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 1vyh_1_Q DATA FIRST_RESID 6 DATA SEQUENCE SNPAAIPHAA EDIQGDDRWM SQHNRFVLDC KDKEPDVLFV GDSMVQLMQQ DATA SEQUENCE YEIWRELFSP LHALNFGIGG DTTRHVLWRL KNGELENIKP KVIVVWVGTN DATA SEQUENCE NHENTAEEVA GGIEAIVQLI NTRQPQAKII VLGLLPRGEK PNPLRQKNAK DATA SEQUENCE VNQLLKVSLP KLANVQLLDT DGGFVHSDGA ISCHDMFDFL HLTGGGYAKI DATA SEQUENCE CKPLHELIMQ LLEETPEE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.601 174.600 0.002 0.000 1.055 6 S CA 0.000 58.203 58.200 0.005 0.000 1.107 6 S CB 0.000 63.204 63.200 0.007 0.000 0.593 7 N N 5.830 124.532 118.700 0.003 0.000 2.405 7 N HA 0.169 4.909 4.740 -0.000 0.000 0.260 7 N C -1.328 174.180 175.510 -0.004 0.000 1.152 7 N CA -1.537 51.512 53.050 -0.001 0.000 0.948 7 N CB 0.989 39.477 38.487 0.002 0.000 1.111 7 N HN 0.275 nan 8.380 nan 0.000 0.485 8 P HA -0.194 nan 4.420 nan 0.000 0.217 8 P C 0.925 178.207 177.300 -0.029 0.000 1.151 8 P CA 1.238 64.320 63.100 -0.030 0.000 0.849 8 P CB 0.017 31.690 31.700 -0.044 0.000 0.787 9 A N -0.315 122.493 122.820 -0.020 0.000 2.172 9 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 9 A C 2.065 179.654 177.584 0.009 0.000 1.154 9 A CA 1.503 53.530 52.037 -0.016 0.000 0.701 9 A CB -0.961 18.030 19.000 -0.014 0.000 0.789 9 A HN 0.265 nan 8.150 nan 0.000 0.465 10 A N -1.118 121.713 122.820 0.019 0.000 2.503 10 A HA 0.553 4.873 4.320 -0.000 0.000 0.263 10 A C 0.193 177.811 177.584 0.056 0.000 1.258 10 A CA -0.271 51.789 52.037 0.040 0.000 0.936 10 A CB -0.090 18.929 19.000 0.032 0.000 1.070 10 A HN 0.288 nan 8.150 nan 0.000 0.522 11 I N 2.821 123.423 120.570 0.054 0.000 2.307 11 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 11 I C -2.123 174.080 176.117 0.142 0.000 1.021 11 I CA -2.242 59.105 61.300 0.078 0.000 1.224 11 I CB 1.592 39.617 38.000 0.041 0.000 1.376 11 I HN 0.091 nan 8.210 nan 0.000 0.470 12 P HA -0.025 nan 4.420 nan 0.000 0.267 12 P C -0.765 176.795 177.300 0.433 0.000 1.200 12 P CA 0.310 63.617 63.100 0.345 0.000 0.772 12 P CB 0.526 32.433 31.700 0.345 0.000 0.855 13 H N 0.381 119.608 119.070 0.262 0.000 3.212 13 H HA 0.382 4.938 4.556 -0.000 0.000 0.306 13 H C -1.630 173.454 175.328 -0.408 0.000 1.198 13 H CA -0.589 55.417 56.048 -0.070 0.000 1.532 13 H CB 0.929 30.686 29.762 -0.008 0.000 2.133 13 H HN 0.502 nan 8.280 nan 0.000 0.395 14 A N 3.518 125.507 122.820 -1.386 0.000 2.401 14 A HA 0.615 4.935 4.320 -0.000 0.000 0.259 14 A C 0.401 177.061 177.584 -1.540 0.000 1.103 14 A CA 0.101 51.128 52.037 -1.683 0.000 0.789 14 A CB 0.213 17.920 19.000 -2.156 0.000 1.035 14 A HN 0.769 nan 8.150 nan 0.000 0.491 15 A N 3.068 124.687 122.820 -2.001 0.000 2.438 15 A HA 0.395 4.715 4.320 -0.000 0.000 0.280 15 A C 0.301 177.250 177.584 -1.059 0.000 1.160 15 A CA -0.160 50.889 52.037 -1.647 0.000 0.821 15 A CB -0.369 17.280 19.000 -2.252 0.000 1.101 15 A HN 0.855 nan 8.150 nan 0.000 0.515 16 E N 1.656 121.469 120.200 -0.645 0.000 2.344 16 E HA 0.137 4.487 4.350 -0.000 0.000 0.270 16 E C -0.330 176.104 176.600 -0.276 0.000 1.021 16 E CA -0.055 56.119 56.400 -0.377 0.000 0.887 16 E CB 0.629 30.180 29.700 -0.250 0.000 0.997 16 E HN 0.723 nan 8.360 nan 0.000 0.429 17 D N 3.786 124.079 120.400 -0.179 0.000 2.343 17 D HA 0.006 4.646 4.640 -0.000 0.000 0.255 17 D C 0.530 176.781 176.300 -0.081 0.000 1.187 17 D CA -0.064 53.874 54.000 -0.103 0.000 0.875 17 D CB 0.503 41.278 40.800 -0.041 0.000 1.136 17 D HN 0.497 nan 8.370 nan 0.000 0.469 18 I N -0.266 120.261 120.570 -0.072 0.000 4.018 18 I HA 0.144 4.314 4.170 -0.000 0.000 0.337 18 I C 1.182 177.279 176.117 -0.034 0.000 1.327 18 I CA -0.331 60.937 61.300 -0.052 0.000 1.100 18 I CB 0.048 38.016 38.000 -0.053 0.000 1.025 18 I HN 0.283 nan 8.210 nan 0.000 0.396 19 Q N 1.926 121.708 119.800 -0.028 0.000 2.226 19 Q HA 0.317 4.657 4.340 -0.000 0.000 0.199 19 Q C 1.764 177.756 176.000 -0.014 0.000 0.945 19 Q CA 1.081 56.874 55.803 -0.017 0.000 0.861 19 Q CB 0.506 29.238 28.738 -0.011 0.000 0.953 19 Q HN 0.706 nan 8.270 nan 0.000 0.490 20 G N 1.377 110.169 108.800 -0.014 0.000 2.428 20 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.199 20 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.199 20 G C 0.421 175.316 174.900 -0.008 0.000 1.005 20 G CA 0.286 45.379 45.100 -0.011 0.000 0.671 20 G HN 0.412 nan 8.290 nan 0.000 0.485 21 D N 1.221 121.618 120.400 -0.005 0.000 2.340 21 D HA 0.215 4.855 4.640 -0.000 0.000 0.220 21 D C 0.806 177.105 176.300 -0.000 0.000 1.039 21 D CA 0.461 54.458 54.000 -0.005 0.000 0.866 21 D CB -0.176 40.621 40.800 -0.006 0.000 0.913 21 D HN 0.219 nan 8.370 nan 0.000 0.523 22 D N 0.576 120.981 120.400 0.008 0.000 2.704 22 D HA -0.242 4.398 4.640 -0.000 0.000 0.232 22 D C 0.825 177.144 176.300 0.031 0.000 1.183 22 D CA 0.299 54.313 54.000 0.023 0.000 0.647 22 D CB -0.718 40.090 40.800 0.013 0.000 1.013 22 D HN 0.381 nan 8.370 nan 0.000 0.415 23 R N -1.064 119.463 120.500 0.045 0.000 2.127 23 R HA -0.032 4.308 4.340 -0.000 0.000 0.217 23 R C 2.041 178.371 176.300 0.049 0.000 1.074 23 R CA 1.041 57.157 56.100 0.027 0.000 0.991 23 R CB -0.103 30.212 30.300 0.025 0.000 0.895 23 R HN 0.423 nan 8.270 nan 0.000 0.450 24 W N 0.801 122.058 121.300 -0.073 0.000 2.354 24 W HA -0.201 4.459 4.660 -0.000 0.000 0.315 24 W C 1.798 178.292 176.519 -0.042 0.000 1.206 24 W CA 1.349 58.650 57.345 -0.073 0.000 1.290 24 W CB -0.043 29.338 29.460 -0.132 0.000 1.152 24 W HN -0.051 nan 8.180 nan 0.000 0.489 25 M N -0.052 119.635 119.600 0.145 0.000 2.213 25 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 25 M C 2.185 178.437 176.300 -0.081 0.000 1.062 25 M CA 1.536 56.861 55.300 0.043 0.000 1.105 25 M CB -1.573 31.115 32.600 0.147 0.000 1.385 25 M HN -0.033 nan 8.290 nan 0.000 0.417 26 S N 0.407 116.051 115.700 -0.093 0.000 2.359 26 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 26 S C 1.867 176.294 174.600 -0.289 0.000 1.039 26 S CA 1.496 59.606 58.200 -0.150 0.000 1.042 26 S CB -0.134 62.996 63.200 -0.117 0.000 0.915 26 S HN 0.522 nan 8.310 nan 0.000 0.439 27 Q N -0.794 118.782 119.800 -0.373 0.000 2.079 27 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 27 Q C 2.111 177.549 176.000 -0.938 0.000 0.974 27 Q CA 1.747 57.154 55.803 -0.660 0.000 0.840 27 Q CB -0.247 28.178 28.738 -0.520 0.000 0.898 27 Q HN 0.700 nan 8.270 nan 0.000 0.430 28 H N 1.005 119.671 119.070 -0.673 0.000 2.352 28 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 28 H C 1.671 176.795 175.328 -0.340 0.000 1.097 28 H CA 1.948 57.734 56.048 -0.436 0.000 1.311 28 H CB -0.004 29.480 29.762 -0.462 0.000 1.377 28 H HN 0.191 nan 8.280 nan 0.000 0.504 29 N N 0.631 119.071 118.700 -0.432 0.000 2.043 29 N HA -0.167 4.573 4.740 -0.000 0.000 0.193 29 N C 2.105 177.383 175.510 -0.387 0.000 1.037 29 N CA 1.188 54.010 53.050 -0.380 0.000 0.851 29 N CB -0.458 37.907 38.487 -0.204 0.000 1.027 29 N HN 0.389 nan 8.380 nan 0.000 0.422 30 R N 0.138 120.372 120.500 -0.444 0.000 2.119 30 R HA -0.136 4.204 4.340 -0.000 0.000 0.246 30 R C 2.210 178.289 176.300 -0.368 0.000 1.146 30 R CA 1.431 57.281 56.100 -0.416 0.000 0.962 30 R CB -0.344 29.642 30.300 -0.524 0.000 0.863 30 R HN 0.276 nan 8.270 nan 0.000 0.442 31 F N -0.574 119.127 119.950 -0.415 0.000 2.113 31 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 31 F C 2.475 177.945 175.800 -0.551 0.000 1.103 31 F CA 0.612 58.207 58.000 -0.675 0.000 1.248 31 F CB -0.373 37.977 39.000 -1.084 0.000 0.999 31 F HN -0.147 nan 8.300 nan 0.000 0.475 32 V N 0.720 120.434 119.914 -0.333 0.000 2.343 32 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 32 V C 2.307 178.316 176.094 -0.141 0.000 1.051 32 V CA 1.791 63.936 62.300 -0.257 0.000 1.036 32 V CB -0.740 