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 1ty0_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSDSENIKDV KLQLNYAYEI IPVDYTNCNI DYLTTHDFYI DISSYKKKNF DATA SEQUENCE SVDSEVESYI TTKFTKNQKV NIFGLPYIFT RYDVYYIYGG VTPSVNSNSE DATA SEQUENCE NSKIVGNLLI DGVQQKTLIN PIKIDKPIFT IQEFDFKIRQ YLMQTYKIYD DATA SEQUENCE PNSPYIKGQL EIAINGNKHE SFNLYDATSS STRSDIFKKY KDNKTINMKD DATA SEQUENCE FSHFDIYLWT K 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 nan 32.500 nan 0.000 1.064 2 S N -0.781 114.924 115.700 0.009 0.000 2.587 2 S HA 0.533 5.003 4.470 0.000 0.000 0.269 2 S C -1.479 173.127 174.600 0.009 0.000 1.154 2 S CA 0.205 58.411 58.200 0.009 0.000 0.824 2 S CB 1.784 64.991 63.200 0.012 0.000 1.118 2 S HN 0.135 nan 8.310 nan 0.000 0.462 3 D N 0.989 121.395 120.400 0.009 0.000 2.474 3 D HA 0.196 4.836 4.640 0.000 0.000 0.213 3 D C 1.115 177.421 176.300 0.011 0.000 1.120 3 D CA 0.679 54.684 54.000 0.008 0.000 0.836 3 D CB 0.716 41.519 40.800 0.006 0.000 1.019 3 D HN 0.453 nan 8.370 nan 0.000 0.507 4 S N -0.690 115.018 115.700 0.013 0.000 2.593 4 S HA 0.115 4.585 4.470 0.000 0.000 0.236 4 S C 1.382 175.997 174.600 0.024 0.000 0.991 4 S CA -0.431 57.778 58.200 0.016 0.000 0.963 4 S CB 0.799 64.007 63.200 0.013 0.000 0.865 4 S HN 0.072 nan 8.310 nan 0.000 0.488 5 E N 2.315 122.529 120.200 0.023 0.000 2.110 5 E HA -0.233 4.117 4.350 0.000 0.000 0.193 5 E C 1.831 178.452 176.600 0.034 0.000 0.988 5 E CA 1.316 57.732 56.400 0.028 0.000 0.804 5 E CB -0.216 29.497 29.700 0.022 0.000 0.745 5 E HN 0.607 nan 8.360 nan 0.000 0.458 6 N N 0.509 119.228 118.700 0.032 0.000 2.106 6 N HA -0.178 4.562 4.740 0.000 0.000 0.188 6 N C 1.852 177.394 175.510 0.054 0.000 1.029 6 N CA 1.144 54.217 53.050 0.038 0.000 0.848 6 N CB -0.237 38.270 38.487 0.032 0.000 1.007 6 N HN 0.200 nan 8.380 nan 0.000 0.423 7 I N 0.909 121.510 120.570 0.052 0.000 2.361 7 I HA -0.177 3.993 4.170 0.000 0.000 0.251 7 I C 1.698 177.876 176.117 0.102 0.000 1.133 7 I CA 1.400 62.742 61.300 0.071 0.000 1.413 7 I CB -0.216 37.806 38.000 0.036 0.000 1.073 7 I HN 0.132 nan 8.210 nan 0.000 0.424 8 K N 0.172 120.621 120.400 0.083 0.000 2.057 8 K HA -0.148 4.172 4.320 0.000 0.000 0.206 8 K C 1.750 178.409 176.600 0.098 0.000 1.050 8 K CA 1.640 57.984 56.287 0.095 0.000 0.935 8 K CB -0.306 32.235 32.500 0.069 0.000 0.715 8 K HN 0.372 nan 8.250 nan 0.000 0.439 9 D N 0.610 121.055 120.400 0.076 0.000 2.144 9 D HA -0.115 4.525 4.640 0.000 0.000 0.200 9 D C 1.998 178.344 176.300 0.077 0.000 0.978 9 D CA 0.886 54.925 54.000 0.066 0.000 0.833 9 D CB -0.134 40.694 40.800 0.048 0.000 0.961 9 D HN -0.052 nan 8.370 nan 0.000 0.470 10 V N 1.296 121.267 119.914 0.093 0.000 2.343 10 V HA -0.237 3.883 4.120 0.000 0.000 0.247 10 V C 2.318 178.478 176.094 0.111 0.000 1.051 10 V CA 1.587 63.951 62.300 0.106 0.000 1.036 10 V CB -0.335 31.573 31.823 0.142 0.000 0.654 10 V HN 0.152 nan 8.190 nan 0.000 0.451 11 K N -0.186 120.319 120.400 0.176 0.000 2.097 11 K HA -0.085 4.235 4.320 0.000 0.000 0.206 11 K C 2.082 178.746 176.600 0.106 0.000 1.049 11 K CA 1.212 57.622 56.287 0.204 0.000 0.933 11 K CB -0.281 32.430 32.500 0.351 0.000 0.717 11 K HN 0.352 nan 8.250 nan 0.000 0.442 12 L N 0.953 122.244 121.223 0.113 0.000 2.046 12 L HA -0.219 4.121 4.340 0.000 0.000 0.208 12 L C 2.559 179.491 176.870 0.102 0.000 1.077 12 L CA 1.048 55.953 54.840 0.108 0.000 0.747 12 L CB -0.397 41.715 42.059 0.088 0.000 0.896 12 L HN 0.235 nan 8.230 nan 0.000 0.432 13 Q N -0.082 119.762 119.800 0.073 0.000 2.124 13 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 13 Q C 2.344 178.372 176.000 0.047 0.000 0.977 13 Q CA 1.413 57.270 55.803 0.089 0.000 0.850 13 Q CB -0.259 28.511 28.738 0.052 0.000 0.901 13 Q HN 0.533 nan 8.270 nan 0.000 0.429 14 L N 0.772 121.937 121.223 -0.096 0.000 2.072 14 L HA -0.122 4.218 4.340 0.000 0.000 0.205 14 L C 2.368 179.142 176.870 -0.161 0.000 1.079 14 L CA 0.796 55.471 54.840 -0.275 0.000 0.752 14 L CB -0.476 41.034 42.059 -0.915 0.000 0.906 14 L HN 0.279 nan 8.230 nan 0.000 0.436 15 N N -0.151 118.511 118.700 -0.064 0.000 2.120 15 N HA -0.273 4.467 4.740 0.000 0.000 0.188 15 N C 2.062 177.705 175.510 0.222 0.000 1.024 15 N CA 1.629 54.802 53.050 0.204 0.000 0.852 15 N CB -0.022 38.614 38.487 0.249 0.000 1.003 15 N HN 0.319 nan 8.380 nan 0.000 0.424 16 Y N 1.503 121.856 120.300 0.089 0.000 2.163 16 Y HA -0.028 4.522 4.550 0.000 0.000 0.288 16 Y C 2.367 178.318 175.900 0.085 0.000 1.136 16 Y CA 1.675 59.824 58.100 0.082 0.000 1.147 16 Y CB -0.866 37.618 38.460 0.040 0.000 0.987 16 Y HN 0.109 nan 8.280 nan 0.000 0.509 17 A N -0.320 122.277 122.820 -0.371 0.000 1.883 17 A HA -0.239 4.081 4.320 0.000 0.000 0.217 17 A C 1.889 179.332 177.584 -0.234 0.000 1.186 17 A CA 1.986 53.705 52.037 -0.529 0.000 0.624 17 A CB -1.500 17.249 19.000 -0.419 0.000 0.822 17 A HN 0.651 nan 8.150 nan 0.000 0.444 18 Y N -0.070 120.304 120.300 0.124 0.000 2.490 18 Y HA 0.127 4.677 4.550 0.000 0.000 0.281 18 Y C 0.635 176.685 175.900 0.251 0.000 1.174 18 Y CA 0.192 58.468 58.100 0.293 0.000 1.295 18 Y CB 0.458 39.104 38.460 0.310 0.000 1.062 18 Y HN 0.176 nan 8.280 nan 0.000 0.522 19 E N 1.782 122.125 120.200 0.237 0.000 1.892 19 E HA 0.216 4.566 4.350 0.000 0.000 0.271 19 E C -0.576 176.122 176.600 0.163 0.000 1.146 19 E CA 0.051 56.572 56.400 0.202 0.000 1.096 19 E CB -0.083 29.723 29.700 0.176 0.000 1.155 19 E HN 0.394 nan 8.360 nan 0.000 0.458 20 I N 0.827 121.538 120.570 0.236 0.000 3.102 20 I HA 0.294 4.464 4.170 0.000 0.000 0.310 20 I C -1.341 174.851 176.117 0.124 0.000 1.246 20 I CA -0.982 60.407 61.300 0.148 0.000 0.979 20 I CB 1.942 39.994 38.000 0.085 0.000 1.267 20 I HN -0.014 nan 8.210 nan 0.000 0.451 21 I N 6.353 126.927 120.570 0.008 0.000 2.331 21 I HA 0.381 4.551 4.170 0.000 0.000 0.292 21 I C -2.093 173.836 176.117 -0.314 0.000 0.998 21 I CA -1.996 59.246 61.300 -0.097 0.000 1.267 21 I CB 0.833 38.787 38.000 -0.077 0.000 1.386 21 I HN 0.386 nan 8.210 nan 0.000 0.476 22 P HA 0.191 nan 4.420 nan 0.000 0.276 22 P C -0.560 176.266 177.300 -0.791 0.000 1.252 22 P CA -0.381 62.205 63.100 -0.857 0.000 0.802 22 P CB 1.430 32.280 31.700 -1.416 0.000 1.035 23 V N 2.574 122.010 119.914 -0.797 0.000 2.389 23 V HA 0.140 4.260 4.120 0.000 0.000 0.264 23 V C 0.326 175.962 176.094 -0.763 0.000 1.049 23 V CA 0.528 62.400 62.300 -0.713 0.000 0.932 23 V CB 0.038 31.523 31.823 -0.564 0.000 1.011 23 V HN 0.578 nan 8.190 nan 0.000 0.475 24 D N 4.896 124.770 120.400 -0.876 0.000 2.473 24 D HA 0.409 5.049 4.640 0.000 0.000 0.253 24 D C -1.448 174.260 176.300 -0.988 0.000 1.233 24 D CA -0.253 53.279 54.000 -0.781 0.000 0.908 24 D CB 0.880 41.273 40.800 -0.678 0.000 1.170 24 D HN 0.381 nan 8.370 nan 0.000 0.558 25 Y N 0.619 120.719 120.300 -0.335 0.000 2.504 25 Y HA 0.422 4.972 4.550 -0.000 0.000 0.344 25 Y C 0.478 176.267 175.900 -0.186 0.000 1.023 25 Y CA -0.828 57.015 58.100 -0.429 0.000 1.020 25 Y CB 2.320 40.445 38.460 -0.558 0.000 1.282 25 Y HN 0.165 nan 8.280 nan 0.000 0.454 26 T N -1.100 113.503 114.554 0.082 0.000 2.912 26 T HA 0.423 4.773 4.350 0.000 0.000 0.288 26 T C -0.185 174.658 174.700 0.238 0.000 1.030 26 T CA -0.975 61.214 62.100 0.148 0.000 1.020 26 T CB 1.486 70.426 68.868 0.120 0.000 1.056 26 T HN 0.677 nan 8.240 nan 0.000 0.480 27 N N 0.047 118.841 118.700 0.157 0.000 2.708 27 N HA -0.153 4.587 4.740 