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 1s2w_1_A DATA FIRST_RESID 4 DATA SEQUENCE KVKKTTQLKQ MLNSKDLEFI MEAHNGLSAR IVQEAGFKGI WGSGLSVSAQ DATA SEQUENCE LXXXXXXXXX WTQVVEVLEF MSDASDVPIL LDADTGYGNF NNARRLVRKL DATA SEQUENCE EDRGVAGACL EDKLFXXXXX XXXGRAQPLA DIEEFALKIK ACKDSQTDPD DATA SEQUENCE FCIVARVEAF IAGWGLDEAL KRAEAYRNAG ADAILMHSKK ADPSDIEAFM DATA SEQUENCE KAWNNQGPVV IVPTKYYKTP TDHFRDMGVS MVIWANHNLR ASVSAIQQTT DATA SEQUENCE KQIYDDQSLV NVEDKIVSVK EIFRL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.615 176.600 0.025 0.000 0.988 4 K CA 0.000 56.301 56.287 0.023 0.000 0.838 4 K CB 0.000 32.515 32.500 0.025 0.000 1.064 5 V N 3.711 123.641 119.914 0.027 0.000 2.465 5 V HA 0.288 4.407 4.120 -0.001 0.000 0.279 5 V C -0.096 176.017 176.094 0.033 0.000 1.045 5 V CA -0.665 61.653 62.300 0.029 0.000 0.938 5 V CB 1.159 32.999 31.823 0.029 0.000 0.986 5 V HN 0.678 nan 8.190 nan 0.000 0.467 6 K N 3.379 123.800 120.400 0.035 0.000 2.485 6 K HA 0.068 4.387 4.320 -0.001 0.000 0.277 6 K C 1.050 177.676 176.600 0.043 0.000 0.990 6 K CA 0.042 56.354 56.287 0.041 0.000 0.994 6 K CB 0.601 33.129 32.500 0.046 0.000 0.906 6 K HN 0.505 nan 8.250 nan 0.000 0.488 7 K N 0.811 121.240 120.400 0.049 0.000 2.103 7 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 7 K C 2.053 178.675 176.600 0.037 0.000 1.048 7 K CA 2.059 58.374 56.287 0.046 0.000 0.930 7 K CB -0.232 32.299 32.500 0.053 0.000 0.716 7 K HN 0.822 nan 8.250 nan 0.000 0.444 8 T N -0.984 113.601 114.554 0.052 0.000 2.652 8 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 8 T C 2.087 176.797 174.700 0.017 0.000 1.039 8 T CA 1.931 64.052 62.100 0.036 0.000 1.153 8 T CB -0.895 68.036 68.868 0.105 0.000 0.863 8 T HN 0.053 nan 8.240 nan 0.000 0.428 9 T N 2.113 116.686 114.554 0.032 0.000 2.720 9 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 9 T C 2.203 176.914 174.700 0.018 0.000 1.037 9 T CA 1.564 63.679 62.100 0.025 0.000 1.144 9 T CB -0.436 68.450 68.868 0.029 0.000 0.864 9 T HN 0.534 nan 8.240 nan 0.000 0.444 10 Q N 0.097 119.911 119.800 0.023 0.000 2.061 10 Q HA -0.095 4.244 4.340 -0.001 0.000 0.204 10 Q C 2.365 178.375 176.000 0.016 0.000 0.984 10 Q CA 1.206 57.024 55.803 0.025 0.000 0.846 10 Q CB -0.372 28.387 28.738 0.034 0.000 0.902 10 Q HN 0.329 nan 8.270 nan 0.000 0.421 11 L N 1.174 122.399 121.223 0.003 0.000 2.056 11 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 11 L C 2.170 179.027 176.870 -0.022 0.000 1.078 11 L CA 1.862 56.694 54.840 -0.014 0.000 0.749 11 L CB -0.360 41.672 42.059 -0.046 0.000 0.901 11 L HN 0.012 nan 8.230 nan 0.000 0.433 12 K N -1.077 119.310 120.400 -0.022 0.000 2.097 12 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 12 K C 2.107 178.705 176.600 -0.004 0.000 1.049 12 K CA 1.614 57.891 56.287 -0.017 0.000 0.933 12 K CB -0.058 32.437 32.500 -0.009 0.000 0.717 12 K HN 0.503 nan 8.250 nan 0.000 0.442 13 Q N -0.121 119.681 119.800 0.004 0.000 2.084 13 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 13 Q C 2.131 178.134 176.000 0.006 0.000 0.978 13 Q CA 1.834 57.642 55.803 0.009 0.000 0.844 13 Q CB -0.068 28.679 28.738 0.015 0.000 0.898 13 Q HN 0.362 nan 8.270 nan 0.000 0.426 14 M N 0.124 119.727 119.600 0.004 0.000 2.117 14 M HA -0.175 4.304 4.480 -0.001 0.000 0.262 14 M C 2.047 178.335 176.300 -0.020 0.000 1.065 14 M CA 1.366 56.665 55.300 -0.002 0.000 1.114 14 M CB -0.187 32.415 32.600 0.003 0.000 1.361 14 M HN 0.200 nan 8.290 nan 0.000 0.408 15 L N -0.111 121.099 121.223 -0.022 0.000 2.131 15 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 15 L C 1.666 178.531 176.870 -0.008 0.000 1.092 15 L CA 0.852 55.677 54.840 -0.025 0.000 0.759 15 L CB -0.613 41.433 42.059 -0.021 0.000 0.903 15 L HN 0.407 nan 8.230 nan 0.000 0.435 16 N N -0.549 118.151 118.700 -0.000 0.000 2.280 16 N HA 0.017 4.756 4.740 -0.001 0.000 0.192 16 N C 0.759 176.273 175.510 0.006 0.000 1.109 16 N CA 0.200 53.255 53.050 0.008 0.000 0.855 16 N CB 0.374 38.867 38.487 0.011 0.000 0.974 16 N HN 0.277 nan 8.380 nan 0.000 0.482 17 S N 0.364 116.065 115.700 0.001 0.000 2.596 17 S HA 0.155 4.624 4.470 -0.001 0.000 0.260 17 S C 1.083 175.685 174.600 0.003 0.000 1.336 17 S CA -0.138 58.064 58.200 0.004 0.000 0.993 17 S CB 1.438 64.641 63.200 0.005 0.000 0.923 17 S HN -0.151 nan 8.310 nan 0.000 0.567 18 K N 0.301 120.706 120.400 0.008 0.000 2.444 18 K HA 0.245 4.564 4.320 -0.001 0.000 0.193 18 K C -0.475 176.132 176.600 0.012 0.000 1.024 18 K CA 0.381 56.675 56.287 0.011 0.000 1.077 18 K CB -0.104 32.404 32.500 0.014 0.000 0.833 18 K HN 0.613 nan 8.250 nan 0.000 0.517 19 D N -0.261 120.144 120.400 0.008 0.000 2.299 19 D HA 0.102 4.741 4.640 -0.001 0.000 0.243 19 D C -0.513 175.768 176.300 -0.031 0.000 0.982 19 D CA -0.619 53.388 54.000 0.012 0.000 0.924 19 D CB 1.414 42.235 40.800 0.036 0.000 1.238 19 D HN -0.056 nan 8.370 nan 0.000 0.484 20 L N 1.716 122.911 121.223 -0.048 0.000 2.410 20 L HA 0.071 4.411 4.340 -0.001 0.000 0.273 20 L C 0.277 176.945 176.870 -0.336 0.000 1.144 20 L CA 0.179 54.899 54.840 -0.200 0.000 0.863 20 L CB 0.290 42.243 42.059 -0.177 0.000 1.140 20 L HN 0.214 nan 8.230 nan 0.000 0.463 21 E N 4.485 124.427 120.200 -0.430 0.000 2.232 21 E HA 0.485 4.834 4.350 -0.001 0.000 0.264 21 E C -1.443 174.765 176.600 -0.654 0.000 0.973 21 E CA -0.521 55.684 56.400 -0.324 0.000 0.849 21 E CB 2.203 31.828 29.700 -0.125 0.000 1.198 21 E HN 0.309 nan 8.360 nan 0.000 0.407 22 F N 0.705 120.677 119.950 0.036 0.000 2.569 22 F HA 0.466 4.992 4.527 -0.001 0.000 0.312 22 F C 0.139 175.991 175.800 0.087 0.000 1.109 22 F CA -0.996 57.007 58.000 0.004 0.000 0.919 22 F CB 1.358 40.529 39.000 0.286 0.000 1.211 22 F HN 0.268 nan 8.300 nan 0.000 0.446 23 I N 0.813 121.410 120.570 0.046 0.000 2.689 23 I HA 0.818 4.987 4.170 -0.001 0.000 0.299 23 I C -1.235 174.806 176.117 -0.126 0.000 1.059 23 I CA -1.126 60.187 61.300 0.022 0.000 1.055 23 I CB 2.300 40.315 38.000 0.025 0.000 1.243 23 I HN 0.613 nan 8.210 nan 0.000 0.425 24 M N 4.131 123.573 119.600 -0.265 0.000 2.383 24 M HA 0.387 4.866 4.480 -0.001 0.000 0.325 24 M C -0.297 176.005 176.300 0.003 0.000 1.092 24 M CA -0.148 54.971 55.300 -0.301 0.000 0.961 24 M CB 1.613 33.583 32.600 -1.050 0.000 1.672 24 M HN 0.743 nan 8.290 nan 0.000 0.438 25 E N 2.959 123.259 120.200 0.167 0.000 2.413 25 E HA 0.447 4.796 4.350 -0.001 0.000 0.263 25 E C -1.693 174.995 176.600 0.147 0.000 1.015 25 E CA 0.182 56.747 56.400 0.275 0.000 0.916 25 E CB 0.620 30.536 29.700 0.360 0.000 0.947 25 E HN 0.773 nan 8.360 nan 0.000 0.440 26 A N 4.495 127.380 122.820 0.108 0.000 2.486 26 A HA 0.378 4.697 4.320 -0.001 0.000 0.300 26 A C -0.325 177.259 177.584 -0.000 0.000 1.048 26 A CA -0.591 51.440 52.037 -0.010 0.000 0.696 26 A CB 1.016 19.995 19.000 -0.034 0.000 1.278 26 A HN 0.857 nan 8.150 nan 0.000 0.405 27 H N 0.422 119.506 119.070 0.024 0.000 3.058 27 H HA 0.251 4.806 4.556 -0.001 0.000 0.266 27 H C -0.221 175.118 175.328 0.019 0.000 1.135 27 H CA 0.365 56.417 56.048 0.008 0.000 1.174 27 H CB 0.292 30.059 29.762 0.009 0.000 1.581 27 H HN 0.710 nan 8.280 nan 0.000 0.553 28 N N -0.754 117.848 118.700 -0.164 0.000 3.261 28 N HA 0.096 4.835 4.740 -0.001 0.000 0.248 28 N C 1.049 176.528 175.510 -0.050 0.000 1.498 28 N CA -0.087 52.940 53.050 -0.039 0.000 0.884 28 N CB 0.311 38.813 38.487 0.025 0.000 1.428 28 N HN -0.054 nan 8.380 nan 0.000 0.517 29 G N -0.127 108.684 108.800 0.017 0.000 2.446 29 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 29 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 29 G C 1.072 175.958 174.900 -0.024 0.000 1.168 29 G CA 1.328 46.435 45.100 0.013 0.000 0.771 29 G HN 0.460 nan 8.290 nan 0.000 0.551 30 L N 1.903 123.103 121.223 -0.038 0.000 2.017 30 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 30 L C 3.174 180.010 176.870 -0.055 0.000 1.073 30 L CA 2.639 57.458 54.840 -0.035 0.000 0.745 30 L CB -0.792 41.255 42.059 -0.021 0.000 0.894 30 L HN 0.363 nan 8.230 nan 0.000 0.432 31 S N -0.716 114.904 115.700 -0.134 0.000 2.402 31 S HA -0.101 4.369 4.470 -0.001 0.000 0.229 31 S C 2.119 176.671 174.600 -0.081 0.000 1.021 31 S CA 0.777 58.884 58.200 -0.156 0.000 0.974 31 S CB -0.989 61.958 63.200 -0.422 0.000 0.800 31 S HN 0.490 nan 8.310 nan 0.000 0.484 32 A N 2.586 125.364 122.820 -0.070 0.000 1.902 32 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 32 A C 2.321 179.917 177.584 0.019 0.000 1.181 32 A CA 1.577 53.607 52.037 -0.012 0.000 0.623 32 A CB -0.769 18.232 19.000 0.002 0.000 0.818 32 A HN 0.585 nan 8.150 nan 0.000 0.443 33 R N -0.233 120.274 120.500 0.011 0.000 2.081 33 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 33 R C 1.893 178.217 176.300 0.040 0.000 1.131 33 R CA 1.776 57.892 56.100 0.026 0.000 0.960 33 R CB -0.405 29.904 30.300 0.015 0.000 0.856 33 R HN 0.538 nan 8.270 nan 0.000 0.436 34 I N 0.277 120.867 120.570 0.033 0.000 2.286 34 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 34 I C 2.178 178.352 176.117 0.095 0.000 1.115 34 I CA 0.856 62.187 61.300 0.052 0.000 1.392 34 I CB -0.093 37.930 