 0.000 0.433 135 G N -0.097 108.798 108.800 0.159 0.000 2.421 135 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 135 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 135 G C 1.632 176.584 174.900 0.086 0.000 1.171 135 G CA 0.602 45.782 45.100 0.134 0.000 0.775 135 G HN 0.320 nan 8.290 nan 0.000 0.543 136 K N -0.663 119.767 120.400 0.050 0.000 2.281 136 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 136 K C 1.113 177.719 176.600 0.009 0.000 1.046 136 K CA -0.176 56.115 56.287 0.007 0.000 0.938 136 K CB -0.162 32.297 32.500 -0.069 0.000 0.737 136 K HN 0.236 nan 8.250 nan 0.000 0.458 137 L N 0.132 121.368 121.223 0.021 0.000 2.475 137 L HA 0.037 4.377 4.340 -0.000 0.000 0.250 137 L C 0.218 177.103 176.870 0.025 0.000 1.224 137 L CA 0.437 55.285 54.840 0.014 0.000 0.821 137 L CB 1.065 43.131 42.059 0.011 0.000 1.141 137 L HN -0.166 nan 8.230 nan 0.000 0.494 138 S N 0.616 116.325 115.700 0.016 0.000 2.541 138 S HA 0.433 4.903 4.470 -0.000 0.000 0.283 138 S C -1.831 172.783 174.600 0.024 0.000 1.196 138 S CA -1.447 56.766 58.200 0.021 0.000 1.062 138 S CB 1.189 64.396 63.200 0.012 0.000 1.009 138 S HN 0.507 nan 8.310 nan 0.000 0.502 139 P HA -0.219 nan 4.420 nan 0.000 0.214 139 P C 1.107 178.422 177.300 0.025 0.000 1.164 139 P CA 1.474 64.597 63.100 0.039 0.000 0.942 139 P CB -0.040 31.685 31.700 0.042 0.000 0.791 140 E N -0.719 119.494 120.200 0.022 0.000 2.520 140 E HA -0.153 4.197 4.350 -0.000 0.000 0.201 140 E C 0.968 177.576 176.600 0.013 0.000 1.122 140 E CA 1.085 57.498 56.400 0.020 0.000 0.896 140 E CB -0.584 29.126 29.700 0.017 0.000 0.891 140 E HN 0.234 nan 8.360 nan 0.000 0.533 141 K N 0.411 120.812 120.400 0.002 0.000 2.436 141 K HA 0.232 4.552 4.320 -0.000 0.000 0.198 141 K C 1.986 178.563 176.600 -0.038 0.000 1.174 141 K CA 0.018 56.297 56.287 -0.013 0.000 0.951 141 K CB 0.211 32.704 32.500 -0.011 0.000 1.040 141 K HN 0.061 nan 8.250 nan 0.000 0.536 142 R N 1.335 121.810 120.500 -0.041 0.000 2.112 142 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 142 R C 2.303 178.504 176.300 -0.165 0.000 1.137 142 R CA 1.963 58.010 56.100 -0.088 0.000 0.944 142 R CB -0.690 29.559 30.300 -0.084 0.000 0.857 142 R HN 0.149 nan 8.270 nan 0.000 0.435 143 A N 1.556 124.279 122.820 -0.161 0.000 1.927 143 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 143 A C 1.599 179.052 177.584 -0.220 0.000 1.185 143 A CA 2.195 54.089 52.037 -0.238 0.000 0.639 143 A CB -0.516 18.368 19.000 -0.194 0.000 0.820 143 A HN 0.243 nan 8.150 nan 0.000 0.451 144 D N -1.571 118.748 120.400 -0.135 0.000 2.183 144 D HA -0.056 4.584 4.640 -0.000 0.000 0.203 144 D C 1.777 178.010 176.300 -0.113 0.000 0.969 144 D CA 1.324 55.256 54.000 -0.112 0.000 0.842 144 D CB -0.265 40.499 40.800 -0.060 0.000 0.957 144 D HN 0.409 nan 8.370 nan 0.000 0.484 145 M N 0.334 119.868 119.600 -0.110 0.000 2.156 145 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 145 M C 1.665 177.885 176.300 -0.134 0.000 1.067 145 M CA 0.951 56.188 55.300 -0.105 0.000 1.131 145 M CB -0.339 32.211 32.600 -0.085 0.000 1.368 145 