30.883 31.823 -0.333 0.000 0.654 32 V HN 0.346 nan 8.190 nan 0.000 0.451 33 L N 0.314 121.447 121.223 -0.150 0.000 2.013 33 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 33 L C 2.099 178.952 176.870 -0.028 0.000 1.073 33 L CA 2.346 57.134 54.840 -0.086 0.000 0.753 33 L CB -0.861 41.138 42.059 -0.100 0.000 0.890 33 L HN 0.256 nan 8.230 nan 0.000 0.432 34 D N -0.882 119.514 120.400 -0.006 0.000 2.178 34 D HA -0.186 4.454 4.640 -0.000 0.000 0.201 34 D C 2.246 178.630 176.300 0.140 0.000 0.980 34 D CA 1.403 55.461 54.000 0.096 0.000 0.842 34 D CB -0.381 40.540 40.800 0.203 0.000 0.948 34 D HN 0.497 nan 8.370 nan 0.000 0.472 35 C N 0.272 119.639 119.300 0.112 0.000 2.448 35 C HA -0.007 4.453 4.460 -0.000 0.000 0.280 35 C C 2.419 177.452 174.990 0.073 0.000 1.398 35 C CA 0.274 59.374 59.018 0.137 0.000 1.774 35 C CB -0.571 27.231 27.740 0.102 0.000 1.888 35 C HN 0.272 nan 8.230 nan 0.000 0.519 36 K N 0.639 121.061 120.400 0.036 0.000 2.116 36 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 36 K C 0.863 177.478 176.600 0.025 0.000 1.052 36 K CA 1.880 58.178 56.287 0.019 0.000 0.952 36 K CB 0.105 32.603 32.500 -0.003 0.000 0.729 36 K HN 0.652 nan 8.250 nan 0.000 0.446 37 D N -1.697 118.724 120.400 0.034 0.000 2.516 37 D HA 0.084 4.724 4.640 -0.000 0.000 0.241 37 D C -0.029 176.296 176.300 0.040 0.000 1.246 37 D CA -0.351 53.667 54.000 0.030 0.000 0.808 37 D CB 0.244 41.055 40.800 0.018 0.000 1.147 37 D HN -0.195 nan 8.370 nan 0.000 0.527 38 K N 1.192 121.630 120.400 0.063 0.000 2.127 38 K HA 0.463 4.783 4.320 -0.000 0.000 0.240 38 K C 0.352 176.988 176.600 0.060 0.000 1.024 38 K CA -0.374 55.956 56.287 0.071 0.000 0.918 38 K CB 0.553 33.119 32.500 0.109 0.000 1.108 38 K HN 0.315 nan 8.250 nan 0.000 0.485 39 E N 0.705 120.935 120.200 0.049 0.000 2.829 39 E HA 0.250 4.600 4.350 -0.000 0.000 0.350 39 E C -2.556 174.062 176.600 0.029 0.000 1.119 39 E CA -1.483 54.935 56.400 0.031 0.000 0.764 39 E CB 0.869 30.573 29.700 0.007 0.000 1.576 39 E HN 0.251 nan 8.360 nan 0.000 0.379 40 P HA 0.368 nan 4.420 nan 0.000 0.281 40 P C -0.293 177.046 177.300 0.064 0.000 1.264 40 P CA -0.304 62.842 63.100 0.077 0.000 0.824 40 P CB 1.529 33.268 31.700 0.065 0.000 1.092 41 D N -0.923 119.539 120.400 0.103 0.000 2.277 41 D HA 0.072 4.712 4.640 -0.000 0.000 0.209 41 D C 0.288 176.629 176.300 0.068 0.000 0.970 41 D CA 0.990 55.041 54.000 0.084 0.000 0.874 41 D CB 0.275 41.147 40.800 0.120 0.000 0.982 41 D HN 0.104 nan 8.370 nan 0.000 0.504 42 V N 1.231 121.200 119.914 0.091 0.000 2.735 42 V HA 0.450 4.570 4.120 -0.000 0.000 0.310 42 V C -0.547 175.608 176.094 0.102 0.000 1.061 42 V CA -0.880 61.478 62.300 0.098 0.000 0.913 42 V CB 3.149 35.077 31.823 0.175 0.000 1.005 42 V HN -0.052 nan 8.190 nan 0.000 0.428 43 L N 4.023 125.278 121.223 0.054 0.000 2.441 43 L HA 0.606 4.946 4.340 -0.000 0.000 0.270 43 L C -1.834 175.055 176.870 0.032 0.000 0.973 43 L CA -0.238 54.576 54.840 -0.044 0.000 0.842 43 L CB 1.796 43.727 42.059 -0.213 0.000 1.239 43 L HN 0.586 nan 8.230 nan 0.000 0.406 44 F N 4.601 124.446 119.950 -0.176 0.000 2.404 44 F HA 0.467 4.994 4.527 0.000 0.000 0.354 44 F C 0.474 176.212 175.800 -0.103 0.000 1.122 44 F CA -0.658 57.301 58.000 -0.068 0.000 1.080 44 F CB 1.716 40.746 39.000 0.050 0.000 1.131 44 F HN 0.183 nan 8.300 nan 0.000 0.471 45 V N 0.974 120.939 119.914 0.086 0.000 2.815 45 V HA 1.100 5.220 4.120 -0.000 0.000 0.314 45 V C -0.049 176.136 176.094 0.152 0.000 1.064 45 V CA -0.298 62.062 62.300 0.101 0.000 0.952 45 V CB 1.137 33.016 31.823 0.092 0.000 1.020 45 V HN 1.054 nan 8.190 nan 0.000 0.439 46 G N 3.278 112.166 108.800 0.146 0.000 2.334 46 G HA2 0.297 4.257 3.960 -0.000 0.000 0.249 46 G HA3 0.297 4.257 3.960 -0.000 0.000 0.249 46 G C -1.290 173.682 174.900 0.120 0.000 1.327 46 G CA 0.089 45.281 45.100 0.154 0.000 0.979 46 G HN 1.186 nan 8.290 nan 0.000 0.471 47 D N -0.627 119.806 120.400 0.056 0.000 2.511 47 D HA 0.517 5.157 4.640 -0.000 0.000 0.283 47 D C 2.027 178.314 176.300 -0.021 0.000 1.198 47 D CA 0.710 54.734 54.000 0.040 0.000 1.097 47 D CB -0.179 40.630 40.800 0.014 0.000 1.160 47 D HN 0.624 nan 8.370 nan 0.000 0.589 48 S N -0.805 114.886 115.700 -0.015 0.000 2.392 48 S HA -0.243 4.227 4.470 -0.000 0.000 0.232 48 S C 1.926 176.475 174.600 -0.086 0.000 1.041 48 S CA 1.195 59.378 58.200 -0.028 0.000 1.026 48 S CB -0.523 62.692 63.200 0.026 0.000 0.845 48 S HN 0.352 nan 8.310 nan 0.000 0.465 49 M N 1.301 120.740 119.600 -0.268 0.000 2.106 49 M HA -0.046 4.434 4.480 -0.000 0.000 0.259 49 M C 2.298 178.473 176.300 -0.208 0.000 1.068 49 M CA 1.117 56.107 55.300 -0.517 0.000 1.100 49 M CB -1.708 29.851 32.600 -1.734 0.000 1.351 49 M HN 0.265 nan 8.290 nan 0.000 0.404 50 V N -0.256 119.574 119.914 -0.140 0.000 2.323 50 V HA -0.259 3.861 4.120 -0.000 0.000 0.244 50 V C 2.458 178.546 176.094 -0.010 0.000 1.041 50 V CA 1.946 64.321 62.300 0.125 0.000 1.025 50 V CB -0.879 31.053 31.823 0.182 0.000 0.656 50 V HN 0.466 nan 8.190 nan 0.000 0.451 51 Q N -0.147 119.626 119.800 -0.045 0.000 2.061 51 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 51 Q C 2.167 178.051 176.000 -0.193 0.000 0.984 51 Q CA 1.998 57.743 55.803 -0.097 0.000 0.846 51 Q CB -0.268 28.451 28.738 -0.033 0.000 0.902 51 Q HN 0.487 nan 8.270 nan 0.000 0.421 52 L N 0.083 121.222 121.223 -0.139 0.000 2.201 52 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 52 L C 2.440 179.054 176.870 -0.427 0.000 1.105 52 L CA 1.261 55.980 54.840 -0.203 0.000 0.775 52 L CB -0.614 41.462 42.059 0.028 0.000 0.913 52 L HN 0.566 nan 8.230 nan 0.000 0.440 53 M N -0.395 118.938 119.600 -0.444 0.000 2.144 53 M HA -0.315 4.165 4.480 -0.000 0.000 0.260 53 M C 2.207 178.260 176.300 -0.412 0.000 1.067 53 M CA 1.803 56.730 55.300 -0.622 0.000 1.095 53 M CB -0.106 32.422 32.600 -0.120 0.000 1.365 53 M HN 0.248 nan 8.290 nan 0.000 0.406 54 Q N -0.405 118.985 119.800 -0.684 0.000 2.226 54 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 54 Q C 1.551 177.281 176.000 -0.451 0.000 0.975 54 Q CA 1.128 56.359 55.803 -0.954 0.000 0.866 54 Q CB 0.175 28.249 28.738 -1.107 0.000 0.915 54 Q HN 0.526 nan 8.270 nan 0.000 0.440 55 Q N -0.920 118.616 119.800 -0.440 0.000 2.451 55 Q HA 0.015 4.355 4.340 -0.000 0.000 0.206 55 Q C -0.448 175.363 176.000 -0.315 0.000 0.947 55 Q CA 0.568 56.135 55.803 -0.392 0.000 0.937 55 Q CB 0.212 28.668 28.738 -0.470 0.000 1.025 55 Q HN 0.434 nan 8.270 nan 0.000 0.511 56 Y N 0.343 120.593 120.300 -0.082 0.000 2.387 56 Y HA 0.107 4.657 4.550 -0.000 0.000 0.330 56 Y C 1.626 177.554 175.900 0.045 0.000 1.133 56 Y CA -1.012 57.078 58.100 -0.016 0.000 1.152 56 Y CB 1.197 39.643 38.460 -0.023 0.000 1.215 56 Y HN -0.064 nan 8.280 nan 0.000 0.466 57 E N 1.610 121.951 120.200 0.236 0.000 2.136 57 E HA -0.290 4.060 4.350 -0.000 0.000 0.202 57 E C 1.897 178.558 176.600 0.102 0.000 1.019 57 E CA 2.004 58.480 56.400 0.128 0.000 0.819 57 E CB -0.225 29.522 29.700 0.078 0.000 0.739 57 E HN 0.800 nan 8.360 nan 0.000 0.458 58 I N -0.544 120.097 120.570 0.119 0.000 2.756 58 I HA -0.144 4.026 4.170 -0.000 0.000 0.262 58 I C 2.194 178.320 176.117 0.016 0.000 1.225 58 I CA 0.813 62.136 61.300 0.038 0.000 1.472 58 I CB -0.118 37.918 38.000 0.060 0.000 1.094 58 I HN 0.154 nan 8.210 nan 0.000 0.454 59 W N 3.094 124.382 121.300 -0.020 0.000 2.379 59 W HA -0.228 4.432 4.660 -0.000 0.000 0.307 59 W C 2.411 178.896 176.519 -0.057 0.000 1.200 59 W CA 1.922 59.265 57.345 -0.004 0.000 1.297 59 W CB -0.240 29.211 29.460 -0.014 0.000 1.140 59 W HN 0.273 nan 8.180 nan 0.000 0.507 60 R N 0.684 121.250 120.500 0.110 0.000 2.307 60 R HA -0.055 4.285 4.340 -0.000 0.000 0.199 60 R C 1.763 177.983 176.300 -0.133 0.000 1.000 60 R CA 1.711 57.811 56.100 0.000 0.000 1.023 60 R CB -0.669 29.690 30.300 0.098 0.000 0.908 60 R HN 0.197 nan 8.270 nan 0.000 0.473 61 E N -0.479 119.610 120.200 -0.186 0.000 2.276 61 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 61 E C 0.818 177.177 176.600 -0.401 0.000 0.983 61 E CA 0.332 56.594 56.400 -0.231 0.000 0.861 61 E CB 0.327 29.922 29.700 -0.175 0.000 0.817 61 E HN 0.340 nan 8.360 nan 0.000 0.485 62 L N -1.306 119.537 121.223 -0.633 0.000 2.586 62 L HA 0.178 4.518 4.340 -0.000 0.000 0.204 62 L C 1.150 177.420 176.870 -1.000 0.000 1.053 62 L CA 0.782 54.988 54.840 -1.057 0.000 0.856 62 L CB 0.068 41.201 42.059 -1.542 0.000 1.192 62 L HN 0.087 nan 8.230 nan 0.000 0.484 63 F N -1.678 117.867 119.950 -0.676 0.000 2.622 63 F HA 0.214 4.741 4.527 -0.000 0.000 0.288 63 F C 2.400 177.775 175.800 -0.708 0.000 1.120 63 F CA 0.254 57.782 58.000 -0.786 0.000 1.423 63 F CB -0.964 37.183 39.000 -1.422 0.000 1.127 63 F HN -0.172 nan 8.300 nan 0.000 0.588 64 S N 1.331 116.691 115.700 -0.566 0.000 2.369 64 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 64 S C -0.518 173.939 174.600 -0.238 0.000 1.043 64 S CA 1.932 59.971 58.200 -0.268 0.000 1.074 64 S CB -1.390 61.721 63.200 -0.147 0.000 0.962 64 S HN 0.213 nan 8.310 nan 0.000 0.433 65 P HA 0.102 nan 4.420 nan 0.000 0.242 65 P C 0.656 177.710 177.300 -0.411 0.000 1.197 65 P CA 0.394 63.300 63.100 -0.322 0.000 0.765 65 P CB 0.054 31.632 31.700 -0.204 0.000 0.936 66 L N -1.862 119.204 121.223 -0.262 0.000 2.558 66 L HA 0.094 4.434 4.340 -0.000 0.000 0.225 66 L C -0.095 176.736 176.870 -0.066 0.000 1.128 66 L CA 0.410 55.182 54.840 -0.113 0.000 0.868 66 L CB -1.927 40.172 42.059 0.068 0.000 1.006 66 L HN 0.171 nan 8.230 nan 0.000 0.454 67 H N -1.618 117.472 119.070 0.034 0.000 2.935 67 H HA -0.031 4.525 4.556 -0.000 0.000 0.341 67 H C 0.208 175.574 175.328 0.064 0.000 1.161 67 H CA 0.333 56.410 56.048 0.049 0.000 1.135 67 H CB -1.381 28.407 29.762 0.043 0.000 1.605 67 H HN 0.364 nan 8.280 nan 0.000 0.409 68 A N 2.121 125.023 122.820 0.136 0.000 2.350 68 A HA 0.778 5.098 4.320 -0.000 0.000 0.324 68 A C -0.227 177.482 177.584 0.209 0.000 1.118 68 A CA -0.707 51.417 52.037 0.145 0.000 0.783 68 A CB 1.404 20.424 19.000 0.033 0.000 1.236 68 A HN 0.320 nan 8.150 nan 0.000 0.457 69 L N 1.803 123.101 121.223 0.125 0.000 2.334 69 L HA 0.489 4.829 4.340 -0.000 0.000 0.273 69 L C -0.286 176.565 176.870 -0.032 0.000 1.013 69 L CA -0.827 54.045 54.840 0.053 0.000 0.816 69 L CB 1.901 43.910 42.059 -0.083 0.000 1.278 69 L HN 0.767 nan 8.230 nan 0.000 0.431 70 N N 2.516 121.225 118.700 0.015 0.000 2.483 70 N HA 0.304 5.044 4.740 -0.000 0.000 0.267 70 N C -0.862 174.690 175.510 0.070 0.000 0.998 70 N CA -0.295 52.726 53.050 -0.048 0.000 0.918 70 N CB 0.898 39.194 38.487 -0.318 0.000 1.215 70 N HN 0.485 nan 8.380 nan 0.000 0.500 71 F N 1.125 120.840 119.950 -0.392 0.000 2.916 71 F HA 0.289 4.816 4.527 -0.000 0.000 0.294 71 F C 1.572 176.975 175.800 -0.663 0.000 1.189 71 F CA -0.927 56.415 58.000 -1.096 0.000 1.369 71 F CB 0.874 39.366 39.000 -0.845 0.000 0.961 71 F HN 0.375 nan 8.300 nan 0.000 0.508 72 G N 1.587 110.340 108.800 -0.079 0.000 2.415 72 G HA2 0.580 4.540 3.960 -0.000 0.000 0.269 72 G HA3 0.580 4.540 3.960 -0.000 0.000 0.269 72 G C -0.690 174.311 174.900 0.168 0.000 1.209 72 G CA -0.256 44.877 45.100 0.054 0.000 0.835 72 G HN 0.247 nan 8.290 nan 0.000 0.534 73 I N 1.185 121.862 120.570 0.178 0.000 2.582 73 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 73 I C 0.845 177.070 176.117 0.180 0.000 1.066 73 I CA -1.043 60.377 61.300 0.202 0.000 1.053 73 I CB 2.223 40.365 38.000 0.238 0.000 1.241 73 I HN 0.599 nan 8.210 nan 0.000 0.421 74 G N 2.613 111.496 108.800 0.138 0.000 2.398 74 G HA2 0.390 4.350 3.960 -0.000 0.000 0.246 74 G HA3 0.390 4.350 3.960 -0.000 0.000 0.246 74 G C 0.981 175.987 174.900 0.177 0.000 1.289 74 G CA 0.523 45.694 45.100 0.118 0.000 0.869 74 G HN 1.189 nan 8.290 nan 0.000 0.543 75 G N 1.802 110.702 108.800 0.166 0.000 2.189 75 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.267 75 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.267 75 G C 0.307 175.361 174.900 0.257 0.000 0.975 75 G CA 0.500 45.712 45.100 0.187 0.000 0.644 75 G HN 0.805 nan 8.290 nan 0.000 0.537 76 D N 0.982 121.577 120.400 0.325 0.000 2.399 76 D HA 0.510 5.150 4.640 -0.000 0.000 0.241 76 D C 1.292 177.709 176.300 0.195 0.000 1.133 76 D CA 1.124 55.425 54.000 0.500 0.000 0.890 76 D CB 1.049 42.154 40.800 0.508 0.000 1.201 76 D HN 0.497 nan 8.370 nan 0.000 0.432 77 T N -2.699 111.801 114.554 -0.091 0.000 2.922 77 T HA 0.358 4.708 4.350 -0.000 0.000 0.281 77 T C 1.583 176.247 174.700 -0.060 0.000 1.005 77 T CA -0.060 61.929 62.100 -0.183 0.000 0.982 77 T CB 1.008 69.635 68.868 -0.402 0.000 1.158 77 T HN 0.375 nan 8.240 nan 0.000 0.566 78 T N -0.091 114.447 114.554 -0.027 0.000 2.665 78 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 78 T C 1.936 176.682 174.700 0.076 0.000 1.035 78 T CA 1.037 63.161 62.100 0.041 0.000 1.151 78 T CB -0.636 68.249 68.868 0.028 0.000 0.862 78 T HN 0.627 nan 8.240 nan 0.000 0.438 79 R N 0.966 121.479 120.500 0.021 0.000 2.096 79 R HA -0.150 4.190 4.340 -0.000 0.000 0.240 79 R C 2.416 178.880 176.300 0.273 0.000 1.139 79 R CA 2.156 58.326 56.100 0.115 0.000 0.952 79 R CB -0.932 29.414 30.300 0.076 0.000 0.854 79 R HN 0.728 nan 8.270 nan 0.000 0.436 80 H N -0.160 119.035 119.070 0.208 0.000 2.299 80 H HA -0.048 4.508 4.556 -0.000 0.000 0.302 80 H C 2.347 177.915 175.328 0.400 0.000 1.078 80 H CA 1.074 57.288 56.048 0.276 0.000 1.323 80 H CB -0.017 29.905 29.762 0.266 0.000 1.381 80 H HN -0.079 nan 8.280 nan 0.000 0.498 81 V N 1.318 121.489 119.914 0.427 0.000 2.332 81 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 81 V C 2.490 178.755 176.094 0.284 0.000 1.055 81 V CA 1.477 63.973 62.300 0.328 0.000 1.038 81 V CB -0.649 31.315 31.823 0.234 0.000 0.651 81 V HN 0.296 nan 8.190 nan 0.000 0.450 82 L N -1.534 119.844 121.223 0.260 0.000 1.951 82 L HA -0.283 4.057 4.340 -0.000 0.000 0.222 82 L C 2.317 179.338 176.870 0.252 0.000 1.078 82 L CA 2.717 57.687 54.840 0.218 0.000 0.778 82 L CB -0.613 41.569 42.059 0.205 0.000 0.893 82 L HN 0.494 nan 8.230 nan 0.000 0.436 83 W N 0.783 122.177 121.300 0.156 0.000 2.304 83 W HA -0.269 4.391 4.660 -0.000 0.000 0.315 83 W C 2.870 179.453 176.519 0.106 0.000 1.233 83 W CA 1.881 59.308 57.345 0.137 0.000 1.261 83 W CB -0.154 29.401 29.460 0.159 0.000 1.150 83 W HN -0.017 nan 8.180 nan 0.000 0.494 84 R N -0.350 120.395 120.500 0.409 0.000 2.096 84 R HA -0.220 4.120 4.340 -0.000 0.000 0.240 84 R C 2.231 178.600 176.300 0.115 0.000 1.139 84 R CA 2.060 58.275 56.100 0.192 0.000 0.952 84 R CB -1.190 29.272 30.300 0.269 0.000 0.854 84 R HN 0.338 nan 8.270 nan 0.000 0.436 85 L N 0.619 121.917 121.223 0.124 0.000 2.056 85 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 85 L C 2.617 179.493 176.870 0.010 0.000 1.078 85 L CA 1.278 56.172 54.840 0.090 0.000 0.749 85 L CB -0.408 41.713 42.059 0.103 0.000 0.901 85 L HN 0.194 nan 8.230 nan 0.000 0.433 86 K N 0.083 120.452 120.400 -0.052 0.000 2.097 86 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 86 K C 0.998 177.470 176.600 -0.214 0.000 1.049 86 K CA 0.972 57.182 56.287 -0.127 0.000 0.933 86 K CB 0.019 32.421 32.500 -0.164 0.000 0.717 86 K HN 0.305 nan 8.250 nan 0.000 0.442 87 N N -0.159 118.334 118.700 -0.346 0.000 2.455 87 N HA 0.041 4.781 4.740 -0.000 0.000 0.258 87 N C 0.007 175.465 175.510 -0.086 0.000 1.158 87 N CA 0.562 53.397 53.050 -0.358 0.000 0.893 87 N CB 1.229 39.189 38.487 -0.878 0.000 1.173 87 N HN 0.390 nan 8.380 nan 0.000 0.503 