38.000 0.038 0.000 1.065 34 I HN 0.062 nan 8.210 nan 0.000 0.418 35 V N 0.551 120.527 119.914 0.103 0.000 2.343 35 V HA -0.320 3.799 4.120 -0.001 0.000 0.247 35 V C 2.471 178.700 176.094 0.225 0.000 1.051 35 V CA 2.090 64.501 62.300 0.185 0.000 1.036 35 V CB -0.639 31.248 31.823 0.106 0.000 0.654 35 V HN 0.517 nan 8.190 nan 0.000 0.451 36 Q N 0.218 120.104 119.800 0.143 0.000 2.020 36 Q HA -0.248 4.092 4.340 -0.001 0.000 0.202 36 Q C 2.176 178.239 176.000 0.105 0.000 0.982 36 Q CA 2.110 57.990 55.803 0.128 0.000 0.838 36 Q CB -0.182 28.609 28.738 0.088 0.000 0.899 36 Q HN 0.716 nan 8.270 nan 0.000 0.423 37 E N -0.050 120.199 120.200 0.082 0.000 2.267 37 E HA -0.193 4.156 4.350 -0.001 0.000 0.197 37 E C 1.716 178.347 176.600 0.053 0.000 0.998 37 E CA 0.779 57.214 56.400 0.058 0.000 0.830 37 E CB -0.117 29.610 29.700 0.046 0.000 0.751 37 E HN 0.496 nan 8.360 nan 0.000 0.491 38 A N 0.219 123.090 122.820 0.083 0.000 2.119 38 A HA 0.174 4.493 4.320 -0.001 0.000 0.216 38 A C 1.909 179.471 177.584 -0.037 0.000 1.152 38 A CA 1.121 53.186 52.037 0.046 0.000 0.708 38 A CB -0.064 19.010 19.000 0.124 0.000 0.805 38 A HN 0.372 nan 8.150 nan 0.000 0.460 39 G N -2.703 106.101 108.800 0.006 0.000 2.192 39 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.193 39 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.193 39 G C 0.000 174.876 174.900 -0.041 0.000 0.999 39 G CA -0.192 44.880 45.100 -0.048 0.000 0.659 39 G HN 0.236 nan 8.290 nan 0.000 0.503 40 F N 1.545 121.541 119.950 0.077 0.000 2.563 40 F HA 0.392 4.918 4.527 -0.002 0.000 0.363 40 F C 1.790 177.649 175.800 0.099 0.000 1.123 40 F CA 0.623 58.689 58.000 0.110 0.000 1.307 40 F CB 0.881 39.961 39.000 0.134 0.000 1.115 40 F HN -0.048 nan 8.300 nan 0.000 0.592 41 K N 1.470 122.060 120.400 0.317 0.000 2.444 41 K HA 0.287 4.606 4.320 -0.001 0.000 0.193 41 K C 0.630 177.335 176.600 0.175 0.000 1.024 41 K CA 0.262 56.668 56.287 0.197 0.000 1.077 41 K CB 0.213 32.808 32.500 0.159 0.000 0.833 41 K HN 0.783 nan 8.250 nan 0.000 0.517 42 G N 0.473 109.401 108.800 0.213 0.000 2.601 42 G HA2 0.527 4.486 3.960 -0.001 0.000 0.291 42 G HA3 0.527 4.486 3.960 -0.001 0.000 0.291 42 G C -1.706 173.272 174.900 0.130 0.000 1.456 42 G CA -0.778 44.407 45.100 0.143 0.000 0.804 42 G HN -0.022 nan 8.290 nan 0.000 0.499 43 I N 0.506 121.140 120.570 0.107 0.000 2.569 43 I HA 0.420 4.589 4.170 -0.001 0.000 0.296 43 I C -0.735 175.487 176.117 0.175 0.000 1.028 43 I CA -0.784 60.578 61.300 0.104 0.000 1.082 43 I CB 2.595 40.640 38.000 0.075 0.000 1.264 43 I HN 0.634 nan 8.210 nan 0.000 0.429 44 W N 6.564 127.842 121.300 -0.037 0.000 2.283 44 W HA 0.543 5.202 4.660 -0.002 0.000 0.317 44 W C -0.336 176.179 176.519 -0.007 0.000 1.042 44 W CA -0.943 56.383 57.345 -0.032 0.000 1.348 44 W CB 1.516 30.956 29.460 -0.035 0.000 1.216 44 W HN 0.615 nan 8.180 nan 0.000 0.404 45 G N 3.872 112.531 108.800 -0.235 0.000 2.394 45 G HA2 0.336 4.295 3.960 -0.001 0.000 0.298 45 G HA3 0.336 4.295 3.960 -0.001 0.000 0.298 45 G C -0.813 173.797 174.900 -0.484 0.000 1.087 45 G CA 0.000 44.944 45.100 -0.260 0.000 1.035 45 G HN 0.389 nan 8.290 nan 0.000 0.420 46 S N 0.880 116.391 115.700 -0.315 0.000 2.565 46 S HA 0.633 5.102 4.470 -0.001 0.000 0.269 46 S C 0.655 175.227 174.600 -0.048 0.000 1.153 46 S CA 0.717 58.748 58.200 -0.281 0.000 0.835 46 S CB 1.057 64.016 63.200 -0.402 0.000 1.122 46 S HN 2.173 nan 8.310 nan 0.000 0.462 47 G N 1.844 110.623 108.800 -0.034 0.000 2.143 47 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.248 47 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.248 47 G C 0.692 175.608 174.900 0.026 0.000 0.991 47 G CA 0.539 45.638 45.100 -0.000 0.000 0.689 47 G HN 0.773 nan 8.290 nan 0.000 0.522 48 L N -0.029 121.205 121.223 0.018 0.000 2.056 48 L HA -0.059 4.280 4.340 -0.001 0.000 0.207 48 L C 2.859 179.741 176.870 0.020 0.000 1.078 48 L CA 1.839 56.700 54.840 0.035 0.000 0.749 48 L CB -0.883 41.178 42.059 0.004 0.000 0.901 48 L HN 0.306 nan 8.230 nan 0.000 0.433 49 S N -0.025 115.675 115.700 0.001 0.000 2.368 49 S HA -0.110 4.359 4.470 -0.001 0.000 0.224 49 S C 2.084 176.681 174.600 -0.005 0.000 1.029 49 S CA 1.137 59.336 58.200 -0.002 0.000 0.988 49 S CB -0.147 63.049 63.200 -0.006 0.000 0.838 49 S HN 0.182 nan 8.310 nan 0.000 0.462 50 V N 1.104 121.010 119.914 -0.013 0.000 2.358 50 V HA -0.114 4.005 4.120 -0.001 0.000 0.246 50 V C 2.511 178.589 176.094 -0.027 0.000 1.047 50 V CA 1.785 64.070 62.300 -0.026 0.000 1.035 50 V CB -0.941 30.856 31.823 -0.044 0.000 0.658 50 V HN 0.519 nan 8.190 nan 0.000 0.452 51 S N 0.407 116.094 115.700 -0.021 0.000 2.359 51 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 51 S C 1.970 176.586 174.600 0.026 0.000 1.035 51 S CA 1.806 60.008 58.200 0.004 0.000 1.018 51 S CB -0.326 62.931 63.200 0.095 0.000 0.876 51 S HN 0.629 nan 8.310 nan 0.000 0.448 52 A N -0.447 122.391 122.820 0.030 0.000 2.169 52 A HA 0.265 4.584 4.320 -0.001 0.000 0.212 52 A C 0.677 178.268 177.584 0.011 0.000 1.153 52 A CA 0.554 52.607 52.037 0.027 0.000 0.756 52 A CB -0.156 18.860 19.000 0.028 0.000 0.813 52 A HN 0.514 nan 8.150 nan 0.000 0.471 53 Q N -1.144 118.658 119.800 0.003 0.000 2.470 53 Q HA -0.153 4.186 4.340 -0.001 0.000 0.290 53 Q C -0.393 175.606 176.000 -0.003 0.000 1.353 53 Q CA 0.670 56.471 55.803 -0.003 0.000 0.787 53 Q CB -2.263 26.474 28.738 -0.002 0.000 1.158 53 Q HN 0.698 nan 8.270 nan 0.000 0.426 65 T N 1.925 116.037 114.554 -0.737 0.000 2.777 65 T HA -0.173 4.176 4.350 -0.001 0.000 0.266 65 T C 1.434 175.864 174.700 -0.451 0.000 1.040 65 T CA 2.316 63.876 62.100 -0.900 0.000 1.141 65 T CB -0.261 68.170 68.868 -0.728 0.000 0.868 65 T HN 0.363 nan 8.240 nan 0.000 0.444 66 Q N 0.326 119.962 119.800 -0.273 0.000 2.172 66 Q HA 0.021 4.361 4.340 -0.001 0.000 0.200 66 Q C 2.518 178.426 176.000 -0.153 0.000 0.964 66 Q CA 0.759 56.453 55.803 -0.181 0.000 0.855 66 Q CB -0.294 28.378 28.738 -0.110 0.000 0.918 66 Q HN 0.309 nan 8.270 nan 0.000 0.444 67 V N 0.377 120.221 119.914 -0.117 0.000 2.307 67 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 67 V C 2.182 178.219 176.094 -0.094 0.000 1.045 67 V CA 1.380 63.639 62.300 -0.067 0.000 1.024 67 V CB -0.333 31.491 31.823 0.002 0.000 0.651 67 V HN 0.187 nan 8.190 nan 0.000 0.449 68 V N 0.205 120.043 119.914 -0.126 0.000 2.490 68 V HA -0.291 3.828 4.120 -0.001 0.000 0.250 68 V C 2.441 178.413 176.094 -0.204 0.000 1.061 68 V CA 2.244 64.470 62.300 -0.124 0.000 1.064 68 V CB -0.621 31.119 31.823 -0.138 0.000 0.670 68 V HN 0.730 nan 8.190 nan 0.000 0.461 69 E N 0.366 120.398 120.200 -0.279 0.000 2.051 69 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 69 E C 2.166 178.425 176.600 -0.569 0.000 0.991 69 E CA 1.905 58.043 56.400 -0.436 0.000 0.799 69 E CB -0.068 29.393 29.700 -0.398 0.000 0.748 69 E HN 0.429 nan 8.360 nan 0.000 0.449 70 V N 1.461 121.189 119.914 -0.310 0.000 2.407 70 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 70 V C 2.514 178.560 176.094 -0.080 0.000 1.055 70 V CA 1.469 63.680 62.300 -0.148 0.000 1.049 70 V CB -0.483 31.323 31.823 -0.027 0.000 0.662 70 V HN 0.337 nan 8.190 nan 0.000 0.455 71 L N -0.050 121.116 121.223 -0.094 0.000 2.046 71 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 71 L C 2.639 179.495 176.870 -0.023 0.000 1.077 71 L CA 2.069 56.886 54.840 -0.038 0.000 0.747 71 L CB -0.572 41.468 42.059 -0.031 0.000 0.896 71 L HN 0.446 nan 8.230 nan 0.000 0.432 72 E N 0.418 120.557 120.200 -0.102 0.000 2.085 72 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 72 E C 2.232 178.896 176.600 0.108 0.000 0.994 72 E CA 1.458 57.826 56.400 -0.054 0.000 0.801 72 E CB -0.178 29.421 29.700 -0.168 0.000 0.743 72 E HN 0.486 nan 8.360 nan 0.000 0.453 73 F N 0.069 120.014 119.950 -0.008 0.000 2.113 73 F HA -0.172 4.354 4.527 -0.001 0.000 0.297 73 F C 2.618 178.415 175.800 -0.006 0.000 1.103 73 F CA 0.506 58.502 58.000 -0.007 0.000 1.248 73 F CB -0.141 38.852 39.000 -0.011 0.000 0.999 73 F HN 0.069 nan 8.300 nan 0.000 0.475 74 M N -0.509 119.204 119.600 0.188 0.000 2.117 74 M HA -0.220 4.259 4.480 -0.001 0.000 0.262 74 M C 2.480 178.827 176.300 0.078 0.000 1.065 74 M CA 1.582 56.940 55.300 0.096 0.000 1.114 74 M CB -0.509 32.122 32.600 0.052 0.000 1.361 74 M HN 0.055 nan 8.290 nan 0.000 0.408 75 S N 0.365 116.111 115.700 0.077 0.000 2.368 75 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 75 S C 1.426 176.069 174.600 0.072 0.000 1.030 75 S CA 1.530 59.770 58.200 0.066 0.000 0.999 75 S CB -0.341 62.894 63.200 0.059 0.000 0.844 75 S HN 0.399 nan 8.310 nan 0.000 0.459 76 D N 1.076 121.532 120.400 0.094 0.000 2.310 76 D HA 0.064 4.703 4.640 -0.001 0.000 0.212 76 D C 1.610 177.947 176.300 0.061 0.000 0.965 76 D CA 0.981 55.031 54.000 0.084 0.000 0.879 76 D CB -0.227 40.641 40.800 0.114 0.000 0.921 76 D HN 0.506 nan 8.370 nan 0.000 0.510 77 A N 0.217 123.074 122.820 0.062 0.000 2.275 77 A HA 0.233 4.552 4.320 -0.001 0.000 0.212 77 A C 0.717 178.325 177.584 0.039 0.000 1.201 77 A CA -0.023 52.037 52.037 0.039 0.000 0.843 77 A CB 0.120 