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 1tmh_1_C DATA FIRST_RESID 3 DATA SEQUENCE MRHPLVMGNW KLNGSRHMVH ELVSNLRKEL AGVAGCAVAI APPEMYIDMA DATA SEQUENCE KREAEGSHIM LGAQNVDLNL SGAFTGETSA AMLKDIGAQY IIIGHSERRT DATA SEQUENCE YHKESDELIA KKFAVLKEQG LTPVLCIGET EAENEAGKTE EVCARQIDAV DATA SEQUENCE LKTQGAAAFE GAVIAYEPVW AIGTGKSATP AQAQAVHKFI RDHIAKVDAN DATA SEQUENCE IAEQVIIQYG GSVNASNAAE LFAQHDVDGF LVGGASLKPX EFVDIINAAE DATA SEQUENCE AAKQA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.339 176.300 0.066 0.000 1.140 3 M CA 0.000 55.327 55.300 0.046 0.000 0.988 3 M CB 0.000 32.617 32.600 0.029 0.000 1.302 4 R N 0.462 121.007 120.500 0.075 0.000 2.428 4 R HA 0.460 4.799 4.340 -0.001 0.000 0.294 4 R C -1.104 175.291 176.300 0.158 0.000 1.000 4 R CA -0.735 55.426 56.100 0.102 0.000 0.960 4 R CB 0.974 31.323 30.300 0.081 0.000 1.076 4 R HN 0.326 nan 8.270 nan 0.000 0.475 5 H N 4.415 123.523 119.070 0.064 0.000 2.668 5 H HA 0.203 4.758 4.556 -0.001 0.000 0.303 5 H C -1.992 173.383 175.328 0.078 0.000 1.074 5 H CA -1.878 54.211 56.048 0.068 0.000 1.406 5 H CB 0.745 30.539 29.762 0.052 0.000 1.442 5 H HN 0.317 nan 8.280 nan 0.000 0.482 6 P HA 0.087 nan 4.420 nan 0.000 0.270 6 P C -1.069 176.108 177.300 -0.205 0.000 1.223 6 P CA -0.466 62.572 63.100 -0.103 0.000 0.785 6 P CB 1.305 32.978 31.700 -0.046 0.000 0.923 7 L N 2.333 123.494 121.223 -0.103 0.000 2.476 7 L HA 0.354 4.694 4.340 -0.001 0.000 0.269 7 L C -1.241 175.586 176.870 -0.072 0.000 0.965 7 L CA -0.676 54.100 54.840 -0.108 0.000 0.845 7 L CB 2.012 44.014 42.059 -0.095 0.000 1.259 7 L HN 0.046 nan 8.230 nan 0.000 0.403 8 V N 5.658 125.528 119.914 -0.074 0.000 2.370 8 V HA 0.562 4.681 4.120 -0.001 0.000 0.283 8 V C 0.015 176.151 176.094 0.069 0.000 1.023 8 V CA -0.363 61.950 62.300 0.022 0.000 0.857 8 V CB 1.339 33.109 31.823 -0.088 0.000 0.985 8 V HN 0.900 nan 8.190 nan 0.000 0.443 9 M N 4.464 124.146 119.600 0.137 0.000 2.311 9 M HA 0.802 5.282 4.480 -0.001 0.000 0.325 9 M C 0.053 176.502 176.300 0.248 0.000 1.061 9 M CA -0.110 55.268 55.300 0.130 0.000 0.957 9 M CB 1.791 34.386 32.600 -0.007 0.000 1.646 9 M HN 0.706 nan 8.290 nan 0.000 0.434 10 G N 2.841 111.768 108.800 0.213 0.000 2.335 10 G HA2 0.312 4.272 3.960 -0.001 0.000 0.314 10 G HA3 0.312 4.272 3.960 -0.001 0.000 0.314 10 G C -1.249 173.697 174.900 0.077 0.000 1.129 10 G CA -0.524 44.589 45.100 0.020 0.000 0.912 10 G HN 0.757 nan 8.290 nan 0.000 0.443 11 N N 2.340 121.094 118.700 0.091 0.000 2.485 11 N HA 0.144 4.884 4.740 -0.001 0.000 0.243 11 N C 0.458 176.063 175.510 0.159 0.000 0.987 11 N CA -1.110 51.991 53.050 0.085 0.000 0.940 11 N CB 0.586 39.111 38.487 0.065 0.000 1.122 11 N HN 0.487 nan 8.380 nan 0.000 0.509 12 W N 3.677 124.912 121.300 -0.109 0.000 2.595 12 W HA 0.161 4.820 4.660 -0.001 0.000 0.257 12 W C 1.042 177.514 176.519 -0.078 0.000 1.267 12 W CA -0.141 57.137 57.345 -0.111 0.000 1.300 12 W CB -0.494 28.906 29.460 -0.100 0.000 1.120 12 W HN 0.549 nan 8.180 nan 0.000 0.618 13 K N -1.472 119.007 120.400 0.132 0.000 1.888 13 K HA -0.298 4.022 4.320 -0.001 0.000 0.330 13 K C -0.350 176.308 176.600 0.096 0.000 1.719 13 K CA 0.940 57.259 56.287 0.054 0.000 0.669 13 K CB -1.647 30.865 32.500 0.020 0.000 0.941 13 K HN -0.188 nan 8.250 nan 0.000 0.795 14 L N 3.378 124.644 121.223 0.072 0.000 2.423 14 L HA 0.226 4.566 4.340 -0.001 0.000 0.249 14 L C -0.919 176.006 176.870 0.091 0.000 1.276 14 L CA 0.641 55.531 54.840 0.083 0.000 1.199 14 L CB -1.145 40.946 42.059 0.053 0.000 1.407 14 L HN 0.347 nan 8.230 nan 0.000 0.410 15 N N 2.424 121.210 118.700 0.142 0.000 2.452 15 N HA 0.759 5.498 4.740 -0.001 0.000 0.277 15 N C -0.680 174.953 175.510 0.204 0.000 1.078 15 N CA -0.403 52.706 53.050 0.099 0.000 0.947 15 N CB 2.353 40.841 38.487 0.003 0.000 1.655 15 N HN 0.354 nan 8.380 nan 0.000 0.490 16 G N 0.076 108.956 108.800 0.133 0.000 2.358 16 G HA2 0.464 4.423 3.960 -0.001 0.000 0.301 16 G HA3 0.464 4.423 3.960 -0.001 0.000 0.301 16 G C -1.585 173.240 174.900 -0.124 0.000 1.539 16 G CA -0.406 44.747 45.100 0.090 0.000 0.893 16 G HN 0.786 nan 8.290 nan 0.000 0.636 17 S N -0.630 114.800 115.700 -0.449 0.000 2.611 17 S HA 0.550 5.019 4.470 -0.001 0.000 0.268 17 S C 0.798 175.144 174.600 -0.424 0.000 1.156 17 S CA -0.608 57.411 58.200 -0.301 0.000 0.817 17 S CB 1.622 64.802 63.200 -0.033 0.000 1.122 17 S HN 0.791 nan 8.310 nan 0.000 0.466 18 R N -0.017 120.446 120.500 -0.061 0.000 2.117 18 R HA -0.131 4.209 4.340 -0.001 0.000 0.243 18 R C 2.130 178.480 176.300 0.084 0.000 1.143 18 R CA 2.033 58.166 56.100 0.055 0.000 0.968 18 R CB -0.617 29.770 30.300 0.145 0.000 0.863 18 R HN 0.788 nan 8.270 nan 0.000 0.444 19 H N 0.336 119.395 119.070 -0.018 0.000 2.307 19 H HA -0.058 4.497 4.556 -0.001 0.000 0.303 19 H C 2.208 177.544 175.328 0.014 0.000 1.073 19 H CA 1.583 57.638 56.048 0.012 0.000 1.338 19 H CB 0.079 29.837 29.762 -0.007 0.000 1.389 19 H HN 0.131 nan 8.280 nan 0.000 0.503 20 M N 0.725 120.258 119.600 -0.112 0.000 2.213 20 M HA -0.136 4.343 4.480 -0.001 0.000 0.263 20 M C 1.847 178.074 176.300 -0.122 0.000 1.062 20 M CA 1.232 56.395 55.300 -0.229 0.000 1.105 20 M CB 0.026 32.493 32.600 -0.223 0.000 1.385 20 M HN 0.142 nan 8.290 nan 0.000 0.417 21 V N 0.125 120.023 119.914 -0.027 0.000 2.307 21 V HA -0.292 3.828 4.120 -0.001 0.000 0.245 21 V C 2.636 178.772 176.094 0.069 0.000 1.045 21 V CA 2.216 64.579 62.300 0.105 0.000 1.024 21 V CB -1.257 30.566 31.823 0.001 0.000 0.651 21 V HN 0.631 nan 8.190 nan 0.000 0.449 22 H N 0.249 119.320 119.070 0.001 0.000 2.353 22 H HA -0.158 4.397 4.556 -0.001 0.000 0.300 22 H C 2.279 177.587 175.328 -0.033 0.000 1.090 22 H CA 2.180 58.235 56.048 0.012 0.000 1.327 22 H CB 0.209 29.999 29.762 0.047 0.000 1.383 22 H HN 0.542 nan 8.280 nan 0.000 0.508 23 E N 0.385 120.516 120.200 -0.115 0.000 2.006 23 E HA -0.114 4.236 4.350 -0.001 0.000 0.192 23 E C 2.770 179.264 176.600 -0.177 0.000 0.993 23 E CA 0.884 57.172 56.400 -0.187 0.000 0.808 23 E CB 0.031 29.559 29.700 -0.287 0.000 0.764 23 E HN 0.394 nan 8.360 nan 0.000 0.449 24 L N 0.776 121.903 121.223 -0.159 0.000 2.013 24 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 24 L C 2.563 179.413 176.870 -0.033 0.000 1.073 24 L CA 1.009 55.778 54.840 -0.118 0.000 0.753 24 L CB -0.531 41.411 42.059 -0.194 0.000 0.890 24 L HN 0.082 nan 8.230 nan 0.000 0.432 25 V N -0.354 119.563 119.914 0.004 0.000 2.379 25 V HA -0.215 3.904 4.120 -0.001 0.000 0.245 25 V C 2.636 178.699 176.094 -0.051 0.000 1.044 25 V CA 1.807 64.124 62.300 0.027 0.000 1.036 25 V CB -0.531 31.326 31.823 0.056 0.000 0.664 25 V HN 0.607 nan 8.190 nan 0.000 0.453 26 S N 0.705 116.308 115.700 -0.163 0.000 2.419 26 S HA -0.240 4.229 4.470 -0.001 0.000 0.233 26 S C 1.887 176.427 174.600 -0.100 0.000 1.016 26 S CA 1.618 59.711 58.200 -0.178 0.000 0.974 26 S CB -0.771 62.201 63.200 -0.379 0.000 0.786 26 S HN 0.721 nan 8.310 nan 0.000 0.492 27 N N 1.508 120.156 118.700 -0.086 0.000 2.109 27 N HA -0.076 4.664 4.740 -0.001 0.000 0.188 27 N C 1.701 177.202 175.510 -0.014 0.000 1.034 27 N CA 1.282 54.305 53.050 -0.045 0.000 0.846 27 N CB -0.388 38.071 38.487 -0.046 0.000 1.010 27 N HN 0.314 nan 8.380 nan 0.000 0.425 28 L N 2.221 123.451 121.223 0.012 0.000 2.043 28 L HA -0.106 4.233 4.340 -0.001 0.000 0.212 28 L C 2.745 179.631 176.870 0.026 0.000 1.075 28 L CA 1.334 56.203 54.840 0.049 0.000 0.752 28 L CB -0.968 41.158 42.059 0.111 0.000 0.891 28 L HN 0.261 nan 8.230 nan 0.000 0.432 29 R N -0.213 120.292 120.500 0.009 0.000 2.105 29 R HA -0.217 4.123 4.340 -0.001 0.000 0.239 29 R C 2.347 178.637 176.300 -0.016 0.000 1.135 29 R CA 1.803 57.900 56.100 -0.005 0.000 0.967 29 R CB -0.096 30.194 30.300 -0.016 0.000 0.861 29 R HN 0.384 nan 8.270 nan 0.000 0.442 30 K N -0.187 120.203 120.400 -0.017 0.000 2.128 30 K HA -0.059 4.260 4.320 -0.001 0.000 0.202 30 K C 1.482 178.073 176.600 -0.015 0.000 1.050 30 K CA 0.887 57.163 56.287 -0.018 0.000 0.966 30 K CB 0.206 32.695 32.500 -0.018 0.000 0.759 30 K HN 0.064 nan 8.250 nan 0.000 0.454 31 E N 0.983 121.177 120.200 -0.011 0.000 2.152 31 E HA -0.072 4.278 4.350 -0.001 0.000 0.192 31 E C 1.662 178.253 176.600 -0.015 0.000 0.983 31 E CA 0.772 57.165 56.400 -0.012 0.000 0.818 31 E CB 0.141 29.837 29.700 -0.007 0.000 0.758 31 E HN 0.381 nan 8.360 nan 0.000 0.467 32 L N 0.844 122.060 121.223 -0.011 0.000 2.685 32 L HA 0.258 4.597 4.340 -0.001 0.000 0.233 32 L C 0.662 177.522 176.870 -0.017 0.000 1.173 32 L CA -0.517 54.315 54.840 -0.014 0.000 0.961 32 L CB -0.001 42.058 42.059 -0.000 0.000 1.217 32 L HN -0.157 nan 8.230 nan 0.000 0.478 33 A N 0.343 123.148 122.820 -0.025 0.000 2.491 33 A HA 0.441 4.761 4.320 -0.001 0.000 0.261 33 A C 1.358 178.928 177.584 -0.024 0.000 1.101 33 A CA 0.843 52.858 52.037 -0.037 0.000 0.772 33 A CB -0.079 18.900 19.000 -0.035 0.000 1.043 33 A HN 0.600 nan 8.150 nan 0.000 0.501 34 G N 1.458 110.246 108.800 -0.020 0.000 2.232 34 