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 5cts_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSTNLKDVL AALIPKEQAR IKTFRQQHGG TALGQITVDM SYGGMRGMKG DATA SEQUENCE LVYETSVLDP DEGIRFRGFS IPECQKLLPK GGXGGEPLPE GLFWLLVTGQ DATA SEQUENCE IPTGAQVSWL SKEWAKRAAL PSHVVTMLDN FPTNLHPMSQ LSAAITALNS DATA SEQUENCE ESNFARAYAE GILRTKYWEM VYESAMDLIA KLPCVAAKIY RNLYRAGSSI DATA SEQUENCE GAIDSKLDWS HNFTNMLGYT DAQFTELMRL YLTIHSDHEG GNVSAHTSHL DATA SEQUENCE VGSALSDPYL SFAAAMNGLA GPLHGLANQE VLGWLAQLQK AXXXAGADAS DATA SEQUENCE LRDYIWNTLN SGRVVPGYGH AVLRKTDPRY TCQREFALKH LPGDPMFKLV DATA SEQUENCE AQLYKIVPNV LLEQGAAANP WPNVDAHSGV LLQYYGMTEM NYYTVLFGVS DATA SEQUENCE RALGVLAQLI WSRALGFPLE RPKSMSTDGL IAL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 2 S N -1.682 114.015 115.700 -0.006 0.000 3.845 2 S HA 0.064 4.513 4.470 -0.036 0.000 0.641 2 S C 0.492 175.083 174.600 -0.015 0.000 1.900 2 S CA 0.779 58.975 58.200 -0.007 0.000 2.062 2 S CB -1.235 61.961 63.200 -0.006 0.000 0.327 2 S HN 2.475 nan 8.310 nan 0.000 1.788 3 S N -0.949 114.739 115.700 -0.020 0.000 2.788 3 S HA 0.771 5.220 4.470 -0.036 0.000 0.291 3 S C -0.503 174.045 174.600 -0.088 0.000 1.061 3 S CA 0.210 58.390 58.200 -0.033 0.000 0.923 3 S CB 1.354 64.554 63.200 -0.001 0.000 1.339 3 S HN 0.920 nan 8.310 nan 0.000 0.591 4 T N 2.483 116.945 114.554 -0.154 0.000 2.832 4 T HA 0.386 4.714 4.350 -0.036 0.000 0.296 4 T C -0.450 173.841 174.700 -0.682 0.000 0.968 4 T CA -0.104 61.778 62.100 -0.363 0.000 1.107 4 T CB -0.245 68.363 68.868 -0.434 0.000 0.916 4 T HN 0.565 nan 8.240 nan 0.000 0.517 5 N N 2.559 120.902 118.700 -0.595 0.000 2.812 5 N HA 0.139 4.858 4.740 -0.036 0.000 0.262 5 N C 0.630 175.878 175.510 -0.436 0.000 1.241 5 N CA -0.396 52.276 53.050 -0.630 0.000 0.854 5 N CB 0.663 39.018 38.487 -0.220 0.000 1.506 5 N HN 0.355 nan 8.380 nan 0.000 0.576 6 L N 4.164 125.041 121.223 -0.576 0.000 2.021 6 L HA -0.166 4.152 4.340 -0.036 0.000 0.215 6 L C 2.167 178.877 176.870 -0.267 0.000 1.074 6 L CA 2.021 56.640 54.840 -0.370 0.000 0.760 6 L CB -0.382 41.650 42.059 -0.045 0.000 0.889 6 L HN 0.605 nan 8.230 nan 0.000 0.433 7 K N -1.010 119.236 120.400 -0.258 0.000 2.103 7 K HA -0.205 4.093 4.320 -0.036 0.000 0.207 7 K C 1.730 178.233 176.600 -0.162 0.000 1.048 7 K CA 1.687 57.736 56.287 -0.397 0.000 0.930 7 K CB -0.114 32.063 32.500 -0.538 0.000 0.716 7 K HN 0.444 nan 8.250 nan 0.000 0.444 8 D N -0.117 120.200 120.400 -0.137 0.000 2.149 8 D HA -0.110 4.508 4.640 -0.036 0.000 0.201 8 D C 1.888 178.125 176.300 -0.104 0.000 0.972 8 D CA 0.705 54.653 54.000 -0.087 0.000 0.835 8 D CB -0.030 40.724 40.800 -0.077 0.000 0.966 8 D HN -0.014 nan 8.370 nan 0.000 0.476 9 V N 1.146 120.974 119.914 -0.144 0.000 2.261 9 V HA -0.212 3.886 4.120 -0.036 0.000 0.246 9 V C 2.707 178.690 176.094 -0.187 0.000 1.047 9 V CA 1.097 63.314 62.300 -0.137 0.000 1.015 9 V CB -0.448 31.280 31.823 -0.158 0.000 0.642 9 V HN 0.197 nan 8.190 nan 0.000 0.446 10 L N 0.023 121.076 121.223 -0.284 0.000 2.013 10 L HA -0.254 4.064 4.340 -0.036 0.000 0.212 10 L C 2.726 179.300 176.870 -0.495 0.000 1.073 10 L CA 1.818 56.383 54.840 -0.459 0.000 0.753 10 L CB -0.789 40.897 42.059 -0.622 0.000 0.890 10 L HN 0.399 nan 8.230 nan 0.000 0.432 11 A N -0.327 122.323 122.820 -0.283 0.000 1.948 11 A HA -0.249 4.050 4.320 -0.036 0.000 0.220 11 A C 2.444 179.954 177.584 -0.123 0.000 1.177 11 A CA 2.019 53.985 52.037 -0.119 0.000 0.636 11 A CB -0.662 18.363 19.000 0.042 0.000 0.815 11 A HN 0.484 nan 8.150 nan 0.000 0.449 12 A N -0.902 121.850 122.820 -0.112 0.000 1.898 12 A HA 0.126 4.425 4.320 -0.036 0.000 0.214 12 A C 2.187 179.730 177.584 -0.070 0.000 1.183 12 A CA 1.261 53.256 52.037 -0.071 0.000 0.622 12 A CB -0.490 18.482 19.000 -0.047 0.000 0.824 12 A HN 0.456 nan 8.150 nan 0.000 0.444 13 L N -0.464 120.708 121.223 -0.085 0.000 2.005 13 L HA -0.149 4.169 4.340 -0.036 0.000 0.207 13 L C 2.436 179.317 176.870 0.018 0.000 1.072 13 L CA 1.288 56.123 54.840 -0.008 0.000 0.744 13 L CB -0.349 41.736 42.059 0.044 0.000 0.895 13 L HN 0.402 nan 8.230 nan 0.000 0.433 14 I N -0.128 120.343 120.570 -0.164 0.000 2.113 14 I HA -0.299 3.849 4.170 -0.036 0.000 0.242 14 I C -0.557 175.524 176.117 -0.059 0.000 1.064 14 I CA 1.833 63.013 61.300 -0.200 0.000 1.320 14 I CB -1.550 36.074 38.000 -0.627 0.000 1.028 14 I HN 0.269 nan 8.210 nan 0.000 0.406 15 P HA -0.161 nan 4.420 nan 0.000 0.217 15 P C 1.337 178.639 177.300 0.003 0.000 1.150 15 P CA 1.588 64.676 63.100 -0.020 0.000 0.832 15 P CB -0.085 31.604 31.700 -0.017 0.000 0.787 16 K N -0.310 120.091 120.400 0.003 0.000 2.026 16 K HA -0.183 4.116 4.320 -0.036 0.000 0.208 16 K C 2.205 178.813 176.600 0.014 0.000 1.048 16 K CA 1.352 57.643 56.287 0.007 0.000 0.929 16 K CB -0.394 32.106 32.500 -0.001 0.000 0.713 16 K HN -0.000 nan 8.250 nan 0.000 0.439 17 E N 1.437 121.653 120.200 0.028 0.000 2.077 17 E HA -0.183 4.145 4.350 -0.036 0.000 0.193 17 E C 1.963 178.592 176.600 0.048 0.000 0.989 17 E CA 1.416 57.826 56.400 0.018 0.000 0.800 17 E CB -0.020 29.702 29.700 0.038 0.000 0.746 17 E HN 0.217 nan 8.360 nan 0.000 0.452 18 Q N -0.578 119.260 119.800 0.063 0.000 2.077 18 Q HA -0.218 4.100 4.340 -0.036 0.000 0.206 18 Q C 2.130 178.170 176.000 0.067 0.000 0.989 18 Q CA 1.798 57.642 55.803 0.068 0.000 0.853 18 Q CB -0.287 28.477 28.738 0.044 0.000 0.907 18 Q HN 0.374 nan 8.270 nan 0.000 0.418 19 A N 1.197 124.046 122.820 0.048 0.000 1.877 19 A HA -0.233 4.065 4.320 -0.036 0.000 0.216 19 A C 2.011 179.629 177.584 0.056 0.000 1.186 19 A CA 1.671 53.735 52.037 0.045 0.000 0.620 19 A CB -0.608 18.409 19.000 0.029 0.000 0.822 19 A HN 0.336 nan 8.150 nan 0.000 0.443 20 R N -0.064 120.464 120.500 0.047 0.000 2.081 20 R HA -0.064 4.255 4.340 -0.036 0.000 0.235 20 R C 1.816 178.175 176.300 0.099 0.000 1.131 20 R CA 1.877 58.004 56.100 0.046 0.000 0.960 20 R CB -0.416 29.884 30.300 -0.001 0.000 0.856 20 R HN 0.525 nan 8.270 nan 0.000 0.436 21 I N 1.719 122.361 120.570 0.120 0.000 2.439 21 I HA -0.226 3.922 4.170 -0.036 0.000 0.251 21 I C 2.373 178.608 176.117 0.197 0.000 1.139 21 I CA 1.349 62.771 61.300 0.203 0.000 1.438 21 I CB -0.336 37.787 38.000 0.204 0.000 1.085 21 I HN 0.302 nan 8.210 nan 0.000 0.427 22 K N 1.290 121.771 120.400 0.134 0.000 2.002 22 K HA -0.140 4.158 4.320 -0.036 0.000 0.209 22 K C 1.880 178.539 176.600 0.100 0.000 1.048 22 K CA 2.113 58.462 56.287 0.103 0.000 0.930 22 K CB -0.952 31.593 32.500 0.076 0.000 0.714 22 K HN 0.108 nan 8.250 nan 0.000 0.438 23 T N 0.756 115.375 114.554 0.109 0.000 2.759 23 T HA -0.168 4.160 4.350 -0.036 0.000 0.269 23 T C 1.474 176.274 174.700 0.166 0.000 1.042 23 T CA 1.437 63.602 62.100 0.108 0.000 1.140 23 T CB -0.507 68.421 68.868 0.100 0.000 0.864 23 T HN 0.398 nan 8.240 nan 0.000 0.455 24 F N 1.919 121.899 119.950 0.050 0.000 2.134 24 F HA -0.099 4.405 4.527 -0.038 0.000 0.299 24 F C 2.604 178.460 175.800 0.094 0.000 1.097 24 F CA 0.994 59.041 58.000 0.078 0.000 1.264 24 F CB 0.011 39.043 39.000 0.053 0.000 1.001 24 F HN -0.074 nan 8.300 nan 0.000 0.479 25 R N 0.017 120.494 120.500 -0.039 0.000 2.090 25 R HA -0.154 4.165 4.340 -0.036 0.000 0.228 25 R C 2.297 178.525 176.300 -0.121 0.000 1.110 25 R CA 1.465 57.450 56.100 -0.191 0.000 0.973 25 R CB -0.528 29.733 30.300 -0.065 0.000 0.869 25 R HN 0.422 nan 8.270 nan 0.000 0.440 26 Q N 0.294 120.072 119.800 -0.038 0.000 2.181 26 Q HA -0.223 4.095 4.340 -0.036 0.000 0.205 26 Q C 1.990 177.945 176.000 -0.075 0.000 0.980 26 Q CA 1.529 57.310 55.803 -0.038 0.000 0.862 26 Q CB 0.167 28.902 28.738 -0.005 0.000 0.905 26 Q HN 0.341 nan 8.270 nan 0.000 0.429 27 Q N -1.633 118.118 119.800 -0.082 0.000 2.297 27 Q HA -0.068 4.250 4.340 -0.036 0.000 0.203 27 Q C 0.916 176.697 176.000 -0.365 0.000 0.931 27 Q CA 0.589 56.286 55.803 -0.178 0.000 0.885 27 Q CB 0.565 29.257 28.738 -0.078 0.000 0.991 27 Q HN 0.454 nan 8.270 nan 0.000 0.498 28 H N -2.160 116.772 119.070 -0.232 0.000 3.058 28 H HA 0.199 4.733 4.556 -0.036 0.000 0.266 28 H C 1.453 176.585 175.328 -0.326 0.000 1.135 28 H CA 0.587 56.456 56.048 -0.298 0.000 1.174 28 H CB 0.934 30.445 29.762 -0.419 0.000 1.581 28 H HN 0.349 nan 8.280 nan 0.000 0.553 29 G N 0.547 109.221 108.800 -0.210 0.000 2.517 29 G HA2 -0.269 3.669 3.960 -0.036 0.000 0.222 29 G HA3 -0.269 3.669 3.960 -0.036 0.000 0.222 29 G C 1.775 176.616 174.900 -0.099 0.000 1.109 29 G CA 1.021 46.021 45.100 -0.166 0.000 0.746 29 G HN 0.435 nan 8.290 nan 0.000 0.576 30 G N -0.538 108.214 108.800 -0.080 0.000 2.623 30 G HA2 0.130 4.068 3.960 -0.036 0.000 0.214 30 G HA3 0.130 4.068 3.960 -0.036 0.000 0.214 30 G C 0.807 175.691 174.900 -0.027 0.000 1.138 30 G CA 0.582 45.651 45.100 -0.051 0.000 0.794 30 G HN 0.346 nan 8.290 nan 0.000 0.535 31 T N 1.997 116.546 114.554 -0.008 0.000 2.867 31 T HA 0.432 4.760 4.350 -0.036 0.000 0.297 31 T C 0.542 175.246 174.700 0.006 0.000 0.989 31 T CA 0.076 62.196 62.100 0.034 0.000 1.159 31 T CB 1.235 70.185 68.868 0.136 0.000 0.928 31 T HN 0.316 nan 8.240 nan 0.000 0.538 32 A N 3.707 126.533 122.820 0.009 0.000 2.396 32 A HA 0.402 4.701 4.320 -0.036 0.000 0.279 32 A C 0.997 178.583 177.584 0.003 0.000 1.165 32 A CA -0.457 51.581 52.037 0.001 0.000 0.824 32 A CB -0.031 18.970 19.000 0.001 0.000 1.100 32 A HN 0.837 nan 8.150 nan 0.000 0.516 33 L N 2.461 123.682 121.223 -0.004 0.000 2.554 33 L HA 0.457 4.776 4.340 -0.036 0.000 0.225 33 L C 0.985 177.851 176.870 -0.007 0.000 1.104 33 L CA 1.488 56.326 54.840 -0.004 0.000 0.866 33 L CB 0.181 42.236 42.059 -0.006 0.000 1.047 33 L HN 0.959 nan 8.230 nan 0.000 0.468 34 G N -1.667 107.129 108.800 -0.007 0.000 2.322 34 G HA2 0.332 4.271 3.960 -0.036 0.000 0.295 34 G HA3 0.332 4.271 3.960 -0.036 0.000 0.295 34 G C -1.702 173.194 174.900 -0.007 0.000 1.369 34 G CA -0.706 44.389 45.100 -0.008 0.000 0.821 34 G HN -0.080 nan 8.290 nan 0.000 0.536 35 Q N -1.041 118.756 119.800 -0.005 0.000 2.359 35 Q HA 0.716 5.035 4.340 -0.036 0.000 0.275 35 Q C -0.650 175.348 176.000 -0.003 0.000 1.082 35 Q CA -0.842 54.959 55.803 -0.003 0.000 0.849 35 Q CB 2.884 31.622 28.738 0.001 0.000 1.377 35 Q HN 0.479 nan 8.270 nan 0.000 0.452 36 I N 1.440 122.009 120.570 -0.001 0.000 2.406 36 I HA 0.359 4.507 4.170 -0.036 0.000 0.290 36 I C 0.014 176.135 176.117 0.007 0.000 0.999 36 I CA -0.571 60.729 61.300 -0.001 0.000 1.124 36 I CB 1.735 39.731 38.000 -0.006 0.000 1.289 36 I HN 0.677 nan 8.210 nan 0.000 0.441 37 T N 1.696 116.259 114.554 0.015 0.000 2.949 37 T HA 0.405 4.733 4.350 -0.036 0.000 0.287 37 T C 1.044 175.771 174.700 0.045 0.000 1.034 37 T CA -0.727 61.390 62.100 0.028 0.000 1.018 37 T CB 2.054 70.940 68.868 0.031 0.000 1.135 37 T HN 0.191 nan 8.240 nan 0.000 0.532 38 V N 0.960 120.918 119.914 0.074 0.000 2.295 38 V HA -0.138 3.960 4.120 -0.036 0.000 0.246 38 V C 2.499 178.729 176.094 0.226 0.000 1.049 38 V CA 2.099 64.486 62.300 0.145 0.000 1.024 38 V CB -0.835 31.086 31.823 0.163 0.000 0.648 38 V HN 0.887 nan 8.190 nan 0.000 0.447 39 D N -0.484 120.007 120.400 0.153 0.000 2.182 39 D HA -0.175 4.444 4.640 -0.036 0.000 0.201 39 D C 2.153 178.527 176.300 0.122 0.000 0.986 39 D CA 1.381 55.466 54.000 0.141 0.000 0.847 39 D CB -0.217 40.624 40.800 0.068 0.000 0.942 39 D HN 0.376 nan 8.370 nan 0.000 0.467 40 M N -0.152 119.493 119.600 0.075 0.000 2.175 40 M HA -0.115 4.343 4.480 -0.036 0.000 0.264 40 M C 2.222 178.539 176.300 0.028 0.000 1.063 40 M CA 0.897 56.222 55.300 0.041 0.000 1.119 40 M CB 0.062 32.673 32.600 0.019 0.000 1.377 40 M HN -0.126 nan 8.290 nan 0.000 0.415 41 S N -0.719 114.988 115.700 0.013 0.000 2.383 41 S HA -0.108 4.340 4.470 -0.036 0.000 0.227 41 S C 1.568 176.097 174.600 -0.119 0.000 1.026 41 S CA 1.083 59.234 58.200 -0.083 0.000 0.981 41 S CB -0.295 62.807 63.200 -0.163 0.000 0.818 41 S HN 0.411 nan 8.310 nan 0.000 0.472 42 Y N 1.198 121.498 120.300 -0.001 0.000 2.475 42 Y HA 0.189 4.718 4.550 -0.035 0.000 0.289 42 Y C 2.263 178.160 175.900 -0.004 0.000 1.121 42 Y CA 0.356 58.455 58.100 -0.002 0.000 1.257 42 Y CB -0.307 38.153 38.460 -0.001 0.000 1.026 42 Y HN 0.320 nan 8.280 nan 0.000 0.555 43 G N -1.170 107.713 108.800 0.139 0.000 3.314 43 G HA2 0.340 4.278 3.960 -0.036 0.000 0.238 43 G HA3 0.340 4.278 3.960 -0.036 0.000 0.238 43 G C 1.130 176.052 174.900 0.036 0.000 1.184 43 G CA 0.159 45.306 45.100 0.078 0.000 0.806 43 G HN 0.453 nan 8.290 nan 0.000 0.536 44 G N 0.444 109.259 108.800 0.025 0.000 2.198 44 G HA2 -0.282 3.656 3.960 -0.036 0.000 0.257 44 G HA3 -0.282 3.656 3.960 -0.036 0.000 0.257 44 G C 0.843 175.743 174.900 0.000 0.000 1.042 44 G CA 0.251 45.355 45.100 0.006 0.000 0.791 44 G HN 0.919 nan 8.290 nan 0.000 0.502 45 M N -2.956 116.644 119.600 -0.000 0.000 2.856 45 M HA -0.196 4.263 4.480 -0.036 0.000 0.189 45 M C 0.965 177.257 176.300 -0.012 0.000 0.612 45 M CA 1.501 56.796 55.300 -0.008 0.000 0.673 45 M CB -0.804 31.791 32.600 -0.009 0.000 2.440 45 M HN 0.430 nan 8.290 nan 0.000 0.437 46 R N 1.356 121.854 120.500 -0.003 0.000 2.446 46 R HA 0.326 4.644 4.340 -0.036 0.000 0.314 46 R C 1.276 177.573 176.300 -0.004 0.000 1.003 46 R CA 1.862 57.959 56.100 -0.005 0.000 1.018 46 R CB -0.041 30.261 30.300 0.004 0.000 0.945 46 R HN 0.515 nan 8.270 nan 0.000 0.419 47 G N 3.053 111.846 108.800 -0.012 0.000 2.176 47 G HA2 -0.304 3.635 3.960 -0.036 0.000 0.253 47 G HA3 -0.304 3.635 3.960 -0.036 0.000 0.253 47 G C 0.192 175.081 174.900 -0.019 0.000 0.979 47 G CA 0.118 45.211 45.100 -0.011 0.000 0.641 47 G HN 0.544 nan 8.290 nan 0.000 0.530 48 M N 1.100 120.684 119.600 -0.025 0.000 2.180 48 M HA 0.332 4.791 4.480 -0.036 0.000 0.358 48 M C 0.242 176.513 176.300 -0.048 0.000 1.233 48 M CA -0.160 55.121 55.300 -0.031 0.000 1.114 48 M CB 0.590 33.172 32.600 -0.030 0.000 1.594 48 M HN 0.060 nan 8.290 nan 0.000 0.467 49 K N 3.075 123.448 120.400 -0.044 0.000 2.220 49 K HA 0.187 4.486 4.320 -0.036 0.000 0.283 49 K C 0.817 177.381 176.600 -0.061 0.000 1.098 49 K CA -0.216 56.039 56.287 -0.053 0.000 0.928 49 K CB 0.315 32.792 32.500 -0.038 0.000 1.214 49 K HN 0.920 nan 8.250 nan 0.000 0.442 50 G N 2.774 111.521 108.800 -0.089 0.000 2.781 50 G HA2 0.136 4.074 3.960 -0.036 0.000 0.208 50 G HA3 0.136 4.074 3.960 -0.036 0.000 0.208 50 G C -0.051 174.784 174.900 -0.108 0.000 1.099 50 G CA 0.062 45.106 45.100 -0.093 0.000 0.776 50 G HN 0.345 nan 8.290 nan 0.000 0.532 51 L N 0.189 121.330 121.223 -0.137 0.000 2.393 51 L HA 0.628 4.946 4.340 -0.036 0.000 0.260 51 L C -0.970 175.843 176.870 -0.095 0.000 1.002 51 L CA -0.837 53.916 54.840 -0.145 0.000 0.818 51 L CB 3.114 45.016 42.059 -0.262 0.000 1.369 51 L HN -0.177 nan 8.230 nan 0.000 0.412 52 V N 1.973 121.837 119.914 -0.082 0.000 2.427 52 V HA 0.418 4.516 4.120 -0.036 0.000 0.286 52 V C -1.450 174.766 176.094 0.203 0.000 1.034 52 V CA -0.442 61.867 62.300 0.015 0.000 0.893 52 V CB 1.475 33.283 31.823 -0.025 0.000 0.982 52 V HN 0.581 nan 8.190 nan 