88 G N 0.712 109.488 108.800 -0.040 0.000 2.148 88 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.203 88 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.203 88 G C 0.473 175.379 174.900 0.009 0.000 0.993 88 G CA -0.404 44.687 45.100 -0.014 0.000 0.661 88 G HN 0.400 nan 8.290 nan 0.000 0.518 89 E N -0.572 119.664 120.200 0.059 0.000 2.494 89 E HA 0.339 4.689 4.350 -0.000 0.000 0.193 89 E C 1.434 178.157 176.600 0.205 0.000 1.074 89 E CA 0.082 56.540 56.400 0.097 0.000 0.867 89 E CB 0.049 29.816 29.700 0.111 0.000 0.924 89 E HN 0.561 nan 8.360 nan 0.000 0.502 90 L N 0.919 122.213 121.223 0.117 0.000 3.358 90 L HA 0.215 4.555 4.340 -0.000 0.000 0.301 90 L C -0.319 176.591 176.870 0.067 0.000 1.276 90 L CA -0.127 54.774 54.840 0.102 0.000 1.028 90 L CB 0.594 42.697 42.059 0.074 0.000 1.421 90 L HN -0.075 nan 8.230 nan 0.000 0.604 91 E N 0.638 120.875 120.200 0.063 0.000 2.202 91 E HA 0.370 4.720 4.350 -0.000 0.000 0.272 91 E C -0.015 176.613 176.600 0.046 0.000 0.951 91 E CA -0.376 56.047 56.400 0.039 0.000 0.813 91 E CB 1.478 31.190 29.700 0.020 0.000 1.151 91 E HN 0.119 nan 8.360 nan 0.000 0.398 92 N N -0.501 118.219 118.700 0.033 0.000 2.292 92 N HA -0.244 4.496 4.740 -0.000 0.000 0.219 92 N C 0.877 176.409 175.510 0.037 0.000 1.011 92 N CA 1.948 55.016 53.050 0.031 0.000 2.776 92 N CB -1.897 36.609 38.487 0.031 0.000 0.819 92 N HN 0.679 nan 8.380 nan 0.000 0.457 93 I N -0.316 120.286 120.570 0.054 0.000 2.882 93 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 93 I C 0.373 176.511 176.117 0.034 0.000 1.139 93 I CA 0.230 61.561 61.300 0.051 0.000 1.379 93 I CB 0.619 38.665 38.000 0.076 0.000 1.410 93 I HN -0.075 nan 8.210 nan 0.000 0.594 94 K N 4.298 124.712 120.400 0.024 0.000 3.029 94 K HA 0.390 4.710 4.320 -0.000 0.000 0.169 94 K C -2.618 173.989 176.600 0.011 0.000 1.090 94 K CA -1.318 54.979 56.287 0.015 0.000 0.883 94 K CB 0.815 33.322 32.500 0.012 0.000 1.080 94 K HN 0.505 nan 8.250 nan 0.000 0.613 95 P HA 0.096 nan 4.420 nan 0.000 0.269 95 P C 0.319 177.620 177.300 0.002 0.000 1.209 95 P CA -0.085 63.018 63.100 0.004 0.000 0.776 95 P CB 1.218 32.908 31.700 -0.017 0.000 0.876 96 K N 0.419 120.825 120.400 0.009 0.000 2.137 96 K HA 0.109 4.429 4.320 -0.000 0.000 0.202 96 K C 0.452 177.047 176.600 -0.009 0.000 1.052 96 K CA 0.808 57.097 56.287 0.004 0.000 0.961 96 K CB 0.166 32.675 32.500 0.014 0.000 0.741 96 K HN 0.225 nan 8.250 nan 0.000 0.452 97 V N 1.599 121.504 119.914 -0.014 0.000 2.709 97 V HA 0.376 4.496 4.120 -0.000 0.000 0.308 97 V C -0.857 175.192 176.094 -0.074 0.000 1.062 97 V CA -0.815 61.459 62.300 -0.043 0.000 0.901 97 V CB 2.114 33.912 31.823 -0.043 0.000 1.003 97 V HN 0.071 nan 8.190 nan 0.000 0.425 98 I N 4.098 124.604 120.570 -0.106 0.000 2.465 98 I HA 0.501 4.671 4.170 -0.000 0.000 0.291 98 I C -0.822 175.159 176.117 -0.227 0.000 1.014 98 I CA -0.915 60.298 61.300 -0.144 0.000 1.093 98 I CB 2.246 40.193 38.000 -0.088 0.000 1.267 98 I HN 0.235 nan 8.210 nan 0.000 0.431 99 V N 7.204 126.891 119.914 -0.378 0.000 2.357 99 V HA 0.339 4.459 4.120 -0.000 0.000 0.284 99 V C -0.110 175.841 176.094 -0.239 0.000 1.018 99 V CA -0.521 61.490 62.300 -0.481 0.000 0.841 99 V CB 2.044 33.162 31.823 -1.175 0.000 0.991 99 V HN 0.382 nan 8.190 nan 0.000 0.437 100 V N 5.269 125.119 119.914 -0.107 0.000 2.435 100 V HA 0.494 4.614 4.120 -0.000 0.000 0.290 100 V C -0.814 175.371 176.094 0.152 0.000 1.030 100 V CA -0.544 61.776 62.300 0.033 0.000 0.881 100 V CB 1.835 33.674 31.823 0.027 0.000 0.983 100 V HN 0.891 nan 8.190 nan 0.000 0.445 101 W N 6.312 127.622 121.300 0.016 0.000 2.534 101 W HA 0.712 5.372 4.660 -0.000 0.000 0.292 101 W C -1.534 175.028 176.519 0.071 0.000 1.027 101 W CA -0.947 56.429 57.345 0.051 0.000 1.304 101 W CB 1.339 30.854 29.460 0.091 0.000 1.187 101 W HN 0.383 nan 8.180 nan 0.000 0.356 102 V N 2.789 122.921 119.914 0.363 0.000 3.049 102 V HA 0.955 5.075 4.120 -0.000 0.000 0.309 102 V C 0.318 176.508 176.094 0.161 0.000 1.148 102 V CA -0.327 62.086 62.300 0.188 0.000 0.990 102 V CB 1.327 33.234 31.823 0.141 0.000 1.039 102 V HN 0.607 nan 8.190 nan 0.000 0.430 103 G N 1.005 109.852 108.800 0.079 0.000 3.211 103 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.202 103 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.202 103 G C 0.938 175.820 174.900 -0.031 0.000 1.035 103 G CA 0.696 45.815 45.100 0.033 0.000 0.846 103 G HN 0.947 nan 8.290 nan 0.000 0.464 104 T N 0.798 115.342 114.554 -0.016 0.000 3.025 104 T HA 0.004 4.354 4.350 -0.000 0.000 0.270 104 T C 1.719 176.300 174.700 -0.198 0.000 1.126 104 T CA 1.720 63.772 62.100 -0.079 0.000 1.105 104 T CB -0.395 68.459 68.868 -0.024 0.000 0.884 104 T HN 0.311 nan 8.240 nan 0.000 0.522 105 N N 1.391 120.010 118.700 -0.135 0.000 2.336 105 N HA 0.110 4.850 4.740 -0.000 0.000 0.189 105 N C 0.430 175.833 175.510 -0.178 0.000 1.113 105 N CA 0.056 53.052 53.050 -0.091 0.000 0.858 105 N CB 0.021 38.550 38.487 0.070 0.000 0.970 105 N HN 0.472 nan 8.380 nan 0.000 0.471 106 N N 1.446 119.992 118.700 -0.256 0.000 2.843 106 N HA -0.004 4.736 4.740 -0.000 0.000 0.284 106 N C -0.604 174.796 175.510 -0.183 0.000 1.274 106 N CA -0.033 52.922 53.050 -0.158 0.000 1.045 106 N CB 0.039 38.464 38.487 -0.103 0.000 1.370 106 N HN 0.313 nan 8.380 nan 0.000 0.525 107 H N 0.476 119.535 119.070 -0.019 0.000 2.929 107 H HA -0.023 4.533 4.556 -0.000 0.000 0.358 107 H C 0.912 176.225 175.328 -0.025 0.000 1.111 107 H CA 0.367 56.404 56.048 -0.018 0.000 1.409 107 H CB 0.526 30.278 29.762 -0.016 0.000 1.373 107 H HN 0.283 nan 8.280 nan 0.000 0.610 108 E N -1.122 119.130 120.200 0.087 0.000 4.223 108 E HA -0.219 4.131 4.350 -0.000 0.000 0.379 108 E C -0.726 175.875 176.600 0.001 0.000 0.610 108 E CA 0.504 56.922 56.400 0.031 0.000 1.397 108 E CB -0.552 29.160 29.700 0.020 0.000 1.803 108 E HN 0.701 nan 8.360 nan 0.000 0.385 109 N N 0.839 119.535 118.700 -0.007 0.000 2.238 109 N HA 0.209 4.949 4.740 -0.000 0.000 0.302 109 N C -0.418 175.083 175.510 -0.016 0.000 1.072 109 N CA 0.175 53.214 53.050 -0.018 0.000 0.792 109 N CB 1.752 40.221 38.487 -0.029 0.000 1.425 109 N HN 0.103 nan 8.380 nan 0.000 0.478 110 T N -1.615 112.932 114.554 -0.012 0.000 2.900 110 T HA 0.242 4.592 4.350 -0.000 0.000 0.307 110 T C 1.570 176.263 174.700 -0.012 0.000 1.065 110 T CA -0.348 61.746 62.100 -0.009 0.000 1.105 110 T CB 0.922 69.786 68.868 -0.006 0.000 0.979 110 T HN 0.521 nan 8.240 nan 0.000 0.544 111 A N 1.651 124.465 122.820 -0.010 0.000 1.903 111 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 111 A C 2.235 179.816 177.584 -0.004 0.000 1.191 111 A CA 2.198 54.230 52.037 -0.008 0.000 0.638 111 A CB -1.176 17.822 19.000 -0.004 0.000 0.823 111 A HN 0.968 nan 8.150 nan 0.000 0.451 112 E N -0.271 119.927 120.200 -0.003 0.000 2.049 112 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 112 E C 2.006 178.606 176.600 -0.001 0.000 1.007 112 E CA 1.787 58.187 56.400 -0.001 0.000 0.809 112 E CB -0.274 29.425 29.700 -0.001 0.000 0.749 112 E HN 0.766 nan 8.360 nan 0.000 0.450 113 E N -0.210 119.988 120.200 -0.004 0.000 2.070 113 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 113 E C 2.129 178.727 176.600 -0.003 0.000 1.004 113 E CA 1.387 57.784 56.400 -0.005 0.000 0.805 113 E CB -0.094 29.601 29.700 -0.010 0.000 0.744 113 E HN 0.060 nan 8.360 nan 0.000 0.451 114 V N 1.080 120.990 119.914 -0.006 0.000 2.343 114 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 114 V C 2.262 178.360 176.094 0.008 0.000 1.051 114 V CA 1.823 64.120 62.300 -0.004 0.000 1.036 114 V CB -0.691 31.124 31.823 -0.013 0.000 0.654 114 V HN 0.362 nan 8.190 nan 0.000 0.451 115 A N 0.424 123.248 122.820 0.008 0.000 