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.226 34 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.226 34 G C 0.302 175.217 174.900 0.025 0.000 0.996 34 G CA -0.078 45.024 45.100 0.003 0.000 0.626 34 G HN 1.385 nan 8.290 nan 0.000 0.509 35 V N 1.349 121.277 119.914 0.024 0.000 2.599 35 V HA 0.442 4.561 4.120 -0.001 0.000 0.300 35 V C 1.340 177.483 176.094 0.082 0.000 1.034 35 V CA 1.601 63.921 62.300 0.032 0.000 1.115 35 V CB 1.191 33.018 31.823 0.007 0.000 0.934 35 V HN 1.178 nan 8.190 nan 0.000 0.485 36 A N 4.025 126.895 122.820 0.083 0.000 2.141 36 A HA 0.397 4.716 4.320 -0.001 0.000 0.196 36 A C 1.925 179.623 177.584 0.190 0.000 1.502 36 A CA 0.674 52.787 52.037 0.127 0.000 1.075 36 A CB -0.022 19.036 19.000 0.098 0.000 1.217 36 A HN 0.860 nan 8.150 nan 0.000 0.477 37 G N -1.154 107.720 108.800 0.123 0.000 2.712 37 G HA2 0.233 4.193 3.960 -0.001 0.000 0.212 37 G HA3 0.233 4.193 3.960 -0.001 0.000 0.212 37 G C 0.426 175.265 174.900 -0.102 0.000 1.142 37 G CA 1.057 46.232 45.100 0.125 0.000 0.789 37 G HN 0.514 nan 8.290 nan 0.000 0.535 38 C N -0.367 118.857 119.300 -0.127 0.000 2.779 38 C HA 0.848 5.308 4.460 -0.001 0.000 0.314 38 C C -0.216 174.677 174.990 -0.161 0.000 1.231 38 C CA -0.416 58.437 59.018 -0.275 0.000 1.652 38 C CB 1.237 28.845 27.740 -0.220 0.000 2.198 38 C HN 0.459 nan 8.230 nan 0.000 0.483 39 A N 3.015 125.730 122.820 -0.175 0.000 2.331 39 A HA 0.791 5.111 4.320 -0.001 0.000 0.320 39 A C -1.175 176.360 177.584 -0.081 0.000 1.138 39 A CA -0.310 51.708 52.037 -0.032 0.000 0.790 39 A CB 1.000 20.022 19.000 0.036 0.000 1.206 39 A HN 0.920 nan 8.150 nan 0.000 0.470 40 V N 1.029 120.922 119.914 -0.035 0.000 2.540 40 V HA 0.844 4.963 4.120 -0.001 0.000 0.302 40 V C 0.235 176.331 176.094 0.003 0.000 1.035 40 V CA -0.208 62.086 62.300 -0.009 0.000 0.873 40 V CB 1.306 33.146 31.823 0.029 0.000 0.992 40 V HN 1.393 nan 8.190 nan 0.000 0.428 41 A N 5.292 128.113 122.820 0.003 0.000 2.515 41 A HA 0.970 5.289 4.320 -0.001 0.000 0.298 41 A C -0.938 176.686 177.584 0.066 0.000 1.059 41 A CA -0.627 51.400 52.037 -0.016 0.000 0.698 41 A CB 1.796 20.643 19.000 -0.255 0.000 1.289 41 A HN 1.123 nan 8.150 nan 0.000 0.404 42 I N -1.228 119.357 120.570 0.025 0.000 2.569 42 I HA 0.875 5.045 4.170 -0.001 0.000 0.296 42 I C -0.120 175.872 176.117 -0.208 0.000 1.028 42 I CA -1.015 60.247 61.300 -0.064 0.000 1.082 42 I CB 2.422 40.408 38.000 -0.023 0.000 1.264 42 I HN 0.681 nan 8.210 nan 0.000 0.429 43 A N 6.083 128.715 122.820 -0.313 0.000 2.664 43 A HA 0.753 5.073 4.320 -0.001 0.000 0.338 43 A C -2.728 174.511 177.584 -0.575 0.000 1.280 43 A CA -1.590 50.259 52.037 -0.313 0.000 0.809 43 A CB -0.109 18.814 19.000 -0.128 0.000 1.114 43 A HN 0.583 nan 8.150 nan 0.000 0.479 44 P HA 0.352 nan 4.420 nan 0.000 0.274 44 P C -2.768 174.386 177.300 -0.244 0.000 1.246 44 P CA -1.515 61.039 63.100 -0.910 0.000 0.795 44 P CB -0.243 30.849 31.700 -1.013 0.000 1.006 45 P HA -0.057 nan 4.420 nan 0.000 0.264 45 P C 1.056 178.360 177.300 0.007 0.000 1.183 45 P CA 0.388 63.529 63.100 0.068 0.000 0.763 45 P CB 0.195 32.013 31.700 0.195 0.000 0.807 46 E N 3.881 124.042 120.200 -0.065 0.000 2.108 46 E HA -0.271 4.078 4.350 -0.001 0.000 0.203 46 E C 1.471 177.984 176.600 -0.144 0.000 1.022 46 E CA 1.640 57.983 56.400 -0.096 0.000 0.823 46 E CB -0.192 29.457 29.700 -0.086 0.000 0.744 46 E HN 0.395 nan 8.360 nan 0.000 0.456 47 M N -0.304 119.142 119.600 -0.257 0.000 2.629 47 M HA -0.126 4.353 4.480 -0.001 0.000 0.257 47 M C 0.291 176.348 176.300 -0.405 0.000 1.071 47 M CA 1.418 56.504 55.300 -0.357 0.000 1.077 47 M CB -0.779 31.542 32.600 -0.466 0.000 1.423 47 M HN 0.106 nan 8.290 nan 0.000 0.508 48 Y N -0.006 120.262 120.300 -0.054 0.000 2.458 48 Y HA 0.357 4.907 4.550 -0.001 0.000 0.256 48 Y C 1.972 177.811 175.900 -0.102 0.000 1.159 48 Y CA -0.540 57.524 58.100 -0.059 0.000 1.261 48 Y CB -0.590 37.838 38.460 -0.053 0.000 1.119 48 Y HN 0.137 nan 8.280 nan 0.000 0.524 49 I N 0.240 120.805 120.570 -0.009 0.000 2.163 49 I HA -0.338 3.832 4.170 -0.001 0.000 0.243 49 I C 2.200 178.306 176.117 -0.018 0.000 1.085 49 I CA 1.972 63.243 61.300 -0.049 0.000 1.347 49 I CB -0.123 37.839 38.000 -0.063 0.000 1.044 49 I HN 0.174 nan 8.210 nan 0.000 0.408 50 D N 0.540 120.939 120.400 -0.002 0.000 2.104 50 D HA -0.259 4.381 4.640 -0.001 0.000 0.194 50 D C 2.278 178.598 176.300 0.034 0.000 0.994 50 D CA 1.481 55.488 54.000 0.011 0.000 0.830 50 D CB -0.009 40.796 40.800 0.007 0.000 0.959 50 D HN 0.189 nan 8.370 nan 0.000 0.452 51 M N -0.411 119.229 119.600 0.066 0.000 2.200 51 M HA -0.052 4.427 4.480 -0.001 0.000 0.265 51 M C 2.056 178.397 176.300 0.069 0.000 1.066 51 M CA 1.360 56.715 55.300 0.091 0.000 1.127 51 M CB -0.021 32.676 32.600 0.161 0.000 1.379 51 M HN 0.141 nan 8.290 nan 0.000 0.420 52 A N 0.356 123.202 122.820 0.044 0.000 1.933 52 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 52 A C 2.164 179.753 177.584 0.008 0.000 1.175 52 A CA 1.513 53.552 52.037 0.005 0.000 0.628 52 A CB -0.631 18.319 19.000 -0.084 0.000 0.814 52 A HN 0.390 nan 8.150 nan 0.000 0.444 53 K N -0.027 120.377 120.400 0.007 0.000 2.026 53 K HA -0.110 4.209 4.320 -0.001 0.000 0.208 53 K C 2.238 178.852 176.600 0.024 0.000 1.048 53 K CA 1.497 57.792 56.287 0.013 0.000 0.929 53 K CB -0.248 32.257 32.500 0.009 0.000 0.713 53 K HN 0.505 nan 8.250 nan 0.000 0.439 54 R N 0.437 120.955 120.500 0.030 0.000 2.075 54 R HA -0.062 4.277 4.340 -0.001 0.000 0.232 54 R C 2.197 178.518 176.300 0.035 0.000 1.126 54 R CA 1.012 57.133 56.100 0.034 0.000 0.963 54 R CB -0.093 30.232 30.300 0.042 0.000 0.858 54 R HN 0.210 nan 8.270 nan 0.000 0.435 55 E N 0.412 120.634 120.200 0.036 0.000 2.204 55 E HA -0.132 4.217 4.350 -0.001 0.000 0.195 55 E C 1.722 178.329 176.600 0.011 0.000 0.990 55 E CA 1.217 57.631 56.400 0.023 0.000 0.821 55 E CB 0.060 29.773 29.700 0.020 0.000 0.750 55 E HN 0.347 nan 8.360 nan 0.000 0.477 56 A N 0.951 123.785 122.820 0.022 0.000 2.132 56 A HA -0.039 4.281 4.320 -0.001 0.000 0.213 56 A C 1.139 178.740 177.584 0.028 0.000 1.154 56 A CA -0.120 51.934 52.037 0.028 0.000 0.753 56 A CB -0.062 18.962 19.000 0.041 0.000 0.826 56 A HN 0.097 nan 8.150 nan 0.000 0.469 57 E N -0.484 119.733 120.200 0.027 0.000 2.465 57 E HA 0.280 4.629 4.350 -0.001 0.000 0.260 57 E C 1.192 177.800 176.600 0.012 0.000 0.980 57 E CA 0.789 57.205 56.400 0.027 0.000 0.927 57 E CB 0.028 29.744 29.700 0.027 0.000 0.934 57 E HN 0.589 nan 8.360 nan 0.000 0.459 58 G N 2.885 111.688 108.800 0.006 0.000 2.259 58 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.217 58 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.217 58 G C 0.326 175.180 174.900 -0.078 0.000 1.001 58 G CA 0.302 45.386 45.100 -0.025 0.000 0.627 58 G HN 0.805 nan 8.290 nan 0.000 0.501 59 S N -1.237 114.428 115.700 -0.057 0.000 2.667 59 S HA 0.710 5.179 4.470 -0.001 0.000 0.292 59 S C 0.259 174.845 174.600 -0.024 0.000 1.108 59 S CA 0.148 58.283 58.200 -0.107 0.000 0.992 59 S CB 1.259 64.440 63.200 -0.032 0.000 1.269 59 S HN 0.427 nan 8.310 nan 0.000 0.528 60 H N -0.709 118.383 119.070 0.036 0.000 2.562 60 H HA 0.455 5.010 4.556 -0.001 0.000 0.249 60 H C -0.836 174.524 175.328 0.053 0.000 1.195 60 H CA -0.469 55.606 56.048 0.045 0.000 0.938 60 H CB 0.119 29.908 29.762 0.045 0.000 1.891 60 H HN 0.334 nan 8.280 nan 0.000 0.595 61 I N 2.145 122.802 120.570 0.146 0.000 2.416 61 I HA 0.062 4.231 4.170 -0.001 0.000 0.288 61 I C 0.031 176.215 176.117 0.112 0.000 1.051 61 I CA -0.136 61.235 61.300 0.118 0.000 1.375 61 I CB 0.688 38.749 38.000 0.102 0.000 1.407 61 I HN 0.135 nan 8.210 nan 0.000 0.516 62 M N 6.750 126.419 119.600 0.114 0.000 2.318 62 M HA 0.400 4.879 4.480 -0.001 0.000 0.347 62 M C -0.503 175.869 176.300 0.120 0.000 1.175 62 M CA -0.684 54.705 55.300 0.147 0.000 1.075 62 M CB 1.309 34.057 32.600 0.247 0.000 1.614 62 M HN 0.363 nan 8.290 nan 0.000 0.456 63 L N 1.390 122.678 121.223 0.108 0.000 2.307 63 L HA 0.775 5.114 4.340 -0.001 0.000 0.282 63 L C 0.621 177.551 176.870 0.100 0.000 1.051 63 L CA 0.161 55.034 54.840 0.055 0.000 0.804 63 L CB 1.719 43.781 42.059 0.005 0.000 1.197 63 L HN 0.858 nan 8.230 nan 0.000 0.431 64 G N 1.200 110.032 108.800 0.054 0.000 3.140 64 G HA2 0.897 4.857 3.960 -0.001 0.000 0.271 64 G HA3 0.897 4.857 3.960 -0.001 0.000 0.271 64 G C -1.822 173.067 174.900 -0.019 0.000 1.370 64 G CA -0.122 45.024 45.100 0.077 0.000 1.014 64 G HN 0.829 nan 8.290 nan 0.000 0.541 65 A N -1.637 121.171 122.820 -0.021 0.000 2.594 65 A HA 0.657 4.976 4.320 -0.001 0.000 0.291 65 A C -0.040 177.521 177.584 -0.038 0.000 1.105 65 A CA -0.465 51.541 52.037 -0.051 0.000 0.694 65 A CB 1.369 20.340 19.000 -0.049 0.000 1.291 65 A HN 0.517 nan 8.150 nan 0.000 0.410 66 Q N -0.233 119.538 119.800 -0.047 0.000 2.356 66 Q HA 0.194 4.534 4.340 -0.001 0.000 0.205 66 Q C -0.116 175.867 176.000 -0.029 0.000 0.901 66 Q CA 0.399 56.180 55.803 -0.037 0.000 0.938 66 Q CB 0.374 29.080 28.738 -0.053 0.000 1.081 66 