0.000 0.000 0.255 27 N C -0.858 174.747 175.510 0.159 0.000 1.046 27 N CA 0.329 53.463 53.050 0.139 0.000 0.715 27 N CB -1.817 36.743 38.487 0.122 0.000 0.895 27 N HN 0.863 nan 8.380 nan 0.000 0.545 28 C N 0.945 120.330 119.300 0.142 0.000 2.391 28 C HA 0.497 4.957 4.460 0.000 0.000 0.339 28 C C 0.829 175.874 174.990 0.092 0.000 1.205 28 C CA -1.254 57.842 59.018 0.131 0.000 1.937 28 C CB 1.221 29.026 27.740 0.109 0.000 2.341 28 C HN 0.600 nan 8.230 nan 0.000 0.516 29 N N 1.611 120.364 118.700 0.089 0.000 2.472 29 N HA 0.295 5.035 4.740 0.000 0.000 0.277 29 N C -0.851 174.719 175.510 0.100 0.000 1.081 29 N CA -0.223 52.880 53.050 0.089 0.000 0.973 29 N CB 0.572 39.107 38.487 0.081 0.000 1.105 29 N HN 0.624 nan 8.380 nan 0.000 0.470 30 I N 3.565 124.204 120.570 0.115 0.000 2.406 30 I HA -0.028 4.142 4.170 0.000 0.000 0.293 30 I C 0.769 176.981 176.117 0.160 0.000 1.101 30 I CA -0.311 61.077 61.300 0.147 0.000 1.334 30 I CB 0.547 38.651 38.000 0.174 0.000 1.421 30 I HN 0.488 nan 8.210 nan 0.000 0.513 31 D N 4.676 125.189 120.400 0.187 0.000 2.162 31 D HA -0.061 4.579 4.640 0.000 0.000 0.203 31 D C -0.358 176.126 176.300 0.306 0.000 0.967 31 D CA 1.567 55.688 54.000 0.202 0.000 0.840 31 D CB 0.251 41.156 40.800 0.174 0.000 0.972 31 D HN 0.412 nan 8.370 nan 0.000 0.482 32 Y N -0.826 119.575 120.300 0.170 0.000 2.592 32 Y HA 0.413 4.963 4.550 -0.000 0.000 0.334 32 Y C -1.786 174.233 175.900 0.198 0.000 1.136 32 Y CA -0.995 57.207 58.100 0.170 0.000 1.042 32 Y CB 1.190 39.741 38.460 0.151 0.000 1.325 32 Y HN -0.313 nan 8.280 nan 0.000 0.457 33 L N 4.788 125.733 121.223 -0.464 0.000 2.381 33 L HA 0.667 5.007 4.340 0.000 0.000 0.274 33 L C -0.209 176.422 176.870 -0.398 0.000 0.988 33 L CA -0.691 53.945 54.840 -0.339 0.000 0.824 33 L CB 2.236 44.116 42.059 -0.298 0.000 1.263 33 L HN 0.813 nan 8.230 nan 0.000 0.410 34 T N -3.283 111.185 114.554 -0.144 0.000 2.870 34 T HA 0.234 4.584 4.350 0.000 0.000 0.277 34 T C 1.263 175.883 174.700 -0.132 0.000 1.000 34 T CA 0.137 62.222 62.100 -0.025 0.000 0.982 34 T CB 1.381 70.374 68.868 0.208 0.000 1.249 34 T HN 0.670 nan 8.240 nan 0.000 0.589 35 T N -1.456 113.056 114.554 -0.069 0.000 2.803 35 T HA -0.149 4.201 4.350 0.000 0.000 0.269 35 T C 0.984 175.389 174.700 -0.492 0.000 1.052 35 T CA 1.615 63.587 62.100 -0.215 0.000 1.136 35 T CB -0.615 68.232 68.868 -0.036 0.000 0.864 35 T HN 0.849 nan 8.240 nan 0.000 0.467 36 H N -0.099 118.897 119.070 -0.125 0.000 3.182 36 H HA 0.488 5.044 4.556 0.000 0.000 0.254 36 H C -1.030 174.227 175.328 -0.118 0.000 1.197 36 H CA -0.829 55.151 56.048 -0.114 0.000 1.061 36 H CB 0.599 30.332 29.762 -0.049 0.000 1.722 36 H HN 0.407 nan 8.280 nan 0.000 0.662 37 D N -0.383 119.943 120.400 -0.124 0.000 2.819 37 D HA 0.330 4.970 4.640 0.000 0.000 0.232 37 D C -1.035 175.010 176.300 -0.425 0.000 1.160 37 D CA -0.491 53.371 54.000 -0.230 0.000 0.858 37 D CB 1.955 42.584 40.800 -0.283 0.000 1.610 37 D HN -0.053 nan 8.370 nan 0.000 0.481 38 F N 1.484 121.221 119.950 -0.354 0.000 2.420 38 F HA 0.421 4.948 4.527 -0.000 0.000 0.342 38 F C -0.492 175.048 175.800 -0.433 0.000 1.113 38 F CA -0.582 57.242 58.000 -0.294 0.000 1.059 38 F CB 0.907 39.759 39.000 -0.247 0.000 1.128 38 F HN 0.252 nan 8.300 nan 0.000 0.475 39 Y N 4.641 125.071 120.300 0.216 0.000 2.478 39 Y HA 0.449 4.999 4.550 -0.000 0.000 0.329 39 Y C -0.426 175.554 175.900 0.133 0.000 0.967 39 Y CA -1.009 57.186 58.100 0.158 0.000 1.255 39 Y CB 0.575 39.135 38.460 0.167 0.000 1.103 39 Y HN 0.214 nan 8.280 nan 0.000 0.497 40 I N 2.573 123.252 120.570 0.182 0.000 2.412 40 I HA 0.194 4.364 4.170 0.000 0.000 0.296 40 I C -0.169 176.007 176.117 0.098 0.000 0.987 40 I CA -1.054 60.315 61.300 0.115 0.000 1.180 40 I CB 1.644 39.665 38.000 0.035 0.000 1.340 40 I HN 0.490 nan 8.210 nan 0.000 0.455 41 D N 5.953 126.407 120.400 0.090 0.000 2.277 41 D HA 0.381 5.021 4.640 0.000 0.000 0.249 41 D C 0.612 176.944 176.300 0.054 0.000 1.134 41 D CA -0.155 53.889 54.000 0.074 0.000 0.863 41 D CB 0.799 41.642 40.800 0.073 0.000 1.143 41 D HN 0.531 nan 8.370 nan 0.000 0.458 42 I N 0.288 120.874 120.570 0.026 0.000 3.817 42 I HA 0.230 4.400 4.170 0.000 0.000 0.325 42 I C 0.878 177.007 176.117 0.020 0.000 1.550 42 I CA -0.514 60.767 61.300 -0.032 0.000 1.100 42 I CB 0.513 38.250 38.000 -0.437 0.000 1.216 42 I HN 0.046 nan 8.210 nan 0.000 0.481 43 S N 1.940 117.677 115.700 0.061 0.000 2.387 43 S HA -0.215 4.255 4.470 0.000 0.000 0.230 43 S C 2.234 176.856 174.600 0.036 0.000 1.035 43 S CA 2.208 60.448 58.200 0.067 0.000 1.014 43 S CB -0.319 62.915 63.200 0.055 0.000 0.836 43 S HN 0.836 nan 8.310 nan 0.000 0.466 44 S N 0.594 116.298 115.700 0.007 0.000 2.400 44 S HA -0.152 4.318 4.470 0.000 0.000 0.232 44 S C 1.636 176.180 174.600 -0.093 0.000 1.025 44 S CA 1.108 59.266 58.200 -0.071 0.000 0.993 44 S CB -0.764 62.345 63.200 -0.152 0.000 0.808 44 S HN 0.566 nan 8.310 nan 0.000 0.478 45 Y N 1.833 122.102 120.300 -0.052 0.000 2.286 45 Y HA 0.203 4.753 4.550 0.000 0.000 0.293 45 Y C 2.591 178.461 175.900 -0.050 0.000 1.124 45 Y CA 0.931 59.014 58.100 -0.028 0.000 1.178 45 Y CB -0.003 38.440 38.460 -0.028 0.000 1.010 45 Y HN 0.140 nan 8.280 nan 0.000 0.536 46 K N -0.129 120.304 120.400 0.055 0.000 2.314 46 K HA 0.004 4.324 4.320 0.000 0.000 0.198 46 K C 0.299 176.919 176.600 0.033 0.000 1.045 46 K CA 0.483 56.763 56.287 -0.012 0.000 0.988 46 K CB 0.181 32.618 32.500 -0.105 0.000 0.783 46 K HN 0.054 nan 8.250 nan 0.000 0.484 47 K N 0.829 121.249 120.400 0.033 0.000 3.167 47 K HA -0.185 4.135 4.320 0.000 0.000 0.272 47 K C -0.320 176.303 176.600 0.039 0.000 1.137 47 K CA 1.014 57.317 56.287 0.026 0.000 0.800 47 K CB -2.010 30.502 32.500 0.019 0.000 1.253 47 K HN 0.657 nan 8.250 nan 0.000 0.497 48 K N -2.314 118.123 120.400 0.062 0.000 2.685 48 K HA 0.333 4.653 4.320 0.000 0.000 0.290 48 K C -0.955 175.699 176.600 0.091 0.000 1.018 48 K CA -1.051 55.277 56.287 0.068 0.000 0.860 48 K CB 0.631 33.181 32.500 0.082 0.000 1.498 48 K HN -0.131 nan 8.250 nan 0.000 0.390 49 N N 0.622 119.352 118.700 0.050 0.000 2.440 49 N HA 0.239 4.979 4.740 0.000 0.000 0.265 49 N C -1.755 173.786 175.510 0.051 0.000 1.239 49 N CA 0.380 53.449 53.050 0.032 0.000 0.909 49 N CB 0.030 38.506 38.487 -0.019 0.000 1.066 49 N HN 0.523 nan 8.380 nan 0.000 0.474 50 F N 1.881 121.784 119.950 -0.078 0.000 2.622 50 F HA 0.404 4.931 4.527 0.000 0.000 0.318 50 F C -0.637 175.089 175.800 -0.123 0.000 1.135 50 F CA -0.429 57.494 58.000 -0.127 0.000 1.015 50 F CB 1.096 40.000 39.000 -0.160 0.000 1.275 50 F HN 0.554 nan 8.300 nan 0.000 0.457 51 S N 2.651 118.424 115.700 0.121 0.000 2.697 51 S HA 0.950 5.420 4.470 0.000 0.000 0.289 51 S C -1.773 172.886 174.600 0.098 0.000 1.149 51 S CA -0.863 57.399 58.200 0.103 0.000 0.850 51 S CB 2.064 65.298 63.200 0.057 0.000 1.151 51 S HN 0.456 nan 8.310 nan 0.000 0.491 52 V N 1.540 121.498 119.914 0.074 0.000 2.531 52 V HA 0.524 4.644 4.120 0.000 0.000 0.301 52 V C -1.315 174.780 176.094 0.003 0.000 1.034 52 V CA -0.512 61.811 62.300 0.039 0.000 0.865 52 V CB 1.587 33.441 31.823 0.050 0.000 0.995 52 V HN 1.028 nan 8.190 nan 0.000 0.424 53 D N 3.146 123.498 120.400 -0.079 0.000 2.427 53 D HA 0.318 4.958 4.640 0.000 0.000 0.226 53 D C -0.294 176.011 176.300 0.007 0.000 1.076 53 D CA 0.086 54.048 54.000 -0.065 0.000 0.849 53 D CB 1.664 42.525 