1.883 115 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 115 A C 2.453 180.045 177.584 0.013 0.000 1.186 115 A CA 2.064 54.108 52.037 0.012 0.000 0.624 115 A CB -1.351 17.653 19.000 0.008 0.000 0.822 115 A HN 0.538 nan 8.150 nan 0.000 0.444 116 G N -0.570 108.237 108.800 0.010 0.000 2.476 116 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.218 116 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.218 116 G C 1.570 176.481 174.900 0.019 0.000 1.164 116 G CA 1.468 46.576 45.100 0.012 0.000 0.768 116 G HN 0.770 nan 8.290 nan 0.000 0.560 117 G N 1.223 110.035 108.800 0.020 0.000 2.514 117 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 117 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 117 G C 1.788 176.711 174.900 0.039 0.000 1.198 117 G CA 1.065 46.182 45.100 0.029 0.000 0.780 117 G HN 0.448 nan 8.290 nan 0.000 0.565 118 I N 0.682 121.275 120.570 0.038 0.000 2.118 118 I HA -0.224 3.946 4.170 -0.000 0.000 0.241 118 I C 2.761 178.898 176.117 0.034 0.000 1.070 118 I CA 1.723 63.049 61.300 0.043 0.000 1.327 118 I CB -0.468 37.557 38.000 0.042 0.000 1.034 118 I HN 0.259 nan 8.210 nan 0.000 0.405 119 E N 0.830 121.045 120.200 0.025 0.000 2.086 119 E HA -0.320 4.030 4.350 -0.000 0.000 0.205 119 E C 2.320 178.934 176.600 0.024 0.000 1.027 119 E CA 1.738 58.150 56.400 0.020 0.000 0.830 119 E CB -0.316 29.393 29.700 0.015 0.000 0.751 119 E HN 0.581 nan 8.360 nan 0.000 0.456 120 A N 1.041 123.878 122.820 0.030 0.000 1.908 120 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 120 A C 2.188 179.797 177.584 0.041 0.000 1.181 120 A CA 1.228 53.285 52.037 0.035 0.000 0.627 120 A CB -0.616 18.408 19.000 0.040 0.000 0.818 120 A HN 0.175 nan 8.150 nan 0.000 0.445 121 I N -0.388 120.212 120.570 0.049 0.000 2.127 121 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 121 I C 2.441 178.582 176.117 0.040 0.000 1.075 121 I CA 1.616 62.949 61.300 0.056 0.000 1.334 121 I CB -0.783 37.258 38.000 0.068 0.000 1.040 121 I HN 0.171 nan 8.210 nan 0.000 0.405 122 V N 0.521 120.453 119.914 0.030 0.000 2.252 122 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 122 V C 2.514 178.617 176.094 0.015 0.000 1.056 122 V CA 2.061 64.371 62.300 0.017 0.000 1.022 122 V CB -0.784 31.044 31.823 0.009 0.000 0.641 122 V HN 0.461 nan 8.190 nan 0.000 0.445 123 Q N -0.905 118.905 119.800 0.018 0.000 2.062 123 Q HA -0.298 4.042 4.340 -0.000 0.000 0.209 123 Q C 2.255 178.265 176.000 0.018 0.000 0.996 123 Q CA 2.545 58.358 55.803 0.016 0.000 0.859 123 Q CB -0.388 28.361 28.738 0.018 0.000 0.920 123 Q HN 0.609 nan 8.270 nan 0.000 0.415 124 L N 0.148 121.386 121.223 0.025 0.000 2.012 124 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 124 L C 2.042 178.926 176.870 0.023 0.000 1.073 124 L CA 1.422 56.277 54.840 0.026 0.000 0.748 124 L CB -0.213 41.867 42.059 0.036 0.000 0.891 124 L HN 0.294 nan 8.230 nan 0.000 0.431 125 I N 0.609 121.194 120.570 0.024 0.000 2.127 125 I HA -0.351 3.819 4.170 -0.000 0.000 0.241 125 I C 1.918 178.041 176.117 0.011 0.000 1.075 125 I CA 1.980 63.292 61.300 0.019 0.000 1.334 125 I CB -0.743 37.266 38.000 0.014 0.000 1.040 125 I HN 0.566 nan 8.210 nan 0.000 0.405 126 N N -0.152 118.552 118.700 0.007 0.000 2.571 126 N HA -0.091 4.649 4.740 -0.000 0.000 0.189 126 N C 1.304 176.817 175.510 0.006 0.000 1.154 126 N CA 0.922 53.974 53.050 0.003 0.000 0.907 126 N CB -0.122 38.364 38.487 -0.000 0.000 0.977 126 N HN 0.318 nan 8.380 nan 0.000 0.449 127 T N 1.052 115.611 114.554 0.009 0.000 2.866 127 T HA 0.079 4.429 4.350 -0.000 0.000 0.250 127 T C 1.858 176.563 174.700 0.009 0.000 1.033 127 T CA 0.536 62.641 62.100 0.009 0.000 1.145 127 T CB 0.061 68.935 68.868 0.011 0.000 0.866 127 T HN 0.140 nan 8.240 nan 0.000 0.434 128 R N 0.805 121.312 120.500 0.012 0.000 2.236 128 R HA 0.160 4.500 4.340 -0.000 0.000 0.208 128 R C 0.666 176.973 176.300 0.013 0.000 1.036 128 R CA 0.808 56.915 56.100 0.013 0.000 1.001 128 R CB 0.324 30.634 30.300 0.017 0.000 0.896 128 R HN 0.211 nan 8.270 nan 0.000 0.464 129 Q N -0.427 119.379 119.800 0.011 0.000 2.928 129 Q HA 0.175 4.515 4.340 -0.000 0.000 0.353 129 Q C -2.167 173.834 176.000 0.003 0.000 0.870 129 Q CA -1.434 54.373 55.803 0.008 0.000 0.963 129 Q CB 1.661 30.403 28.738 0.008 0.000 1.419 129 Q HN 0.166 nan 8.270 nan 0.000 0.396 130 P HA -0.214 nan 4.420 nan 0.000 0.221 130 P C 1.193 178.492 177.300 -0.002 0.000 1.145 130 P CA 1.329 64.430 63.100 0.001 0.000 0.795 130 P CB 0.379 32.080 31.700 0.002 0.000 0.775 131 Q N 0.392 120.191 119.800 -0.001 0.000 2.389 131 Q HA 0.084 4.424 4.340 -0.000 0.000 0.204 131 Q C 0.730 176.727 176.000 -0.006 0.000 0.944 131 Q CA 0.453 56.255 55.803 -0.003 0.000 0.908 131 Q CB -0.881 27.857 28.738 -0.000 0.000 1.002 131 Q HN 0.083 nan 8.270 nan 0.000 0.493 132 A N 1.707 124.523 122.820 -0.008 0.000 2.366 132 A HA 0.383 4.703 4.320 -0.000 0.000 0.272 132 A C -0.477 177.095 177.584 -0.020 0.000 1.135 132 A CA -0.428 51.600 52.037 -0.014 0.000 0.804 132 A CB 0.321 19.311 19.000 -0.017 0.000 1.064 132 A HN 0.217 nan 8.150 nan 0.000 0.499 133 K N 1.922 122.307 120.400 -0.026 0.000 2.201 133 K HA 0.495 4.815 4.320 -0.000 0.000 0.278 133 K C -1.054 175.517 176.600 -0.049 0.000 1.027 133 K CA 0.101 56.368 56.287 -0.032 0.000 0.909 133 K CB 1.199 33.681 32.500 -0.030 0.000 1.062 133 K HN 0.631 nan 8.250 nan 0.000 0.465 134 I N 4.237 124.777 120.570 -0.051 0.000 2.377 134 I HA 0.322 4.492 4.170 -0.000 0.000 0.293 134 I C -0.234 175.834 176.117 -0.081 0.000 0.987 134 I CA -0.647 60.612 61.300 -0.067 0.000 1.185 134 I CB 1.294 39.265 38.000 -0.048 0.000 1.341 134 I HN 0.385 nan 8.210 nan 0.000 0.455 135 I N 6.539 127.037 120.570 -0.119 0.000 2.354 135 I HA 0.333 4.503 4.170 -0.000 0.000 0.292 135 I C -0.636 175.399 176.117 -0.137 0.000 0.989 135 I CA -0.748 60.472 61.300 -0.132 0.000 1.188 135 I CB 1.746 39.640 38.000 -0.176 0.000 1.342 135 I HN 0.182 nan 8.210 nan 0.000 0.457 136 V N 7.417 127.264 119.914 -0.111 0.000 2.347 136 V HA 0.324 4.444 4.120 -0.000 0.000 0.280 136 V C 0.260 176.253 176.094 -0.168 0.000 1.021 136 V CA -0.640 61.598 62.300 -0.104 0.000 0.847 136 V CB 1.481 33.273 31.823 -0.052 0.000 0.990 136 V HN 0.482 nan 8.190 nan 0.000 0.444 137 L N 4.421 125.476 121.223 -0.279 0.000 2.410 137 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 137 L C 1.258 177.892 176.870 -0.394 0.000 1.152 137 L CA 0.176 54.705 54.840 -0.518 0.000 0.855 137 L CB 0.695 42.034 42.059 -1.199 0.000 1.129 137 L HN 0.782 nan 8.230 nan 0.000 0.463 138 G N 3.731 112.372 108.800 -0.266 0.000 2.594 138 G HA2 0.325 4.285 3.960 -0.000 0.000 0.243 138 G HA3 0.325 4.285 3.960 -0.000 0.000 0.243 138 G C -0.107 174.791 174.900 -0.004 0.000 1.229 138 G CA -0.721 44.321 45.100 -0.098 0.000 0.843 138 G HN 0.474 nan 8.290 nan 0.000 0.578 139 L N 0.507 121.795 121.223 0.108 0.000 2.416 139 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 139 L C 0.442 177.418 176.870 0.177 0.000 1.161 139 L CA -0.263 54.706 54.840 0.215 0.000 0.845 139 L CB 0.633 42.775 42.059 0.138 0.000 1.119 139 L HN 0.245 nan 8.230 nan 0.000 0.464 140 L N 4.111 125.474 121.223 0.233 0.000 2.379 140 L HA 0.421 4.761 4.340 -0.000 0.000 0.269 140 L C -1.968 174.947 176.870 0.075 0.000 1.084 140 L CA -1.987 52.947 54.840 0.157 0.000 0.802 140 L CB 0.680 42.824 42.059 0.140 0.000 1.175 140 L HN 0.362 nan 8.230 nan 0.000 0.448 141 P HA 0.120 nan 4.420 nan 0.000 0.270 141 P C -1.250 176.042 177.300 -0.013 0.000 1.227 141 P CA -0.124 63.001 63.100 0.041 0.000 0.788 141 P CB 0.440 32.191 31.700 0.085 0.000 0.926 142 R N -0.711 119.788 120.500 -0.002 0.000 2.733 142 R HA 0.741 5.081 4.340 -0.000 0.000 0.272 142 R C -0.807 175.500 