M HN 0.037 nan 8.290 nan 0.000 0.416 146 L N -0.537 120.584 121.223 -0.170 0.000 2.201 146 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 146 L C 1.885 178.658 176.870 -0.162 0.000 1.105 146 L CA 1.888 56.618 54.840 -0.182 0.000 0.775 146 L CB -1.157 40.728 42.059 -0.289 0.000 0.913 146 L HN 0.340 nan 8.230 nan 0.000 0.440 147 T N -0.489 113.957 114.554 -0.180 0.000 2.821 147 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 147 T C 1.860 176.480 174.700 -0.133 0.000 1.046 147 T CA 1.680 63.672 62.100 -0.180 0.000 1.139 147 T CB -0.040 68.702 68.868 -0.211 0.000 0.871 147 T HN 0.363 nan 8.240 nan 0.000 0.454 148 K N 0.587 120.921 120.400 -0.110 0.000 2.031 148 K HA 0.151 4.471 4.320 -0.000 0.000 0.205 148 K C 2.218 178.772 176.600 -0.077 0.000 1.049 148 K CA 0.900 57.142 56.287 -0.075 0.000 0.939 148 K CB -0.236 32.226 32.500 -0.063 0.000 0.717 148 K HN 0.261 nan 8.250 nan 0.000 0.438 149 I N 1.815 122.316 120.570 -0.115 0.000 2.264 149 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 149 I C 2.261 178.348 176.117 -0.051 0.000 1.111 149 I CA 1.140 62.352 61.300 -0.146 0.000 1.382 149 I CB -0.385 37.464 38.000 -0.253 0.000 1.060 149 I HN 0.249 nan 8.210 nan 0.000 0.418 150 N N 0.867 119.540 118.700 -0.045 0.000 2.069 150 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 150 N C 1.770 177.277 175.510 -0.004 0.000 1.031 150 N CA 1.509 54.551 53.050 -0.013 0.000 0.852 150 N CB -0.252 38.203 38.487 -0.053 0.000 1.018 150 N HN 0.074 nan 8.380 nan 0.000 0.423 151 V N 0.765 120.662 119.914 -0.029 0.000 2.332 151 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 151 V C 2.395 178.507 176.094 0.029 0.000 1.055 151 V CA 1.946 64.233 62.300 -0.021 0.000 1.038 151 V CB -1.228 30.577 31.823 -0.030 0.000 0.651 151 V HN 0.517 nan 8.190 nan 0.000 0.450 152 A N -0.455 122.397 122.820 0.054 0.000 1.865 152 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 152 A C 2.184 179.910 177.584 0.236 0.000 1.191 152 A CA 1.777 53.892 52.037 0.130 0.000 0.623 152 A CB -0.492 18.553 19.000 0.075 0.000 0.826 152 A HN 0.533 nan 8.150 nan 0.000 0.444 153 E N -0.149 120.185 120.200 0.223 0.000 2.153 153 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 153 E C 2.180 178.872 176.600 0.152 0.000 0.988 153 E CA 1.156 57.711 56.400 0.258 0.000 0.811 153 E CB -0.307 29.530 29.700 0.229 0.000 0.746 153 E HN 0.622 nan 8.360 nan 0.000 0.466 154 Q N 0.220 120.064 119.800 0.072 0.000 2.083 154 Q HA -0.045 4.295 4.340 -0.000 0.000 0.198 154 Q C 2.517 178.527 176.000 0.016 0.000 0.969 154 Q CA 0.627 56.434 55.803 0.005 0.000 0.838 154 Q CB -0.589 28.131 28.738 -0.030 0.000 0.900 154 Q HN 0.180 nan 8.270 nan 0.000 0.436 155 V N 0.670 120.615 119.914 0.051 0.000 2.343 155 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 155 V C 2.113 178.273 176.094 0.110 0.000 1.051 155 V CA 1.755 64.088 62.300 0.055 0.000 1.036 155 V CB -0.797 31.075 31.823 0.082 0.000 0.654 155 V HN 0.235 nan 8.190 nan 0.000 0.451 156 Y N 2.046 122.326 120.300 -0.032 0.000 2.128 156 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 