0.000 0.452 53 Y N 3.015 123.337 120.300 0.035 0.000 2.330 53 Y HA 0.389 4.914 4.550 -0.042 0.000 0.324 53 Y C 0.652 176.578 175.900 0.044 0.000 1.093 53 Y CA -0.410 57.730 58.100 0.067 0.000 1.103 53 Y CB 2.062 40.496 38.460 -0.043 0.000 1.183 53 Y HN 0.704 nan 8.280 nan 0.000 0.433 54 E N 0.965 121.109 120.200 -0.093 0.000 2.340 54 E HA -0.047 4.281 4.350 -0.036 0.000 0.194 54 E C 1.739 178.269 176.600 -0.118 0.000 0.996 54 E CA 1.227 57.554 56.400 -0.121 0.000 0.869 54 E CB 0.500 30.045 29.700 -0.258 0.000 0.835 54 E HN 0.862 nan 8.360 nan 0.000 0.493 55 T N -1.509 112.958 114.554 -0.145 0.000 2.867 55 T HA -0.063 4.265 4.350 -0.036 0.000 0.268 55 T C 0.999 175.805 174.700 0.176 0.000 1.057 55 T CA 0.718 62.817 62.100 -0.002 0.000 1.136 55 T CB -0.087 68.785 68.868 0.007 0.000 0.874 55 T HN 0.089 nan 8.240 nan 0.000 0.466 56 S N -0.629 115.224 115.700 0.255 0.000 2.550 56 S HA 0.669 5.117 4.470 -0.036 0.000 0.270 56 S C -1.445 173.205 174.600 0.084 0.000 1.145 56 S CA -0.991 57.321 58.200 0.187 0.000 0.852 56 S CB 2.243 65.603 63.200 0.266 0.000 1.119 56 S HN 0.155 nan 8.310 nan 0.000 0.465 57 V N 2.124 122.006 119.914 -0.053 0.000 2.588 57 V HA 0.601 4.699 4.120 -0.036 0.000 0.304 57 V C -1.022 174.961 176.094 -0.186 0.000 1.042 57 V CA -0.696 61.545 62.300 -0.098 0.000 0.877 57 V CB 1.578 33.353 31.823 -0.080 0.000 0.996 57 V HN 0.919 nan 8.190 nan 0.000 0.425 58 L N 4.266 125.363 121.223 -0.211 0.000 2.272 58 L HA 0.542 4.861 4.340 -0.036 0.000 0.289 58 L C -0.139 176.629 176.870 -0.168 0.000 1.032 58 L CA 0.340 55.024 54.840 -0.260 0.000 0.810 58 L CB 1.168 43.005 42.059 -0.369 0.000 1.205 58 L HN 0.751 nan 8.230 nan 0.000 0.422 59 D N 6.466 126.774 120.400 -0.154 0.000 2.249 59 D HA 0.251 4.870 4.640 -0.036 0.000 0.246 59 D C -1.970 174.272 176.300 -0.096 0.000 1.114 59 D CA -1.746 52.188 54.000 -0.110 0.000 0.854 59 D CB 2.424 43.161 40.800 -0.104 0.000 1.132 59 D HN 0.365 nan 8.370 nan 0.000 0.461 60 P HA -0.104 nan 4.420 nan 0.000 0.217 60 P C 0.454 177.728 177.300 -0.043 0.000 1.148 60 P CA 1.138 64.214 63.100 -0.040 0.000 0.828 60 P CB 0.476 32.167 31.700 -0.015 0.000 0.783 61 D N -1.211 119.157 120.400 -0.053 0.000 2.414 61 D HA -0.027 4.592 4.640 -0.036 0.000 0.237 61 D C 1.749 178.003 176.300 -0.078 0.000 0.975 61 D CA 0.713 54.677 54.000 -0.060 0.000 0.917 61 D CB -0.206 40.563 40.800 -0.051 0.000 1.061 61 D HN 0.085 nan 8.370 nan 0.000 0.480 62 E N 0.484 120.636 120.200 -0.079 0.000 2.158 62 E HA 0.183 4.511 4.350 -0.036 0.000 0.191 62 E C 0.942 177.485 176.600 -0.094 0.000 0.982 62 E CA 0.676 57.026 56.400 -0.083 0.000 0.823 62 E CB 0.233 29.885 29.700 -0.081 0.000 0.766 62 E HN 0.351 nan 8.360 nan 0.000 0.468 63 G N -0.147 108.587 108.800 -0.109 0.000 2.582 63 G HA2 -0.263 3.676 3.960 -0.036 0.000 0.222 63 G HA3 -0.263 3.676 3.960 -0.036 0.000 0.222 63 G C -0.582 174.218 174.900 -0.167 0.000 1.311 63 G CA -0.508 44.520 45.100 -0.120 0.000 0.915 63 G HN 0.180 nan 8.290 nan 0.000 0.528 64 I N 1.221 121.680 120.570 -0.185 0.000 2.692 64 I HA 0.494 4.642 4.170 -0.036 0.000 0.284 64 I C 0.896 176.762 176.117 -0.419 0.000 1.159 64 I CA 0.196 61.292 61.300 -0.341 0.000 1.423 64 I CB 0.314 38.120 38.000 -0.324 0.000 1.380 64 I HN 0.543 nan 8.210 nan 0.000 0.580 65 R N 6.335 126.566 120.500 -0.447 0.000 2.532 65 R HA 0.331 4.650 4.340 -0.036 0.000 0.297 65 R C -0.152 175.947 176.300 -0.335 0.000 0.984 65 R CA -0.518 55.375 56.100 -0.345 0.000 0.884 65 R CB 1.138 31.341 30.300 -0.162 0.000 1.182 65 R HN 0.474 nan 8.270 nan 0.000 0.442 66 F N 1.256 121.279 119.950 0.121 0.000 2.049 66 F HA 0.106 4.610 4.527 -0.039 0.000 0.288 66 F C 2.471 178.375 175.800 0.175 0.000 1.141 66 F CA 0.861 58.955 58.000 0.157 0.000 1.165 66 F CB -0.367 38.732 39.000 0.164 0.000 1.012 66 F HN 0.421 nan 8.300 nan 0.000 0.475 67 R N -0.104 120.689 120.500 0.488 0.000 2.060 67 R HA 0.195 4.514 4.340 -0.036 0.000 0.206 67 R C 1.579 177.876 176.300 -0.005 0.000 1.226 67 R CA 1.297 57.526 56.100 0.215 0.000 1.002 67 R CB -1.047 29.295 30.300 0.070 0.000 0.791 67 R HN 0.329 nan 8.270 nan 0.000 0.489 68 G N -0.647 108.022 108.800 -0.217 0.000 3.774 68 G HA2 0.217 4.156 3.960 -0.036 0.000 0.287 68 G HA3 0.217 4.156 3.960 -0.036 0.000 0.287 68 G C -0.776 173.942 174.900 -0.304 0.000 1.030 68 G CA -0.458 44.479 45.100 -0.271 0.000 0.824 68 G HN 0.101 nan 8.290 nan 0.000 0.518 69 F N 2.693 122.662 119.950 0.031 0.000 2.404 69 F HA 0.396 4.901 4.527 -0.037 0.000 0.358 69 F C 1.254 177.083 175.800 0.049 0.000 1.120 69 F CA -0.934 57.104 58.000 0.064 0.000 1.144 69 F CB 1.268 40.338 39.000 0.117 0.000 1.133 69 F HN 0.069 nan 8.300 nan 0.000 0.495 70 S N 3.216 119.022 115.700 0.175 0.000 2.624 70 S HA 0.324 4.773 4.470 -0.036 0.000 0.263 70 S C 1.343 176.042 174.600 0.164 0.000 1.287 70 S CA -0.765 57.484 58.200 0.082 0.000 0.990 70 S CB 0.805 64.022 63.200 0.030 0.000 0.950 70 S HN 0.621 nan 8.310 nan 0.000 0.561 71 I N 1.391 122.028 120.570 0.112 0.000 2.127 71 I HA -0.098 4.050 4.170 -0.036 0.000 0.241 71 I C -0.661 175.523 176.117 0.111 0.000 1.075 71 I CA 1.237 62.628 61.300 0.152 0.000 1.334 71 I CB -1.644 36.415 38.000 0.099 0.000 1.040 71 I HN 0.525 nan 8.210 nan 0.000 0.405 72 P HA -0.168 nan 4.420 nan 0.000 0.216 72 P C 1.246 178.593 177.300 0.078 0.000 1.150 72 P CA 1.513 64.648 63.100 0.059 0.000 0.837 72 P CB -0.105 31.617 31.700 0.036 0.000 0.786 73 E N -1.024 119.245 120.200 0.115 0.000 2.110 73 E HA -0.145 4.183 4.350 -0.036 0.000 0.193 73 E C 2.081 178.746 176.600 0.109 0.000 0.988 73 E CA 1.051 57.540 56.400 0.148 0.000 0.804 73 E CB -0.734 29.129 29.700 0.270 0.000 0.745 73 E HN 0.214 nan 8.360 nan 0.000 0.458 74 C N 0.966 120.341 119.300 0.125 0.000 2.432 74 C HA -0.121 4.317 4.460 -0.036 0.000 0.277 74 C C 2.685 177.692 174.990 0.029 0.000 1.249 74 C CA 0.474 59.531 59.018 0.064 0.000 1.725 74 C CB -0.661 27.169 27.740 0.148 0.000 2.028 74 C HN 0.463 nan 8.230 nan 0.000 0.477 75 Q N 1.153 120.985 119.800 0.053 0.000 2.152 75 Q HA -0.210 4.108 4.340 -0.036 0.000 0.206 75 Q C 2.164 178.178 176.000 0.024 0.000 0.985 75 Q CA 1.914 57.740 55.803 0.040 0.000 0.863 75 Q CB -0.168 28.598 28.738 0.047 0.000 0.904 75 Q HN 0.815 nan 8.270 nan 0.000 0.422 76 K N -1.275 119.139 120.400 0.024 0.000 2.284 76 K HA 0.083 4.382 4.320 -0.036 0.000 0.198 76 K C 2.069 178.665 176.600 -0.008 0.000 1.048 76 K CA 0.346 56.641 56.287 0.013 0.000 0.987 76 K CB 0.075 32.588 32.500 0.021 0.000 0.800 76 K HN 0.085 nan 8.250 nan 0.000 0.486 77 L N 1.068 122.273 121.223 -0.030 0.000 2.354 77 L HA 0.210 4.529 4.340 -0.036 0.000 0.212 77 L C 0.744 177.554 176.870 -0.100 0.000 1.091 77 L CA -0.091 54.703 54.840 -0.076 0.000 0.828 77 L CB 0.091 42.063 42.059 -0.146 0.000 0.973 77 L HN 0.089 nan 8.230 nan 0.000 0.461 78 L N 1.299 122.471 121.223 -0.085 0.000 2.349 78 L HA 0.233 4.552 4.340 -0.036 0.000 0.275 78 L C -2.033 174.807 176.870 -0.049 0.000 1.115 78 L CA -1.979 52.815 54.840 -0.077 0.000 0.820 78 L CB 0.281 42.306 42.059 -0.057 0.000 1.135 78 L HN -0.221 nan 8.230 nan 0.000 0.445 79 P HA 0.089 nan 4.420 nan 0.000 0.267 79 P C -0.950 176.340 177.300 -0.016 0.000 1.200 79 P CA -0.063 63.013 63.100 -0.041 0.000 0.772 79 P CB 0.641 32.305 31.700 -0.059 0.000 0.855 80 K N 0.770 121.167 120.400 -0.006 0.000 2.238 80 K HA 0.519 4.818 4.320 -0.036 0.000 0.239 80 K C 1.709 178.317 176.600 0.013 0.000 0.987 80 K CA -0.415 55.878 56.287 0.009 0.000 0.857 80 K CB 0.143 32.649 32.500 0.011 0.000 1.154 80 K HN 0.388 nan 8.250 nan 0.000 0.439 81 G N -0.386 108.428 108.800 0.025 0.000 2.470 81 G HA2 0.132 4.071 3.960 -0.036 0.000 0.220 81 G HA3 0.132 4.071 3.960 -0.036 0.000 0.220 81 G C 0.463 175.379 174.900 0.028 0.000 1.121 81 G CA 0.959 46.079 45.100 0.034 0.000 0.766 81 G HN 0.628 nan 8.290 nan 0.000 0.553 85 G N -0.195 108.623 108.800 0.029 0.000 2.695 85 G HA2 0.399 4.337 3.960 -0.036 0.000 0.205 85 G HA3 0.399 4.337 3.960 -0.036 0.000 0.205 85 G C 0.189 175.118 174.900 0.048 0.000 1.068 85 G CA 0.093 45.216 45.100 0.038 0.000 0.842 85 G HN 0.282 nan 8.290 nan 0.000 0.628 86 E N 1.331 121.561 120.200 0.051 0.000 2.248 86 E HA 0.435 4.763 4.350 -0.036 0.000 0.272 86 E C -2.333 174.289 176.600 0.037 0.000 1.008 86 E CA -2.141 54.291 56.400 0.053 0.000 0.856 86 E CB 2.087 31.824 29.700 0.063 0.000 1.120 86 E HN 0.016 nan 8.360 nan 0.000 0.397 87 P HA 0.028 nan 4.420 nan 0.000 0.271 87 P C -0.870 176.460 177.300 0.049 0.000 1.216 87 P CA -0.431 62.687 63.100 0.030 0.000 0.771 87 P CB 0.484 32.197 31.700 0.022 0.000 0.864 88 L N 6.861 128.116 121.223 0.053 0.000 2.360 88 L HA 0.184 4.502 4.340 -0.036 0.000 0.276 88 L C -1.111 175.829 176.870 0.117 0.000 1.121 88 L CA -1.788 53.107 54.840 0.091 0.000 0.845 88 L CB -0.033 42.065 42.059 0.065 0.000 1.143 88 L HN 0.309 nan 8.230 nan 0.000 0.452 89 P HA -0.119 nan 4.420 nan 0.000 0.220 89 P C 1.051 178.472 177.300 0.202 0.000 1.148 89 P CA 0.831 64.071 63.100 0.234 0.000 0.803 89 P CB 0.502 32.452 31.700 0.417 0.000 0.782 90 E N 0.114 120.393 120.200 0.131 0.000 2.086 90 E HA -0.170 4.158 4.350 -0.036 0.000 0.200 90 E C 2.357 179.006 176.600 0.082 0.000 1.012 90 E CA 1.961 58.320 56.400 -0.068 0.000 0.812 90 E CB -1.387 28.190 29.700 -0.205 0.000 0.743 90 E HN 0.276 nan 8.360 nan 0.000 0.453 91 G N 0.421 109.262 108.800 0.069 0.000 2.408 91 G HA2 -0.230 3.708 3.960 -0.036 0.000 0.217 91 G HA3 -0.230 3.708 3.960 -0.036 0.000 0.217 91 G C 1.498 176.462 174.900 0.107 0.000 1.150 91 G CA 0.649 45.789 45.100 0.067 0.000 0.776 91 G HN 0.172 nan 8.290 nan 0.000 0.542 92 L N -0.093 121.177 121.223 0.078 0.000 2.012 92 L HA 0.012 4.330 4.340 -0.036 0.000 0.210 92 L C 2.450 179.377 176.870 0.095 0.000 1.073 92 L CA 1.781 56.633 54.840 0.020 0.000 0.748 92 L CB -0.746 41.283 42.059 -0.050 0.000 0.891 92 L HN 0.234 nan 8.230 nan 0.000 0.431 93 F N -1.038 118.952 119.950 0.067 0.000 2.095 93 F HA -0.301 4.202 4.527 -0.040 0.000 0.298 93 F C 2.312 178.202 175.800 0.150 0.000 1.104 93 F CA 2.110 60.180 58.000 0.116 0.000 1.232 93 F CB -0.672 38.443 39.000 0.191 0.000 0.987 93 F HN 0.323 nan 8.300 nan 0.000 0.475 94 W N 0.775 122.074 121.300 -0.001 0.000 2.335 94 W HA -0.262 4.378 4.660 -0.035 0.000 0.311 94 W C 2.228 178.684 176.519 -0.105 0.000 1.213 94 W CA 1.824 59.133 57.345 -0.061 0.000 1.274 94 W CB -0.851 28.616 29.460 0.012 0.000 1.148 94 W HN 0.224 nan 8.180 nan 0.000 0.498 95 L N 1.198 122.543 121.223 0.203 0.000 2.012 95 L HA -0.232 4.086 4.340 -0.036 0.000 0.210 95 L C 2.526 179.416 176.870 0.034 0.000 1.073 95 L CA 2.043 56.954 54.840 0.120 0.000 0.748 95 L CB -1.230 40.857 42.059 0.047 0.000 0.891 95 L HN -0.065 nan 8.230 nan 0.000 0.431 96 L N -1.645 119.556 121.223 -0.038 0.000 2.046 96 L HA -0.212 4.107 4.340 -0.036 0.000 0.208 96 L C 2.434 179.245 176.870 -0.098 0.000 1.077 96 L CA 1.149 55.960 54.840 -0.049 0.000 0.747 96 L CB -0.667 41.355 42.059 -0.063 0.000 0.896 96 L HN 0.173 nan 8.230 nan 0.000 0.432 97 V N -0.341 119.427 119.914 -0.244 0.000 2.323 97 V HA -0.220 3.879 4.120 -0.036 0.000 0.244 97 V C 2.621 178.768 176.094 0.088 0.000 1.041 97 V CA 2.325 64.538 62.300 -0.145 0.000 1.025 97 V CB -0.510 31.023 31.823 -0.482 0.000 0.656 97 V HN 0.665 nan 8.190 nan 0.000 0.451 98 T N -3.501 110.976 114.554 -0.128 0.000 3.037 98 T HA 0.293 4.622 4.350 -0.036 0.000 0.252 98 T C 1.633 176.327 174.700 -0.009 0.000 1.073 98 T CA 1.253 63.303 62.100 -0.084 0.000 1.091 98 T CB 0.806 69.524 68.868 -0.249 0.000 0.935 98 T HN 0.931 nan 8.240 nan 0.000 0.488 99 G N 1.092 109.897 108.800 0.009 0.000 2.225 99 G HA2 -0.222 3.717 3.960 -0.036 0.000 0.254 99 G HA3 -0.222 3.717 3.960 -0.036 0.000 0.254 99 G C -0.115 174.876 174.900 0.152 0.000 0.988 99 G CA 0.251 45.381 45.100 0.050 0.000 0.625 99 G HN 0.754 nan 8.290 nan 0.000 0.527 100 Q N -0.235 119.667 119.800 0.170 0.000 2.297 100 Q HA 0.716 5.035 4.340 -0.036 0.000 0.268 100 Q C 0.090 176.202 176.000 0.186 0.000 1.045 100 Q CA -1.064 54.860 55.803 0.202 0.000 0.861 100 Q CB 2.010 30.872 28.738 0.208 0.000 1.344 100 Q HN 0.338 nan 8.270 nan 0.000 0.452 101 I N 3.681 124.278 120.570 0.046 0.000 2.452 101 I HA 0.173 4.321 4.170 -0.036 0.000 0.287 101 I C -1.908 174.155 176.117 -0.089 0.000 1.079 101 I CA -1.746 59.503 61.300 -0.085 0.000 1.387 101 I CB 0.306 38.183 38.000 -0.204 0.000 1.404 101 I HN 0.324 nan 8.210 nan 0.000 0.522 102 P HA 0.168 nan 4.420 nan 0.000 0.276 102 P C -0.294 176.807 177.300 -0.331 0.000 1.244 102 P CA -0.348 62.467 63.100 -0.474 0.000 0.801 102 P CB 0.719 32.020 31.700 -0.666 0.000 1.006 103 T N -2.985 111.341 114.554 -0.381 0.000 2.874 103 T HA 0.365 4.693 4.350 -0.036 0.000 0.281 103 T C 1.687 176.246 174.700 -0.234 0.000 0.994 103 T CA -0.005 61.947 62.100 -0.246 0.000 1.015 103 T CB 0.574 69.317 68.868 -0.207 0.000 1.028 103 T HN 0.433 nan 8.240 nan 0.000 0.523 104 G N 0.372 109.082 108.800 -0.150 0.000 2.469 104 G HA2 -0.089 3.849 3.960 -0.036 0.000 0.220 104 G HA3 -0.089 3.849 3.960 -0.036 0.000 0.220 104 G C 1.705 176.533 174.900 -0.119 0.000 1.136 104 G CA 0.814 45.845 45.100 -0.114 0.000 0.759 104 G HN 1.119 nan 8.290 nan 0.000 0.562 105 A N 0.203 122.946 122.820 -0.128 0.000 1.969 105 A HA -0.025 4.274 4.320 -0.036 0.000 0.218 105 A C 2.433 179.936 177.584 -0.135 0.000 1.169 105 A CA 1.813 53.788 52.037 -0.102 0.000 0.635 105 A CB -0.249 18.698 19.000 -0.088 0.000 0.810 105 A HN 0.378 nan 8.150 nan 0.000 0.445 106 Q N 0.007 119.621 119.800 -0.309 0.000 2.050 106 Q HA -0.119 4.199 4.340 -0.036 0.000 0.202 106 Q C 2.261 178.109 176.000 -0.253 0.000 0.980 106 Q CA 1.669 57.153 55.803 -0.532 0.000 0.840 106 Q CB -1.170 26.682 28.738 -1.476 0.000 0.898 106 Q HN 0.447 nan 8.270 nan 0.000 0.424 107 V N 1.460 121.226 119.914 -0.246 0.000 2.332 107 V HA -0.245 3.853 4.120 -0.036 0.000 0.248 107 V C 2.481 178.531 176.094 -0.073 0.000 1.055 107 V CA 1.975 64.197 62.300 -0.129 0.000 1.038 107 V CB -0.749 31.001 31.823 -0.121 0.000 0.651 107 V HN 0.303 nan 8.190 nan 0.000 0.450 108 S N -1.587 114.085 115.700 -0.047 0.000 2.370 108 S HA -0.281 4.168 4.470 -0.036 0.000 0.226 108 S C 1.501 176.094 174.600 -0.012 0.000 1.033 108 S CA 1.945 60.131 58.200 -0.024 0.000 1.011 108 S CB -0.480 62.718 63.200 -0.003 0.000 0.852 108 S HN 0.780 nan 8.310 nan 0.000 0.457 109 W N 2.176 123.405 121.300 -0.118 0.000 2.338 109 W HA -0.165 4.473 4.660 -0.037 0.000 0.304 109 W C 1.573 178.010 176.519 -0.138 0.000 1.212 109 W CA 1.298 58.595 57.345 -0.081 0.000 1.264 109 W CB -0.472 28.973 29.460 -0.024 0.000 1.142 109 W HN 0.235 nan 8.180 nan 0.000 0.512 110 L N 0.116 121.260 121.223 -0.131 0.000 2.046 110 L HA -0.275 4.044 4.340 -0.036 0.000 0.208 110 L C 2.666 179.015 176.870 -0.868 0.000 1.077 110 L CA 1.750 56.179 54.840 -0.686 0.000 0.747 110 L CB -1.446 40.198 42.059 -0.692 0.000 0.896 110 L HN -0.156 nan 8.230 nan 0.000 0.432 111 