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 3lfn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AXXXXXXXXX HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.152 55.300 -0.246 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 2 E N 1.525 121.681 120.200 -0.074 0.000 2.130 2 E HA -0.133 4.218 4.350 0.002 0.000 0.196 2 E C 0.446 176.976 176.600 -0.115 0.000 0.998 2 E CA 2.461 58.816 56.400 -0.075 0.000 0.806 2 E CB -0.369 29.287 29.700 -0.073 0.000 0.738 2 E HN 0.816 nan 8.360 nan 0.000 0.459 3 N N -1.041 117.531 118.700 -0.212 0.000 2.461 3 N HA 0.099 4.840 4.740 0.002 0.000 0.188 3 N C -0.709 174.450 175.510 -0.585 0.000 1.134 3 N CA 0.081 52.882 53.050 -0.415 0.000 0.878 3 N CB 0.262 38.425 38.487 -0.541 0.000 0.972 3 N HN 0.017 nan 8.380 nan 0.000 0.456 4 F N 0.324 120.218 119.950 -0.094 0.000 2.561 4 F HA 0.370 4.898 4.527 0.001 0.000 0.321 4 F C -0.244 175.509 175.800 -0.078 0.000 1.065 4 F CA -1.271 56.680 58.000 -0.082 0.000 0.934 4 F CB 1.558 40.503 39.000 -0.091 0.000 1.215 4 F HN -0.133 nan 8.300 nan 0.000 0.471 5 Q N 1.281 121.165 119.800 0.141 0.000 2.330 5 Q HA 0.503 4.844 4.340 0.002 0.000 0.269 5 Q C -1.515 174.513 176.000 0.047 0.000 1.022 5 Q CA -1.198 54.639 55.803 0.055 0.000 0.796 5 Q CB 2.336 31.087 28.738 0.021 0.000 1.271 5 Q HN 0.511 nan 8.270 nan 0.000 0.450 6 K N 1.585 121.987 120.400 0.003 0.000 2.368 6 K HA 0.073 4.394 4.320 0.002 0.000 0.282 6 K C 0.769 177.392 176.600 0.038 0.000 1.035 6 K CA 0.110 56.397 56.287 0.001 0.000 0.973 6 K CB 1.339 33.786 32.500 -0.089 0.000 0.957 6 K HN 0.664 nan 8.250 nan 0.000 0.474 7 V N 0.446 120.394 119.914 0.056 0.000 3.085 7 V HA 0.116 4.237 4.120 0.002 0.000 0.245 7 V C 0.120 176.251 176.094 0.061 0.000 1.114 7 V CA 0.653 62.974 62.300 0.034 0.000 1.108 7 V CB -0.359 31.457 31.823 -0.011 0.000 0.798 7 V HN 0.954 nan 8.190 nan 0.000 0.471 8 E N -0.515 119.751 120.200 0.110 0.000 2.417 8 E HA 0.350 4.701 4.350 0.002 0.000 0.280 8 E C -1.445 175.248 176.600 0.156 0.000 1.112 8 E CA -0.985 55.485 56.400 0.118 0.000 0.863 8 E CB 1.059 30.795 29.700 0.061 0.000 1.346 8 E HN 0.074 nan 8.360 nan 0.000 0.443 9 K N 1.478 121.905 120.400 0.044 0.000 2.263 9 K HA 0.322 4.644 4.320 0.002 0.000 0.282 9 K C 0.641 177.172 176.600 -0.115 0.000 1.089 9 K CA -0.179 55.996 56.287 -0.187 0.000 0.907 9 K CB 0.470 32.820 32.500 -0.250 0.000 1.148 9 K HN 0.487 nan 8.250 nan 0.000 0.470 10 I N 1.955 122.470 120.570 -0.090 0.000 2.226 10 I HA -0.164 4.007 4.170 0.002 0.000 0.245 10 I C 1.205 177.284 176.117 -0.064 0.000 1.100 10 I CA 1.322 62.614 61.300 -0.013 0.000 1.374 10 I CB 0.069 38.101 38.000 0.052 0.000 1.057 10 I HN 0.840 nan 8.210 nan 0.000 0.413 11 G N -0.260 108.462 108.800 -0.131 0.000 2.317 11 G HA2 0.172 4.134 3.960 0.002 0.000 0.293 11 G HA3 0.172 4.134 3.960 0.002 0.000 0.293 11 G C -1.686 173.125 174.900 -0.149 0.000 1.287 11 G CA -0.712 44.315 45.100 -0.121 0.000 0.850 11 G HN -0.047 nan 8.290 nan 0.000 0.515 12 E N 0.538 120.669 120.200 -0.115 0.000 2.102 12 E HA 0.516 4.867 4.350 0.002 0.000 0.263 12 E C 0.658 177.204 176.600 -0.089 0.000 0.894 12 E CA -0.285 56.051 56.400 -0.107 0.000 0.746 12 E CB 1.306 30.949 29.700 -0.096 0.000 1.129 12 E HN 0.822 nan 8.360 nan 0.000 0.416 13 G N 1.407 110.163 108.800 -0.074 0.000 2.553 13 G HA2 0.141 4.103 3.960 0.002 0.000 0.278 13 G HA3 0.141 4.103 3.960 0.002 0.000 0.278 13 G C 0.862 175.719 174.900 -0.072 0.000 1.349 13 G CA -0.185 44.880 45.100 -0.057 0.000 1.037 13 G HN 0.322 nan 8.290 nan 0.000 0.508 14 T N -0.990 113.524 114.554 -0.066 0.000 2.857 14 T HA -0.059 4.292 4.350 0.002 0.000 0.266 14 T C 0.603 175.108 174.700 -0.324 0.000 1.048 14 T CA 1.253 63.238 62.100 -0.192 0.000 1.139 14 T CB -0.174 68.580 68.868 -0.191 0.000 0.874 14 T HN 0.358 nan 8.240 nan 0.000 0.455 15 Y N 1.917 122.188 120.300 -0.047 0.000 2.723 15 Y HA 0.534 5.085 4.550 0.003 0.000 0.374 15 Y C 1.169 177.042 175.900 -0.044 0.000 1.062 15 Y CA -0.298 57.776 58.100 -0.043 0.000 1.321 15 Y CB 0.180 38.622 38.460 -0.029 0.000 1.405 15 Y HN 0.461 nan 8.280 nan 0.000 0.583 16 G N -0.764 108.048 108.800 0.020 0.000 2.549 16 G HA2 -0.104 3.857 3.960 0.002 0.000 0.404 16 G HA3 -0.104 3.857 3.960 0.002 0.000 0.404 16 G C -1.101 173.797 174.900 -0.003 0.000 1.292 16 G CA -0.859 44.243 45.100 0.004 0.000 0.935 16 G HN 0.201 nan 8.290 nan 0.000 0.512 17 V N -0.662 119.261 119.914 0.015 0.000 2.785 17 V HA 0.629 4.750 4.120 0.002 0.000 0.300 17 V C 0.829 176.926 176.094 0.004 0.000 1.062 17 V CA -0.571 61.707 62.300 -0.037 0.000 1.029 17 V CB 1.418 33.208 31.823 -0.055 0.000 1.024 17 V HN 1.085 nan 8.190 nan 0.000 0.477 18 V N 3.144 122.985 119.914 -0.121 0.000 2.487 18 V HA 0.519 4.640 4.120 0.002 0.000 0.298 18 V C -1.055 174.959 176.094 -0.135 0.000 1.028 18 V CA -0.606 61.682 62.300 -0.021 0.000 0.860 18 V CB 1.189 33.003 31.823 -0.016 0.000 0.991 18 V HN 0.750 nan 8.190 nan 0.000 0.427 19 Y N 1.949 122.283 120.300 0.055 0.000 2.524 19 Y HA 0.501 5.052 4.550 0.002 0.000 0.344 19 Y C 0.274 176.208 175.900 0.056 0.000 1.012 19 Y CA -0.922 57.207 58.100 0.049 0.000 1.068 19 Y CB 2.059 40.541 38.460 0.037 0.000 1.249 19 Y HN 0.474 nan 8.280 nan 0.000 0.468 20 K N 2.160 122.679 120.400 0.199 0.000 2.285 20 K HA 0.723 5.044 4.320 0.002 0.000 0.286 20 K C -1.127 175.488 176.600 0.026 0.000 1.072 20 K CA -0.175 56.145 56.287 0.055 0.000 0.913 20 K CB 0.239 32.688 32.500 -0.084 0.000 1.067 20 K HN 0.777 nan 8.250 nan 0.000 0.479 21 A N 4.521 127.346 122.820 0.008 0.000 2.374 21 A HA 0.510 4.831 4.320 0.002 0.000 0.317 21 A C -1.069 176.559 177.584 0.074 0.000 1.094 21 A CA -0.912 51.152 52.037 0.045 0.000 0.765 21 A CB 1.247 20.265 19.000 0.029 0.000 1.268 21 A HN 0.854 nan 8.150 nan 0.000 0.438 22 R N 1.573 122.135 120.500 0.103 0.000 2.393 22 R HA 0.311 4.652 4.340 0.002 0.000 0.310 22 R C -0.564 175.816 176.300 0.134 0.000 0.968 22 R CA -0.615 55.537 56.100 0.085 0.000 0.867 22 R CB 0.756 31.066 30.300 0.017 0.000 1.124 22 R HN 0.837 nan 8.270 nan 0.000 0.450 23 N N 2.478 121.224 118.700 0.076 0.000 2.467 23 N HA 0.064 4.806 4.740 0.002 0.000 0.262 23 N C 0.019 175.443 175.510 -0.144 0.000 1.234 23 N CA 0.139 53.108 53.050 -0.135 0.000 0.952 23 N CB 1.263 39.675 38.487 -0.126 0.000 1.158 23 N HN 0.582 nan 8.380 nan 0.000 0.463 24 K N 0.968 121.233 120.400 -0.225 0.000 2.190 24 K HA 0.073 4.394 4.320 0.002 0.000 0.202 24 K C 1.735 178.261 176.600 -0.124 0.000 1.045 24 K CA 0.719 56.917 56.287 -0.149 0.000 0.976 24 K CB -0.190 32.216 32.500 -0.156 0.000 0.849 24 K HN 0.525 nan 8.250 nan 0.000 0.468 25 L N 0.135 121.266 121.223 -0.153 0.000 2.046 25 L HA -0.073 4.269 4.340 0.002 0.000 0.208 25 L C 2.359 179.181 176.870 -0.079 0.000 1.077 25 L CA 1.984 56.758 54.840 -0.111 0.000 0.747 25 L CB -1.396 40.592 42.059 -0.119 0.000 0.896 25 L HN 0.101 nan 8.230 nan 0.000 0.432 26 T N -4.460 110.047 114.554 -0.079 0.000 3.039 26 T HA 0.426 4.777 4.350 0.002 0.000 0.250 26 T C 1.661 176.344 174.700 -0.029 0.000 1.052 26 T CA 0.495 62.569 62.100 -0.043 0.000 1.125 26 T CB 0.149 69.001 68.868 -0.027 0.000 0.908 26 T HN 0.710 nan 8.240 nan 0.000 0.473 27 G N 1.201 109.979 108.800 -0.037 0.000 2.176 27 G HA2 -0.249 3.712 3.960 0.002 0.000 0.253 27 G HA3 -0.249 3.712 3.960 0.002 0.000 0.253 27 G C -0.072 174.828 174.900 -0.000 0.000 0.979 27 G CA 0.275 45.362 45.100 -0.021 0.000 0.641 27 G HN 0.852 nan 8.290 nan 0.000 0.530 28 E N 0.641 120.849 120.200 0.014 0.000 2.415 28 E HA 0.437 4.788 4.350 0.002 0.000 0.262 28 E C 0.829 177.460 176.600 0.052 0.000 1.038 28 E CA 0.288 56.714 56.400 0.042 0.000 0.921 28 E CB 1.128 30.864 29.700 0.061 0.000 0.950 28 E HN 1.233 nan 8.360 nan 0.000 0.438 29 V N 2.870 122.804 119.914 0.033 0.000 2.427 29 V HA 0.730 4.851 4.120 0.002 0.000 0.286 29 V C -0.429 175.689 176.094 0.040 0.000 1.034 29 V CA -0.554 61.725 62.300 -0.035 0.000 0.893 29 V CB 1.405 33.106 31.823 -0.203 0.000 0.982 29 V HN 0.463 nan 8.190 nan 0.000 0.452 30 V N 3.942 123.888 119.914 0.054 0.000 3.160 30 V HA 0.904 5.025 4.120 0.002 0.000 0.310 30 V C 0.189 176.392 176.094 0.182 0.000 1.181 30 V CA -0.161 62.232 62.300 0.155 0.000 1.047 30 V CB 2.510 34.423 31.823 0.150 0.000 1.068 30 V HN 1.375 nan 8.190 nan 0.000 0.441 31 A N 3.321 126.297 122.820 0.260 0.000 2.256 31 A HA 0.739 5.061 4.320 0.002 0.000 0.317 31 A C -0.928 176.778 177.584 0.203 0.000 1.318 31 A CA -0.268 51.932 52.037 0.272 0.000 0.894 31 A CB 0.279 19.451 19.000 0.288 0.000 1.165 31 A HN 0.726 nan 8.150 nan 0.000 0.525 32 L N 2.771 124.075 121.223 0.136 0.000 2.272 32 L HA 0.439 4.780 4.340 0.002 0.000 0.289 32 L C 0.123 177.117 176.870 0.207 0.000 1.032 32 L CA -0.468 54.418 54.840 0.077 0.000 0.810 32 L CB 1.386 43.386 42.059 -0.098 0.000 1.205 32 L HN 0.755 nan 8.230 nan 0.000 0.422 33 K N 5.312 125.842 120.400 0.216 0.000 2.316 33 K HA 0.292 4.613 4.320 0.002 0.000 0.267 33 K C -0.680 175.986 176.600 0.110 0.000 1.025 33 K CA -0.612 55.794 56.287 0.198 0.000 0.896 33 K CB 0.767 33.413 32.500 0.244 0.000 1.124 33 K HN 0.402 nan 8.250 nan 0.000 0.451 34 K N 5.349 125.793 120.400 0.075 0.000 2.292 34 K HA 0.180 4.501 4.320 0.002 0.000 0.290 34 K C -0.075 176.471 176.600 -0.091 0.000 1.083 34 K CA -0.398 55.808 56.287 -0.135 0.000 0.918 34 K CB 0.472 32.932 32.500 -0.066 0.000 1.089 34 K HN 0.462 nan 8.250 nan 0.000 0.473 35 I N 5.699 126.187 120.570 -0.136 0.000 2.471 35 I HA 0.030 4.201 4.170 0.002 0.000 0.286 35 I C 1.140 177.224 176.117 -0.055 0.000 1.079 35 I CA 0.137 61.407 61.300 -0.050 0.000 1.398 35 I CB 0.122 38.085 38.000 -0.062 0.000 1.403 35 I HN 0.809 nan 8.210 nan 0.000 0.530 42 E N 1.541 121.759 120.200 0.029 0.000 