19.139 19.000 0.031 0.000 0.873 77 A HN 0.166 nan 8.150 nan 0.000 0.492 78 S N -1.806 113.923 115.700 0.047 0.000 2.588 78 S HA 0.559 5.028 4.470 -0.001 0.000 0.275 78 S C -0.756 173.875 174.600 0.051 0.000 1.130 78 S CA -0.592 57.638 58.200 0.050 0.000 0.855 78 S CB 1.571 64.803 63.200 0.054 0.000 1.116 78 S HN 0.007 nan 8.310 nan 0.000 0.472 79 D N 0.425 120.856 120.400 0.053 0.000 2.423 79 D HA 0.157 4.796 4.640 -0.001 0.000 0.208 79 D C 0.984 177.318 176.300 0.056 0.000 1.068 79 D CA 0.486 54.517 54.000 0.051 0.000 0.860 79 D CB 0.560 41.388 40.800 0.046 0.000 0.992 79 D HN 0.580 nan 8.370 nan 0.000 0.504 80 V N -0.430 119.524 119.914 0.066 0.000 2.904 80 V HA 0.493 4.612 4.120 -0.001 0.000 0.305 80 V C -2.471 173.662 176.094 0.066 0.000 1.067 80 V CA -1.924 60.420 62.300 0.073 0.000 1.044 80 V CB 1.096 32.978 31.823 0.098 0.000 1.050 80 V HN -0.166 nan 8.190 nan 0.000 0.475 81 P HA 0.334 nan 4.420 nan 0.000 0.271 81 P C -0.698 176.631 177.300 0.050 0.000 1.216 81 P CA 0.082 63.210 63.100 0.047 0.000 0.776 81 P CB 0.822 32.540 31.700 0.031 0.000 0.881 82 I N 3.077 123.669 120.570 0.037 0.000 2.378 82 I HA 0.240 4.409 4.170 -0.001 0.000 0.291 82 I C 0.138 176.258 176.117 0.005 0.000 0.992 82 I CA -1.061 60.258 61.300 0.032 0.000 1.154 82 I CB 1.691 39.705 38.000 0.023 0.000 1.315 82 I HN 0.191 nan 8.210 nan 0.000 0.448 83 L N 8.068 129.309 121.223 0.030 0.000 2.280 83 L HA 0.470 4.810 4.340 -0.001 0.000 0.287 83 L C -0.866 175.953 176.870 -0.085 0.000 1.023 83 L CA -0.432 54.415 54.840 0.012 0.000 0.819 83 L CB 1.286 43.434 42.059 0.149 0.000 1.212 83 L HN 0.470 nan 8.230 nan 0.000 0.420 84 L N 4.614 125.748 121.223 -0.149 0.000 2.331 84 L HA 0.333 4.673 4.340 -0.001 0.000 0.278 84 L C -0.245 176.358 176.870 -0.444 0.000 1.106 84 L CA 0.240 54.922 54.840 -0.265 0.000 0.824 84 L CB 0.727 42.716 42.059 -0.117 0.000 1.142 84 L HN 0.732 nan 8.230 nan 0.000 0.443 85 D N 4.794 124.729 120.400 -0.775 0.000 2.483 85 D HA 0.348 4.987 4.640 -0.001 0.000 0.220 85 D C -0.454 175.665 176.300 -0.302 0.000 1.173 85 D CA -0.081 53.428 54.000 -0.818 0.000 0.964 85 D CB 0.371 40.455 40.800 -1.193 0.000 1.046 85 D HN 0.704 nan 8.370 nan 0.000 0.517 86 A N 3.464 126.205 122.820 -0.130 0.000 2.320 86 A HA 0.433 4.752 4.320 -0.001 0.000 0.287 86 A C 0.277 177.994 177.584 0.223 0.000 1.181 86 A CA -0.552 51.516 52.037 0.052 0.000 0.831 86 A CB 0.501 19.540 19.000 0.066 0.000 1.102 86 A HN 0.597 nan 8.150 nan 0.000 0.513 87 D N 0.396 120.892 120.400 0.161 0.000 2.582 87 D HA 0.243 4.882 4.640 -0.001 0.000 0.246 87 D C 0.014 176.248 176.300 -0.110 0.000 1.334 87 D CA 0.241 54.282 54.000 0.069 0.000 0.805 87 D CB 0.257 41.062 40.800 0.009 0.000 1.087 87 D HN 0.383 nan 8.370 nan 0.000 0.499 88 T N -2.110 112.406 114.554 -0.063 0.000 2.821 88 T HA 0.502 4.851 4.350 -0.001 0.000 0.306 88 T C 0.522 175.174 174.700 -0.081 0.000 1.313 88 T CA 0.152 62.159 62.100 -0.155 0.000 1.012 88 T CB 1.166 70.018 68.868 -0.026 0.000 1.298 88 T HN 0.461 nan 8.240 nan 0.000 0.502 89 G N 1.191 109.879 108.800 -0.186 0.000 2.175 89 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.244 89 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.244 89 G C 0.095 174.910 174.900 -0.142 0.000 0.982 89 G CA 0.896 45.850 45.100 -0.244 0.000 0.641 89 G HN 1.474 nan 8.290 nan 0.000 0.527 90 Y N -1.229 118.941 120.300 -0.217 0.000 2.666 90 Y HA 0.610 5.159 4.550 -0.001 0.000 0.264 90 Y C 1.499 177.263 175.900 -0.227 0.000 1.054 90 Y CA -0.633 57.332 58.100 -0.226 0.000 1.121 90 Y CB -0.232 38.110 38.460 -0.196 0.000 1.190 90 Y HN 0.177 nan 8.280 nan 0.000 0.587 91 G N 1.502 110.133 108.800 -0.282 0.000 2.432 91 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.219 91 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.219 91 G C 0.490 175.263 174.900 -0.212 0.000 1.135 91 G CA 1.139 46.085 45.100 -0.257 0.000 0.767 91 G HN 0.559 nan 8.290 nan 0.000 0.550 92 N N -2.025 116.552 118.700 -0.206 0.000 3.102 92 N HA 0.385 5.124 4.740 -0.001 0.000 0.299 92 N C 0.279 175.643 175.510 -0.244 0.000 1.482 92 N CA -1.236 51.695 53.050 -0.198 0.000 0.785 92 N CB 0.095 38.558 38.487 -0.040 0.000 1.680 92 N HN -0.117 nan 8.380 nan 0.000 0.594 93 F N -0.234 119.685 119.950 -0.052 0.000 2.163 93 F HA 0.055 4.582 4.527 -0.001 0.000 0.297 93 F C 2.254 178.011 175.800 -0.071 0.000 1.094 93 F CA 1.233 59.197 58.000 -0.060 0.000 1.290 93 F CB -0.470 38.497 39.000 -0.055 0.000 1.017 93 F HN 0.553 nan 8.300 nan 0.000 0.483 94 N N 0.653 119.414 118.700 0.102 0.000 2.120 94 N HA -0.194 4.545 4.740 -0.001 0.000 0.188 94 N C 1.478 176.953 175.510 -0.059 0.000 1.024 94 N CA 1.658 54.717 53.050 0.015 0.000 0.852 94 N CB -0.338 38.150 38.487 0.001 0.000 1.003 94 N HN 0.024 nan 8.380 nan 0.000 0.424 95 N N 0.256 118.891 118.700 -0.109 0.000 2.120 95 N HA -0.045 4.695 4.740 -0.001 0.000 0.188 95 N C 1.536 176.943 175.510 -0.172 0.000 1.024 95 N CA 1.298 54.225 53.050 -0.206 0.000 0.852 95 N CB -0.756 37.569 38.487 -0.269 0.000 1.003 95 N HN 0.399 nan 8.380 nan 0.000 0.424 96 A N 1.463 124.214 122.820 -0.115 0.000 1.883 96 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 96 A C 2.225 179.753 177.584 -0.093 0.000 1.186 96 A CA 1.326 53.307 52.037 -0.092 0.000 0.624 96 A CB -0.438 18.485 19.000 -0.128 0.000 0.822 96 A HN 0.245 nan 8.150 nan 0.000 0.444 97 R N -0.819 119.642 120.500 -0.066 0.000 2.081 97 R HA -0.079 4.261 4.340 -0.001 0.000 0.235 97 R C 2.450 178.701 176.300 -0.081 0.000 1.131 97 R CA 1.523 57.586 56.100 -0.061 0.000 0.960 97 R CB -0.288 29.995 30.300 -0.028 0.000 0.856 97 R HN 0.493 nan 8.270 nan 0.000 0.436 98 R N 0.391 120.840 120.500 -0.086 0.000 2.092 98 R HA -0.104 4.235 4.340 -0.001 0.000 0.231 98 R C 2.278 178.534 176.300 -0.073 0.000 1.119 98 R CA 0.937 56.991 56.100 -0.077 0.000 0.970 98 R CB -0.426 29.820 30.300 -0.090 0.000 0.864 98 R HN 0.104 nan 8.270 nan 0.000 0.440 99 L N 0.770 121.929 121.223 -0.106 0.000 2.042 99 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 99 L C 1.999 178.825 176.870 -0.073 0.000 1.076 99 L CA 1.606 56.407 54.840 -0.064 0.000 0.749 99 L CB -0.323 41.693 42.059 -0.072 0.000 0.893 99 L HN -0.087 nan 8.230 nan 0.000 0.432 100 V N -0.396 119.437 119.914 -0.136 0.000 2.295 100 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 100 V C 2.823 178.692 176.094 -0.375 0.000 1.049 100 V CA 1.927 64.050 62.300 -0.295 0.000 1.024 100 V CB -0.675 30.986 31.823 -0.269 0.000 0.648 100 V HN 0.397 nan 8.190 nan 0.000 0.447 101 R N 0.364 120.731 120.500 -0.220 0.000 2.083 101 R HA -0.096 4.243 4.340 -0.001 0.000 0.237 101 R C 2.322 178.547 176.300 -0.125 0.000 1.137 101 R CA 1.313 57.310 56.100 -0.172 0.000 0.951 101 R CB -0.602 29.640 30.300 -0.096 0.000 0.851 101 R HN 0.334 nan 8.270 nan 0.000 0.434 102 K N 0.325 120.691 120.400 -0.056 0.000 2.032 102 K HA -0.086 4.233 4.320 -0.001 0.000 0.209 102 K C 2.092 178.681 176.600 -0.019 0.000 1.048 102 K CA 1.343 57.633 56.287 0.005 0.000 0.927 102 K CB -0.451 32.119 32.500 0.116 0.000 0.712 102 K HN 0.242 nan 8.250 nan 0.000 0.441 103 L N 0.489 121.688 121.223 -0.041 0.000 2.056 103 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 103 L C 2.481 179.338 176.870 -0.021 0.000 1.078 103 L CA 1.164 56.010 54.840 0.010 0.000 0.749 103 L CB -0.428 41.696 42.059 0.109 0.000 0.901 103 L HN 0.260 nan 8.230 nan 0.000 0.433 104 E N 0.322 120.385 120.200 -0.229 0.000 2.058 104 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 104 E C 1.685 178.254 176.600 -0.052 0.000 0.997 104 E CA 1.577 57.859 56.400 -0.196 0.000 0.801 104 E CB 0.084 29.577 29.700 -0.344 0.000 0.746 104 E HN 0.438 nan 8.360 nan 0.000 0.450 105 D N -0.318 120.047 120.400 -0.059 0.000 2.263 105 D HA -0.114 4.526 4.640 -0.001 0.000 0.208 105 D C 1.248 177.547 176.300 -0.002 0.000 0.971 105 D CA 0.881 54.866 54.000 -0.025 0.000 0.867 105 D CB -0.066 40.717 40.800 -0.027 0.000 0.929 105 D HN 0.108 nan 8.370 nan 0.000 0.492 106 R N -0.628 119.876 120.500 0.006 0.000 2.388 106 R HA 0.266 4.605 4.340 -0.001 0.000 0.247 106 R C 1.155 177.480 176.300 0.041 0.000 0.931 106 R CA 0.393 56.503 56.100 0.016 0.000 1.082 106 R CB 0.597 30.899 30.300 0.002 0.000 1.135 106 R HN 0.099 nan 8.270 nan 0.000 0.525 107 G N 0.658 109.492 108.800 0.057 0.000 2.179 107 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.260 107 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.260 107 G C 0.308 175.270 174.900 0.104 0.000 0.977 107 G CA 0.076 45.222 45.100 0.076 0.000 0.641 107 G HN 0.154 nan 8.290 nan 0.000 0.533 108 V N 0.659 120.654 119.914 0.134 0.000 2.740 108 V HA 0.444 4.563 4.120 -0.001 0.000 0.303 108 V C 1.704 177.936 176.094 0.231 0.000 1.054 108 V CA 1.004 63.400 62.300 0.159 0.000 1.106 108 V CB 1.340 33.271 31.823 0.181 0.000 0.957 108 V HN 0.864 nan 8.190 nan 0.000 0.486 109 A N 3.214 126.076 122.820 0.070 0.000 2.081 109 A HA 0.600 4.919 4.320 -0.001 0.000 0.214 109 A C 0.989 178.267 177.584 -0.510 0.000 1.158 109 A CA 0.936 52.940 52.037 -0.056 0.000 0.724 109 A CB -0.017 18.956 