Q HN 0.631 nan 8.270 nan 0.000 0.517 67 N N -1.010 117.668 118.700 -0.036 0.000 3.185 67 N HA 0.326 5.065 4.740 -0.001 0.000 0.238 67 N C -1.788 173.695 175.510 -0.045 0.000 1.451 67 N CA -0.578 52.451 53.050 -0.036 0.000 0.888 67 N CB 1.695 40.152 38.487 -0.051 0.000 1.413 67 N HN -0.106 nan 8.380 nan 0.000 0.511 68 V N -1.695 118.193 119.914 -0.045 0.000 3.167 68 V HA 0.747 4.866 4.120 -0.001 0.000 0.310 68 V C -0.928 175.134 176.094 -0.053 0.000 1.207 68 V CA -0.828 61.441 62.300 -0.052 0.000 1.059 68 V CB 1.998 33.786 31.823 -0.057 0.000 1.079 68 V HN 0.631 nan 8.190 nan 0.000 0.446 69 D N -0.419 119.943 120.400 -0.063 0.000 2.493 69 D HA 0.542 5.182 4.640 -0.001 0.000 0.239 69 D C 0.755 176.996 176.300 -0.097 0.000 1.049 69 D CA -0.527 53.426 54.000 -0.077 0.000 1.008 69 D CB 2.684 43.435 40.800 -0.082 0.000 1.398 69 D HN 0.486 nan 8.370 nan 0.000 0.513 70 L N 0.066 121.214 121.223 -0.125 0.000 2.395 70 L HA 0.047 4.387 4.340 -0.001 0.000 0.218 70 L C 0.730 177.486 176.870 -0.191 0.000 1.130 70 L CA 0.672 55.431 54.840 -0.136 0.000 0.826 70 L CB -0.285 41.697 42.059 -0.128 0.000 0.941 70 L HN 0.089 nan 8.230 nan 0.000 0.451 71 N N 0.439 118.967 118.700 -0.288 0.000 2.473 71 N HA 0.274 5.013 4.740 -0.001 0.000 0.291 71 N C 0.587 176.003 175.510 -0.156 0.000 1.083 71 N CA -0.321 52.519 53.050 -0.350 0.000 0.951 71 N CB 2.662 40.618 38.487 -0.885 0.000 1.164 71 N HN 0.044 nan 8.380 nan 0.000 0.480 72 L N 0.176 121.353 121.223 -0.077 0.000 2.298 72 L HA 0.062 4.402 4.340 -0.001 0.000 0.209 72 L C 0.710 177.602 176.870 0.036 0.000 1.084 72 L CA 0.578 55.406 54.840 -0.021 0.000 0.816 72 L CB 0.004 42.052 42.059 -0.018 0.000 0.967 72 L HN 0.566 nan 8.230 nan 0.000 0.460 73 S N -1.789 113.973 115.700 0.104 0.000 2.625 73 S HA 0.827 5.297 4.470 -0.001 0.000 0.271 73 S C -0.255 174.508 174.600 0.271 0.000 1.161 73 S CA -0.223 58.061 58.200 0.140 0.000 0.820 73 S CB 2.276 65.523 63.200 0.080 0.000 1.137 73 S HN 0.342 nan 8.310 nan 0.000 0.470 74 G N 0.479 109.368 108.800 0.149 0.000 2.416 74 G HA2 0.404 4.363 3.960 -0.001 0.000 0.203 74 G HA3 0.404 4.363 3.960 -0.001 0.000 0.203 74 G C 0.107 174.925 174.900 -0.136 0.000 1.227 74 G CA -0.172 44.942 45.100 0.023 0.000 1.041 74 G HN 2.003 nan 8.290 nan 0.000 0.546 75 A N -0.068 122.439 122.820 -0.522 0.000 3.135 75 A HA 0.673 4.993 4.320 -0.001 0.000 0.253 75 A C -0.369 176.742 177.584 -0.788 0.000 1.638 75 A CA 0.154 51.857 52.037 -0.557 0.000 1.295 75 A CB -1.081 17.615 19.000 -0.507 0.000 1.106 75 A HN 1.023 nan 8.150 nan 0.000 0.648 76 F N -0.030 119.914 119.950 -0.009 0.000 2.532 76 F HA 0.270 4.797 4.527 -0.000 0.000 0.365 76 F C 0.536 176.329 175.800 -0.012 0.000 1.112 76 F CA -0.512 57.483 58.000 -0.009 0.000 1.082 76 F CB 1.346 40.340 39.000 -0.010 0.000 1.319 76 F HN 0.006 nan 8.300 nan 0.000 0.457 77 T N 1.988 116.588 114.554 0.076 0.000 2.870 77 T HA 0.401 4.751 4.350 -0.001 0.000 0.300 77 T C 0.846 175.585 174.700 0.065 0.000 0.989 77 T CA 0.649 62.777 62.100 0.047 0.000 1.139 77 T CB 0.671 69.545 68.868 0.011 0.000 0.920 77 T HN 1.052 nan 8.240 nan 0.000 0.537 78 G N 3.198 112.025 108.800 0.045 0.000 2.289 78 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.280 78 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.280 78 G C -0.223 174.693 174.900 0.027 0.000 1.089 78 G CA -0.254 44.861 45.100 0.026 0.000 0.939 78 G HN 0.710 nan 8.290 nan 0.000 0.499 79 E N -0.533 119.692 120.200 0.042 0.000 2.281 79 E HA 0.594 4.944 4.350 -0.001 0.000 0.262 79 E C -0.411 176.187 176.600 -0.002 0.000 0.933 79 E CA -0.766 55.646 56.400 0.019 0.000 0.809 79 E CB 1.488 31.209 29.700 0.036 0.000 1.242 79 E HN 0.122 nan 8.360 nan 0.000 0.418 80 T N 1.064 115.602 114.554 -0.027 0.000 2.743 80 T HA 0.180 4.530 4.350 -0.001 0.000 0.292 80 T C -0.087 174.588 174.700 -0.040 0.000 0.972 80 T CA -0.406 61.673 62.100 -0.035 0.000 0.967 80 T CB 1.015 69.856 68.868 -0.046 0.000 0.926 80 T HN 0.293 nan 8.240 nan 0.000 0.459 81 S N 2.401 118.083 115.700 -0.031 0.000 2.523 81 S HA 0.444 4.913 4.470 -0.001 0.000 0.275 81 S C 1.658 176.232 174.600 -0.043 0.000 1.281 81 S CA -0.473 57.706 58.200 -0.036 0.000 1.050 81 S CB 0.503 63.692 63.200 -0.017 0.000 0.937 81 S HN 0.779 nan 8.310 nan 0.000 0.492 82 A N 4.859 127.647 122.820 -0.053 0.000 2.032 82 A HA -0.006 4.314 4.320 -0.001 0.000 0.221 82 A C 2.259 179.813 177.584 -0.050 0.000 1.165 82 A CA 2.009 54.012 52.037 -0.057 0.000 0.645 82 A CB -1.168 17.793 19.000 -0.064 0.000 0.807 82 A HN 1.262 nan 8.150 nan 0.000 0.453 83 A N -1.409 121.387 122.820 -0.039 0.000 2.016 83 A HA 0.131 4.451 4.320 -0.001 0.000 0.217 83 A C 2.157 179.723 177.584 -0.029 0.000 1.162 83 A CA 1.392 53.410 52.037 -0.032 0.000 0.662 83 A CB -0.335 18.651 19.000 -0.022 0.000 0.812 83 A HN 0.524 nan 8.150 nan 0.000 0.450 84 M N -0.869 118.714 119.600 -0.028 0.000 2.248 84 M HA 0.079 4.558 4.480 -0.001 0.000 0.265 84 M C 1.971 178.251 176.300 -0.033 0.000 1.079 84 M CA 0.819 56.104 55.300 -0.026 0.000 1.150 84 M CB -0.285 32.302 32.600 -0.021 0.000 1.366 84 M HN 0.366 nan 8.290 nan 0.000 0.433 85 L N 0.192 121.391 121.223 -0.040 0.000 1.997 85 L HA -0.310 4.029 4.340 -0.001 0.000 0.216 85 L C 2.513 179.356 176.870 -0.046 0.000 1.074 85 L CA 1.618 56.430 54.840 -0.046 0.000 0.763 85 L CB -0.754 41.272 42.059 -0.054 0.000 0.890 85 L HN 0.310 nan 8.230 nan 0.000 0.434 86 K N 0.073 120.443 120.400 -0.050 0.000 2.063 86 K HA -0.267 4.052 4.320 -0.001 0.000 0.208 86 K C 1.772 178.350 176.600 -0.038 0.000 1.048 86 K CA 2.087 58.344 56.287 -0.050 0.000 0.928 86 K CB -0.090 32.378 32.500 -0.054 0.000 0.713 86 K HN 0.282 nan 8.250 nan 0.000 0.442 87 D N 0.115 120.497 120.400 -0.031 0.000 2.097 87 D HA -0.173 4.467 4.640 -0.001 0.000 0.195 87 D C 1.751 178.038 176.300 -0.021 0.000 0.989 87 D CA 0.927 54.913 54.000 -0.023 0.000 0.827 87 D CB 0.024 40.812 40.800 -0.020 0.000 0.966 87 D HN 0.158 nan 8.370 nan 0.000 0.456 88 I N -0.647 119.908 120.570 -0.024 0.000 2.830 88 I HA 0.154 4.323 4.170 -0.001 0.000 0.263 88 I C 1.725 177.831 176.117 -0.019 0.000 1.230 88 I CA 1.379 62.666 61.300 -0.022 0.000 1.480 88 I CB 0.070 38.054 38.000 -0.028 0.000 1.095 88 I HN 0.381 nan 8.210 nan 0.000 0.455 89 G N -0.659 108.127 108.800 -0.023 0.000 2.205 89 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.180 89 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.180 89 G C 0.528 175.415 174.900 -0.021 0.000 1.004 89 G CA -0.100 44.989 45.100 -0.018 0.000 0.670 89 G HN 0.699 nan 8.290 nan 0.000 0.496 90 A N -0.267 122.533 122.820 -0.032 0.000 2.371 90 A HA 0.747 5.067 4.320 -0.001 0.000 0.257 90 A C 0.952 178.498 177.584 -0.063 0.000 1.089 90 A CA 1.261 53.279 52.037 -0.031 0.000 0.794 90 A CB 1.219 20.197 19.000 -0.038 0.000 1.029 90 A HN 0.497 nan 8.150 nan 0.000 0.488 91 Q N 0.431 120.182 119.800 -0.083 0.000 2.580 91 Q HA 0.174 4.514 4.340 -0.001 0.000 0.239 91 Q C -0.924 174.847 176.000 -0.382 0.000 0.873 91 Q CA 0.899 56.550 55.803 -0.254 0.000 0.951 91 Q CB 0.145 28.663 28.738 -0.367 0.000 1.172 91 Q HN 0.736 nan 8.270 nan 0.000 0.616 92 Y N 1.803 122.077 120.300 -0.044 0.000 2.556 92 Y HA 0.331 4.880 4.550 -0.001 0.000 0.352 92 Y C -0.293 175.574 175.900 -0.056 0.000 1.006 92 Y CA -0.673 57.399 58.100 -0.046 0.000 1.277 92 Y CB 0.487 38.936 38.460 -0.018 0.000 1.136 92 Y HN 0.046 nan 8.280 nan 0.000 0.523 93 I N 5.514 126.083 120.570 -0.001 0.000 2.312 93 I HA 0.239 4.408 4.170 -0.001 0.000 0.290 93 I C 0.206 176.320 176.117 -0.004 0.000 1.008 93 I CA -1.154 60.133 61.300 -0.021 0.000 1.226 93 I CB 0.744 38.699 38.000 -0.075 0.000 1.371 93 I HN 0.509 nan 8.210 nan 0.000 0.468 94 I N 7.553 128.138 120.570 0.025 0.000 2.556 94 I HA 0.233 4.402 4.170 -0.001 0.000 0.284 94 I C 0.163 176.301 176.117 0.036 0.000 1.114 94 I CA -0.081 61.249 61.300 0.050 0.000 1.418 94 I CB 0.474 38.517 38.000 0.071 0.000 1.394 94 I HN 0.490 nan 8.210 nan 0.000 0.552 95 I N 1.764 122.364 120.570 0.050 0.000 2.656 95 I HA 0.783 4.953 4.170 -0.001 0.000 0.292 95 I C 0.407 176.575 176.117 0.086 0.000 1.144 95 I CA -0.616 60.716 61.300 0.053 0.000 1.038 95 I CB 2.089 40.108 38.000 0.031 0.000 1.244 95 I HN 0.723 nan 8.210 nan 0.000 0.420 96 G N 2.518 111.371 108.800 0.089 0.000 2.176 96 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.232 96 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.232 96 G C 0.320 175.261 174.900 0.070 0.000 0.986 96 G CA 0.207 45.355 45.100 0.080 0.000 0.643 96 G HN 1.091 nan 8.290 nan 0.000 0.522 97 H N 2.126 121.207 119.070 0.018 0.000 3.140 97 H HA 0.187 4.743 4.556 -0.001 0.000 0.316 97 H C 2.190 177.506 175.328 -0.020 0.000 0.986 97 H CA 1.333 57.380 56.048 -0.002 0.000 1.397 97 H CB 0.844 30.612 29.762 0.011 0.000 1.377 97 H HN 0.495 nan 8.280 nan 0.000 0.585 98 S N 3.736 119.306 115.700 -0.216 0.000 2.406 98 S HA -0.347 4.122 4.470 -0.001 0.000 0.242 98 S C 1.665 176.236 174.600 -0.048 0.000 1.079 98 S CA 1.961 60.087 