156 Y C 2.552 178.394 175.900 -0.098 0.000 1.154 156 Y CA 1.790 59.803 58.100 -0.145 0.000 1.149 156 Y CB -0.595 37.594 38.460 -0.451 0.000 0.976 156 Y HN 0.307 nan 8.280 nan 0.000 0.505 157 N N 0.253 118.923 118.700 -0.051 0.000 2.104 157 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 157 N C 1.931 177.384 175.510 -0.095 0.000 1.024 157 N CA 1.512 54.517 53.050 -0.076 0.000 0.853 157 N CB -0.859 37.577 38.487 -0.086 0.000 1.008 157 N HN 0.426 nan 8.380 nan 0.000 0.424 158 L N 0.892 122.065 121.223 -0.083 0.000 2.046 158 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 158 L C 2.008 178.787 176.870 -0.151 0.000 1.077 158 L CA 1.769 56.543 54.840 -0.110 0.000 0.747 158 L CB -1.030 40.973 42.059 -0.093 0.000 0.896 158 L HN 0.146 nan 8.230 nan 0.000 0.432 159 G N -1.005 107.739 108.800 -0.093 0.000 2.471 159 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 159 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 159 G C 1.667 176.511 174.900 -0.093 0.000 1.125 159 G CA 0.523 45.597 45.100 -0.042 0.000 0.775 159 G HN 0.416 nan 8.290 nan 0.000 0.548 160 R N 0.421 120.808 120.500 -0.188 0.000 2.297 160 R HA 0.110 4.450 4.340 -0.000 0.000 0.197 160 R C 1.159 177.349 176.300 -0.184 0.000 0.943 160 R CA 0.478 56.447 56.100 -0.220 0.000 1.038 160 R CB -0.024 30.056 30.300 -0.366 0.000 0.957 160 R HN 0.393 nan 8.270 nan 0.000 0.484 161 T N -1.445 113.003 114.554 -0.177 0.000 2.856 161 T HA -0.020 4.330 4.350 -0.000 0.000 0.306 161 T C 1.498 176.097 174.700 -0.170 0.000 1.062 161 T CA -0.052 61.949 62.100 -0.166 0.000 1.083 161 T CB 1.556 70.322 68.868 -0.171 0.000 0.984 161 T HN 0.139 nan 8.240 nan 0.000 0.542 162 S N 1.627 117.239 115.700 -0.147 0.000 2.428 162 S HA -0.073 4.397 4.470 -0.000 0.000 0.230 162 S C 1.940 176.454 174.600 -0.145 0.000 1.014 162 S CA 0.501 58.625 58.200 -0.126 0.000 0.957 162 S CB -0.864 62.273 63.200 -0.105 0.000 0.784 162 S HN 0.707 nan 8.310 nan 0.000 0.499 163 I N 1.454 121.924 120.570 -0.166 0.000 2.127 163 I HA -0.146 4.024 4.170 -0.000 0.000 0.241 163 I C 2.513 178.483 176.117 -0.245 0.000 1.075 163 I CA 1.197 62.391 61.300 -0.178 0.000 1.334 163 I CB -0.531 37.365 38.000 -0.173 0.000 1.040 163 I HN 0.197 nan 8.210 nan 0.000 0.405 164 V N 0.661 120.374 119.914 -0.334 0.000 2.323 164 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 164 V C 2.452 178.178 176.094 -0.613 0.000 1.041 164 V CA 1.673 63.624 62.300 -0.581 0.000 1.025 164 V CB -0.653 30.741 31.823 -0.714 0.000 0.656 164 V HN 0.347 nan 8.190 nan 0.000 0.451 165 K N 0.042 120.245 120.400 -0.328 0.000 2.044 165 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 165 K C 2.420 179.016 176.600 -0.007 0.000 1.049 165 K CA 1.888 58.149 56.287 -0.043 0.000 0.927 165 K CB -0.415 32.087 32.500 0.004 0.000 0.713 165 K HN 0.357 nan 8.250 nan 0.000 0.443 166 S N 0.662 116.314 115.700 -0.079 0.000 2.382 166 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 166 S C 2.061 176.632 174.600 -0.049 0.000 1.027 166 S CA 1.167 59.338 58.200 -0.049 0.000 0.991 166 S CB -0.175 62.984 