S N 0.446 115.862 115.700 -0.472 0.000 2.359 111 S HA -0.248 4.200 4.470 -0.036 0.000 0.222 111 S C 1.897 176.372 174.600 -0.208 0.000 1.038 111 S CA 2.076 60.127 58.200 -0.248 0.000 1.051 111 S CB -0.329 62.815 63.200 -0.093 0.000 0.944 111 S HN 0.504 nan 8.310 nan 0.000 0.433 112 K N 1.358 121.609 120.400 -0.248 0.000 2.057 112 K HA -0.089 4.209 4.320 -0.036 0.000 0.207 112 K C 2.024 178.457 176.600 -0.278 0.000 1.049 112 K CA 1.493 57.652 56.287 -0.213 0.000 0.931 112 K CB -0.243 32.168 32.500 -0.148 0.000 0.714 112 K HN 0.160 nan 8.250 nan 0.000 0.440 113 E N 0.646 120.515 120.200 -0.552 0.000 2.058 113 E HA -0.166 4.162 4.350 -0.036 0.000 0.194 113 E C 1.506 178.000 176.600 -0.176 0.000 0.997 113 E CA 1.384 57.454 56.400 -0.550 0.000 0.801 113 E CB -0.154 28.872 29.700 -1.122 0.000 0.746 113 E HN 0.437 nan 8.360 nan 0.000 0.450 114 W N 0.019 121.120 121.300 -0.332 0.000 2.519 114 W HA 0.221 4.863 4.660 -0.030 0.000 0.266 114 W C 2.133 178.592 176.519 -0.099 0.000 1.253 114 W CA 0.720 57.922 57.345 -0.239 0.000 1.274 114 W CB -0.986 28.284 29.460 -0.315 0.000 1.114 114 W HN 0.217 nan 8.180 nan 0.000 0.596 115 A N 0.318 123.205 122.820 0.111 0.000 1.930 115 A HA -0.129 4.170 4.320 -0.036 0.000 0.215 115 A C 2.029 179.633 177.584 0.033 0.000 1.176 115 A CA 1.242 53.326 52.037 0.079 0.000 0.632 115 A CB -0.452 18.578 19.000 0.048 0.000 0.819 115 A HN 0.195 nan 8.150 nan 0.000 0.445 116 K N -0.393 120.003 120.400 -0.006 0.000 2.103 116 K HA -0.103 4.195 4.320 -0.036 0.000 0.207 116 K C 1.947 178.550 176.600 0.006 0.000 1.048 116 K CA 1.489 57.770 56.287 -0.010 0.000 0.930 116 K CB -0.135 32.344 32.500 -0.035 0.000 0.716 116 K HN 0.347 nan 8.250 nan 0.000 0.444 117 R N 0.130 120.637 120.500 0.013 0.000 2.297 117 R HA 0.138 4.457 4.340 -0.036 0.000 0.197 117 R C 0.194 176.500 176.300 0.009 0.000 0.943 117 R CA -0.006 56.100 56.100 0.011 0.000 1.038 117 R CB 0.477 30.776 30.300 -0.000 0.000 0.957 117 R HN 0.004 nan 8.270 nan 0.000 0.484 118 A N 1.649 124.480 122.820 0.019 0.000 2.671 118 A HA 0.580 4.878 4.320 -0.036 0.000 0.306 118 A C -0.354 177.239 177.584 0.014 0.000 1.473 118 A CA -0.068 51.979 52.037 0.016 0.000 1.155 118 A CB -0.021 19.000 19.000 0.036 0.000 1.123 118 A HN 0.238 nan 8.150 nan 0.000 0.545 119 A N 2.280 125.107 122.820 0.011 0.000 2.517 119 A HA 0.650 4.948 4.320 -0.036 0.000 0.297 119 A C -1.500 176.089 177.584 0.007 0.000 1.050 119 A CA -0.418 51.625 52.037 0.010 0.000 0.694 119 A CB 0.958 19.966 19.000 0.013 0.000 1.277 119 A HN 0.612 nan 8.150 nan 0.000 0.400 120 L N 3.182 124.404 121.223 -0.001 0.000 2.322 120 L HA 0.663 4.982 4.340 -0.036 0.000 0.281 120 L C -2.097 174.760 176.870 -0.021 0.000 1.014 120 L CA -1.592 53.237 54.840 -0.017 0.000 0.815 120 L CB 1.253 43.300 42.059 -0.021 0.000 1.247 120 L HN 0.535 nan 8.230 nan 0.000 0.421 121 P HA 0.210 nan 4.420 nan 0.000 0.275 121 P C 0.712 177.997 177.300 -0.026 0.000 1.227 121 P CA -0.265 62.836 63.100 0.002 0.000 0.781 121 P CB 1.007 32.746 31.700 0.064 0.000 0.906 122 S N 1.588 117.308 115.700 0.033 0.000 2.380 122 S HA -0.268 4.181 4.470 -0.036 0.000 0.229 122 S C 1.685 176.302 174.600 0.028 0.000 1.043 122 S CA 2.137 60.353 58.200 0.026 0.000 1.038 122 S CB -0.961 62.263 63.200 0.040 0.000 0.872 122 S HN 0.789 nan 8.310 nan 0.000 0.456 123 H N -1.000 118.044 119.070 -0.044 0.000 2.423 123 H HA 0.118 4.651 4.556 -0.038 0.000 0.297 123 H C 1.834 177.122 175.328 -0.067 0.000 1.075 123 H CA 1.244 57.258 56.048 -0.055 0.000 1.342 123 H CB -0.396 29.335 29.762 -0.052 0.000 1.395 123 H HN 0.262 nan 8.280 nan 0.000 0.530 124 V N 0.968 120.524 119.914 -0.597 0.000 2.307 124 V HA -0.237 3.861 4.120 -0.036 0.000 0.245 124 V C 2.594 178.562 176.094 -0.209 0.000 1.045 124 V CA 1.465 63.507 62.300 -0.430 0.000 1.024 124 V CB -0.475 31.106 31.823 -0.403 0.000 0.651 124 V HN 0.388 nan 8.190 nan 0.000 0.449 125 V N 0.052 119.880 119.914 -0.144 0.000 2.324 125 V HA -0.317 3.781 4.120 -0.036 0.000 0.250 125 V C 2.591 178.625 176.094 -0.099 0.000 1.060 125 V CA 2.721 64.969 62.300 -0.087 0.000 1.042 125 V CB -1.102 30.689 31.823 -0.054 0.000 0.650 125 V HN 0.622 nan 8.190 nan 0.000 0.450 126 T N -0.072 114.421 114.554 -0.102 0.000 2.652 126 T HA -0.285 4.044 4.350 -0.036 0.000 0.267 126 T C 1.853 176.445 174.700 -0.181 0.000 1.039 126 T CA 2.259 64.296 62.100 -0.104 0.000 1.153 126 T CB -0.318 68.511 68.868 -0.065 0.000 0.863 126 T HN 0.506 nan 8.240 nan 0.000 0.428 127 M N 0.544 119.995 119.600 -0.249 0.000 2.117 127 M HA -0.059 4.400 4.480 -0.036 0.000 0.262 127 M C 2.017 177.880 176.300 -0.729 0.000 1.065 127 M CA 1.693 56.712 55.300 -0.467 0.000 1.114 127 M CB -0.364 31.988 32.600 -0.414 0.000 1.361 127 M HN 0.218 nan 8.290 nan 0.000 0.408 128 L N 0.363 121.336 121.223 -0.416 0.000 2.083 128 L HA -0.224 4.094 4.340 -0.036 0.000 0.209 128 L C 1.962 178.775 176.870 -0.094 0.000 1.083 128 L CA 1.175 55.906 54.840 -0.182 0.000 0.752 128 L CB -0.864 41.201 42.059 0.009 0.000 0.899 128 L HN 0.290 nan 8.230 nan 0.000 0.433 129 D N -0.098 120.235 120.400 -0.113 0.000 2.219 129 D HA -0.142 4.477 4.640 -0.036 0.000 0.205 129 D C 1.631 177.892 176.300 -0.065 0.000 0.970 129 D CA 1.106 55.067 54.000 -0.065 0.000 0.851 129 D CB -0.260 40.506 40.800 -0.056 0.000 0.943 129 D HN 0.375 nan 8.370 nan 0.000 0.488 130 N N -0.904 117.718 118.700 -0.130 0.000 2.353 130 N HA 0.021 4.740 4.740 -0.036 0.000 0.185 130 N C -0.144 175.371 175.510 0.008 0.000 1.098 130 N CA -0.213 52.788 53.050 -0.081 0.000 0.872 130 N CB 0.181 38.604 38.487 -0.107 0.000 0.970 130 N HN -0.037 nan 8.380 nan 0.000 0.467 131 F N 2.036 121.977 119.950 -0.014 0.000 2.563 131 F HA 0.140 4.645 4.527 -0.037 0.000 0.363 131 F C -1.435 174.351 175.800 -0.022 0.000 1.123 131 F CA -2.738 55.255 58.000 -0.013 0.000 1.307 131 F CB -0.195 38.799 39.000 -0.010 0.000 1.115 131 F HN -0.014 nan 8.300 nan 0.000 0.592 132 P HA 0.087 nan 4.420 nan 0.000 0.272 132 P C 0.634 177.953 177.300 0.032 0.000 1.223 132 P CA -0.120 63.031 63.100 0.083 0.000 0.784 132 P CB 0.300 32.036 31.700 0.059 0.000 0.923 133 T N -2.680 111.872 114.554 -0.004 0.000 3.118 133 T HA -0.084 4.244 4.350 -0.036 0.000 0.260 133 T C 0.978 175.655 174.700 -0.039 0.000 1.139 133 T CA 0.526 62.598 62.100 -0.046 0.000 1.085 133 T CB -0.846 67.985 68.868 -0.062 0.000 0.934 133 T HN 0.452 nan 8.240 nan 0.000 0.518 134 N N 0.782 119.472 118.700 -0.016 0.000 2.336 134 N HA 0.094 4.812 4.740 -0.036 0.000 0.189 134 N C 0.189 175.693 175.510 -0.010 0.000 1.113 134 N CA -0.328 52.719 53.050 -0.005 0.000 0.858 134 N CB -0.294 38.199 38.487 0.008 0.000 0.970 134 N HN 0.388 nan 8.380 nan 0.000 0.471 135 L N 2.023 123.219 121.223 -0.045 0.000 2.313 135 L HA 0.238 4.556 4.340 -0.036 0.000 0.282 135 L C 0.120 176.950 176.870 -0.067 0.000 1.092 135 L CA -0.624 54.163 54.840 -0.087 0.000 0.831 135 L CB 0.115 42.038 42.059 -0.227 0.000 1.159 135 L HN 0.196 nan 8.230 nan 0.000 0.442 136 H N 6.914 125.929 119.070 -0.091 0.000 2.972 136 H HA 0.080 4.615 4.556 -0.034 0.000 0.343 136 H C -1.692 173.605 175.328 -0.052 0.000 1.054 136 H CA -0.260 55.761 56.048 -0.044 0.000 1.412 136 H CB 0.946 30.689 29.762 -0.031 0.000 1.385 136 H HN 0.542 nan 8.280 nan 0.000 0.600 137 P HA -0.218 nan 4.420 nan 0.000 0.218 137 P C 1.377 178.724 177.300 0.079 0.000 1.148 137 P CA 1.322 64.396 63.100 -0.043 0.000 0.822 137 P CB 0.188 31.901 31.700 0.021 0.000 0.784 138 M N -1.066 118.712 119.600 0.297 0.000 2.200 138 M HA -0.043 4.415 4.480 -0.036 0.000 0.265 138 M C 2.056 178.393 176.300 0.061 0.000 1.066 138 M CA 1.471 56.873 55.300 0.170 0.000 1.127 138 M CB -1.564 31.128 32.600 0.153 0.000 1.379 138 M HN -0.086 nan 8.290 nan 0.000 0.420 139 S N 0.343 116.076 115.700 0.055 0.000 2.355 139 S HA -0.124 4.325 4.470 -0.036 0.000 0.222 139 S C 1.864 176.378 174.600 -0.143 0.000 1.031 139 S CA 0.974 59.137 58.200 -0.061 0.000 0.993 139 S CB -0.196 62.947 63.200 -0.097 0.000 0.859 139 S HN 0.505 nan 8.310 nan 0.000 0.453 140 Q N 0.333 120.013 119.800 -0.199 0.000 2.096 140 Q HA -0.149 4.169 4.340 -0.036 0.000 0.204 140 Q C 2.316 178.347 176.000 0.053 0.000 0.982 140 Q CA 1.278 56.941 55.803 -0.233 0.000 0.850 140 Q CB -0.422 28.239 28.738 -0.128 0.000 0.901 140 Q HN 0.413 nan 8.270 nan 0.000 0.422 141 L N 0.295 121.556 121.223 0.064 0.000 2.005 141 L HA -0.162 4.157 4.340 -0.036 0.000 0.207 141 L C 2.475 179.409 176.870 0.107 0.000 1.072 141 L CA 2.089 56.993 54.840 0.108 0.000 0.744 141 L CB -0.841 41.272 42.059 0.090 0.000 0.895 141 L HN 0.065 nan 8.230 nan 0.000 0.433 142 S N -0.615 115.116 115.700 0.051 0.000 2.365 142 S HA -0.248 4.201 4.470 -0.036 0.000 0.225 142 S C 2.147 176.798 174.600 0.085 0.000 1.039 142 S CA 1.551 59.773 58.200 0.036 0.000 1.033 142 S CB -0.629 62.561 63.200 -0.017 0.000 0.887 142 S HN 0.685 nan 8.310 nan 0.000 0.447 143 A N 1.353 124.232 122.820 0.099 0.000 1.902 143 A HA 0.199 4.498 4.320 -0.036 0.000 0.217 143 A C 2.497 180.197 177.584 0.194 0.000 1.181 143 A CA 1.928 54.063 52.037 0.165 0.000 0.623 143 A CB -1.451 17.698 19.000 0.248 0.000 0.818 143 A HN 0.799 nan 8.150 nan 0.000 0.443 144 A N -0.017 122.936 122.820 0.222 0.000 1.883 144 A HA -0.150 4.149 4.320 -0.036 0.000 0.217 144 A C 2.087 179.746 177.584 0.126 0.000 1.186 144 A CA 1.786 53.918 52.037 0.158 0.000 0.624 144 A CB -0.657 18.442 19.000 0.165 0.000 0.822 144 A HN 0.487 nan 8.150 nan 0.000 0.444 145 I N -0.624 120.051 120.570 0.176 0.000 2.394 145 I HA -0.179 3.969 4.170 -0.036 0.000 0.251 145 I C 2.546 178.799 176.117 0.227 0.000 1.136 145 I CA 1.561 63.009 61.300 0.246 0.000 1.425 145 I CB -0.421 37.791 38.000 0.353 0.000 1.079 145 I HN 0.238 nan 8.210 nan 0.000 0.425 146 T N 0.650 115.305 114.554 0.168 0.000 2.708 146 T HA -0.193 4.136 4.350 -0.036 0.000 0.266 146 T C 2.049 176.807 174.700 0.096 0.000 1.037 146 T CA 1.576 63.757 62.100 0.135 0.000 1.146 146 T CB -0.366 68.567 68.868 0.107 0.000 0.865 146 T HN 0.476 nan 8.240 nan 0.000 0.435 147 A N 0.803 123.677 122.820 0.090 0.000 2.125 147 A HA 0.063 4.362 4.320 -0.036 0.000 0.219 147 A C 2.140 179.765 177.584 0.070 0.000 1.156 147 A CA 0.971 53.066 52.037 0.096 0.000 0.671 147 A CB -0.766 18.273 19.000 0.065 0.000 0.794 147 A HN 0.512 nan 8.150 nan 0.000 0.459 148 L N -0.230 120.960 121.223 -0.054 0.000 2.478 148 L HA -0.115 4.204 4.340 -0.036 0.000 0.223 148 L C 2.171 178.714 176.870 -0.545 0.000 1.140 148 L CA 1.002 55.689 54.840 -0.256 0.000 0.842 148 L CB -0.521 41.379 42.059 -0.265 0.000 0.953 148 L HN 0.755 nan 8.230 nan 0.000 0.452 149 N N -1.181 117.325 118.700 -0.323 0.000 2.443 149 N HA -0.219 4.499 4.740 -0.036 0.000 0.184 149 N C 1.829 177.236 175.510 -0.172 0.000 1.037 149 N CA 0.976 53.863 53.050 -0.272 0.000 0.896 149 N CB -0.020 38.472 38.487 0.010 0.000 0.959 149 N HN 0.011 nan 8.380 nan 0.000 0.442 150 S N 0.130 115.763 115.700 -0.113 0.000 2.409 150 S HA -0.194 4.254 4.470 -0.036 0.000 0.237 150 S C 1.231 175.778 174.600 -0.088 0.000 1.060 150 S CA 1.465 59.617 58.200 -0.079 0.000 1.052 150 S CB -0.295 62.895 63.200 -0.016 0.000 0.871 150 S HN 0.528 nan 8.310 nan 0.000 0.465 151 E N 0.377 120.483 120.200 -0.158 0.000 2.481 151 E HA 0.155 4.483 4.350 -0.036 0.000 0.198 151 E C 0.332 176.900 176.600 -0.053 0.000 1.027 151 E CA -0.141 56.193 56.400 -0.110 0.000 0.900 151 E CB 0.340 29.958 29.700 -0.137 0.000 0.993 151 E HN 0.285 nan 8.360 nan 0.000 0.482 152 S N 1.859 117.528 115.700 -0.051 0.000 2.546 152 S HA -0.009 4.439 4.470 -0.036 0.000 0.290 152 S C 1.033 175.721 174.600 0.147 0.000 1.262 152 S CA -0.256 58.041 58.200 0.162 0.000 1.083 152 S CB 0.277 63.618 63.200 0.236 0.000 0.859 152 S HN 0.087 nan 8.310 nan 0.000 0.495 153 N N 3.854 122.670 118.700 0.192 0.000 2.300 153 N HA -0.024 4.694 4.740 -0.036 0.000 0.179 153 N C 1.127 176.729 175.510 0.154 0.000 1.016 153 N CA 0.813 53.948 53.050 0.141 0.000 0.876 153 N CB -0.444 38.126 38.487 0.139 0.000 0.979 153 N HN 0.755 nan 8.380 nan 0.000 0.432 154 F N 1.802 121.799 119.950 0.078 0.000 2.128 154 F HA 0.060 4.565 4.527 -0.037 0.000 0.295 154 F C 2.149 177.995 175.800 0.077 0.000 1.100 154 F CA 1.084 59.121 58.000 0.061 0.000 1.260 154 F CB -0.406 38.613 39.000 0.031 0.000 1.009 154 F HN 0.005 nan 8.300 nan 0.000 0.476 155 A N 0.407 123.233 122.820 0.010 0.000 1.978 155 A HA -0.216 4.083 4.320 -0.036 0.000 0.220 155 A C 2.363 179.912 177.584 -0.059 0.000 1.170 155 A CA 1.856 53.862 52.037 -0.051 0.000 0.636 155 A CB -0.812 18.221 19.000 0.055 0.000 0.810 155 A HN 0.488 nan 8.150 nan 0.000 0.448 156 R N -0.881 119.599 120.500 -0.034 0.000 2.075 156 R HA 0.052 4.371 4.340 -0.036 0.000 0.226 156 R C 2.387 178.654 176.300 -0.056 0.000 1.114 156 R CA 1.113 57.196 56.100 -0.028 0.000 0.972 156 R CB -0.314 29.984 30.300 -0.005 0.000 0.869 156 R HN 0.442 nan 8.270 nan 0.000 0.437 157 A N -0.084 122.687 122.820 -0.082 0.000 1.898 157 A HA -0.214 4.084 4.320 -0.036 0.000 0.216 157 A C 1.953 179.451 177.584 -0.143 0.000 1.181 157 A CA 1.202 53.184 52.037 -0.091 0.000 0.620 157 A CB -0.823 18.144 19.000 -0.056 0.000 0.819 157 A HN 0.556 nan 8.150 nan 0.000 0.442 158 Y N 0.676 120.763 120.300 -0.354 0.000 2.097 158 Y HA -0.174 4.360 4.550 -0.026 0.000 0.282 158 Y C 2.699 178.502 175.900 -0.160 0.000 1.152 158 Y CA 1.608 59.508 58.100 -0.333 0.000 1.136 158 Y CB -0.542 37.553 38.460 -0.609 0.000 0.975 158 Y HN 0.312 nan 8.280 nan 0.000 0.498 159 A N 0.204 123.020 122.820 -0.006 0.000 1.978 159 A HA -0.241 4.057 4.320 -0.036 0.000 0.220 159 A C 1.977 179.511 177.584 -0.083 0.000 1.170 159 A CA 2.047 54.079 52.037 -0.009 0.000 0.636 159 A CB -0.716 18.294 19.000 0.017 0.000 0.810 159 A HN 0.694 nan 8.150 nan 0.000 0.448 160 E N -1.747 118.393 120.200 -0.100 0.000 2.427 160 E HA 0.208 4.536 4.350 -0.036 0.000 0.196 160 E C 1.083 177.605 176.600 -0.130 0.000 1.028 160 E CA 0.312 56.656 56.400 -0.094 0.000 0.864 160 E CB -0.148 29.512 29.700 -0.066 0.000 0.813 160 E HN 0.798 nan 8.360 nan 0.000 0.514 161 G N 1.989 110.659 108.800 -0.217 0.000 2.140 161 G HA2 -0.248 3.690 3.960 -0.036 0.000 0.211 161 G HA3 -0.248 3.690 3.960 -0.036 0.000 0.211 161 G C 0.290 175.089 174.900 -0.168 0.000 1.013 161 G CA 0.103 45.066 45.100 -0.228 0.000 0.705 161 G HN 0.269 nan 8.290 nan 0.000 0.508 162 I N -1.199 119.288 120.570 -0.140 0.000 2.948 162 I HA 0.428 4.577 4.170 -0.036 0.000 0.290 162 I C 1.176 177.240 176.117 -0.089 0.000 1.226 162 I CA -1.049 60.206 61.300 -0.075 0.000 1.413 162 I CB 0.346 38.342 38.000 -0.007 0.000 1.352 162 I HN 0.012 nan 8.210 nan 0.000 0.597 163 L N 5.451 126.609 121.223 -0.107 0.000 2.490 163 L HA 0.089 4.407 4.340 -0.036 0.000 0.274 163 L C 1.540 178.206 176.870 -0.340 0.000 1.201 163 L CA 0.543 55.289 54.840 -0.157 0.000 0.869 163 L CB 0.445 42.438 42.059 -0.111 0.000 1.123 163 L HN 0.775 nan 8.230 nan 0.000 0.484 164 R N 2.109 122.304 