40.800 0.101 0.000 1.052 53 D HN 0.463 nan 8.370 nan 0.000 0.515 54 S N 3.528 119.236 115.700 0.013 0.000 2.422 54 S HA 0.238 4.708 4.470 0.000 0.000 0.308 54 S C -0.337 174.394 174.600 0.219 0.000 1.097 54 S CA -0.776 57.502 58.200 0.131 0.000 1.099 54 S CB 0.567 63.819 63.200 0.085 0.000 0.976 54 S HN 0.537 nan 8.310 nan 0.000 0.471 55 E N 4.097 124.470 120.200 0.289 0.000 2.227 55 E HA 0.554 4.905 4.350 0.000 0.000 0.282 55 E C -0.364 176.445 176.600 0.349 0.000 1.015 55 E CA -0.718 55.870 56.400 0.313 0.000 0.823 55 E CB 1.077 31.018 29.700 0.401 0.000 1.081 55 E HN 0.574 nan 8.360 nan 0.000 0.396 56 V N 0.369 120.435 119.914 0.253 0.000 3.156 56 V HA 0.532 4.652 4.120 0.000 0.000 0.310 56 V C -0.158 176.053 176.094 0.196 0.000 1.234 56 V CA -1.065 61.369 62.300 0.224 0.000 1.065 56 V CB 1.504 33.474 31.823 0.245 0.000 1.088 56 V HN 0.715 nan 8.190 nan 0.000 0.451 57 E N 0.630 120.927 120.200 0.162 0.000 2.369 57 E HA 0.395 4.745 4.350 0.000 0.000 0.255 57 E C -0.013 176.649 176.600 0.102 0.000 1.172 57 E CA -0.324 56.175 56.400 0.167 0.000 0.932 57 E CB 0.760 30.533 29.700 0.123 0.000 1.040 57 E HN 0.800 nan 8.360 nan 0.000 0.454 58 S N 0.664 116.417 115.700 0.089 0.000 2.566 58 S HA -0.057 4.413 4.470 0.000 0.000 0.280 58 S C -0.510 174.011 174.600 -0.132 0.000 1.343 58 S CA 0.072 58.135 58.200 -0.228 0.000 1.036 58 S CB -0.061 63.068 63.200 -0.118 0.000 0.866 58 S HN 0.553 nan 8.310 nan 0.000 0.526 59 Y N -1.032 119.192 120.300 -0.126 0.000 3.589 59 Y HA -0.184 4.367 4.550 0.000 0.000 0.218 59 Y C 0.655 176.551 175.900 -0.007 0.000 1.234 59 Y CA -0.096 57.967 58.100 -0.061 0.000 1.576 59 Y CB -2.134 36.313 38.460 -0.021 0.000 1.487 59 Y HN 0.499 nan 8.280 nan 0.000 0.616 60 I N -1.389 119.213 120.570 0.053 0.000 3.443 60 I HA -0.068 4.102 4.170 0.000 0.000 0.277 60 I C 2.280 178.514 176.117 0.194 0.000 1.169 60 I CA 1.607 63.010 61.300 0.173 0.000 1.419 60 I CB -1.128 36.990 38.000 0.196 0.000 1.331 60 I HN 0.409 nan 8.210 nan 0.000 0.458 61 T N -0.856 113.620 114.554 -0.130 0.000 2.929 61 T HA -0.131 4.219 4.350 0.000 0.000 0.271 61 T C 1.737 176.435 174.700 -0.003 0.000 1.085 61 T CA 1.751 63.667 62.100 -0.306 0.000 1.125 61 T CB -1.060 67.431 68.868 -0.627 0.000 0.874 61 T HN 0.403 nan 8.240 nan 0.000 0.494 62 T N 0.057 114.619 114.554 0.013 0.000 3.007 62 T HA 0.055 4.405 4.350 0.000 0.000 0.270 62 T C 1.703 176.447 174.700 0.073 0.000 1.107 62 T CA 0.614 62.742 62.100 0.046 0.000 1.118 62 T CB -0.433 68.489 68.868 0.090 0.000 0.889 62 T HN 0.474 nan 8.240 nan 0.000 0.506 63 K N -0.123 120.347 120.400 0.117 0.000 2.432 63 K HA 0.234 4.554 4.320 0.000 0.000 0.196 63 K C -0.284 176.170 176.600 -0.243 0.000 1.038 63 K CA 0.299 56.551 56.287 -0.059 0.000 0.986 63 K CB 0.048 32.482 32.500 -0.110 0.000 0.782 63 K HN 0.376 nan 8.250 nan 0.000 0.485 64 F N 0.128 120.126 119.950 0.079 0.000 2.613 64 F HA 0.296 4.823 4.527 0.000 0.000 0.342 64 F C 0.649 176.478 175.800 0.049 0.000 1.066 64 F CA -0.972 57.093 58.000 0.108 0.000 1.002 64 F CB 1.556 40.714 39.000 0.264 0.000 1.319 64 F HN -0.236 nan 8.300 nan 0.000 0.495 65 T N -1.986 112.726 114.554 0.264 0.000 2.909 65 T HA 0.464 4.814 4.350 0.000 0.000 0.299 65 T C -0.999 173.782 174.700 0.136 0.000 1.073 65 T CA -1.281 60.900 62.100 0.135 0.000 0.999 65 T CB 1.535 70.453 68.868 0.083 0.000 1.098 65 T HN 0.453 nan 8.240 nan 0.000 0.477 66 K N 2.269 122.716 120.400 0.077 0.000 2.469 66 K HA 0.109 4.429 4.320 0.000 0.000 0.274 66 K C 0.388 177.047 176.600 0.098 0.000 0.983 66 K CA 0.047 56.384 56.287 0.083 0.000 0.974 66 K CB 0.041 32.577 32.500 0.058 0.000 0.913 66 K HN 0.731 nan 8.250 nan 0.000 0.493 67 N N 0.871 119.636 118.700 0.109 0.000 2.800 67 N HA -0.219 4.521 4.740 0.000 0.000 0.250 67 N C -0.356 175.214 175.510 0.099 0.000 1.078 67 N CA 0.955 54.063 53.050 0.097 0.000 0.804 67 N CB -0.931 37.603 38.487 0.079 0.000 1.135 67 N HN 0.709 nan 8.380 nan 0.000 0.565 68 Q N 0.896 120.772 119.800 0.127 0.000 2.299 68 Q HA 0.205 4.545 4.340 0.000 0.000 0.246 68 Q C -0.356 175.724 176.000 0.133 0.000 0.935 68 Q CA -0.220 55.666 55.803 0.138 0.000 0.887 68 Q CB 0.776 29.636 28.738 0.203 0.000 1.223 68 Q HN -0.107 nan 8.270 nan 0.000 0.439 69 K N 2.398 122.868 120.400 0.116 0.000 2.205 69 K HA 0.358 4.678 4.320 0.000 0.000 0.279 69 K C -0.458 176.209 176.600 0.111 0.000 1.027 69 K CA -0.269 56.079 56.287 0.102 0.000 0.932 69 K CB 1.294 33.845 32.500 0.085 0.000 1.032 69 K HN 0.547 nan 8.250 nan 0.000 0.466 70 V N -0.660 119.303 119.914 0.082 0.000 3.130 70 V HA 0.580 4.700 4.120 0.000 0.000 0.310 70 V C -0.626 175.489 176.094 0.035 0.000 1.158 70 V CA -1.213 61.119 62.300 0.053 0.000 1.029 70 V CB 2.296 34.089 31.823 -0.050 0.000 1.057 70 V HN 0.546 nan 8.190 nan 0.000 0.436 71 N N 1.046 119.759 118.700 0.022 0.000 2.417 71 N HA 0.738 5.478 4.740 0.000 0.000 0.300 71 N C -1.102 174.397 175.510 -0.019 0.000 1.102 71 N CA -0.332 52.735 53.050 0.028 0.000 0.886 71 N CB 2.164 40.683 38.487 0.053 0.000 1.203 71 N HN 0.775 nan 8.380 nan 0.000 0.496 72 I N 1.159 121.724 120.570 -0.009 0.000 2.465 72 I HA 0.394 4.564 4.170 0.000 0.000 0.291 72 I C -1.164 174.933 176.117 -0.034 0.000 1.014 72 I CA -0.701 60.569 61.300 -0.049 0.000 1.093 72 I CB 1.543 39.512 38.000 -0.052 0.000 1.267 72 I HN 0.334 nan 8.210 nan 0.000 0.431 73 F N 5.337 125.180 119.950 -0.179 0.000 3.090 73 F HA 0.693 5.220 4.527 0.000 0.000 0.381 73 F C -0.223 175.410 175.800 -0.279 0.000 1.231 73 F CA -0.326 57.534 58.000 -0.234 0.000 1.177 73 F CB 1.299 40.182 39.000 -0.194 0.000 1.598 73 F HN 0.391 nan 8.300 nan 0.000 0.589 74 G N 4.780 113.317 108.800 -0.437 0.000 2.612 74 G HA2 0.595 4.555 3.960 0.000 0.000 0.298 74 G HA3 0.595 4.555 3.960 0.000 0.000 0.298 74 G C -1.839 172.747 174.900 -0.524 0.000 1.336 74 G CA -0.900 43.984 45.100 -0.358 0.000 0.953 74 G HN 0.460 nan 8.290 nan 0.000 0.482 75 L N 2.601 123.513 121.223 -0.519 0.000 2.264 75 L HA 0.370 4.710 4.340 0.000 0.000 0.289 75 L C -1.877 174.839 176.870 -0.258 0.000 1.044 75 L CA -1.857 52.628 54.840 -0.592 0.000 0.807 75 L CB 1.785 43.177 42.059 -1.113 0.000 1.192 75 L HN 0.298 nan 8.230 nan 0.000 0.425 76 P HA -0.022 nan 4.420 nan 0.000 0.271 76 P C -0.664 176.599 177.300 -0.061 0.000 1.216 76 P CA 0.056 63.052 63.100 -0.173 0.000 0.771 76 P CB 0.550 32.147 31.700 -0.172 0.000 0.864 77 Y N 2.491 122.726 120.300 -0.109 0.000 2.442 77 Y HA 0.629 5.178 4.550 -0.000 0.000 0.250 77 Y C 0.157 175.908 175.900 -0.247 0.000 1.113 77 Y CA -0.753 57.280 58.100 -0.113 0.000 1.273 77 Y CB 0.369 38.800 38.460 -0.050 0.000 1.138 77 Y HN 0.143 nan 8.280 nan 0.000 0.522 78 I N -0.289 119.903 120.570 -0.630 0.000 2.882 78 I HA 0.514 4.684 4.170 0.000 0.000 0.298 78 I C -2.232 173.606 176.117 -0.465 0.000 1.462 78 I CA -1.591 59.433 61.300 -0.460 0.000 1.000 78 I CB 1.647 39.507 38.000 -0.234 0.000 1.340 78 I HN -0.090 nan 8.210 nan 0.000 0.462 79 F N 3.643 123.623 119.950 0.051 0.000 2.546 79 F HA 0.843 5.370 4.527 -0.000 0.000 0.320 79 F C 0.447 176.300 175.800 0.088 0.000 1.076 79 F CA -0.438 57.626 58.000 0.106 0.000 0.928 79 F CB 2.186 41.242 39.000 0.094 0.000 1.189 79 F HN 0.539 nan 8.300 nan 0.000 0.465 80 T N -1.918 112.837 114.554 0.335 0.000 2.804 80 T HA 0.392 4.742 4.350 0.000 0.000 0.290 80 T C 0.722 175.467 174.700 0.075 0.000 1.099 80 T CA -0.991 61.225 