19.000 -0.045 0.000 0.826 109 A HN 1.219 nan 8.150 nan 0.000 0.463 110 G N -2.710 105.734 108.800 -0.593 0.000 2.506 110 G HA2 0.630 4.589 3.960 -0.001 0.000 0.292 110 G HA3 0.630 4.589 3.960 -0.001 0.000 0.292 110 G C -1.441 173.196 174.900 -0.439 0.000 1.425 110 G CA 0.089 44.579 45.100 -1.017 0.000 0.788 110 G HN 1.050 nan 8.290 nan 0.000 0.490 111 A N -1.165 121.464 122.820 -0.318 0.000 2.422 111 A HA 0.665 4.984 4.320 -0.001 0.000 0.302 111 A C -0.758 176.760 177.584 -0.111 0.000 1.041 111 A CA -0.386 51.590 52.037 -0.101 0.000 0.708 111 A CB 1.488 20.508 19.000 0.033 0.000 1.257 111 A HN 1.842 nan 8.150 nan 0.000 0.414 112 C N 3.885 123.136 119.300 -0.081 0.000 2.264 112 C HA 0.748 5.208 4.460 -0.001 0.000 0.324 112 C C -0.897 174.041 174.990 -0.086 0.000 1.267 112 C CA -0.488 58.519 59.018 -0.019 0.000 1.618 112 C CB -1.294 26.544 27.740 0.163 0.000 2.278 112 C HN 0.700 nan 8.230 nan 0.000 0.499 113 L N 6.397 127.539 121.223 -0.136 0.000 2.317 113 L HA 0.572 4.911 4.340 -0.001 0.000 0.281 113 L C 0.255 177.204 176.870 0.132 0.000 1.024 113 L CA 0.293 55.001 54.840 -0.221 0.000 0.810 113 L CB 1.585 43.337 42.059 -0.511 0.000 1.240 113 L HN 0.728 nan 8.230 nan 0.000 0.427 114 E N 0.527 120.848 120.200 0.202 0.000 2.207 114 E HA 0.360 4.710 4.350 -0.001 0.000 0.270 114 E C -0.857 175.489 176.600 -0.423 0.000 0.927 114 E CA -0.630 55.747 56.400 -0.037 0.000 0.799 114 E CB 1.773 31.451 29.700 -0.036 0.000 1.172 114 E HN 0.614 nan 8.360 nan 0.000 0.404 115 D N 2.051 121.953 120.400 -0.829 0.000 2.328 115 D HA -0.032 4.607 4.640 -0.001 0.000 0.221 115 D C 0.162 176.115 176.300 -0.579 0.000 1.072 115 D CA -0.135 53.201 54.000 -1.108 0.000 0.850 115 D CB 0.117 40.278 40.800 -1.065 0.000 0.922 115 D HN 0.343 nan 8.370 nan 0.000 0.516 116 K N 1.010 121.112 120.400 -0.496 0.000 2.401 116 K HA 0.155 4.474 4.320 -0.001 0.000 0.278 116 K C -0.199 176.094 176.600 -0.511 0.000 1.018 116 K CA -0.171 55.718 56.287 -0.664 0.000 0.981 116 K CB 0.484 32.536 32.500 -0.745 0.000 0.933 116 K HN 0.141 nan 8.250 nan 0.000 0.477 117 L N 5.758 126.696 121.223 -0.474 0.000 3.025 117 L HA 0.242 4.581 4.340 -0.001 0.000 0.307 117 L C -0.867 176.064 176.870 0.101 0.000 1.303 117 L CA -0.631 54.118 54.840 -0.152 0.000 0.817 117 L CB 0.079 42.101 42.059 -0.062 0.000 1.227 117 L HN 0.518 nan 8.230 nan 0.000 0.571 128 R N 0.382 120.794 120.500 -0.146 0.000 2.539 128 R HA 0.495 4.835 4.340 -0.001 0.000 0.275 128 R C 1.287 177.480 176.300 -0.178 0.000 1.077 128 R CA 0.646 56.659 56.100 -0.145 0.000 1.097 128 R CB 0.931 31.157 30.300 -0.124 0.000 1.018 128 R HN 0.919 nan 8.270 nan 0.000 0.483 129 A N 1.108 123.773 122.820 -0.259 0.000 2.979 129 A HA -0.177 4.142 4.320 -0.001 0.000 0.260 129 A C 0.177 177.747 177.584 -0.022 0.000 1.282 129 A CA 0.864 52.703 52.037 -0.329 0.000 0.971 129 A CB -1.227 17.601 19.000 -0.288 0.000 1.124 129 A HN 0.625 nan 8.150 nan 0.000 0.826 130 Q N 0.064 119.889 119.800 0.043 0.000 2.373 130 Q HA 0.382 4.722 4.340 -0.001 0.000 0.255 130 Q C -2.039 174.238 176.000 0.460 0.000 0.980 130 Q CA -1.305 54.556 55.803 0.097 0.000 0.882 130 Q CB 0.279 28.797 28.738 -0.365 0.000 1.249 130 Q HN 0.615 nan 8.270 nan 0.000 0.438 131 P HA 0.195 nan 4.420 nan 0.000 0.274 131 P C -0.664 176.786 177.300 0.249 0.000 1.231 131 P CA 0.015 63.319 63.100 0.339 0.000 0.790 131 P CB 0.838 32.665 31.700 0.212 0.000 0.951 132 L N 0.885 122.108 121.223 0.000 0.000 2.301 132 L HA 0.668 5.007 4.340 -0.001 0.000 0.264 132 L C 0.686 177.460 176.870 -0.160 0.000 1.016 132 L CA -1.507 53.235 54.840 -0.163 0.000 0.821 132 L CB 1.524 43.374 42.059 -0.349 0.000 1.346 132 L HN 0.343 nan 8.230 nan 0.000 0.429 133 A N 0.225 122.921 122.820 -0.206 0.000 2.483 133 A HA 0.061 4.380 4.320 -0.001 0.000 0.238 133 A C -0.239 177.310 177.584 -0.059 0.000 1.070 133 A CA -0.070 51.895 52.037 -0.121 0.000 0.770 133 A CB -0.105 18.802 19.000 -0.155 0.000 1.008 133 A HN 0.813 nan 8.150 nan 0.000 0.497 134 D N 1.200 121.607 120.400 0.010 0.000 2.487 134 D HA 0.012 4.651 4.640 -0.001 0.000 0.243 134 D C 1.122 177.482 176.300 0.099 0.000 1.154 134 D CA 0.342 54.365 54.000 0.038 0.000 0.876 134 D CB 0.217 41.057 40.800 0.067 0.000 1.161 134 D HN 0.447 nan 8.370 nan 0.000 0.478 135 I N 3.341 123.960 120.570 0.082 0.000 2.208 135 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 135 I C 1.608 177.864 176.117 0.233 0.000 1.097 135 I CA 1.236 62.642 61.300 0.177 0.000 1.363 135 I CB 0.085 38.129 38.000 0.074 0.000 1.051 135 I HN 0.536 nan 8.210 nan 0.000 0.413 136 E N 0.400 120.692 120.200 0.153 0.000 2.072 136 E HA -0.300 4.049 4.350 -0.001 0.000 0.191 136 E C 1.941 178.648 176.600 0.179 0.000 0.985 136 E CA 1.446 57.933 56.400 0.145 0.000 0.801 136 E CB -0.288 29.470 29.700 0.097 0.000 0.750 136 E HN 0.645 nan 8.360 nan 0.000 0.452 137 E N -0.181 120.137 120.200 0.197 0.000 2.077 137 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 137 E C 1.918 178.656 176.600 0.230 0.000 0.989 137 E CA 0.694 57.253 56.400 0.264 0.000 0.800 137 E CB -0.155 29.678 29.700 0.221 0.000 0.746 137 E HN 0.122 nan 8.360 nan 0.000 0.452 138 F N 0.823 120.792 119.950 0.031 0.000 2.163 138 F HA 0.005 4.532 4.527 -0.001 0.000 0.297 138 F C 2.082 177.823 175.800 -0.100 0.000 1.094 138 F CA 1.327 59.264 58.000 -0.104 0.000 1.290 138 F CB -0.473 38.402 39.000 -0.208 0.000 1.017 138 F HN 0.105 nan 8.300 nan 0.000 0.483 139 A N 0.062 122.964 122.820 0.137 0.000 1.908 139 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 139 A C 2.100 179.699 177.584 0.024 0.000 1.181 139 A CA 1.785 53.895 52.037 0.121 0.000 0.627 139 A CB -1.265 17.894 19.000 0.264 0.000 0.818 139 A HN 0.437 nan 8.150 nan 0.000 0.445 140 L N -0.208 121.075 121.223 0.101 0.000 2.083 140 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 140 L C 2.264 179.260 176.870 0.210 0.000 1.083 140 L CA 2.490 57.419 54.840 0.149 0.000 0.752 140 L CB -0.485 41.691 42.059 0.196 0.000 0.899 140 L HN 0.469 nan 8.230 nan 0.000 0.433 141 K N -0.864 119.598 120.400 0.103 0.000 2.097 141 K HA -0.131 4.188 4.320 -0.001 0.000 0.205 141 K C 1.990 178.431 176.600 -0.266 0.000 1.050 141 K CA 1.160 57.359 56.287 -0.146 0.000 0.938 141 K CB 0.006 32.168 32.500 -0.563 0.000 0.718 141 K HN 0.243 nan 8.250 nan 0.000 0.442 142 I N 1.883 122.218 120.570 -0.392 0.000 2.226 142 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 142 I C 2.341 178.381 176.117 -0.128 0.000 1.100 142 I CA 1.442 62.551 61.300 -0.318 0.000 1.374 142 I CB -0.967 36.849 38.000 -0.307 0.000 1.057 142 I HN 0.292 nan 8.210 nan 0.000 0.413 143 K N 1.227 121.589 120.400 -0.062 0.000 2.057 143 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 143 K C 2.200 178.796 176.600 -0.007 0.000 1.049 143 K CA 1.631 57.910 56.287 -0.014 0.000 0.931 143 K CB -0.008 32.496 32.500 0.008 0.000 0.714 143 K HN 0.229 nan 8.250 nan 0.000 0.440 144 A N 0.873 123.704 122.820 0.018 0.000 1.902 144 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 144 A C 2.442 180.022 177.584 -0.007 0.000 1.181 144 A CA 1.699 53.758 52.037 0.036 0.000 0.623 144 A CB -1.029 18.063 19.000 0.153 0.000 0.818 144 A HN 0.577 nan 8.150 nan 0.000 0.443 145 C N -0.418 118.855 119.300 -0.045 0.000 2.432 145 C HA -0.071 4.388 4.460 -0.001 0.000 0.277 145 C C 2.728 177.707 174.990 -0.018 0.000 1.249 145 C CA 1.234 60.219 59.018 -0.054 0.000 1.725 145 C CB -0.755 26.931 27.740 -0.090 0.000 2.028 145 C HN 0.509 nan 8.230 nan 0.000 0.477 146 K N 0.783 121.178 120.400 -0.008 0.000 2.097 146 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 146 K C 1.470 178.074 176.600 0.007 0.000 1.049 146 K CA 1.770 58.067 56.287 0.017 0.000 0.933 146 K CB -0.819 31.690 32.500 0.014 0.000 0.717 146 K HN 0.587 nan 8.250 nan 0.000 0.442 147 D N 0.171 120.568 120.400 -0.005 0.000 2.224 147 D HA -0.078 4.561 4.640 -0.001 0.000 0.205 147 D C 1.846 178.134 176.300 -0.020 0.000 0.965 147 D CA 0.855 54.849 54.000 -0.009 0.000 0.852 147 D CB 0.123 40.917 40.800 -0.011 0.000 0.947 147 D HN 0.016 nan 8.370 nan 0.000 0.494 148 S N -1.022 114.660 115.700 -0.030 0.000 2.414 148 S HA -0.039 4.430 4.470 -0.001 0.000 0.227 148 S C 0.643 175.199 174.600 -0.073 0.000 1.022 148 S CA 0.078 58.247 58.200 -0.051 0.000 0.958 148 S CB -0.271 62.890 63.200 -0.065 0.000 0.797 148 S HN 0.292 nan 8.310 nan 0.000 0.493 149 Q N 1.166 120.925 119.800 -0.069 0.000 2.304 149 Q HA 0.025 4.365 4.340 -0.001 0.000 0.301 149 Q C 1.310 177.278 176.000 -0.055 0.000 1.063 149 Q CA 0.849 56.601 55.803 -0.084 0.000 0.947 149 Q CB 0.651 29.391 28.738 0.003 0.000 1.201 149 Q HN 0.577 nan 8.270 nan 0.000 0.389 150 T N -2.717 111.795 114.554 -0.070 0.000 3.023 150 T HA -0.007 4.342 4.350 -0.001 0.000 0.249 150 T C 0.273 174.967 174.700 -0.010 0.000 1.050 150 T CA -0.067 62.010 62.100 -0.038 0.000 1.088 150 T CB 0.385 69.225 68.868 -0.047 0.000 0.946 150 T HN 0.464 nan 8.240 nan 0.000 0.480 151 D N 3.360 123.761 120.400 0.001 0.000 2.359 151 D HA 0.255 4.894 4.640 -0.001 0.000 0.230 151 D C -1.455 174.893 176.300 0.079 0.000 1.118 