120.500 -0.509 0.000 2.133 164 R HA -0.199 4.120 4.340 -0.036 0.000 0.247 164 R C 1.625 177.473 176.300 -0.754 0.000 1.151 164 R CA 1.705 57.125 56.100 -1.133 0.000 0.971 164 R CB -0.695 29.295 30.300 -0.518 0.000 0.866 164 R HN 0.716 nan 8.270 nan 0.000 0.447 165 T N 0.876 115.244 114.554 -0.310 0.000 2.849 165 T HA -0.111 4.217 4.350 -0.036 0.000 0.270 165 T C 1.397 176.091 174.700 -0.010 0.000 1.066 165 T CA 1.337 63.378 62.100 -0.099 0.000 1.130 165 T CB -0.014 68.824 68.868 -0.051 0.000 0.864 165 T HN 0.302 nan 8.240 nan 0.000 0.481 166 K N -0.417 119.926 120.400 -0.095 0.000 2.404 166 K HA 0.093 4.392 4.320 -0.036 0.000 0.194 166 K C 1.354 177.945 176.600 -0.015 0.000 1.023 166 K CA -0.097 56.132 56.287 -0.097 0.000 1.094 166 K CB 0.115 32.558 32.500 -0.096 0.000 0.841 166 K HN 0.329 nan 8.250 nan 0.000 0.523 167 Y N 1.636 121.995 120.300 0.099 0.000 2.069 167 Y HA -0.336 4.196 4.550 -0.030 0.000 0.278 167 Y C 2.230 178.182 175.900 0.086 0.000 1.175 167 Y CA 1.077 59.326 58.100 0.249 0.000 1.134 167 Y CB -1.229 37.431 38.460 0.334 0.000 0.965 167 Y HN 0.383 nan 8.280 nan 0.000 0.498 168 W N 1.468 122.876 121.300 0.179 0.000 2.325 168 W HA -0.229 4.407 4.660 -0.040 0.000 0.299 168 W C 1.312 177.857 176.519 0.043 0.000 1.215 168 W CA 1.629 58.983 57.345 0.013 0.000 1.244 168 W CB -0.946 28.446 29.460 -0.114 0.000 1.140 168 W HN 0.259 nan 8.180 nan 0.000 0.523 169 E N 0.701 120.251 120.200 -1.084 0.000 2.077 169 E HA -0.226 4.103 4.350 -0.036 0.000 0.193 169 E C 2.191 178.626 176.600 -0.275 0.000 0.989 169 E CA 2.018 57.776 56.400 -1.071 0.000 0.800 169 E CB -0.405 28.683 29.700 -1.022 0.000 0.746 169 E HN 0.290 nan 8.360 nan 0.000 0.452 170 M N -0.070 119.506 119.600 -0.040 0.000 2.334 170 M HA -0.066 4.393 4.480 -0.036 0.000 0.266 170 M C 2.176 178.582 176.300 0.177 0.000 1.082 170 M CA 0.576 55.965 55.300 0.149 0.000 1.141 170 M CB 0.303 33.070 32.600 0.277 0.000 1.380 170 M HN -0.073 nan 8.290 nan 0.000 0.440 171 V N -0.608 119.363 119.914 0.095 0.000 2.295 171 V HA -0.305 3.793 4.120 -0.036 0.000 0.246 171 V C 2.154 178.275 176.094 0.045 0.000 1.049 171 V CA 2.052 64.327 62.300 -0.042 0.000 1.024 171 V CB -0.843 30.889 31.823 -0.152 0.000 0.648 171 V HN 0.515 nan 8.190 nan 0.000 0.447 172 Y N 1.264 121.574 120.300 0.016 0.000 2.128 172 Y HA -0.247 4.282 4.550 -0.035 0.000 0.284 172 Y C 2.647 178.580 175.900 0.056 0.000 1.154 172 Y CA 2.142 60.285 58.100 0.072 0.000 1.149 172 Y CB -0.141 38.406 38.460 0.145 0.000 0.976 172 Y HN 0.273 nan 8.280 nan 0.000 0.505 173 E N -0.128 120.185 120.200 0.189 0.000 2.038 173 E HA -0.249 4.080 4.350 -0.036 0.000 0.195 173 E C 2.460 179.039 176.600 -0.035 0.000 1.000 173 E CA 1.490 57.940 56.400 0.083 0.000 0.803 173 E CB -0.838 28.955 29.700 0.155 0.000 0.750 173 E HN 0.486 nan 8.360 nan 0.000 0.448 174 S N 0.654 116.352 115.700 -0.003 0.000 2.399 174 S HA -0.092 4.356 4.470 -0.036 0.000 0.231 174 S C 2.114 176.550 174.600 -0.273 0.000 1.022 174 S CA 1.247 59.415 58.200 -0.054 0.000 0.983 174 S CB -0.066 63.179 63.200 0.076 0.000 0.803 174 S HN 0.285 nan 8.310 nan 0.000 0.480 175 A N 2.211 124.880 122.820 -0.253 0.000 1.877 175 A HA 0.006 4.305 4.320 -0.036 0.000 0.216 175 A C 2.368 179.722 177.584 -0.383 0.000 1.186 175 A CA 1.717 53.569 52.037 -0.308 0.000 0.620 175 A CB -0.642 18.254 19.000 -0.173 0.000 0.822 175 A HN 0.577 nan 8.150 nan 0.000 0.443 176 M N -0.245 119.137 119.600 -0.363 0.000 2.117 176 M HA -0.127 4.331 4.480 -0.036 0.000 0.262 176 M C 1.464 177.565 176.300 -0.333 0.000 1.065 176 M CA 1.445 56.546 55.300 -0.332 0.000 1.114 176 M CB -1.416 31.026 32.600 -0.264 0.000 1.361 176 M HN 0.330 nan 8.290 nan 0.000 0.408 177 D N 0.592 120.856 120.400 -0.227 0.000 2.117 177 D HA -0.121 4.497 4.640 -0.036 0.000 0.197 177 D C 1.984 178.162 176.300 -0.203 0.000 0.987 177 D CA 0.889 54.805 54.000 -0.139 0.000 0.829 177 D CB -0.314 40.486 40.800 -0.001 0.000 0.961 177 D HN 0.189 nan 8.370 nan 0.000 0.460 178 L N 0.666 121.682 121.223 -0.344 0.000 2.056 178 L HA -0.040 4.278 4.340 -0.036 0.000 0.207 178 L C 2.004 178.596 176.870 -0.464 0.000 1.078 178 L CA 1.301 55.885 54.840 -0.426 0.000 0.749 178 L CB -0.625 40.986 42.059 -0.747 0.000 0.901 178 L HN -0.014 nan 8.230 nan 0.000 0.433 179 I N -0.269 119.912 120.570 -0.649 0.000 2.252 179 I HA -0.242 3.906 4.170 -0.036 0.000 0.245 179 I C 2.594 178.285 176.117 -0.710 0.000 1.102 179 I CA 1.144 61.920 61.300 -0.874 0.000 1.385 179 I CB -0.592 36.505 38.000 -1.505 0.000 1.064 179 I HN 0.335 nan 8.210 nan 0.000 0.414 180 A N 0.852 123.275 122.820 -0.660 0.000 1.908 180 A HA -0.243 4.055 4.320 -0.036 0.000 0.218 180 A C 2.282 179.813 177.584 -0.088 0.000 1.181 180 A CA 1.827 53.704 52.037 -0.266 0.000 0.627 180 A CB -0.431 18.470 19.000 -0.165 0.000 0.818 180 A HN 0.370 nan 8.150 nan 0.000 0.445 181 K N -0.494 119.837 120.400 -0.115 0.000 2.167 181 K HA 0.180 4.479 4.320 -0.036 0.000 0.203 181 K C 1.773 178.328 176.600 -0.075 0.000 1.052 181 K CA 0.591 56.845 56.287 -0.055 0.000 0.956 181 K CB -0.289 32.209 32.500 -0.002 0.000 0.735 181 K HN 0.401 nan 8.250 nan 0.000 0.451 182 L N 1.398 122.547 121.223 -0.124 0.000 2.010 182 L HA -0.221 4.098 4.340 -0.036 0.000 0.219 182 L C -0.788 175.944 176.870 -0.231 0.000 1.077 182 L CA 1.809 56.565 54.840 -0.140 0.000 0.773 182 L CB -1.240 40.717 42.059 -0.170 0.000 0.892 182 L HN 0.139 nan 8.230 nan 0.000 0.436 183 P HA -0.101 nan 4.420 nan 0.000 0.220 183 P C 1.687 178.865 177.300 -0.203 0.000 1.148 183 P CA 1.294 63.954 63.100 -0.733 0.000 0.803 183 P CB -0.225 30.848 31.700 -1.046 0.000 0.782 184 C N -1.053 118.191 119.300 -0.094 0.000 2.453 184 C HA -0.049 4.390 4.460 -0.036 0.000 0.277 184 C C 2.876 177.900 174.990 0.057 0.000 1.262 184 C CA 0.488 59.513 59.018 0.011 0.000 1.718 184 C CB -1.479 26.263 27.740 0.004 0.000 2.031 184 C HN 0.099 nan 8.230 nan 0.000 0.480 185 V N 1.690 121.629 119.914 0.041 0.000 2.295 185 V HA -0.218 3.880 4.120 -0.036 0.000 0.246 185 V C 2.766 178.955 176.094 0.157 0.000 1.049 185 V CA 2.342 64.694 62.300 0.086 0.000 1.024 185 V CB -1.366 30.506 31.823 0.082 0.000 0.648 185 V HN 0.592 nan 8.190 nan 0.000 0.447 186 A N -0.052 122.871 122.820 0.171 0.000 1.902 186 A HA -0.105 4.193 4.320 -0.036 0.000 0.217 186 A C 2.395 180.278 177.584 0.500 0.000 1.181 186 A CA 2.141 54.377 52.037 0.331 0.000 0.623 186 A CB -0.785 18.393 19.000 0.297 0.000 0.818 186 A HN 0.581 nan 8.150 nan 0.000 0.443 187 A N -0.456 122.627 122.820 0.438 0.000 1.930 187 A HA -0.108 4.190 4.320 -0.036 0.000 0.217 187 A C 2.091 179.834 177.584 0.266 0.000 1.175 187 A CA 1.921 54.182 52.037 0.373 0.000 0.627 187 A CB -0.392 18.799 19.000 0.318 0.000 0.815 187 A HN 0.544 nan 8.150 nan 0.000 0.443 188 K N -0.129 120.392 120.400 0.202 0.000 2.097 188 K HA -0.048 4.251 4.320 -0.036 0.000 0.206 188 K C 1.705 178.387 176.600 0.136 0.000 1.049 188 K CA 1.456 57.825 56.287 0.136 0.000 0.933 188 K CB -0.306 32.252 32.500 0.096 0.000 0.717 188 K HN 0.510 nan 8.250 nan 0.000 0.442 189 I N -0.001 120.690 120.570 0.202 0.000 2.226 189 I HA -0.287 3.862 4.170 -0.036 0.000 0.245 189 I C 2.116 178.292 176.117 0.098 0.000 1.100 189 I CA 1.198 62.608 61.300 0.184 0.000 1.374 189 I CB -0.327 37.853 38.000 0.301 0.000 1.057 189 I HN 0.241 nan 8.210 nan 0.000 0.413 190 Y N 1.631 121.965 120.300 0.056 0.000 2.145 190 Y HA -0.307 4.221 4.550 -0.038 0.000 0.286 190 Y C 2.719 178.548 175.900 -0.119 0.000 1.145 190 Y CA 1.714 59.721 58.100 -0.156 0.000 1.148 190 Y CB -0.125 38.139 38.460 -0.327 0.000 0.981 190 Y HN -0.071 nan 8.280 nan 0.000 0.507 191 R N 0.561 121.098 120.500 0.061 0.000 2.075 191 R HA -0.109 4.210 4.340 -0.036 0.000 0.232 191 R C 2.034 178.277 176.300 -0.095 0.000 1.126 191 R CA 1.985 58.094 56.100 0.015 0.000 0.963 191 R CB -0.657 29.691 30.300 0.080 0.000 0.858 191 R HN 0.524 nan 8.270 nan 0.000 0.435 192 N N -0.614 118.027 118.700 -0.097 0.000 2.084 192 N HA -0.157 4.562 4.740 -0.036 0.000 0.190 192 N C 1.111 176.475 175.510 -0.242 0.000 1.030 192 N CA 0.864 53.841 53.050 -0.122 0.000 0.849 192 N CB -0.054 38.395 38.487 -0.064 0.000 1.012 192 N HN 0.016 nan 8.380 nan 0.000 0.423 193 L N -0.229 120.721 121.223 -0.455 0.000 2.095 193 L HA -0.071 4.248 4.340 -0.036 0.000 0.204 193 L C 1.112 177.518 176.870 -0.773 0.000 1.080 193 L CA 1.711 56.099 54.840 -0.755 0.000 0.759 193 L CB -0.675 40.543 42.059 -1.401 0.000 0.914 193 L HN 0.254 nan 8.230 nan 0.000 0.439 194 Y N -1.689 118.411 120.300 -0.334 0.000 2.444 194 Y HA 0.277 4.805 4.550 -0.038 0.000 0.252 194 Y C 1.047 176.786 175.900 -0.267 0.000 1.091 194 Y CA -0.367 57.503 58.100 -0.383 0.000 1.276 194 Y CB 0.222 38.248 38.460 -0.723 0.000 1.170 194 Y HN -0.053 nan 8.280 nan 0.000 0.517 195 R N 0.599 121.022 120.500 -0.128 0.000 2.734 195 R HA 0.463 4.782 4.340 -0.036 0.000 0.395 195 R C -0.021 176.241 176.300 -0.063 0.000 1.096 195 R CA -0.466 55.593 56.100 -0.069 0.000 1.071 195 R CB -0.139 30.142 30.300 -0.032 0.000 1.348 195 R HN 0.079 nan 8.270 nan 0.000 0.600 196 A N 0.536 123.310 122.820 -0.076 0.000 2.592 196 A HA 0.279 4.578 4.320 -0.036 0.000 0.250 196 A C 1.422 178.981 177.584 -0.041 0.000 1.017 196 A CA 1.627 53.627 52.037 -0.062 0.000 0.794 196 A CB -0.404 18.560 19.000 -0.060 0.000 0.917 196 A HN 0.795 nan 8.150 nan 0.000 0.515 197 G N 1.340 110.120 108.800 -0.034 0.000 2.218 197 G HA2 -0.106 3.833 3.960 -0.036 0.000 0.216 197 G HA3 -0.106 3.833 3.960 -0.036 0.000 0.216 197 G C 0.629 175.518 174.900 -0.019 0.000 0.994 197 G CA 0.699 45.784 45.100 -0.025 0.000 0.637 197 G HN 2.252 nan 8.290 nan 0.000 0.505 198 S N -0.392 115.296 115.700 -0.019 0.000 2.669 198 S HA 0.794 5.242 4.470 -0.036 0.000 0.270 198 S C 0.096 174.695 174.600 -0.002 0.000 1.225 198 S CA 0.696 58.889 58.200 -0.012 0.000 0.991 198 S CB 2.078 65.270 63.200 -0.014 0.000 0.987 198 S HN 1.734 nan 8.310 nan 0.000 0.552 199 S N -0.008 115.695 115.700 0.005 0.000 2.542 199 S HA 0.406 4.855 4.470 -0.036 0.000 0.293 199 S C 0.960 175.575 174.600 0.026 0.000 1.089 199 S CA -0.756 57.452 58.200 0.013 0.000 0.961 199 S CB 0.835 64.039 63.200 0.007 0.000 1.062 199 S HN 0.974 nan 8.310 nan 0.000 0.483 200 I N 1.718 122.311 120.570 0.038 0.000 2.614 200 I HA 0.347 4.496 4.170 -0.036 0.000 0.258 200 I C 1.222 177.364 176.117 0.042 0.000 1.189 200 I CA 0.665 61.997 61.300 0.053 0.000 1.462 200 I CB -1.369 36.675 38.000 0.074 0.000 1.092 200 I HN 0.976 nan 8.210 nan 0.000 0.442 201 G N 1.113 109.930 108.800 0.028 0.000 2.741 201 G HA2 -0.005 3.933 3.960 -0.036 0.000 0.222 201 G HA3 -0.005 3.933 3.960 -0.036 0.000 0.222 201 G C -0.332 174.581 174.900 0.022 0.000 1.364 201 G CA -0.266 44.846 45.100 0.021 0.000 0.866 201 G HN 0.982 nan 8.290 nan 0.000 0.555 202 A N -0.851 121.978 122.820 0.015 0.000 2.295 202 A HA 0.803 5.101 4.320 -0.036 0.000 0.318 202 A C 0.343 177.935 177.584 0.013 0.000 1.134 202 A CA -0.399 51.645 52.037 0.013 0.000 0.827 202 A CB 0.877 19.881 19.000 0.007 0.000 1.136 202 A HN 1.173 nan 8.150 nan 0.000 0.493 203 I N 1.149 121.728 120.570 0.014 0.000 2.396 203 I HA 0.177 4.326 4.170 -0.036 0.000 0.292 203 I C -0.581 175.538 176.117 0.004 0.000 0.999 203 I CA -0.121 61.189 61.300 0.016 0.000 1.310 203 I CB 1.266 39.284 38.000 0.030 0.000 1.404 203 I HN 0.658 nan 8.210 nan 0.000 0.496 204 D N 4.312 124.706 120.400 -0.010 0.000 2.381 204 D HA 0.184 4.802 4.640 -0.036 0.000 0.235 204 D C 0.687 176.977 176.300 -0.016 0.000 1.068 204 D CA -0.430 53.556 54.000 -0.023 0.000 0.832 204 D CB 1.623 42.391 40.800 -0.054 0.000 1.101 204 D HN 0.438 nan 8.370 nan 0.000 0.515 205 S N 3.199 118.893 115.700 -0.009 0.000 2.440 205 S HA -0.175 4.273 4.470 -0.036 0.000 0.238 205 S C 1.296 175.888 174.600 -0.013 0.000 1.010 205 S CA 0.978 59.174 58.200 -0.008 0.000 0.972 205 S CB 0.004 63.197 63.200 -0.011 0.000 0.774 205 S HN 0.509 nan 8.310 nan 0.000 0.501 206 K N 0.507 120.895 120.400 -0.019 0.000 2.404 206 K HA 0.310 4.609 4.320 -0.036 0.000 0.194 206 K C 0.113 176.701 176.600 -0.020 0.000 1.023 206 K CA 0.138 56.414 56.287 -0.018 0.000 1.094 206 K CB 0.058 32.548 32.500 -0.016 0.000 0.841 206 K HN 0.322 nan 8.250 nan 0.000 0.523 207 L N 1.331 122.535 121.223 -0.032 0.000 2.332 207 L HA 0.267 4.586 4.340 -0.036 0.000 0.269 207 L C 0.171 177.076 176.870 0.058 0.000 1.016 207 L CA -1.286 53.537 54.840 -0.029 0.000 0.809 207 L CB 0.899 42.839 42.059 -0.197 0.000 1.280 207 L HN 0.198 nan 8.230 nan 0.000 0.447 208 D N -0.851 119.623 120.400 0.125 0.000 2.344 208 D HA -0.091 4.527 4.640 -0.036 0.000 0.244 208 D C 0.648 177.121 176.300 0.289 0.000 1.134 208 D CA -0.499 53.614 54.000 0.189 0.000 0.930 208 D CB 1.284 42.192 40.800 0.181 0.000 1.175 208 D HN 0.657 nan 8.370 nan 0.000 0.437 209 W N 2.159 123.537 121.300 0.131 0.000 2.305 209 W HA -0.264 4.372 4.660 -0.041 0.000 0.308 209 W C 2.243 178.863 176.519 0.167 0.000 1.226 209 W CA 2.254 59.697 57.345 0.165 0.000 1.253 209 W CB -0.377 29.262 29.460 0.299 0.000 1.146 209 W HN 0.385 nan 8.180 nan 0.000 0.507 210 S N -1.694 114.171 115.700 0.275 0.000 2.368 210 S HA -0.291 4.157 4.470 -0.036 0.000 0.225 210 S C 1.637 176.319 174.600 0.136 0.000 1.030 210 S CA 1.581 59.849 58.200 0.113 0.000 0.999 210 S CB -0.889 62.380 63.200 0.116 0.000 0.844 210 S HN 0.565 nan 8.310 nan 0.000 0.459 211 H N 0.887 119.990 119.070 0.055 0.000 2.357 211 H HA 0.007 4.541 4.556 -0.037 0.000 0.301 211 H C 2.042 177.406 175.328 0.059 0.000 1.082 211 H CA 1.321 57.395 56.048 0.044 0.000 1.342 211 H CB -0.036 29.757 29.762 0.051 0.000 1.389 211 H HN 0.380 nan 8.280 nan 0.000 0.511 212 N N -0.503 118.301 118.700 0.174 0.000 2.188 212 N HA -0.154 4.564 4.740 -0.036 0.000 0.184 212 N C 1.503 177.101 175.510 0.147 0.000 1.018 212 N CA 0.753 53.856 53.050 0.088 0.000 0.858 212 N CB -0.067 38.455 38.487 0.059 0.000 0.989 212 N HN 0.206 nan 8.380 nan 0.000 0.426 213 F N 1.959 121.850 119.950 -0.099 0.000 2.075 213 F HA -0.154 4.351 4.527 -0.036 0.000 0.297 213 F C 2.629 178.400 175.800 -0.049 0.000 1.113 213 F CA 1.632 59.535 58.000 -0.162 0.000 1.218 213 F CB -1.281 37.511 39.000 -0.347 0.000 0.984 213 F HN 0.070 nan 8.300 nan 0.000 0.472 214 T N -1.952 112.626 114.554 0.040 0.000 2.803 214 T HA -0.218 4.111 4.350 -0.036 0.000 0.269 214 T C 1.825 176.606 174.700 0.136 0.000 1.052 214 T CA 1.789 63.908 62.100 0.033 0.000 1.136 214 T CB -1.055 67.868 68.868 0.092 0.000 0.864 214 T HN 0.435 nan 8.240 nan 0.000 0.467 215 N N 0.705 119.506 118.700 0.168 0.000 2.142 215 N HA 0.067 4.785 4.740 -0.036 0.000 0.186 215 N C 2.070 177.633 175.510 0.089 0.000 1.023 215 N CA 1.275 54.403 53.050 0.131 0.000 0.852 215 N CB -0.263 38.287 38.487 0.105 0.000 0.998 215 N HN 0.351 nan 8.380 nan 0.000 0.424 216 M N 0.588 120.250 119.600 0.104 0.000 2.213 216 M HA -0.104 4.355 4.480 -0.036 0.000 0.263 216 M C 1.739 178.092 176.300 0.088 0.000 1.062 