58.200 -0.124 0.000 1.133 98 S CB -0.410 62.661 63.200 -0.214 0.000 1.005 98 S HN 0.816 nan 8.310 nan 0.000 0.443 99 E N 0.845 121.134 120.200 0.148 0.000 2.147 99 E HA -0.184 4.166 4.350 -0.001 0.000 0.199 99 E C 2.577 179.287 176.600 0.183 0.000 1.005 99 E CA 1.494 57.927 56.400 0.054 0.000 0.810 99 E CB -0.103 29.752 29.700 0.259 0.000 0.736 99 E HN 0.490 nan 8.360 nan 0.000 0.460 100 R N 0.109 120.750 120.500 0.236 0.000 2.057 100 R HA 0.068 4.408 4.340 -0.001 0.000 0.224 100 R C 2.318 178.715 176.300 0.163 0.000 1.136 100 R CA 0.688 56.949 56.100 0.268 0.000 0.968 100 R CB -0.385 30.016 30.300 0.168 0.000 0.863 100 R HN 0.125 nan 8.270 nan 0.000 0.433 101 R N 0.332 120.880 120.500 0.080 0.000 2.139 101 R HA -0.129 4.211 4.340 -0.001 0.000 0.243 101 R C 2.273 178.571 176.300 -0.004 0.000 1.145 101 R CA 2.179 58.299 56.100 0.033 0.000 0.976 101 R CB -0.325 29.976 30.300 0.003 0.000 0.866 101 R HN 0.434 nan 8.270 nan 0.000 0.449 102 T N -2.550 111.955 114.554 -0.082 0.000 2.990 102 T HA -0.009 4.340 4.350 -0.001 0.000 0.237 102 T C 1.738 176.394 174.700 -0.073 0.000 1.009 102 T CA 0.248 62.264 62.100 -0.141 0.000 1.195 102 T CB -0.567 68.103 68.868 -0.331 0.000 0.885 102 T HN 0.025 nan 8.240 nan 0.000 0.424 103 Y N 1.711 121.971 120.300 -0.066 0.000 2.224 103 Y HA 0.070 4.619 4.550 -0.001 0.000 0.289 103 Y C 2.446 178.116 175.900 -0.384 0.000 1.146 103 Y CA 0.562 58.520 58.100 -0.237 0.000 1.182 103 Y CB -0.711 37.553 38.460 -0.327 0.000 0.983 103 Y HN 0.486 nan 8.280 nan 0.000 0.524 104 H N -0.151 119.019 119.070 0.165 0.000 2.542 104 H HA 0.157 4.713 4.556 -0.001 0.000 0.283 104 H C 0.334 175.704 175.328 0.069 0.000 1.059 104 H CA -0.009 56.104 56.048 0.108 0.000 1.162 104 H CB 0.493 30.311 29.762 0.093 0.000 1.539 104 H HN 0.003 nan 8.280 nan 0.000 0.543 105 K N 1.074 121.542 120.400 0.114 0.000 3.016 105 K HA -0.220 4.100 4.320 -0.001 0.000 0.262 105 K C 0.070 176.716 176.600 0.077 0.000 1.043 105 K CA 0.445 56.779 56.287 0.077 0.000 0.761 105 K CB -1.727 30.813 32.500 0.066 0.000 1.230 105 K HN 0.608 nan 8.250 nan 0.000 0.485 106 E N 1.519 121.773 120.200 0.090 0.000 2.217 106 E HA 0.141 4.491 4.350 -0.001 0.000 0.279 106 E C 0.310 176.941 176.600 0.052 0.000 1.068 106 E CA -0.091 56.353 56.400 0.073 0.000 0.882 106 E CB 0.619 30.371 29.700 0.088 0.000 1.039 106 E HN 0.321 nan 8.360 nan 0.000 0.418 107 S N 3.298 119.023 115.700 0.042 0.000 2.624 107 S HA 0.075 4.544 4.470 -0.001 0.000 0.263 107 S C 0.754 175.375 174.600 0.035 0.000 1.287 107 S CA -0.659 57.562 58.200 0.035 0.000 0.990 107 S CB 1.110 64.327 63.200 0.029 0.000 0.950 107 S HN 0.556 nan 8.310 nan 0.000 0.561 108 D N 0.971 121.390 120.400 0.032 0.000 2.144 108 D HA -0.079 4.561 4.640 -0.001 0.000 0.200 108 D C 1.779 178.094 176.300 0.026 0.000 0.978 108 D CA 1.455 55.475 54.000 0.033 0.000 0.833 108 D CB -0.238 40.582 40.800 0.032 0.000 0.961 108 D HN 0.691 nan 8.370 nan 0.000 0.470 109 E N 0.753 120.965 120.200 0.021 0.000 2.051 109 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 109 E C 2.006 178.615 176.600 0.014 0.000 0.991 109 E CA 0.380 56.788 56.400 0.013 0.000 0.799 109 E CB -0.338 29.369 29.700 0.012 0.000 0.748 109 E HN 0.150 nan 8.360 nan 0.000 0.449 110 L N 0.569 121.803 121.223 0.018 0.000 2.046 110 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 110 L C 1.960 178.845 176.870 0.026 0.000 1.077 110 L CA 1.553 56.403 54.840 0.016 0.000 0.747 110 L CB -0.280 41.789 42.059 0.018 0.000 0.896 110 L HN 0.134 nan 8.230 nan 0.000 0.432 111 I N -0.176 120.418 120.570 0.040 0.000 2.286 111 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 111 I C 2.548 178.715 176.117 0.084 0.000 1.115 111 I CA 1.179 62.518 61.300 0.064 0.000 1.392 111 I CB -0.584 37.458 38.000 0.069 0.000 1.065 111 I HN 0.378 nan 8.210 nan 0.000 0.418 112 A N 0.409 123.258 122.820 0.049 0.000 1.968 112 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 112 A C 2.261 179.871 177.584 0.043 0.000 1.169 112 A CA 1.295 53.344 52.037 0.021 0.000 0.638 112 A CB -0.310 18.668 19.000 -0.037 0.000 0.812 112 A HN 0.262 nan 8.150 nan 0.000 0.446 113 K N -0.088 120.330 120.400 0.029 0.000 2.148 113 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 113 K C 1.967 178.587 176.600 0.034 0.000 1.050 113 K CA 1.374 57.672 56.287 0.019 0.000 0.942 113 K CB -0.064 32.435 32.500 -0.001 0.000 0.724 113 K HN 0.416 nan 8.250 nan 0.000 0.446 114 K N -0.201 120.227 120.400 0.047 0.000 2.057 114 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 114 K C 1.873 178.507 176.600 0.056 0.000 1.050 114 K CA 1.217 57.523 56.287 0.032 0.000 0.935 114 K CB -0.186 32.329 32.500 0.025 0.000 0.715 114 K HN 0.031 nan 8.250 nan 0.000 0.439 115 F N 1.838 121.750 119.950 -0.064 0.000 2.095 115 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 115 F C 2.141 177.881 175.800 -0.099 0.000 1.104 115 F CA 1.482 59.429 58.000 -0.089 0.000 1.232 115 F CB -0.616 38.316 39.000 -0.114 0.000 0.987 115 F HN -0.003 nan 8.300 nan 0.000 0.475 116 A N -0.112 122.866 122.820 0.264 0.000 1.883 116 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 116 A C 2.358 179.966 177.584 0.040 0.000 1.186 116 A CA 2.122 54.242 52.037 0.139 0.000 0.624 116 A CB -1.452 17.585 19.000 0.062 0.000 0.822 116 A HN 0.275 nan 8.150 nan 0.000 0.444 117 V N 0.217 120.135 119.914 0.006 0.000 2.278 117 V HA -0.341 3.779 4.120 -0.001 0.000 0.251 117 V C 2.590 178.650 176.094 -0.056 0.000 1.062 117 V CA 2.260 64.541 62.300 -0.031 0.000 1.038 117 V CB -0.956 30.842 31.823 -0.042 0.000 0.646 117 V HN 0.586 nan 8.190 nan 0.000 0.447 118 L N -0.696 120.475 121.223 -0.086 0.000 1.989 118 L HA -0.176 4.164 4.340 -0.001 0.000 0.211 118 L C 2.744 179.528 176.870 -0.144 0.000 1.071 118 L CA 1.561 56.318 54.840 -0.139 0.000 0.749 118 L CB -0.674 41.254 42.059 -0.219 0.000 0.890 118 L HN 0.224 nan 8.230 nan 0.000 0.431 119 K N -0.065 120.254 120.400 -0.134 0.000 2.057 119 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 119 K C 1.946 178.513 176.600 -0.056 0.000 1.050 119 K CA 1.052 57.280 56.287 -0.097 0.000 0.935 119 K CB -0.347 32.140 32.500 -0.021 0.000 0.715 119 K HN 0.333 nan 8.250 nan 0.000 0.439 120 E N 0.775 120.953 120.200 -0.036 0.000 2.130 120 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 120 E C 1.484 178.060 176.600 -0.040 0.000 0.998 120 E CA 1.151 57.533 56.400 -0.029 0.000 0.806 120 E CB 0.300 29.987 29.700 -0.022 0.000 0.738 120 E HN 0.171 nan 8.360 nan 0.000 0.459 121 Q N -1.112 118.656 119.800 -0.055 0.000 2.432 121 Q HA 0.038 4.377 4.340 -0.001 0.000 0.205 121 Q C 1.259 177.219 176.000 -0.068 0.000 0.945 121 Q CA 0.960 56.727 55.803 -0.059 0.000 0.924 121 Q CB 0.704 29.403 28.738 -0.065 0.000 1.016 121 Q HN 0.479 nan 8.270 nan 0.000 0.503 122 G N 0.389 109.141 108.800 -0.080 0.000 2.132 122 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.228 122 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.228 122 G C -0.116 174.708 174.900 -0.127 0.000 1.000 122 G CA 0.045 45.091 45.100 -0.090 0.000 0.693 122 G HN 0.248 nan 8.290 nan 0.000 0.515 123 L N 0.305 121.438 121.223 -0.150 0.000 2.399 123 L HA 0.597 4.936 4.340 -0.001 0.000 0.265 123 L C 0.726 177.446 176.870 -0.250 0.000 1.089 123 L CA -0.614 54.109 54.840 -0.195 0.000 0.802 123 L CB 1.365 43.324 42.059 -0.167 0.000 1.180 123 L HN 0.066 nan 8.230 nan 0.000 0.454 124 T N 2.972 117.332 114.554 -0.323 0.000 3.005 124 T HA 0.235 4.585 4.350 -0.001 0.000 0.323 124 T C -2.384 172.150 174.700 -0.277 0.000 1.131 124 T CA -1.160 60.747 62.100 -0.321 0.000 0.977 124 T CB 0.261 68.849 68.868 -0.467 0.000 1.055 124 T HN 0.320 nan 8.240 nan 0.000 0.562 125 P HA 0.053 nan 4.420 nan 0.000 0.264 125 P C -0.553 176.645 177.300 -0.171 0.000 1.183 125 P CA -0.156 62.705 63.100 -0.398 0.000 0.763 125 P CB 0.697 31.822 31.700 -0.959 0.000 0.807 126 V N 5.679 125.570 119.914 -0.038 0.000 2.294 126 V HA 0.179 4.299 4.120 -0.001 0.000 0.272 126 V C 0.689 176.823 176.094 0.067 0.000 1.027 126 V CA -0.551 61.787 62.300 0.064 0.000 0.823 126 V CB 0.787 32.675 31.823 0.110 0.000 1.030 126 V HN 0.500 nan 8.190 nan 0.000 0.457 127 L N 5.057 126.356 121.223 0.127 0.000 2.281 127 L HA 0.390 4.729 4.340 -0.001 0.000 0.285 127 L C -0.280 176.672 176.870 0.137 0.000 1.074 127 L CA -0.077 54.873 54.840 0.184 0.000 0.817 127 L CB 0.626 42.893 42.059 0.345 0.000 1.168 127 L HN 0.642 nan 8.230 nan 0.000 0.434 128 C N 6.227 125.579 119.300 0.087 0.000 2.350 128 C HA 0.608 5.067 4.460 -0.001 0.000 0.348 128 C C 0.383 175.382 174.990 0.014 0.000 1.260 128 C CA -0.683 58.344 59.018 0.016 0.000 1.966 128 C CB 0.131 27.834 27.740 -0.063 0.000 2.380 128 C HN 0.734 nan 8.230 nan 0.000 0.535 129 I N 0.648 121.221 120.570 0.006 0.000 3.264 129 I HA 1.045 5.215 4.170 -0.001 0.000 0.315 129 I C -0.062 176.050 176.117 -0.008 0.000 1.154 129 I CA -0.614 60.712 61.300 0.043 0.000 0.962 129 I CB 2.126 40.208 38.000 0.136 0.000 1.265 129 I HN 0.830 nan 8.210 