62.100 0.193 0.000 1.011 80 T CB 1.741 70.778 68.868 0.282 0.000 1.291 80 T HN 0.721 nan 8.240 nan 0.000 0.523 81 R N -0.673 119.760 120.500 -0.111 0.000 2.280 81 R HA 0.071 4.411 4.340 0.000 0.000 0.207 81 R C -0.391 175.700 176.300 -0.348 0.000 1.043 81 R CA 0.324 56.263 56.100 -0.268 0.000 1.006 81 R CB -0.741 29.318 30.300 -0.401 0.000 0.885 81 R HN 0.576 nan 8.270 nan 0.000 0.467 82 Y N 1.458 121.736 120.300 -0.037 0.000 2.307 82 Y HA 0.144 4.694 4.550 -0.000 0.000 0.324 82 Y C 0.415 176.127 175.900 -0.313 0.000 1.238 82 Y CA -1.132 56.890 58.100 -0.129 0.000 1.280 82 Y CB 0.726 39.149 38.460 -0.061 0.000 1.248 82 Y HN -0.072 nan 8.280 nan 0.000 0.508 83 D N 2.340 122.521 120.400 -0.364 0.000 2.619 83 D HA 0.258 4.898 4.640 0.000 0.000 0.224 83 D C -1.081 174.353 176.300 -1.443 0.000 1.133 83 D CA 0.384 53.683 54.000 -1.168 0.000 1.017 83 D CB -0.034 40.100 40.800 -1.110 0.000 1.077 83 D HN 0.131 nan 8.370 nan 0.000 0.503 84 V N 1.769 121.155 119.914 -0.879 0.000 2.851 84 V HA 0.210 4.330 4.120 0.000 0.000 0.307 84 V C -0.898 174.891 176.094 -0.507 0.000 1.129 84 V CA -0.968 60.968 62.300 -0.606 0.000 0.932 84 V CB 1.951 33.460 31.823 -0.523 0.000 1.024 84 V HN 0.105 nan 8.190 nan 0.000 0.426 85 Y N 3.033 123.215 120.300 -0.197 0.000 2.323 85 Y HA 0.639 5.189 4.550 -0.000 0.000 0.331 85 Y C -0.446 175.148 175.900 -0.511 0.000 1.092 85 Y CA -0.934 57.064 58.100 -0.170 0.000 1.150 85 Y CB 1.296 39.760 38.460 0.005 0.000 1.200 85 Y HN 0.527 nan 8.280 nan 0.000 0.472 86 Y N 4.576 124.875 120.300 -0.001 0.000 2.334 86 Y HA 0.564 5.114 4.550 0.000 0.000 0.336 86 Y C 0.133 175.772 175.900 -0.434 0.000 0.960 86 Y CA -1.029 56.903 58.100 -0.280 0.000 1.164 86 Y CB 0.854 38.978 38.460 -0.559 0.000 1.155 86 Y HN 0.430 nan 8.280 nan 0.000 0.478 87 I N -1.218 119.337 120.570 -0.024 0.000 3.174 87 I HA 0.650 4.820 4.170 0.000 0.000 0.313 87 I C -1.887 174.328 176.117 0.164 0.000 1.155 87 I CA -1.494 59.833 61.300 0.045 0.000 0.977 87 I CB 2.641 40.621 38.000 -0.033 0.000 1.248 87 I HN 0.164 nan 8.210 nan 0.000 0.453 88 Y N 1.886 122.384 120.300 0.329 0.000 2.335 88 Y HA 0.685 5.235 4.550 -0.000 0.000 0.338 88 Y C 1.029 177.033 175.900 0.174 0.000 0.977 88 Y CA 0.157 58.403 58.100 0.244 0.000 1.114 88 Y CB 1.192 39.782 38.460 0.217 0.000 1.182 88 Y HN 1.072 nan 8.280 nan 0.000 0.463 89 G N 2.141 111.129 108.800 0.312 0.000 2.596 89 G HA2 -0.004 3.956 3.960 0.000 0.000 0.295 89 G HA3 -0.004 3.956 3.960 0.000 0.000 0.295 89 G C 0.999 175.915 174.900 0.027 0.000 1.240 89 G CA 0.485 45.692 45.100 0.177 0.000 0.985 89 G HN 1.899 nan 8.290 nan 0.000 0.555 90 G N -2.957 105.838 108.800 -0.007 0.000 2.153 90 G HA2 0.091 4.051 3.960 0.000 0.000 0.252 90 G HA3 0.091 4.051 3.960 0.000 0.000 0.252 90 G C 0.315 175.144 174.900 -0.119 0.000 0.994 90 G CA 1.069 46.137 45.100 -0.054 0.000 0.698 90 G HN 1.860 nan 8.290 nan 0.000 0.521 91 V N 1.621 121.395 119.914 -0.234 0.000 2.370 91 V HA 0.785 4.905 4.120 0.000 0.000 0.283 91 V C 0.559 176.522 176.094 -0.217 0.000 1.023 91 V CA 0.239 62.284 62.300 -0.425 0.000 0.857 91 V CB 1.536 32.670 31.823 -1.149 0.000 0.985 91 V HN 0.791 nan 8.190 nan 0.000 0.443 92 T N 3.556 118.068 114.554 -0.071 0.000 2.906 92 T HA 0.666 5.016 4.350 0.000 0.000 0.295 92 T C -3.139 171.668 174.700 0.178 0.000 1.061 92 T CA -2.626 59.544 62.100 0.116 0.000 1.000 92 T CB 2.331 71.245 68.868 0.077 0.000 1.103 92 T HN 0.317 nan 8.240 nan 0.000 0.486 93 P HA 0.296 nan 4.420 nan 0.000 0.271 93 P C -0.553 176.816 177.300 0.115 0.000 1.216 93 P CA -0.261 62.961 63.100 0.202 0.000 0.771 93 P CB 0.628 32.394 31.700 0.110 0.000 0.864 94 S N 2.441 118.203 115.700 0.104 0.000 2.399 94 S HA 0.248 4.718 4.470 0.000 0.000 0.301 94 S C 0.845 175.486 174.600 0.068 0.000 1.093 94 S CA -0.616 57.633 58.200 0.080 0.000 1.077 94 S CB -0.505 62.743 63.200 0.081 0.000 0.980 94 S HN 0.292 nan 8.310 nan 0.000 0.494 95 V N 2.823 122.771 119.914 0.057 0.000 3.528 95 V HA 0.418 4.538 4.120 0.000 0.000 0.294 95 V C 0.243 176.361 176.094 0.040 0.000 1.404 95 V CA 0.397 62.723 62.300 0.044 0.000 1.065 95 V CB -1.775 30.070 31.823 0.035 0.000 0.904 95 V HN 0.910 nan 8.190 nan 0.000 0.435 96 N N -0.728 117.998 118.700 0.043 0.000 3.575 96 N HA 0.105 4.845 4.740 0.000 0.000 0.343 96 N C 0.645 176.179 175.510 0.040 0.000 1.574 96 N CA 0.001 53.074 53.050 0.038 0.000 0.832 96 N CB 0.643 39.150 38.487 0.034 0.000 2.151 96 N HN 0.006 nan 8.380 nan 0.000 0.552 97 S N -0.678 115.043 115.700 0.034 0.000 2.595 97 S HA -0.060 4.410 4.470 0.000 0.000 0.235 97 S C 0.129 174.751 174.600 0.037 0.000 0.974 97 S CA 0.341 58.561 58.200 0.034 0.000 0.942 97 S CB -0.984 62.232 63.200 0.026 0.000 0.766 97 S HN 0.593 nan 8.310 nan 0.000 0.536 98 N N 1.444 120.167 118.700 0.039 0.000 2.705 98 N HA -0.133 4.607 4.740 0.000 0.000 0.255 98 N C -0.197 175.329 175.510 0.026 0.000 1.008 98 N CA 1.127 54.200 53.050 0.039 0.000 0.742 98 N CB -1.726 36.790 38.487 0.049 0.000 0.906 98 N HN 0.854 nan 8.380 nan 0.000 0.541 99 S N -1.845 113.868 115.700 0.021 0.000 2.794 99 S HA 0.168 4.638 4.470 0.000 0.000 0.244 99 S C -0.063 174.542 174.600 0.008 0.000 1.045 99 S CA -0.820 57.387 58.200 0.011 0.000 1.114 99 S CB 1.057 64.265 63.200 0.013 0.000 1.085 99 S HN 0.072 nan 8.310 nan 0.000 0.488 100 E N 2.429 122.634 120.200 0.010 0.000 2.392 100 E HA 0.200 4.550 4.350 0.000 0.000 0.264 100 E C -0.264 176.333 176.600 -0.004 0.000 1.024 100 E CA -0.008 56.399 56.400 0.012 0.000 0.903 100 E CB 0.297 30.012 29.700 0.024 0.000 0.963 100 E HN 0.428 nan 8.360 nan 0.000 0.432 101 N N 1.441 120.143 118.700 0.003 0.000 2.696 101 N HA 0.034 4.774 4.740 0.000 0.000 0.308 101 N C -0.703 174.812 175.510 0.008 0.000 1.915 101 N CA -0.075 52.973 53.050 -0.004 0.000 0.906 101 N CB 1.028 39.513 38.487 -0.002 0.000 1.284 101 N HN 0.163 nan 8.380 nan 0.000 0.488 102 S N 0.608 116.316 115.700 0.013 0.000 2.586 102 S HA 0.232 4.702 4.470 0.000 0.000 0.274 102 S C 0.196 174.821 174.600 0.041 0.000 1.281 102 S CA -0.498 57.728 58.200 0.044 0.000 1.035 102 S CB 1.399 64.645 63.200 0.076 0.000 0.962 102 S HN 0.274 nan 8.310 nan 0.000 0.512 103 K N 3.968 124.412 120.400 0.074 0.000 2.276 103 K HA 0.368 4.688 4.320 0.000 0.000 0.283 103 K C -0.956 175.742 176.600 0.164 0.000 1.044 103 K CA -0.197 56.139 56.287 0.081 0.000 0.944 103 K CB 0.320 32.862 32.500 0.071 0.000 1.012 103 K HN 0.617 nan 8.250 nan 0.000 0.472 104 I N 5.227 125.887 120.570 0.151 0.000 2.382 104 I HA 0.214 4.384 4.170 0.000 0.000 0.285 104 I C -0.826 175.482 176.117 0.319 0.000 1.007 104 I CA -1.011 60.477 61.300 0.313 0.000 1.142 104 I CB 1.719 39.799 38.000 0.133 0.000 1.289 104 I HN 0.282 nan 8.210 nan 0.000 0.453 105 V N 4.925 125.054 119.914 0.358 0.000 2.715 105 V HA 0.910 5.030 4.120 0.000 0.000 0.310 105 V C 0.348 176.390 176.094 -0.087 0.000 1.054 105 V CA -0.425 61.952 62.300 0.130 0.000 0.928 105 V CB 1.898 33.738 31.823 0.028 0.000 1.007 105 V HN 0.894 nan 8.190 nan 0.000 0.437 106 G N 2.046 110.525 108.800 -0.536 0.000 2.684 106 G HA2 0.502 4.462 3.960 0.000 0.000 0.290 106 G HA3 0.502 4.462 3.960 0.000 0.000 0.290 106 G C -1.717 172.733 174.900 -0.750 0.000 1.425 106 G CA -0.727 43.538 45.100 -1.392 0.000 0.822 106 G HN 0.497 nan 8.290 nan 0.000 0.482 107 N N -0.229 118.093 118.700 -0.631 0.000 2.362 107 N HA 0.467 5.207 4.740 0.000 