216 M CA 1.134 56.498 55.300 0.107 0.000 1.105 216 M CB -0.149 32.547 32.600 0.159 0.000 1.385 216 M HN 0.197 nan 8.290 nan 0.000 0.417 217 L N -0.751 120.490 121.223 0.030 0.000 2.291 217 L HA 0.009 4.327 4.340 -0.036 0.000 0.214 217 L C 1.436 178.334 176.870 0.047 0.000 1.120 217 L CA 0.778 55.592 54.840 -0.043 0.000 0.799 217 L CB -0.446 41.446 42.059 -0.278 0.000 0.925 217 L HN 0.609 nan 8.230 nan 0.000 0.446 218 G N -1.381 107.438 108.800 0.030 0.000 2.134 218 G HA2 -0.274 3.665 3.960 -0.036 0.000 0.209 218 G HA3 -0.274 3.665 3.960 -0.036 0.000 0.209 218 G C -0.200 174.524 174.900 -0.294 0.000 0.993 218 G CA -0.595 44.440 45.100 -0.109 0.000 0.669 218 G HN 0.247 nan 8.290 nan 0.000 0.519 219 Y N 0.426 120.649 120.300 -0.128 0.000 2.330 219 Y HA 0.499 5.027 4.550 -0.036 0.000 0.336 219 Y C 1.768 177.637 175.900 -0.052 0.000 1.036 219 Y CA 0.211 58.204 58.100 -0.177 0.000 1.125 219 Y CB 1.964 40.172 38.460 -0.418 0.000 1.194 219 Y HN 0.207 nan 8.280 nan 0.000 0.469 220 T N -2.781 111.798 114.554 0.042 0.000 3.015 220 T HA -0.003 4.325 4.350 -0.036 0.000 0.250 220 T C 0.355 175.094 174.700 0.064 0.000 1.057 220 T CA -0.118 62.012 62.100 0.051 0.000 1.066 220 T CB -0.060 68.813 68.868 0.008 0.000 0.959 220 T HN 0.525 nan 8.240 nan 0.000 0.488 221 D N 1.856 122.308 120.400 0.087 0.000 2.502 221 D HA 0.212 4.830 4.640 -0.036 0.000 0.249 221 D C 1.465 177.798 176.300 0.055 0.000 1.188 221 D CA 0.495 54.551 54.000 0.093 0.000 0.890 221 D CB 1.205 42.098 40.800 0.155 0.000 1.140 221 D HN 0.348 nan 8.370 nan 0.000 0.505 222 A N 4.864 127.696 122.820 0.021 0.000 1.986 222 A HA -0.228 4.070 4.320 -0.036 0.000 0.220 222 A C 1.926 179.471 177.584 -0.065 0.000 1.171 222 A CA 1.230 53.249 52.037 -0.030 0.000 0.640 222 A CB -0.190 18.807 19.000 -0.005 0.000 0.811 222 A HN 0.592 nan 8.150 nan 0.000 0.451 223 Q N -2.018 117.756 119.800 -0.044 0.000 2.269 223 Q HA -0.004 4.314 4.340 -0.036 0.000 0.201 223 Q C 1.718 177.500 176.000 -0.363 0.000 0.946 223 Q CA 0.677 56.401 55.803 -0.132 0.000 0.877 223 Q CB -0.395 28.340 28.738 -0.004 0.000 0.963 223 Q HN 0.720 nan 8.270 nan 0.000 0.472 224 F N 1.625 121.217 119.950 -0.597 0.000 2.126 224 F HA -0.224 4.281 4.527 -0.037 0.000 0.299 224 F C 2.014 177.537 175.800 -0.462 0.000 1.096 224 F CA 1.783 59.343 58.000 -0.735 0.000 1.255 224 F CB -0.357 38.357 39.000 -0.476 0.000 0.997 224 F HN 0.025 nan 8.300 nan 0.000 0.479 225 T N 0.067 114.421 114.554 -0.333 0.000 2.684 225 T HA -0.195 4.134 4.350 -0.036 0.000 0.267 225 T C 1.809 176.321 174.700 -0.313 0.000 1.036 225 T CA 1.592 63.489 62.100 -0.339 0.000 1.148 225 T CB -0.336 68.338 68.868 -0.324 0.000 0.863 225 T HN 0.275 nan 8.240 nan 0.000 0.436 226 E N 0.823 120.879 120.200 -0.240 0.000 2.077 226 E HA -0.086 4.243 4.350 -0.036 0.000 0.193 226 E C 2.272 178.754 176.600 -0.196 0.000 0.989 226 E CA 0.733 57.052 56.400 -0.135 0.000 0.800 226 E CB -0.500 29.174 29.700 -0.042 0.000 0.746 226 E HN 0.310 nan 8.360 nan 0.000 0.452 227 L N 0.676 121.666 121.223 -0.389 0.000 2.012 227 L HA -0.196 4.123 4.340 -0.036 0.000 0.210 227 L C 2.440 178.983 176.870 -0.544 0.000 1.073 227 L CA 1.760 56.188 54.840 -0.687 0.000 0.748 227 L CB -0.621 40.942 42.059 -0.828 0.000 0.891 227 L HN 0.079 nan 8.230 nan 0.000 0.431 228 M N -0.412 118.804 119.600 -0.640 0.000 2.080 228 M HA -0.207 4.251 4.480 -0.036 0.000 0.260 228 M C 2.323 178.521 176.300 -0.171 0.000 1.068 228 M CA 1.791 56.794 55.300 -0.495 0.000 1.109 228 M CB -0.413 31.828 32.600 -0.598 0.000 1.342 228 M HN 0.222 nan 8.290 nan 0.000 0.405 229 R N -0.620 119.805 120.500 -0.124 0.000 2.083 229 R HA -0.172 4.147 4.340 -0.036 0.000 0.237 229 R C 2.193 178.510 176.300 0.029 0.000 1.137 229 R CA 1.758 57.863 56.100 0.008 0.000 0.951 229 R CB -1.464 28.842 30.300 0.009 0.000 0.851 229 R HN 0.380 nan 8.270 nan 0.000 0.434 230 L N 0.258 121.458 121.223 -0.038 0.000 2.017 230 L HA -0.186 4.132 4.340 -0.036 0.000 0.208 230 L C 2.330 179.202 176.870 0.003 0.000 1.073 230 L CA 1.604 56.424 54.840 -0.033 0.000 0.745 230 L CB -0.752 41.242 42.059 -0.107 0.000 0.894 230 L HN 0.066 nan 8.230 nan 0.000 0.432 231 Y N -0.083 120.132 120.300 -0.142 0.000 2.097 231 Y HA -0.250 4.277 4.550 -0.039 0.000 0.282 231 Y C 2.223 178.189 175.900 0.110 0.000 1.152 231 Y CA 2.194 60.268 58.100 -0.043 0.000 1.136 231 Y CB -0.397 37.936 38.460 -0.212 0.000 0.975 231 Y HN 0.196 nan 8.280 nan 0.000 0.498 232 L N -1.155 120.285 121.223 0.362 0.000 2.275 232 L HA -0.185 4.133 4.340 -0.036 0.000 0.215 232 L C 2.245 179.277 176.870 0.271 0.000 1.119 232 L CA 1.491 56.544 54.840 0.355 0.000 0.790 232 L CB -0.727 41.542 42.059 0.350 0.000 0.919 232 L HN 0.195 nan 8.230 nan 0.000 0.443 233 T N 0.535 115.193 114.554 0.174 0.000 2.809 233 T HA -0.080 4.248 4.350 -0.036 0.000 0.260 233 T C 1.848 176.564 174.700 0.026 0.000 1.039 233 T CA 1.512 63.662 62.100 0.083 0.000 1.141 233 T CB -0.116 68.781 68.868 0.048 0.000 0.869 233 T HN 0.464 nan 8.240 nan 0.000 0.437 234 I N -0.726 119.854 120.570 0.015 0.000 2.676 234 I HA -0.011 4.137 4.170 -0.036 0.000 0.259 234 I C 1.859 177.923 176.117 -0.088 0.000 1.194 234 I CA 1.485 62.765 61.300 -0.034 0.000 1.473 234 I CB -0.489 37.415 38.000 -0.161 0.000 1.096 234 I HN 0.195 nan 8.210 nan 0.000 0.443 235 H N 0.423 119.430 119.070 -0.105 0.000 2.551 235 H HA 0.167 4.700 4.556 -0.038 0.000 0.266 235 H C 2.340 177.789 175.328 0.200 0.000 0.964 235 H CA 0.686 56.673 56.048 -0.100 0.000 1.180 235 H CB 0.121 29.666 29.762 -0.362 0.000 1.408 235 H HN 0.278 nan 8.280 nan 0.000 0.563 236 S N -0.047 115.821 115.700 0.279 0.000 2.420 236 S HA -0.247 4.201 4.470 -0.036 0.000 0.278 236 S C 0.671 175.494 174.600 0.371 0.000 1.111 236 S CA 2.219 60.573 58.200 0.257 0.000 1.315 236 S CB -0.203 62.999 63.200 0.003 0.000 1.226 236 S HN 0.558 nan 8.310 nan 0.000 0.444 237 D N -2.568 118.119 120.400 0.478 0.000 2.655 237 D HA 0.406 5.025 4.640 -0.036 0.000 0.229 237 D C -1.069 175.607 176.300 0.626 0.000 1.229 237 D CA -0.445 53.889 54.000 0.558 0.000 0.807 237 D CB 1.063 42.211 40.800 0.580 0.000 1.514 237 D HN 0.286 nan 8.370 nan 0.000 0.444 238 H N 2.678 121.935 119.070 0.310 0.000 2.823 238 H HA 0.197 4.729 4.556 -0.039 0.000 0.222 238 H C -0.402 174.959 175.328 0.055 0.000 1.414 238 H CA 0.060 56.216 56.048 0.180 0.000 1.289 238 H CB 0.451 30.342 29.762 0.215 0.000 1.970 238 H HN 0.745 nan 8.280 nan 0.000 0.517 239 E N -1.317 118.873 120.200 -0.016 0.000 8.774 239 E HA -0.210 4.118 4.350 -0.036 0.000 0.169 239 E C 0.220 176.394 176.600 -0.710 0.000 1.453 239 E CA 1.020 57.299 56.400 -0.201 0.000 2.527 239 E CB -1.152 28.433 29.700 -0.192 0.000 1.274 239 E HN 0.418 nan 8.360 nan 0.000 0.438 240 G N -0.727 107.441 108.800 -1.054 0.000 2.662 240 G HA2 0.217 4.155 3.960 -0.036 0.000 0.212 240 G HA3 0.217 4.155 3.960 -0.036 0.000 0.212 240 G C 1.169 175.714 174.900 -0.592 0.000 1.141 240 G CA 0.523 44.792 45.100 -1.385 0.000 0.797 240 G HN 0.820 nan 8.290 nan 0.000 0.531 241 G N 0.704 109.265 108.800 -0.398 0.000 2.650 241 G HA2 0.002 3.940 3.960 -0.036 0.000 0.214 241 G HA3 0.002 3.940 3.960 -0.036 0.000 0.214 241 G C 0.720 175.532 174.900 -0.148 0.000 1.136 241 G CA 0.176 45.111 45.100 -0.275 0.000 0.789 241 G HN 0.626 nan 8.290 nan 0.000 0.536 242 N N -0.327 118.300 118.700 -0.123 0.000 2.482 242 N HA 0.164 4.882 4.740 -0.036 0.000 0.260 242 N C 1.150 176.588 175.510 -0.121 0.000 1.236 242 N CA -0.237 52.748 53.050 -0.108 0.000 0.938 242 N CB 1.368 39.875 38.487 0.034 0.000 1.128 242 N HN -0.173 nan 8.380 nan 0.000 0.448 243 V N 1.002 120.710 119.914 -0.343 0.000 2.250 243 V HA -0.341 3.757 4.120 -0.036 0.000 0.250 243 V C 2.488 178.573 176.094 -0.015 0.000 1.060 243 V CA 2.596 64.766 62.300 -0.216 0.000 1.030 243 V CB -1.311 30.316 31.823 -0.328 0.000 0.643 243 V HN 0.945 nan 8.190 nan 0.000 0.445 244 S N 1.053 116.839 115.700 0.144 0.000 2.348 244 S HA -0.179 4.269 4.470 -0.036 0.000 0.221 244 S C 2.155 176.838 174.600 0.139 0.000 1.033 244 S CA 1.485 59.778 58.200 0.156 0.000 1.010 244 S CB -0.823 62.449 63.200 0.120 0.000 0.891 244 S HN 0.625 nan 8.310 nan 0.000 0.442 245 A N 1.835 124.756 122.820 0.168 0.000 1.883 245 A HA -0.200 4.099 4.320 -0.036 0.000 0.217 245 A C 2.221 179.937 177.584 0.221 0.000 1.186 245 A CA 1.857 54.009 52.037 0.193 0.000 0.624 245 A CB -1.576 17.457 19.000 0.056 0.000 0.822 245 A HN 0.844 nan 8.150 nan 0.000 0.444 246 H N -0.725 118.350 119.070 0.008 0.000 2.352 246 H HA -0.123 4.435 4.556 0.003 0.000 0.299 246 H C 2.115 177.512 175.328 0.114 0.000 1.097 246 H CA 1.602 57.667 56.048 0.029 0.000 1.311 246 H CB 0.134 29.870 29.762 -0.043 0.000 1.377 246 H HN 0.477 nan 8.280 nan 0.000 0.504 247 T N -0.026 114.567 114.554 0.065 0.000 2.708 247 T HA -0.204 4.124 4.350 -0.036 0.000 0.266 247 T C 2.365 177.114 174.700 0.083 0.000 1.037 247 T CA 1.606 63.698 62.100 -0.013 0.000 1.146 247 T CB -0.433 68.415 68.868 -0.034 0.000 0.865 247 T HN 0.548 nan 8.240 nan 0.000 0.435 248 S N 1.225 117.015 115.700 0.151 0.000 2.370 248 S HA -0.242 4.206 4.470 -0.036 0.000 0.226 248 S C 1.898 176.638 174.600 0.234 0.000 1.033 248 S CA 1.716 60.027 58.200 0.185 0.000 1.011 248 S CB -0.789 62.555 63.200 0.241 0.000 0.852 248 S HN 0.723 nan 8.310 nan 0.000 0.457 249 H N 1.224 120.424 119.070 0.217 0.000 2.326 249 H HA 0.066 4.594 4.556 -0.047 0.000 0.301 249 H C 2.066 177.517 175.328 0.205 0.000 1.081 249 H CA 1.600 57.805 56.048 0.262 0.000 1.334 249 H CB -0.479 29.506 29.762 0.373 0.000 1.385 249 H HN 0.327 nan 8.280 nan 0.000 0.504 250 L N 0.113 121.509 121.223 0.288 0.000 2.012 250 L HA -0.136 4.182 4.340 -0.036 0.000 0.210 250 L C 2.209 179.108 176.870 0.047 0.000 1.073 250 L CA 1.562 56.479 54.840 0.128 0.000 0.748 250 L CB -0.821 41.244 42.059 0.009 0.000 0.891 250 L HN 0.284 nan 8.230 nan 0.000 0.431 251 V N 0.056 119.997 119.914 0.044 0.000 2.453 251 V HA -0.128 3.971 4.120 -0.036 0.000 0.247 251 V C 2.622 178.724 176.094 0.013 0.000 1.048 251 V CA 1.564 63.879 62.300 0.024 0.000 1.049 251 V CB -1.494 30.346 31.823 0.029 0.000 0.672 251 V HN 0.633 nan 8.190 nan 0.000 0.457 252 G N 0.396 109.205 108.800 0.016 0.000 2.432 252 G HA2 -0.281 3.658 3.960 -0.036 0.000 0.219 252 G HA3 -0.281 3.658 3.960 -0.036 0.000 0.219 252 G C 1.842 176.712 174.900 -0.050 0.000 1.135 252 G CA 1.332 46.416 45.100 -0.027 0.000 0.767 252 G HN 0.648 nan 8.290 nan 0.000 0.550 253 S N 0.734 116.408 115.700 -0.044 0.000 2.442 253 S HA 0.198 4.646 4.470 -0.036 0.000 0.236 253 S C 2.270 176.876 174.600 0.009 0.000 1.007 253 S CA 1.298 59.483 58.200 -0.025 0.000 0.965 253 S CB -0.217 62.961 63.200 -0.037 0.000 0.773 253 S HN 0.571 nan 8.310 nan 0.000 0.504 254 A N 0.869 123.688 122.820 -0.002 0.000 2.251 254 A HA 0.587 4.886 4.320 -0.036 0.000 0.209 254 A C 1.177 178.738 177.584 -0.037 0.000 1.187 254 A CA 0.241 52.275 52.037 -0.004 0.000 0.823 254 A CB -0.766 18.231 19.000 -0.005 0.000 0.846 254 A HN 0.851 nan 8.150 nan 0.000 0.486 255 L N -1.273 119.924 121.223 -0.043 0.000 4.351 255 L HA -0.182 4.137 4.340 -0.036 0.000 0.410 255 L C 0.217 177.079 176.870 -0.014 0.000 1.150 255 L CA 0.034 54.839 54.840 -0.059 0.000 0.961 255 L CB -2.897 39.087 42.059 -0.126 0.000 2.130 255 L HN 0.207 nan 8.230 nan 0.000 0.787 256 S N 0.686 116.377 115.700 -0.016 0.000 2.562 256 S HA 0.282 4.731 4.470 -0.036 0.000 0.281 256 S C 0.573 175.216 174.600 0.073 0.000 1.333 256 S CA -0.005 58.211 58.200 0.027 0.000 1.052 256 S CB 0.918 64.133 63.200 0.026 0.000 0.884 256 S HN 0.488 nan 8.310 nan 0.000 0.506 257 D N 2.572 123.075 120.400 0.170 0.000 2.352 257 D HA 0.101 4.720 4.640 -0.036 0.000 0.238 257 D C -1.941 174.413 176.300 0.091 0.000 1.286 257 D CA -1.055 53.079 54.000 0.223 0.000 0.923 257 D CB -0.055 40.958 40.800 0.355 0.000 1.146 257 D HN 0.116 nan 8.370 nan 0.000 0.471 258 P HA -0.131 nan 4.420 nan 0.000 0.220 258 P C 0.731 178.009 177.300 -0.038 0.000 1.148 258 P CA 1.232 64.288 63.100 -0.074 0.000 0.803 258 P CB -0.133 31.447 31.700 -0.202 0.000 0.782 259 Y N -0.713 119.633 120.300 0.076 0.000 2.133 259 Y HA -0.120 4.404 4.550 -0.043 0.000 0.287 259 Y C 2.390 178.373 175.900 0.138 0.000 1.134 259 Y CA 1.111 59.277 58.100 0.109 0.000 1.133 259 Y CB -1.295 37.215 38.460 0.085 0.000 0.987 259 Y HN -0.185 nan 8.280 nan 0.000 0.502 260 L N -0.463 120.922 121.223 0.270 0.000 2.083 260 L HA -0.229 4.090 4.340 -0.036 0.000 0.209 260 L C 2.471 179.420 176.870 0.132 0.000 1.083 260 L CA 1.739 56.681 54.840 0.170 0.000 0.752 260 L CB -0.847 41.285 42.059 0.122 0.000 0.899 260 L HN 0.314 nan 8.230 nan 0.000 0.433 261 S N -0.559 115.218 115.700 0.127 0.000 2.406 261 S HA -0.180 4.268 4.470 -0.036 0.000 0.228 261 S C 1.873 176.558 174.600 0.142 0.000 1.020 261 S CA 0.601 58.866 58.200 0.108 0.000 0.965 261 S CB -0.721 62.531 63.200 0.087 0.000 0.798 261 S HN 0.338 nan 8.310 nan 0.000 0.488 262 F N 3.160 123.126 119.950 0.027 0.000 2.113 262 F HA 0.164 4.687 4.527 -0.006 0.000 0.297 262 F C 2.544 178.367 175.800 0.037 0.000 1.103 262 F CA 0.593 58.607 58.000 0.023 0.000 1.248 262 F CB -0.978 38.013 39.000 -0.016 0.000 0.999 262 F HN 0.258 nan 8.300 nan 0.000 0.475 263 A N 0.475 123.323 122.820 0.047 0.000 1.908 263 A HA -0.120 4.178 4.320 -0.036 0.000 0.218 263 A C 2.432 179.954 177.584 -0.104 0.000 1.181 263 A CA 2.029 54.042 52.037 -0.041 0.000 0.627 263 A CB -1.610 17.443 19.000 0.088 0.000 0.818 263 A HN 0.496 nan 8.150 nan 0.000 0.445 264 A N -0.243 122.548 122.820 -0.049 0.000 1.933 264 A HA 0.160 4.458 4.320 -0.036 0.000 0.218 264 A C 2.494 180.019 177.584 -0.097 0.000 1.175 264 A CA 2.049 54.054 52.037 -0.052 0.000 0.628 264 A CB -0.995 17.995 19.000 -0.016 0.000 0.814 264 A HN 1.110 nan 8.150 nan 0.000 0.444 265 A N -0.701 122.037 122.820 -0.137 0.000 1.908 265 A HA -0.166 4.132 4.320 -0.036 0.000 0.218 265 A C 2.149 179.583 177.584 -0.250 0.000 1.181 265 A CA 2.044 53.983 52.037 -0.164 0.000 0.627 265 A CB -0.483 18.408 19.000 -0.183 0.000 0.818 265 A HN 0.439 nan 8.150 nan 0.000 0.445 266 M N -0.043 119.326 119.600 -0.385 0.000 2.175 266 M HA -0.113 4.346 4.480 -0.036 0.000 0.264 266 M C 1.649 177.835 176.300 -0.190 0.000 1.063 266 M CA 1.103 56.201 55.300 -0.337 0.000 1.119 266 M CB -1.829 30.555 32.600 -0.360 0.000 1.377 266 M HN 0.541 nan 8.290 nan 0.000 0.415 267 N N -0.009 118.607 118.700 -0.140 0.000 2.289 267 N HA -0.100 4.618 4.740 -0.036 0.000 0.184 267 N C 1.794 177.256 175.510 -0.080 0.000 1.016 267 N CA 0.916 53.909 53.050 -0.095 0.000 0.872 267 N CB -0.093 38.353 38.487 -0.068 0.000 0.973 267 N HN 0.438 nan 8.380 nan 0.000 0.433 268 G N 1.212 109.968 108.800 -0.072 0.000 2.395 268 G HA2 -0.159 3.779 3.960 -0.036 0.000 0.214 268 G HA3 -0.159 3.779 3.960 -0.036 0.000 0.214 268 G C 1.419 176.339 174.900 0.034 0.000 1.177 268 G CA 0.074 45.167 45.100 -0.011 0.000 0.794 268 G HN 0.109 nan 8.290 nan 