nan 0.000 0.463 130 G N 1.467 110.292 108.800 0.042 0.000 2.350 130 G HA2 0.365 4.325 3.960 -0.001 0.000 0.305 130 G HA3 0.365 4.325 3.960 -0.001 0.000 0.305 130 G C -2.003 172.922 174.900 0.040 0.000 1.479 130 G CA -0.575 44.520 45.100 -0.008 0.000 0.949 130 G HN 1.026 nan 8.290 nan 0.000 0.651 131 E N -0.503 119.760 120.200 0.103 0.000 2.249 131 E HA 0.754 5.104 4.350 -0.001 0.000 0.263 131 E C 0.316 177.023 176.600 0.178 0.000 0.950 131 E CA -0.169 56.318 56.400 0.146 0.000 0.827 131 E CB 1.415 31.244 29.700 0.216 0.000 1.220 131 E HN 0.974 nan 8.360 nan 0.000 0.411 132 T N -2.068 112.597 114.554 0.184 0.000 2.881 132 T HA 0.212 4.561 4.350 -0.001 0.000 0.278 132 T C 1.048 175.952 174.700 0.341 0.000 0.982 132 T CA -0.459 61.770 62.100 0.216 0.000 0.989 132 T CB 1.260 70.190 68.868 0.102 0.000 1.058 132 T HN 0.588 nan 8.240 nan 0.000 0.529 133 E N 0.268 120.647 120.200 0.298 0.000 2.085 133 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 133 E C 2.372 178.981 176.600 0.014 0.000 0.994 133 E CA 1.222 57.681 56.400 0.098 0.000 0.801 133 E CB -0.478 29.262 29.700 0.067 0.000 0.743 133 E HN 0.790 nan 8.360 nan 0.000 0.453 134 A N 1.354 124.199 122.820 0.041 0.000 1.873 134 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 134 A C 1.885 179.477 177.584 0.013 0.000 1.193 134 A CA 1.905 53.952 52.037 0.016 0.000 0.629 134 A CB -0.601 18.413 19.000 0.024 0.000 0.826 134 A HN 0.285 nan 8.150 nan 0.000 0.447 135 E N -0.570 119.656 120.200 0.042 0.000 2.268 135 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 135 E C 1.947 178.568 176.600 0.034 0.000 0.995 135 E CA 0.825 57.249 56.400 0.041 0.000 0.836 135 E CB -0.242 29.497 29.700 0.064 0.000 0.763 135 E HN 0.783 nan 8.360 nan 0.000 0.491 136 N N 0.670 119.392 118.700 0.036 0.000 2.109 136 N HA -0.165 4.574 4.740 -0.001 0.000 0.188 136 N C 1.612 177.074 175.510 -0.080 0.000 1.034 136 N CA 0.790 53.828 53.050 -0.019 0.000 0.846 136 N CB 0.257 38.654 38.487 -0.149 0.000 1.010 136 N HN 0.038 nan 8.380 nan 0.000 0.425 137 E N 0.924 121.066 120.200 -0.096 0.000 2.106 137 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 137 E C 1.923 178.489 176.600 -0.055 0.000 0.984 137 E CA 0.784 57.131 56.400 -0.089 0.000 0.806 137 E CB -0.415 29.236 29.700 -0.082 0.000 0.750 137 E HN 0.468 nan 8.360 nan 0.000 0.458 138 A N 0.229 123.027 122.820 -0.037 0.000 1.972 138 A HA 0.036 4.356 4.320 -0.001 0.000 0.219 138 A C 1.928 179.494 177.584 -0.030 0.000 1.169 138 A CA 2.021 54.042 52.037 -0.027 0.000 0.635 138 A CB -0.410 18.581 19.000 -0.015 0.000 0.810 138 A HN 0.368 nan 8.150 nan 0.000 0.446 139 G N -1.874 106.905 108.800 -0.034 0.000 2.163 139 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.213 139 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.213 139 G C 0.666 175.539 174.900 -0.045 0.000 0.991 139 G CA 0.483 45.558 45.100 -0.042 0.000 0.653 139 G HN 0.325 nan 8.290 nan 0.000 0.518 140 K N 0.921 121.305 120.400 -0.027 0.000 2.525 140 K HA 0.106 4.426 4.320 -0.001 0.000 0.192 140 K C 2.245 178.824 176.600 -0.034 0.000 1.029 140 K CA 0.976 57.247 56.287 -0.028 0.000 1.029 140 K CB -0.628 31.869 32.500 -0.006 0.000 0.814 140 K HN 0.447 nan 8.250 nan 0.000 0.503 141 T N 1.938 116.478 114.554 -0.024 0.000 2.624 141 T HA -0.223 4.127 4.350 -0.001 0.000 0.266 141 T C 1.572 176.191 174.700 -0.135 0.000 1.050 141 T CA 1.721 63.813 62.100 -0.012 0.000 1.163 141 T CB -0.027 68.844 68.868 0.005 0.000 0.861 141 T HN 0.338 nan 8.240 nan 0.000 0.443 142 E N 0.582 120.599 120.200 -0.304 0.000 2.031 142 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 142 E C 2.353 178.742 176.600 -0.351 0.000 0.994 142 E CA 1.048 57.042 56.400 -0.676 0.000 0.800 142 E CB -0.340 28.946 29.700 -0.689 0.000 0.752 142 E HN 0.681 nan 8.360 nan 0.000 0.447 143 E N 0.904 121.000 120.200 -0.172 0.000 2.051 143 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 143 E C 2.216 178.807 176.600 -0.015 0.000 0.991 143 E CA 1.318 57.682 56.400 -0.059 0.000 0.799 143 E CB 0.178 29.853 29.700 -0.041 0.000 0.748 143 E HN -0.006 nan 8.360 nan 0.000 0.449 144 V N 0.822 120.733 119.914 -0.006 0.000 2.244 144 V HA -0.332 3.788 4.120 -0.001 0.000 0.244 144 V C 2.698 178.828 176.094 0.059 0.000 1.042 144 V CA 1.711 64.031 62.300 0.033 0.000 1.006 144 V CB -0.701 31.151 31.823 0.048 0.000 0.641 144 V HN 0.536 nan 8.190 nan 0.000 0.446 145 C N 0.527 119.875 119.300 0.080 0.000 2.376 145 C HA -0.244 4.215 4.460 -0.001 0.000 0.275 145 C C 3.130 178.193 174.990 0.121 0.000 1.200 145 C CA 1.233 60.336 59.018 0.141 0.000 1.756 145 C CB -1.481 26.376 27.740 0.195 0.000 2.050 145 C HN 0.659 nan 8.230 nan 0.000 0.460 146 A N 0.145 123.027 122.820 0.103 0.000 1.902 146 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 146 A C 2.243 179.820 177.584 -0.012 0.000 1.181 146 A CA 1.858 53.806 52.037 -0.149 0.000 0.623 146 A CB -0.718 18.111 19.000 -0.284 0.000 0.818 146 A HN 0.672 nan 8.150 nan 0.000 0.443 147 R N -0.201 120.320 120.500 0.034 0.000 2.112 147 R HA -0.258 4.082 4.340 -0.001 0.000 0.242 147 R C 2.267 178.606 176.300 0.064 0.000 1.137 147 R CA 2.279 58.411 56.100 0.054 0.000 0.944 147 R CB -0.417 29.909 30.300 0.044 0.000 0.857 147 R HN 0.695 nan 8.270 nan 0.000 0.435 148 Q N -0.219 119.621 119.800 0.067 0.000 2.224 148 Q HA -0.112 4.228 4.340 -0.001 0.000 0.203 148 Q C 2.169 178.228 176.000 0.098 0.000 0.970 148 Q CA 1.468 57.316 55.803 0.076 0.000 0.865 148 Q CB -0.006 28.779 28.738 0.080 0.000 0.922 148 Q HN 0.473 nan 8.270 nan 0.000 0.445 149 I N 0.749 121.389 120.570 0.117 0.000 2.353 149 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 149 I C 1.456 177.679 176.117 0.175 0.000 1.119 149 I CA 0.828 62.232 61.300 0.173 0.000 1.417 149 I CB -0.086 37.999 38.000 0.142 0.000 1.078 149 I HN 0.061 nan 8.210 nan 0.000 0.421 150 D N 1.187 121.679 120.400 0.153 0.000 2.218 150 D HA -0.132 4.507 4.640 -0.001 0.000 0.204 150 D C 2.281 178.620 176.300 0.064 0.000 0.976 150 D CA 1.315 55.390 54.000 0.125 0.000 0.853 150 D CB -0.140 40.740 40.800 0.133 0.000 0.939 150 D HN 0.330 nan 8.370 nan 0.000 0.481 151 A N 0.459 123.307 122.820 0.046 0.000 1.917 151 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 151 A C 2.483 180.041 177.584 -0.045 0.000 1.182 151 A CA 1.598 53.640 52.037 0.008 0.000 0.633 151 A CB -0.626 18.382 19.000 0.014 0.000 0.819 151 A HN 0.188 nan 8.150 nan 0.000 0.448 152 V N -0.923 118.932 119.914 -0.098 0.000 2.426 152 V HA -0.094 4.025 4.120 -0.001 0.000 0.242 152 V C 2.372 178.383 176.094 -0.138 0.000 1.036 152 V CA 1.381 63.511 62.300 -0.284 0.000 1.044 152 V CB -0.661 30.689 31.823 -0.789 0.000 0.688 152 V HN 0.517 nan 8.190 nan 0.000 0.462 153 L N 0.689 121.960 121.223 0.079 0.000 1.990 153 L HA -0.180 4.160 4.340 -0.001 0.000 0.213 153 L C 2.189 179.090 176.870 0.051 0.000 1.072 153 L CA 2.064 57.011 54.840 0.179 0.000 0.755 153 L CB -0.710 41.439 42.059 0.150 0.000 0.889 153 L HN 0.212 nan 8.230 nan 0.000 0.432 154 K N -1.687 118.729 120.400 0.026 0.000 2.487 154 K HA 0.007 4.326 4.320 -0.001 0.000 0.192 154 K C 1.560 178.158 176.600 -0.004 0.000 1.027 154 K CA 0.971 57.263 56.287 0.007 0.000 1.054 154 K CB 0.035 32.545 32.500 0.016 0.000 0.824 154 K HN 0.654 nan 8.250 nan 0.000 0.510 155 T N -3.086 111.456 114.554 -0.019 0.000 3.085 155 T HA 0.021 4.371 4.350 -0.001 0.000 0.241 155 T C 1.738 176.418 174.700 -0.034 0.000 0.988 155 T CA -0.081 62.004 62.100 -0.026 0.000 1.117 155 T CB 0.127 68.976 68.868 -0.032 0.000 0.978 155 T HN 0.002 nan 8.240 nan 0.000 0.454 156 Q N 0.859 120.624 119.800 -0.059 0.000 2.396 156 Q HA 0.515 4.854 4.340 -0.001 0.000 0.209 156 Q C 1.052 177.033 176.000 -0.033 0.000 0.906 156 Q CA 0.257 56.022 55.803 -0.062 0.000 0.927 156 Q CB 0.739 29.401 28.738 -0.127 0.000 1.069 156 Q HN 0.794 nan 8.270 nan 0.000 0.523 157 G N 0.284 109.079 108.800 -0.008 0.000 2.592 157 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.684 157 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.684 157 G C 0.102 175.069 174.900 0.111 0.000 1.291 157 G CA -0.490 44.629 45.100 0.031 0.000 0.891 157 G HN 0.190 nan 8.290 nan 0.000 0.544 158 A N -0.563 122.327 122.820 0.117 0.000 2.119 158 A HA 0.550 4.870 4.320 -0.001 0.000 0.216 158 A C 2.687 180.417 177.584 0.243 0.000 1.152 158 A CA 2.163 54.329 52.037 0.215 0.000 0.708 158 A CB -0.556 18.474 19.000 0.050 0.000 0.805 158 A HN 2.412 nan 8.150 nan 0.000 0.460 159 A N -0.091 122.805 122.820 0.127 0.000 2.121 159 A HA 0.235 4.555 4.320 -0.001 0.000 0.218 159 A C 2.263 179.909 177.584 0.104 0.000 1.154 159 A CA 1.480 53.578 52.037 0.101 0.000 0.679 159 A CB -0.636 18.396 19.000 0.054 0.000 0.795 159 A HN 0.912 nan 8.150 nan 0.000 0.458 160 A N -0.941 121.918 122.820 0.064 0.000 1.972 160 A HA 0.012 4.332 4.320 -0.001 0.000 0.219 160 A C 1.614 179.190 177.584 -0.014 0.000 1.169 160 A CA 1.194 53.200 52.037 -0.051 0.000 0.635 160 A CB -0.648 18.098 19.000 -0.424 0.000 0.810 160 