176.300 0.011 0.000 1.029 142 R CA -0.875 55.216 56.100 -0.015 0.000 0.888 142 R CB 0.733 31.013 30.300 -0.034 0.000 1.251 142 R HN 0.726 nan 8.270 nan 0.000 0.464 143 G N 0.643 109.462 108.800 0.032 0.000 2.721 143 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 143 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 143 G C 0.126 174.991 174.900 -0.058 0.000 1.236 143 G CA 0.122 45.208 45.100 -0.023 0.000 0.786 143 G HN 0.888 nan 8.290 nan 0.000 0.616 144 E N 0.206 120.215 120.200 -0.319 0.000 2.031 144 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 144 E C 0.958 177.476 176.600 -0.136 0.000 0.994 144 E CA 1.253 57.425 56.400 -0.379 0.000 0.800 144 E CB -0.052 29.177 29.700 -0.785 0.000 0.752 144 E HN 0.525 nan 8.360 nan 0.000 0.447 145 K N 0.858 121.177 120.400 -0.134 0.000 2.267 145 K HA 0.391 4.711 4.320 -0.000 0.000 0.246 145 K C -2.594 173.981 176.600 -0.042 0.000 0.954 145 K CA -2.217 54.030 56.287 -0.067 0.000 0.824 145 K CB 1.337 33.793 32.500 -0.073 0.000 1.167 145 K HN -0.091 nan 8.250 nan 0.000 0.431 146 P HA -0.090 nan 4.420 nan 0.000 0.266 146 P C -0.803 176.489 177.300 -0.014 0.000 1.180 146 P CA 0.443 63.539 63.100 -0.006 0.000 0.765 146 P CB 0.341 32.041 31.700 0.001 0.000 0.806 147 N N 1.230 119.926 118.700 -0.007 0.000 3.127 147 N HA 0.165 4.905 4.740 -0.000 0.000 0.239 147 N C -2.882 172.629 175.510 0.000 0.000 1.407 147 N CA -1.678 51.367 53.050 -0.008 0.000 0.891 147 N CB 0.563 39.041 38.487 -0.015 0.000 1.447 147 N HN -0.044 nan 8.380 nan 0.000 0.507 148 P HA -0.051 nan 4.420 nan 0.000 0.218 148 P C 1.381 178.687 177.300 0.009 0.000 1.146 148 P CA 1.094 64.198 63.100 0.006 0.000 0.820 148 P CB 0.310 32.015 31.700 0.008 0.000 0.778 149 L N -1.575 119.655 121.223 0.012 0.000 2.127 149 L HA 0.000 4.340 4.340 -0.000 0.000 0.203 149 L C 2.642 179.517 176.870 0.007 0.000 1.080 149 L CA 0.904 55.750 54.840 0.011 0.000 0.768 149 L CB -0.576 41.497 42.059 0.023 0.000 0.924 149 L HN -0.150 nan 8.230 nan 0.000 0.444 150 R N 0.083 120.590 120.500 0.011 0.000 2.127 150 R HA -0.234 4.106 4.340 -0.000 0.000 0.238 150 R C 2.269 178.580 176.300 0.018 0.000 1.134 150 R CA 1.560 57.671 56.100 0.018 0.000 0.975 150 R CB -0.140 30.173 30.300 0.022 0.000 0.865 150 R HN 0.385 nan 8.270 nan 0.000 0.447 151 Q N 0.541 120.348 119.800 0.012 0.000 2.016 151 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 151 Q C 1.997 178.002 176.000 0.008 0.000 0.978 151 Q CA 1.951 57.760 55.803 0.010 0.000 0.833 151 Q CB 0.051 28.794 28.738 0.007 0.000 0.895 151 Q HN 0.115 nan 8.270 nan 0.000 0.427 152 K N 0.096 120.498 120.400 0.004 0.000 1.991 152 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 152 K C 1.670 178.270 176.600 0.000 0.000 1.049 152 K CA 1.972 58.257 56.287 -0.002 0.000 0.932 152 K CB -0.174 32.318 32.500 -0.012 0.000 0.717 152 K HN 0.148 nan 8.250 nan 0.000 0.441 153 N N 0.740 119.442 118.700 0.003 0.000 2.060 153 N HA -0.227 4.513 4.740 -0.000 0.000 0.195 153 N C 1.668 177.193 175.510 0.024 0.000 1.028 153 N CA 1.769 54.829 53.050 0.017 0.000 0.861 153 N CB -0.752 37.753 38.487 0.030 0.000 1.029 153 N HN 0.431 nan 8.380 nan 0.000 0.428 154 A N 0.890 123.724 122.820 0.023 0.000 1.869 154 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 154 A C 2.171 179.765 177.584 0.015 0.000 1.203 154 A CA 2.145 54.196 52.037 0.022 0.000 0.638 154 A CB -0.798 18.214 19.000 0.020 0.000 0.831 154 A HN 0.316 nan 8.150 nan 0.000 0.450 155 K N -0.744 119.663 120.400 0.011 0.000 2.044 155 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 155 K C 1.844 178.448 176.600 0.008 0.000 1.049 155 K CA 1.720 58.011 56.287 0.007 0.000 0.927 155 K CB -0.424 32.078 32.500 0.004 0.000 0.713 155 K HN 0.246 nan 8.250 nan 0.000 0.443 156 V N 2.029 121.948 119.914 0.009 0.000 2.252 156 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 156 V C 1.926 178.027 176.094 0.012 0.000 1.056 156 V CA 2.169 64.476 62.300 0.011 0.000 1.022 156 V CB -0.699 31.134 31.823 0.016 0.000 0.641 156 V HN 0.435 nan 8.190 nan 0.000 0.445 157 N N -0.088 118.621 118.700 0.015 0.000 2.094 157 N HA -0.253 4.487 4.740 -0.000 0.000 0.191 157 N C 1.873 177.385 175.510 0.004 0.000 1.023 157 N CA 1.942 54.998 53.050 0.009 0.000 0.857 157 N CB -0.480 38.014 38.487 0.013 0.000 1.013 157 N HN 0.666 nan 8.380 nan 0.000 0.426 158 Q N 0.755 120.558 119.800 0.005 0.000 1.985 158 Q HA -0.075 4.265 4.340 -0.000 0.000 0.207 158 Q C 2.114 178.115 176.000 0.001 0.000 0.996 158 Q CA 1.526 57.331 55.803 0.002 0.000 0.851 158 Q CB -0.237 28.504 28.738 0.003 0.000 0.921 158 Q HN 0.341 nan 8.270 nan 0.000 0.418 159 L N 0.095 121.319 121.223 0.002 0.000 2.131 159 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 159 L C 2.413 179.284 176.870 0.000 0.000 1.092 159 L CA 0.594 55.435 54.840 0.001 0.000 0.759 159 L CB -0.374 41.686 42.059 0.003 0.000 0.903 159 L HN 0.395 nan 8.230 nan 0.000 0.435 160 L N -0.080 121.143 121.223 0.000 0.000 2.027 160 L HA -0.233 4.107 4.340 -0.000 0.000 0.206 160 L C 2.678 179.544 176.870 -0.007 0.000 1.074 160 L CA 1.411 56.250 54.840 -0.002 0.000 0.745 160 L CB -0.379 41.679 42.059 -0.003 0.000 0.898 160 L HN 0.281 nan 8.230 nan 0.000 0.433 161 K N -0.465 119.930 120.400 -0.008 0.000 2.127 161 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 161 K C 1.897 178.492 176.600 -0.009 0.000 1.047 161 K CA 1.566 57.847 56.287 -0.010 0.000 0.927 161 K CB 0.049 32.543 32.500 -0.009 0.000 0.716 161 K HN 0.109 nan 8.250 nan 0.000 0.450 162 V N 0.201 120.112 119.914 -0.006 0.000 2.446 162 V HA -0.148 3.972 4.120 -0.000 0.000 0.244 162 V C 2.079 178.170 176.094 -0.004 0.000 1.039 162 V CA 1.929 64.227 62.300 -0.005 0.000 1.045 162 V CB 0.331 32.152 31.823 -0.003 0.000 0.681 162 V HN 0.536 nan 8.190 nan 0.000 0.459 163 S N -1.174 114.524 115.700 -0.003 0.000 2.501 163 S HA 0.096 4.566 4.470 -0.000 0.000 0.220 163 S C 1.863 176.460 174.600 -0.004 0.000 0.997 163 S CA 0.494 58.693 58.200 -0.002 0.000 0.919 163 S CB -0.101 63.099 63.200 0.000 0.000 0.778 163 S HN 0.432 nan 8.310 nan 0.000 0.523 164 L N 1.643 122.862 121.223 -0.006 0.000 2.162 164 L HA 0.115 4.455 4.340 -0.000 0.000 0.205 164 L C -0.748 176.115 176.870 -0.011 0.000 1.086 164 L CA 0.728 55.562 54.840 -0.009 0.000 0.778 164 L CB -1.070 40.981 42.059 -0.014 0.000 0.928 164 L HN 0.271 nan 8.230 nan 0.000 0.446 165 P HA -0.086 nan 4.420 nan 0.000 0.234 165 P C 0.380 177.675 177.300 -0.008 0.000 1.167 165 P CA 0.829 63.923 63.100 -0.011 0.000 0.763 165 P CB 0.087 31.780 31.700 -0.011 0.000 0.835 166 K N -0.318 120.078 120.400 -0.006 0.000 2.318 166 K HA 0.342 4.662 4.320 -0.000 0.000 0.243 166 K C -0.166 176.431 176.600 -0.005 0.000 1.047 166 K CA -0.743 55.541 56.287 -0.005 0.000 0.937 166 K CB -0.097 32.401 32.500 -0.003 0.000 1.225 166 K HN -0.278 nan 8.250 nan 0.000 0.506 167 L N -0.630 120.591 121.223 -0.003 0.000 0.651 167 L HA -0.209 4.131 4.340 -0.000 0.000 0.358 167 L C -0.592 176.275 176.870 -0.005 0.000 1.004 167 L CA 0.744 55.583 54.840 -0.003 0.000 1.222 167 L CB -1.411 40.647 42.059 -0.002 0.000 0.111 167 L HN 0.819 nan 8.230 nan 0.000 0.117 168 A N 4.121 126.938 122.820 -0.005 0.000 2.363 168 A HA 0.625 4.944 4.320 -0.000 0.000 0.270 168 A C 0.787 178.365 177.584 -0.010 0.000 1.121 168 A CA 0.263 52.297 52.037 -0.007 0.000 0.800 168 A CB 0.052 19.050 19.000 -0.005 0.000 1.052 168 A HN 1.155 nan 8.150 nan 0.000 0.493 169 N N -0.397 118.296 118.700 -0.013 0.000 2.696 169 N HA -0.139 4.601 4.740 -0.000 0.000 0.256 169 N C -0.671 174.825 175.510 -0.022 0.000 1.031 169 N CA 1.260 54.300 53.050 -0.017 0.000 0.730 169 N CB -1.953 36.524 38.487 -0.016 0.000 0.894 169 N HN 0.894 nan 8.380 nan 0.000 0.544 