0.000 0.298 107 N C -1.411 173.909 175.510 -0.317 0.000 1.048 107 N CA -0.485 52.350 53.050 -0.357 0.000 0.858 107 N CB 2.691 41.008 38.487 -0.282 0.000 1.218 107 N HN 0.392 nan 8.380 nan 0.000 0.488 108 L N 2.979 124.058 121.223 -0.241 0.000 2.295 108 L HA 0.502 4.842 4.340 0.000 0.000 0.281 108 L C -1.614 175.076 176.870 -0.300 0.000 1.018 108 L CA -0.469 54.217 54.840 -0.257 0.000 0.841 108 L CB 0.505 42.430 42.059 -0.223 0.000 1.218 108 L HN 0.320 nan 8.230 nan 0.000 0.424 109 L N 6.320 127.318 121.223 -0.376 0.000 2.329 109 L HA 0.589 4.929 4.340 0.000 0.000 0.279 109 L C -0.466 176.165 176.870 -0.399 0.000 1.014 109 L CA -0.082 54.558 54.840 -0.333 0.000 0.814 109 L CB 1.781 43.662 42.059 -0.296 0.000 1.257 109 L HN 0.471 nan 8.230 nan 0.000 0.424 110 I N 2.718 123.093 120.570 -0.325 0.000 2.447 110 I HA 0.312 4.482 4.170 0.000 0.000 0.287 110 I C -0.653 175.320 176.117 -0.239 0.000 1.023 110 I CA -0.596 60.512 61.300 -0.319 0.000 1.083 110 I CB 1.660 39.557 38.000 -0.171 0.000 1.245 110 I HN 0.583 nan 8.210 nan 0.000 0.434 111 D N 5.310 125.507 120.400 -0.338 0.000 2.723 111 D HA -0.180 4.460 4.640 0.000 0.000 0.236 111 D C 1.137 177.451 176.300 0.023 0.000 1.138 111 D CA 1.639 55.628 54.000 -0.019 0.000 0.676 111 D CB -0.876 39.993 40.800 0.115 0.000 1.069 111 D HN 1.168 nan 8.370 nan 0.000 0.430 112 G N -2.128 106.555 108.800 -0.196 0.000 2.189 112 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 112 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 112 G C 0.339 175.255 174.900 0.027 0.000 0.975 112 G CA 0.449 45.587 45.100 0.063 0.000 0.644 112 G HN 0.672 nan 8.290 nan 0.000 0.537 113 V N 0.769 120.657 119.914 -0.042 0.000 2.448 113 V HA 0.566 4.686 4.120 0.000 0.000 0.295 113 V C 0.485 176.533 176.094 -0.078 0.000 1.025 113 V CA -0.726 61.554 62.300 -0.034 0.000 0.859 113 V CB 1.809 33.623 31.823 -0.016 0.000 0.988 113 V HN 0.481 nan 8.190 nan 0.000 0.431 114 Q N 3.951 123.709 119.800 -0.069 0.000 2.263 114 Q HA 0.055 4.395 4.340 0.000 0.000 0.289 114 Q C 0.589 176.537 176.000 -0.086 0.000 1.061 114 Q CA 0.852 56.597 55.803 -0.097 0.000 0.927 114 Q CB 0.882 29.572 28.738 -0.080 0.000 1.154 114 Q HN 0.648 nan 8.270 nan 0.000 0.378 115 Q N 3.202 122.936 119.800 -0.110 0.000 2.390 115 Q HA 0.265 4.605 4.340 0.000 0.000 0.216 115 Q C -0.266 175.704 176.000 -0.050 0.000 0.916 115 Q CA 0.747 56.503 55.803 -0.079 0.000 0.911 115 Q CB 0.602 29.272 28.738 -0.114 0.000 1.035 115 Q HN 0.682 nan 8.270 nan 0.000 0.541 116 K N -0.522 119.837 120.400 -0.068 0.000 2.625 116 K HA 0.267 4.587 4.320 0.000 0.000 0.284 116 K C -1.505 175.056 176.600 -0.066 0.000 0.984 116 K CA -0.142 56.123 56.287 -0.035 0.000 0.865 116 K CB 1.618 34.135 32.500 0.028 0.000 1.468 116 K HN -0.189 nan 8.250 nan 0.000 0.407 117 T N 3.371 117.889 114.554 -0.059 0.000 2.733 117 T HA 0.361 4.711 4.350 0.000 0.000 0.294 117 T C -0.247 174.419 174.700 -0.057 0.000 0.956 117 T CA -0.523 61.521 62.100 -0.094 0.000 0.987 117 T CB 0.054 68.867 68.868 -0.091 0.000 0.920 117 T HN 0.282 nan 8.240 nan 0.000 0.470 118 L N 4.887 126.067 121.223 -0.073 0.000 2.313 118 L HA 0.476 4.816 4.340 0.000 0.000 0.282 118 L C 0.036 176.892 176.870 -0.023 0.000 1.092 118 L CA -0.443 54.391 54.840 -0.010 0.000 0.831 118 L CB 0.416 42.512 42.059 0.063 0.000 1.159 118 L HN 0.501 nan 8.230 nan 0.000 0.442 119 I N 4.510 125.070 120.570 -0.018 0.000 2.330 119 I HA 0.209 4.379 4.170 0.000 0.000 0.289 119 I C -0.074 176.022 176.117 -0.034 0.000 1.001 119 I CA -0.591 60.702 61.300 -0.012 0.000 1.193 119 I CB 1.013 39.006 38.000 -0.012 0.000 1.345 119 I HN 0.665 nan 8.210 nan 0.000 0.461 120 N N 5.769 124.457 118.700 -0.019 0.000 2.714 120 N HA -0.146 4.594 4.740 0.000 0.000 0.252 120 N C -1.537 173.869 175.510 -0.173 0.000 1.014 120 N CA 0.359 53.364 53.050 -0.074 0.000 0.735 120 N CB -0.708 37.743 38.487 -0.059 0.000 0.924 120 N HN 0.539 nan 8.380 nan 0.000 0.540 121 P HA -0.051 nan 4.420 nan 0.000 0.221 121 P C 0.884 177.864 177.300 -0.534 0.000 1.150 121 P CA 1.144 63.865 63.100 -0.631 0.000 0.800 121 P CB 0.319 31.404 31.700 -1.024 0.000 0.787 122 I N -4.623 115.685 120.570 -0.436 0.000 3.074 122 I HA 0.660 4.830 4.170 0.000 0.000 0.310 122 I C -0.932 174.973 176.117 -0.354 0.000 1.153 122 I CA -1.671 59.376 61.300 -0.422 0.000 0.993 122 I CB 2.791 40.419 38.000 -0.621 0.000 1.237 122 I HN -0.389 nan 8.210 nan 0.000 0.443 123 K N 3.309 123.513 120.400 -0.327 0.000 2.427 123 K HA 0.712 5.032 4.320 0.000 0.000 0.252 123 K C -1.908 174.494 176.600 -0.330 0.000 0.931 123 K CA -0.613 55.509 56.287 -0.275 0.000 0.793 123 K CB 2.272 34.667 32.500 -0.175 0.000 1.211 123 K HN 0.741 nan 8.250 nan 0.000 0.426 124 I N 3.693 124.056 120.570 -0.345 0.000 2.468 124 I HA 0.170 4.340 4.170 0.000 0.000 0.285 124 I C -0.393 175.592 176.117 -0.220 0.000 1.039 124 I CA -0.625 60.447 61.300 -0.379 0.000 1.074 124 I CB 1.958 39.563 38.000 -0.658 0.000 1.228 124 I HN 0.680 nan 8.210 nan 0.000 0.436 125 D N 4.107 124.422 120.400 -0.142 0.000 2.354 125 D HA 0.010 4.651 4.640 0.000 0.000 0.209 125 D C 0.451 176.739 176.300 -0.019 0.000 1.015 125 D CA 0.613 54.573 54.000 -0.066 0.000 0.867 125 D CB 0.384 41.157 40.800 -0.045 0.000 0.933 125 D HN 0.514 nan 8.370 nan 0.000 0.520 126 K N 1.083 121.479 120.400 -0.008 0.000 2.143 126 K HA 0.312 4.632 4.320 0.000 0.000 0.272 126 K C -2.034 174.634 176.600 0.115 0.000 1.001 126 K CA -1.398 54.923 56.287 0.055 0.000 0.915 126 K CB 1.749 34.292 32.500 0.072 0.000 1.047 126 K HN -0.250 nan 8.250 nan 0.000 0.458 127 P HA -0.044 nan 4.420 nan 0.000 0.225 127 P C -0.090 177.284 177.300 0.124 0.000 1.156 127 P CA 0.862 64.030 63.100 0.114 0.000 0.787 127 P CB 0.298 32.041 31.700 0.071 0.000 0.802 128 I N 0.389 121.024 120.570 0.108 0.000 2.478 128 I HA 0.350 4.520 4.170 0.000 0.000 0.287 128 I C -0.499 175.663 176.117 0.075 0.000 1.042 128 I CA -1.266 60.041 61.300 0.012 0.000 1.067 128 I CB 1.623 39.624 38.000 0.002 0.000 1.233 128 I HN -0.202 nan 8.210 nan 0.000 0.431 129 F N 2.652 122.586 119.950 -0.026 0.000 2.613 129 F HA 0.796 5.323 4.527 -0.000 0.000 0.314 129 F C -0.035 175.738 175.800 -0.045 0.000 1.075 129 F CA -0.969 56.997 58.000 -0.057 0.000 0.945 129 F CB 1.069 40.003 39.000 -0.110 0.000 1.310 129 F HN 0.383 nan 8.300 nan 0.000 0.467 130 T N -0.746 113.896 114.554 0.147 0.000 2.913 130 T HA 0.425 4.775 4.350 0.000 0.000 0.287 130 T C 0.987 175.778 174.700 0.152 0.000 1.008 130 T CA -0.620 61.518 62.100 0.065 0.000 1.067 130 T CB 1.201 70.085 68.868 0.026 0.000 0.996 130 T HN 0.727 nan 8.240 nan 0.000 0.513 131 I N 0.856 121.468 120.570 0.071 0.000 2.454 131 I HA -0.168 4.002 4.170 0.000 0.000 0.254 131 I C 2.946 179.054 176.117 -0.014 0.000 1.156 131 I CA 1.176 62.513 61.300 0.061 0.000 1.433 131 I CB -0.394 37.579 38.000 -0.045 0.000 1.082 131 I HN 0.838 nan 8.210 nan 0.000 0.432 132 Q N 1.328 121.047 119.800 -0.134 0.000 2.096 132 Q HA -0.301 4.039 4.340 0.000 0.000 0.204 132 Q C 2.130 177.975 176.000 -0.260 0.000 0.982 132 Q CA 2.134 57.615 55.803 -0.537 0.000 0.850 132 Q CB -0.067 28.191 28.738 -0.800 0.000 0.901 132 Q HN 0.533 nan 8.270 nan 0.000 0.422 133 E N -0.751 119.344 120.200 -0.174 0.000 2.047 133 E HA -0.200 4.150 4.350 0.000 0.000 0.191 133 E C 1.737 178.143 176.600 -0.322 0.000 0.987 133 E CA 1.049 57.175 56.400 -0.456 0.000 0.799 