2.905 42 E HA 0.325 4.676 4.350 0.002 0.000 0.197 42 E C 1.139 177.760 176.600 0.037 0.000 1.016 42 E CA 0.777 57.195 56.400 0.029 0.000 1.307 42 E CB 0.770 30.485 29.700 0.026 0.000 1.255 42 E HN 0.860 nan 8.360 nan 0.000 0.527 43 G N 0.552 109.381 108.800 0.048 0.000 4.636 43 G HA2 0.248 4.209 3.960 0.002 0.000 0.212 43 G HA3 0.248 4.209 3.960 0.002 0.000 0.212 43 G C -0.366 174.599 174.900 0.108 0.000 0.829 43 G CA -0.005 45.136 45.100 0.068 0.000 0.833 43 G HN 0.057 nan 8.290 nan 0.000 0.510 44 V N 0.587 120.552 119.914 0.085 0.000 3.480 44 V HA -0.131 3.990 4.120 0.002 0.000 0.494 44 V C -1.608 174.512 176.094 0.044 0.000 0.682 44 V CA -0.472 61.862 62.300 0.056 0.000 2.039 44 V CB -0.995 30.852 31.823 0.040 0.000 2.474 44 V HN 0.557 nan 8.190 nan 0.000 0.505 45 P HA 0.302 nan 4.420 nan 0.000 0.274 45 P C 1.006 178.309 177.300 0.005 0.000 1.231 45 P CA 0.334 63.440 63.100 0.009 0.000 0.790 45 P CB 1.291 32.990 31.700 -0.002 0.000 0.951 46 S N 0.744 116.455 115.700 0.018 0.000 2.371 46 S HA -0.156 4.315 4.470 0.002 0.000 0.224 46 S C 1.785 176.387 174.600 0.004 0.000 1.029 46 S CA 1.647 59.859 58.200 0.020 0.000 0.978 46 S CB -1.845 61.370 63.200 0.025 0.000 0.833 46 S HN 0.659 nan 8.310 nan 0.000 0.466 47 T N 0.813 115.367 114.554 -0.000 0.000 2.720 47 T HA 0.025 4.376 4.350 0.002 0.000 0.268 47 T C 2.019 176.708 174.700 -0.018 0.000 1.037 47 T CA 1.344 63.442 62.100 -0.005 0.000 1.144 47 T CB -1.040 67.827 68.868 -0.001 0.000 0.864 47 T HN 0.595 nan 8.240 nan 0.000 0.444 48 A N 1.664 124.464 122.820 -0.033 0.000 1.969 48 A HA 0.109 4.430 4.320 0.002 0.000 0.218 48 A C 2.418 179.962 177.584 -0.068 0.000 1.169 48 A CA 1.183 53.184 52.037 -0.061 0.000 0.635 48 A CB -0.649 18.301 19.000 -0.083 0.000 0.810 48 A HN 0.497 nan 8.150 nan 0.000 0.445 49 I N -0.390 120.147 120.570 -0.056 0.000 2.179 49 I HA -0.202 3.969 4.170 0.002 0.000 0.242 49 I C 2.556 178.659 176.117 -0.024 0.000 1.088 49 I CA 1.587 62.859 61.300 -0.046 0.000 1.357 49 I CB -1.291 36.703 38.000 -0.010 0.000 1.051 49 I HN 0.253 nan 8.210 nan 0.000 0.409 50 R N 0.851 121.344 120.500 -0.012 0.000 2.081 50 R HA -0.124 4.217 4.340 0.002 0.000 0.235 50 R C 2.176 178.472 176.300 -0.008 0.000 1.131 50 R CA 0.926 57.024 56.100 -0.004 0.000 0.960 50 R CB -0.247 30.053 30.300 0.001 0.000 0.856 50 R HN 0.354 nan 8.270 nan 0.000 0.436 51 E N 0.174 120.365 120.200 -0.015 0.000 2.106 51 E HA -0.127 4.224 4.350 0.002 0.000 0.192 51 E C 2.040 178.631 176.600 -0.015 0.000 0.984 51 E CA 1.015 57.408 56.400 -0.012 0.000 0.806 51 E CB -0.071 29.617 29.700 -0.019 0.000 0.750 51 E HN 0.385 nan 8.360 nan 0.000 0.458 52 I N 0.684 121.235 120.570 -0.032 0.000 2.286 52 I HA -0.171 4.000 4.170 0.002 0.000 0.245 52 I C 2.244 178.348 176.117 -0.021 0.000 1.104 52 I CA 0.683 61.963 61.300 -0.033 0.000 1.397 52 I CB -0.043 37.919 38.000 -0.062 0.000 1.072 52 I HN -0.086 nan 8.210 nan 0.000 0.417 53 S N 0.573 116.262 115.700 -0.018 0.000 2.447 53 S HA -0.058 4.413 4.470 0.002 0.000 0.233 53 S C 1.928 176.525 174.600 -0.005 0.000 1.006 53 S CA 0.959 59.153 58.200 -0.011 0.000 0.957 53 S CB -0.191 63.006 63.200 -0.004 0.000 0.773 53 S HN 0.294 nan 8.310 nan 0.000 0.507 54 L N 0.681 121.904 121.223 -0.001 0.000 2.156 54 L HA 0.042 4.383 4.340 0.002 0.000 0.208 54 L C 1.910 178.780 176.870 -0.001 0.000 1.095 54 L CA 0.789 55.630 54.840 0.002 0.000 0.770 54 L CB -0.256 41.808 42.059 0.007 0.000 0.914 54 L HN 0.291 nan 8.230 nan 0.000 0.439 55 L N -0.721 120.505 121.223 0.006 0.000 2.191 55 L HA -0.224 4.117 4.340 0.002 0.000 0.212 55 L C 2.440 179.317 176.870 0.012 0.000 1.103 55 L CA 1.127 55.978 54.840 0.019 0.000 0.769 55 L CB -0.400 41.692 42.059 0.055 0.000 0.908 55 L HN 0.178 nan 8.230 nan 0.000 0.438 56 K N 0.061 120.458 120.400 -0.004 0.000 2.211 56 K HA -0.172 4.149 4.320 0.002 0.000 0.203 56 K C 1.654 178.254 176.600 -0.002 0.000 1.050 56 K CA 1.229 57.509 56.287 -0.012 0.000 0.945 56 K CB 0.068 32.555 32.500 -0.022 0.000 0.732 56 K HN 0.337 nan 8.250 nan 0.000 0.451 57 E N 0.254 120.455 120.200 0.001 0.000 2.474 57 E HA 0.027 4.378 4.350 0.002 0.000 0.194 57 E C 0.146 176.753 176.600 0.011 0.000 1.041 57 E CA 0.007 56.412 56.400 0.008 0.000 0.874 57 E CB 0.410 30.115 29.700 0.009 0.000 0.914 57 E HN 0.005 nan 8.360 nan 0.000 0.498 58 L N 2.621 123.845 121.223 0.002 0.000 2.536 58 L HA 0.274 4.615 4.340 0.002 0.000 0.242 58 L C -1.076 175.861 176.870 0.112 0.000 1.280 58 L CA 0.341 55.196 54.840 0.024 0.000 1.221 58 L CB -0.994 41.025 42.059 -0.066 0.000 1.449 58 L HN 0.039 nan 8.230 nan 0.000 0.405 59 N N 1.601 120.351 118.700 0.083 0.000 2.430 59 N HA 0.481 5.222 4.740 0.002 0.000 0.292 59 N C -1.022 174.314 175.510 -0.290 0.000 1.051 59 N CA -0.458 52.564 53.050 -0.048 0.000 0.917 59 N CB 1.346 39.804 38.487 -0.048 0.000 1.164 59 N HN 0.402 nan 8.380 nan 0.000 0.484 60 H N 0.621 119.434 119.070 -0.428 0.000 3.079 60 H HA 0.270 4.827 4.556 0.002 0.000 0.356 60 H C -2.320 172.829 175.328 -0.297 0.000 1.221 60 H CA -1.598 54.095 56.048 -0.591 0.000 1.185 60 H CB 1.879 31.090 29.762 -0.919 0.000 1.882 60 H HN 0.331 nan 8.280 nan 0.000 0.543 61 P HA -0.028 nan 4.420 nan 0.000 0.226 61 P C -0.312 176.974 177.300 -0.024 0.000 1.146 61 P CA 1.176 64.148 63.100 -0.212 0.000 0.773 61 P CB 0.169 31.703 31.700 -0.278 0.000 0.772 62 N N -1.101 117.715 118.700 0.193 0.000 2.273 62 N HA 0.233 4.974 4.740 0.002 0.000 0.231 62 N C -0.283 175.269 175.510 0.070 0.000 1.134 62 N CA -0.082 53.049 53.050 0.136 0.000 0.856 62 N CB 0.232 38.798 38.487 0.131 0.000 1.068 62 N HN 0.114 nan 8.380 nan 0.000 0.510 63 I N 0.710 121.314 120.570 0.056 0.000 2.447 63 I HA 0.220 4.391 4.170 0.002 0.000 0.287 63 I C -0.305 175.848 176.117 0.060 0.000 1.023 63 I CA -1.101 60.222 61.300 0.040 0.000 1.083 63 I CB 2.258 40.237 38.000 -0.035 0.000 1.245 63 I HN -0.232 nan 8.210 nan 0.000 0.434 64 V N 6.321 126.284 119.914 0.081 0.000 2.509 64 V HA -0.078 4.044 4.120 0.002 0.000 0.297 64 V C 0.784 177.005 176.094 0.211 0.000 1.014 64 V CA 0.094 62.456 62.300 0.103 0.000 1.127 64 V CB 0.150 31.991 31.823 0.030 0.000 0.925 64 V HN 0.653 nan 8.190 nan 0.000 0.480 65 K N 4.752 125.257 120.400 0.175 0.000 2.412 65 K HA 0.122 4.443 4.320 0.002 0.000 0.284 65 K C -0.333 176.379 176.600 0.187 0.000 1.046 65 K CA -0.654 55.722 56.287 0.148 0.000 0.999 65 K CB 0.358 32.901 32.500 0.072 0.000 0.941 65 K HN 0.525 nan 8.250 nan 0.000 0.474 66 L N 6.788 128.059 121.223 0.080 0.000 2.363 66 L HA 0.084 4.425 4.340 0.002 0.000 0.286 66 L C 0.335 177.098 176.870 -0.178 0.000 1.106 66 L CA 0.172 54.851 54.840 -0.268 0.000 0.859 66 L CB 0.347 42.268 42.059 -0.230 0.000 1.223 66 L HN 0.787 nan 8.230 nan 0.000 0.446 67 L N 3.341 124.459 121.223 -0.174 0.000 2.044 67 L HA 0.130 4.471 4.340 0.002 0.000 0.205 67 L C 0.637 177.464 176.870 -0.072 0.000 1.075 67 L CA 1.381 56.179 54.840 -0.070 0.000 0.747 67 L CB -0.337 41.715 42.059 -0.011 0.000 0.903 67 L HN 0.669 nan 8.230 nan 0.000 0.435 68 D N -2.428 117.902 120.400 -0.116 0.000 2.609 68 D HA 0.394 5.035 4.640 0.002 0.000 0.239 68 D C -1.392 174.844 176.300 -0.107 0.000 1.229 68 D CA -0.316 53.644 54.000 -0.067 0.000 0.808 68 D CB 3.107 43.919 40.800 0.020 0.000 1.448 68 D HN -0.384 nan 8.370 nan 0.000 0.433 69 V N 2.177 122.061 119.914 -0.051 0.000 2.409 69 V HA 0.473 4.594 4.120 0.002 0.000 0.291 69 V C -0.037 176.083 176.094 0.043 0.000 1.020 69 V CA -0.519 61.763 62.300 -0.030 0.000 0.848 69 V CB 1.454 33.257 31.823 -0.034 0.000 0.990 69 V HN 0.367 nan 8.190 nan 0.000 0.430 70 I N 4.612 125.239 120.570 0.095 0.000 2.411 70 I HA 0.399 4.570 4.170 0.002 0.000 0.284 70 I C -0.333 175.944 176.117 0.267 0.000 1.012 70 I CA -0.285 61.112 61.300 0.162 0.000 1.119 70 I CB 1.140 39.225 38.000 0.141 0.000 1.261 70 I HN 0.656 nan 8.210 nan 0.000 0.448 71 H N 5.700 124.831 119.070 0.102 0.000 2.638 71 H HA 0.530 5.087 4.556 0.001 0.000 0.303 71 H C -1.235 174.151 175.328 0.096 0.000 1.034 71 H CA -0.334 55.771 56.048 0.096 0.000 1.225 71 H CB 0.974 30.766 29.762 0.050 0.000 1.394 71 H HN 0.501 nan 8.280 nan 0.000 0.477 72 T N 4.104 118.790 114.554 0.220 0.000 2.952 72 T HA 0.037 4.389 4.350 0.002 0.000 0.305 72 T C -0.220 174.539 174.700 0.099 0.000 1.064 72 T CA -0.785 61.367 62.100 0.087 0.000 1.008 72 T CB 1.599 70.522 68.868 0.092 0.000 1.078 72 T HN 0.730 nan 8.240 nan 0.000 0.459 73 E N 2.155 122.364 120.200 0.015 0.000 2.328 73 E HA -0.201 4.151 4.350 0.002 0.000 0.233 73 E C -0.219 176.409 176.600 0.047 0.000 1.219 73 E CA 0.602 57.018 56.400 0.025 0.000 0.717 73 E CB -1.610 28.118 29.700 0.048 0.000 1.210 73 E HN 0.712 nan 8.360 nan 0.000 0.381 74 N N -0.227 118.490 118.700 0.028 0.000 2.727 74 N HA -0.209 4.532 4.740 0.002 0.000 0.251 74 N C -1.178 174.412 175.510 0.133 0.000 1.040 74 N CA 1.508 54.616 53.050 0.097 0.000 0.712 74 N CB -0.253 38.271 38.487 0.062 0.000 0.912 74 N HN 0.262 nan 8.380 nan 0.000 0.545 75 K N 0.139 120.654 120.400 0.191 0.000 2.561 75 K HA 0.385 4.706 4.320 0.002 0.000 0.254 75 K C -0.753 175.922 176.600 0.125 0.000 0.942 75 K CA -0.461 55.876 56.287 0.083 0.000 0.818 75 K CB 2.169 34.694 32.500 0.042 0.000 1.306 75 K HN 0.115 nan 8.250 nan 0.000 0.435 76 L N 2.937 124.112 121.223 -0.079 0.000 2.309 76 L HA 0.489 4.830 4.340 0.002 0.000 0.282 76 L C -1.161 175.575 176.870 -0.222 0.000 1.036 76 L CA -0.846 53.946 54.840 -0.079 0.000 0.806 76 L CB 0.787 42.738 42.059 -0.180 0.000 1.220 76 L HN 0.529 nan 8.230 nan 0.000 0.429 77 Y N 4.401 124.705 120.300 0.006 0.000 2.361 77 Y HA 0.452 5.003 4.550 0.001 0.000 0.337 77 Y C -0.482 175.385 175.900 -0.056 0.000 0.965 77 Y CA -0.599 57.490 58.100 -0.018 0.000 1.091 77 