170 V N -1.199 118.701 119.914 -0.023 0.000 2.808 170 V HA 0.633 4.753 4.120 -0.000 0.000 0.308 170 V C -0.151 175.924 176.094 -0.031 0.000 1.099 170 V CA -1.076 61.207 62.300 -0.029 0.000 0.920 170 V CB 2.505 34.315 31.823 -0.022 0.000 1.014 170 V HN 0.304 nan 8.190 nan 0.000 0.425 171 Q N 3.297 123.073 119.800 -0.041 0.000 2.389 171 Q HA 0.775 5.115 4.340 -0.000 0.000 0.277 171 Q C -1.246 174.722 176.000 -0.053 0.000 1.082 171 Q CA -0.941 54.837 55.803 -0.041 0.000 0.810 171 Q CB 3.225 31.939 28.738 -0.040 0.000 1.374 171 Q HN 0.771 nan 8.270 nan 0.000 0.422 172 L N 2.028 123.223 121.223 -0.048 0.000 2.305 172 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 172 L C -1.324 175.505 176.870 -0.068 0.000 1.085 172 L CA -0.621 54.184 54.840 -0.059 0.000 0.813 172 L CB 0.833 42.866 42.059 -0.043 0.000 1.157 172 L HN 0.705 nan 8.230 nan 0.000 0.436 173 L N 5.274 126.439 121.223 -0.096 0.000 2.301 173 L HA 0.424 4.764 4.340 -0.000 0.000 0.278 173 L C -0.822 175.981 176.870 -0.112 0.000 1.022 173 L CA -0.085 54.698 54.840 -0.096 0.000 0.854 173 L CB 0.793 42.789 42.059 -0.106 0.000 1.226 173 L HN 0.622 nan 8.230 nan 0.000 0.429 174 D N 3.401 123.758 120.400 -0.073 0.000 2.479 174 D HA 0.171 4.811 4.640 -0.000 0.000 0.218 174 D C -0.447 175.830 176.300 -0.039 0.000 1.131 174 D CA -0.122 53.844 54.000 -0.057 0.000 0.916 174 D CB 0.705 41.487 40.800 -0.029 0.000 1.022 174 D HN 0.482 nan 8.370 nan 0.000 0.515 175 T N 2.402 116.929 114.554 -0.045 0.000 2.919 175 T HA 0.232 4.582 4.350 -0.000 0.000 0.302 175 T C -0.047 174.662 174.700 0.015 0.000 1.031 175 T CA -0.445 61.645 62.100 -0.017 0.000 1.127 175 T CB 1.042 69.908 68.868 -0.003 0.000 0.952 175 T HN 0.221 nan 8.240 nan 0.000 0.540 176 D N 1.087 121.474 120.400 -0.022 0.000 2.346 176 D HA 0.435 5.075 4.640 -0.000 0.000 0.255 176 D C 0.439 176.636 176.300 -0.171 0.000 1.276 176 D CA -0.143 53.831 54.000 -0.044 0.000 0.941 176 D CB 0.517 41.314 40.800 -0.005 0.000 1.199 176 D HN 0.681 nan 8.370 nan 0.000 0.537 177 G N 0.725 109.289 108.800 -0.394 0.000 2.606 177 G HA2 0.387 4.347 3.960 -0.000 0.000 0.252 177 G HA3 0.387 4.347 3.960 -0.000 0.000 0.252 177 G C 0.991 175.541 174.900 -0.583 0.000 1.206 177 G CA -0.516 44.229 45.100 -0.592 0.000 0.861 177 G HN 0.424 nan 8.290 nan 0.000 0.561 178 G N -0.521 108.060 108.800 -0.365 0.000 3.325 178 G HA2 0.168 4.128 3.960 -0.000 0.000 0.242 178 G HA3 0.168 4.128 3.960 -0.000 0.000 0.242 178 G C 0.825 175.756 174.900 0.052 0.000 1.120 178 G CA -0.363 44.645 45.100 -0.154 0.000 1.778 178 G HN 0.524 nan 8.290 nan 0.000 0.610 179 F N -0.067 119.944 119.950 0.102 0.000 2.171 179 F HA -0.046 4.481 4.527 -0.000 0.000 0.300 179 F C 1.164 177.053 175.800 0.149 0.000 1.090 179 F CA 0.197 58.268 58.000 0.119 0.000 1.293 179 F CB 0.268 39.318 39.000 0.083 0.000 1.013 179 F HN 0.011 nan 8.300 nan 0.000 0.486 180 V N -0.220 119.877 119.914 0.304 0.000 2.398 180 V HA 0.240 4.360 4.120 -0.000 0.000 0.286 180 V C -0.384 175.834 176.094 0.206 0.000 1.026 180 V CA -0.954 61.482 62.300 0.227 0.000 0.868 180 V CB 0.993 32.903 31.823 0.145 0.000 0.982 180 V HN -0.013 nan 8.190 nan 0.000 0.443 181 H N 1.783 120.895 119.070 0.070 0.000 2.423 181 H HA 0.373 4.929 4.556 -0.000 0.000 0.309 181 H C 1.560 176.909 175.328 0.035 0.000 1.584 181 H CA 0.228 56.303 56.048 0.047 0.000 1.504 181 H CB 0.799 30.588 29.762 0.045 0.000 1.740 181 H HN 0.589 nan 8.280 nan 0.000 0.744 182 S N 0.006 115.779 115.700 0.123 0.000 2.356 182 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 182 S C 1.295 175.936 174.600 0.068 0.000 1.032 182 S CA 1.544 59.780 58.200 0.061 0.000 1.005 182 S CB -0.300 62.928 63.200 0.047 0.000 0.867 182 S HN 0.802 nan 8.310 nan 0.000 0.449 183 D N 0.680 121.133 120.400 0.088 0.000 2.378 183 D HA 0.098 4.738 4.640 -0.000 0.000 0.227 183 D C 1.171 177.504 176.300 0.055 0.000 1.012 183 D CA 0.805 54.841 54.000 0.059 0.000 0.905 183 D CB -0.833 39.997 40.800 0.049 0.000 0.895 183 D HN 0.449 nan 8.370 nan 0.000 0.532 184 G N -0.369 108.476 108.800 0.076 0.000 2.147 184 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.244 184 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.244 184 G C 0.339 175.280 174.900 0.068 0.000 1.005 184 G CA 0.194 45.334 45.100 0.067 0.000 0.713 184 G HN 0.851 nan 8.290 nan 0.000 0.515 185 A N -0.020 122.850 122.820 0.084 0.000 2.306 185 A HA 0.793 5.113 4.320 -0.000 0.000 0.314 185 A C 0.345 177.999 177.584 0.118 0.000 1.164 185 A CA -0.606 51.474 52.037 0.070 0.000 0.822 185 A CB 0.760 19.784 19.000 0.040 0.000 1.130 185 A HN 0.597 nan 8.150 nan 0.000 0.496 186 I N 2.250 122.903 120.570 0.138 0.000 2.315 186 I HA 0.161 4.331 4.170 -0.000 0.000 0.291 186 I C 0.738 176.977 176.117 0.203 0.000 1.006 186 I CA -0.030 61.383 61.300 0.189 0.000 1.265 186 I CB 1.468 39.586 38.000 0.196 0.000 1.387 186 I HN 0.651 nan 8.210 nan 0.000 0.475 187 S N 5.085 120.856 115.700 0.117 0.000 2.528 187 S HA 0.030 4.500 4.470 -0.000 0.000 0.277 187 S C 1.289 175.884 174.600 -0.009 0.000 1.297 187 S CA -0.821 57.396 58.200 0.029 0.000 1.052 187 S CB 0.560 63.726 63.200 -0.056 0.000 0.917 187 S HN 0.850 nan 8.310 nan 0.000 0.492 188 C N 5.235 124.469 119.300 -0.111 0.000 2.485 188 C HA 0.166 4.626 4.460 -0.000 0.000 0.283 188 C C 1.694 176.689 174.990 0.008 0.000 1.478 188 C CA -0.015 58.842 59.018 -0.268 0.000 1.741 188 C CB -1.986 25.544 27.740 -0.350 0.000 1.675 188 C HN 0.927 nan 8.230 nan 0.000 0.573 189 H N 0.058 119.130 119.070 0.002 0.000 2.551 189 H HA 0.128 4.684 4.556 -0.000 0.000 0.266 189 H C 1.576 176.945 175.328 0.068 0.000 0.977 189 H CA 1.242 57.312 56.048 0.036 0.000 1.163 189 H CB -0.143 29.639 29.762 0.033 0.000 1.381 189 H HN 0.629 nan 8.280 nan 0.000 0.581 190 D N -0.755 119.752 120.400 0.179 0.000 2.482 190 D HA 0.134 4.774 4.640 -0.000 0.000 0.251 190 D C -0.075 176.254 176.300 0.048 0.000 1.073 190 D CA 0.302 54.417 54.000 0.191 0.000 0.892 190 D CB 1.036 42.029 40.800 0.322 0.000 1.202 190 D HN 0.182 nan 8.370 nan 0.000 0.496 191 M N 0.957 120.513 119.600 -0.073 0.000 2.060 191 M HA 0.170 4.650 4.480 -0.000 0.000 0.275 191 M C -0.040 176.001 176.300 -0.432 0.000 0.919 191 M CA -0.597 54.545 55.300 -0.263 0.000 0.970 191 M CB 1.949 34.355 32.600 -0.324 0.000 1.670 191 M HN -0.151 nan 8.290 nan 0.000 0.440 192 F N 0.097 119.929 119.950 -0.197 0.000 2.546 192 F HA 0.029 4.556 4.527 0.000 0.000 0.298 192 F C 1.053 176.632 175.800 -0.368 0.000 1.120 192 F CA 0.663 58.526 58.000 -0.228 0.000 1.456 192 F CB -0.229 38.749 39.000 -0.037 0.000 1.088 192 F HN 0.501 nan 8.300 nan 0.000 0.572 193 D N -1.524 118.407 120.400 -0.782 0.000 2.582 193 D HA 0.032 4.672 4.640 -0.000 0.000 0.246 193 D C 0.183 176.295 176.300 -0.313 0.000 1.334 193 D CA -0.660 53.062 54.000 -0.463 0.000 0.805 193 D CB -1.183 39.423 40.800 -0.323 0.000 1.087 193 D HN 0.301 nan 8.370 nan 0.000 0.499 194 F N -0.126 119.667 119.950 -0.262 0.000 3.043 194 F HA -0.251 4.276 4.527 -0.000 0.000 0.290 194 F C 0.686 176.321 175.800 -0.275 0.000 0.844 194 F CA 0.492 58.365 58.000 -0.211 0.000 1.184 194 F CB -1.674 37.249 39.000 -0.128 0.000 1.246 194 F HN 0.303 nan 8.300 nan 0.000 0.536 195 L N -1.467 119.549 121.223 -0.344 0.000 1.654 195 L HA 0.376 4.716 4.340 -0.000 0.000 0.132 195 L C 0.579 177.180 176.870 -0.448 0.000 1.375 195 L CA 0.624 55.227 54.840 -0.396 0.000 1.120 195 L CB 0.003 41.752 42.059 -0.517 0.000 2.321 195 L HN 0.114 nan 8.230 nan 0.000 0.472 196 H N 1.500 120.310 119.070 -0.433 0.000 2.582 196 H HA 0.555 5.111 4.556 -0.000 0.000 0.345 196 H C -0.421 174.676 175.328 -0.385 0.000 1.104 196 H CA -0.582 55.234 56.048 -0.385 0.000 1.390 196 H CB 0.728 30.269 