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 5csc_1_B 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 0.000 177.599 177.584 0.026 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 S N -1.435 114.287 115.700 0.037 0.000 2.655 2 S HA 0.857 5.327 4.470 0.000 0.000 0.266 2 S C -0.387 174.242 174.600 0.049 0.000 1.149 2 S CA 1.014 59.232 58.200 0.030 0.000 0.818 2 S CB 0.639 63.849 63.200 0.017 0.000 1.130 2 S HN 2.836 nan 8.310 nan 0.000 0.476 3 S N -0.611 115.098 115.700 0.015 0.000 2.993 3 S HA 0.338 4.808 4.470 0.000 0.000 0.447 3 S C -0.829 173.732 174.600 -0.065 0.000 0.781 3 S CA -0.382 57.812 58.200 -0.010 0.000 1.310 3 S CB -1.223 61.944 63.200 -0.055 0.000 1.483 3 S HN 2.178 nan 8.310 nan 0.000 0.459 4 T N 1.074 115.558 114.554 -0.117 0.000 2.883 4 T HA 0.724 5.074 4.350 0.000 0.000 0.301 4 T C -1.194 173.312 174.700 -0.322 0.000 1.158 4 T CA -0.943 61.094 62.100 -0.105 0.000 1.007 4 T CB 1.480 70.373 68.868 0.041 0.000 1.186 4 T HN 0.812 nan 8.240 nan 0.000 0.499 5 N N 1.439 119.938 118.700 -0.334 0.000 3.040 5 N HA 0.392 5.132 4.740 0.000 0.000 0.305 5 N C 1.029 176.265 175.510 -0.456 0.000 1.611 5 N CA -0.534 52.144 53.050 -0.620 0.000 1.049 5 N CB 0.665 38.887 38.487 -0.442 0.000 1.342 5 N HN 0.590 nan 8.380 nan 0.000 0.497 6 L N -0.209 120.791 121.223 -0.371 0.000 2.813 6 L HA -0.534 3.806 4.340 0.000 0.000 0.202 6 L C 1.976 178.701 176.870 -0.241 0.000 1.590 6 L CA 2.174 56.815 54.840 -0.332 0.000 0.767 6 L CB -0.464 41.617 42.059 0.036 0.000 1.228 6 L HN 0.490 nan 8.230 nan 0.000 0.411 7 K N -1.268 118.999 120.400 -0.222 0.000 1.985 7 K HA -0.195 4.125 4.320 0.000 0.000 0.210 7 K C 1.696 178.212 176.600 -0.140 0.000 1.047 7 K CA 1.776 57.883 56.287 -0.300 0.000 0.932 7 K CB -0.291 31.984 32.500 -0.375 0.000 0.716 7 K HN 0.564 nan 8.250 nan 0.000 0.439 8 D N 0.095 120.404 120.400 -0.151 0.000 2.220 8 D HA -0.177 4.463 4.640 0.000 0.000 0.198 8 D C 1.720 177.946 176.300 -0.122 0.000 1.001 8 D CA 0.996 54.929 54.000 -0.112 0.000 0.875 8 D CB -0.079 40.646 40.800 -0.125 0.000 0.921 8 D HN 0.049 nan 8.370 nan 0.000 0.454 9 V N 0.288 120.089 119.914 -0.189 0.000 2.535 9 V HA -0.071 4.049 4.120 0.000 0.000 0.246 9 V C 2.456 178.406 176.094 -0.239 0.000 1.045 9 V CA 0.474 62.650 62.300 -0.207 0.000 1.058 9 V CB -0.029 31.628 31.823 -0.277 0.000 0.689 9 V HN 0.202 nan 8.190 nan 0.000 0.461 10 L N 0.268 121.310 121.223 -0.302 0.000 1.955 10 L HA -0.191 4.149 4.340 0.000 0.000 0.213 10 L C 2.722 179.281 176.870 -0.520 0.000 1.072 10 L CA 1.957 56.520 54.840 -0.462 0.000 0.755 10 L CB -0.729 41.011 42.059 -0.532 0.000 0.888 10 L HN 0.363 nan 8.230 nan 0.000 0.432 11 A N -0.511 122.100 122.820 -0.349 0.000 2.067 11 A HA -0.319 4.001 4.320 0.000 0.000 0.224 11 A C 2.135 179.649 177.584 -0.117 0.000 1.172 11 A CA 2.289 54.270 52.037 -0.094 0.000 0.662 11 A CB -0.684 18.412 19.000 0.160 0.000 0.814 11 A HN 0.610 nan 8.150 nan 0.000 0.468 12 A N -2.395 120.341 122.820 -0.140 0.000 2.140 12 A HA 0.462 4.782 4.320 0.000 0.000 0.209 