Y CB 1.724 40.166 38.460 -0.030 0.000 1.182 77 Y HN 0.290 nan 8.280 nan 0.000 0.450 78 L N 4.929 126.198 121.223 0.078 0.000 2.280 78 L HA 0.522 4.863 4.340 0.002 0.000 0.287 78 L C -0.848 175.948 176.870 -0.124 0.000 1.023 78 L CA -1.024 53.782 54.840 -0.058 0.000 0.819 78 L CB 1.213 43.302 42.059 0.051 0.000 1.212 78 L HN 0.352 nan 8.230 nan 0.000 0.420 79 V N 4.287 124.034 119.914 -0.279 0.000 2.348 79 V HA 0.348 4.469 4.120 0.002 0.000 0.270 79 V C -0.158 175.728 176.094 -0.347 0.000 1.037 79 V CA -0.141 62.020 62.300 -0.233 0.000 0.872 79 V CB 0.657 32.384 31.823 -0.160 0.000 1.002 79 V HN 0.373 nan 8.190 nan 0.000 0.464 80 F N 2.428 122.391 119.950 0.022 0.000 2.523 80 F HA 0.467 4.995 4.527 0.002 0.000 0.329 80 F C 0.777 176.618 175.800 0.068 0.000 1.061 80 F CA -1.072 56.953 58.000 0.042 0.000 0.967 80 F CB 1.299 40.322 39.000 0.037 0.000 1.218 80 F HN 0.598 nan 8.300 nan 0.000 0.480 81 E N 1.254 121.617 120.200 0.272 0.000 2.392 81 E HA 0.107 4.458 4.350 0.002 0.000 0.264 81 E C -1.236 175.488 176.600 0.208 0.000 1.024 81 E CA -0.350 56.170 56.400 0.199 0.000 0.903 81 E CB 0.752 30.534 29.700 0.137 0.000 0.963 81 E HN 0.482 nan 8.360 nan 0.000 0.432 82 F N 3.642 123.626 119.950 0.058 0.000 2.410 82 F HA 0.398 4.926 4.527 0.002 0.000 0.348 82 F C -1.279 174.508 175.800 -0.021 0.000 1.106 82 F CA -0.720 57.280 58.000 -0.000 0.000 1.163 82 F CB 0.662 39.637 39.000 -0.041 0.000 1.129 82 F HN 0.418 nan 8.300 nan 0.000 0.516 83 L N 6.153 126.860 121.223 -0.861 0.000 2.365 83 L HA 0.319 4.660 4.340 0.002 0.000 0.273 83 L C 0.429 176.715 176.870 -0.973 0.000 1.000 83 L CA -0.418 54.062 54.840 -0.599 0.000 0.819 83 L CB 1.819 43.697 42.059 -0.302 0.000 1.284 83 L HN 0.655 nan 8.230 nan 0.000 0.418 84 H N -0.108 118.683 119.070 -0.465 0.000 2.457 84 H HA 0.060 4.617 4.556 0.002 0.000 0.294 84 H C 0.112 175.341 175.328 -0.165 0.000 1.064 84 H CA 0.968 56.877 56.048 -0.233 0.000 1.330 84 H CB 0.254 30.022 29.762 0.010 0.000 1.395 84 H HN 0.481 nan 8.280 nan 0.000 0.541 85 Q N 0.496 120.244 119.800 -0.086 0.000 2.379 85 Q HA 0.220 4.561 4.340 0.002 0.000 0.278 85 Q C -1.553 174.385 176.000 -0.104 0.000 1.068 85 Q CA -1.018 54.748 55.803 -0.062 0.000 0.816 85 Q CB 2.067 30.792 28.738 -0.022 0.000 1.387 85 Q HN 0.346 nan 8.270 nan 0.000 0.413 86 D N 1.033 121.395 120.400 -0.063 0.000 2.268 86 D HA 0.178 4.819 4.640 0.002 0.000 0.249 86 D C 0.576 176.875 176.300 -0.002 0.000 1.008 86 D CA -0.707 53.252 54.000 -0.068 0.000 0.939 86 D CB 1.061 41.818 40.800 -0.073 0.000 1.170 86 D HN 0.435 nan 8.370 nan 0.000 0.468 87 L N 0.975 122.184 121.223 -0.023 0.000 2.191 87 L HA -0.078 4.263 4.340 0.002 0.000 0.212 87 L C 2.013 178.938 176.870 0.092 0.000 1.103 87 L CA 1.678 56.553 54.840 0.057 0.000 0.769 87 L CB -0.617 41.422 42.059 -0.033 0.000 0.908 87 L HN 0.638 nan 8.230 nan 0.000 0.438 88 K N -0.651 119.772 120.400 0.037 0.000 2.025 88 K HA -0.229 4.092 4.320 0.002 0.000 0.207 88 K C 2.131 178.774 176.600 0.071 0.000 1.049 88 K CA 1.486 57.801 56.287 0.046 0.000 0.933 88 K CB 0.062 32.569 32.500 0.012 0.000 0.714 88 K HN 0.147 nan 8.250 nan 0.000 0.438 89 K N 0.041 120.489 120.400 0.080 0.000 2.057 89 K HA -0.102 4.220 4.320 0.002 0.000 0.206 89 K C 1.774 178.472 176.600 0.164 0.000 1.050 89 K CA 1.147 57.494 56.287 0.099 0.000 0.935 89 K CB -0.386 32.166 32.500 0.087 0.000 0.715 89 K HN 0.099 nan 8.250 nan 0.000 0.439 90 F N 1.019 120.988 119.950 0.031 0.000 2.134 90 F HA -0.135 4.393 4.527 0.002 0.000 0.299 90 F C 1.775 177.614 175.800 0.066 0.000 1.097 90 F CA 1.512 59.545 58.000 0.056 0.000 1.264 90 F CB -0.221 38.820 39.000 0.068 0.000 1.001 90 F HN -0.037 nan 8.300 nan 0.000 0.479 91 M N -0.321 119.270 119.600 -0.016 0.000 2.159 91 M HA -0.201 4.280 4.480 0.002 0.000 0.263 91 M C 1.724 177.985 176.300 -0.065 0.000 1.063 91 M CA 1.618 56.862 55.300 -0.095 0.000 1.110 91 M CB -0.528 32.078 32.600 0.011 0.000 1.374 91 M HN -0.004 nan 8.290 nan 0.000 0.411 92 D N 0.501 120.900 120.400 -0.001 0.000 2.144 92 D HA -0.050 4.591 4.640 0.002 0.000 0.200 92 D C 1.830 178.126 176.300 -0.006 0.000 0.978 92 D CA 1.411 55.417 54.000 0.010 0.000 0.833 92 D CB -0.026 40.797 40.800 0.038 0.000 0.961 92 D HN 0.333 nan 8.370 nan 0.000 0.470 93 A N -0.029 122.791 122.820 -0.001 0.000 2.208 93 A HA 0.041 4.362 4.320 0.002 0.000 0.209 93 A C 1.798 179.342 177.584 -0.067 0.000 1.161 93 A CA 0.533 52.574 52.037 0.005 0.000 0.782 93 A CB 0.196 19.252 19.000 0.094 0.000 0.816 93 A HN 0.049 nan 8.150 nan 0.000 0.477 94 S N -0.697 114.905 115.700 -0.162 0.000 2.593 94 S HA 0.398 4.869 4.470 0.002 0.000 0.236 94 S C 1.646 176.171 174.600 -0.125 0.000 0.991 94 S CA 0.265 58.343 58.200 -0.203 0.000 0.963 94 S CB 0.514 63.463 63.200 -0.419 0.000 0.865 94 S HN 0.667 nan 8.310 nan 0.000 0.488 95 A N 2.074 124.846 122.820 -0.080 0.000 1.933 95 A HA -0.019 4.302 4.320 0.002 0.000 0.218 95 A C 1.927 179.483 177.584 -0.046 0.000 1.175 95 A CA 1.090 53.096 52.037 -0.053 0.000 0.628 95 A CB -0.446 18.535 19.000 -0.031 0.000 0.814 95 A HN 0.417 nan 8.150 nan 0.000 0.444 96 L N -1.041 120.157 121.223 -0.042 0.000 2.027 96 L HA -0.095 4.246 4.340 0.002 0.000 0.206 96 L C 2.668 179.516 176.870 -0.037 0.000 1.074 96 L CA 2.463 57.283 54.840 -0.035 0.000 0.745 96 L CB -1.566 40.475 42.059 -0.030 0.000 0.898 96 L HN 0.522 nan 8.230 nan 0.000 0.433 97 T N -1.689 112.838 114.554 -0.045 0.000 3.015 97 T HA 0.318 4.669 4.350 0.002 0.000 0.250 97 T C 0.747 175.420 174.700 -0.045 0.000 1.057 97 T CA 0.716 62.792 62.100 -0.040 0.000 1.066 97 T CB 0.058 68.905 68.868 -0.035 0.000 0.959 97 T HN 0.554 nan 8.240 nan 0.000 0.488 98 G N 1.338 110.099 108.800 -0.065 0.000 2.722 98 G HA2 -0.138 3.823 3.960 0.002 0.000 0.686 98 G HA3 -0.138 3.823 3.960 0.002 0.000 0.686 98 G C -0.544 174.308 174.900 -0.080 0.000 1.282 98 G CA -0.516 44.541 45.100 -0.071 0.000 0.817 98 G HN 0.572 nan 8.290 nan 0.000 0.605 99 I N 3.022 123.532 120.570 -0.100 0.000 2.683 99 I HA 0.163 4.334 4.170 0.002 0.000 0.286 99 I C -1.426 174.690 176.117 -0.001 0.000 1.175 99 I CA -1.155 60.100 61.300 -0.076 0.000 1.429 99 I CB 0.613 38.586 38.000 -0.045 0.000 1.371 99 I HN 0.277 nan 8.210 nan 0.000 0.569 100 P HA -0.004 nan 4.420 nan 0.000 0.268 100 P C 0.585 177.901 177.300 0.026 0.000 1.204 100 P CA -0.369 62.740 63.100 0.016 0.000 0.768 100 P CB 0.718 32.427 31.700 0.014 0.000 0.842 101 L N 6.905 128.151 121.223 0.038 0.000 2.034 101 L HA -0.187 4.154 4.340 0.002 0.000 0.217 101 L C -0.932 175.949 176.870 0.019 0.000 1.077 101 L CA 2.734 57.613 54.840 0.065 0.000 0.769 101 L CB -1.995 40.108 42.059 0.074 0.000 0.890 101 L HN 0.409 nan 8.230 nan 0.000 0.435 102 P HA -0.182 nan 4.420 nan 0.000 0.216 102 P C 1.866 179.114 177.300 -0.087 0.000 1.150 102 P CA 1.248 64.305 63.100 -0.072 0.000 0.837 102 P CB -0.080 31.580 31.700 -0.067 0.000 0.786 103 L N -0.986 120.181 121.223 -0.093 0.000 2.072 103 L HA -0.045 4.296 4.340 0.002 0.000 0.205 103 L C 2.180 178.926 176.870 -0.206 0.000 1.079 103 L CA 1.468 56.173 54.840 -0.225 0.000 0.752 103 L CB -1.090 40.852 42.059 -0.195 0.000 0.906 103 L HN -0.143 nan 8.230 nan 0.000 0.436 104 I N -0.353 120.230 120.570 0.023 0.000 2.118 104 I HA -0.375 3.796 4.170 0.002 0.000 0.241 104 I C 2.555 178.801 176.117 0.215 0.000 1.070 104 I CA 1.802 63.222 61.300 0.201 0.000 1.327 104 I CB -0.502 37.667 38.000 0.281 0.000 1.034 104 I HN 0.294 nan 8.210 nan 0.000 0.405 105 K N 0.562 121.048 120.400 0.144 0.000 2.063 105 K HA -0.226 4.095 4.320 0.002 0.000 0.208 105 K C 2.378 179.093 176.600 0.190 0.000 1.048 105 K CA 1.900 58.260 56.287 0.122 0.000 0.928 105 K CB -0.113 32.267 32.500 -0.200 0.000 0.713 105 K HN 0.188 nan 8.250 nan 0.000 0.442 106 S N -0.562 115.174 115.700 0.060 0.000 2.368 106 S HA -0.139 4.332 4.470 0.002 0.000 0.224 106 S C 1.892 176.626 174.600 0.223 0.000 1.029 106 S CA 0.804 59.049 58.200 0.075 0.000 0.988 106 S CB -0.376 62.792 63.200 -0.053 0.000 0.838 106 S HN 0.377 nan 8.310 nan 0.000 0.462 107 Y N 1.328 121.699 120.300 0.119 0.000 2.128 107 Y HA -0.042 4.509 4.550 0.002 0.000 0.284 107 Y C 2.347 178.296 175.900 0.082 0.000 1.154 107 Y CA 0.780 58.939 58.100 0.098 0.000 1.149 107 Y CB -1.291 37.241 38.460 0.119 0.000 0.976 107 Y HN 0.312 nan 8.280 nan 0.000 0.505 108 L N -0.889 120.498 121.223 0.273 0.000 2.046 108 L HA -0.212 4.130 4.340 0.002 0.000 0.208 108 L C 2.257 179.172 176.870 0.075 0.000 1.077 108 L CA 1.532 56.463 54.840 0.151 0.000 0.747 108 L CB -1.176 40.937 42.059 0.090 0.000 0.896 108 L HN 0.139 nan 8.230 nan 0.000 0.432 109 F N 0.169 120.026 119.950 -0.155 0.000 2.102 109 F HA -0.260 4.269 4.527 0.002 0.000 0.298 109 F C 2.506 178.155 175.800 -0.251 0.000 1.105 109 F CA 2.038 59.723 58.000 -0.525 0.000 1.239 109 F CB -0.314 38.381 39.000 -0.509 0.000 0.991 109 F HN 0.225 nan 8.300 nan 0.000 0.474 110 Q N -0.551 119.251 119.800 0.003 0.000 2.079 110 Q HA -0.178 4.163 4.340 0.002 0.000 0.200 110 Q C 2.121 178.075 176.000 -0.077 0.000 0.974 110 Q CA 1.226 57.010 55.803 -0.031 0.000 0.840 110 Q CB -0.307 28.490 28.738 0.099 0.000 0.898 110 Q HN 0.316 nan 8.270 nan 0.000 0.430 111 L N 0.367 121.564 121.223 -0.044 0.000 2.093 111 L HA -0.141 4.200 4.340 0.002 0.000 0.208 111 L C 2.103 178.906 176.870 -0.111 0.000 1.085 111 L CA 1.513 56.319 54.840 -0.056 0.000 0.755 111 L CB -0.932 41.112 42.059 -0.024 0.000 0.904 111 L HN 0.262 nan 8.230 nan 0.000 0.435 112 L N -1.278 119.847 121.223 -0.164 0.000 2.093 112 L HA -0.232 4.110 4.340 0.002 0.000 0.208 112 L C 2.617 179.328 176.870 -0.265 0.000 1.085 112 L CA 0.967 55.685 54.840 -0.204 0.000 0.755 112 L CB -0.311 41.605 42.059 -0.239 0.000 0.904 112 L HN 