151 D CA -2.504 51.525 54.000 0.048 0.000 0.844 151 D CB 2.085 42.934 40.800 0.082 0.000 1.059 151 D HN 0.031 nan 8.370 nan 0.000 0.493 152 P HA -0.103 nan 4.420 nan 0.000 0.223 152 P C 0.165 177.510 177.300 0.075 0.000 1.144 152 P CA 0.779 63.914 63.100 0.059 0.000 0.783 152 P CB 0.588 32.311 31.700 0.038 0.000 0.771 153 D N -1.572 118.881 120.400 0.088 0.000 2.349 153 D HA 0.077 4.716 4.640 -0.001 0.000 0.214 153 D C 0.420 176.776 176.300 0.093 0.000 1.063 153 D CA -0.367 53.677 54.000 0.073 0.000 0.847 153 D CB -0.582 40.249 40.800 0.052 0.000 0.933 153 D HN 0.129 nan 8.370 nan 0.000 0.513 154 F N 1.609 121.559 119.950 -0.000 0.000 2.563 154 F HA 0.032 4.557 4.527 -0.002 0.000 0.363 154 F C 0.191 175.987 175.800 -0.007 0.000 1.123 154 F CA -0.514 57.484 58.000 -0.004 0.000 1.307 154 F CB 0.423 39.416 39.000 -0.011 0.000 1.115 154 F HN -0.097 nan 8.300 nan 0.000 0.592 155 C N 7.303 126.223 119.300 -0.633 0.000 2.355 155 C HA 0.544 5.003 4.460 -0.001 0.000 0.332 155 C C -0.248 174.515 174.990 -0.378 0.000 1.255 155 C CA -0.992 57.803 59.018 -0.371 0.000 1.792 155 C CB 0.430 28.002 27.740 -0.281 0.000 2.300 155 C HN 0.446 nan 8.230 nan 0.000 0.515 156 I N 3.993 124.480 120.570 -0.138 0.000 2.382 156 I HA 0.339 4.508 4.170 -0.001 0.000 0.286 156 I C -0.190 175.885 176.117 -0.070 0.000 1.002 156 I CA -0.131 61.114 61.300 -0.092 0.000 1.135 156 I CB 1.365 39.344 38.000 -0.035 0.000 1.288 156 I HN 0.335 nan 8.210 nan 0.000 0.448 157 V N 5.782 125.654 119.914 -0.070 0.000 2.427 157 V HA 0.638 4.757 4.120 -0.001 0.000 0.286 157 V C 0.477 176.566 176.094 -0.008 0.000 1.034 157 V CA -0.677 61.609 62.300 -0.023 0.000 0.893 157 V CB 1.696 33.516 31.823 -0.006 0.000 0.982 157 V HN 0.825 nan 8.190 nan 0.000 0.452 158 A N 5.427 128.270 122.820 0.038 0.000 2.258 158 A HA 0.683 5.002 4.320 -0.001 0.000 0.316 158 A C -0.018 177.632 177.584 0.110 0.000 1.279 158 A CA -0.628 51.467 52.037 0.097 0.000 0.876 158 A CB 0.422 19.522 19.000 0.167 0.000 1.170 158 A HN 0.844 nan 8.150 nan 0.000 0.520 159 R N 2.865 123.410 120.500 0.074 0.000 2.254 159 R HA 0.525 4.865 4.340 -0.001 0.000 0.318 159 R C -1.409 174.889 176.300 -0.004 0.000 1.031 159 R CA -0.259 55.848 56.100 0.010 0.000 0.905 159 R CB 0.867 31.163 30.300 -0.006 0.000 1.050 159 R HN 0.435 nan 8.270 nan 0.000 0.456 160 V N 5.071 124.975 119.914 -0.017 0.000 2.370 160 V HA 0.165 4.284 4.120 -0.001 0.000 0.279 160 V C 0.378 176.446 176.094 -0.044 0.000 1.029 160 V CA -0.391 61.881 62.300 -0.046 0.000 0.870 160 V CB 1.539 33.262 31.823 -0.168 0.000 0.984 160 V HN 0.866 nan 8.190 nan 0.000 0.451 161 E N 3.072 123.232 120.200 -0.066 0.000 2.476 161 E HA 0.179 4.528 4.350 -0.001 0.000 0.196 161 E C 1.861 178.513 176.600 0.088 0.000 1.029 161 E CA 0.492 56.913 56.400 0.035 0.000 0.896 161 E CB 0.758 30.419 29.700 -0.066 0.000 1.012 161 E HN 0.797 nan 8.360 nan 0.000 0.475 162 A N 0.728 123.508 122.820 -0.068 0.000 1.903 162 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 162 A C 1.792 179.398 177.584 0.037 0.000 1.191 162 A CA 1.358 53.334 52.037 -0.101 0.000 0.638 162 A CB -0.691 18.112 19.000 -0.328 0.000 0.823 162 A HN 0.162 nan 8.150 nan 0.000 0.451 163 F N -0.241 119.764 119.950 0.091 0.000 2.146 163 F HA -0.057 4.469 4.527 -0.002 0.000 0.298 163 F C 2.184 178.043 175.800 0.098 0.000 1.096 163 F CA 1.076 59.124 58.000 0.080 0.000 1.275 163 F CB -0.495 38.510 39.000 0.009 0.000 1.008 163 F HN 0.117 nan 8.300 nan 0.000 0.480 164 I N -0.218 120.536 120.570 0.307 0.000 2.226 164 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 164 I C 2.363 178.604 176.117 0.207 0.000 1.100 164 I CA 1.346 62.787 61.300 0.235 0.000 1.374 164 I CB -0.704 37.469 38.000 0.287 0.000 1.057 164 I HN 0.074 nan 8.210 nan 0.000 0.413 165 A N 0.234 123.252 122.820 0.330 0.000 2.235 165 A HA 0.272 4.591 4.320 -0.001 0.000 0.208 165 A C 1.843 179.543 177.584 0.193 0.000 1.172 165 A CA 0.822 53.023 52.037 0.273 0.000 0.786 165 A CB -0.711 18.666 19.000 0.628 0.000 0.804 165 A HN 0.619 nan 8.150 nan 0.000 0.479 166 G N -2.690 106.210 108.800 0.167 0.000 2.157 166 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.248 166 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.248 166 G C -0.178 174.703 174.900 -0.032 0.000 0.979 166 G CA 0.134 45.249 45.100 0.024 0.000 0.650 166 G HN 0.441 nan 8.290 nan 0.000 0.529 167 W N 0.915 122.205 121.300 -0.017 0.000 2.316 167 W HA 0.633 5.293 4.660 -0.001 0.000 0.321 167 W C 1.136 177.596 176.519 -0.098 0.000 1.203 167 W CA 0.221 57.534 57.345 -0.054 0.000 1.214 167 W CB 0.637 30.051 29.460 -0.076 0.000 1.169 167 W HN 0.372 nan 8.180 nan 0.000 0.561 168 G N 1.305 110.172 108.800 0.111 0.000 2.489 168 G HA2 0.138 4.097 3.960 -0.001 0.000 0.271 168 G HA3 0.138 4.097 3.960 -0.001 0.000 0.271 168 G C 0.526 175.359 174.900 -0.113 0.000 1.427 168 G CA -0.435 44.704 45.100 0.065 0.000 1.057 168 G HN 0.604 nan 8.290 nan 0.000 0.532 169 L N -0.488 120.771 121.223 0.061 0.000 2.042 169 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 169 L C 2.243 179.120 176.870 0.012 0.000 1.076 169 L CA 2.459 57.345 54.840 0.075 0.000 0.749 169 L CB -0.603 41.621 42.059 0.276 0.000 0.893 169 L HN 0.452 nan 8.230 nan 0.000 0.432 170 D N -0.415 120.010 120.400 0.041 0.000 2.116 170 D HA -0.246 4.394 4.640 -0.001 0.000 0.193 170 D C 2.102 178.402 176.300 0.000 0.000 0.998 170 D CA 1.590 55.615 54.000 0.041 0.000 0.836 170 D CB -0.076 40.756 40.800 0.054 0.000 0.951 170 D HN 0.474 nan 8.370 nan 0.000 0.449 171 E N 0.665 120.850 120.200 -0.024 0.000 2.072 171 E HA -0.068 4.281 4.350 -0.001 0.000 0.191 171 E C 1.891 178.375 176.600 -0.193 0.000 0.985 171 E CA 1.347 57.703 56.400 -0.072 0.000 0.801 171 E CB -0.318 29.390 29.700 0.014 0.000 0.750 171 E HN 0.172 nan 8.360 nan 0.000 0.452 172 A N 0.393 123.029 122.820 -0.306 0.000 1.902 172 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 172 A C 2.197 179.677 177.584 -0.174 0.000 1.181 172 A CA 1.541 53.331 52.037 -0.411 0.000 0.623 172 A CB -0.789 17.698 19.000 -0.855 0.000 0.818 172 A HN 0.386 nan 8.150 nan 0.000 0.443 173 L N -0.058 121.188 121.223 0.039 0.000 2.056 173 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 173 L C 2.305 179.238 176.870 0.104 0.000 1.078 173 L CA 2.597 57.576 54.840 0.232 0.000 0.749 173 L CB -0.531 41.666 42.059 0.229 0.000 0.901 173 L HN 0.453 nan 8.230 nan 0.000 0.433 174 K N -0.638 119.764 120.400 0.002 0.000 2.063 174 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 174 K C 2.291 178.800 176.600 -0.151 0.000 1.048 174 K CA 1.754 58.018 56.287 -0.039 0.000 0.928 174 K CB -0.087 32.383 32.500 -0.051 0.000 0.713 174 K HN 0.317 nan 8.250 nan 0.000 0.442 175 R N -0.238 120.084 120.500 -0.296 0.000 2.073 175 R HA -0.041 4.298 4.340 -0.001 0.000 0.229 175 R C 2.430 178.208 176.300 -0.871 0.000 1.120 175 R CA 1.109 56.795 56.100 -0.690 0.000 0.967 175 R CB -0.311 29.598 30.300 -0.652 0.000 0.862 175 R HN 0.241 nan 8.270 nan 0.000 0.436 176 A N 1.475 124.046 122.820 -0.414 0.000 1.908 176 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 176 A C 1.895 179.553 177.584 0.124 0.000 1.181 176 A CA 1.519 53.429 52.037 -0.211 0.000 0.627 176 A CB -0.348 18.504 19.000 -0.246 0.000 0.818 176 A HN 0.335 nan 8.150 nan 0.000 0.445 177 E N -0.305 120.032 120.200 0.229 0.000 2.072 177 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 177 E C 2.361 179.041 176.600 0.134 0.000 0.985 177 E CA 0.870 57.436 56.400 0.278 0.000 0.801 177 E CB -0.311 29.508 29.700 0.199 0.000 0.750 177 E HN 0.613 nan 8.360 nan 0.000 0.452 178 A N 1.034 123.861 122.820 0.012 0.000 1.908 178 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 178 A C 1.870 179.594 177.584 0.234 0.000 1.181 178 A CA 1.382 53.462 52.037 0.071 0.000 0.627 178 A CB -0.708 18.306 19.000 0.023 0.000 0.818 178 A HN 0.239 nan 8.150 nan 0.000 0.445 179 Y N -0.564 119.815 120.300 0.133 0.000 2.263 179 Y HA -0.054 4.495 4.550 -0.002 0.000 0.292 179 Y C 2.437 178.406 175.900 0.115 0.000 1.130 179 Y CA 1.196 59.367 58.100 0.118 0.000 1.179 179 Y CB -0.967 37.577 38.460 0.139 0.000 0.998 179 Y HN 0.358 nan 8.280 nan 0.000 0.532 180 R N 1.201 121.891 120.500 0.317 0.000 2.075 180 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 180 R C 1.613 178.015 176.300 0.170 0.000 1.126 180 R CA 1.544 57.804 56.100 0.266 0.000 0.963 180 R CB -0.636 29.896 30.300 0.388 0.000 0.858 180 R HN 0.184 nan 8.270 nan 0.000 0.435 181 N N 0.440 119.231 118.700 0.152 0.000 2.289 181 N HA -0.103 4.636 4.740 -0.001 0.000 0.184 181 N C 1.186 176.748 175.510 0.088 0.000 1.016 181 N CA 1.453 54.561 53.050 0.097 0.000 0.872 181 N CB -0.279 38.257 38.487 0.082 0.000 0.973 181 N HN 0.381 nan 8.380 nan 0.000 0.433 182 A N -0.377 122.511 122.820 0.113 0.000 2.206 182 A HA 0.379 4.698 4.320 -0.001 0.000 0.211 182 A C 1.527 179.144 177.584 0.054 0.000 1.158 182 A CA 1.068 53.154 52.037 0.081 0.000 0.761 182 A CB -0.157 18.898 19.000 0.092 0.000 0.801 182 A HN 0.343 nan 8.150 nan 0.000 0.473 183 G N -2.421 106.420 108.800 0.069 