133 E CB -0.240 28.973 29.700 -0.810 0.000 0.752 133 E HN 0.437 nan 8.360 nan 0.000 0.449 134 F N 1.784 121.553 119.950 -0.300 0.000 2.102 134 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 134 F C 2.028 177.684 175.800 -0.239 0.000 1.105 134 F CA 2.053 59.858 58.000 -0.326 0.000 1.239 134 F CB -0.308 38.567 39.000 -0.207 0.000 0.991 134 F HN 0.097 nan 8.300 nan 0.000 0.474 135 D N -0.419 120.056 120.400 0.126 0.000 2.097 135 D HA -0.274 4.366 4.640 0.000 0.000 0.195 135 D C 2.186 178.495 176.300 0.014 0.000 0.989 135 D CA 1.554 55.603 54.000 0.081 0.000 0.827 135 D CB -0.610 40.260 40.800 0.117 0.000 0.966 135 D HN 0.297 nan 8.370 nan 0.000 0.456 136 F N 1.408 121.331 119.950 -0.045 0.000 2.095 136 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 136 F C 2.096 177.863 175.800 -0.055 0.000 1.104 136 F CA 1.667 59.693 58.000 0.042 0.000 1.232 136 F CB -0.194 38.879 39.000 0.121 0.000 0.987 136 F HN -0.119 nan 8.300 nan 0.000 0.475 137 K N 0.287 120.483 120.400 -0.340 0.000 2.057 137 K HA -0.161 4.159 4.320 0.000 0.000 0.207 137 K C 2.283 178.602 176.600 -0.469 0.000 1.049 137 K CA 1.855 57.841 56.287 -0.501 0.000 0.931 137 K CB -0.508 31.716 32.500 -0.460 0.000 0.714 137 K HN 0.442 nan 8.250 nan 0.000 0.440 138 I N 1.143 121.430 120.570 -0.472 0.000 2.315 138 I HA -0.273 3.897 4.170 0.000 0.000 0.248 138 I C 2.214 178.199 176.117 -0.219 0.000 1.117 138 I CA 1.191 62.272 61.300 -0.366 0.000 1.404 138 I CB 0.084 37.848 38.000 -0.393 0.000 1.071 138 I HN 0.117 nan 8.210 nan 0.000 0.419 139 R N 0.026 120.360 120.500 -0.277 0.000 2.081 139 R HA -0.168 4.172 4.340 0.000 0.000 0.235 139 R C 2.320 178.455 176.300 -0.274 0.000 1.131 139 R CA 1.168 57.089 56.100 -0.298 0.000 0.960 139 R CB -0.373 29.677 30.300 -0.417 0.000 0.856 139 R HN 0.452 nan 8.270 nan 0.000 0.436 140 Q N -0.134 119.458 119.800 -0.347 0.000 2.084 140 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 140 Q C 1.872 177.765 176.000 -0.178 0.000 0.978 140 Q CA 1.531 57.160 55.803 -0.291 0.000 0.844 140 Q CB -0.358 28.091 28.738 -0.483 0.000 0.898 140 Q HN 0.411 nan 8.270 nan 0.000 0.426 141 Y N 0.996 121.138 120.300 -0.264 0.000 2.145 141 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 141 Y C 2.069 177.895 175.900 -0.124 0.000 1.145 141 Y CA 1.411 59.400 58.100 -0.185 0.000 1.148 141 Y CB -0.399 37.950 38.460 -0.185 0.000 0.981 141 Y HN 0.021 nan 8.280 nan 0.000 0.507 142 L N -0.685 120.446 121.223 -0.153 0.000 2.083 142 L HA -0.257 4.083 4.340 0.000 0.000 0.209 142 L C 2.491 179.231 176.870 -0.218 0.000 1.083 142 L CA 1.554 56.299 54.840 -0.159 0.000 0.752 142 L CB -0.494 41.481 42.059 -0.140 0.000 0.899 142 L HN 0.334 nan 8.230 nan 0.000 0.433 143 M N -0.975 118.484 119.600 -0.235 0.000 2.099 143 M HA -0.227 4.253 4.480 0.000 0.000 0.262 143 M C 2.329 178.547 176.300 -0.137 0.000 1.067 143 M CA 1.832 57.033 55.300 -0.165 0.000 1.124 143 M CB -0.292 32.266 32.600 -0.070 0.000 1.353 143 M HN 0.200 nan 8.290 nan 0.000 0.410 144 Q N -0.907 118.782 119.800 -0.186 0.000 2.119 144 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 144 Q C 1.870 177.696 176.000 -0.290 0.000 0.972 144 Q CA 1.831 57.519 55.803 -0.192 0.000 0.847 144 Q CB -0.069 28.559 28.738 -0.183 0.000 0.903 144 Q HN 0.505 nan 8.270 nan 0.000 0.433 145 T N -1.067 113.195 114.554 -0.486 0.000 2.983 145 T HA 0.004 4.354 4.350 0.000 0.000 0.250 145 T C 0.638 174.881 174.700 -0.762 0.000 1.037 145 T CA 0.746 62.414 62.100 -0.720 0.000 1.142 145 T CB 0.019 68.168 68.868 -1.199 0.000 0.876 145 T HN 0.220 nan 8.240 nan 0.000 0.455 146 Y N 0.916 121.087 120.300 -0.214 0.000 2.481 146 Y HA 0.343 4.893 4.550 -0.000 0.000 0.247 146 Y C 0.373 176.300 175.900 0.044 0.000 1.151 146 Y CA -0.851 57.208 58.100 -0.068 0.000 1.238 146 Y CB 0.317 38.693 38.460 -0.139 0.000 1.179 146 Y HN -0.103 nan 8.280 nan 0.000 0.524 147 K N 0.635 121.067 120.400 0.053 0.000 3.071 147 K HA -0.214 4.106 4.320 0.000 0.000 0.262 147 K C 0.975 177.672 176.600 0.161 0.000 0.977 147 K CA 0.841 57.176 56.287 0.081 0.000 0.721 147 K CB -2.014 30.539 32.500 0.088 0.000 1.293 147 K HN 0.555 nan 8.250 nan 0.000 0.475 148 I N -3.344 117.268 120.570 0.070 0.000 2.700 148 I HA -0.196 3.974 4.170 0.000 0.000 0.261 148 I C 0.979 177.188 176.117 0.154 0.000 1.219 148 I CA 1.457 62.820 61.300 0.104 0.000 1.463 148 I CB -0.864 37.002 38.000 -0.223 0.000 1.092 148 I HN 0.157 nan 8.210 nan 0.000 0.452 149 Y N 1.258 121.674 120.300 0.193 0.000 2.636 149 Y HA 0.398 4.948 4.550 0.000 0.000 0.260 149 Y C 0.222 176.226 175.900 0.173 0.000 1.177 149 Y CA -1.871 56.345 58.100 0.192 0.000 1.209 149 Y CB -0.508 38.027 38.460 0.124 0.000 1.166 149 Y HN 0.250 nan 8.280 nan 0.000 0.531 150 D N 1.776 122.342 120.400 0.277 0.000 2.264 150 D HA 0.137 4.777 4.640 0.000 0.000 0.250 150 D C -1.458 174.943 176.300 0.168 0.000 1.113 150 D CA -2.018 52.095 54.000 0.188 0.000 0.871 150 D CB 1.516 42.394 40.800 0.129 0.000 1.167 150 D HN -0.079 nan 8.370 nan 0.000 0.447 151 P HA -0.155 nan 4.420 nan 0.000 0.221 151 P C 0.180 177.521 177.300 0.068 0.000 1.145 151 P CA 0.943 64.107 63.100 0.106 0.000 0.795 151 P CB 0.302 32.053 31.700 0.085 0.000 0.775 152 N N -0.167 118.567 118.700 0.056 0.000 2.336 152 N HA 0.017 4.757 4.740 0.000 0.000 0.189 152 N C 0.585 176.089 175.510 -0.010 0.000 1.113 152 N CA 0.233 53.296 53.050 0.022 0.000 0.858 152 N CB 0.115 38.614 38.487 0.021 0.000 0.970 152 N HN 0.266 nan 8.380 nan 0.000 0.471 153 S N 0.926 116.625 115.700 -0.001 0.000 2.586 153 S HA 0.344 4.814 4.470 0.000 0.000 0.274 153 S C -1.487 172.990 174.600 -0.205 0.000 1.281 153 S CA -1.027 57.112 58.200 -0.102 0.000 1.035 153 S CB 2.201 65.416 63.200 0.025 0.000 0.962 153 S HN -0.030 nan 8.310 nan 0.000 0.512 154 P HA 0.029 nan 4.420 nan 0.000 0.236 154 P C -0.523 176.604 177.300 -0.287 0.000 1.177 154 P CA 0.356 63.241 63.100 -0.358 0.000 0.773 154 P CB -0.188 31.290 31.700 -0.370 0.000 0.878 155 Y N 1.819 122.155 120.300 0.060 0.000 2.496 155 Y HA 0.128 4.678 4.550 -0.000 0.000 0.334 155 Y C 1.956 177.806 175.900 -0.083 0.000 1.080 155 Y CA -0.411 57.717 58.100 0.047 0.000 1.355 155 Y CB -0.238 38.307 38.460 0.141 0.000 1.193 155 Y HN -0.044 nan 8.280 nan 0.000 0.523 156 I N -1.467 119.046 120.570 -0.094 0.000 4.338 156 I HA 0.437 4.607 4.170 0.000 0.000 0.329 156 I C -0.427 175.334 176.117 -0.594 0.000 1.378 156 I CA -0.330 60.757 61.300 -0.356 0.000 1.170 156 I CB 0.519 38.449 38.000 -0.117 0.000 1.206 156 I HN 0.263 nan 8.210 nan 0.000 0.432 157 K N 1.224 121.406 120.400 -0.363 0.000 2.527 157 K HA 0.794 5.114 4.320 0.000 0.000 0.260 157 K C -0.851 176.007 176.600 0.430 0.000 0.937 157 K CA -0.730 55.547 56.287 -0.016 0.000 0.826 157 K CB 2.690 35.274 32.500 0.140 0.000 1.359 157 K HN 0.213 nan 8.250 nan 0.000 0.434 158 G N 1.315 110.511 108.800 0.660 0.000 2.616 158 G HA2 0.465 4.425 3.960 0.000 0.000 0.294 158 G HA3 0.465 4.425 3.960 0.000 0.000 0.294 158 G C -2.025 173.181 174.900 0.510 0.000 1.489 158 G CA -0.584 44.893 45.100 0.629 0.000 0.836 158 G HN 0.307 nan 8.290 nan 0.000 0.527 159 Q N -0.746 119.327 119.800 0.455 0.000 2.389 159 Q HA 0.690 5.030 4.340 0.000 0.000 0.277 159 Q C -1.137 175.090 176.000 0.378 0.000 1.082 159 Q CA -0.772 55.271 55.803 0.400 0.000 0.810 159 Q CB 3.047 32.018 28.738 0.388 0.000 1.374 159 Q HN 0.667 nan 8.270 nan 0.000 