A HN 0.502 nan 8.150 nan 0.000 0.446 161 F N 0.299 120.333 119.950 0.140 0.000 2.797 161 F HA 0.123 4.650 4.527 -0.001 0.000 0.302 161 F C 1.091 176.964 175.800 0.121 0.000 1.130 161 F CA 0.137 58.242 58.000 0.176 0.000 1.387 161 F CB 0.299 39.354 39.000 0.091 0.000 1.107 161 F HN 0.127 nan 8.300 nan 0.000 0.577 162 E N 1.133 121.466 120.200 0.221 0.000 2.159 162 E HA 0.188 4.537 4.350 -0.001 0.000 0.272 162 E C 1.045 177.708 176.600 0.104 0.000 1.138 162 E CA 0.626 57.110 56.400 0.140 0.000 0.915 162 E CB 0.274 30.030 29.700 0.092 0.000 1.028 162 E HN 0.524 nan 8.360 nan 0.000 0.423 163 G N 3.037 111.899 108.800 0.103 0.000 2.132 163 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.234 163 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.234 163 G C 0.207 175.140 174.900 0.055 0.000 0.989 163 G CA 0.171 45.310 45.100 0.064 0.000 0.676 163 G HN 0.816 nan 8.290 nan 0.000 0.522 164 A N -1.064 121.827 122.820 0.118 0.000 2.288 164 A HA 0.955 5.274 4.320 -0.001 0.000 0.328 164 A C -0.064 177.629 177.584 0.181 0.000 1.123 164 A CA -0.187 51.910 52.037 0.100 0.000 0.861 164 A CB 2.020 21.139 19.000 0.197 0.000 1.272 164 A HN 1.215 nan 8.150 nan 0.000 0.490 165 V N 0.975 120.987 119.914 0.163 0.000 2.680 165 V HA 0.465 4.584 4.120 -0.001 0.000 0.309 165 V C -0.516 175.696 176.094 0.196 0.000 1.052 165 V CA -0.280 62.124 62.300 0.174 0.000 0.908 165 V CB 1.622 33.543 31.823 0.163 0.000 1.001 165 V HN 0.708 nan 8.190 nan 0.000 0.431 166 I N 2.955 123.631 120.570 0.177 0.000 2.441 166 I HA 0.770 4.940 4.170 -0.001 0.000 0.295 166 I C 0.077 176.247 176.117 0.089 0.000 0.994 166 I CA -0.657 60.740 61.300 0.162 0.000 1.144 166 I CB 1.962 40.051 38.000 0.148 0.000 1.314 166 I HN 0.709 nan 8.210 nan 0.000 0.445 167 A N 5.607 128.474 122.820 0.078 0.000 2.311 167 A HA 0.406 4.725 4.320 -0.001 0.000 0.306 167 A C -1.221 176.374 177.584 0.019 0.000 1.189 167 A CA -0.399 51.662 52.037 0.041 0.000 0.791 167 A CB 0.595 19.612 19.000 0.028 0.000 1.172 167 A HN 0.622 nan 8.150 nan 0.000 0.481 168 Y N 3.100 123.349 120.300 -0.084 0.000 2.627 168 Y HA 0.416 4.966 4.550 -0.001 0.000 0.347 168 Y C -0.063 175.768 175.900 -0.116 0.000 1.099 168 Y CA -0.982 57.082 58.100 -0.060 0.000 1.408 168 Y CB 0.237 38.691 38.460 -0.011 0.000 1.247 168 Y HN 0.684 nan 8.280 nan 0.000 0.506 169 E N 7.254 127.065 120.200 -0.648 0.000 2.073 169 E HA 0.367 4.717 4.350 -0.001 0.000 0.269 169 E C -2.946 173.151 176.600 -0.839 0.000 0.917 169 E CA -2.698 53.268 56.400 -0.724 0.000 0.757 169 E CB 0.696 30.095 29.700 -0.502 0.000 1.111 169 E HN 0.325 nan 8.360 nan 0.000 0.410 170 P HA -0.092 nan 4.420 nan 0.000 0.261 170 P C 0.783 177.599 177.300 -0.807 0.000 1.203 170 P CA -0.117 62.403 63.100 -0.967 0.000 0.767 170 P CB 1.084 31.978 31.700 -1.344 0.000 0.785 171 V N 4.350 123.974 119.914 -0.483 0.000 2.469 171 V HA -0.184 3.935 4.120 -0.001 0.000 0.251 171 V C 1.988 177.949 176.094 -0.222 0.000 1.064 171 V CA 1.710 63.839 62.300 -0.285 0.000 1.066 171 V CB -1.288 30.465 31.823 -0.117 0.000 0.667 171 V HN 0.704 nan 8.190 nan 0.000 0.461 172 W N 0.212 121.495 121.300 -0.029 0.000 2.961 172 W HA 0.240 4.900 4.660 -0.001 0.000 0.240 172 W C 1.594 178.118 176.519 0.009 0.000 1.305 172 W CA 0.669 58.013 57.345 -0.002 0.000 1.465 172 W CB -0.624 28.844 29.460 0.015 0.000 1.135 172 W HN 0.313 nan 8.180 nan 0.000 0.688 173 A N 0.806 123.319 122.820 -0.511 0.000 2.288 173 A HA 0.267 4.586 4.320 -0.001 0.000 0.216 173 A C 0.781 178.249 177.584 -0.194 0.000 1.199 173 A CA -0.257 51.567 52.037 -0.355 0.000 0.891 173 A CB -0.341 18.296 19.000 -0.604 0.000 0.923 173 A HN 0.167 nan 8.150 nan 0.000 0.500 174 I N 0.778 121.229 120.570 -0.199 0.000 2.379 174 I HA 0.340 4.510 4.170 -0.001 0.000 0.290 174 I C 1.509 177.608 176.117 -0.029 0.000 1.063 174 I CA 0.697 61.927 61.300 -0.117 0.000 1.351 174 I CB 0.514 38.440 38.000 -0.124 0.000 1.410 174 I HN 0.395 nan 8.210 nan 0.000 0.505 175 G N 4.179 112.974 108.800 -0.007 0.000 2.180 175 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.263 175 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.263 175 G C 0.841 175.758 174.900 0.029 0.000 0.989 175 G CA 0.989 46.101 45.100 0.019 0.000 0.692 175 G HN 0.731 nan 8.290 nan 0.000 0.526 176 T N -4.172 110.400 114.554 0.030 0.000 3.021 176 T HA 0.451 4.800 4.350 -0.001 0.000 0.245 176 T C 2.405 177.140 174.700 0.059 0.000 1.028 176 T CA 1.840 63.974 62.100 0.056 0.000 1.139 176 T CB 0.372 69.292 68.868 0.086 0.000 0.884 176 T HN 2.028 nan 8.240 nan 0.000 0.457 177 G N 1.441 110.275 108.800 0.056 0.000 2.278 177 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.210 177 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.210 177 G C 0.064 175.017 174.900 0.088 0.000 1.000 177 G CA 0.040 45.175 45.100 0.059 0.000 0.635 177 G HN 0.825 nan 8.290 nan 0.000 0.495 178 K N 1.985 122.459 120.400 0.124 0.000 2.263 178 K HA 0.591 4.910 4.320 -0.001 0.000 0.282 178 K C 0.693 177.416 176.600 0.207 0.000 1.089 178 K CA 0.238 56.643 56.287 0.197 0.000 0.907 178 K CB 0.394 33.047 32.500 0.256 0.000 1.148 178 K HN 0.328 nan 8.250 nan 0.000 0.470 179 S N 2.345 118.164 115.700 0.199 0.000 2.666 179 S HA 0.590 5.060 4.470 -0.001 0.000 0.279 179 S C -0.080 174.708 174.600 0.314 0.000 1.149 179 S CA -1.093 57.235 58.200 0.212 0.000 1.020 179 S CB 1.170 64.511 63.200 0.234 0.000 1.127 179 S HN 0.686 nan 8.310 nan 0.000 0.537 180 A N 1.635 124.633 122.820 0.295 0.000 2.354 180 A HA 0.571 4.891 4.320 -0.001 0.000 0.269 180 A C 0.793 178.454 177.584 0.128 0.000 1.109 180 A CA -0.560 51.685 52.037 0.347 0.000 0.800 180 A CB -0.464 18.737 19.000 0.334 0.000 1.045 180 A HN 0.897 nan 8.150 nan 0.000 0.489 181 T N 0.895 115.531 114.554 0.136 0.000 2.903 181 T HA 0.246 4.595 4.350 -0.001 0.000 0.314 181 T C -1.758 172.929 174.700 -0.022 0.000 1.078 181 T CA -0.804 61.325 62.100 0.048 0.000 1.114 181 T CB 0.278 69.179 68.868 0.055 0.000 0.987 181 T HN 0.368 nan 8.240 nan 0.000 0.548 182 P HA -0.204 nan 4.420 nan 0.000 0.218 182 P C 1.693 178.956 177.300 -0.061 0.000 1.154 182 P CA 1.949 64.999 63.100 -0.083 0.000 0.872 182 P CB -0.311 31.362 31.700 -0.045 0.000 0.790 183 A N -0.589 122.222 122.820 -0.015 0.000 1.858 183 A HA -0.289 4.031 4.320 -0.001 0.000 0.216 183 A C 2.268 179.859 177.584 0.011 0.000 1.190 183 A CA 1.927 53.965 52.037 0.001 0.000 0.617 183 A CB -1.440 17.567 19.000 0.012 0.000 0.827 183 A HN 0.199 nan 8.150 nan 0.000 0.443 184 Q N -0.580 119.247 119.800 0.046 0.000 2.096 184 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 184 Q C 2.442 178.499 176.000 0.096 0.000 0.982 184 Q CA 1.573 57.438 55.803 0.104 0.000 0.850 184 Q CB -0.447 28.416 28.738 0.208 0.000 0.901 184 Q HN 0.692 nan 8.270 nan 0.000 0.422 185 A N 0.980 123.821 122.820 0.035 0.000 1.845 185 A HA -0.306 4.014 4.320 -0.001 0.000 0.215 185 A C 2.089 179.581 177.584 -0.153 0.000 1.195 185 A CA 1.862 53.883 52.037 -0.028 0.000 0.616 185 A CB -0.783 18.011 19.000 -0.344 0.000 0.832 185 A HN 0.351 nan 8.150 nan 0.000 0.443 186 Q N 0.096 119.788 119.800 -0.180 0.000 2.096 186 Q HA -0.065 4.275 4.340 -0.001 0.000 0.204 186 Q C 1.952 177.946 176.000 -0.008 0.000 0.982 186 Q CA 2.500 58.229 55.803 -0.124 0.000 0.850 186 Q CB -0.719 27.985 28.738 -0.057 0.000 0.901 186 Q HN 0.543 nan 8.270 nan 0.000 0.422 187 A N -0.193 122.630 122.820 0.004 0.000 1.892 187 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 187 A C 2.330 179.946 177.584 0.053 0.000 1.188 187 A CA 2.041 54.094 52.037 0.027 0.000 0.631 187 A CB -1.054 17.955 19.000 0.016 0.000 0.822 187 A HN 0.307 nan 8.150 nan 0.000 0.447 188 V N -0.533 119.380 119.914 -0.001 0.000 2.379 188 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 188 V C 2.301 178.425 176.094 0.051 0.000 1.044 188 V CA 1.980 64.242 62.300 -0.064 0.000 1.036 188 V CB -1.104 30.428 31.823 -0.485 0.000 0.664 188 V HN 0.693 nan 8.190 nan 0.000 0.453 189 H N -0.302 118.706 119.070 -0.104 0.000 2.387 189 H HA -0.178 4.378 4.556 -0.001 0.000 0.299 189 H C 2.396 177.719 175.328 -0.009 0.000 1.090 189 H CA 1.673 57.701 56.048 -0.032 0.000 1.332 189 H CB 0.234 29.997 29.762 0.001 0.000 1.386 189 H HN 0.241 nan 8.280 nan 0.000 0.516 190 K N 1.284 121.765 120.400 0.134 0.000 2.025 190 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 190 K C 2.010 178.649 176.600 0.065 0.000 1.049 190 K CA 1.030 57.361 56.287 0.074 0.000 0.933 190 K CB -0.821 31.716 32.500 0.062 0.000 0.714 190 K HN 0.084 nan 8.250 nan 0.000 0.438 191 F N 1.285 121.222 119.950 -0.021 0.000 2.027 191 F HA -0.243 4.283 4.527 -0.001 0.000 0.297 191 F C 1.855 177.644 175.800 -0.018 0.000 1.129 191 F CA 2.121 60.104 58.000 -0.028 0.000 1.195 191 F CB -0.692 38.272 39.000 -0.060 0.000 0.960 191 F HN 0.054 nan 8.300 nan 0.000 0.485 192 I N -0.035 120.382 120.570 -0.255 0.000 2.145 192 I HA -0.394 3.775 4.170 -0.001 0.000 0.244 192 I C 2.626 178.578 176.117 -0.274 0.000 1.075 192 I CA 1.946 63.064 