0.000 2.192 183 G HA2 0.191 4.150 3.960 -0.001 0.000 0.193 183 G HA3 0.191 4.150 3.960 -0.001 0.000 0.193 183 G C 0.398 175.329 174.900 0.053 0.000 0.999 183 G CA 0.003 45.134 45.100 0.051 0.000 0.659 183 G HN 1.482 nan 8.290 nan 0.000 0.503 184 A N 0.586 123.451 122.820 0.075 0.000 2.540 184 A HA 0.447 4.766 4.320 -0.001 0.000 0.239 184 A C 1.206 178.835 177.584 0.075 0.000 1.061 184 A CA 1.035 53.112 52.037 0.067 0.000 0.758 184 A CB 0.212 19.282 19.000 0.117 0.000 0.991 184 A HN 0.279 nan 8.150 nan 0.000 0.502 185 D N 0.743 121.167 120.400 0.040 0.000 2.317 185 D HA 0.253 4.892 4.640 -0.001 0.000 0.211 185 D C 0.650 176.983 176.300 0.054 0.000 0.966 185 D CA 1.712 55.733 54.000 0.035 0.000 0.876 185 D CB 0.209 41.007 40.800 -0.005 0.000 0.927 185 D HN 0.754 nan 8.370 nan 0.000 0.519 186 A N 0.154 123.011 122.820 0.062 0.000 2.597 186 A HA 0.490 4.810 4.320 -0.001 0.000 0.292 186 A C -1.712 175.912 177.584 0.067 0.000 1.057 186 A CA -0.635 51.445 52.037 0.072 0.000 0.674 186 A CB 1.291 20.302 19.000 0.018 0.000 1.278 186 A HN -0.067 nan 8.150 nan 0.000 0.416 187 I N 1.309 121.904 120.570 0.043 0.000 2.378 187 I HA 0.380 4.549 4.170 -0.001 0.000 0.291 187 I C -0.401 175.650 176.117 -0.110 0.000 0.992 187 I CA -0.422 60.859 61.300 -0.032 0.000 1.154 187 I CB 1.308 39.209 38.000 -0.165 0.000 1.315 187 I HN 0.665 nan 8.210 nan 0.000 0.448 188 L N 7.260 128.421 121.223 -0.102 0.000 2.259 188 L HA 0.393 4.732 4.340 -0.001 0.000 0.288 188 L C -0.363 176.404 176.870 -0.171 0.000 1.051 188 L CA -0.595 54.159 54.840 -0.144 0.000 0.824 188 L CB 0.778 42.761 42.059 -0.126 0.000 1.206 188 L HN 0.543 nan 8.230 nan 0.000 0.429 189 M N 5.002 124.464 119.600 -0.231 0.000 2.084 189 M HA 0.302 4.781 4.480 -0.001 0.000 0.351 189 M C -0.787 175.507 176.300 -0.009 0.000 1.240 189 M CA 0.051 55.193 55.300 -0.264 0.000 1.083 189 M CB 0.286 32.551 32.600 -0.557 0.000 1.593 189 M HN 0.461 nan 8.290 nan 0.000 0.463 190 H N 2.188 121.232 119.070 -0.043 0.000 2.525 190 H HA 0.831 5.387 4.556 -0.001 0.000 0.340 190 H C -1.279 174.119 175.328 0.116 0.000 1.168 190 H CA -0.755 55.320 56.048 0.045 0.000 1.247 190 H CB 1.416 31.210 29.762 0.054 0.000 1.568 190 H HN 0.697 nan 8.280 nan 0.000 0.536 191 S N 1.669 117.269 115.700 -0.167 0.000 2.537 191 S HA 0.326 4.795 4.470 -0.001 0.000 0.271 191 S C -0.557 173.922 174.600 -0.201 0.000 1.148 191 S CA -0.793 57.311 58.200 -0.160 0.000 0.868 191 S CB 0.858 63.928 63.200 -0.218 0.000 1.115 191 S HN 0.737 nan 8.310 nan 0.000 0.461 192 K N 1.616 121.953 120.400 -0.105 0.000 2.414 192 K HA 0.246 4.565 4.320 -0.001 0.000 0.204 192 K C 0.013 176.652 176.600 0.066 0.000 1.026 192 K CA -0.205 56.073 56.287 -0.015 0.000 1.108 192 K CB 0.473 32.961 32.500 -0.019 0.000 0.855 192 K HN 0.417 nan 8.250 nan 0.000 0.517 193 K N 0.314 120.739 120.400 0.043 0.000 2.180 193 K HA 0.140 4.459 4.320 -0.001 0.000 0.251 193 K C 0.997 177.673 176.600 0.127 0.000 1.014 193 K CA -0.085 56.223 56.287 0.036 0.000 0.913 193 K CB 0.833 33.300 32.500 -0.054 0.000 1.008 193 K HN 0.006 nan 8.250 nan 0.000 0.490 194 A N 1.566 124.440 122.820 0.090 0.000 2.167 194 A HA -0.058 4.261 4.320 -0.001 0.000 0.214 194 A C 0.106 177.761 177.584 0.118 0.000 1.151 194 A CA 1.052 53.154 52.037 0.110 0.000 0.735 194 A CB -0.548 18.480 19.000 0.046 0.000 0.802 194 A HN 0.847 nan 8.150 nan 0.000 0.467 195 D N -2.634 117.802 120.400 0.060 0.000 2.423 195 D HA 0.453 5.092 4.640 -0.001 0.000 0.235 195 D C -2.544 173.681 176.300 -0.125 0.000 1.011 195 D CA -1.952 52.062 54.000 0.022 0.000 0.963 195 D CB 1.362 42.151 40.800 -0.019 0.000 1.349 195 D HN -0.120 nan 8.370 nan 0.000 0.508 196 P HA -0.005 nan 4.420 nan 0.000 0.253 196 P C 0.703 177.857 177.300 -0.243 0.000 1.459 196 P CA -0.002 62.882 63.100 -0.360 0.000 0.908 196 P CB 0.052 31.760 31.700 0.013 0.000 1.470 197 S N -0.262 115.326 115.700 -0.187 0.000 2.387 197 S HA -0.201 4.268 4.470 -0.001 0.000 0.230 197 S C 1.521 175.975 174.600 -0.244 0.000 1.035 197 S CA 1.380 59.491 58.200 -0.148 0.000 1.014 197 S CB -1.032 62.105 63.200 -0.105 0.000 0.836 197 S HN 0.083 nan 8.310 nan 0.000 0.466 198 D N 1.796 121.936 120.400 -0.433 0.000 2.117 198 D HA -0.006 4.633 4.640 -0.001 0.000 0.198 198 D C 2.046 177.990 176.300 -0.594 0.000 0.982 198 D CA 0.940 54.446 54.000 -0.822 0.000 0.828 198 D CB -0.289 39.700 40.800 -1.351 0.000 0.967 198 D HN 0.354 nan 8.370 nan 0.000 0.464 199 I N 1.388 121.716 120.570 -0.403 0.000 2.226 199 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 199 I C 2.151 178.256 176.117 -0.020 0.000 1.100 199 I CA 1.048 62.255 61.300 -0.156 0.000 1.374 199 I CB -1.135 36.765 38.000 -0.167 0.000 1.057 199 I HN 0.087 nan 8.210 nan 0.000 0.413 200 E N 1.188 121.351 120.200 -0.062 0.000 2.077 200 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 200 E C 2.372 178.983 176.600 0.018 0.000 0.989 200 E CA 1.444 57.835 56.400 -0.014 0.000 0.800 200 E CB -0.183 29.520 29.700 0.005 0.000 0.746 200 E HN 0.495 nan 8.360 nan 0.000 0.452 201 A N 0.999 123.828 122.820 0.015 0.000 1.902 201 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 201 A C 2.002 179.679 177.584 0.155 0.000 1.181 201 A CA 1.206 53.289 52.037 0.078 0.000 0.623 201 A CB -0.697 18.358 19.000 0.092 0.000 0.818 201 A HN 0.343 nan 8.150 nan 0.000 0.443 202 F N 0.151 120.149 119.950 0.080 0.000 2.113 202 F HA -0.158 4.369 4.527 -0.001 0.000 0.297 202 F C 2.185 178.049 175.800 0.106 0.000 1.103 202 F CA 1.852 59.931 58.000 0.132 0.000 1.248 202 F CB -0.224 38.858 39.000 0.136 0.000 0.999 202 F HN 0.083 nan 8.300 nan 0.000 0.475 203 M N 0.611 120.168 119.600 -0.071 0.000 2.202 203 M HA -0.204 4.276 4.480 -0.001 0.000 0.262 203 M C 2.227 178.483 176.300 -0.072 0.000 1.063 203 M CA 1.546 56.782 55.300 -0.106 0.000 1.097 203 M CB -1.398 31.216 32.600 0.023 0.000 1.382 203 M HN 0.251 nan 8.290 nan 0.000 0.413 204 K N 0.219 120.595 120.400 -0.040 0.000 2.057 204 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 204 K C 1.890 178.471 176.600 -0.031 0.000 1.050 204 K CA 1.448 57.724 56.287 -0.019 0.000 0.935 204 K CB 0.030 32.534 32.500 0.006 0.000 0.715 204 K HN 0.225 nan 8.250 nan 0.000 0.439 205 A N 0.716 123.510 122.820 -0.045 0.000 2.067 205 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 205 A C 1.880 179.445 177.584 -0.032 0.000 1.156 205 A CA 0.559 52.582 52.037 -0.023 0.000 0.683 205 A CB -0.901 18.117 19.000 0.030 0.000 0.808 205 A HN 0.729 nan 8.150 nan 0.000 0.455 206 W N 0.368 121.399 121.300 -0.447 0.000 2.425 206 W HA -0.131 4.529 4.660 -0.000 0.000 0.277 206 W C 0.340 176.717 176.519 -0.236 0.000 1.231 206 W CA 0.988 58.045 57.345 -0.479 0.000 1.248 206 W CB -0.032 28.902 29.460 -0.877 0.000 1.117 206 W HN 0.489 nan 8.180 nan 0.000 0.568 207 N N 1.761 120.388 118.700 -0.121 0.000 2.721 207 N HA -0.312 4.427 4.740 -0.001 0.000 0.249 207 N C -0.212 175.106 175.510 -0.320 0.000 1.072 207 N CA 1.734 54.672 53.050 -0.187 0.000 0.710 207 N CB -2.021 36.360 38.487 -0.177 0.000 0.993 207 N HN 0.435 nan 8.380 nan 0.000 0.547 208 N N -0.129 118.372 118.700 -0.333 0.000 2.688 208 N HA -0.231 4.509 4.740 -0.001 0.000 0.258 208 N C 0.474 175.645 175.510 -0.565 0.000 1.016 208 N CA 1.400 54.254 53.050 -0.327 0.000 0.747 208 N CB -0.800 37.620 38.487 -0.111 0.000 0.895 208 N HN 0.632 nan 8.380 nan 0.000 0.543 209 Q N -0.679 118.349 119.800 -1.286 0.000 2.444 209 Q HA 0.257 4.596 4.340 -0.001 0.000 0.206 209 Q C 0.995 176.711 176.000 -0.473 0.000 0.948 209 Q CA 0.636 55.834 55.803 -1.009 0.000 0.946 209 Q CB 0.467 28.298 28.738 -1.513 0.000 1.027 209 Q HN 0.626 nan 8.270 nan 0.000 0.513 210 G N 0.503 109.250 108.800 -0.088 0.000 2.325 210 G HA2 0.174 4.133 3.960 -0.001 0.000 0.297 210 G HA3 0.174 4.133 3.960 -0.001 0.000 0.297 210 G C -3.233 171.927 174.900 0.433 0.000 1.448 210 G CA -1.216 44.037 45.100 0.255 0.000 0.838 210 G HN -0.262 nan 8.290 nan 0.000 0.579 211 P HA 0.397 nan 4.420 nan 0.000 0.268 211 P C -0.378 177.030 177.300 0.180 0.000 1.204 211 P CA -0.186 63.021 63.100 0.179 0.000 0.768 211 P CB 1.242 32.993 31.700 0.086 0.000 0.842 212 V N 4.523 124.504 119.914 0.112 0.000 2.540 212 V HA 0.334 4.453 4.120 -0.001 0.000 0.302 212 V C 0.105 176.156 176.094 -0.071 0.000 1.035 212 V CA -0.624 61.686 62.300 0.017 0.000 0.873 212 V CB 2.191 34.041 31.823 0.046 0.000 0.992 212 V HN 0.210 nan 8.190 nan 0.000 0.428 213 V N 6.090 125.927 119.914 -0.127 0.000 2.581 213 V HA 0.643 4.762 4.120 -0.001 0.000 0.303 213 V C -0.154 175.796 176.094 -0.241 0.000 1.041 213 V CA -0.493 61.683 62.300 -0.206 0.000 0.907 213 V CB 1.783 33.483 31.823 -0.206 0.000 0.994 213 V HN 0.843 nan 8.190 nan 0.000 0.442 214 I N 1.213 121.590 120.570 -0.321 0.000 3.042 214 I HA 0.825 4.994 4.170 -0.001 0.000 0.310 214 I C -1.190 174.698 176.117 -0.381 0.000 1.117 214 I CA -1.077 60.053 61.300 -0.284 0.000 1.003 214 I CB 2.585 40.421 38.000 -0.272 0.000 1.228 214 I HN 0.236 nan 8.210 nan 0.000 0.443 215 V N 3.904 123.667 119.914 -0.250 0.000 2.327 215 V HA 0.341 4.460 4.120 -0.001 0.000 0.272 