0.000 0.532 269 L N 1.502 122.667 121.223 -0.097 0.000 2.127 269 L HA 0.120 4.439 4.340 -0.036 0.000 0.211 269 L C 2.928 179.646 176.870 -0.252 0.000 1.089 269 L CA 1.711 56.335 54.840 -0.361 0.000 0.757 269 L CB -0.425 41.330 42.059 -0.507 0.000 0.899 269 L HN 0.238 nan 8.230 nan 0.000 0.434 270 A N -0.846 121.880 122.820 -0.156 0.000 2.216 270 A HA 0.208 4.506 4.320 -0.036 0.000 0.214 270 A C 1.411 178.936 177.584 -0.099 0.000 1.160 270 A CA 0.636 52.595 52.037 -0.130 0.000 0.725 270 A CB -1.313 17.604 19.000 -0.139 0.000 0.784 270 A HN 0.425 nan 8.150 nan 0.000 0.472 271 G N -0.472 108.299 108.800 -0.048 0.000 2.432 271 G HA2 0.413 4.351 3.960 -0.036 0.000 0.257 271 G HA3 0.413 4.351 3.960 -0.036 0.000 0.257 271 G C -1.398 173.508 174.900 0.011 0.000 1.238 271 G CA -0.970 44.120 45.100 -0.017 0.000 0.838 271 G HN 0.078 nan 8.290 nan 0.000 0.547 272 P HA -0.096 nan 4.420 nan 0.000 0.219 272 P C 1.749 179.076 177.300 0.047 0.000 1.146 272 P CA 0.793 63.909 63.100 0.026 0.000 0.808 272 P CB 0.215 31.925 31.700 0.017 0.000 0.779 273 L N -3.205 118.045 121.223 0.045 0.000 2.554 273 L HA -0.005 4.313 4.340 -0.036 0.000 0.226 273 L C 1.958 178.890 176.870 0.103 0.000 1.137 273 L CA 0.521 55.388 54.840 0.045 0.000 0.863 273 L CB -0.579 41.485 42.059 0.009 0.000 0.985 273 L HN 0.161 nan 8.230 nan 0.000 0.451 274 H N -0.482 118.578 119.070 -0.017 0.000 3.980 274 H HA 0.281 4.807 4.556 -0.050 0.000 0.225 274 H C 1.548 176.889 175.328 0.021 0.000 1.531 274 H CA 0.376 56.410 56.048 -0.024 0.000 1.357 274 H CB -0.174 29.541 29.762 -0.077 0.000 0.873 274 H HN -0.139 nan 8.280 nan 0.000 0.645 275 G N 0.528 109.100 108.800 -0.380 0.000 2.432 275 G HA2 -0.213 3.725 3.960 -0.036 0.000 0.219 275 G HA3 -0.213 3.725 3.960 -0.036 0.000 0.219 275 G C 1.546 176.487 174.900 0.069 0.000 1.135 275 G CA 0.904 45.848 45.100 -0.260 0.000 0.767 275 G HN 0.388 nan 8.290 nan 0.000 0.550 276 L N 1.187 122.422 121.223 0.021 0.000 2.447 276 L HA 0.081 4.399 4.340 -0.036 0.000 0.225 276 L C 3.001 179.952 176.870 0.135 0.000 1.148 276 L CA 1.350 56.237 54.840 0.078 0.000 0.808 276 L CB -0.280 41.786 42.059 0.011 0.000 0.928 276 L HN 0.254 nan 8.230 nan 0.000 0.448 277 A N -0.586 122.320 122.820 0.143 0.000 1.948 277 A HA -0.313 3.986 4.320 -0.036 0.000 0.220 277 A C 2.098 179.798 177.584 0.194 0.000 1.177 277 A CA 1.887 54.013 52.037 0.149 0.000 0.636 277 A CB -0.730 18.355 19.000 0.142 0.000 0.815 277 A HN 0.574 nan 8.150 nan 0.000 0.449 278 N N -0.317 118.535 118.700 0.254 0.000 2.157 278 N HA -0.293 4.426 4.740 -0.036 0.000 0.198 278 N C 1.923 177.646 175.510 0.355 0.000 0.987 278 N CA 2.334 55.572 53.050 0.313 0.000 0.899 278 N CB -0.492 38.223 38.487 0.379 0.000 1.077 278 N HN 0.817 nan 8.380 nan 0.000 0.586 279 Q N 0.070 120.058 119.800 0.312 0.000 2.096 279 Q HA -0.063 4.256 4.340 -0.036 0.000 0.197 279 Q C 1.264 177.395 176.000 0.218 0.000 0.964 279 Q CA 0.820 56.783 55.803 0.266 0.000 0.838 279 Q CB 0.042 28.901 28.738 0.203 0.000 0.906 279 Q HN 0.273 nan 8.270 nan 0.000 0.444 280 E N 0.503 120.817 120.200 0.190 0.000 2.110 280 E HA -0.139 4.189 4.350 -0.036 0.000 0.193 280 E C 2.237 178.963 176.600 0.210 0.000 0.988 280 E CA 1.119 57.620 56.400 0.169 0.000 0.804 280 E CB -0.258 29.509 29.700 0.112 0.000 0.745 280 E HN 0.245 nan 8.360 nan 0.000 0.458 281 V N 1.346 121.384 119.914 0.207 0.000 2.255 281 V HA -0.260 3.838 4.120 -0.036 0.000 0.247 281 V C 2.544 178.839 176.094 0.335 0.000 1.051 281 V CA 1.556 64.002 62.300 0.243 0.000 1.018 281 V CB -0.530 31.419 31.823 0.210 0.000 0.641 281 V HN 0.143 nan 8.190 nan 0.000 0.445 282 L N 0.739 122.147 121.223 0.308 0.000 2.046 282 L HA -0.082 4.236 4.340 -0.036 0.000 0.208 282 L C 2.460 179.477 176.870 0.245 0.000 1.077 282 L CA 2.230 57.245 54.840 0.290 0.000 0.747 282 L CB -1.150 41.112 42.059 0.338 0.000 0.896 282 L HN 0.372 nan 8.230 nan 0.000 0.432 283 G N -1.997 106.944 108.800 0.236 0.000 2.432 283 G HA2 -0.347 3.591 3.960 -0.036 0.000 0.219 283 G HA3 -0.347 3.591 3.960 -0.036 0.000 0.219 283 G C 1.397 176.460 174.900 0.271 0.000 1.135 283 G CA 0.647 45.871 45.100 0.206 0.000 0.767 283 G HN 0.561 nan 8.290 nan 0.000 0.550 284 W N 0.698 122.070 121.300 0.121 0.000 2.453 284 W HA 0.213 4.853 4.660 -0.034 0.000 0.289 284 W C 2.236 178.819 176.519 0.108 0.000 1.215 284 W CA 0.527 57.959 57.345 0.145 0.000 1.297 284 W CB -0.101 29.453 29.460 0.156 0.000 1.113 284 W HN 0.094 nan 8.180 nan 0.000 0.551 285 L N 0.517 121.926 121.223 0.310 0.000 2.046 285 L HA -0.187 4.132 4.340 -0.036 0.000 0.208 285 L C 2.738 179.584 176.870 -0.039 0.000 1.077 285 L CA 1.517 56.406 54.840 0.082 0.000 0.747 285 L CB -1.176 40.992 42.059 0.182 0.000 0.896 285 L HN 0.074 nan 8.230 nan 0.000 0.432 286 A N -0.816 122.034 122.820 0.051 0.000 1.908 286 A HA -0.295 4.003 4.320 -0.036 0.000 0.218 286 A C 2.179 179.750 177.584 -0.022 0.000 1.181 286 A CA 1.854 53.907 52.037 0.026 0.000 0.627 286 A CB -0.474 18.565 19.000 0.064 0.000 0.818 286 A HN 0.370 nan 8.150 nan 0.000 0.445 287 Q N -1.075 118.711 119.800 -0.023 0.000 2.046 287 Q HA -0.078 4.240 4.340 -0.036 0.000 0.200 287 Q C 1.960 177.876 176.000 -0.141 0.000 0.975 287 Q CA 1.276 57.067 55.803 -0.021 0.000 0.836 287 Q CB -0.468 28.297 28.738 0.045 0.000 0.896 287 Q HN 0.547 nan 8.270 nan 0.000 0.428 288 L N 0.642 121.595 121.223 -0.450 0.000 1.956 288 L HA -0.277 4.042 4.340 -0.036 0.000 0.216 288 L C 2.118 178.684 176.870 -0.506 0.000 1.073 288 L CA 2.211 56.451 54.840 -1.000 0.000 0.762 288 L CB -1.110 40.268 42.059 -1.135 0.000 0.889 288 L HN 0.303 nan 8.230 nan 0.000 0.433 289 Q N -0.863 118.751 119.800 -0.311 0.000 2.248 289 Q HA -0.279 4.039 4.340 -0.036 0.000 0.208 289 Q C 2.273 178.205 176.000 -0.114 0.000 0.984 289 Q CA 2.210 57.909 55.803 -0.174 0.000 0.875 289 Q CB -0.100 28.577 28.738 -0.100 0.000 0.910 289 Q HN 0.538 nan 8.270 nan 0.000 0.433 290 K N -0.818 119.525 120.400 -0.095 0.000 2.076 290 K HA 0.060 4.358 4.320 -0.036 0.000 0.204 290 K C 0.461 177.043 176.600 -0.030 0.000 1.051 290 K CA 0.747 57.009 56.287 -0.042 0.000 0.949 290 K CB 0.010 32.499 32.500 -0.018 0.000 0.726 290 K HN 0.219 nan 8.250 nan 0.000 0.443 296 G N 0.389 109.164 108.800 -0.042 0.000 2.434 296 G HA2 0.785 4.724 3.960 -0.036 0.000 0.330 296 G HA3 0.785 4.724 3.960 -0.036 0.000 0.330 296 G C 0.337 175.223 174.900 -0.023 0.000 1.155 296 G CA 0.092 45.170 45.100 -0.038 0.000 0.917 296 G HN 1.669 nan 8.290 nan 0.000 0.493 297 A N 0.375 123.188 122.820 -0.011 0.000 2.386 297 A HA 0.377 4.675 4.320 -0.036 0.000 0.248 297 A C 1.121 178.708 177.584 0.006 0.000 1.082 297 A CA -0.129 51.908 52.037 0.000 0.000 0.789 297 A CB 0.290 19.294 19.000 0.007 0.000 1.025 297 A HN 0.574 nan 8.150 nan 0.000 0.490 298 D N 1.333 121.741 120.400 0.012 0.000 2.178 298 D HA -0.102 4.517 4.640 -0.036 0.000 0.201 298 D C 2.108 178.430 176.300 0.038 0.000 0.980 298 D CA 1.863 55.876 54.000 0.021 0.000 0.842 298 D CB -0.319 40.494 40.800 0.022 0.000 0.948 298 D HN 0.629 nan 8.370 nan 0.000 0.472 299 A N 0.231 123.074 122.820 0.038 0.000 1.930 299 A HA -0.117 4.181 4.320 -0.036 0.000 0.217 299 A C 2.399 180.023 177.584 0.066 0.000 1.175 299 A CA 1.539 53.608 52.037 0.053 0.000 0.627 299 A CB -0.427 18.597 19.000 0.039 0.000 0.815 299 A HN 0.143 nan 8.150 nan 0.000 0.443 300 S N -0.896 114.833 115.700 0.049 0.000 2.461 300 S HA 0.023 4.471 4.470 -0.036 0.000 0.228 300 S C 1.641 176.287 174.600 0.076 0.000 1.005 300 S CA 0.650 58.885 58.200 0.058 0.000 0.942 300 S CB -0.195 63.022 63.200 0.029 0.000 0.776 300 S HN 0.368 nan 8.310 nan 0.000 0.514 301 L N 1.675 122.928 121.223 0.050 0.000 2.156 301 L HA 0.159 4.477 4.340 -0.036 0.000 0.208 301 L C 2.256 179.191 176.870 0.109 0.000 1.095 301 L CA 1.418 56.282 54.840 0.041 0.000 0.770 301 L CB -0.455 41.613 42.059 0.016 0.000 0.914 301 L HN 0.187 nan 8.230 nan 0.000 0.439 302 R N -1.012 119.558 120.500 0.117 0.000 2.127 302 R HA -0.084 4.234 4.340 -0.036 0.000 0.217 302 R C 1.638 178.086 176.300 0.247 0.000 1.074 302 R CA 0.998 57.190 56.100 0.153 0.000 0.991 302 R CB -0.047 30.346 30.300 0.154 0.000 0.895 302 R HN 0.235 nan 8.270 nan 0.000 0.450 303 D N -0.055 120.478 120.400 0.222 0.000 2.117 303 D HA -0.194 4.425 4.640 -0.036 0.000 0.197 303 D C 1.472 177.897 176.300 0.209 0.000 0.987 303 D CA 1.127 55.261 54.000 0.223 0.000 0.829 303 D CB -0.298 40.590 40.800 0.146 0.000 0.961 303 D HN 0.259 nan 8.370 nan 0.000 0.460 304 Y N 1.221 121.556 120.300 0.059 0.000 2.181 304 Y HA -0.147 4.381 4.550 -0.037 0.000 0.288 304 Y C 2.270 178.207 175.900 0.062 0.000 1.146 304 Y CA 1.250 59.352 58.100 0.005 0.000 1.164 304 Y CB -0.172 38.224 38.460 -0.107 0.000 0.982 304 Y HN -0.088 nan 8.280 nan 0.000 0.515 305 I N -1.643 119.080 120.570 0.256 0.000 2.179 305 I HA -0.361 3.787 4.170 -0.036 0.000 0.242 305 I C 1.990 178.060 176.117 -0.079 0.000 1.088 305 I CA 1.657 63.037 61.300 0.134 0.000 1.357 305 I CB -0.642 37.345 38.000 -0.022 0.000 1.051 305 I HN 0.312 nan 8.210 nan 0.000 0.409 306 W N 1.474 122.809 121.300 0.059 0.000 2.363 306 W HA -0.209 4.430 4.660 -0.035 0.000 0.296 306 W C 2.639 179.153 176.519 -0.009 0.000 1.212 306 W CA 1.420 58.775 57.345 0.016 0.000 1.260 306 W CB -0.448 29.015 29.460 0.006 0.000 1.131 306 W HN 0.248 nan 8.180 nan 0.000 0.530 307 N N -0.401 118.392 118.700 0.154 0.000 2.244 307 N HA -0.148 4.570 4.740 -0.036 0.000 0.183 307 N C 1.299 176.811 175.510 0.003 0.000 1.016 307 N CA 2.055 55.127 53.050 0.037 0.000 0.866 307 N CB -0.393 38.037 38.487 -0.096 0.000 0.980 307 N HN 0.059 nan 8.380 nan 0.000 0.430 308 T N 1.971 116.523 114.554 -0.004 0.000 2.737 308 T HA 0.011 4.339 4.350 -0.036 0.000 0.265 308 T C 2.117 176.842 174.700 0.042 0.000 1.038 308 T CA 0.870 63.003 62.100 0.054 0.000 1.144 308 T CB -0.205 68.790 68.868 0.211 0.000 0.866 308 T HN 0.147 nan 8.240 nan 0.000 0.434 309 L N 1.054 122.286 121.223 0.015 0.000 2.012 309 L HA -0.147 4.172 4.340 -0.036 0.000 0.210 309 L C 2.326 179.254 176.870 0.097 0.000 1.073 309 L CA 1.538 56.382 54.840 0.007 0.000 0.748 309 L CB -0.702 41.279 42.059 -0.129 0.000 0.891 309 L HN 0.361 nan 8.230 nan 0.000 0.431 310 N N -1.056 117.739 118.700 0.159 0.000 2.453 310 N HA -0.109 4.610 4.740 -0.036 0.000 0.183 310 N C 1.451 177.006 175.510 0.075 0.000 1.041 310 N CA 0.675 53.809 53.050 0.141 0.000 0.900 310 N CB 0.100 38.675 38.487 0.147 0.000 0.961 310 N HN 0.157 nan 8.380 nan 0.000 0.443 311 S N -0.506 115.228 115.700 0.057 0.000 2.575 311 S HA 0.156 4.604 4.470 -0.036 0.000 0.215 311 S C 1.129 175.748 174.600 0.033 0.000 0.966 311 S CA 0.319 58.541 58.200 0.036 0.000 0.911 311 S CB 0.526 63.740 63.200 0.025 0.000 0.780 311 S HN 0.562 nan 8.310 nan 0.000 0.514 312 G N 1.856 110.678 108.800 0.036 0.000 2.182 312 G HA2 -0.244 3.695 3.960 -0.036 0.000 0.248 312 G HA3 -0.244 3.695 3.960 -0.036 0.000 0.248 312 G C -0.077 174.836 174.900 0.021 0.000 1.042 312 G CA -0.154 44.962 45.100 0.027 0.000 0.775 312 G HN 0.417 nan 8.290 nan 0.000 0.501 313 R N -1.330 119.183 120.500 0.022 0.000 2.892 313 R HA 0.760 5.079 4.340 -0.036 0.000 0.265 313 R C 0.525 176.820 176.300 -0.008 0.000 1.025 313 R CA -0.238 55.873 56.100 0.018 0.000 0.982 313 R CB 2.036 32.362 30.300 0.044 0.000 1.185 313 R HN 0.641 nan 8.270 nan 0.000 0.484 314 V N -0.877 119.022 119.914 -0.026 0.000 2.716 314 V HA 0.522 4.621 4.120 -0.036 0.000 0.304 314 V C -0.144 175.866 176.094 -0.141 0.000 1.053 314 V CA -0.869 61.391 62.300 -0.067 0.000 0.984 314 V CB 1.739 33.531 31.823 -0.053 0.000 1.021 314 V HN 0.387 nan 8.190 nan 0.000 0.467 315 V N 5.594 125.386 119.914 -0.204 0.000 2.387 315 V HA 0.283 4.381 4.120 -0.036 0.000 0.260 315 V C -1.833 174.083 176.094 -0.296 0.000 1.054 315 V CA -1.112 60.946 62.300 -0.402 0.000 0.967 315 V CB 0.382 31.965 31.823 -0.400 0.000 1.036 315 V HN 0.908 nan 8.190 nan 0.000 0.481 316 P HA 0.261 nan 4.420 nan 0.000 0.271 316 P C 0.906 178.176 177.300 -0.049 0.000 1.216 316 P CA 0.784 63.785 63.100 -0.164 0.000 0.776 316 P CB 0.997 32.612 31.700 -0.143 0.000 0.881 317 G N 0.672 109.477 108.800 0.007 0.000 2.157 317 G HA2 -0.220 3.718 3.960 -0.036 0.000 0.239 317 G HA3 -0.220 3.718 3.960 -0.036 0.000 0.239 317 G C -0.536 174.192 174.900 -0.287 0.000 0.982 317 G CA -0.264 44.812 45.100 -0.039 0.000 0.650 317 G HN 0.495 nan 8.290 nan 0.000 0.527 318 Y N -0.034 120.229 120.300 -0.063 0.000 2.477 318 Y HA 0.574 5.103 4.550 -0.036 0.000 0.347 318 Y C 0.779 176.661 175.900 -0.030 0.000 0.981 318 Y CA 0.264 58.326 58.100 -0.064 0.000 1.033 318 Y CB 2.297 40.679 38.460 -0.129 0.000 1.245 318 Y HN 1.304 nan 8.280 nan 0.000 0.455 319 G N 2.120 110.983 108.800 0.104 0.000 2.663 319 G HA2 0.122 4.060 3.960 -0.036 0.000 0.686 319 G HA3 0.122 4.060 3.960 -0.036 0.000 0.686 319 G C -1.752 173.248 174.900 0.168 0.000 1.288 319 G CA -0.689 44.475 45.100 0.107 0.000 0.836 319 G HN 0.994 nan 8.290 nan 0.000 0.584 320 H N -0.668 118.428 119.070 0.043 0.000 3.081 320 H HA 0.515 5.050 4.556 -0.034 0.000 0.322 320 H C 0.913 176.267 175.328 0.043 0.000 1.266 320 H CA 0.323 56.401 56.048 0.050 0.000 1.279 320 H CB 1.403 31.206 29.762 0.068 0.000 1.954 320 H HN 1.332 nan 8.280 nan 0.000 0.530 321 A N 2.884 125.550 122.820 -0.257 0.000 1.969 321 A HA 0.005 4.303 4.320 -0.036 0.000 0.218 321 A C 1.351 178.987 177.584 0.086 0.000 1.169 321 A CA 2.162 54.151 52.037 -0.080 0.000 0.635 321 A CB -0.016 18.889 19.000 -0.159 0.000 0.810 321 A HN 0.276 nan 8.150 nan 0.000 0.445 322 V N -1.230 118.887 119.914 0.338 0.000 3.090 322 V HA 0.216 4.314 4.120 -0.036 0.000 0.237 322 V C 0.855 177.076 176.094 0.211 0.000 1.209 322 V CA -0.150 62.299 62.300 0.247 0.000 1.209 322 V CB -0.330 31.602 31.823 0.183 0.000 0.971 322 V HN 0.375 nan 8.190 nan 0.000 0.477 323 L N 1.180 122.559 121.223 0.261 0.000 2.461 323 L HA 0.198 4.516 4.340 -0.036 0.000 0.272 323 L C 1.325 178.262 176.870 0.112 0.000 1.197 323 L CA 0.302 55.148 54.840 0.010 0.000 0.836 323 L CB 0.350 42.264 42.059 -0.241 0.000 1.105 323 L HN 0.167 nan 8.230 nan 0.000 0.477 324 R N 1.539 122.087 120.500 0.081 0.000 2.509 324 R HA 0.299 4.618 4.340 -0.036 0.000 0.297 324 R C -0.479 175.918 176.300 0.161 0.000 0.951 324 R CA -0.038 56.147 56.100 0.142 0.000 1.103 324 R CB 0.488 30.845 30.300 0.094 0.000 1.283 324 R HN 0.469 nan 8.270 nan 0.000 0.534 325 K N 0.083 120.502 120.400 0.031 0.000 2.439 325 K HA 0.368 4.666 4.320 -0.036 0.000 0.260 325 K C -0.394 176.098 176.600 -0.180 0.000 1.032 325 K CA -0.722 55.434 56.287 -0.217 0.000 0.882 325 K CB 1.000 33.362 32.500 -0.229 0.000 1.420 325 K HN -0.287 nan 8.250 nan 0.000 0.455 326 T N 1.989 116.327 114.554 -0.360 0.000 2.908 326 T HA -0.057 4.271 4.350 -0.036 0.000 0.301 326 T C 0.030 174.656 174.700 -0.124 0.000 1.019 326 T CA 0.324 62.322 62.100 -0.171 0.000 1.152 326 T CB 0.013 68.769 68.868 -0.187 0.000 0.966 326 T HN 