61.300 -0.305 0.000 1.332 192 I CB -0.506 37.438 38.000 -0.094 0.000 1.033 192 I HN 0.158 nan 8.210 nan 0.000 0.410 193 R N 1.171 121.571 120.500 -0.166 0.000 2.070 193 R HA -0.188 4.151 4.340 -0.001 0.000 0.233 193 R C 1.943 178.136 176.300 -0.179 0.000 1.137 193 R CA 1.928 57.944 56.100 -0.140 0.000 0.945 193 R CB -0.479 29.782 30.300 -0.064 0.000 0.845 193 R HN 0.306 nan 8.270 nan 0.000 0.430 194 D N -0.924 119.366 120.400 -0.183 0.000 2.104 194 D HA -0.204 4.436 4.640 -0.001 0.000 0.194 194 D C 1.746 177.910 176.300 -0.228 0.000 0.994 194 D CA 1.634 55.532 54.000 -0.170 0.000 0.830 194 D CB -0.486 40.244 40.800 -0.117 0.000 0.959 194 D HN 0.429 nan 8.370 nan 0.000 0.452 195 H N -0.100 118.668 119.070 -0.503 0.000 2.518 195 H HA 0.012 4.568 4.556 -0.001 0.000 0.289 195 H C 1.912 177.034 175.328 -0.344 0.000 1.051 195 H CA 1.002 56.760 56.048 -0.484 0.000 1.280 195 H CB -0.068 29.201 29.762 -0.822 0.000 1.380 195 H HN 0.152 nan 8.280 nan 0.000 0.566 196 I N -1.048 119.310 120.570 -0.354 0.000 3.081 196 I HA 0.056 4.226 4.170 -0.001 0.000 0.274 196 I C 2.508 178.455 176.117 -0.283 0.000 1.178 196 I CA 0.626 61.691 61.300 -0.393 0.000 1.460 196 I CB -0.157 37.558 38.000 -0.474 0.000 1.137 196 I HN 0.286 nan 8.210 nan 0.000 0.443 197 A N 1.286 123.975 122.820 -0.219 0.000 2.024 197 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 197 A C 2.214 179.714 177.584 -0.141 0.000 1.164 197 A CA 1.541 53.487 52.037 -0.150 0.000 0.643 197 A CB -0.453 18.477 19.000 -0.117 0.000 0.806 197 A HN 0.318 nan 8.150 nan 0.000 0.451 198 K N -0.640 119.654 120.400 -0.178 0.000 2.209 198 K HA -0.056 4.263 4.320 -0.001 0.000 0.204 198 K C 1.626 178.138 176.600 -0.146 0.000 1.048 198 K CA 1.406 57.600 56.287 -0.155 0.000 0.940 198 K CB -0.155 32.232 32.500 -0.189 0.000 0.729 198 K HN 0.397 nan 8.250 nan 0.000 0.451 199 V N 0.084 119.894 119.914 -0.173 0.000 2.672 199 V HA -0.002 4.118 4.120 -0.001 0.000 0.242 199 V C 0.279 176.318 176.094 -0.093 0.000 1.059 199 V CA 0.661 62.882 62.300 -0.131 0.000 1.081 199 V CB 0.217 31.949 31.823 -0.152 0.000 0.752 199 V HN 0.242 nan 8.190 nan 0.000 0.472 200 D N -1.435 118.905 120.400 -0.100 0.000 2.738 200 D HA 0.450 5.089 4.640 -0.001 0.000 0.218 200 D C 0.406 176.663 176.300 -0.072 0.000 1.345 200 D CA 0.395 54.356 54.000 -0.065 0.000 0.943 200 D CB 2.142 42.919 40.800 -0.038 0.000 1.514 200 D HN 0.042 nan 8.370 nan 0.000 0.585 201 A N 4.060 126.845 122.820 -0.057 0.000 1.930 201 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 201 A C 1.813 179.374 177.584 -0.039 0.000 1.176 201 A CA 1.064 53.068 52.037 -0.055 0.000 0.632 201 A CB -0.381 18.593 19.000 -0.044 0.000 0.819 201 A HN 0.723 nan 8.150 nan 0.000 0.445 202 N N 0.170 118.855 118.700 -0.025 0.000 2.069 202 N HA -0.180 4.559 4.740 -0.001 0.000 0.191 202 N C 1.760 177.269 175.510 -0.003 0.000 1.031 202 N CA 1.897 54.941 53.050 -0.010 0.000 0.852 202 N CB -0.215 38.270 38.487 -0.005 0.000 1.018 202 N HN 0.450 nan 8.380 nan 0.000 0.423 203 I N 1.288 121.856 120.570 -0.003 0.000 2.315 203 I HA -0.171 3.998 4.170 -0.001 0.000 0.248 203 I C 2.493 178.602 176.117 -0.013 0.000 1.117 203 I CA 0.938 62.248 61.300 0.016 0.000 1.404 203 I CB -0.210 37.812 38.000 0.038 0.000 1.071 203 I HN 0.195 nan 8.210 nan 0.000 0.419 204 A N 0.114 122.897 122.820 -0.063 0.000 1.948 204 A HA -0.244 4.075 4.320 -0.001 0.000 0.220 204 A C 2.138 179.699 177.584 -0.039 0.000 1.177 204 A CA 1.752 53.737 52.037 -0.086 0.000 0.636 204 A CB -0.480 18.457 19.000 -0.104 0.000 0.815 204 A HN 0.375 nan 8.150 nan 0.000 0.449 205 E N -0.245 119.943 120.200 -0.019 0.000 2.150 205 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 205 E C 1.966 178.577 176.600 0.019 0.000 0.985 205 E CA 1.593 57.992 56.400 -0.001 0.000 0.814 205 E CB -0.300 29.400 29.700 0.001 0.000 0.752 205 E HN 0.989 nan 8.360 nan 0.000 0.466 206 Q N -0.369 119.450 119.800 0.031 0.000 2.319 206 Q HA 0.171 4.510 4.340 -0.001 0.000 0.202 206 Q C 0.546 176.592 176.000 0.077 0.000 0.896 206 Q CA -0.029 55.807 55.803 0.054 0.000 0.942 206 Q CB 0.172 28.943 28.738 0.056 0.000 1.083 206 Q HN -0.084 nan 8.270 nan 0.000 0.510 207 V N 2.547 122.505 119.914 0.073 0.000 2.488 207 V HA 0.189 4.308 4.120 -0.001 0.000 0.277 207 V C -0.113 176.037 176.094 0.094 0.000 1.046 207 V CA -0.694 61.672 62.300 0.110 0.000 0.986 207 V CB 0.539 32.423 31.823 0.102 0.000 0.989 207 V HN 0.348 nan 8.190 nan 0.000 0.475 208 I N 7.885 128.524 120.570 0.115 0.000 2.471 208 I HA 0.226 4.396 4.170 -0.001 0.000 0.286 208 I C 0.110 176.279 176.117 0.088 0.000 1.079 208 I CA 0.458 61.818 61.300 0.100 0.000 1.398 208 I CB 0.594 38.661 38.000 0.112 0.000 1.403 208 I HN 0.444 nan 8.210 nan 0.000 0.530 209 I N 6.728 127.339 120.570 0.067 0.000 2.502 209 I HA 0.246 4.416 4.170 -0.001 0.000 0.276 209 I C 0.083 176.243 176.117 0.073 0.000 1.057 209 I CA -0.544 60.761 61.300 0.007 0.000 1.163 209 I CB 0.828 38.775 38.000 -0.089 0.000 1.288 209 I HN 0.542 nan 8.210 nan 0.000 0.479 210 Q N 3.608 123.456 119.800 0.081 0.000 2.354 210 Q HA 0.269 4.608 4.340 -0.001 0.000 0.244 210 Q C -1.056 175.108 176.000 0.274 0.000 0.969 210 Q CA -0.264 55.621 55.803 0.138 0.000 0.885 210 Q CB 1.744 30.539 28.738 0.094 0.000 1.241 210 Q HN 0.485 nan 8.270 nan 0.000 0.461 211 Y N -0.049 120.408 120.300 0.261 0.000 2.361 211 Y HA 0.626 5.176 4.550 -0.001 0.000 0.332 211 Y C -0.177 175.924 175.900 0.334 0.000 1.101 211 Y CA -0.396 57.937 58.100 0.389 0.000 1.137 211 Y CB 1.478 40.166 38.460 0.380 0.000 1.207 211 Y HN 0.621 nan 8.280 nan 0.000 0.463 212 G N 1.037 109.327 108.800 -0.850 0.000 2.672 212 G HA2 0.563 4.523 3.960 -0.001 0.000 0.292 212 G HA3 0.563 4.523 3.960 -0.001 0.000 0.292 212 G C -0.849 173.523 174.900 -0.880 0.000 1.375 212 G CA -0.688 44.071 45.100 -0.568 0.000 0.890 212 G HN 1.429 nan 8.290 nan 0.000 0.476 213 G N -0.603 107.943 108.800 -0.423 0.000 3.071 213 G HA2 0.373 4.332 3.960 -0.001 0.000 0.620 213 G HA3 0.373 4.332 3.960 -0.001 0.000 0.620 213 G C 0.295 175.143 174.900 -0.086 0.000 1.204 213 G CA 0.196 45.110 45.100 -0.310 0.000 1.200 213 G HN 1.862 nan 8.290 nan 0.000 0.530 214 S N -1.585 114.092 115.700 -0.037 0.000 3.348 214 S HA -0.151 4.318 4.470 -0.001 0.000 0.366 214 S C 0.834 175.466 174.600 0.053 0.000 0.953 214 S CA 1.065 59.275 58.200 0.016 0.000 1.255 214 S CB -0.982 62.237 63.200 0.031 0.000 0.906 214 S HN 2.179 nan 8.310 nan 0.000 0.495 215 V N 1.806 121.739 119.914 0.032 0.000 2.539 215 V HA 0.822 4.941 4.120 -0.001 0.000 0.292 215 V C -0.086 175.963 176.094 -0.075 0.000 1.045 215 V CA 0.117 62.402 62.300 -0.026 0.000 0.945 215 V CB 1.884 33.661 31.823 -0.077 0.000 0.993 215 V HN 0.799 nan 8.190 nan 0.000 0.464 216 N N 4.311 122.942 118.700 -0.114 0.000 3.364 216 N HA 0.625 5.364 4.740 -0.001 0.000 0.294 216 N C 0.257 175.697 175.510 -0.117 0.000 1.562 216 N CA -0.189 52.811 53.050 -0.083 0.000 0.862 216 N CB 1.128 39.591 38.487 -0.040 0.000 1.691 216 N HN 0.654 nan 8.380 nan 0.000 0.572 217 A N -0.247 122.526 122.820 -0.079 0.000 2.014 217 A HA 0.032 4.351 4.320 -0.001 0.000 0.218 217 A C 1.697 179.242 177.584 -0.065 0.000 1.163 217 A CA 1.617 53.605 52.037 -0.083 0.000 0.652 217 A CB -1.239 17.727 19.000 -0.058 0.000 0.808 217 A HN 0.583 nan 8.150 nan 0.000 0.449 218 S N 1.731 117.404 115.700 -0.046 0.000 2.348 218 S HA -0.181 4.288 4.470 -0.001 0.000 0.221 218 S C 1.686 176.270 174.600 -0.028 0.000 1.033 218 S CA 1.628 59.811 58.200 -0.027 0.000 1.010 218 S CB -0.484 62.707 63.200 -0.014 0.000 0.891 218 S HN 0.924 nan 8.310 nan 0.000 0.442 219 N N 1.801 120.477 118.700 -0.040 0.000 2.336 219 N HA 0.288 5.028 4.740 -0.001 0.000 0.189 219 N C 1.221 176.699 175.510 -0.052 0.000 1.113 219 N CA 0.743 53.777 53.050 -0.027 0.000 0.858 219 N CB -0.487 37.997 38.487 -0.004 0.000 0.970 219 N HN 0.318 nan 8.380 nan 0.000 0.471 220 A N 0.977 123.709 122.820 -0.146 0.000 1.883 220 A HA 0.032 4.351 4.320 -0.001 0.000 0.217 220 A C 2.421 180.053 177.584 0.080 0.000 1.186 220 A CA 2.099 53.996 52.037 -0.234 0.000 0.624 220 A CB -1.143 17.672 19.000 -0.308 0.000 0.822 220 A HN 0.445 nan 8.150 nan 0.000 0.444 221 A N -0.281 122.582 122.820 0.071 0.000 1.873 221 A HA -0.115 4.204 4.320 -0.001 0.000 0.215 221 A C 1.886 179.564 177.584 0.155 0.000 1.186 221 A CA 1.838 53.959 52.037 0.139 0.000 0.616 221 A CB -0.550 18.494 19.000 0.073 0.000 0.823 221 A HN 0.536 nan 8.150 nan 0.000 0.442 222 E N 0.086 120.341 120.200 0.091 0.000 2.110 222 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 222 E C 1.862 178.505 176.600 0.072 0.000 0.988 222 E CA 1.054 57.489 56.400 0.058 0.000 0.804 222 E CB -0.296 29.422 29.700 0.030 0.000 0.745 222 E HN 0.605 nan 8.360 nan 0.000 0.458 223 L N -0.614 120.697 121.223 0.146 0.000 2.156 223 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 223 L C 1.942 178.934 176.870 0.203 0.000 1.095 223 L CA 0.523 55.454 54.840 0.151 0.000 0.770 223 L CB -0.121 42.104 