63.200 -0.069 0.000 0.823 166 S HN 0.444 nan 8.310 nan 0.000 0.469 167 A N 1.201 123.940 122.820 -0.135 0.000 1.877 167 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 167 A C 1.887 179.478 177.584 0.012 0.000 1.186 167 A CA 1.289 53.250 52.037 -0.127 0.000 0.620 167 A CB -0.841 18.000 19.000 -0.265 0.000 0.822 167 A HN 0.613 nan 8.150 nan 0.000 0.443 168 W N -0.029 121.239 121.300 -0.053 0.000 2.353 168 W HA -0.128 4.532 4.660 0.000 0.000 0.319 168 W C 2.276 178.771 176.519 -0.039 0.000 1.207 168 W CA 1.516 58.833 57.345 -0.048 0.000 1.291 168 W CB -1.284 28.148 29.460 -0.046 0.000 1.159 168 W HN 0.572 nan 8.180 nan 0.000 0.478 169 E N 1.370 121.699 120.200 0.215 0.000 2.136 169 E HA -0.271 4.079 4.350 -0.000 0.000 0.202 169 E C 1.890 178.528 176.600 0.063 0.000 1.019 169 E CA 2.364 58.827 56.400 0.105 0.000 0.819 169 E CB -0.494 29.247 29.700 0.068 0.000 0.739 169 E HN 0.405 nan 8.360 nan 0.000 0.458 170 R N -0.939 119.591 120.500 0.050 0.000 2.363 170 R HA 0.257 4.597 4.340 -0.000 0.000 0.236 170 R C 1.063 177.382 176.300 0.031 0.000 0.966 170 R CA 0.578 56.694 56.100 0.027 0.000 1.100 170 R CB -0.428 29.876 30.300 0.007 0.000 1.125 170 R HN 0.185 nan 8.270 nan 0.000 0.514 171 G N 0.942 109.775 108.800 0.054 0.000 2.176 171 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.252 171 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.252 171 G C -0.250 174.680 174.900 0.050 0.000 1.024 171 G CA 0.366 45.495 45.100 0.049 0.000 0.755 171 G HN 0.577 nan 8.290 nan 0.000 0.507 172 Q N -0.120 119.719 119.800 0.065 0.000 2.259 172 Q HA 0.459 4.799 4.340 -0.000 0.000 0.249 172 Q C 0.432 176.481 176.000 0.083 0.000 0.914 172 Q CA -0.613 55.213 55.803 0.039 0.000 0.904 172 Q CB 0.544 29.279 28.738 -0.006 0.000 1.213 172 Q HN 0.284 nan 8.270 nan 0.000 0.428 173 K N 3.554 123.975 120.400 0.035 0.000 2.297 173 K HA 0.307 4.627 4.320 -0.000 0.000 0.286 173 K C -1.491 175.115 176.600 0.010 0.000 1.053 173 K CA -0.302 56.008 56.287 0.038 0.000 0.940 173 K CB 0.390 32.884 32.500 -0.009 0.000 1.019 173 K HN 0.461 nan 8.250 nan 0.000 0.475 174 L N 2.866 124.150 121.223 0.102 0.000 2.676 174 L HA 0.254 4.594 4.340 -0.000 0.000 0.262 174 L C -1.509 175.477 176.870 0.192 0.000 0.932 174 L CA -0.070 54.797 54.840 0.044 0.000 0.932 174 L CB 1.900 43.924 42.059 -0.058 0.000 1.355 174 L HN 0.623 nan 8.230 nan 0.000 0.421 175 S N 4.670 120.363 115.700 -0.013 0.000 2.503 175 S HA 0.888 5.357 4.470 -0.000 0.000 0.301 175 S C -0.759 173.729 174.600 -0.186 0.000 1.087 175 S CA -0.870 57.323 58.200 -0.012 0.000 1.042 175 S CB 1.727 64.929 63.200 0.004 0.000 1.043 175 S HN 0.621 nan 8.310 nan 0.000 0.489 176 L N 3.425 124.516 121.223 -0.221 0.000 2.317 176 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 176 L C -0.280 176.316 176.870 -0.457 0.000 1.024 176 L CA -0.747 53.945 54.840 -0.246 0.000 0.810 176 L CB 1.077 43.121 42.059 -0.025 0.000 1.240 176 L HN 0.691 nan 8.230 nan 0.000 0.427 177 H N 1.554 120.576 119.070 -0.080 0.000 2.690 177 H HA 0.559 5.115 4.556 -0.000 0.000 0.368 177 H C -0.378 