0.281 nan 8.240 nan 0.000 0.540 327 D N 4.583 124.921 120.400 -0.103 0.000 2.434 327 D HA 0.034 4.652 4.640 -0.036 0.000 0.252 327 D C -1.047 175.231 176.300 -0.037 0.000 1.185 327 D CA -2.004 51.944 54.000 -0.087 0.000 0.886 327 D CB 1.184 41.926 40.800 -0.096 0.000 1.148 327 D HN 0.193 nan 8.370 nan 0.000 0.483 328 P HA -0.125 nan 4.420 nan 0.000 0.223 328 P C 1.074 178.339 177.300 -0.057 0.000 1.144 328 P CA 0.874 63.948 63.100 -0.043 0.000 0.783 328 P CB 0.321 31.992 31.700 -0.047 0.000 0.771 329 R N -1.774 118.675 120.500 -0.085 0.000 2.115 329 R HA -0.114 4.205 4.340 -0.036 0.000 0.226 329 R C 2.450 178.653 176.300 -0.162 0.000 1.100 329 R CA 0.914 56.919 56.100 -0.159 0.000 0.980 329 R CB -0.776 29.369 30.300 -0.258 0.000 0.875 329 R HN 0.216 nan 8.270 nan 0.000 0.445 330 Y N 1.178 121.359 120.300 -0.199 0.000 2.163 330 Y HA -0.189 4.339 4.550 -0.037 0.000 0.288 330 Y C 2.187 177.965 175.900 -0.203 0.000 1.136 330 Y CA 1.870 59.863 58.100 -0.179 0.000 1.147 330 Y CB -0.251 38.104 38.460 -0.176 0.000 0.987 330 Y HN -0.087 nan 8.280 nan 0.000 0.509 331 T N -0.360 114.168 114.554 -0.043 0.000 2.684 331 T HA -0.316 4.012 4.350 -0.036 0.000 0.267 331 T C 2.091 176.694 174.700 -0.163 0.000 1.036 331 T CA 1.472 63.524 62.100 -0.079 0.000 1.148 331 T CB -1.257 67.611 68.868 -0.001 0.000 0.863 331 T HN 0.652 nan 8.240 nan 0.000 0.436 332 C N 1.450 120.665 119.300 -0.142 0.000 2.385 332 C HA -0.195 4.243 4.460 -0.036 0.000 0.275 332 C C 2.784 177.663 174.990 -0.184 0.000 1.207 332 C CA 1.405 60.347 59.018 -0.125 0.000 1.760 332 C CB -1.279 26.390 27.740 -0.118 0.000 2.051 332 C HN 0.572 nan 8.230 nan 0.000 0.467 333 Q N -0.565 119.025 119.800 -0.351 0.000 2.119 333 Q HA -0.173 4.145 4.340 -0.036 0.000 0.201 333 Q C 2.492 178.084 176.000 -0.681 0.000 0.972 333 Q CA 1.646 57.152 55.803 -0.495 0.000 0.847 333 Q CB -0.290 28.077 28.738 -0.618 0.000 0.903 333 Q HN 0.725 nan 8.270 nan 0.000 0.433 334 R N 1.061 121.052 120.500 -0.849 0.000 2.081 334 R HA -0.183 4.135 4.340 -0.036 0.000 0.235 334 R C 2.070 178.237 176.300 -0.221 0.000 1.131 334 R CA 1.600 57.363 56.100 -0.561 0.000 0.960 334 R CB -0.086 30.043 30.300 -0.285 0.000 0.856 334 R HN 0.239 nan 8.270 nan 0.000 0.436 335 E N -0.489 119.619 120.200 -0.154 0.000 2.153 335 E HA -0.229 4.099 4.350 -0.036 0.000 0.194 335 E C 1.623 178.173 176.600 -0.082 0.000 0.988 335 E CA 1.098 57.449 56.400 -0.082 0.000 0.811 335 E CB -0.155 29.516 29.700 -0.048 0.000 0.746 335 E HN 0.415 nan 8.360 nan 0.000 0.466 336 F N 1.053 120.897 119.950 -0.178 0.000 2.113 336 F HA -0.068 4.439 4.527 -0.034 0.000 0.297 336 F C 2.173 177.903 175.800 -0.117 0.000 1.103 336 F CA 1.545 59.508 58.000 -0.062 0.000 1.248 336 F CB -0.449 38.516 39.000 -0.058 0.000 0.999 336 F HN 0.080 nan 8.300 nan 0.000 0.475 337 A N 0.661 123.403 122.820 -0.130 0.000 1.877 337 A HA -0.160 4.138 4.320 -0.036 0.000 0.216 337 A C 2.240 179.483 177.584 -0.568 0.000 1.186 337 A CA 1.870 53.579 52.037 -0.547 0.000 0.620 337 A CB -1.298 16.913 19.000 -1.314 0.000 0.822 337 A HN 0.473 nan 8.150 nan 0.000 0.443 338 L N -0.866 120.133 121.223 -0.374 0.000 2.129 338 L HA -0.235 4.084 4.340 -0.036 0.000 0.212 338 L C 2.488 179.219 176.870 -0.232 0.000 1.087 338 L CA 1.396 56.149 54.840 -0.145 0.000 0.757 338 L CB -0.397 41.657 42.059 -0.009 0.000 0.896 338 L HN 0.192 nan 8.230 nan 0.000 0.434 339 K N -1.010 119.151 120.400 -0.399 0.000 2.031 339 K HA -0.040 4.258 4.320 -0.036 0.000 0.205 339 K C 2.069 178.246 176.600 -0.705 0.000 1.049 339 K CA 1.394 57.311 56.287 -0.616 0.000 0.939 339 K CB -0.447 31.427 32.500 -1.044 0.000 0.717 339 K HN 0.407 nan 8.250 nan 0.000 0.438 340 H N -0.704 118.139 119.070 -0.379 0.000 2.557 340 H HA 0.213 4.747 4.556 -0.036 0.000 0.281 340 H C 0.715 175.856 175.328 -0.312 0.000 0.990 340 H CA 0.584 56.442 56.048 -0.317 0.000 1.278 340 H CB 0.516 30.030 29.762 -0.414 0.000 1.451 340 H HN 0.045 nan 8.280 nan 0.000 0.516 341 L N -1.296 119.717 121.223 -0.350 0.000 2.804 341 L HA 0.421 4.740 4.340 -0.036 0.000 0.294 341 L C -2.415 174.306 176.870 -0.248 0.000 1.355 341 L CA -1.376 53.142 54.840 -0.536 0.000 0.749 341 L CB 1.366 42.540 42.059 -1.474 0.000 1.103 341 L HN -0.249 nan 8.230 nan 0.000 0.542 342 P HA -0.025 nan 4.420 nan 0.000 0.221 342 P C 1.389 178.843 177.300 0.257 0.000 1.150 342 P CA 1.502 64.696 63.100 0.157 0.000 0.800 342 P CB 0.247 32.002 31.700 0.091 0.000 0.787 343 G N -0.861 108.024 108.800 0.142 0.000 3.042 343 G HA2 -0.058 3.880 3.960 -0.036 0.000 0.212 343 G HA3 -0.058 3.880 3.960 -0.036 0.000 0.212 343 G C 0.261 175.247 174.900 0.142 0.000 1.166 343 G CA -0.140 45.035 45.100 0.126 0.000 0.767 343 G HN 0.226 nan 8.290 nan 0.000 0.546 344 D N 1.483 121.992 120.400 0.183 0.000 2.434 344 D HA 0.039 4.657 4.640 -0.036 0.000 0.252 344 D C -0.963 175.443 176.300 0.176 0.000 1.185 344 D CA -1.384 52.734 54.000 0.196 0.000 0.886 344 D CB 2.130 43.047 40.800 0.195 0.000 1.148 344 D HN 0.056 nan 8.370 nan 0.000 0.483 345 P HA -0.186 nan 4.420 nan 0.000 0.216 345 P C 1.629 178.971 177.300 0.071 0.000 1.150 345 P CA 0.967 64.109 63.100 0.070 0.000 0.837 345 P CB 0.138 31.869 31.700 0.053 0.000 0.786 346 M N -1.606 118.064 119.600 0.116 0.000 2.117 346 M HA -0.107 4.351 4.480 -0.036 0.000 0.262 346 M C 2.112 178.497 176.300 0.143 0.000 1.065 346 M CA 1.741 57.113 55.300 0.121 0.000 1.114 346 M CB -0.807 31.883 32.600 0.150 0.000 1.361 346 M HN -0.191 nan 8.290 nan 0.000 0.408 347 F N 0.405 120.376 119.950 0.035 0.000 2.102 347 F HA -0.275 4.230 4.527 -0.037 0.000 0.298 347 F C 1.949 177.771 175.800 0.037 0.000 1.105 347 F CA 1.593 59.608 58.000 0.024 0.000 1.239 347 F CB -0.105 38.907 39.000 0.021 0.000 0.991 347 F HN 0.001 nan 8.300 nan 0.000 0.474 348 K N 0.108 120.341 120.400 -0.278 0.000 2.063 348 K HA -0.213 4.085 4.320 -0.036 0.000 0.208 348 K C 1.859 178.349 176.600 -0.184 0.000 1.048 348 K CA 1.581 57.680 56.287 -0.314 0.000 0.928 348 K CB -0.511 31.907 32.500 -0.137 0.000 0.713 348 K HN 0.275 nan 8.250 nan 0.000 0.442 349 L N 1.008 122.184 121.223 -0.079 0.000 2.017 349 L HA -0.148 4.171 4.340 -0.036 0.000 0.208 349 L C 1.990 178.867 176.870 0.012 0.000 1.073 349 L CA 1.543 56.367 54.840 -0.025 0.000 0.745 349 L CB -0.397 41.661 42.059 -0.003 0.000 0.894 349 L HN -0.098 nan 8.230 nan 0.000 0.432 350 V N 0.177 120.096 119.914 0.008 0.000 2.407 350 V HA -0.263 3.835 4.120 -0.036 0.000 0.248 350 V C 2.799 178.932 176.094 0.065 0.000 1.055 350 V CA 1.504 63.835 62.300 0.051 0.000 1.049 350 V CB -1.361 30.441 31.823 -0.036 0.000 0.662 350 V HN 0.615 nan 8.190 nan 0.000 0.455 351 A N -1.121 121.625 122.820 -0.122 0.000 1.930 351 A HA -0.264 4.034 4.320 -0.036 0.000 0.217 351 A C 2.242 179.885 177.584 0.099 0.000 1.175 351 A CA 1.831 53.848 52.037 -0.034 0.000 0.627 351 A CB -0.447 18.357 19.000 -0.327 0.000 0.815 351 A HN 0.563 nan 8.150 nan 0.000 0.443 352 Q N -1.053 118.766 119.800 0.031 0.000 2.119 352 Q HA -0.105 4.213 4.340 -0.036 0.000 0.201 352 Q C 1.781 177.841 176.000 0.100 0.000 0.972 352 Q CA 0.916 56.747 55.803 0.047 0.000 0.847 352 Q CB -0.103 28.639 28.738 0.006 0.000 0.903 352 Q HN 0.475 nan 8.270 nan 0.000 0.433 353 L N -0.097 121.215 121.223 0.149 0.000 2.093 353 L HA -0.192 4.126 4.340 -0.036 0.000 0.208 353 L C 2.003 179.016 176.870 0.238 0.000 1.085 353 L CA 1.662 56.608 54.840 0.177 0.000 0.755 353 L CB -1.357 40.852 42.059 0.250 0.000 0.904 353 L HN 0.376 nan 8.230 nan 0.000 0.435 354 Y N 0.474 120.896 120.300 0.202 0.000 2.315 354 Y HA -0.288 4.241 4.550 -0.035 0.000 0.288 354 Y C 2.238 178.241 175.900 0.172 0.000 1.154 354 Y CA 1.132 59.386 58.100 0.257 0.000 1.229 354 Y CB 0.234 38.890 38.460 0.326 0.000 0.980 354 Y HN 0.199 nan 8.280 nan 0.000 0.540 355 K N -0.449 120.009 120.400 0.095 0.000 2.305 355 K HA -0.003 4.295 4.320 -0.036 0.000 0.199 355 K C 1.316 177.903 176.600 -0.021 0.000 1.047 355 K CA 1.114 57.384 56.287 -0.027 0.000 0.976 355 K CB 0.235 32.730 32.500 -0.009 0.000 0.765 355 K HN 0.351 nan 8.250 nan 0.000 0.474 356 I N -0.604 119.965 120.570 -0.001 0.000 2.900 356 I HA -0.135 4.013 4.170 -0.036 0.000 0.251 356 I C 1.981 178.027 176.117 -0.118 0.000 1.102 356 I CA 0.204 61.482 61.300 -0.037 0.000 1.457 356 I CB -0.204 37.794 38.000 -0.005 0.000 1.285 356 I HN -0.235 nan 8.210 nan 0.000 0.459 357 V N 2.157 121.955 119.914 -0.194 0.000 2.236 357 V HA -0.262 3.837 4.120 -0.036 0.000 0.255 357 V C -0.412 175.438 176.094 -0.408 0.000 1.068 357 V CA 2.588 64.634 62.300 -0.423 0.000 1.044 357 V CB -2.283 28.979 31.823 -0.935 0.000 0.653 357 V HN 0.303 nan 8.190 nan 0.000 0.448 358 P HA -0.133 nan 4.420 nan 0.000 0.216 358 P C 1.241 178.327 177.300 -0.358 0.000 1.150 358 P CA 1.793 64.651 63.100 -0.403 0.000 0.837 358 P CB -0.282 31.097 31.700 -0.535 0.000 0.786 359 N N -0.792 117.765 118.700 -0.238 0.000 2.120 359 N HA -0.100 4.619 4.740 -0.036 0.000 0.188 359 N C 1.594 177.035 175.510 -0.115 0.000 1.024 359 N CA 0.798 53.761 53.050 -0.145 0.000 0.852 359 N CB -0.531 37.911 38.487 -0.075 0.000 1.003 359 N HN -0.088 nan 8.380 nan 0.000 0.424 360 V N 1.425 121.242 119.914 -0.162 0.000 2.427 360 V HA -0.159 3.939 4.120 -0.036 0.000 0.248 360 V C 2.100 178.025 176.094 -0.281 0.000 1.051 360 V CA 1.301 63.475 62.300 -0.209 0.000 1.048 360 V CB -0.458 31.126 31.823 -0.398 0.000 0.666 360 V HN 0.321 nan 8.190 nan 0.000 0.456 361 L N -1.010 120.030 121.223 -0.304 0.000 2.141 361 L HA -0.147 4.172 4.340 -0.036 0.000 0.209 361 L C 2.344 179.111 176.870 -0.171 0.000 1.094 361 L CA 1.263 55.945 54.840 -0.264 0.000 0.763 361 L CB -0.374 41.519 42.059 -0.276 0.000 0.908 361 L HN 0.305 nan 8.230 nan 0.000 0.437 362 L N -0.344 120.778 121.223 -0.168 0.000 2.056 362 L HA -0.207 4.111 4.340 -0.036 0.000 0.207 362 L C 2.651 179.510 176.870 -0.018 0.000 1.078 362 L CA 1.245 56.021 54.840 -0.106 0.000 0.749 362 L CB -0.313 41.672 42.059 -0.123 0.000 0.901 362 L HN 0.301 nan 8.230 nan 0.000 0.433 363 E N -0.066 120.150 120.200 0.026 0.000 2.031 363 E HA -0.334 3.994 4.350 -0.036 0.000 0.193 363 E C 2.158 178.877 176.600 0.199 0.000 0.994 363 E CA 1.572 58.055 56.400 0.138 0.000 0.800 363 E CB -0.156 29.700 29.700 0.260 0.000 0.752 363 E HN 0.462 nan 8.360 nan 0.000 0.447 364 Q N -0.016 119.917 119.800 0.221 0.000 2.234 364 Q HA -0.145 4.174 4.340 -0.036 0.000 0.206 364 Q C 1.130 177.202 176.000 0.120 0.000 0.980 364 Q CA 1.435 57.397 55.803 0.265 0.000 0.869 364 Q CB -0.312 28.498 28.738 0.119 0.000 0.912 364 Q HN 0.542 nan 8.270 nan 0.000 0.436 365 G N -0.935 107.895 108.800 0.050 0.000 2.198 365 G HA2 -0.317 3.621 3.960 -0.036 0.000 0.260 365 G HA3 -0.317 3.621 3.960 -0.036 0.000 0.260 365 G C 0.467 175.376 174.900 0.015 0.000 1.025 365 G CA 0.743 45.858 45.100 0.025 0.000 0.769 365 G HN 0.624 nan 8.290 nan 0.000 0.507 366 A N -0.533 122.289 122.820 0.003 0.000 1.969 366 A HA 0.813 5.111 4.320 -0.036 0.000 0.205 366 A C 1.744 179.320 177.584 -0.013 0.000 1.364 366 A CA 1.407 53.443 52.037 -0.001 0.000 0.756 366 A CB -0.338 18.665 19.000 0.005 0.000 0.988 366 A HN 2.093 nan 8.150 nan 0.000 0.490 367 A N 0.277 123.078 122.820 -0.032 0.000 2.548 367 A HA 0.470 4.769 4.320 -0.036 0.000 0.247 367 A C 1.278 178.851 177.584 -0.019 0.000 1.067 367 A CA 0.467 52.485 52.037 -0.031 0.000 0.757 367 A CB 0.070 19.035 19.000 -0.058 0.000 0.996 367 A HN 1.238 nan 8.150 nan 0.000 0.504 368 A N 2.663 125.487 122.820 0.006 0.000 2.016 368 A HA 0.065 4.363 4.320 -0.036 0.000 0.217 368 A C 1.023 178.633 177.584 0.044 0.000 1.162 368 A CA 1.293 53.344 52.037 0.024 0.000 0.662 368 A CB -0.245 18.775 19.000 0.032 0.000 0.812 368 A HN 0.848 nan 8.150 nan 0.000 0.450 369 N N -0.332 118.398 118.700 0.050 0.000 2.524 369 N HA 0.338 5.056 4.740 -0.036 0.000 0.261 369 N C -2.440 173.062 175.510 -0.014 0.000 0.998 369 N CA -1.992 51.115 53.050 0.095 0.000 0.915 369 N CB 1.909 40.506 38.487 0.183 0.000 1.187 369 N HN -0.091 nan 8.380 nan 0.000 0.507 370 P HA 0.118 nan 4.420 nan 0.000 0.255 370 P C -0.507 176.590 177.300 -0.338 0.000 1.248 370 P CA 0.147 63.008 63.100 -0.399 0.000 0.807 370 P CB 0.007 31.317 31.700 -0.649 0.000 1.150 371 W N 2.402 123.788 121.300 0.144 0.000 2.283 371 W HA 0.353 4.990 4.660 -0.038 0.000 0.341 371 W C -1.861 174.580 176.519 -0.129 0.000 1.206 371 W CA -2.520 54.890 57.345 0.108 0.000 1.294 371 W CB -0.448 29.031 29.460 0.031 0.000 1.154 371 W HN -0.181 nan 8.180 nan 0.000 0.613 372 P HA 0.084 nan 4.420 nan 0.000 0.274 372 P C -0.921 176.082 177.300 -0.494 0.000 1.237 372 P CA -0.271 62.204 63.100 -1.041 0.000 0.793 372 P CB 0.872 31.585 31.700 -1.645 0.000 0.977 373 N N -0.595 117.906 118.700 -0.331 0.000 2.592 373 N HA 0.206 4.925 4.740 -0.036 0.000 0.292 373 N C 0.943 176.443 175.510 -0.018 0.000 1.260 373 N CA -1.019 51.972 53.050 -0.097 0.000 0.910 373 N CB -0.256 38.265 38.487 0.057 0.000 1.257 373 N HN 0.041 nan 8.380 nan 0.000 0.569 374 V N -0.149 119.738 119.914 -0.044 0.000 2.370 374 V HA -0.280 3.818 4.120 -0.036 0.000 0.252 374 V C 0.718 176.806 176.094 -0.010 0.000 1.068 374 V CA 2.297 64.537 62.300 -0.099 0.000 1.061 374 V CB -0.787 30.834 31.823 -0.336 0.000 0.656 374 V HN 0.640 nan 8.190 nan 0.000 0.455 375 D N 0.066 120.488 120.400 0.038 0.000 2.312 375 D HA 0.011 4.629 4.640 -0.036 0.000 0.211 375 D C 2.049 178.419 176.300 0.117 0.000 0.964 375 D CA 1.242 55.301 54.000 0.098 0.000 0.877 375 D CB -0.161 40.730 40.800 0.152 0.000 0.924 375 D HN 0.600 nan 8.370 nan 0.000 0.515 376 A N -0.297 122.586 122.820 0.104 0.000 2.119 376 A HA -0.152 4.147 4.320 -0.036 0.000 0.217 376 A C 1.826 179.529 177.584 0.197 0.000 1.153 376 A CA 1.066 53.182 52.037 0.133 0.000 0.692 376 A CB -0.266 18.715 19.000 -0.031 0.000 0.799 376 A HN 0.216 nan 8.150 nan 0.000 0.458 377 H N -0.892 118.240 119.070 0.105 0.000 2.885 377 H HA 0.084 4.618 4.556 -0.037 0.000 0.260 377 H C 2.265 177.574 175.328 -0.031 0.000 0.985 377 H CA 1.096 57.127 56.048 -0.029 0.000 1.210 377 H CB 0.420 29.957 29.762 -0.375 0.000 1.466 377 H HN 0.602 nan 8.280 nan 0.000 0.493 378 S N -0.684 115.096 115.700 0.132 0.000 2.355 378 S HA -0.069 4.379 4.470 -0.036 0.000 0.222 378 S C 2.381 176.995 174.600 0.023 0.000 1.031 378 S CA 1.067 59.322 58.200 0.092 0.000 0.993 378 S CB -0.878 62.384 63.200 0.103 0.000 0.859 378 S HN 0.350 nan 8.310 nan 0.000 0.453 379 G N 1.413 110.208 108.800 -0.009 0.000 2.442 379 G HA2 -0.127 3.811 3.960 -0.036 0.000 0.219 379 G HA3 -0.127 3.811 3.960 -0.036 0.000 0.219 379 G C 1.443 176.342 174.900 -0.003 0.000 1.141 379 G CA 0.977 45.978 45.100 -0.164 0.000 0.763 379 G HN 0.464 nan 8.290 nan 0.000 0.554 380 V N 1.093 121.069 119.914 0.103 0.000 2.392 380 V HA -0.158 3.940 4.120 -0.036 0.000 0.249 380 V C 2.926 179.107 176.094 0.145 0.000 1.059 380 V CA 1.500 63.888 62.300 0.146 0.000 1.051 380 V CB -0.377 31.536 31.823 0.150 0.000 0.658 380 V HN 0.384 