42.059 0.277 0.000 0.914 223 L HN 0.138 nan 8.230 nan 0.000 0.439 224 F N 0.499 120.568 119.950 0.199 0.000 2.604 224 F HA -0.001 4.526 4.527 -0.001 0.000 0.298 224 F C 2.220 177.976 175.800 -0.073 0.000 1.131 224 F CA 0.464 58.492 58.000 0.047 0.000 1.457 224 F CB -0.162 38.938 39.000 0.167 0.000 1.095 224 F HN -0.018 nan 8.300 nan 0.000 0.574 225 A N -0.586 122.161 122.820 -0.122 0.000 2.216 225 A HA -0.042 4.277 4.320 -0.001 0.000 0.214 225 A C 1.255 178.547 177.584 -0.487 0.000 1.160 225 A CA 0.418 52.310 52.037 -0.241 0.000 0.725 225 A CB -0.472 18.464 19.000 -0.107 0.000 0.784 225 A HN 0.257 nan 8.150 nan 0.000 0.472 226 Q N -1.052 118.459 119.800 -0.481 0.000 2.256 226 Q HA 0.306 4.645 4.340 -0.001 0.000 0.232 226 Q C 0.311 175.929 176.000 -0.636 0.000 0.965 226 Q CA -0.104 55.377 55.803 -0.536 0.000 0.908 226 Q CB 0.456 29.040 28.738 -0.257 0.000 1.209 226 Q HN 0.671 nan 8.270 nan 0.000 0.489 227 H N -0.546 118.416 119.070 -0.179 0.000 2.448 227 H HA 0.069 4.624 4.556 -0.001 0.000 0.292 227 H C 0.225 175.474 175.328 -0.133 0.000 1.035 227 H CA 0.801 56.758 56.048 -0.151 0.000 1.349 227 H CB 0.583 30.288 29.762 -0.095 0.000 1.425 227 H HN 0.473 nan 8.280 nan 0.000 0.539 228 D N 0.498 120.893 120.400 -0.009 0.000 2.402 228 D HA 0.096 4.735 4.640 -0.001 0.000 0.216 228 D C -0.367 175.965 176.300 0.054 0.000 1.128 228 D CA 0.187 54.204 54.000 0.028 0.000 0.833 228 D CB 0.962 41.820 40.800 0.096 0.000 0.971 228 D HN 0.076 nan 8.370 nan 0.000 0.503 229 V N 2.290 122.116 119.914 -0.147 0.000 2.334 229 V HA 0.064 4.184 4.120 -0.001 0.000 0.267 229 V C 0.598 176.592 176.094 -0.167 0.000 1.040 229 V CA -0.226 61.983 62.300 -0.152 0.000 0.866 229 V CB 1.523 33.138 31.823 -0.348 0.000 1.019 229 V HN -0.075 nan 8.190 nan 0.000 0.468 230 D N 3.803 124.215 120.400 0.020 0.000 2.339 230 D HA 0.359 4.999 4.640 -0.001 0.000 0.217 230 D C 0.933 177.323 176.300 0.149 0.000 1.050 230 D CA 1.052 55.092 54.000 0.067 0.000 0.856 230 D CB 1.201 42.045 40.800 0.075 0.000 0.922 230 D HN 0.750 nan 8.370 nan 0.000 0.518 231 G N -0.513 108.286 108.800 -0.001 0.000 2.351 231 G HA2 0.290 4.249 3.960 -0.001 0.000 0.279 231 G HA3 0.290 4.249 3.960 -0.001 0.000 0.279 231 G C -1.826 172.821 174.900 -0.422 0.000 1.297 231 G CA -1.017 43.986 45.100 -0.161 0.000 0.886 231 G HN -0.003 nan 8.290 nan 0.000 0.493 232 F N -0.925 119.097 119.950 0.119 0.000 2.613 232 F HA 0.718 5.244 4.527 -0.001 0.000 0.310 232 F C -0.425 175.430 175.800 0.092 0.000 1.085 232 F CA -0.750 57.333 58.000 0.138 0.000 0.945 232 F CB 2.370 41.446 39.000 0.126 0.000 1.298 232 F HN 0.444 nan 8.300 nan 0.000 0.455 233 L N 3.801 125.189 121.223 0.274 0.000 2.337 233 L HA 0.658 4.997 4.340 -0.001 0.000 0.269 233 L C -1.257 175.705 176.870 0.153 0.000 1.018 233 L CA -0.464 54.475 54.840 0.164 0.000 0.876 233 L CB 0.686 42.795 42.059 0.083 0.000 1.236 233 L HN 0.343 nan 8.230 nan 0.000 0.436 234 V N 5.228 125.264 119.914 0.205 0.000 2.432 234 V HA 0.620 4.740 4.120 -0.001 0.000 0.275 234 V C 0.899 177.047 176.094 0.091 0.000 1.043 234 V CA 0.277 62.678 62.300 0.168 0.000 0.925 234 V CB 0.672 32.690 31.823 0.324 0.000 0.985 234 V HN 0.825 nan 8.190 nan 0.000 0.466 235 G N 3.133 111.960 108.800 0.046 0.000 2.571 235 G HA2 0.282 4.242 3.960 -0.001 0.000 0.225 235 G HA3 0.282 4.242 3.960 -0.001 0.000 0.225 235 G C 1.373 176.259 174.900 -0.025 0.000 1.731 235 G CA 0.601 45.715 45.100 0.024 0.000 0.858 235 G HN 0.860 nan 8.290 nan 0.000 0.611 236 G N 1.296 110.082 108.800 -0.023 0.000 2.553 236 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.218 236 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.218 236 G C 2.029 176.881 174.900 -0.081 0.000 1.195 236 G CA 2.144 47.214 45.100 -0.050 0.000 0.779 236 G HN 0.915 nan 8.290 nan 0.000 0.577 237 A N 0.347 123.142 122.820 -0.042 0.000 2.186 237 A HA 0.053 4.373 4.320 -0.001 0.000 0.219 237 A C 2.603 180.148 177.584 -0.066 0.000 1.159 237 A CA 2.057 54.081 52.037 -0.020 0.000 0.680 237 A CB -0.445 18.584 19.000 0.048 0.000 0.787 237 A HN 0.330 nan 8.150 nan 0.000 0.467 238 S N -0.260 115.300 115.700 -0.233 0.000 2.370 238 S HA -0.120 4.350 4.470 -0.001 0.000 0.226 238 S C 1.480 175.698 174.600 -0.637 0.000 1.033 238 S CA 1.332 59.146 58.200 -0.643 0.000 1.011 238 S CB -0.225 62.694 63.200 -0.469 0.000 0.852 238 S HN 0.442 nan 8.310 nan 0.000 0.457 239 L N 0.900 121.826 121.223 -0.495 0.000 2.552 239 L HA 0.245 4.584 4.340 -0.001 0.000 0.227 239 L C 0.684 177.356 176.870 -0.330 0.000 1.146 239 L CA 1.203 55.724 54.840 -0.531 0.000 0.858 239 L CB -1.007 40.782 42.059 -0.451 0.000 0.969 239 L HN 0.182 nan 8.230 nan 0.000 0.451 240 K N 0.021 120.300 120.400 -0.202 0.000 2.185 240 K HA 0.410 4.730 4.320 -0.001 0.000 0.240 240 K C -2.225 174.348 176.600 -0.045 0.000 0.983 240 K CA -1.843 54.377 56.287 -0.112 0.000 0.873 240 K CB 1.177 33.635 32.500 -0.071 0.000 1.118 240 K HN -0.196 nan 8.250 nan 0.000 0.441 244 F N 2.008 121.914 119.950 -0.073 0.000 2.095 244 F HA -0.149 4.378 4.527 -0.001 0.000 0.298 244 F C 1.867 177.634 175.800 -0.055 0.000 1.104 244 F CA 2.000 59.962 58.000 -0.063 0.000 1.232 244 F CB -0.340 38.630 39.000 -0.050 0.000 0.987 244 F HN -0.004 nan 8.300 nan 0.000 0.475 245 V N 0.359 120.236 119.914 -0.061 0.000 2.490 245 V HA -0.286 3.834 4.120 -0.001 0.000 0.250 245 V C 2.130 178.121 176.094 -0.173 0.000 1.061 245 V CA 2.038 64.243 62.300 -0.157 0.000 1.064 245 V CB -0.734 31.056 31.823 -0.055 0.000 0.670 245 V HN 0.300 nan 8.190 nan 0.000 0.461 246 D N 0.307 120.634 120.400 -0.122 0.000 2.097 246 D HA -0.135 4.505 4.640 -0.001 0.000 0.195 246 D C 2.092 178.296 176.300 -0.160 0.000 0.989 246 D CA 1.460 55.392 54.000 -0.114 0.000 0.827 246 D CB -0.142 40.611 40.800 -0.078 0.000 0.966 246 D HN 0.416 nan 8.370 nan 0.000 0.456 247 I N 0.974 121.420 120.570 -0.207 0.000 2.264 247 I HA -0.240 3.930 4.170 -0.001 0.000 0.248 247 I C 2.484 178.430 176.117 -0.285 0.000 1.111 247 I CA 0.793 61.937 61.300 -0.259 0.000 1.382 247 I CB -0.159 37.668 38.000 -0.289 0.000 1.060 247 I HN -0.047 nan 8.210 nan 0.000 0.418 248 I N 0.659 121.009 120.570 -0.366 0.000 2.315 248 I HA -0.264 3.905 4.170 -0.001 0.000 0.248 248 I C 1.954 177.923 176.117 -0.246 0.000 1.117 248 I CA 1.657 62.751 61.300 -0.344 0.000 1.404 248 I CB -0.462 37.299 38.000 -0.398 0.000 1.071 248 I HN 0.296 nan 8.210 nan 0.000 0.419 249 N N 0.756 119.341 118.700 -0.192 0.000 2.244 249 N HA -0.114 4.626 4.740 -0.001 0.000 0.183 249 N C 1.965 177.394 175.510 -0.134 0.000 1.016 249 N CA 1.018 53.987 53.050 -0.135 0.000 0.866 249 N CB -0.143 38.286 38.487 -0.097 0.000 0.980 249 N HN 0.311 nan 8.380 nan 0.000 0.430 250 A N 1.194 123.927 122.820 -0.146 0.000 1.908 250 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 250 A C 2.321 179.774 177.584 -0.218 0.000 1.181 250 A CA 1.803 53.777 52.037 -0.106 0.000 0.627 250 A CB -0.909 18.049 19.000 -0.071 0.000 0.818 250 A HN 0.345 nan 8.150 nan 0.000 0.445 251 A N -0.777 121.753 122.820 -0.484 0.000 1.898 251 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 251 A C 2.061 179.370 177.584 -0.458 0.000 1.181 251 A CA 1.635 53.040 52.037 -1.052 0.000 0.620 251 A CB -0.520 17.913 19.000 -0.944 0.000 0.819 251 A HN 0.626 nan 8.150 nan 0.000 0.442 252 E N -0.163 119.885 120.200 -0.254 0.000 2.023 252 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 252 E C 2.242 178.823 176.600 -0.031 0.000 1.003 252 E CA 1.189 57.518 56.400 -0.118 0.000 0.809 252 E CB -0.222 29.422 29.700 -0.093 0.000 0.755 252 E HN 0.518 nan 8.360 nan 0.000 0.449 253 A N 0.957 123.761 122.820 -0.026 0.000 1.930 253 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 253 A C 2.306 179.925 177.584 0.057 0.000 1.175 253 A CA 1.658 53.703 52.037 0.014 0.000 0.627 253 A CB -0.522 18.480 19.000 0.004 0.000 0.815 253 A HN 0.382 nan 8.150 nan 0.000 0.443 254 A N -0.110 122.772 122.820 0.102 0.000 1.898 254 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 254 A C 2.148 179.846 177.584 0.190 0.000 1.181 254 A CA 1.875 54.022 52.037 0.184 0.000 0.620 254 A CB -0.423 18.811 19.000 0.390 0.000 0.819 254 A HN 0.358 nan 8.150 nan 0.000 0.442 255 K N 0.227 120.767 120.400 0.233 0.000 2.113 255 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 255 K C 0.543 177.210 176.600 0.111 0.000 1.047 255 K CA 1.717 58.118 56.287 0.189 0.000 0.928 255 K CB -0.238 32.351 32.500 0.148 0.000 0.716 255 K HN 0.634 nan 8.250 nan 0.000 0.446 256 Q N 0.510 120.360 119.800 0.084 0.000 2.526 256 Q HA 0.298 4.638 4.340 -0.001 0.000 0.353 256 Q C -0.535 175.496 176.000 0.052 0.000 0.977 256 Q CA -0.465 55.376 55.803 0.063 0.000 1.027 256 Q CB 1.138 29.908 28.738 0.052 0.000 1.272 256 Q HN 0.195 nan 8.270 nan 0.000 0.420 257 A N 0.000 122.853 122.820 0.055 0.000 2.254 257 A HA 0.000 nan 4.320 nan 0.000 0.244 257 A CA 0.000 52.062 52.037 0.042 0.000 0.836 257 A CB 0.000 19.022 19.000 0.036 0.000 0.831 257 A HN 0.000 8.165 8.150 0.025 0.000 0.486