0.351 nan 8.230 nan 0.000 0.435 113 Q N -0.519 119.079 119.800 -0.336 0.000 2.084 113 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 113 Q C 2.291 178.079 176.000 -0.353 0.000 0.978 113 Q CA 1.516 57.146 55.803 -0.289 0.000 0.844 113 Q CB -0.443 28.164 28.738 -0.219 0.000 0.898 113 Q HN 0.624 nan 8.270 nan 0.000 0.426 114 G N 0.730 109.317 108.800 -0.355 0.000 2.440 114 G HA2 -0.243 3.718 3.960 0.002 0.000 0.218 114 G HA3 -0.243 3.718 3.960 0.002 0.000 0.218 114 G C 1.307 176.024 174.900 -0.305 0.000 1.154 114 G CA 0.571 45.407 45.100 -0.439 0.000 0.767 114 G HN 0.121 nan 8.290 nan 0.000 0.552 115 L N 1.336 122.417 121.223 -0.238 0.000 2.005 115 L HA 0.145 4.486 4.340 0.002 0.000 0.207 115 L C 3.306 179.873 176.870 -0.504 0.000 1.072 115 L CA 1.686 56.300 54.840 -0.376 0.000 0.744 115 L CB -1.109 40.755 42.059 -0.325 0.000 0.895 115 L HN 0.285 nan 8.230 nan 0.000 0.433 116 A N -1.308 121.349 122.820 -0.273 0.000 1.948 116 A HA -0.303 4.018 4.320 0.002 0.000 0.220 116 A C 2.297 179.865 177.584 -0.026 0.000 1.177 116 A CA 2.006 53.974 52.037 -0.114 0.000 0.636 116 A CB -0.994 17.958 19.000 -0.081 0.000 0.815 116 A HN 0.427 nan 8.150 nan 0.000 0.449 117 F N 0.200 120.022 119.950 -0.213 0.000 2.128 117 F HA -0.173 4.355 4.527 0.002 0.000 0.295 117 F C 2.495 178.299 175.800 0.007 0.000 1.100 117 F CA 1.605 59.539 58.000 -0.109 0.000 1.260 117 F CB -0.649 38.167 39.000 -0.306 0.000 1.009 117 F HN 0.298 nan 8.300 nan 0.000 0.476 118 C N 0.367 119.587 119.300 -0.132 0.000 2.432 118 C HA -0.212 4.249 4.460 0.002 0.000 0.277 118 C C 2.661 177.722 174.990 0.118 0.000 1.249 118 C CA 1.286 60.230 59.018 -0.123 0.000 1.725 118 C CB -1.698 25.961 27.740 -0.134 0.000 2.028 118 C HN 0.522 nan 8.230 nan 0.000 0.477 119 H N 1.374 120.457 119.070 0.022 0.000 2.456 119 H HA -0.069 4.488 4.556 0.002 0.000 0.296 119 H C 2.470 177.784 175.328 -0.023 0.000 1.079 119 H CA 1.780 57.850 56.048 0.037 0.000 1.322 119 H CB -0.661 29.137 29.762 0.060 0.000 1.388 119 H HN 0.652 nan 8.280 nan 0.000 0.538 120 S N -0.380 115.339 115.700 0.032 0.000 2.436 120 S HA -0.100 4.371 4.470 0.002 0.000 0.228 120 S C 1.296 175.721 174.600 -0.291 0.000 1.014 120 S CA 0.695 58.822 58.200 -0.122 0.000 0.950 120 S CB -0.201 62.901 63.200 -0.165 0.000 0.784 120 S HN 0.489 nan 8.310 nan 0.000 0.504 121 H N 1.167 120.118 119.070 -0.199 0.000 2.529 121 H HA 0.456 5.013 4.556 0.001 0.000 0.277 121 H C -0.058 175.221 175.328 -0.082 0.000 1.004 121 H CA -0.163 55.774 56.048 -0.185 0.000 1.167 121 H CB 0.129 29.701 29.762 -0.316 0.000 1.445 121 H HN 0.289 nan 8.280 nan 0.000 0.554 122 R N -0.594 119.932 120.500 0.043 0.000 3.261 122 R HA -0.106 4.235 4.340 0.002 0.000 0.257 122 R C -1.373 174.982 176.300 0.093 0.000 1.014 122 R CA 0.297 56.428 56.100 0.052 0.000 0.681 122 R CB -2.428 27.884 30.300 0.020 0.000 1.155 122 R HN 0.040 nan 8.270 nan 0.000 0.424 123 V N 1.793 121.799 119.914 0.153 0.000 2.443 123 V HA 0.449 4.570 4.120 0.002 0.000 0.293 123 V C 0.379 176.714 176.094 0.402 0.000 1.021 123 V CA -0.729 61.704 62.300 0.222 0.000 0.848 123 V CB 1.800 33.712 31.823 0.148 0.000 0.998 123 V HN 0.209 nan 8.190 nan 0.000 0.424 124 L N 2.979 124.413 121.223 0.352 0.000 2.344 124 L HA 0.529 4.870 4.340 0.002 0.000 0.272 124 L C 1.192 178.211 176.870 0.248 0.000 1.035 124 L CA -0.666 54.386 54.840 0.352 0.000 0.807 124 L CB 1.522 43.708 42.059 0.212 0.000 1.237 124 L HN 0.722 nan 8.230 nan 0.000 0.442 125 H N 1.169 120.198 119.070 -0.068 0.000 2.329 125 H HA 0.030 4.588 4.556 0.002 0.000 0.306 125 H C 1.018 176.202 175.328 -0.239 0.000 1.062 125 H CA 1.643 57.277 56.048 -0.691 0.000 1.364 125 H CB 0.376 29.668 29.762 -0.784 0.000 1.409 125 H HN 0.631 nan 8.280 nan 0.000 0.519 126 R N -1.782 118.807 120.500 0.149 0.000 3.569 126 R HA -0.196 4.145 4.340 0.002 0.000 0.372 126 R C -0.374 176.010 176.300 0.140 0.000 0.548 126 R CA 1.540 57.735 56.100 0.159 0.000 1.528 126 R CB -1.519 28.916 30.300 0.226 0.000 1.868 126 R HN 0.388 nan 8.270 nan 0.000 0.376 127 D N 0.430 120.979 120.400 0.249 0.000 2.938 127 D HA 0.283 4.924 4.640 0.002 0.000 0.369 127 D C -0.764 175.503 176.300 -0.055 0.000 1.301 127 D CA -0.228 53.856 54.000 0.141 0.000 0.805 127 D CB 0.384 41.260 40.800 0.127 0.000 1.161 127 D HN 0.116 nan 8.370 nan 0.000 0.474 128 L N 1.917 122.960 121.223 -0.300 0.000 2.455 128 L HA 0.197 4.538 4.340 0.002 0.000 0.272 128 L C 0.272 176.904 176.870 -0.395 0.000 1.174 128 L CA 0.605 55.089 54.840 -0.594 0.000 0.869 128 L CB 0.193 42.005 42.059 -0.412 0.000 1.130 128 L HN 0.204 nan 8.230 nan 0.000 0.474 129 K N 2.652 122.769 120.400 -0.472 0.000 2.597 129 K HA 0.380 4.702 4.320 0.002 0.000 0.282 129 K C -2.834 173.492 176.600 -0.457 0.000 0.975 129 K CA -1.556 54.337 56.287 -0.657 0.000 0.867 129 K CB 1.345 33.571 32.500 -0.456 0.000 1.465 129 K HN -0.010 nan 8.250 nan 0.000 0.417 130 P HA -0.216 nan 4.420 nan 0.000 0.216 130 P C 0.932 178.143 177.300 -0.148 0.000 1.150 130 P CA 1.559 64.538 63.100 -0.203 0.000 0.843 130 P CB 0.168 31.813 31.700 -0.091 0.000 0.787 131 Q N -0.274 119.440 119.800 -0.143 0.000 2.133 131 Q HA -0.206 4.135 4.340 0.002 0.000 0.208 131 Q C 1.191 177.120 176.000 -0.118 0.000 0.991 131 Q CA 1.981 57.716 55.803 -0.113 0.000 0.867 131 Q CB -0.928 27.742 28.738 -0.113 0.000 0.911 131 Q HN 0.463 nan 8.270 nan 0.000 0.417 132 N N -0.931 117.686 118.700 -0.138 0.000 2.279 132 N HA 0.130 4.871 4.740 0.002 0.000 0.226 132 N C -1.056 174.383 175.510 -0.117 0.000 1.126 132 N CA -0.022 52.961 53.050 -0.112 0.000 0.846 132 N CB 0.436 38.891 38.487 -0.054 0.000 1.050 132 N HN 0.002 nan 8.380 nan 0.000 0.502 133 L N 1.047 122.185 121.223 -0.141 0.000 2.319 133 L HA 0.526 4.868 4.340 0.002 0.000 0.281 133 L C -0.794 175.983 176.870 -0.155 0.000 1.005 133 L CA -0.746 54.005 54.840 -0.148 0.000 0.828 133 L CB 1.296 43.251 42.059 -0.173 0.000 1.227 133 L HN 0.169 nan 8.230 nan 0.000 0.415 134 L N 5.350 126.480 121.223 -0.155 0.000 2.329 134 L HA 0.682 5.023 4.340 0.002 0.000 0.279 134 L C -0.177 176.580 176.870 -0.188 0.000 1.014 134 L CA -0.664 54.075 54.840 -0.169 0.000 0.814 134 L CB 1.923 43.882 42.059 -0.167 0.000 1.257 134 L HN 0.516 nan 8.230 nan 0.000 0.424 135 I N -0.021 120.431 120.570 -0.197 0.000 2.646 135 I HA 0.651 4.822 4.170 0.002 0.000 0.299 135 I C -1.036 175.004 176.117 -0.130 0.000 1.036 135 I CA -0.603 60.579 61.300 -0.197 0.000 1.074 135 I CB 2.117 39.934 38.000 -0.304 0.000 1.258 135 I HN 0.644 nan 8.210 nan 0.000 0.430 136 N N 1.711 120.362 118.700 -0.081 0.000 2.619 136 N HA 0.373 5.114 4.740 0.002 0.000 0.294 136 N C 0.661 176.136 175.510 -0.059 0.000 1.279 136 N CA -0.134 52.890 53.050 -0.043 0.000 0.867 136 N CB 0.751 39.232 38.487 -0.009 0.000 1.329 136 N HN 0.732 nan 8.380 nan 0.000 0.557 137 T N -3.334 111.183 114.554 -0.061 0.000 2.962 137 T HA -0.051 4.300 4.350 0.002 0.000 0.270 137 T C 0.705 175.372 174.700 -0.055 0.000 1.088 137 T CA 1.190 63.245 62.100 -0.075 0.000 1.127 137 T CB -0.362 68.452 68.868 -0.090 0.000 0.883 137 T HN 0.560 nan 8.240 nan 0.000 0.493 138 E N 0.989 121.170 120.200 -0.032 0.000 2.502 138 E HA 0.366 4.717 4.350 0.002 0.000 0.194 138 E C 1.581 178.178 176.600 -0.004 0.000 1.062 138 E CA 0.563 56.951 56.400 -0.020 0.000 0.867 138 E CB -0.323 29.369 29.700 -0.013 0.000 0.888 138 E HN 0.663 nan 8.360 nan 0.000 0.510 139 G N -0.319 108.490 108.800 0.015 0.000 2.176 139 G HA2 -0.251 3.710 3.960 0.002 0.000 0.232 139 G HA3 -0.251 3.710 3.960 0.002 0.000 0.232 139 G C 0.354 175.351 174.900 0.162 0.000 0.986 139 G CA -0.093 45.042 45.100 0.058 0.000 0.643 139 G HN 0.492 nan 8.290 nan 0.000 0.522 140 A N -0.229 122.655 122.820 0.106 0.000 2.327 140 A HA 0.816 5.137 4.320 0.002 0.000 0.283 140 A C -0.038 177.579 177.584 0.055 0.000 1.127 140 A CA 0.080 52.171 52.037 0.091 0.000 0.810 140 A CB 0.910 19.927 19.000 0.029 0.000 1.066 140 A HN 1.363 nan 8.150 nan 0.000 0.492 141 I N 1.236 121.815 120.570 0.015 0.000 2.545 141 I HA 0.529 4.700 4.170 0.002 0.000 0.292 141 I C -0.762 175.315 176.117 -0.067 0.000 1.040 141 I CA -0.481 60.732 61.300 -0.144 0.000 1.068 141 I CB 1.615 39.401 38.000 -0.358 0.000 1.251 141 I HN 0.688 nan 8.210 nan 0.000 0.424 142 K N 7.317 127.669 120.400 -0.080 0.000 2.469 142 K HA 0.509 4.830 4.320 0.002 0.000 0.254 142 K C -1.563 175.031 176.600 -0.010 0.000 0.939 142 K CA -0.879 55.393 56.287 -0.024 0.000 0.812 142 K CB 2.502 34.992 32.500 -0.015 0.000 1.301 142 K HN 0.469 nan 8.250 nan 0.000 0.433 143 L N 2.064 123.331 121.223 0.073 0.000 2.319 143 L HA 0.450 4.791 4.340 0.002 0.000 0.280 143 L C 0.056 177.055 176.870 0.215 0.000 1.099 143 L CA -0.222 54.737 54.840 0.197 0.000 0.828 143 L CB 1.114 43.443 42.059 0.448 0.000 1.150 143 L HN 0.739 nan 8.230 nan 0.000 0.442 144 A N 1.682 124.596 122.820 0.157 0.000 2.430 144 A HA 0.622 4.943 4.320 0.002 0.000 0.300 144 A C 0.063 177.676 177.584 0.049 0.000 1.124 144 A CA -0.272 51.771 52.037 0.009 0.000 0.766 144 A CB 1.203 20.120 19.000 -0.139 0.000 1.328 144 A HN 0.835 nan 8.150 nan 0.000 0.424 145 D N -1.918 118.400 120.400 -0.138 0.000 3.070 145 D HA -0.157 4.484 4.640 0.002 0.000 0.210 145 D C -0.495 175.627 176.300 -0.296 0.000 1.103 145 D CA 1.017 54.932 54.000 -0.143 0.000 0.980 145 D CB -1.507 39.275 40.800 -0.030 0.000 1.100 145 D HN 0.440 nan 8.370 nan 0.000 0.423 146 F N 0.432 120.197 119.950 -0.308 0.000 2.563 146 F HA 0.364 4.892 4.527 0.002 0.000 0.363 146 F C 2.002 177.710 175.800 -0.154 0.000 1.123 146 F CA 1.765 59.566 58.000 -0.331 0.000 1.307 146 F CB 0.650 39.581 39.000 -0.114 0.000 1.115 146 F HN 0.111 nan 8.300 nan 0.000 0.592 147 G N 3.523 112.421 108.800 0.162 0.000 2.238 147 G HA2 -0.380 3.581 3.960 0.002 0.000 0.270 147 G HA3 -0.380 3.581 3.960 0.002 0.000 0.270 147 G C 1.163 176.064 174.900 0.002 0.000 0.977 147 G CA 0.818 45.995 45.100 0.129 0.000 0.639 147 G HN 0.618 nan 8.290 nan 0.000 0.544 148 L N 0.748 121.937 121.223 -0.057 0.000 2.093 148 L HA 0.301 4.642 4.340 0.002 0.000 0.208 148 L C 3.201 179.955 176.870 -0.193 0.000 1.085 148 L CA 2.709 57.440 54.840 -0.181 0.000 0.755 148 L CB -0.665 41.325 42.059 -0.115 0.000 0.904 148 L HN 0.464 nan 8.230 nan 0.000 0.435 149 A N -0.825 122.017 122.820 0.036 0.000 1.933 149 A HA -0.255 4.066 4.320 0.002 0.000 0.218 149 A C 2.497 180.143 177.584 0.104 0.000 1.175 149 A CA 1.832 53.973 52.037 0.174 0.000 0.628 149 A CB -0.551 18.526 19.000 0.128 0.000 0.814 149 A HN 0.387 nan 8.150 nan 0.000 0.444 150 R N -0.558 119.962 120.500 0.032 0.000 2.075 150 R HA 0.087 4.428 4.340 0.002 0.000 0.232 150 R C 1.176 177.468 176.300 -0.013 0.000 1.126 150 R CA 0.947 57.058 56.100 0.018 0.000 0.963 150 R CB -0.249 30.066 30.300 0.025 0.000 0.858 150 R HN 0.520 nan 8.270 nan 0.000 0.435 162 E N 1.623 121.833 120.200 0.016 0.000 2.408 162 E HA 0.172 4.524 4.350 0.002 0.000 0.259 162 E C 0.319 176.903 176.600 -0.026 0.000 1.110 162 E CA -0.323 56.069 56.400 -0.014 0.000 0.929 162 E CB 1.731 31.404 29.700 -0.044 0.000 0.971 162 E HN 0.113 nan 8.360 nan 0.000 0.438 163 V N 2.079 121.971 119.914 -0.037 0.000 2.488 163 V HA 0.058 4.179 4.120 0.002 0.000 0.277 163 V C 0.384 176.428 176.094 -0.083 0.000 1.046 163 V CA -0.604 61.667 62.300 -0.048 0.000 0.986 163 V CB 0.952 32.753 31.823 -0.037 0.000 0.989 163 V HN 0.338 nan 8.190 nan 0.000 0.475 164 V N 4.389 124.256 119.914 -0.077 0.000 2.521 164 V HA 0.077 4.198 4.120 0.002 0.000 0.286 164 V C 1.017 177.043 176.094 -0.114 0.000 1.034 164 V CA 0.428 62.673 62.300 -0.091 0.000 1.045 164 V CB 1.419 33.200 31.823 -0.070 0.000 0.974 164 V HN 1.062 nan 8.190 nan 0.000 0.480 165 T N 5.932 120.381 114.554 -0.175 0.000 2.888 165 T HA 0.165 4.516 4.350 0.002 0.000 0.301 165 T C 0.624 175.262 174.700 -0.104 0.000 1.001 165 T CA -0.257 61.668 62.100 -0.293 0.000 1.147 165 T CB 0.235 68.795 68.868 -0.512 0.000 0.931 165 T HN 0.435 nan 8.240 nan 0.000 0.541 166 L N 5.105 126.307 121.223 -0.035 0.000 2.616 166 L HA 0.320 4.662 4.340 0.002 0.000 0.229 166 L C 1.460 178.444 176.870 0.190 0.000 1.110 166 L CA 0.204 55.098 54.840 0.089 0.000 0.884 166 L CB -0.535 41.578 42.059 0.090 0.000 1.115 166 L HN 0.736 nan 8.230 nan 0.000 0.481 167 W N -0.332 120.890 121.300 -0.131 0.000 2.313 167 W HA -0.222 4.439 4.660 0.002 0.000 0.293 167 W C 1.769 178.036 176.519 -0.420 0.000 1.216 167 W CA 0.907 58.038 57.345 -0.356 0.000 1.223 167 W CB -1.311 27.755 29.460 -0.657 0.000 1.138 167 W HN 0.249 nan 8.180 nan 0.000 0.535 168 Y N -1.075 119.436 120.300 0.353 0.000 2.458 168 Y HA 0.278 4.830 4.550 0.002 0.000 0.256 168 Y C 1.238 177.331 175.900 0.321 0.000 1.159 168 Y CA -0.784 57.507 58.100 0.318 0.000 1.261 168 Y CB -0.587 37.984 38.460 0.185 0.000 1.119 168 Y HN -0.321 nan 8.280 nan 0.000 0.524 169 R N 1.923 122.588 120.500 0.275 0.000 2.449 169 R HA 0.413 4.754 4.340 0.002 0.000 0.296 169 R C 0.269 176.507 176.300 -0.103 0.000 1.047 169 R CA -0.091 56.063 56.100 0.090 0.000 1.018 169 R CB 0.328 30.633 30.300 0.007 0.000 0.962 169 R HN 0.259 nan 8.270 nan 0.000 0.428 170 A N 6.534 129.172 122.820 -0.304 0.000 2.445 170 A HA 0.181 4.503 4.320 0.002 0.000 0.242 170 A C -1.514 175.665 177.584 -0.676 0.000 1.075 170 A CA -1.236 50.285 52.037 -0.861 0.000 0.777 170 A CB 0.158 18.907 19.000 -0.418 0.000 1.013 170 A HN 0.692 nan 8.150 nan 0.000 0.493 171 P HA -0.206 nan 4.420 nan 0.000 0.217 171 P C 1.126 178.483 177.300 0.095 0.000 1.150 171 P CA 1.563 64.537 63.100 -0.210 0.000 0.832 171 P CB 0.001 31.730 31.700 0.049 0.000 0.787 172 E N 0.748 121.055 120.200 0.179 0.000 2.160 172 E HA -0.169 4.182 4.350 0.002 0.000 0.195 172 E C 2.104 178.776 176.600 0.119 0.000 0.991 172 E CA 1.140 57.712 56.400 0.287 0.000 0.810 172 E CB -1.236 28.657 29.700 0.321 0.000 0.742 172 E HN 0.301 nan 8.360 nan 0.000 0.466 173 I N 0.317 120.862 120.570 -0.042 0.000 2.202 173 I HA -0.234 3.937 4.170 0.002 0.000 0.242 173 I C 2.456 178.573 176.117 0.001 0.000 1.091 173 I CA 0.605 61.856 61.300 -0.081 0.000 1.368 173 I CB -0.258 37.528 38.000 -0.358 0.000 1.058 173 I HN 0.065 nan 8.210 nan 0.000 0.410 174 L N 0.386 121.586 121.223 -0.038 0.000 2.083 174 L HA -0.136 4.205 4.340 0.002 0.000 0.209 174 L C 2.120 179.008 176.870 0.030 0.000 1.083 174 L CA 1.759 56.581 54.840 -0.030 0.000 0.752 174 L CB -0.658 41.345 42.059 -0.093 0.000 0.899 174 L HN 0.217 nan 8.230 nan 0.000 0.433 175 L N -1.009 120.264 121.223 0.083 0.000 2.627 175 L HA 0.169 4.510 4.340 0.002 0.000 0.233 175 L C 1.266 178.200 176.870 0.107 0.000 1.144 175 L CA 0.546 55.465 54.840 0.131 0.000 0.892 175 L CB -0.614 41.531 42.059 0.144 0.000 1.039 175 L HN 0.509 nan 8.230 nan 0.000 0.442 176 G N -0.517 108.338 108.800 0.092 0.000 2.132 176 G HA2 -0.299 3.663 3.960 0.002 0.000 0.234 176 G HA3 -0.299 3.663 3.960 0.002 0.000 0.234 176 G C 0.263 175.214 174.900 0.084 0.000 0.989 176 G CA -0.016 45.132 45.100 0.079 0.000 0.676 176 G HN 0.352 nan 8.290 nan 0.000 0.522 177 C N 2.075 121.456 119.300 0.134 0.000 2.651 177 C HA 0.517 4.978 4.460 0.002 0.000 0.410 177 C C 2.038 177.104 174.990 0.127 0.000 1.372 177 C CA 0.250 59.358 59.018 0.150 0.000 1.707 177 C CB 0.062 27.938 27.740 0.227 0.000 2.501 177 C HN 0.548 nan 8.230 nan 0.000 0.598 178 K N 4.177 124.521 120.400 -0.093 0.000 2.361 178 K HA -0.023 4.298 4.320 0.002 0.000 0.196 178 K C -0.501 175.737 176.600 -0.602 0.000 1.039 178 K CA 0.999 57.048 56.287 -0.397 0.000 1.001 178 K CB -0.080 32.078 32.500 -0.569 0.000 0.795 178 K HN 0.777 nan 8.250 nan 0.000 0.495 179 Y N 1.882 122.186 120.300 0.007 0.000 2.919 179 Y HA 0.261 4.812 4.550 0.002 0.000 0.341 179 Y C -0.485 175.494 175.900 0.131 0.000 1.045 179 Y CA -1.874 56.226 58.100 -0.000 0.000 1.218 179 Y CB -0.054 38.417 38.460 0.019 0.000 1.137 179 Y HN -0.143 nan 8.280 nan 0.000 0.577 180 Y N 0.344 120.730 120.300 0.143 0.000 2.480 180 Y HA 0.230 4.782 4.550 0.003 0.000 0.338 180 Y C 1.143 177.101 175.900 0.097 0.000 1.220 180 Y CA -1.201 56.962 58.100 0.105 0.000 1.430 180 Y CB 0.392 38.898 38.460 0.076 0.000 1.311 180 Y HN 0.462 nan 8.280 nan 0.000 0.575 181 S N -0.592 115.249 115.700 0.235 0.000 2.745 181 S HA 0.272 4.744 4.470 0.002 0.000 0.292 181 S C 1.192 175.820 174.600 0.047 0.000 1.127 181 S CA -0.091 58.179 58.200 0.117 0.000 1.007 181 S CB 0.921 64.177 63.200 0.092 0.000 1.165 181 S HN 0.700 nan 8.310 nan 0.000 0.544 182 T N -1.938 112.563 114.554 -0.089 0.000 2.881 182 T HA -0.026 4.325 4.350 0.002 0.000 0.270 182 T C 1.930 176.573 174.700 -0.096 0.000 1.068 182 T CA 1.051 62.936 62.100 -0.359 0.000 1.131 182 T CB -1.098 67.398 68.868 -0.621 0.000 0.871 182 T HN 0.926 nan 8.240 nan 0.000 0.479 183 A N 1.822 124.659 122.820 0.029 0.000 2.131 183 A HA 0.047 4.368 4.320 0.002 0.000 0.220 183 A C 2.653 180.330 177.584 0.155 0.000 1.158 183 A CA 1.633 53.738 52.037 0.113 0.000 0.665 183 A CB -1.125 17.933 19.000 0.096 0.000 0.795 183 A HN 0.820 nan 8.150 nan 0.000 0.460 184 V N -2.220 117.761 119.914 0.111 0.000 2.427 184 V HA -0.182 3.939 4.120 0.002 0.000 0.248 184 V C 1.701 177.907 176.094 0.186 0.000 1.051 184 V CA 2.321 64.678 62.300 0.094 0.000 1.048 184 V CB -0.775 31.010 31.823 -0.063 0.000 0.666 184 V HN 0.377 nan 8.190 nan 0.000 0.456 185 D N 0.604 121.130 120.400 0.211 0.000 2.178 185 D HA -0.036 4.605 4.640 0.002 0.000 0.202 185 D C 2.180 178.618 176.300 0.229 0.000 0.974 185 D CA 1.306 55.452 54.000 0.243 0.000 0.841 185 D CB -0.087 40.947 40.800 0.390 0.000 0.953 185 D HN 0.420 nan 8.370 nan 0.000 0.478 186 I N 0.195 120.919 120.570 0.255 0.000 2.252 186 I HA -0.194 3.977 4.170 0.002 0.000 0.245 186 I C 2.354 178.591 176.117 0.200 0.000 1.102 186 I CA 0.676 62.098 61.300 0.203 0.000 1.385 186 I CB -1.014 37.104 38.000 0.196 0.000 1.064 186 I HN 0.260 nan 8.210 nan 0.000 0.414 187 W N 2.269 123.621 121.300 0.087 0.000 2.354 187 W HA -0.209 4.452 4.660 0.002 0.000 0.315 187 W C 2.589 179.188 176.519 0.133 0.000 1.206 187 W CA 1.859 59.259 57.345 0.092 0.000 1.290 187 W CB -0.418 29.083 29.460 0.068 0.000 1.152 187 W HN 0.092 nan 8.180 nan 0.000 0.489 188 S N 1.422 117.360 115.700 0.397 0.000 2.365 188 S HA -0.261 4.210 4.470 0.002 0.000 0.225 188 S C 1.738 176.438 174.600 0.166 0.000 1.039 188 S CA 1.732 60.121 58.200 0.315 0.000 1.033 188 S CB -1.025 62.300 63.200 0.208 0.000 0.887 188 S HN 0.254 nan 8.310 nan 0.000 0.447 189 L N 2.122 123.404 121.223 0.099 0.000 2.083 189 L HA 0.019 4.360 4.340 0.002 0.000 0.209 189 L C 2.247 179.173 176.870 0.094 0.000 1.083 189 L CA 1.849 56.727 54.840 0.063 0.000 0.752 189 L CB -1.352 40.734 42.059 0.045 0.000 0.899 189 L HN 0.309 nan 8.230 nan 0.000 0.433 190 G N -1.247 107.581 108.800 0.046 0.000 2.446 190 G HA2 -0.289 3.672 3.960 0.002 0.000 0.217 190 G HA3 -0.289 3.672 3.960 0.002 0.000 0.217 190 G C 1.607 176.496 174.900 -0.018 0.000 1.168 190 G CA 1.051 46.154 45.100 0.004 0.000 0.771 190 G HN 0.534 nan 8.290 nan 0.000 0.551 191 C N 0.427 119.703 119.300 -0.040 0.000 2.413 191 C HA 0.014 4.475 4.460 0.002 0.000 0.276 191 C C 2.848 177.935 174.990 0.161 0.000 1.248 191 C CA 0.542 59.575 59.018 0.024 0.000 1.742 191 C CB -1.060 26.802 27.740 0.203 0.000 2.017 191 C HN 0.474 nan 8.230 nan 0.000 0.481 192 I N 0.129 120.840 120.570 0.235 0.000 2.226 192 I HA -0.193 3.978 4.170 0.002 0.000 0.245 192 I C 2.463 178.701 176.117 0.201 0.000 1.100 192 I CA 1.488 62.901 61.300 0.188 0.000 1.374 192 I CB -0.577 