174.678 175.328 -0.454 0.000 1.150 177 H CA -0.834 55.086 56.048 -0.213 0.000 1.174 177 H CB 2.537 32.062 29.762 -0.395 0.000 1.684 177 H HN 0.739 nan 8.280 nan 0.000 0.538 178 G N 2.337 111.013 108.800 -0.207 0.000 2.883 178 G HA2 0.362 4.322 3.960 -0.000 0.000 0.285 178 G HA3 0.362 4.322 3.960 -0.000 0.000 0.285 178 G C -1.350 173.589 174.900 0.064 0.000 1.526 178 G CA -0.483 44.513 45.100 -0.173 0.000 1.062 178 G HN 0.308 nan 8.290 nan 0.000 0.550 179 W N 1.305 122.596 121.300 -0.015 0.000 2.850 179 W HA 0.779 5.439 4.660 0.000 0.000 0.349 179 W C -0.708 175.811 176.519 -0.001 0.000 1.133 179 W CA -1.401 55.950 57.345 0.010 0.000 1.117 179 W CB 1.797 31.277 29.460 0.033 0.000 1.442 179 W HN 0.267 nan 8.180 nan 0.000 0.575 180 V N 1.756 121.843 119.914 0.288 0.000 2.733 180 V HA 0.331 4.451 4.120 -0.000 0.000 0.306 180 V C -1.159 175.066 176.094 0.218 0.000 1.084 180 V CA -0.984 61.397 62.300 0.136 0.000 0.905 180 V CB 1.667 33.514 31.823 0.040 0.000 1.010 180 V HN 0.392 nan 8.190 nan 0.000 0.424 181 Y N 0.751 121.182 120.300 0.219 0.000 2.509 181 Y HA 0.776 5.326 4.550 -0.000 0.000 0.341 181 Y C -0.449 175.561 175.900 0.182 0.000 1.038 181 Y CA -1.695 56.532 58.100 0.210 0.000 1.089 181 Y CB 1.213 39.815 38.460 0.237 0.000 1.241 181 Y HN 0.597 nan 8.280 nan 0.000 0.468 182 D N 2.542 123.185 120.400 0.406 0.000 2.280 182 D HA 0.127 4.767 4.640 -0.000 0.000 0.243 182 D C 1.207 177.731 176.300 0.372 0.000 1.129 182 D CA -0.154 54.005 54.000 0.265 0.000 0.848 182 D CB 1.952 42.840 40.800 0.146 0.000 1.107 182 D HN 0.699 nan 8.370 nan 0.000 0.471 183 V N 2.318 122.424 119.914 0.320 0.000 2.982 183 V HA -0.160 3.960 4.120 -0.000 0.000 0.265 183 V C 1.357 177.551 176.094 0.166 0.000 1.122 183 V CA 1.058 63.535 62.300 0.295 0.000 1.143 183 V CB -0.536 31.404 31.823 0.195 0.000 0.726 183 V HN 0.429 nan 8.190 nan 0.000 0.507 184 N N 1.578 120.355 118.700 0.129 0.000 2.422 184 N HA -0.002 4.738 4.740 -0.000 0.000 0.181 184 N C 0.912 176.456 175.510 0.056 0.000 1.080 184 N CA 1.366 54.457 53.050 0.069 0.000 0.893 184 N CB 0.298 38.807 38.487 0.036 0.000 0.973 184 N HN 0.973 nan 8.380 nan 0.000 0.456 185 D N -3.284 117.176 120.400 0.099 0.000 2.475 185 D HA 0.095 4.735 4.640 -0.000 0.000 0.306 185 D C 0.935 177.398 176.300 0.273 0.000 1.304 185 D CA 0.374 54.446 54.000 0.119 0.000 0.862 185 D CB -0.583 40.186 40.800 -0.052 0.000 1.306 185 D HN -0.014 nan 8.370 nan 0.000 0.494 186 G N 0.326 109.258 108.800 0.220 0.000 2.203 186 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.263 186 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.263 186 G C -0.335 174.698 174.900 0.222 0.000 1.012 186 G CA 0.208 45.374 45.100 0.111 0.000 0.749 186 G HN 0.293 nan 8.290 nan 0.000 0.512 187 F N 0.654 120.646 119.950 0.070 0.000 2.438 187 F HA 0.453 4.980 4.527 0.000 0.000 0.360 187 F C 1.301 177.166 175.800 0.107 0.000 1.118 187 F CA -0.911 57.121 58.000 0.053 0.000 1.164 187 F CB 0.598 39.621 39.000 0.038 0.000 1.131 187 F HN 0.009 nan 8.300 nan 0.000 0.527 188 L N 4.713 126.012 121.223 0.127 