12 A C 1.846 179.377 177.584 -0.088 0.000 1.181 12 A CA 0.749 52.733 52.037 -0.089 0.000 0.824 12 A CB -0.147 18.813 19.000 -0.067 0.000 0.879 12 A HN 0.405 nan 8.150 nan 0.000 0.480 13 L N 0.089 121.239 121.223 -0.121 0.000 2.209 13 L HA 0.101 4.441 4.340 0.000 0.000 0.207 13 L C 2.105 178.985 176.870 0.016 0.000 1.094 13 L CA 0.785 55.606 54.840 -0.031 0.000 0.790 13 L CB -0.226 41.835 42.059 0.002 0.000 0.932 13 L HN 0.388 nan 8.230 nan 0.000 0.447 14 I N 0.534 121.039 120.570 -0.108 0.000 2.064 14 I HA -0.305 3.865 4.170 0.000 0.000 0.234 14 I C -0.307 175.792 176.117 -0.030 0.000 1.019 14 I CA 1.732 62.950 61.300 -0.137 0.000 1.301 14 I CB -2.130 35.550 38.000 -0.534 0.000 1.017 14 I HN 0.211 nan 8.210 nan 0.000 0.392 15 P HA -0.212 nan 4.420 nan 0.000 0.217 15 P C 1.265 178.570 177.300 0.008 0.000 1.151 15 P CA 1.897 64.990 63.100 -0.011 0.000 0.849 15 P CB -0.159 31.535 31.700 -0.011 0.000 0.787 16 K N -0.392 120.012 120.400 0.006 0.000 2.057 16 K HA -0.160 4.160 4.320 0.000 0.000 0.206 16 K C 2.217 178.826 176.600 0.015 0.000 1.050 16 K CA 1.241 57.532 56.287 0.007 0.000 0.935 16 K CB -0.467 32.032 32.500 -0.003 0.000 0.715 16 K HN 0.053 nan 8.250 nan 0.000 0.439 17 E N 1.381 121.601 120.200 0.033 0.000 2.077 17 E HA -0.217 4.133 4.350 0.000 0.000 0.193 17 E C 2.015 178.646 176.600 0.051 0.000 0.989 17 E CA 1.355 57.775 56.400 0.034 0.000 0.800 17 E CB 0.052 29.802 29.700 0.084 0.000 0.746 17 E HN 0.337 nan 8.360 nan 0.000 0.452 18 Q N -1.156 118.685 119.800 0.068 0.000 2.432 18 Q HA 0.052 4.392 4.340 0.000 0.000 0.205 18 Q C 1.513 177.552 176.000 0.066 0.000 0.945 18 Q CA 0.836 56.683 55.803 0.073 0.000 0.924 18 Q CB 0.157 28.928 28.738 0.054 0.000 1.016 18 Q HN 0.277 nan 8.270 nan 0.000 0.503 19 A N 0.877 123.728 122.820 0.051 0.000 1.956 19 A HA -0.006 4.314 4.320 0.000 0.000 0.212 19 A C 2.085 179.705 177.584 0.061 0.000 1.188 19 A CA 0.444 52.510 52.037 0.049 0.000 0.675 19 A CB -0.348 18.671 19.000 0.032 0.000 0.845 19 A HN 0.327 nan 8.150 nan 0.000 0.455 20 R N 0.338 120.868 120.500 0.051 0.000 2.097 20 R HA -0.156 4.184 4.340 0.000 0.000 0.236 20 R C 1.875 178.241 176.300 0.110 0.000 1.135 20 R CA 2.269 58.399 56.100 0.051 0.000 0.934 20 R CB -0.498 29.803 30.300 0.003 0.000 0.846 20 R HN 0.525 nan 8.270 nan 0.000 0.431 21 I N 1.574 122.222 120.570 0.130 0.000 2.226 21 I HA -0.292 3.878 4.170 0.000 0.000 0.245 21 I C 2.391 178.637 176.117 0.214 0.000 1.100 21 I CA 1.799 63.233 61.300 0.223 0.000 1.374 21 I CB -0.443 37.680 38.000 0.205 0.000 1.057 21 I HN 0.308 nan 8.210 nan 0.000 0.413 22 K N 0.904 121.389 120.400 0.142 0.000 2.209 22 K HA -0.115 4.205 4.320 0.000 0.000 0.204 22 K C 1.614 178.270 176.600 0.093 0.000 1.048 22 K CA 1.862 58.212 56.287 0.105 0.000 0.940 22 K CB -0.599 31.948 32.500 0.079 0.000 0.729 22 K HN 0.251 nan 8.250 nan 0.000 0.451 23 T N 0.207 114.834 114.554 0.122 0.000 2.939 23 T HA 0.005 4.355 4.350 0.000 0.000 0.254 23 T C 1.400 176.212 174.700 0.186 0.000 1.041 23 T CA 0.605 62.772 62.100 0.112 0.000 