37.445 38.000 0.038 0.000 1.057 192 I HN 0.243 nan 8.210 nan 0.000 0.413 193 F N 2.261 122.223 119.950 0.020 0.000 2.069 193 F HA -0.242 4.286 4.527 0.002 0.000 0.298 193 F C 2.494 178.279 175.800 -0.025 0.000 1.113 193 F CA 1.352 59.359 58.000 0.011 0.000 1.214 193 F CB -0.938 38.047 39.000 -0.024 0.000 0.978 193 F HN 0.029 nan 8.300 nan 0.000 0.474 194 A N 0.006 122.707 122.820 -0.198 0.000 1.883 194 A HA -0.284 4.037 4.320 0.002 0.000 0.217 194 A C 2.301 179.778 177.584 -0.178 0.000 1.186 194 A CA 1.949 53.792 52.037 -0.324 0.000 0.624 194 A CB -1.215 17.598 19.000 -0.313 0.000 0.822 194 A HN 0.590 nan 8.150 nan 0.000 0.444 195 E N -0.821 119.336 120.200 -0.071 0.000 2.085 195 E HA -0.199 4.152 4.350 0.002 0.000 0.194 195 E C 2.078 178.688 176.600 0.017 0.000 0.994 195 E CA 1.398 57.790 56.400 -0.012 0.000 0.801 195 E CB -0.190 29.567 29.700 0.096 0.000 0.743 195 E HN 0.658 nan 8.360 nan 0.000 0.453 196 M N -0.134 119.508 119.600 0.071 0.000 2.159 196 M HA -0.153 4.328 4.480 0.002 0.000 0.263 196 M C 2.239 178.570 176.300 0.051 0.000 1.063 196 M CA 0.944 56.306 55.300 0.102 0.000 1.110 196 M CB 0.074 32.807 32.600 0.221 0.000 1.374 196 M HN 0.111 nan 8.290 nan 0.000 0.411 197 V N -0.085 119.826 119.914 -0.005 0.000 2.283 197 V HA -0.194 3.927 4.120 0.002 0.000 0.243 197 V C 2.542 178.594 176.094 -0.070 0.000 1.039 197 V CA 2.288 64.556 62.300 -0.054 0.000 1.016 197 V CB -0.924 30.791 31.823 -0.180 0.000 0.650 197 V HN 0.604 nan 8.190 nan 0.000 0.449 198 T N -2.784 111.712 114.554 -0.097 0.000 3.067 198 T HA 0.008 4.360 4.350 0.002 0.000 0.257 198 T C 1.066 175.720 174.700 -0.075 0.000 1.105 198 T CA 0.355 62.397 62.100 -0.097 0.000 1.104 198 T CB -0.102 68.686 68.868 -0.134 0.000 0.925 198 T HN 0.505 nan 8.240 nan 0.000 0.498 199 R N -0.188 120.278 120.500 -0.057 0.000 3.774 199 R HA -0.100 4.241 4.340 0.002 0.000 0.320 199 R C -0.041 176.232 176.300 -0.045 0.000 1.175 199 R CA 0.575 56.650 56.100 -0.042 0.000 0.849 199 R CB -2.110 28.163 30.300 -0.045 0.000 1.365 199 R HN 0.520 nan 8.270 nan 0.000 0.502 200 R N -0.134 120.328 120.500 -0.064 0.000 2.604 200 R HA 0.582 4.923 4.340 0.002 0.000 0.270 200 R C -1.088 175.137 176.300 -0.124 0.000 1.052 200 R CA -0.026 56.019 56.100 -0.092 0.000 0.902 200 R CB 1.658 31.884 30.300 -0.124 0.000 1.233 200 R HN 0.178 nan 8.270 nan 0.000 0.455 201 A N 3.824 126.547 122.820 -0.161 0.000 2.520 201 A HA 0.099 4.420 4.320 0.002 0.000 0.245 201 A C 1.157 178.520 177.584 -0.368 0.000 1.072 201 A CA -0.123 51.774 52.037 -0.233 0.000 0.761 201 A CB 0.233 18.959 19.000 -0.455 0.000 1.004 201 A HN 0.897 nan 8.150 nan 0.000 0.499 202 L N 1.191 122.158 121.223 -0.427 0.000 1.994 202 L HA -0.042 4.299 4.340 0.002 0.000 0.208 202 L C -0.031 176.345 176.870 -0.824 0.000 1.071 202 L CA 1.392 55.791 54.840 -0.735 0.000 0.745 202 L CB -0.127 41.308 42.059 -1.039 0.000 0.892 202 L HN 0.756 nan 8.230 nan 0.000 0.431 203 F N -0.123 119.651 119.950 -0.293 0.000 2.660 203 F HA 0.312 4.840 4.527 0.002 0.000 0.352 203 F C -2.076 173.399 175.800 -0.542 0.000 1.257 203 F CA -2.784 55.033 58.000 -0.305 0.000 1.200 203 F CB 0.221 39.138 39.000 -0.138 0.000 1.473 203 F HN -0.073 nan 8.300 nan 0.000 0.561 204 P HA 0.134 nan 4.420 nan 0.000 0.226 204 P C 0.617 177.522 177.300 -0.658 0.000 1.783 204 P CA 0.220 62.483 63.100 -1.395 0.000 0.980 204 P CB 0.250 31.179 31.700 -1.285 0.000 1.967 205 G N 2.058 110.690 108.800 -0.279 0.000 2.441 205 G HA2 0.125 4.086 3.960 0.002 0.000 0.243 205 G HA3 0.125 4.086 3.960 0.002 0.000 0.243 205 G C 0.514 175.524 174.900 0.182 0.000 1.281 205 G CA -0.346 44.747 45.100 -0.012 0.000 0.854 205 G HN 0.313 nan 8.290 nan 0.000 0.560 206 D N -1.212 119.247 120.400 0.098 0.000 2.431 206 D HA 0.141 4.782 4.640 0.002 0.000 0.213 206 D C 0.650 176.980 176.300 0.050 0.000 1.130 206 D CA 0.214 54.287 54.000 0.121 0.000 0.834 206 D CB 0.237 41.096 40.800 0.099 0.000 0.985 206 D HN 0.489 nan 8.370 nan 0.000 0.504 207 S N -1.618 114.089 115.700 0.011 0.000 2.567 207 S HA 0.236 4.707 4.470 0.002 0.000 0.270 207 S C 0.503 175.061 174.600 -0.070 0.000 1.152 207 S CA -0.789 57.392 58.200 -0.032 0.000 0.835 207 S CB 1.408 64.575 63.200 -0.054 0.000 1.115 207 S HN -0.124 nan 8.310 nan 0.000 0.459 208 E N 0.204 120.354 120.200 -0.084 0.000 2.097 208 E HA -0.160 4.191 4.350 0.002 0.000 0.196 208 E C 1.417 177.888 176.600 -0.214 0.000 1.000 208 E CA 1.599 57.930 56.400 -0.115 0.000 0.804 208 E CB -0.256 29.392 29.700 -0.086 0.000 0.740 208 E HN 0.587 nan 8.360 nan 0.000 0.454 209 I N 1.323 121.727 120.570 -0.275 0.000 2.406 209 I HA -0.184 3.987 4.170 0.002 0.000 0.249 209 I C 1.952 177.716 176.117 -0.589 0.000 1.122 209 I CA 1.259 62.245 61.300 -0.523 0.000 1.431 209 I CB -0.098 37.578 38.000 -0.540 0.000 1.087 209 I HN -0.016 nan 8.210 nan 0.000 0.424 210 D N -0.696 119.513 120.400 -0.318 0.000 2.097 210 D HA -0.271 4.371 4.640 0.002 0.000 0.197 210 D C 2.154 178.347 176.300 -0.178 0.000 0.984 210 D CA 1.214 55.100 54.000 -0.191 0.000 0.826 210 D CB -0.007 40.734 40.800 -0.098 0.000 0.973 210 D HN 0.236 nan 8.370 nan 0.000 0.460 211 Q N -0.100 119.599 119.800 -0.168 0.000 2.030 211 Q HA -0.130 4.211 4.340 0.002 0.000 0.204 211 Q C 2.100 177.933 176.000 -0.279 0.000 0.986 211 Q CA 1.366 57.078 55.803 -0.151 0.000 0.843 211 Q CB -0.739 27.951 28.738 -0.079 0.000 0.904 211 Q HN 0.414 nan 8.270 nan 0.000 0.420 212 L N -0.554 120.439 121.223 -0.383 0.000 2.012 212 L HA -0.136 4.206 4.340 0.002 0.000 0.210 212 L C 1.960 178.366 176.870 -0.772 0.000 1.073 212 L CA 1.655 56.110 54.840 -0.641 0.000 0.748 212 L CB -0.577 41.059 42.059 -0.706 0.000 0.891 212 L HN 0.271 nan 8.230 nan 0.000 0.431 213 F N -0.073 119.458 119.950 -0.698 0.000 2.234 213 F HA -0.084 4.444 4.527 0.002 0.000 0.299 213 F C 2.615 178.065 175.800 -0.583 0.000 1.087 213 F CA 0.938 58.586 58.000 -0.587 0.000 1.340 213 F CB -0.936 37.890 39.000 -0.290 0.000 1.031 213 F HN 0.116 nan 8.300 nan 0.000 0.500 214 R N -0.013 120.335 120.500 -0.253 0.000 2.092 214 R HA -0.091 4.251 4.340 0.002 0.000 0.231 214 R C 2.227 178.359 176.300 -0.281 0.000 1.119 214 R CA 1.227 57.196 56.100 -0.218 0.000 0.970 214 R CB -0.404 29.840 30.300 -0.094 0.000 0.864 214 R HN 0.256 nan 8.270 nan 0.000 0.440 215 I N -0.074 120.194 120.570 -0.504 0.000 2.252 215 I HA -0.240 3.931 4.170 0.002 0.000 0.245 215 I C 1.662 177.814 176.117 0.059 0.000 1.102 215 I CA 0.980 61.923 61.300 -0.595 0.000 1.385 215 I CB -0.181 37.561 38.000 -0.431 0.000 1.064 215 I HN 0.033 nan 8.210 nan 0.000 0.414 216 F N 1.334 121.196 119.950 -0.146 0.000 2.146 216 F HA -0.109 4.419 4.527 0.002 0.000 0.298 216 F C 2.676 178.346 175.800 -0.216 0.000 1.096 216 F CA 1.153 59.117 58.000 -0.059 0.000 1.275 216 F CB -1.221 37.758 39.000 -0.036 0.000 1.008 216 F HN -0.019 nan 8.300 nan 0.000 0.480 217 R N -0.558 119.657 120.500 -0.476 0.000 2.091 217 R HA -0.130 4.211 4.340 0.002 0.000 0.238 217 R C 2.106 178.296 176.300 -0.184 0.000 1.136 217 R CA 2.016 57.725 56.100 -0.652 0.000 0.959 217 R CB -0.790 29.054 30.300 -0.759 0.000 0.856 217 R HN 0.226 nan 8.270 nan 0.000 0.437 218 T N 0.807 115.323 114.554 -0.064 0.000 2.770 218 T HA 0.031 4.382 4.350 0.002 0.000 0.258 218 T C 1.306 176.001 174.700 -0.008 0.000 1.039 218 T CA 0.703 62.803 62.100 -0.000 0.000 1.143 218 T CB 0.116 69.088 68.868 0.173 0.000 0.866 218 T HN 0.010 nan 8.240 nan 0.000 0.428 219 L N 0.768 122.039 121.223 0.081 0.000 2.628 219 L HA 0.373 4.714 4.340 0.002 0.000 0.229 219 L C 1.300 178.341 176.870 0.285 0.000 1.137 219 L CA 0.328 55.232 54.840 0.107 0.000 0.909 219 L CB -1.604 40.464 42.059 0.014 0.000 1.137 219 L HN 0.476 nan 8.230 nan 0.000 0.470 220 G N 0.272 109.222 108.800 0.250 0.000 2.716 220 G HA2 -0.213 3.748 3.960 0.002 0.000 0.686 220 G HA3 -0.213 3.748 3.960 0.002 0.000 0.686 220 G C -0.086 174.905 174.900 0.152 0.000 1.337 220 G CA -0.593 44.645 45.100 0.229 0.000 0.829 220 G HN 0.063 nan 8.290 nan 0.000 0.599 221 T N 4.462 119.016 114.554 0.001 0.000 2.817 221 T HA 0.454 4.806 4.350 0.002 0.000 0.295 221 T C -1.483 172.960 174.700 -0.429 0.000 0.958 221 T CA 0.195 62.047 62.100 -0.414 0.000 1.157 221 T CB 1.020 69.740 68.868 -0.247 0.000 0.898 221 T HN 0.627 nan 8.240 nan 0.000 0.536 222 P HA 0.227 nan 4.420 nan 0.000 0.271 222 P C -0.736 176.421 177.300 -0.238 0.000 1.220 222 P CA -0.340 62.453 63.100 -0.513 0.000 0.768 222 P CB 0.737 32.021 31.700 -0.694 0.000 0.848 223 D N 1.609 121.941 120.400 -0.113 0.000 2.689 223 D HA 0.159 4.800 4.640 0.002 0.000 0.255 223 D C 0.766 177.026 176.300 -0.068 0.000 1.113 223 D CA -0.597 53.349 54.000 -0.091 0.000 1.115 223 D CB 0.530 41.304 40.800 -0.042 0.000 1.334 223 D HN 0.107 nan 8.370 nan 0.000 0.621 224 E N -0.443 119.711 120.200 -0.077 0.000 2.268 224 E HA -0.039 4.312 4.350 0.002 0.000 0.195 224 E C 2.019 178.631 176.600 0.020 0.000 0.995 224 E CA 0.428 56.800 56.400 -0.047 0.000 0.836 224 E CB -0.122 29.540 29.700 -0.064 0.000 0.763 224 E HN 0.317 nan 8.360 nan 0.000 0.491 225 V N 1.227 121.158 119.914 0.027 0.000 2.237 225 V HA -0.231 3.890 4.120 0.002 0.000 0.245 225 V C 2.602 178.745 176.094 0.082 0.000 1.046 225 V CA 2.079 64.407 62.300 0.047 0.000 1.007 225 V CB -0.773 31.075 31.823 0.041 0.000 0.638 225 V HN 0.259 nan 8.190 nan 0.000 0.445 226 V N -5.048 114.937 119.914 0.117 0.000 3.052 226 V HA 0.095 4.216 4.120 0.002 0.000 0.254 226 V C 0.746 176.986 176.094 0.243 0.000 1.100 226 V CA 0.375 62.777 62.300 0.170 0.000 1.112 226 V CB 0.083 32.036 31.823 0.217 0.000 0.738 226 V HN 0.596 nan 8.190 nan 0.000 0.469 227 W N 3.695 125.001 121.300 0.010 0.000 2.330 227 W HA 0.565 5.226 4.660 0.001 0.000 0.286 227 W C -3.180 173.318 176.519 -0.035 0.000 1.019 227 W CA -3.235 54.113 57.345 0.006 0.000 1.485 227 W CB 1.110 30.563 29.460 -0.012 0.000 1.457 227 W HN 0.102 nan 8.180 nan 0.000 0.359 228 P HA 0.209 nan 4.420 nan 0.000 0.267 228 P C 0.881 178.230 177.300 0.082 0.000 1.209 228 P CA 1.498 64.666 63.100 0.113 0.000 0.763 228 P CB 0.818 32.575 31.700 0.095 0.000 0.816 229 G N 2.024 110.778 108.800 -0.077 0.000 2.157 229 G HA2 -0.280 3.681 3.960 0.002 0.000 0.239 229 G HA3 -0.280 3.681 3.960 0.002 0.000 0.239 229 G C 0.679 175.354 174.900 -0.376 0.000 0.982 229 G CA 0.026 45.040 45.100 -0.143 0.000 0.650 229 G HN 0.490 nan 8.290 nan 0.000 0.527 230 V N 1.402 120.929 119.914 -0.646 0.000 2.379 230 V HA -0.054 4.067 4.120 0.002 0.000 0.245 230 V C 3.029 178.557 176.094 -0.942 0.000 1.044 230 V CA 3.699 65.359 62.300 -1.067 0.000 1.036 230 V CB -0.414 30.647 31.823 -1.270 0.000 0.664 230 V HN 1.065 nan 8.190 nan 0.000 0.453 231 T N -2.793 111.209 114.554 -0.919 0.000 3.007 231 T HA -0.084 4.267 4.350 0.002 0.000 0.270 231 T C 1.570 176.020 174.700 -0.416 0.000 1.107 231 T CA 1.590 63.062 62.100 -1.047 0.000 1.118 231 T CB -0.344 68.152 68.868 -0.620 0.000 0.889 231 T HN 0.479 nan 8.240 nan 0.000 0.506 232 S N 0.657 116.183 115.700 -0.291 0.000 2.556 232 S HA 0.400 4.871 4.470 0.002 0.000 0.216 232 S C 0.664 175.215 174.600 -0.080 0.000 0.970 232 S CA -0.329 57.793 58.200 -0.129 0.000 0.912 232 S CB -0.274 62.864 63.200 -0.103 0.000 0.790 232 S HN 0.511 nan 8.310 nan 0.000 0.504 233 M N 2.006 121.539 119.600 -0.111 0.000 2.248 233 M HA 0.134 4.615 4.480 0.002 0.000 0.337 233 M C -1.592 174.735 176.300 0.045 0.000 1.121 233 M CA -1.690 53.589 55.300 -0.036 0.000 1.155 233 M CB 0.041 32.586 32.600 -0.092 0.000 1.514 233 M HN -0.117 nan 8.290 nan 0.000 0.452 234 P HA -0.190 nan 4.420 nan 0.000 0.216 234 P C 0.234 177.565 177.300 0.052 0.000 1.157 234 P CA 1.496 64.621 63.100 0.041 0.000 0.880 234 P CB 0.141 31.860 31.700 0.032 0.000 0.791 235 D N -3.329 117.121 120.400 0.084 0.000 2.340 235 D HA 0.016 4.657 4.640 0.002 0.000 0.217 235 D C 0.228 176.612 176.300 0.141 0.000 1.081 235 D CA -0.145 53.909 54.000 0.091 0.000 0.842 235 D CB -0.535 40.326 40.800 0.101 0.000 0.934 235 D HN 0.242 nan 8.370 nan 0.000 0.511 236 Y N 2.241 122.567 120.300 0.044 0.000 2.377 236 Y HA 0.139 4.690 4.550 0.002 0.000 0.330 236 Y C -0.036 175.687 175.900 -0.294 0.000 1.108 236 Y CA -0.122 58.002 58.100 0.039 0.000 1.308 236 Y CB 0.507 38.979 38.460 0.020 0.000 1.216 236 Y HN -0.383 nan 8.280 nan 0.000 0.518 237 K N 8.110 127.526 120.400 -1.641 0.000 2.358 237 K HA 0.264 4.585 4.320 0.002 0.000 0.260 237 K C -2.308 173.536 176.600 -1.260 0.000 0.956 237 K CA -2.061 53.495 56.287 -1.219 0.000 0.834 237 K CB 1.587 33.431 32.500 -1.093 0.000 1.102 237 K HN 0.423 nan 8.250 nan 0.000 0.431 238 P HA -0.162 nan 4.420 nan 0.000 0.223 238 P C 0.918 178.091 177.300 -0.212 0.000 1.144 238 P CA 1.116 64.111 63.100 -0.176 0.000 0.783 238 P CB 0.237 31.924 31.700 -0.021 0.000 0.771 239 S N -2.514 113.008 115.700 -0.296 0.000 2.607 239 S HA 0.005 4.476 4.470 0.002 0.000 0.224 239 S C 0.532 175.081 174.600 -0.086 0.000 0.969 239 S CA -0.233 57.862 58.200 -0.175 0.000 0.927 239 S CB -1.167 61.943 63.200 -0.149 0.000 0.772 239 S HN -0.143 nan 8.310 nan 0.000 0.533 240 F N 3.574 123.459 119.950 -0.109 0.000 2.572 240 F HA 0.394 4.922 4.527 0.002 0.000 0.370 240 F C -1.913 173.782 175.800 -0.175 0.000 1.103 240 F CA -2.585 55.397 58.000 -0.030 0.000 1.286 240 F CB -0.632 38.396 39.000 0.048 0.000 1.105 240 F HN 0.061 nan 8.300 nan 0.000 0.583 241 P HA 0.062 nan 4.420 nan 0.000 0.271 241 P C -0.750 176.233 177.300 -0.529 0.000 1.218 241 P CA -0.504 62.256 63.100 -0.567 0.000 0.780 241 P CB 0.490 31.482 31.700 -1.180 0.000 0.901 242 K N 3.574 123.701 120.400 -0.456 0.000 2.266 242 K HA 0.146 4.467 4.320 0.002 0.000 0.274 242 K C -0.966 175.470 176.600 -0.272 0.000 1.090 242 K CA -0.396 55.739 56.287 -0.254 0.000 0.925 242 K CB 0.277 32.687 32.500 -0.150 0.000 1.225 242 K HN 0.461 nan 8.250 nan 0.000 0.458 243 W N 2.237 123.491 121.300 -0.076 0.000 2.438 243 W HA 0.400 5.061 4.660 0.002 0.000 0.324 243 W C 0.109 176.615 176.519 -0.022 0.000 1.119 243 W CA -0.937 56.384 57.345 -0.041 0.000 1.221 243 W CB 1.620 31.070 29.460 -0.018 0.000 1.253 243 W HN 0.553 nan 8.180 nan 0.000 0.555 244 A N 3.571 126.525 122.820 0.224 0.000 2.316 244 A HA 0.455 4.776 4.320 0.002 0.000 0.284 244 A C 0.243 177.910 177.584 0.138 0.000 1.115 244 A CA -0.604 51.515 52.037 0.137 0.000 0.812 244 A CB 0.520 19.574 19.000 0.091 0.000 1.064 244 A HN 0.711 nan 8.150 nan 0.000 0.489 245 R N 0.926 121.492 120.500 0.111 0.000 2.643 245 R HA 0.155 4.496 4.340 0.002 0.000 0.270 245 R C -0.588 175.733 176.300 0.034 0.000 1.061 245 R CA 0.013 56.163 56.100 0.084 0.000 1.107 245 R CB 0.322 30.682 30.300 0.100 0.000 0.999 245 R HN 0.748 nan 8.270 nan 0.000 0.460 246 Q N 1.917 121.701 119.800 -0.025 0.000 2.274 246 Q HA 0.138 4.479 4.340 0.002 0.000 0.260 246 Q C -0.808 175.127 176.000 -0.108 0.000 0.974 246 Q CA -0.513 55.253 55.803 -0.062 0.000 0.876 246 Q CB 1.625 30.306 28.738 -0.094 0.000 1.297 246 Q HN 0.636 nan 8.270 nan 0.000 0.446 247 D N 0.884 121.249 120.400 -0.059 0.000 2.414 247 D HA 0.013 4.655 4.640 0.002 0.000 0.242 247 D C 0.404 176.660 176.300 -0.073 0.000 1.129 247 D CA 0.070 54.057 54.000 -0.022 0.000 0.885 247 D CB 0.617 41.427 40.800 0.017 0.000 1.198 247 D HN 0.413 nan 8.370 nan 0.000 0.437 248 F N 1.064 120.980 119.950 -0.057 0.000 2.333 248 F HA -0.206 4.322 4.527 0.002 0.000 0.300 248 F C 2.689 178.427 175.800 -0.104 0.000 1.083 248 F CA 1.044 58.985 58.000 -0.097 0.000 1.395 248 F CB 0.086 39.015 39.000 -0.118 0.000 1.056 248 F HN 0.373 nan 8.300 nan 0.000 0.529 249 S N -0.514 115.234 115.700 0.081 0.000 2.419 249 S HA -0.220 4.251 4.470 0.002 0.000 0.233 249 S C 1.949 176.536 174.600 -0.021 0.000 1.016 249 S CA 1.023 59.235 58.200 0.019 0.000 0.974 249 S CB -0.379 62.830 63.200 0.014 0.000 0.786 249 S HN 0.419 nan 8.310 nan 0.000 0.492 250 K N 0.746 121.121 120.400 -0.042 0.000 2.262 250 K HA 0.151 4.472 4.320 0.002 0.000 0.200 250 K C 1.764 178.302 176.600 -0.103 0.000 1.049 250 K CA 0.571 56.818 56.287 -0.067 0.000 0.979 250 K CB 0.011 32.472 32.500 -0.065 0.000 0.773 250 K HN 0.323 nan 8.250 nan 0.000 0.474 251 V N 1.038 120.869 119.914 -0.137 0.000 2.273 251 V HA -0.120 4.001 4.120 0.002 0.000 0.242 251 V C 1.409 177.410 176.094 -0.155 0.000 1.035 251 V CA 1.426 63.607 62.300 -0.197 0.000 1.013 251 V CB 0.417 32.022 31.823 -0.363 0.000 0.652 251 V HN 0.279 nan 8.190 nan 0.000 0.452 252 V N -1.199 118.657 119.914 -0.096 0.000 2.592 252 V HA 0.477 4.598 4.120 0.002 0.000 0.278 252 V C -2.667 173.362 176.094 -0.108 0.000 1.087 252 V CA -2.049 60.175 62.300 -0.127 0.000 1.282 252 V CB 0.025 31.735 31.823 -0.188 0.000 1.543 252 V HN 0.324 nan 8.190 nan 0.000 0.606 253 P HA 0.440 nan 4.420 nan 0.000 0.280 253 P C -2.507 174.750 177.300 -0.072 0.000 1.244 253 P CA -1.426 61.633 63.100 -0.068 0.000 0.784 253 P CB 1.127 32.794 31.700 -0.054 0.000 0.913 254 P HA 0.250 nan 4.420 nan 0.000 0.263 254 P C -0.434 176.845 177.300 -0.035 0.000 1.821 254 P CA -0.626 62.450 63.100 -0.040 0.000 1.186 254 P CB 0.148 31.832 31.700 -0.026 0.000 1.623 255 L N 2.293 123.474 121.223 -0.069 0.000 2.455 255 L HA 0.151 4.492 4.340 0.002 0.000 0.272 255 L C 0.421 177.263 176.870 -0.046 0.000 1.174 255 L CA 0.056 54.852 54.840 -0.073 0.000 0.869 255 L CB -0.153 41.779 42.059 -0.211 0.000 1.130 255 L HN 0.095 nan 8.230 nan 0.000 0.474 256 D N 1.932 122.341 120.400 0.015 0.000 2.363 256 D HA -0.012 4.629 4.640 0.002 0.000 0.240 256 D C 0.841 177.137 176.300 -0.007 0.000 1.236 256 D CA -0.170 53.845 54.000 0.026 0.000 0.927 256 D CB 0.503 41.350 40.800 0.079 0.000 1.150 256 D HN 0.624 nan 8.370 nan 0.000 0.458 257 E N -0.358 119.844 120.200 0.003 0.000 2.130 257 E HA -0.224 4.128 4.350 0.002 0.000 0.196 257 E C 1.170 177.766 176.600 -0.007 0.000 0.998 257 E CA 1.599 57.991 56.400 -0.012 0.000 0.806 257 E CB -0.244 29.457 29.700 0.003 0.000 0.738 257 E HN 0.492 nan 8.360 nan 0.000 0.459 258 D N -1.023 119.416 120.400 0.065 0.000 2.117 258 D HA -0.096 4.545 4.640 0.002 0.000 0.198 258 D C 1.836 178.102 176.300 -0.056 0.000 0.982 258 D CA 1.371 55.466 54.000 0.158 0.000 0.828 258 D CB -0.501 40.468 40.800 0.282 0.000 0.967 258 D HN 0.372 nan 8.370 nan 0.000 0.464 259 G N 0.882 109.518 108.800 -0.273 0.000 2.421 259 G HA2 -0.262 3.700 3.960 0.002 0.000 0.216 259 G HA3 -0.262 3.700 3.960 0.002 0.000 0.216 259 G C 1.763 176.344 174.900 -0.532 0.000 1.171 259 G CA 0.281 44.888 45.100 -0.823 0.000 0.775 259 G HN 0.195 nan 8.290 nan 0.000 0.543 260 R N 0.179 120.455 120.500 -0.373 0.000 2.091 260 R HA -0.077 4.264 4.340 0.002 0.000 0.238 260 R C 2.976 178.968 176.300 -0.514 0.000 1.136 260 R CA 1.528 57.379 56.100 -0.415 0.000 0.959 260 R CB -0.419 29.737 30.300 -0.239 0.000 0.856 260 R HN 0.448 nan 8.270 nan 0.000 0.437 261 S N 0.800 116.309 115.700 -0.317 0.000 2.368 261 S HA -0.128 4.343 4.470 0.002 0.000 0.224 261 S C 1.937 176.350 174.600 -0.312 0.000 1.029 261 S CA 1.018 59.081 58.200 -0.228 0.000 0.988 261 S CB -0.143 63.064 63.200 0.012 0.000 0.838 261 S HN 0.253 nan 8.310 nan 0.000 0.462 262 L N 1.309 122.222 121.223 -0.517 0.000 2.017 262 L HA 0.108 4.449 4.340 0.002 0.000 0.208 262 L C 2.244 178.861 176.870 -0.422 0.000 1.073 262 L CA 1.874 56.284 54.840 -0.716 0.000 0.745 262 L CB -0.977 40.448 42.059 -1.057 0.000 0.894 262 L HN 0.466 nan 8.230 nan 0.000 0.432 263 L N -0.886 120.102 121.223 -0.392 0.000 2.012 263 L HA -0.218 4.123 4.340 0.002 0.000 0.210 263 L C 2.694 