0.000 2.455 188 L HA 0.273 4.613 4.340 -0.000 0.000 0.272 188 L C -0.371 176.516 176.870 0.029 0.000 1.174 188 L CA -0.267 54.650 54.840 0.129 0.000 0.869 188 L CB 0.443 42.486 42.059 -0.027 0.000 1.130 188 L HN 0.201 nan 8.230 nan 0.000 0.474 189 V N 2.574 122.546 119.914 0.098 0.000 2.482 189 V HA 0.155 4.275 4.120 -0.000 0.000 0.295 189 V C -0.177 175.966 176.094 0.082 0.000 1.026 189 V CA -0.867 61.463 62.300 0.049 0.000 0.856 189 V CB 1.794 33.680 31.823 0.105 0.000 1.001 189 V HN 0.638 nan 8.190 nan 0.000 0.424 190 D N 3.713 124.103 120.400 -0.016 0.000 2.458 190 D HA 0.037 4.677 4.640 -0.000 0.000 0.243 190 D C 0.760 177.171 176.300 0.184 0.000 1.146 190 D CA 0.230 54.334 54.000 0.175 0.000 0.877 190 D CB 1.469 42.322 40.800 0.088 0.000 1.176 190 D HN 0.453 nan 8.370 nan 0.000 0.461 191 Q N 2.353 122.293 119.800 0.234 0.000 2.403 191 Q HA 0.157 4.497 4.340 -0.000 0.000 0.203 191 Q C 1.356 177.411 176.000 0.092 0.000 0.932 191 Q CA 0.695 56.573 55.803 0.124 0.000 0.945 191 Q CB 0.862 29.658 28.738 0.097 0.000 1.045 191 Q HN 0.845 nan 8.270 nan 0.000 0.511 192 G N -0.373 108.504 108.800 0.129 0.000 2.278 192 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.210 192 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.210 192 G C 0.095 175.059 174.900 0.107 0.000 1.000 192 G CA 0.028 45.183 45.100 0.092 0.000 0.635 192 G HN 0.180 nan 8.290 nan 0.000 0.495 193 V N 3.039 123.031 119.914 0.131 0.000 2.339 193 V HA 0.713 4.833 4.120 -0.000 0.000 0.261 193 V C 0.327 176.514 176.094 0.155 0.000 1.058 193 V CA 0.051 62.439 62.300 0.147 0.000 0.897 193 V CB 1.271 33.203 31.823 0.181 0.000 1.052 193 V HN 0.429 nan 8.190 nan 0.000 0.480 194 M N 4.813 124.500 119.600 0.144 0.000 2.259 194 M HA 0.800 5.280 4.480 -0.000 0.000 0.304 194 M C -0.800 175.551 176.300 0.084 0.000 1.019 194 M CA -0.423 54.954 55.300 0.128 0.000 0.922 194 M CB 1.863 34.586 32.600 0.205 0.000 1.600 194 M HN 0.634 nan 8.290 nan 0.000 0.433 195 A N 2.883 125.738 122.820 0.058 0.000 2.449 195 A HA 0.766 5.086 4.320 -0.000 0.000 0.302 195 A C 0.184 177.807 177.584 0.065 0.000 1.048 195 A CA -0.244 51.828 52.037 0.059 0.000 0.708 195 A CB 1.107 20.207 19.000 0.167 0.000 1.274 195 A HN 0.877 nan 8.150 nan 0.000 0.410 196 T N -2.282 112.185 114.554 -0.146 0.000 3.058 196 T HA 0.492 4.842 4.350 -0.000 0.000 0.278 196 T C 0.346 174.501 174.700 -0.908 0.000 0.974 196 T CA 0.636 62.626 62.100 -0.184 0.000 0.893 196 T CB -0.731 68.073 68.868 -0.106 0.000 1.138 196 T HN 1.856 nan 8.240 nan 0.000 0.529 197 S N -0.272 114.569 115.700 -1.431 0.000 2.636 197 S HA 0.604 5.074 4.470 -0.000 0.000 0.266 197 S C 0.215 173.941 174.600 -1.458 0.000 1.147 197 S CA -0.929 56.157 58.200 -1.857 0.000 0.815 197 S CB 2.082 64.808 63.200 -0.791 0.000 1.119 197 S HN 0.017 nan 8.310 nan 0.000 0.470 198 R N 0.694 120.715 120.500 -0.799 0.000 2.115 198 R HA 0.096 4.436 4.340 -0.000 0.000 0.230 198 R C 1.470 177.692 176.300 -0.130 0.000 1.111 198 R CA 2.024 58.008 56.100 -0.193 0.000 0.976 198 R CB -0.816 29.506 30.300 0.037 0.000 0.870 198 R HN 