29.762 -0.368 0.000 1.461 196 H HN 0.144 nan 8.280 nan 0.000 0.551 197 L N 2.037 123.248 121.223 -0.020 0.000 2.418 197 L HA 0.192 4.532 4.340 -0.000 0.000 0.265 197 L C 0.984 178.133 176.870 0.464 0.000 1.143 197 L CA -0.602 54.217 54.840 -0.035 0.000 0.809 197 L CB 0.956 42.692 42.059 -0.538 0.000 1.124 197 L HN 0.781 nan 8.230 nan 0.000 0.456 198 T N -1.532 113.222 114.554 0.334 0.000 2.810 198 T HA 0.237 4.587 4.350 -0.000 0.000 0.277 198 T C 1.301 175.932 174.700 -0.114 0.000 0.973 198 T CA -0.188 62.050 62.100 0.229 0.000 0.949 198 T CB 1.239 70.202 68.868 0.158 0.000 1.075 198 T HN 0.683 nan 8.240 nan 0.000 0.537 199 G N 0.337 108.782 108.800 -0.592 0.000 2.529 199 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 199 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 199 G C 1.641 176.475 174.900 -0.110 0.000 1.177 199 G CA 0.918 45.665 45.100 -0.589 0.000 0.773 199 G HN 1.070 nan 8.290 nan 0.000 0.573 200 G N 0.910 109.686 108.800 -0.039 0.000 2.529 200 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.219 200 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.219 200 G C 1.836 176.821 174.900 0.142 0.000 1.177 200 G CA 1.593 46.725 45.100 0.053 0.000 0.773 200 G HN 0.724 nan 8.290 nan 0.000 0.573 201 G N -0.056 108.855 108.800 0.185 0.000 2.514 201 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 201 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 201 G C 1.644 176.729 174.900 0.308 0.000 1.198 201 G CA 1.106 46.384 45.100 0.297 0.000 0.780 201 G HN 0.481 nan 8.290 nan 0.000 0.565 202 Y N 1.355 121.820 120.300 0.275 0.000 2.256 202 Y HA -0.084 4.466 4.550 -0.000 0.000 0.288 202 Y C 3.197 179.259 175.900 0.269 0.000 1.155 202 Y CA 0.922 59.220 58.100 0.330 0.000 1.203 202 Y CB -0.135 38.535 38.460 0.349 0.000 0.980 202 Y HN 0.289 nan 8.280 nan 0.000 0.530 203 A N 0.195 123.205 122.820 0.317 0.000 1.908 203 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 203 A C 2.087 179.772 177.584 0.168 0.000 1.181 203 A CA 1.997 54.151 52.037 0.196 0.000 0.627 203 A CB -0.499 18.568 19.000 0.112 0.000 0.818 203 A HN 0.424 nan 8.150 nan 0.000 0.445 204 K N -0.933 119.563 120.400 0.161 0.000 2.211 204 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 204 K C 1.497 178.168 176.600 0.119 0.000 1.050 204 K CA 0.895 57.227 56.287 0.074 0.000 0.945 204 K CB -0.079 32.381 32.500 -0.066 0.000 0.732 204 K HN 0.357 nan 8.250 nan 0.000 0.451 205 I N 0.250 120.971 120.570 0.253 0.000 2.585 205 I HA -0.164 4.006 4.170 -0.000 0.000 0.254 205 I C 1.967 178.258 176.117 0.289 0.000 1.129 205 I CA 0.770 62.234 61.300 0.273 0.000 1.455 205 I CB -0.667 37.568 38.000 0.391 0.000 1.111 205 I HN 0.165 nan 8.210 nan 0.000 0.433 206 C N 0.311 119.827 119.300 0.359 0.000 2.486 206 C HA -0.046 4.414 4.460 -0.000 0.000 0.279 206 C C 2.733 177.902 174.990 0.297 0.000 1.302 206 C CA 0.036 59.307 59.018 0.421 0.000 1.720 206 C CB -0.522 27.478 27.740 0.433 0.000 2.030 206 C HN 0.428 nan 8.230 nan 0.000 0.490 207 K N 1.297 121.806 120.400 0.182 0.000 2.030 207 K HA -0.223 4.097 4.320 -0.000 0.000 0.222 207 K C -0.476 176.219 176.600 0.160 0.000 1.056 207 K CA 2.594 58.962 56.287 0.136 0.000 0.957 207 K CB -1.586 30.963 32.500 0.083 0.000 0.727 207 K HN 0.322 nan 8.250 nan 0.000 0.452 208 P HA -0.165 nan 4.420 nan 0.000 0.216 208 P C 1.813 179.184 177.300 0.118 0.000 1.153 208 P CA 1.095 64.249 63.100 0.089 0.000 0.848 208 P CB -0.182 31.549 31.700 0.052 0.000 0.787 209 L N -0.306 121.027 121.223 0.183 0.000 1.989 209 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 209 L C 2.815 179.875 176.870 0.316 0.000 1.071 209 L CA 1.938 56.906 54.840 0.214 0.000 0.749 209 L CB -1.645 40.584 42.059 0.283 0.000 0.890 209 L HN 0.005 nan 8.230 nan 0.000 0.431 210 H N -0.480 118.798 119.070 0.347 0.000 2.290 210 H HA -0.240 4.316 4.556 -0.000 0.000 0.298 210 H C 2.126 177.539 175.328 0.142 0.000 1.087 210 H CA 2.021 58.255 56.048 0.309 0.000 1.291 210 H CB -0.043 29.729 29.762 0.017 0.000 1.369 210 H HN 0.600 nan 8.280 nan 0.000 0.492 211 E N 0.371 120.566 120.200 -0.008 0.000 2.130 211 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 211 E C 2.383 178.938 176.600 -0.076 0.000 0.998 211 E CA 1.237 57.574 56.400 -0.104 0.000 0.806 211 E CB -0.103 29.591 29.700 -0.010 0.000 0.738 211 E HN 0.417 nan 8.360 nan 0.000 0.459 212 L N 0.952 122.167 121.223 -0.013 0.000 2.023 212 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 212 L C 2.292 179.146 176.870 -0.026 0.000 1.073 212 L CA 1.403 56.232 54.840 -0.019 0.000 0.745 212 L CB -0.525 41.528 42.059 -0.011 0.000 0.900 212 L HN 0.157 nan 8.230 nan 0.000 0.435 213 I N -0.656 119.919 120.570 0.007 0.000 2.118 213 I HA -0.393 3.777 4.170 -0.000 0.000 0.241 213 I C 2.555 178.660 176.117 -0.021 0.000 1.070 213 I CA 1.894 63.203 61.300 0.015 0.000 1.327 213 I CB -0.467 37.598 38.000 0.109 0.000 1.034 213 I HN 0.306 nan 8.210 nan 0.000 0.405 214 M N -0.320 119.229 119.600 -0.085 0.000 2.143 214 M HA -0.317 4.163 4.480 -0.000 0.000 0.258 214 M C 2.360 178.617 176.300 -0.071 0.000 1.071 214 M CA 1.944 57.175 55.300 -0.116 0.000 1.088 214 M CB -1.072 31.373 32.600 -0.258 0.000 1.360 214 M HN 0.344 nan 8.290 nan 0.000 0.404 215 Q N 0.559 120.319 119.800 -0.066 0.000 1.975 215 Q HA -0.173 4.167 4.340 -0.000 0.000 0.205 215 Q C 2.020 178.002 176.000 -0.031 0.000 0.990 215 Q CA 1.579 57.355 55.803 -0.044 0.000 0.845 215 Q CB -0.137 28.577 28.738 -0.040 0.000 0.913 215 Q HN 0.284 nan 8.270 nan 0.000 0.420 216 L N 0.247 121.453 121.223 -0.028 0.000 2.127 216 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 216 L C 2.078 178.940 176.870 -0.014 0.000 1.089 216 L CA 1.570 56.397 54.840 -0.022 0.000 0.757 216 L CB -0.989 41.054 42.059 -0.026 0.000 0.899 216 L HN 0.373 nan 8.230 nan 0.000 0.434 217 L N -0.604 120.613 121.223 -0.009 0.000 2.044 217 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 217 L C 2.700 179.569 176.870 -0.002 0.000 1.075 217 L CA 1.468 56.309 54.840 0.002 0.000 0.747 217 L CB -1.126 40.940 42.059 0.013 0.000 0.903 217 L HN 0.345 nan 8.230 nan 0.000 0.435 218 E N 0.697 120.891 120.200 -0.010 0.000 2.463 218 E HA -0.164 4.186 4.350 -0.000 0.000 0.201 218 E C 1.987 178.581 176.600 -0.009 0.000 1.045 218 E CA 1.291 57.685 56.400 -0.010 0.000 0.872 218 E CB -0.988 28.701 29.700 -0.018 0.000 0.797 218 E HN 0.683 nan 8.360 nan 0.000 0.538 219 E N 0.200 120.394 120.200 -0.010 0.000 2.028 219 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 219 E C 1.423 178.019 176.600 -0.006 0.000 0.988 219 E CA 1.321 57.716 56.400 -0.009 0.000 0.799 219 E CB -0.246 29.447 29.700 -0.011 0.000 0.755 219 E HN 0.630 nan 8.360 nan 0.000 0.447 220 T N -0.529 114.023 114.554 -0.003 0.000 3.071 220 T HA 0.514 4.864 4.350 -0.000 0.000 0.311 220 T C -2.576 172.126 174.700 0.003 0.000 1.042 220 T CA -0.522 61.578 62.100 -0.001 0.000 1.028 220 T CB 2.212 71.079 68.868 -0.002 0.000 1.068 220 T HN 0.188 nan 8.240 nan 0.000 0.451 221 P HA 0.338 nan 4.420 nan 0.000 0.291 221 P C -0.211 177.093 177.300 0.006 0.000 1.388 221 P CA -0.077 63.028 63.100 0.007 0.000 1.061 221 P CB 0.844 32.549 31.700 0.008 0.000 1.534 222 E N 1.242 121.444 120.200 0.004 0.000 2.079 222 E HA 0.378 4.728 4.350 -0.000 0.000 0.252 222 E C 0.119 176.720 176.600 0.002 0.000 0.992 222 E CA 0.035 56.436 56.400 0.002 0.000 0.829 222 E CB 0.754 30.455 29.700 0.001 0.000 1.158 222 E HN 0.351 nan 8.360 nan 0.000 0.435 223 E N 0.000 120.201 120.200 0.002 0.000 2.725 223 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 223 E CA 0.000 56.401 56.400 0.002 0.000 0.976 223 E CB 0.000 29.702 29.700 0.004 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440