179.248 176.870 -0.526 0.000 1.073 263 L CA 2.197 56.831 54.840 -0.343 0.000 0.748 263 L CB -1.066 40.717 42.059 -0.461 0.000 0.891 263 L HN 0.452 nan 8.230 nan 0.000 0.431 264 S N -1.157 114.007 115.700 -0.892 0.000 2.387 264 S HA -0.293 4.178 4.470 0.002 0.000 0.230 264 S C 1.957 176.133 174.600 -0.707 0.000 1.035 264 S CA 1.916 59.556 58.200 -0.933 0.000 1.014 264 S CB -0.258 62.404 63.200 -0.898 0.000 0.836 264 S HN 0.704 nan 8.310 nan 0.000 0.466 265 Q N -0.541 118.933 119.800 -0.543 0.000 2.245 265 Q HA 0.120 4.461 4.340 0.002 0.000 0.201 265 Q C 2.123 178.011 176.000 -0.186 0.000 0.955 265 Q CA 1.032 56.593 55.803 -0.403 0.000 0.870 265 Q CB -0.101 28.584 28.738 -0.087 0.000 0.945 265 Q HN 0.599 nan 8.270 nan 0.000 0.461 266 M N -0.434 119.058 119.600 -0.181 0.000 2.492 266 M HA -0.048 4.433 4.480 0.002 0.000 0.262 266 M C 0.676 176.906 176.300 -0.117 0.000 1.090 266 M CA 0.663 55.916 55.300 -0.078 0.000 1.110 266 M CB 0.396 32.955 32.600 -0.069 0.000 1.407 266 M HN 0.097 nan 8.290 nan 0.000 0.470 267 L N -1.120 119.955 121.223 -0.246 0.000 2.769 267 L HA 0.213 4.554 4.340 0.002 0.000 0.240 267 L C 0.076 176.903 176.870 -0.071 0.000 1.163 267 L CA 0.135 54.757 54.840 -0.365 0.000 0.962 267 L CB -1.020 40.812 42.059 -0.379 0.000 1.258 267 L HN 0.140 nan 8.230 nan 0.000 0.513 268 H N -1.929 117.165 119.070 0.041 0.000 3.034 268 H HA -0.076 4.481 4.556 0.002 0.000 0.324 268 H C 0.624 175.978 175.328 0.043 0.000 1.015 268 H CA 0.243 56.316 56.048 0.041 0.000 1.429 268 H CB 0.794 30.571 29.762 0.025 0.000 1.429 268 H HN 0.053 nan 8.280 nan 0.000 0.585 269 Y N 0.879 121.262 120.300 0.138 0.000 2.097 269 Y HA -0.222 4.329 4.550 0.002 0.000 0.282 269 Y C 1.492 176.768 175.900 -1.040 0.000 1.152 269 Y CA 1.545 59.469 58.100 -0.293 0.000 1.136 269 Y CB -0.136 38.283 38.460 -0.068 0.000 0.975 269 Y HN 0.654 nan 8.280 nan 0.000 0.498 270 D N 0.734 120.729 120.400 -0.675 0.000 2.363 270 D HA 0.011 4.652 4.640 0.002 0.000 0.263 270 D C -2.001 174.098 176.300 -0.335 0.000 1.258 270 D CA -1.783 51.754 54.000 -0.773 0.000 0.907 270 D CB 1.132 41.745 40.800 -0.312 0.000 1.107 270 D HN 0.053 nan 8.370 nan 0.000 0.495 271 P HA -0.102 nan 4.420 nan 0.000 0.221 271 P C 0.371 177.677 177.300 0.009 0.000 1.145 271 P CA 1.129 64.198 63.100 -0.051 0.000 0.795 271 P CB 0.189 31.901 31.700 0.020 0.000 0.775 272 N N -0.528 118.174 118.700 0.003 0.000 2.300 272 N HA -0.043 4.698 4.740 0.002 0.000 0.179 272 N C 1.484 177.000 175.510 0.010 0.000 1.016 272 N CA 0.686 53.750 53.050 0.025 0.000 0.876 272 N CB -0.276 38.234 38.487 0.039 0.000 0.979 272 N HN 0.166 nan 8.380 nan 0.000 0.432 273 K N 0.585 120.967 120.400 -0.029 0.000 2.305 273 K HA 0.078 4.399 4.320 0.002 0.000 0.199 273 K C 0.551 177.160 176.600 0.016 0.000 1.047 273 K CA -0.023 56.221 56.287 -0.071 0.000 0.976 273 K CB 0.259 32.635 32.500 -0.207 0.000 0.765 273 K HN 0.089 nan 8.250 nan 0.000 0.474 274 R N 1.925 122.479 120.500 0.091 0.000 2.570 274 R HA 0.091 4.432 4.340 0.002 0.000 0.277 274 R C -0.075 176.320 176.300 0.159 0.000 1.039 274 R CA -0.045 56.168 56.100 0.189 0.000 1.065 274 R CB 0.284 30.679 30.300 0.158 0.000 0.964 274 R HN 0.087 nan 8.270 nan 0.000 0.428 275 I N 3.204 123.876 120.570 0.170 0.000 2.692 275 I HA -0.071 4.100 4.170 0.002 0.000 0.284 275 I C 0.357 176.552 176.117 0.129 0.000 1.159 275 I CA 0.422 61.804 61.300 0.137 0.000 1.423 275 I CB 0.826 38.901 38.000 0.125 0.000 1.380 275 I HN 0.790 nan 8.210 nan 0.000 0.580 276 S N 5.692 121.466 115.700 0.123 0.000 2.614 276 S HA 0.348 4.819 4.470 0.002 0.000 0.265 276 S C 1.004 175.678 174.600 0.123 0.000 1.303 276 S CA -0.231 58.048 58.200 0.133 0.000 1.000 276 S CB 1.592 64.861 63.200 0.114 0.000 0.935 276 S HN 0.772 nan 8.310 nan 0.000 0.551 277 A N 0.826 123.721 122.820 0.126 0.000 1.969 277 A HA -0.020 4.301 4.320 0.002 0.000 0.218 277 A C 2.103 179.696 177.584 0.015 0.000 1.169 277 A CA 1.630 53.694 52.037 0.045 0.000 0.635 277 A CB -0.789 18.193 19.000 -0.030 0.000 0.810 277 A HN 0.806 nan 8.150 nan 0.000 0.445 278 K N 0.136 120.561 120.400 0.041 0.000 2.001 278 K HA 0.082 4.403 4.320 0.002 0.000 0.208 278 K C 2.041 178.680 176.600 0.065 0.000 1.048 278 K CA 1.518 57.825 56.287 0.034 0.000 0.932 278 K CB -0.515 32.012 32.500 0.044 0.000 0.715 278 K HN 0.304 nan 8.250 nan 0.000 0.437 279 A N 0.309 123.184 122.820 0.092 0.000 1.969 279 A HA 0.007 4.328 4.320 0.002 0.000 0.218 279 A C 2.274 179.964 177.584 0.177 0.000 1.169 279 A CA 1.753 53.863 52.037 0.122 0.000 0.635 279 A CB -0.845 18.225 19.000 0.117 0.000 0.810 279 A HN 0.386 nan 8.150 nan 0.000 0.445 280 A N -0.147 122.777 122.820 0.173 0.000 1.933 280 A HA -0.014 4.307 4.320 0.002 0.000 0.218 280 A C 2.034 179.841 177.584 0.371 0.000 1.175 280 A CA 1.354 53.541 52.037 0.251 0.000 0.628 280 A CB -0.560 18.546 19.000 0.176 0.000 0.814 280 A HN 0.470 nan 8.150 nan 0.000 0.444 281 L N -1.092 120.234 121.223 0.172 0.000 2.362 281 L HA -0.120 4.221 4.340 0.002 0.000 0.219 281 L C 2.512 179.583 176.870 0.334 0.000 1.134 281 L CA 0.801 55.700 54.840 0.097 0.000 0.807 281 L CB -0.219 41.756 42.059 -0.140 0.000 0.927 281 L HN 0.432 nan 8.230 nan 0.000 0.447 282 A N -2.533 120.467 122.820 0.300 0.000 2.308 282 A HA 0.004 4.325 4.320 0.002 0.000 0.217 282 A C 0.777 178.528 177.584 0.279 0.000 1.216 282 A CA -0.235 51.954 52.037 0.253 0.000 0.864 282 A CB -0.436 18.659 19.000 0.159 0.000 0.902 282 A HN 0.272 nan 8.150 nan 0.000 0.499 283 H N 1.338 120.590 119.070 0.304 0.000 2.764 283 H HA 0.115 4.672 4.556 0.002 0.000 0.341 283 H C -1.587 173.843 175.328 0.170 0.000 1.072 283 H CA -1.251 54.924 56.048 0.212 0.000 1.444 283 H CB 1.334 31.212 29.762 0.193 0.000 1.458 283 H HN 0.058 nan 8.280 nan 0.000 0.572 284 P HA -0.223 nan 4.420 nan 0.000 0.219 284 P C 1.457 178.822 177.300 0.109 0.000 1.144 284 P CA 0.914 64.001 63.100 -0.023 0.000 0.806 284 P CB -0.227 31.395 31.700 -0.130 0.000 0.771 285 F N 0.295 120.301 119.950 0.093 0.000 2.202 285 F HA -0.119 4.409 4.527 0.002 0.000 0.301 285 F C 1.459 177.037 175.800 -0.370 0.000 1.082 285 F CA 1.171 59.054 58.000 -0.194 0.000 1.313 285 F CB -0.748 37.988 39.000 -0.441 0.000 1.024 285 F HN -0.247 nan 8.300 nan 0.000 0.495 286 F N 0.034 120.032 119.950 0.080 0.000 2.693 286 F HA 0.124 4.652 4.527 0.002 0.000 0.303 286 F C 1.969 177.665 175.800 -0.174 0.000 1.143 286 F CA -0.031 57.890 58.000 -0.132 0.000 1.389 286 F CB -1.019 37.994 39.000 0.022 0.000 1.060 286 F HN -0.028 nan 8.300 nan 0.000 0.535 287 Q N 1.045 120.831 119.800 -0.024 0.000 2.046 287 Q HA -0.172 4.169 4.340 0.002 0.000 0.200 287 Q C 0.929 176.875 176.000 -0.090 0.000 0.975 287 Q CA 1.833 57.613 55.803 -0.038 0.000 0.836 287 Q CB -0.189 28.530 28.738 -0.031 0.000 0.896 287 Q HN 0.485 nan 8.270 nan 0.000 0.428 288 D N -1.240 119.078 120.400 -0.137 0.000 2.706 288 D HA 0.123 4.764 4.640 0.002 0.000 0.236 288 D C -0.814 175.373 176.300 -0.188 0.000 1.231 288 D CA -0.230 53.683 54.000 -0.144 0.000 0.828 288 D CB 0.086 40.810 40.800 -0.127 0.000 1.015 288 D HN -0.131 nan 8.370 nan 0.000 0.484 289 V N 1.133 120.910 119.914 -0.227 0.000 2.508 289 V HA 0.378 4.499 4.120 0.002 0.000 0.281 289 V C 1.002 176.963 176.094 -0.223 0.000 1.041 289 V CA 0.006 62.137 62.300 -0.281 0.000 1.016 289 V CB 0.663 32.185 31.823 -0.501 0.000 0.984 289 V HN 0.581 nan 8.190 nan 0.000 0.478 290 T N 1.616 116.068 114.554 -0.170 0.000 2.910 290 T HA 0.557 4.908 4.350 0.002 0.000 0.287 290 T C -0.516 174.125 174.700 -0.098 0.000 1.050 290 T CA -0.979 61.050 62.100 -0.118 0.000 1.011 290 T CB 2.050 70.861 68.868 -0.095 0.000 1.195 290 T HN 0.493 nan 8.240 nan 0.000 0.540 291 K N 2.152 122.510 120.400 -0.069 0.000 2.533 291 K HA 0.395 4.716 4.320 0.002 0.000 0.207 291 K C -2.509 174.055 176.600 -0.060 0.000 1.052 291 K CA -1.836 54.419 56.287 -0.052 0.000 1.030 291 K CB 0.246 32.732 32.500 -0.023 0.000 1.522 291 K HN 0.463 nan 8.250 nan 0.000 0.543 292 P HA 0.037 nan 4.420 nan 0.000 0.274 292 P C -0.637 176.617 177.300 -0.076 0.000 1.231 292 P CA -0.651 62.404 63.100 -0.074 0.000 0.790 292 P CB 0.858 32.510 31.700 -0.080 0.000 0.951 293 V N -0.543 119.338 119.914 -0.054 0.000 2.481 293 V HA 0.577 4.698 4.120 0.002 0.000 0.286 293 V C -2.076 173.996 176.094 -0.037 0.000 1.042 293 V CA -2.030 60.239 62.300 -0.052 0.000 0.928 293 V CB 0.591 32.380 31.823 -0.057 0.000 0.986 293 V HN 0.484 nan 8.190 nan 0.000 0.462 294 P HA 0.291 nan 4.420 nan 0.000 0.276 294 P C -1.038 176.295 177.300 0.056 0.000 1.252 294 P CA -0.199 62.922 63.100 0.035 0.000 0.802 294 P CB 0.555 32.160 31.700 -0.158 0.000 1.035 295 H N 1.045 120.196 119.070 0.135 0.000 2.746 295 H HA 0.404 4.961 4.556 0.002 0.000 0.269 295 H C -0.445 174.979 175.328 0.159 0.000 1.248 295 H CA -0.771 55.345 56.048 0.113 0.000 1.258 295 H CB -0.457 29.371 29.762 0.109 0.000 1.441 295 H HN 0.150 nan 8.280 nan 0.000 0.508 296 L N 1.898 123.249 121.223 0.213 0.000 2.329 296 L HA 0.614 4.956 4.340 0.002 0.000 0.279 296 L C -0.290 176.678 176.870 0.163 0.000 1.014 296 L CA -1.215 53.724 54.840 0.166 0.000 0.814 296 L CB 1.418 43.465 42.059 -0.021 0.000 1.257 296 L HN 0.274 nan 8.230 nan 0.000 0.424 297 R N 2.668 123.267 120.500 0.164 0.000 2.294 297 R HA 0.805 5.146 4.340 0.002 0.000 0.319 297 R C -1.155 175.207 176.300 0.104 0.000 0.984 297 R CA -0.398 55.778 56.100 0.127 0.000 0.861 297 R CB 0.450 30.819 30.300 0.115 0.000 1.104 297 R HN 0.876 nan 8.270 nan 0.000 0.451 298 L N 0.000 121.275 121.223 0.087 0.000 2.949 298 L HA 0.000 4.341 4.340 0.002 0.000 0.249 298 L CA 0.000 54.902 54.840 0.104 0.000 0.813 298 L CB 0.000 42.112 42.059 0.088 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502