0.759 nan 8.270 nan 0.000 0.445 199 E N -1.027 119.063 120.200 -0.183 0.000 2.072 199 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 199 E C 1.857 178.411 176.600 -0.076 0.000 0.982 199 E CA 1.959 58.301 56.400 -0.096 0.000 0.803 199 E CB -0.424 29.217 29.700 -0.099 0.000 0.755 199 E HN 0.567 nan 8.360 nan 0.000 0.453 200 T N -0.528 113.941 114.554 -0.142 0.000 2.915 200 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 200 T C 1.886 176.583 174.700 -0.005 0.000 1.071 200 T CA 0.775 62.827 62.100 -0.080 0.000 1.132 200 T CB -0.290 68.508 68.868 -0.117 0.000 0.878 200 T HN 0.083 nan 8.240 nan 0.000 0.479 201 L N 1.194 122.417 121.223 0.000 0.000 1.994 201 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 201 L C 2.618 179.619 176.870 0.219 0.000 1.071 201 L CA 1.860 56.791 54.840 0.152 0.000 0.745 201 L CB -0.609 41.584 42.059 0.224 0.000 0.892 201 L HN 0.037 nan 8.230 nan 0.000 0.431 202 E N 0.166 120.477 120.200 0.185 0.000 2.023 202 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 202 E C 2.291 178.980 176.600 0.148 0.000 1.003 202 E CA 2.206 58.730 56.400 0.206 0.000 0.809 202 E CB -0.483 29.303 29.700 0.144 0.000 0.755 202 E HN 0.625 nan 8.360 nan 0.000 0.449 203 I N 0.657 121.277 120.570 0.083 0.000 2.179 203 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 203 I C 2.711 178.853 176.117 0.042 0.000 1.088 203 I CA 1.251 62.579 61.300 0.046 0.000 1.357 203 I CB -0.427 37.586 38.000 0.021 0.000 1.051 203 I HN 0.044 nan 8.210 nan 0.000 0.409 204 S N 0.280 116.018 115.700 0.063 0.000 2.370 204 S HA -0.288 4.182 4.470 -0.000 0.000 0.226 204 S C 2.227 176.865 174.600 0.064 0.000 1.033 204 S CA 1.572 59.811 58.200 0.065 0.000 1.011 204 S CB -0.513 62.741 63.200 0.090 0.000 0.852 204 S HN 0.514 nan 8.310 nan 0.000 0.457 205 Y N 2.156 122.437 120.300 -0.032 0.000 2.200 205 Y HA 0.022 4.572 4.550 0.000 0.000 0.290 205 Y C 2.366 178.185 175.900 -0.135 0.000 1.137 205 Y CA 1.755 59.783 58.100 -0.121 0.000 1.163 205 Y CB -0.414 37.860 38.460 -0.309 0.000 0.988 205 Y HN 0.203 nan 8.280 nan 0.000 0.518 206 R N 0.011 120.388 120.500 -0.205 0.000 2.081 206 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 206 R C 1.883 178.060 176.300 -0.206 0.000 1.131 206 R CA 1.368 57.319 56.100 -0.249 0.000 0.960 206 R CB -0.477 29.784 30.300 -0.065 0.000 0.856 206 R HN 0.385 nan 8.270 nan 0.000 0.436 207 N N 1.115 119.744 118.700 -0.120 0.000 2.084 207 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 207 N C 1.765 177.208 175.510 -0.111 0.000 1.030 207 N CA 1.618 54.617 53.050 -0.085 0.000 0.849 207 N CB -0.510 37.954 38.487 -0.039 0.000 1.012 207 N HN 0.199 nan 8.380 nan 0.000 0.423 208 A N 1.424 124.168 122.820 -0.127 0.000 1.908 208 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 208 A C 2.102 179.578 177.584 -0.179 0.000 1.181 208 A CA 1.107 53.071 52.037 -0.121 0.000 0.627 208 A CB -0.515 18.431 19.000 -0.088 0.000 0.818 208 A HN 0.155 nan 8.150 nan 0.000 0.445 209 I N -0.267 120.122 120.570 -0.302 0.000 2.315 209 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 