215 V C -1.881 174.077 176.094 -0.227 0.000 1.019 215 V CA -0.827 61.304 62.300 -0.281 0.000 0.814 215 V CB 1.300 32.931 31.823 -0.321 0.000 1.040 215 V HN 0.710 nan 8.190 nan 0.000 0.440 216 P HA 0.042 nan 4.420 nan 0.000 0.258 216 P C 1.194 178.236 177.300 -0.429 0.000 1.403 216 P CA 0.163 62.700 63.100 -0.939 0.000 0.826 216 P CB 0.149 31.570 31.700 -0.466 0.000 1.414 217 T N 0.487 114.988 114.554 -0.089 0.000 2.653 217 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 217 T C 1.705 176.517 174.700 0.188 0.000 1.035 217 T CA 1.461 63.641 62.100 0.133 0.000 1.154 217 T CB -0.217 68.739 68.868 0.147 0.000 0.862 217 T HN 0.208 nan 8.240 nan 0.000 0.441 218 K N 1.055 121.527 120.400 0.120 0.000 2.243 218 K HA 0.044 4.364 4.320 -0.001 0.000 0.201 218 K C 1.083 177.857 176.600 0.289 0.000 1.051 218 K CA 0.647 57.076 56.287 0.237 0.000 0.970 218 K CB -0.105 32.519 32.500 0.207 0.000 0.755 218 K HN 0.730 nan 8.250 nan 0.000 0.465 219 Y N -0.932 119.497 120.300 0.215 0.000 2.781 219 Y HA 0.197 4.746 4.550 -0.002 0.000 0.326 219 Y C 1.043 177.052 175.900 0.182 0.000 1.019 219 Y CA -1.629 56.551 58.100 0.134 0.000 1.372 219 Y CB -1.306 37.237 38.460 0.137 0.000 1.260 219 Y HN 0.015 nan 8.280 nan 0.000 0.546 220 Y N -0.285 120.089 120.300 0.124 0.000 2.569 220 Y HA 0.082 4.631 4.550 -0.002 0.000 0.293 220 Y C 1.279 177.271 175.900 0.153 0.000 1.144 220 Y CA 0.454 58.639 58.100 0.141 0.000 1.321 220 Y CB -0.157 38.365 38.460 0.103 0.000 0.982 220 Y HN 0.086 nan 8.280 nan 0.000 0.558 221 K N 0.575 120.757 120.400 -0.363 0.000 2.487 221 K HA 0.077 4.396 4.320 -0.001 0.000 0.192 221 K C 0.144 176.718 176.600 -0.043 0.000 1.027 221 K CA 0.357 56.508 56.287 -0.227 0.000 1.054 221 K CB -0.030 32.269 32.500 -0.335 0.000 0.824 221 K HN 0.214 nan 8.250 nan 0.000 0.510 222 T N 3.604 118.195 114.554 0.062 0.000 2.888 222 T HA 0.101 4.450 4.350 -0.001 0.000 0.301 222 T C -2.379 172.282 174.700 -0.066 0.000 1.001 222 T CA -1.083 61.030 62.100 0.022 0.000 1.147 222 T CB 0.794 69.754 68.868 0.153 0.000 0.931 222 T HN -0.047 nan 8.240 nan 0.000 0.541 223 P HA 0.163 nan 4.420 nan 0.000 0.268 223 P C 0.917 178.101 177.300 -0.193 0.000 1.204 223 P CA -0.157 62.889 63.100 -0.090 0.000 0.768 223 P CB 0.438 32.088 31.700 -0.083 0.000 0.842 224 T N 0.281 114.823 114.554 -0.020 0.000 2.833 224 T HA -0.136 4.213 4.350 -0.001 0.000 0.269 224 T C 1.120 175.855 174.700 0.058 0.000 1.054 224 T CA 1.337 63.490 62.100 0.088 0.000 1.135 224 T CB -0.520 68.591 68.868 0.405 0.000 0.869 224 T HN 0.451 nan 8.240 nan 0.000 0.466 225 D N 0.215 120.648 120.400 0.054 0.000 2.263 225 D HA -0.095 4.545 4.640 -0.001 0.000 0.208 225 D C 1.700 178.036 176.300 0.061 0.000 0.971 225 D CA 0.752 54.798 54.000 0.076 0.000 0.867 225 D CB -0.343 40.493 40.800 0.061 0.000 0.929 225 D HN 0.577 nan 8.370 nan 0.000 0.492 226 H N -0.934 118.028 119.070 -0.180 0.000 2.387 226 H HA -0.132 4.423 4.556 -0.001 0.000 0.299 226 H C 1.586 176.870 175.328 -0.073 0.000 1.090 226 H CA 0.810 56.749 56.048 -0.182 0.000 1.332 226 H CB 0.094 29.671 29.762 -0.308 0.000 1.386 226 H HN 0.077 nan 8.280 nan 0.000 0.516 227 F N 0.788 120.780 119.950 0.069 0.000 2.234 227 F HA -0.049 4.477 4.527 -0.002 0.000 0.299 227 F C 2.668 178.453 175.800 -0.025 0.000 1.087 227 F CA 0.675 58.665 58.000 -0.017 0.000 1.340 227 F CB -0.590 38.428 39.000 0.031 0.000 1.031 227 F HN 0.049 nan 8.300 nan 0.000 0.500 228 R N 0.297 120.904 120.500 0.177 0.000 2.081 228 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 228 R C 1.756 178.097 176.300 0.067 0.000 1.131 228 R CA 1.570 57.735 56.100 0.108 0.000 0.960 228 R CB -0.551 29.814 30.300 0.109 0.000 0.856 228 R HN 0.210 nan 8.270 nan 0.000 0.436 229 D N 0.484 120.916 120.400 0.054 0.000 2.144 229 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 229 D C 1.771 178.074 176.300 0.006 0.000 0.984 229 D CA 1.283 55.305 54.000 0.036 0.000 0.834 229 D CB -0.059 40.781 40.800 0.065 0.000 0.955 229 D HN 0.223 nan 8.370 nan 0.000 0.465 230 M N -0.786 118.796 119.600 -0.029 0.000 2.557 230 M HA 0.056 4.535 4.480 -0.001 0.000 0.259 230 M C 1.115 177.430 176.300 0.025 0.000 1.086 230 M CA 0.877 56.161 55.300 -0.026 0.000 1.096 230 M CB 0.322 32.889 32.600 -0.054 0.000 1.424 230 M HN 0.134 nan 8.290 nan 0.000 0.488 231 G N 0.831 109.654 108.800 0.038 0.000 2.137 231 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.237 231 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.237 231 G C 0.035 174.963 174.900 0.047 0.000 1.002 231 G CA -0.205 44.920 45.100 0.043 0.000 0.702 231 G HN 0.298 nan 8.290 nan 0.000 0.515 232 V N 0.723 120.660 119.914 0.039 0.000 2.763 232 V HA 0.353 4.472 4.120 -0.001 0.000 0.306 232 V C 1.767 177.831 176.094 -0.049 0.000 1.059 232 V CA 1.273 63.569 62.300 -0.007 0.000 1.138 232 V CB 1.523 33.316 31.823 -0.050 0.000 0.940 232 V HN 0.572 nan 8.190 nan 0.000 0.489 233 S N 4.095 119.755 115.700 -0.067 0.000 2.388 233 S HA 0.185 4.654 4.470 -0.001 0.000 0.223 233 S C 0.506 174.993 174.600 -0.187 0.000 1.034 233 S CA 0.584 58.731 58.200 -0.089 0.000 0.963 233 S CB 0.020 63.195 63.200 -0.042 0.000 0.827 233 S HN 0.688 nan 8.310 nan 0.000 0.481 234 M N 1.187 120.637 119.600 -0.251 0.000 2.421 234 M HA 0.503 4.983 4.480 -0.001 0.000 0.287 234 M C -2.292 173.722 176.300 -0.476 0.000 1.183 234 M CA -0.565 54.516 55.300 -0.365 0.000 0.916 234 M CB 2.152 34.593 32.600 -0.265 0.000 1.701 234 M HN -0.066 nan 8.290 nan 0.000 0.470 235 V N 5.075 124.596 119.914 -0.655 0.000 2.513 235 V HA 0.545 4.664 4.120 -0.001 0.000 0.299 235 V C -0.472 175.147 176.094 -0.792 0.000 1.035 235 V CA -0.529 61.315 62.300 -0.761 0.000 0.889 235 V CB 1.945 33.239 31.823 -0.881 0.000 0.988 235 V HN 0.738 nan 8.190 nan 0.000 0.440 236 I N 3.912 124.018 120.570 -0.773 0.000 2.339 236 I HA 0.332 4.501 4.170 -0.001 0.000 0.290 236 I C -0.826 174.960 176.117 -0.553 0.000 0.994 236 I CA -0.240 60.622 61.300 -0.730 0.000 1.191 236 I CB 1.420 38.826 38.000 -0.989 0.000 1.343 236 I HN 0.636 nan 8.210 nan 0.000 0.458 237 W N 5.695 126.892 121.300 -0.171 0.000 2.367 237 W HA 0.432 5.091 4.660 -0.001 0.000 0.329 237 W C 1.055 177.589 176.519 0.025 0.000 1.066 237 W CA -0.722 56.593 57.345 -0.050 0.000 1.435 237 W CB 1.079 30.483 29.460 -0.093 0.000 1.296 237 W HN 0.615 nan 8.180 nan 0.000 0.401 238 A N 3.013 125.978 122.820 0.242 0.000 2.016 238 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 238 A C 1.301 179.055 177.584 0.284 0.000 1.162 238 A CA 1.647 53.770 52.037 0.143 0.000 0.662 238 A CB -0.190 18.820 19.000 0.017 0.000 0.812 238 A HN 0.699 nan 8.150 nan 0.000 0.450 239 N N -2.789 115.960 118.700 0.081 0.000 2.228 239 N HA 0.074 4.814 4.740 -0.001 0.000 0.237 239 N C 0.103 175.503 175.510 -0.184 0.000 1.382 239 N CA 0.047 53.078 53.050 -0.032 0.000 0.787 239 N CB -1.024 37.412 38.487 -0.085 0.000 1.320 239 N HN 0.359 nan 8.380 nan 0.000 0.507 240 H N -0.270 118.846 119.070 0.076 0.000 2.470 240 H HA 0.243 4.798 4.556 -0.002 0.000 0.289 240 H C 1.299 176.649 175.328 0.037 0.000 1.033 240 H CA 0.913 56.975 56.048 0.024 0.000 1.331 240 H CB 0.129 29.878 29.762 -0.021 0.000 1.414 240 H HN 0.215 nan 8.280 nan 0.000 0.545 241 N N 0.330 119.136 118.700 0.177 0.000 2.216 241 N HA -0.096 4.644 4.740 -0.001 0.000 0.183 241 N C 1.887 177.498 175.510 0.168 0.000 1.017 241 N CA 0.524 53.685 53.050 0.187 0.000 0.861 241 N CB -0.232 38.388 38.487 0.221 0.000 0.986 241 N HN 0.240 nan 8.380 nan 0.000 0.428 242 L N 1.706 122.969 121.223 0.068 0.000 2.017 242 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 242 L C 2.120 178.913 176.870 -0.129 0.000 1.073 242 L CA 1.577 56.277 54.840 -0.233 0.000 0.745 242 L CB -0.327 41.570 42.059 -0.270 0.000 0.894 242 L HN -0.016 nan 8.230 nan 0.000 0.432 243 R N -0.617 119.835 120.500 -0.080 0.000 2.096 243 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 243 R C 2.258 178.538 176.300 -0.033 0.000 1.127 243 R CA 1.211 57.269 56.100 -0.070 0.000 0.968 243 R CB -0.604 29.638 30.300 -0.096 0.000 0.861 243 R HN 0.535 nan 8.270 nan 0.000 0.440 244 A N 0.131 122.951 122.820 0.001 0.000 1.898 244 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 244 A C 2.162 179.754 177.584 0.013 0.000 1.181 244 A CA 1.679 53.725 52.037 0.016 0.000 0.620 244 A CB -0.605 18.419 19.000 0.040 0.000 0.819 244 A HN 0.295 nan 8.150 nan 0.000 0.442 245 S N -0.531 115.182 115.700 0.021 0.000 2.356 245 S HA -0.135 4.334 4.470 -0.001 0.000 0.223 245 S C 1.929 176.524 174.600 -0.008 0.000 1.032 245 S CA 1.713 59.928 58.200 0.024 0.000 1.005 245 S CB -0.495 62.734 63.200 0.049 0.000 0.867 245 S HN 0.287 nan 8.310 nan 0.000 0.449 246 V N 1.441 121.332 119.914 -0.038 0.000 2.343 246 V HA -0.128 3.991 4.120 -0.001 0.000 0.247 246 V C 2.676 178.755 176.094 -0.024 0.000 1.051 246 V CA 2.161 64.438 62.300 -0.039 0.000 1.036 246 V CB -1.046 30.743 31.823 -0.057 0.000 0.654 246 V HN 0.488 nan 8.190 nan 0.000 0.451 247 S N 0.227 115.915 115.700 -0.020 0.000 2.359 247 S HA -0.210 4.259 4.470 -0.001 0.000 0.224 247 S C 2.224 176.820 