nan 8.190 nan 0.000 0.455 381 L N -0.854 120.444 121.223 0.125 0.000 2.012 381 L HA -0.209 4.109 4.340 -0.036 0.000 0.210 381 L C 2.412 179.424 176.870 0.237 0.000 1.073 381 L CA 1.621 56.546 54.840 0.141 0.000 0.748 381 L CB -0.704 41.388 42.059 0.054 0.000 0.891 381 L HN 0.308 nan 8.230 nan 0.000 0.431 382 L N -0.594 120.687 121.223 0.098 0.000 2.027 382 L HA -0.206 4.113 4.340 -0.036 0.000 0.206 382 L C 2.838 179.836 176.870 0.212 0.000 1.074 382 L CA 1.110 56.015 54.840 0.108 0.000 0.745 382 L CB -0.807 41.096 42.059 -0.258 0.000 0.898 382 L HN 0.354 nan 8.230 nan 0.000 0.433 383 Q N 0.263 120.183 119.800 0.201 0.000 2.112 383 Q HA -0.305 4.013 4.340 -0.036 0.000 0.206 383 Q C 2.225 178.318 176.000 0.155 0.000 0.987 383 Q CA 2.173 58.104 55.803 0.212 0.000 0.858 383 Q CB -0.651 28.226 28.738 0.232 0.000 0.905 383 Q HN 0.561 nan 8.270 nan 0.000 0.420 384 Y N 0.437 120.734 120.300 -0.005 0.000 2.128 384 Y HA -0.265 4.263 4.550 -0.037 0.000 0.284 384 Y C 1.479 177.221 175.900 -0.263 0.000 1.154 384 Y CA 2.042 60.041 58.100 -0.168 0.000 1.149 384 Y CB -0.657 37.602 38.460 -0.334 0.000 0.976 384 Y HN 0.139 nan 8.280 nan 0.000 0.505 385 Y N 0.215 120.600 120.300 0.143 0.000 2.553 385 Y HA 0.192 4.720 4.550 -0.037 0.000 0.303 385 Y C 1.973 177.813 175.900 -0.099 0.000 1.194 385 Y CA 0.690 58.778 58.100 -0.021 0.000 1.305 385 Y CB -0.210 38.358 38.460 0.180 0.000 1.045 385 Y HN 0.365 nan 8.280 nan 0.000 0.514 386 G N -0.325 108.498 108.800 0.038 0.000 2.238 386 G HA2 -0.310 3.628 3.960 -0.036 0.000 0.217 386 G HA3 -0.310 3.628 3.960 -0.036 0.000 0.217 386 G C 0.556 175.548 174.900 0.153 0.000 0.996 386 G CA -0.017 45.128 45.100 0.076 0.000 0.632 386 G HN 0.288 nan 8.290 nan 0.000 0.503 387 M N 3.574 123.247 119.600 0.122 0.000 3.011 387 M HA 0.404 4.862 4.480 -0.036 0.000 0.292 387 M C 1.646 178.096 176.300 0.250 0.000 1.440 387 M CA 0.964 56.365 55.300 0.168 0.000 1.552 387 M CB -0.037 32.581 32.600 0.030 0.000 1.187 387 M HN 0.344 nan 8.290 nan 0.000 0.520 388 T N -1.039 113.601 114.554 0.144 0.000 3.122 388 T HA 0.148 4.477 4.350 -0.036 0.000 0.250 388 T C 0.235 174.898 174.700 -0.062 0.000 1.067 388 T CA -0.410 61.757 62.100 0.111 0.000 0.966 388 T CB -0.079 68.817 68.868 0.046 0.000 1.002 388 T HN 0.631 nan 8.240 nan 0.000 0.542 389 E N 3.043 123.128 120.200 -0.192 0.000 1.861 389 E HA 0.179 4.507 4.350 -0.036 0.000 0.263 389 E C 1.322 177.591 176.600 -0.551 0.000 1.137 389 E CA -0.395 55.731 56.400 -0.457 0.000 0.944 389 E CB 0.282 29.332 29.700 -1.084 0.000 1.092 389 E HN 0.686 nan 8.360 nan 0.000 0.420 390 M N 0.910 120.123 119.600 -0.644 0.000 2.144 390 M HA -0.196 4.262 4.480 -0.036 0.000 0.260 390 M C 0.981 176.951 176.300 -0.551 0.000 1.067 390 M CA 1.659 56.355 55.300 -1.006 0.000 1.095 390 M CB -0.821 31.547 32.600 -0.387 0.000 1.365 390 M HN 0.168 nan 8.290 nan 0.000 0.406 391 N N -0.657 117.904 118.700 -0.231 0.000 2.609 391 N HA -0.128 4.590 4.740 -0.036 0.000 0.190 391 N C 1.195 176.684 175.510 -0.034 0.000 1.157 391 N CA 0.667 53.674 53.050 -0.072 0.000 0.918 391 N CB -0.094 38.337 38.487 -0.093 0.000 0.978 391 N HN 0.442 nan 8.380 nan 0.000 0.448 392 Y N -0.301 119.924 120.300 -0.125 0.000 2.507 392 Y HA 0.039 4.571 4.550 -0.030 0.000 0.263 392 Y C 1.301 177.355 175.900 0.256 0.000 1.093 392 Y CA 0.177 58.343 58.100 0.110 0.000 1.285 392 Y CB 0.068 38.688 38.460 0.266 0.000 1.115 392 Y HN -0.016 nan 8.280 nan 0.000 0.533 393 Y N 0.398 120.778 120.300 0.133 0.000 2.193 393 Y HA -0.264 4.263 4.550 -0.038 0.000 0.285 393 Y C 2.516 178.448 175.900 0.052 0.000 1.166 393 Y CA 1.583 59.734 58.100 0.085 0.000 1.181 393 Y CB -1.609 36.938 38.460 0.146 0.000 0.976 393 Y HN 0.084 nan 8.280 nan 0.000 0.520 394 T N -0.650 114.053 114.554 0.248 0.000 2.962 394 T HA -0.096 4.232 4.350 -0.036 0.000 0.270 394 T C 2.242 176.991 174.700 0.081 0.000 1.088 394 T CA 1.059 63.277 62.100 0.198 0.000 1.127 394 T CB -0.593 68.370 68.868 0.158 0.000 0.883 394 T HN 0.140 nan 8.240 nan 0.000 0.493 395 V N 1.566 121.423 119.914 -0.095 0.000 2.343 395 V HA -0.120 3.979 4.120 -0.036 0.000 0.247 395 V C 2.455 178.511 176.094 -0.064 0.000 1.051 395 V CA 1.429 63.606 62.300 -0.205 0.000 1.036 395 V CB -0.641 30.795 31.823 -0.645 0.000 0.654 395 V HN 0.469 nan 8.190 nan 0.000 0.451 396 L N -1.382 119.796 121.223 -0.075 0.000 2.017 396 L HA -0.181 4.138 4.340 -0.036 0.000 0.208 396 L C 2.450 179.446 176.870 0.210 0.000 1.073 396 L CA 1.624 56.471 54.840 0.012 0.000 0.745 396 L CB -0.735 41.139 42.059 -0.308 0.000 0.894 396 L HN 0.300 nan 8.230 nan 0.000 0.432 397 F N 1.451 121.446 119.950 0.074 0.000 2.091 397 F HA -0.168 4.350 4.527 -0.016 0.000 0.299 397 F C 2.278 178.143 175.800 0.108 0.000 1.103 397 F CA 1.299 59.336 58.000 0.062 0.000 1.228 397 F CB -1.091 37.921 39.000 0.020 0.000 0.984 397 F HN 0.011 nan 8.300 nan 0.000 0.477 398 G N -0.117 108.842 108.800 0.264 0.000 2.476 398 G HA2 -0.249 3.689 3.960 -0.036 0.000 0.218 398 G HA3 -0.249 3.689 3.960 -0.036 0.000 0.218 398 G C 1.909 177.016 174.900 0.346 0.000 1.164 398 G CA 1.419 46.629 45.100 0.182 0.000 0.768 398 G HN 0.336 nan 8.290 nan 0.000 0.560 399 V N 0.674 120.743 119.914 0.258 0.000 2.343 399 V HA -0.180 3.919 4.120 -0.036 0.000 0.247 399 V C 3.045 179.312 176.094 0.289 0.000 1.051 399 V CA 2.269 64.683 62.300 0.190 0.000 1.036 399 V CB -0.290 31.515 31.823 -0.030 0.000 0.654 399 V HN 0.513 nan 8.190 nan 0.000 0.451 400 S N -0.105 115.806 115.700 0.351 0.000 2.355 400 S HA -0.234 4.214 4.470 -0.036 0.000 0.222 400 S C 2.201 177.030 174.600 0.382 0.000 1.031 400 S CA 1.608 60.047 58.200 0.398 0.000 0.993 400 S CB -0.304 63.143 63.200 0.412 0.000 0.859 400 S HN 0.440 nan 8.310 nan 0.000 0.453 401 R N 1.716 122.479 120.500 0.439 0.000 2.127 401 R HA 0.113 4.432 4.340 -0.036 0.000 0.238 401 R C 2.181 178.730 176.300 0.414 0.000 1.134 401 R CA 1.645 58.004 56.100 0.432 0.000 0.975 401 R CB -1.379 29.142 30.300 0.368 0.000 0.865 401 R HN 0.463 nan 8.270 nan 0.000 0.447 402 A N 0.523 123.578 122.820 0.392 0.000 1.948 402 A HA -0.174 4.125 4.320 -0.036 0.000 0.220 402 A C 2.202 179.824 177.584 0.062 0.000 1.177 402 A CA 1.733 53.815 52.037 0.075 0.000 0.636 402 A CB -0.658 18.091 19.000 -0.417 0.000 0.815 402 A HN 0.373 nan 8.150 nan 0.000 0.449 403 L N -1.138 120.163 121.223 0.129 0.000 2.042 403 L HA -0.156 4.163 4.340 -0.036 0.000 0.210 403 L C 2.770 179.818 176.870 0.296 0.000 1.076 403 L CA 1.362 56.330 54.840 0.214 0.000 0.749 403 L CB -0.856 41.343 42.059 0.234 0.000 0.893 403 L HN 0.496 nan 8.230 nan 0.000 0.432 404 G N -0.326 108.648 108.800 0.289 0.000 2.411 404 G HA2 -0.109 3.830 3.960 -0.036 0.000 0.213 404 G HA3 -0.109 3.830 3.960 -0.036 0.000 0.213 404 G C 1.652 176.744 174.900 0.320 0.000 1.166 404 G CA 0.740 46.025 45.100 0.309 0.000 0.802 404 G HN 0.289 nan 8.290 nan 0.000 0.533 405 V N -0.412 119.711 119.914 0.348 0.000 2.515 405 V HA 0.057 4.155 4.120 -0.036 0.000 0.250 405 V C 2.541 178.780 176.094 0.241 0.000 1.058 405 V CA 1.390 63.905 62.300 0.357 0.000 1.064 405 V CB -0.431 31.628 31.823 0.394 0.000 0.675 405 V HN 0.287 nan 8.190 nan 0.000 0.461 406 L N 0.410 121.739 121.223 0.177 0.000 2.179 406 L HA 0.151 4.469 4.340 -0.036 0.000 0.208 406 L C 3.007 179.956 176.870 0.131 0.000 1.096 406 L CA 1.151 56.052 54.840 0.102 0.000 0.779 406 L CB -0.808 41.243 42.059 -0.014 0.000 0.922 406 L HN 0.416 nan 8.230 nan 0.000 0.443 407 A N -0.043 122.877 122.820 0.167 0.000 1.902 407 A HA -0.274 4.024 4.320 -0.036 0.000 0.217 407 A C 2.217 179.858 177.584 0.095 0.000 1.181 407 A CA 1.885 53.961 52.037 0.064 0.000 0.623 407 A CB -0.455 18.501 19.000 -0.073 0.000 0.818 407 A HN 0.375 nan 8.150 nan 0.000 0.443 408 Q N -0.572 119.257 119.800 0.048 0.000 2.079 408 Q HA -0.106 4.212 4.340 -0.036 0.000 0.200 408 Q C 1.832 177.867 176.000 0.059 0.000 0.974 408 Q CA 1.637 57.419 55.803 -0.035 0.000 0.840 408 Q CB -0.614 27.875 28.738 -0.415 0.000 0.898 408 Q HN 0.457 nan 8.270 nan 0.000 0.430 409 L N 0.150 121.420 121.223 0.079 0.000 2.051 409 L HA -0.175 4.143 4.340 -0.036 0.000 0.214 409 L C 2.054 178.920 176.870 -0.007 0.000 1.076 409 L CA 1.789 56.662 54.840 0.056 0.000 0.758 409 L CB -0.588 41.499 42.059 0.045 0.000 0.890 409 L HN 0.412 nan 8.230 nan 0.000 0.433 410 I N -2.269 118.293 120.570 -0.014 0.000 2.226 410 I HA -0.335 3.813 4.170 -0.036 0.000 0.245 410 I C 2.178 178.174 176.117 -0.201 0.000 1.100 410 I CA 1.746 63.005 61.300 -0.068 0.000 1.374 410 I CB -0.462 37.497 38.000 -0.068 0.000 1.057 410 I HN 0.354 nan 8.210 nan 0.000 0.413 411 W N 0.871 122.087 121.300 -0.141 0.000 2.381 411 W HA -0.172 4.463 4.660 -0.041 0.000 0.301 411 W C 2.943 179.217 176.519 -0.408 0.000 1.205 411 W CA 1.214 58.404 57.345 -0.257 0.000 1.285 411 W CB -0.504 28.801 29.460 -0.258 0.000 1.133 411 W HN -0.036 nan 8.180 nan 0.000 0.521 412 S N 0.163 115.744 115.700 -0.197 0.000 2.359 412 S HA -0.270 4.179 4.470 -0.036 0.000 0.223 412 S C 1.738 176.144 174.600 -0.324 0.000 1.039 412 S CA 1.690 59.608 58.200 -0.470 0.000 1.042 412 S CB -0.408 62.753 63.200 -0.066 0.000 0.915 412 S HN 0.107 nan 8.310 nan 0.000 0.439 413 R N 1.369 121.806 120.500 -0.105 0.000 2.075 413 R HA 0.179 4.497 4.340 -0.036 0.000 0.232 413 R C 2.379 178.724 176.300 0.074 0.000 1.126 413 R CA 1.309 57.434 56.100 0.042 0.000 0.963 413 R CB -1.081 29.246 30.300 0.045 0.000 0.858 413 R HN 0.396 nan 8.270 nan 0.000 0.435 414 A N 0.214 123.015 122.820 -0.031 0.000 1.908 414 A HA -0.113 4.186 4.320 -0.036 0.000 0.218 414 A C 1.952 179.490 177.584 -0.077 0.000 1.181 414 A CA 1.337 53.294 52.037 -0.133 0.000 0.627 414 A CB -0.562 18.092 19.000 -0.576 0.000 0.818 414 A HN 0.285 nan 8.150 nan 0.000 0.445 415 L N -0.899 120.253 121.223 -0.120 0.000 2.599 415 L HA 0.165 4.483 4.340 -0.036 0.000 0.230 415 L C 1.553 178.442 176.870 0.032 0.000 1.141 415 L CA 0.400 55.193 54.840 -0.078 0.000 0.877 415 L CB -0.472 41.450 42.059 -0.230 0.000 1.009 415 L HN 0.573 nan 8.230 nan 0.000 0.447 416 G N 0.087 108.911 108.800 0.041 0.000 2.273 416 G HA2 -0.291 3.647 3.960 -0.036 0.000 0.280 416 G HA3 -0.291 3.647 3.960 -0.036 0.000 0.280 416 G C 0.047 175.111 174.900 0.273 0.000 1.047 416 G CA -0.415 44.776 45.100 0.153 0.000 0.869 416 G HN 0.087 nan 8.290 nan 0.000 0.502 417 F N 1.008 121.028 119.950 0.116 0.000 2.578 417 F HA 0.306 4.807 4.527 -0.043 0.000 0.376 417 F C -0.300 175.546 175.800 0.076 0.000 1.085 417 F CA -2.164 55.892 58.000 0.094 0.000 1.260 417 F CB -0.010 39.041 39.000 0.086 0.000 1.095 417 F HN 0.092 nan 8.300 nan 0.000 0.573 418 P HA 0.180 nan 4.420 nan 0.000 0.293 418 P C -0.564 176.806 177.300 0.116 0.000 1.304 418 P CA -0.687 62.509 63.100 0.161 0.000 0.767 418 P CB 0.919 32.690 31.700 0.117 0.000 1.247 419 L N 0.311 121.590 121.223 0.093 0.000 2.559 419 L HA -0.006 4.312 4.340 -0.036 0.000 0.274 419 L C 0.637 177.545 176.870 0.063 0.000 1.205 419 L CA 0.476 55.356 54.840 0.067 0.000 0.907 419 L CB -0.607 41.489 42.059 0.062 0.000 1.153 419 L HN 0.341 nan 8.230 nan 0.000 0.490 420 E N 5.719 125.957 120.200 0.063 0.000 2.217 420 E HA 0.157 4.486 4.350 -0.036 0.000 0.279 420 E C -0.628 176.015 176.600 0.072 0.000 1.068 420 E CA -0.411 56.042 56.400 0.089 0.000 0.882 420 E CB 0.332 30.122 29.700 0.150 0.000 1.039 420 E HN 0.407 nan 8.360 nan 0.000 0.418 421 R N 5.567 126.103 120.500 0.060 0.000 2.984 421 R HA 0.252 4.571 4.340 -0.036 0.000 0.252 421 R C -2.540 173.781 176.300 0.035 0.000 1.842 421 R CA -1.335 54.791 56.100 0.043 0.000 1.389 421 R CB 0.514 30.836 30.300 0.036 0.000 1.454 421 R HN 0.578 nan 8.270 nan 0.000 0.578 422 P HA 0.330 nan 4.420 nan 0.000 0.277 422 P C -0.702 176.604 177.300 0.011 0.000 1.271 422 P CA -0.622 62.492 63.100 0.024 0.000 0.795 422 P CB 0.985 32.703 31.700 0.029 0.000 1.101 423 K N 0.282 120.683 120.400 0.002 0.000 2.130 423 K HA 0.468 4.767 4.320 -0.036 0.000 0.268 423 K C -0.184 176.406 176.600 -0.016 0.000 0.983 423 K CA -0.404 55.880 56.287 -0.005 0.000 0.893 423 K CB 0.613 33.109 32.500 -0.006 0.000 1.066 423 K HN 0.615 nan 8.250 nan 0.000 0.450 424 S N 3.082 118.770 115.700 -0.021 0.000 2.704 424 S HA 0.807 5.255 4.470 -0.036 0.000 0.305 424 S C -0.559 174.016 174.600 -0.042 0.000 1.107 424 S CA -0.898 57.279 58.200 -0.037 0.000 0.993 424 S CB 1.209 64.388 63.200 -0.035 0.000 1.110 424 S HN 0.636 nan 8.310 nan 0.000 0.534 425 M N 1.695 121.257 119.600 -0.063 0.000 2.569 425 M HA 0.544 5.002 4.480 -0.036 0.000 0.279 425 M C -0.766 175.493 176.300 -0.068 0.000 1.253 425 M CA -0.170 55.095 55.300 -0.058 0.000 0.867 425 M CB 2.452 35.010 32.600 -0.071 0.000 1.727 425 M HN 1.033 nan 8.290 nan 0.000 0.467 426 S N 0.077 115.753 115.700 -0.040 0.000 2.713 426 S HA 0.468 4.916 4.470 -0.036 0.000 0.283 426 S C 0.537 175.130 174.600 -0.012 0.000 1.161 426 S CA -0.327 57.857 58.200 -0.027 0.000 0.999 426 S CB 1.279 64.476 63.200 -0.005 0.000 1.039 426 S HN 0.760 nan 8.310 nan 0.000 0.548 427 T N 1.202 115.775 114.554 0.031 0.000 2.720 427 T HA -0.116 4.212 4.350 -0.036 0.000 0.268 427 T C 1.199 175.943 174.700 0.075 0.000 1.037 427 T CA 1.701 63.864 62.100 0.106 0.000 1.144 427 T CB -0.606 68.365 68.868 0.172 0.000 0.864 427 T HN 0.646 nan 8.240 nan 0.000 0.444 428 D N 0.648 121.076 120.400 0.047 0.000 2.117 428 D HA -0.055 4.563 4.640 -0.036 0.000 0.197 428 D C 2.369 178.686 176.300 0.027 0.000 0.987 428 D CA 1.316 55.336 54.000 0.034 0.000 0.829 428 D CB -0.536 40.279 40.800 0.024 0.000 0.961 428 D HN 0.480 nan 8.370 nan 0.000 0.460 429 G N 0.857 109.668 108.800 0.018 0.000 2.402 429 G HA2 -0.183 3.756 3.960 -0.036 0.000 0.216 429 G HA3 -0.183 3.756 3.960 -0.036 0.000 0.216 429 G C 1.796 176.704 174.900 0.014 0.000 1.162 429 G CA 0.055 45.161 45.100 0.011 0.000 0.777 429 G HN 0.236 nan 8.290 nan 0.000 0.539 430 L N 0.216 121.450 121.223 0.018 0.000 2.027 430 L HA -0.039 4.279 4.340 -0.036 0.000 0.206 430 L C 2.914 179.812 176.870 0.046 0.000 1.074 430 L CA 1.017 55.875 54.840 0.029 0.000 0.745 430 L CB -0.318 41.768 42.059 0.045 0.000 0.898 430 L HN 0.262 nan 8.230 nan 0.000 0.433 431 I N 0.153 120.757 120.570 0.056 0.000 2.113 431 I HA -0.360 3.788 4.170 -0.036 0.000 0.242 431 I C 2.721 178.857 176.117 0.031 0.000 1.064 431 I CA 1.654 62.982 61.300 0.048 0.000 1.320 431 I CB -0.782 37.245 38.000 0.046 0.000 1.028 431 I HN 0.226 nan 8.210 nan 0.000 0.406 432 A N 0.423 123.258 122.820 0.025 0.000 2.019 432 A HA -0.038 4.261 4.320 -0.036 0.000 0.219 432 A C 1.405 178.998 177.584 0.015 0.000 1.164 432 A CA 0.732 52.780 52.037 0.018 0.000 0.644 432 A CB -0.628 18.381 19.000 0.014 0.000 0.805 432 A HN 0.289 nan 8.150 nan 0.000 0.449 433 L N 0.000 121.233 121.223 0.017 0.000 2.949 433 L HA 0.000 4.318 4.340 -0.036 0.000 0.249 433 L CA 0.000 54.848 54.840 0.013 0.000 0.813 433 L CB 0.000 42.067 42.059 0.013 0.000 0.961 433 L HN 0.000 nan 8.230 nan 0.000 0.502