0.422 160 L N 0.923 122.360 121.223 0.357 0.000 2.305 160 L HA 0.550 4.890 4.340 0.000 0.000 0.284 160 L C -1.170 175.923 176.870 0.371 0.000 1.013 160 L CA 0.068 55.122 54.840 0.357 0.000 0.819 160 L CB 1.289 43.559 42.059 0.351 0.000 1.227 160 L HN 0.597 nan 8.230 nan 0.000 0.417 161 E N 6.289 126.693 120.200 0.340 0.000 2.176 161 E HA 0.450 4.800 4.350 0.000 0.000 0.267 161 E C -1.114 175.629 176.600 0.238 0.000 0.893 161 E CA -0.795 55.764 56.400 0.265 0.000 0.761 161 E CB 2.332 32.205 29.700 0.289 0.000 1.133 161 E HN 0.423 nan 8.360 nan 0.000 0.409 162 I N 2.213 122.895 120.570 0.186 0.000 2.355 162 I HA 0.294 4.464 4.170 0.000 0.000 0.288 162 I C 0.136 176.280 176.117 0.045 0.000 0.999 162 I CA -0.773 60.604 61.300 0.127 0.000 1.163 162 I CB 0.982 39.039 38.000 0.096 0.000 1.316 162 I HN 0.480 nan 8.210 nan 0.000 0.454 163 A N 8.191 130.923 122.820 -0.146 0.000 2.302 163 A HA 0.667 4.987 4.320 0.000 0.000 0.295 163 A C -0.243 177.181 177.584 -0.268 0.000 1.235 163 A CA -0.303 51.594 52.037 -0.233 0.000 0.876 163 A CB 0.187 18.855 19.000 -0.554 0.000 1.133 163 A HN 0.501 nan 8.150 nan 0.000 0.533 164 I N 2.444 122.886 120.570 -0.212 0.000 2.530 164 I HA 0.213 4.383 4.170 0.000 0.000 0.297 164 I C -0.245 175.781 176.117 -0.151 0.000 1.011 164 I CA -1.096 60.128 61.300 -0.126 0.000 1.107 164 I CB 1.417 39.376 38.000 -0.069 0.000 1.285 164 I HN 0.558 nan 8.210 nan 0.000 0.436 165 N N 4.213 122.861 118.700 -0.088 0.000 2.359 165 N HA 0.174 4.914 4.740 0.000 0.000 0.261 165 N C 1.017 176.478 175.510 -0.081 0.000 1.267 165 N CA 0.943 53.950 53.050 -0.070 0.000 0.864 165 N CB 0.570 39.038 38.487 -0.031 0.000 1.063 165 N HN 0.975 nan 8.380 nan 0.000 0.474 166 G N 1.988 110.735 108.800 -0.088 0.000 2.155 166 G HA2 -0.232 3.728 3.960 0.000 0.000 0.135 166 G HA3 -0.232 3.728 3.960 0.000 0.000 0.135 166 G C 0.246 175.078 174.900 -0.114 0.000 1.023 166 G CA -0.183 44.869 45.100 -0.079 0.000 0.688 166 G HN 0.606 nan 8.290 nan 0.000 0.499 167 N N -0.976 117.619 118.700 -0.176 0.000 2.753 167 N HA -0.154 4.586 4.740 0.000 0.000 0.251 167 N C 0.291 175.592 175.510 -0.348 0.000 1.097 167 N CA 1.811 54.717 53.050 -0.240 0.000 0.786 167 N CB -0.681 37.770 38.487 -0.061 0.000 1.137 167 N HN 0.784 nan 8.380 nan 0.000 0.566 168 K N 1.396 121.590 120.400 -0.344 0.000 2.250 168 K HA 0.144 4.464 4.320 0.000 0.000 0.285 168 K C -0.355 176.052 176.600 -0.321 0.000 1.097 168 K CA -0.097 56.048 56.287 -0.237 0.000 0.913 168 K CB 0.396 32.819 32.500 -0.129 0.000 1.179 168 K HN 0.163 nan 8.250 nan 0.000 0.462 169 H N 3.044 122.094 119.070 -0.034 0.000 2.700 169 H HA 0.114 4.670 4.556 -0.000 0.000 0.269 169 H C -0.025 175.266 175.328 -0.062 0.000 1.222 169 H CA -0.383 55.641 56.048 -0.039 0.000 1.254 169 H CB 0.465 30.215 29.762 -0.019 0.000 1.413 169 H HN 0.409 nan 8.280 nan 0.000 0.507 170 E N 1.422 121.636 120.200 0.023 0.000 2.414 170 E HA 0.053 4.403 4.350 0.000 0.000 0.263 170 E C 0.019 176.476 176.600 -0.238 0.000 1.000 170 E CA 0.140 56.466 56.400 -0.123 0.000 0.914 170 E CB 1.475 31.212 29.700 0.061 0.000 0.948 170 E HN 0.385 nan 8.360 nan 0.000 0.444 171 S N 2.914 118.264 115.700 -0.584 0.000 2.557 171 S HA 0.656 5.126 4.470 0.000 0.000 0.291 171 S C -1.553 172.597 174.600 -0.750 0.000 1.116 171 S CA -0.663 57.295 58.200 -0.404 0.000 0.992 171 S CB 0.268 63.382 63.200 -0.142 0.000 1.028 171 S HN 0.303 nan 8.310 nan 0.000 0.484 172 F N 2.964 123.007 119.950 0.156 0.000 2.556 172 F HA 0.448 4.974 4.527 -0.000 0.000 0.314 172 F C 0.212 176.113 175.800 0.169 0.000 1.106 172 F CA -1.064 57.026 58.000 0.150 0.000 0.911 172 F CB 1.415 40.511 39.000 0.159 0.000 1.190 172 F HN 0.532 nan 8.300 nan 0.000 0.448 173 N N 2.676 121.569 118.700 0.322 0.000 2.475 173 N HA 0.147 4.887 4.740 0.000 0.000 0.267 173 N C 0.356 176.036 175.510 0.284 0.000 1.169 173 N CA 0.248 53.469 53.050 0.285 0.000 0.947 173 N CB 0.769 39.395 38.487 0.232 0.000 1.061 173 N HN 0.759 nan 8.380 nan 0.000 0.466 174 L N 2.901 124.293 121.223 0.282 0.000 2.509 174 L HA 0.062 4.402 4.340 0.000 0.000 0.222 174 L C 0.040 176.887 176.870 -0.039 0.000 1.123 174 L CA 0.450 55.360 54.840 0.116 0.000 0.856 174 L CB -0.102 41.971 42.059 0.023 0.000 0.985 174 L HN 0.606 nan 8.230 nan 0.000 0.456 175 Y N -0.429 120.036 120.300 0.276 0.000 2.685 175 Y HA 0.104 4.654 4.550 -0.000 0.000 0.339 175 Y C 0.255 176.252 175.900 0.162 0.000 0.961 175 Y CA -1.531 56.715 58.100 0.242 0.000 1.330 175 Y CB -0.012 38.591 38.460 0.238 0.000 1.269 175 Y HN 0.117 nan 8.280 nan 0.000 0.566 176 D N 0.644 121.171 120.400 0.211 0.000 2.619 176 D HA 0.488 5.128 4.640 0.000 0.000 0.224 176 D C 0.026 176.394 176.300 0.114 0.000 1.133 176 D CA 0.123 54.221 54.000 0.162 0.000 1.017 176 D CB 0.267 41.161 40.800 0.156 0.000 1.077 176 D HN 0.270 nan 8.370 nan 0.000 0.503 177 A N 0.907 123.791 122.820 0.106 0.000 2.586 177 A HA 0.697 5.017 4.320 0.000 0.000 0.290 177 A C -0.277 177.346 177.584 0.066 0.000 1.086 177 A CA -0.667 51.409 52.037 0.064 0.000 0.665 177 A CB 1.263 20.286 19.000 0.039 0.000 1.279 177 A HN 0.370 nan 8.150 nan 0.000 0.423 178 T N -2.051 112.528 114.554 0.042 0.000 2.927 178 T HA 0.577 4.927 4.350 0.000 0.000 0.286 178 T C 1.160 175.881 174.700 0.036 0.000 1.040 178 T CA 0.342 62.467 62.100 0.041 0.000 1.010 178 T CB 1.187 70.071 68.868 0.027 0.000 1.177 178 T HN 1.761 nan 8.240 nan 0.000 0.546 179 S N -0.161 115.560 115.700 0.035 0.000 2.547 179 S HA -0.016 4.454 4.470 0.000 0.000 0.235 179 S C 1.511 176.123 174.600 0.021 0.000 0.980 179 S CA 0.651 58.870 58.200 0.032 0.000 0.941 179 S CB -0.678 62.539 63.200 0.030 0.000 0.763 179 S HN 0.599 nan 8.310 nan 0.000 0.532 180 S N 0.887 116.596 115.700 0.015 0.000 2.523 180 S HA 0.289 4.759 4.470 0.000 0.000 0.217 180 S C 0.410 175.011 174.600 0.002 0.000 0.996 180 S CA -0.402 57.802 58.200 0.007 0.000 0.921 180 S CB 0.199 63.401 63.200 0.004 0.000 0.829 180 S HN 0.476 nan 8.310 nan 0.000 0.495 181 S N 3.528 119.229 115.700 0.002 0.000 2.544 181 S HA 0.172 4.642 4.470 0.000 0.000 0.290 181 S C 0.735 175.321 174.600 -0.023 0.000 1.276 181 S CA -0.117 58.073 58.200 -0.017 0.000 1.075 181 S CB 0.414 63.601 63.200 -0.020 0.000 0.849 181 S HN 0.625 nan 8.310 nan 0.000 0.494 182 T N 1.196 115.722 114.554 -0.047 0.000 2.862 182 T HA 0.410 4.760 4.350 0.000 0.000 0.276 182 T C 1.175 175.759 174.700 -0.193 0.000 0.974 182 T CA -0.926 61.143 62.100 -0.051 0.000 0.966 182 T CB 0.784 69.635 68.868 -0.029 0.000 1.072 182 T HN 0.499 nan 8.240 nan 0.000 0.538 183 R N -0.036 120.294 120.500 -0.283 0.000 2.096 183 R HA -0.075 4.265 4.340 0.000 0.000 0.235 183 R C 2.840 178.755 176.300 -0.642 0.000 1.127 183 R CA 1.418 57.060 56.100 -0.765 0.000 0.968 183 R CB -0.681 29.189 30.300 -0.716 0.000 0.861 183 R HN 0.741 nan 8.270 nan 0.000 0.440 184 S N 0.753 116.340 115.700 -0.188 0.000 2.359 184 S HA -0.180 4.290 4.470 0.000 0.000 0.224 184 S C 1.350 175.914 174.600 -0.061 0.000 1.035 184 S CA 1.709 59.898 58.200 -0.019 0.000 1.018 184 S CB -0.222 62.983 63.200 0.008 0.000 0.876 184 S HN 0.250 nan 8.310 nan 0.000 0.448 185 D N 1.085 121.416 120.400 -0.115 0.000 2.104 185 D HA -0.068 4.572 4.640 0.000 0.000 0.194 185 D C 1.910 178.139 176.300 -0.118 0.000 0.994 185 D CA 1.345 55.280 54.000 -0.108 0.000 0.830 185 D CB -0.406 40.346 40.800 -0.081 0.000 0.959 185 D HN 0.483 