174.600 -0.006 0.000 1.035 247 S CA 1.545 59.737 58.200 -0.013 0.000 1.018 247 S CB -0.546 62.647 63.200 -0.011 0.000 0.876 247 S HN 0.665 nan 8.310 nan 0.000 0.448 248 A N 1.304 124.123 122.820 -0.001 0.000 1.902 248 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 248 A C 2.094 179.680 177.584 0.003 0.000 1.181 248 A CA 1.255 53.294 52.037 0.003 0.000 0.623 248 A CB -0.712 18.294 19.000 0.009 0.000 0.818 248 A HN 0.485 nan 8.150 nan 0.000 0.443 249 I N -0.625 119.946 120.570 0.002 0.000 2.252 249 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 249 I C 2.816 178.931 176.117 -0.003 0.000 1.102 249 I CA 1.472 62.773 61.300 0.001 0.000 1.385 249 I CB -0.465 37.535 38.000 -0.000 0.000 1.064 249 I HN 0.430 nan 8.210 nan 0.000 0.414 250 Q N 0.307 120.101 119.800 -0.009 0.000 2.050 250 Q HA -0.275 4.065 4.340 -0.001 0.000 0.202 250 Q C 2.298 178.294 176.000 -0.006 0.000 0.980 250 Q CA 1.621 57.416 55.803 -0.013 0.000 0.840 250 Q CB -0.165 28.561 28.738 -0.019 0.000 0.898 250 Q HN 0.576 nan 8.270 nan 0.000 0.424 251 Q N -0.518 119.282 119.800 -0.001 0.000 2.079 251 Q HA -0.118 4.222 4.340 -0.001 0.000 0.200 251 Q C 2.111 178.119 176.000 0.013 0.000 0.974 251 Q CA 1.650 57.456 55.803 0.005 0.000 0.840 251 Q CB 0.055 28.795 28.738 0.004 0.000 0.898 251 Q HN 0.335 nan 8.270 nan 0.000 0.430 252 T N 0.180 114.741 114.554 0.012 0.000 2.737 252 T HA -0.121 4.228 4.350 -0.001 0.000 0.265 252 T C 1.927 176.644 174.700 0.028 0.000 1.038 252 T CA 1.666 63.776 62.100 0.017 0.000 1.144 252 T CB -0.371 68.504 68.868 0.012 0.000 0.866 252 T HN 0.304 nan 8.240 nan 0.000 0.434 253 T N 1.588 116.157 114.554 0.025 0.000 2.746 253 T HA -0.079 4.270 4.350 -0.001 0.000 0.267 253 T C 1.972 176.712 174.700 0.067 0.000 1.039 253 T CA 1.241 63.364 62.100 0.038 0.000 1.142 253 T CB -0.152 68.724 68.868 0.013 0.000 0.866 253 T HN 0.394 nan 8.240 nan 0.000 0.444 254 K N 0.590 121.016 120.400 0.044 0.000 2.057 254 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 254 K C 2.475 179.139 176.600 0.107 0.000 1.050 254 K CA 1.303 57.631 56.287 0.068 0.000 0.935 254 K CB -0.094 32.422 32.500 0.027 0.000 0.715 254 K HN 0.116 nan 8.250 nan 0.000 0.439 255 Q N 1.063 120.902 119.800 0.066 0.000 2.096 255 Q HA -0.100 4.239 4.340 -0.001 0.000 0.204 255 Q C 1.790 177.825 176.000 0.057 0.000 0.982 255 Q CA 1.826 57.661 55.803 0.053 0.000 0.850 255 Q CB -0.084 28.672 28.738 0.031 0.000 0.901 255 Q HN 0.458 nan 8.270 nan 0.000 0.422 256 I N -0.799 119.811 120.570 0.065 0.000 2.353 256 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 256 I C 1.847 178.004 176.117 0.066 0.000 1.119 256 I CA 0.855 62.187 61.300 0.052 0.000 1.417 256 I CB -0.326 37.703 38.000 0.049 0.000 1.078 256 I HN 0.257 nan 8.210 nan 0.000 0.421 257 Y N 2.140 122.439 120.300 -0.002 0.000 2.145 257 Y HA -0.310 4.239 4.550 -0.001 0.000 0.286 257 Y C 2.168 178.067 175.900 -0.001 0.000 1.145 257 Y CA 1.892 59.992 58.100 -0.001 0.000 1.148 257 Y CB -0.192 38.267 38.460 -0.001 0.000 0.981 257 Y HN 0.178 nan 8.280 nan 0.000 0.507 258 D N -0.231 120.228 120.400 0.098 0.000 2.123 258 D HA -0.137 4.502 4.640 -0.001 0.000 0.200 258 D C 1.595 177.867 176.300 -0.046 0.000 0.976 258 D CA 1.575 55.586 54.000 0.017 0.000 0.831 258 D CB -0.305 40.546 40.800 0.085 0.000 0.974 258 D HN 0.427 nan 8.370 nan 0.000 0.469 259 D N 0.356 120.743 120.400 -0.022 0.000 2.249 259 D HA -0.041 4.598 4.640 -0.001 0.000 0.205 259 D C 0.488 176.758 176.300 -0.049 0.000 0.962 259 D CA 0.252 54.235 54.000 -0.028 0.000 0.860 259 D CB 0.000 40.795 40.800 -0.009 0.000 0.955 259 D HN 0.209 nan 8.370 nan 0.000 0.505 260 Q N -0.391 119.368 119.800 -0.067 0.000 2.453 260 Q HA -0.183 4.156 4.340 -0.001 0.000 0.294 260 Q C -0.429 175.547 176.000 -0.039 0.000 1.295 260 Q CA 0.668 56.428 55.803 -0.070 0.000 0.853 260 Q CB -1.849 26.834 28.738 -0.092 0.000 1.193 260 Q HN 0.177 nan 8.270 nan 0.000 0.461 261 S N -1.070 114.616 115.700 -0.024 0.000 2.567 261 S HA 0.600 5.069 4.470 -0.001 0.000 0.270 261 S C -0.128 174.468 174.600 -0.007 0.000 1.152 261 S CA -0.795 57.396 58.200 -0.015 0.000 0.835 261 S CB 1.336 64.527 63.200 -0.015 0.000 1.115 261 S HN 0.271 nan 8.310 nan 0.000 0.459 262 L N 2.951 124.171 121.223 -0.006 0.000 2.640 262 L HA 0.183 4.522 4.340 -0.001 0.000 0.230 262 L C 2.195 179.063 176.870 -0.005 0.000 1.123 262 L CA 0.392 55.230 54.840 -0.004 0.000 0.900 262 L CB 0.090 42.146 42.059 -0.005 0.000 1.146 262 L HN 0.703 nan 8.230 nan 0.000 0.484 263 V N -2.757 117.154 119.914 -0.006 0.000 2.469 263 V HA -0.202 3.917 4.120 -0.001 0.000 0.251 263 V C 1.581 177.672 176.094 -0.004 0.000 1.064 263 V CA 1.819 64.116 62.300 -0.006 0.000 1.066 263 V CB -0.644 31.175 31.823 -0.006 0.000 0.667 263 V HN 0.507 nan 8.190 nan 0.000 0.461 264 N N 0.485 119.184 118.700 -0.002 0.000 2.322 264 N HA 0.150 4.889 4.740 -0.001 0.000 0.194 264 N C 1.244 176.755 175.510 0.001 0.000 1.126 264 N CA 1.219 54.269 53.050 -0.000 0.000 0.845 264 N CB 1.292 39.781 38.487 0.002 0.000 0.976 264 N HN 0.741 nan 8.380 nan 0.000 0.475 265 V N -3.338 116.575 119.914 -0.001 0.000 3.431 265 V HA 0.251 4.371 4.120 -0.001 0.000 0.255 265 V C 1.900 177.990 176.094 -0.007 0.000 1.403 265 V CA 0.125 62.424 62.300 -0.001 0.000 1.101 265 V CB 0.271 32.096 31.823 0.002 0.000 0.891 265 V HN -0.194 nan 8.190 nan 0.000 0.446 266 E N 2.202 122.396 120.200 -0.009 0.000 2.130 266 E HA -0.246 4.103 4.350 -0.001 0.000 0.196 266 E C 1.533 178.123 176.600 -0.015 0.000 0.998 266 E CA 2.265 58.657 56.400 -0.014 0.000 0.806 266 E CB -0.326 29.366 29.700 -0.014 0.000 0.738 266 E HN 0.716 nan 8.360 nan 0.000 0.459 267 D N -0.799 119.595 120.400 -0.012 0.000 2.349 267 D HA 0.011 4.650 4.640 -0.001 0.000 0.215 267 D C 0.610 176.904 176.300 -0.010 0.000 1.016 267 D CA 0.427 54.420 54.000 -0.011 0.000 0.870 267 D CB 0.193 40.987 40.800 -0.009 0.000 0.917 267 D HN 0.250 nan 8.370 nan 0.000 0.524 268 K N 0.482 120.876 120.400 -0.009 0.000 2.373 268 K HA 0.253 4.572 4.320 -0.001 0.000 0.202 268 K C 0.788 177.383 176.600 -0.008 0.000 1.025 268 K CA 0.037 56.320 56.287 -0.007 0.000 1.115 268 K CB 1.096 33.594 32.500 -0.004 0.000 0.858 268 K HN 0.214 nan 8.250 nan 0.000 0.525 269 I N -2.541 118.021 120.570 -0.013 0.000 3.042 269 I HA 0.433 4.602 4.170 -0.001 0.000 0.310 269 I C 0.219 176.322 176.117 -0.023 0.000 1.117 269 I CA -1.618 59.672 61.300 -0.015 0.000 1.003 269 I CB 1.528 39.518 38.000 -0.016 0.000 1.228 269 I HN -0.267 nan 8.210 nan 0.000 0.443 270 V N 1.096 120.995 119.914 -0.026 0.000 3.051 270 V HA 0.382 4.502 4.120 -0.001 0.000 0.306 270 V C 0.772 176.831 176.094 -0.059 0.000 1.083 270 V CA -0.037 62.242 62.300 -0.036 0.000 1.104 270 V CB 0.887 32.691 31.823 -0.032 0.000 1.027 270 V HN 1.011 nan 8.190 nan 0.000 0.483 271 S N 2.130 117.789 115.700 -0.068 0.000 2.584 271 S HA 0.189 4.658 4.470 -0.001 0.000 0.270 271 S C 0.934 175.431 174.600 -0.172 0.000 1.346 271 S CA 0.177 58.317 58.200 -0.101 0.000 1.018 271 S CB 1.333 64.483 63.200 -0.084 0.000 0.899 271 S HN 1.468 nan 8.310 nan 0.000 0.542 272 V N 2.036 121.794 119.914 -0.260 0.000 2.626 272 V HA -0.123 3.996 4.120 -0.001 0.000 0.252 272 V C 2.318 178.000 176.094 -0.686 0.000 1.067 272 V CA 1.793 63.794 62.300 -0.498 0.000 1.081 272 V CB -0.947 30.515 31.823 -0.601 0.000 0.686 272 V HN 0.947 nan 8.190 nan 0.000 0.468 273 K N -0.134 120.036 120.400 -0.383 0.000 2.063 273 K HA -0.246 4.073 4.320 -0.001 0.000 0.208 273 K C 2.095 178.657 176.600 -0.064 0.000 1.048 273 K CA 1.832 58.022 56.287 -0.163 0.000 0.928 273 K CB -0.165 32.317 32.500 -0.029 0.000 0.713 273 K HN 0.505 nan 8.250 nan 0.000 0.442 274 E N 1.249 121.399 120.200 -0.083 0.000 2.110 274 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 274 E C 1.743 178.331 176.600 -0.020 0.000 0.988 274 E CA 0.972 57.354 56.400 -0.031 0.000 0.804 274 E CB 0.008 29.687 29.700 -0.035 0.000 0.745 274 E HN 0.103 nan 8.360 nan 0.000 0.458 275 I N 0.199 120.719 120.570 -0.082 0.000 2.202 275 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 275 I C 2.204 178.390 176.117 0.114 0.000 1.091 275 I CA 1.261 62.542 61.300 -0.031 0.000 1.368 275 I CB -1.302 36.635 38.000 -0.106 0.000 1.058 275 I HN 0.200 nan 8.210 nan 0.000 0.410 276 F N 0.894 120.842 119.950 -0.003 0.000 2.154 276 F HA -0.281 4.245 4.527 -0.002 0.000 0.301 276 F C 2.890 178.686 175.800 -0.006 0.000 1.087 276 F CA 0.918 58.914 58.000 -0.005 0.000 1.274 276 F CB -0.343 38.655 39.000 -0.004 0.000 1.009 276 F HN 0.081 nan 8.300 nan 0.000 0.485 277 R N 1.035 121.648 120.500 0.188 0.000 2.070 277 R HA -0.120 4.219 4.340 -0.001 0.000 0.233 277 R C 1.108 177.452 176.300 0.073 0.000 1.137 277 R CA 0.716 56.876 56.100 0.101 0.000 0.945 277 R CB -0.455 29.885 30.300 0.066 0.000 0.845 277 R HN 0.190 nan 8.270 nan 0.000 0.430 278 L N 0.000 121.262 121.223 0.066 0.000 2.949 278 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 278 L CA 0.000 54.866 54.840 0.043 0.000 0.813 278 L CB 0.000 42.078 42.059 0.031 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502