209 I C 2.910 178.926 176.117 -0.167 0.000 1.117 209 I CA 1.260 62.392 61.300 -0.280 0.000 1.404 209 I CB -1.611 36.153 38.000 -0.393 0.000 1.071 209 I HN 0.368 nan 8.210 nan 0.000 0.419 210 A N 1.089 123.820 122.820 -0.149 0.000 1.902 210 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 210 A C 2.485 180.023 177.584 -0.076 0.000 1.181 210 A CA 1.420 53.401 52.037 -0.093 0.000 0.623 210 A CB -0.532 18.421 19.000 -0.078 0.000 0.818 210 A HN 0.324 nan 8.150 nan 0.000 0.443 211 R N -0.432 120.021 120.500 -0.077 0.000 2.073 211 R HA -0.024 4.316 4.340 -0.000 0.000 0.234 211 R C 2.049 178.311 176.300 -0.063 0.000 1.134 211 R CA 1.512 57.577 56.100 -0.059 0.000 0.952 211 R CB -0.580 29.691 30.300 -0.048 0.000 0.850 211 R HN 0.505 nan 8.270 nan 0.000 0.433 212 L N 0.486 121.660 121.223 -0.082 0.000 2.191 212 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 212 L C 2.048 178.869 176.870 -0.082 0.000 1.103 212 L CA 0.987 55.775 54.840 -0.087 0.000 0.769 212 L CB -0.393 41.592 42.059 -0.124 0.000 0.908 212 L HN 0.153 nan 8.230 nan 0.000 0.438 213 S N -0.225 115.428 115.700 -0.078 0.000 2.507 213 S HA 0.066 4.536 4.470 -0.000 0.000 0.235 213 S C 0.960 175.523 174.600 -0.062 0.000 0.988 213 S CA 0.488 58.649 58.200 -0.065 0.000 0.944 213 S CB -0.284 62.884 63.200 -0.053 0.000 0.762 213 S HN 0.234 nan 8.310 nan 0.000 0.526 214 I N 2.742 123.278 120.570 -0.055 0.000 2.308 214 I HA 0.190 4.360 4.170 -0.000 0.000 0.293 214 I C -0.606 175.485 176.117 -0.044 0.000 1.078 214 I CA -0.105 61.167 61.300 -0.047 0.000 1.292 214 I CB 0.553 38.529 38.000 -0.039 0.000 1.423 214 I HN 0.010 nan 8.210 nan 0.000 0.493 215 L N 6.378 127.575 121.223 -0.045 0.000 2.272 215 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 215 L C -0.008 176.844 176.870 -0.031 0.000 1.032 215 L CA -0.769 54.048 54.840 -0.039 0.000 0.810 215 L CB 0.912 42.946 42.059 -0.043 0.000 1.205 215 L HN 0.500 nan 8.230 nan 0.000 0.422 216 D N 1.972 122.357 120.400 -0.026 0.000 2.357 216 D HA -0.038 4.602 4.640 -0.000 0.000 0.242 216 D C 0.920 177.210 176.300 -0.018 0.000 1.153 216 D CA -0.174 53.813 54.000 -0.021 0.000 0.918 216 D CB 1.517 42.305 40.800 -0.019 0.000 1.181 216 D HN 0.538 nan 8.370 nan 0.000 0.435 217 E N 1.187 121.378 120.200 -0.015 0.000 2.136 217 E HA -0.278 4.072 4.350 -0.000 0.000 0.208 217 E C -0.047 176.547 176.600 -0.010 0.000 1.035 217 E CA 1.641 58.033 56.400 -0.012 0.000 0.838 217 E CB -0.131 29.563 29.700 -0.010 0.000 0.748 217 E HN 0.401 nan 8.360 nan 0.000 0.459 218 E N 1.460 121.654 120.200 -0.011 0.000 2.467 218 E HA 0.133 4.483 4.350 -0.000 0.000 0.321 218 E C -0.202 176.393 176.600 -0.010 0.000 1.388 218 E CA -0.013 56.381 56.400 -0.009 0.000 1.508 218 E CB -1.046 28.648 29.700 -0.010 0.000 1.250 218 E HN 0.286 nan 8.360 nan 0.000 0.500 219 N N 0.000 118.695 118.700 -0.009 0.000 1.763 219 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 219 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 219 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 219 N HN 0.000 nan 8.380 nan 0.000 0.667