nan 8.370 nan 0.000 0.452 186 I N 0.078 120.544 120.570 -0.174 0.000 2.439 186 I HA -0.199 3.971 4.170 0.000 0.000 0.251 186 I C 1.669 177.810 176.117 0.039 0.000 1.139 186 I CA 0.573 61.807 61.300 -0.110 0.000 1.438 186 I CB -0.062 37.824 38.000 -0.190 0.000 1.085 186 I HN -0.116 nan 8.210 nan 0.000 0.427 187 F N 0.872 120.792 119.950 -0.050 0.000 2.743 187 F HA 0.067 4.594 4.527 0.000 0.000 0.297 187 F C 2.207 177.955 175.800 -0.086 0.000 1.131 187 F CA 0.169 58.185 58.000 0.026 0.000 1.426 187 F CB -0.980 38.234 39.000 0.355 0.000 1.116 187 F HN -0.067 nan 8.300 nan 0.000 0.583 188 K N 1.291 121.608 120.400 -0.137 0.000 2.218 188 K HA -0.226 4.094 4.320 0.000 0.000 0.205 188 K C 2.048 178.448 176.600 -0.334 0.000 1.046 188 K CA 1.481 57.425 56.287 -0.571 0.000 0.933 188 K CB -0.064 32.146 32.500 -0.484 0.000 0.728 188 K HN 0.345 nan 8.250 nan 0.000 0.454 189 K N -0.541 119.706 120.400 -0.256 0.000 2.211 189 K HA -0.191 4.129 4.320 0.000 0.000 0.204 189 K C 1.123 177.662 176.600 -0.102 0.000 1.047 189 K CA 1.521 57.692 56.287 -0.193 0.000 0.935 189 K CB -0.380 31.986 32.500 -0.224 0.000 0.728 189 K HN 0.121 nan 8.250 nan 0.000 0.452 190 Y N 1.918 122.262 120.300 0.073 0.000 2.632 190 Y HA 0.079 4.629 4.550 0.000 0.000 0.301 190 Y C 1.482 177.444 175.900 0.104 0.000 1.172 190 Y CA 0.097 58.254 58.100 0.094 0.000 1.328 190 Y CB -0.195 38.339 38.460 0.123 0.000 1.016 190 Y HN 0.050 nan 8.280 nan 0.000 0.529 191 K N 0.307 120.793 120.400 0.144 0.000 2.362 191 K HA -0.152 4.168 4.320 0.000 0.000 0.200 191 K C 1.129 177.822 176.600 0.155 0.000 1.046 191 K CA 1.306 57.671 56.287 0.130 0.000 0.952 191 K CB -0.186 32.296 32.500 -0.031 0.000 0.753 191 K HN 0.458 nan 8.250 nan 0.000 0.466 192 D N 0.067 120.556 120.400 0.149 0.000 2.371 192 D HA -0.190 4.450 4.640 0.000 0.000 0.221 192 D C 0.287 176.696 176.300 0.182 0.000 0.986 192 D CA 0.264 54.358 54.000 0.156 0.000 0.899 192 D CB -0.605 40.284 40.800 0.149 0.000 0.902 192 D HN 0.124 nan 8.370 nan 0.000 0.530 193 N N 0.324 119.144 118.700 0.199 0.000 2.696 193 N HA -0.221 4.519 4.740 0.000 0.000 0.249 193 N C -0.903 174.700 175.510 0.155 0.000 1.090 193 N CA 0.265 53.425 53.050 0.183 0.000 0.716 193 N CB -0.650 37.971 38.487 0.222 0.000 1.020 193 N HN 0.384 nan 8.380 nan 0.000 0.548 194 K N 0.931 121.423 120.400 0.154 0.000 2.491 194 K HA 0.011 4.331 4.320 0.000 0.000 0.279 194 K C -0.054 176.585 176.600 0.064 0.000 1.026 194 K CA 0.780 57.143 56.287 0.126 0.000 1.070 194 K CB 0.559 33.164 32.500 0.176 0.000 0.887 194 K HN 0.090 nan 8.250 nan 0.000 0.481 195 T N 3.429 117.994 114.554 0.017 0.000 2.893 195 T HA 0.581 4.931 4.350 0.000 0.000 0.291 195 T C -0.255 174.333 174.700 -0.188 0.000 1.028 195 T CA -0.670 61.380 62.100 -0.083 0.000 0.995 195 T CB 1.147 69.998 68.868 -0.028 0.000 1.051 195 T HN 0.347 nan 8.240 nan 0.000 0.470 196 I N 2.471 122.772 120.570 -0.448 0.000 2.647 196 I HA 0.376 4.546 4.170 0.000 0.000 0.295 196 I C -0.589 175.158 176.117 -0.618 0.000 1.078 196 I CA -1.117 59.868 61.300 -0.525 0.000 1.048 196 I CB 2.117 39.716 38.000 -0.669 0.000 1.239 196 I HN 0.443 nan 8.210 nan 0.000 0.421 197 N N 5.335 123.865 118.700 -0.284 0.000 2.434 197 N HA 0.154 4.894 4.740 0.000 0.000 0.272 197 N C 0.678 176.172 175.510 -0.026 0.000 1.040 197 N CA -0.494 52.470 53.050 -0.144 0.000 0.956 197 N CB 1.665 40.120 38.487 -0.053 0.000 1.108 197 N HN 0.666 nan 8.380 nan 0.000 0.481 198 M N 3.702 123.367 119.600 0.109 0.000 2.195 198 M HA -0.223 4.257 4.480 0.000 0.000 0.260 198 M C 1.711 178.166 176.300 0.259 0.000 1.066 198 M CA 1.766 57.257 55.300 0.318 0.000 1.089 198 M CB -0.177 32.609 32.600 0.310 0.000 1.377 198 M HN 0.554 nan 8.290 nan 0.000 0.411 199 K N -1.895 118.595 120.400 0.150 0.000 2.283 199 K HA -0.102 4.218 4.320 0.000 0.000 0.202 199 K C 0.677 177.342 176.600 0.109 0.000 1.048 199 K CA 1.516 57.874 56.287 0.119 0.000 0.948 199 K CB -0.356 32.187 32.500 0.071 0.000 0.742 199 K HN 0.312 nan 8.250 nan 0.000 0.458 200 D N 0.229 120.694 120.400 0.107 0.000 2.360 200 D HA 0.016 4.656 4.640 0.000 0.000 0.210 200 D C -0.386 175.982 176.300 0.114 0.000 1.047 200 D CA 0.004 54.047 54.000 0.071 0.000 0.854 200 D CB 0.007 40.822 40.800 0.024 0.000 0.936 200 D HN 0.138 nan 8.370 nan 0.000 0.514 201 F N 1.488 121.468 119.950 0.050 0.000 2.467 201 F HA 0.119 4.646 4.527 -0.000 0.000 0.362 201 F C 1.471 177.330 175.800 0.098 0.000 1.090 201 F CA -0.108 57.943 58.000 0.085 0.000 1.202 201 F CB 1.419 40.541 39.000 0.202 0.000 1.113 201 F HN -0.299 nan 8.300 nan 0.000 0.541 202 S N 4.480 119.796 115.700 -0.641 0.000 2.438 202 S HA 0.165 4.635 4.470 0.000 0.000 0.220 202 S C -0.071 174.194 174.600 -0.558 0.000 1.045 202 S CA 0.760 58.724 58.200 -0.392 0.000 0.940 202 S CB -0.242 62.899 63.200 -0.098 0.000 0.863 202 S HN 0.888 nan 8.310 nan 0.000 0.539 203 H N -1.220 117.262 119.070 -0.981 0.000 2.849 203 H HA 0.391 4.947 4.556 0.000 0.000 0.271 203 H C -1.361 173.845 175.328 -0.204 0.000 1.461 203 H CA -0.709 54.987 56.048 -0.586 0.000 1.146 203 H CB -0.016 29.570 29.762 -0.293 0.000 1.834 203 H HN 0.383 nan 8.280 nan 0.000 0.555 204 F N -0.127 119.847 119.950 0.041 0.000 2.629 204 F HA 0.755 5.283 4.527 0.000 0.000 0.316 204 F C -1.630 174.224 175.800 0.089 0.000 1.081 204 F CA -0.886 57.159 58.000 0.074 0.000 0.954 204 F CB 2.111 41.306 39.000 0.326 0.000 1.337 204 F HN 0.372 nan 8.300 nan 0.000 0.474 205 D N 2.049 122.565 120.400 0.194 0.000 2.879 205 D HA 0.490 5.130 4.640 0.000 0.000 0.236 205 D C -1.041 175.262 176.300 0.005 0.000 1.171 205 D CA -0.064 53.872 54.000 -0.107 0.000 0.868 205 D CB 3.101 43.728 40.800 -0.287 0.000 1.598 205 D HN 0.556 nan 8.370 nan 0.000 0.497 206 I N 2.253 122.735 120.570 -0.147 0.000 2.382 206 I HA 0.231 4.401 4.170 0.000 0.000 0.286 206 I C -1.017 174.897 176.117 -0.339 0.000 1.002 206 I CA -0.739 60.521 61.300 -0.066 0.000 1.135 206 I CB 0.993 39.015 38.000 0.037 0.000 1.288 206 I HN 0.168 nan 8.210 nan 0.000 0.448 207 Y N 6.790 127.055 120.300 -0.057 0.000 2.356 207 Y HA 0.527 5.077 4.550 0.000 0.000 0.334 207 Y C -0.203 175.446 175.900 -0.418 0.000 0.958 207 Y CA -0.525 57.410 58.100 -0.274 0.000 1.196 207 Y CB 1.124 39.570 38.460 -0.023 0.000 1.137 207 Y HN 0.307 nan 8.280 nan 0.000 0.485 208 L N 3.413 124.315 121.223 -0.534 0.000 2.334 208 L HA 0.548 4.888 4.340 0.000 0.000 0.276 208 L C -1.153 175.365 176.870 -0.587 0.000 1.014 208 L CA -0.769 53.819 54.840 -0.419 0.000 0.815 208 L CB 1.557 43.286 42.059 -0.551 0.000 1.268 208 L HN 0.599 nan 8.230 nan 0.000 0.428 209 W N 0.046 121.438 121.300 0.153 0.000 2.819 209 W HA 0.446 5.106 4.660 0.000 0.000 0.337 209 W C 0.726 177.332 176.519 0.146 0.000 1.077 209 W CA -0.659 56.765 57.345 0.132 0.000 1.226 209 W CB 1.744 31.248 29.460 0.074 0.000 1.419 209 W HN 0.513 nan 8.180 nan 0.000 0.502 210 T N -2.232 112.521 114.554 0.332 0.000 3.054 210 T HA 0.558 4.908 4.350 0.000 0.000 0.255 210 T C 0.272 175.049 174.700 0.128 0.000 1.035 210 T CA 0.644 62.850 62.100 0.176 0.000 0.941 210 T CB -0.098 68.829 68.868 0.100 0.000 1.026 210 T HN 0.513 nan 8.240 nan 0.000 0.533 211 K N 0.000 120.503 120.400 0.171 0.000 2.780 211 K HA 0.000 4.320 4.320 0.000 0.000 0.191 211 K CA 0.000 56.342 56.287 0.091 0.000 0.838 211 K CB 0.000 32.543 32.500 0.072 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543