1.142 23 T CB -0.387 68.536 68.868 0.093 0.000 0.874 23 T HN 0.345 nan 8.240 nan 0.000 0.452 24 F N 3.046 123.041 119.950 0.074 0.000 2.134 24 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 24 F C 2.391 178.261 175.800 0.117 0.000 1.097 24 F CA 0.921 59.006 58.000 0.142 0.000 1.264 24 F CB -0.021 39.045 39.000 0.109 0.000 1.001 24 F HN -0.092 nan 8.300 nan 0.000 0.479 25 R N 0.348 120.819 120.500 -0.048 0.000 2.241 25 R HA -0.158 4.182 4.340 0.000 0.000 0.224 25 R C 2.027 178.238 176.300 -0.148 0.000 1.101 25 R CA 0.892 56.874 56.100 -0.197 0.000 0.995 25 R CB -0.785 29.472 30.300 -0.072 0.000 0.870 25 R HN 0.536 nan 8.270 nan 0.000 0.463 26 Q N 0.939 120.699 119.800 -0.068 0.000 1.985 26 Q HA -0.239 4.101 4.340 0.000 0.000 0.207 26 Q C 2.186 178.122 176.000 -0.107 0.000 0.996 26 Q CA 2.271 58.042 55.803 -0.053 0.000 0.851 26 Q CB 0.145 28.879 28.738 -0.007 0.000 0.921 26 Q HN 0.476 nan 8.270 nan 0.000 0.418 27 Q N -1.242 118.452 119.800 -0.176 0.000 2.627 27 Q HA -0.063 4.277 4.340 0.000 0.000 0.201 27 Q C 1.607 177.440 176.000 -0.279 0.000 0.912 27 Q CA 0.323 55.967 55.803 -0.265 0.000 0.877 27 Q CB -0.289 28.270 28.738 -0.298 0.000 1.125 27 Q HN 0.626 nan 8.270 nan 0.000 0.637 28 H N -0.155 118.863 119.070 -0.086 0.000 2.567 28 H HA 0.143 4.699 4.556 0.000 0.000 0.276 28 H C 1.733 176.870 175.328 -0.319 0.000 1.016 28 H CA 0.341 56.317 56.048 -0.121 0.000 1.186 28 H CB -0.211 29.580 29.762 0.049 0.000 1.351 28 H HN 0.527 nan 8.280 nan 0.000 0.605 29 G N 1.413 110.019 108.800 -0.324 0.000 2.517 29 G HA2 -0.251 3.709 3.960 0.000 0.000 0.222 29 G HA3 -0.251 3.709 3.960 0.000 0.000 0.222 29 G C 1.622 176.420 174.900 -0.170 0.000 1.109 29 G CA 0.753 45.656 45.100 -0.328 0.000 0.746 29 G HN 0.546 nan 8.290 nan 0.000 0.576 30 G N -0.602 108.133 108.800 -0.108 0.000 3.605 30 G HA2 0.352 4.312 3.960 0.000 0.000 0.277 30 G HA3 0.352 4.312 3.960 0.000 0.000 0.277 30 G C 0.211 175.089 174.900 -0.037 0.000 1.093 30 G CA -0.087 44.976 45.100 -0.062 0.000 0.821 30 G HN 0.217 nan 8.290 nan 0.000 0.532 31 T N 2.046 116.579 114.554 -0.036 0.000 2.737 31 T HA 0.488 4.838 4.350 0.000 0.000 0.296 31 T C 0.659 175.358 174.700 -0.001 0.000 0.922 31 T CA -0.128 61.973 62.100 0.001 0.000 1.079 31 T CB 1.331 70.231 68.868 0.053 0.000 0.892 31 T HN 0.331 nan 8.240 nan 0.000 0.514 32 A N 3.897 126.719 122.820 0.002 0.000 2.476 32 A HA 0.344 4.664 4.320 0.000 0.000 0.275 32 A C 1.136 178.723 177.584 0.006 0.000 1.133 32 A CA -0.371 51.667 52.037 0.001 0.000 0.797 32 A CB -0.310 18.689 19.000 -0.000 0.000 1.081 32 A HN 0.826 nan 8.150 nan 0.000 0.510 33 L N 1.937 123.162 121.223 0.004 0.000 2.642 33 L HA 0.632 4.972 4.340 0.000 0.000 0.233 33 L C 0.556 177.426 176.870 -0.000 0.000 1.077 33 L CA 0.880 55.723 54.840 0.006 0.000 0.879 33 L CB -0.485 41.583 42.059 0.015 0.000 1.151 33 L HN 0.767 nan 8.230 nan 0.000 0.495 34 G N -0.360 108.438 108.800 -0.003 0.000 2.601 34 G HA2 0.547 4.507 3.960 0.000 0.000 0.291 34 G HA3 0.547 4.507 3.960 0.000 0.000 0.291 34 G C -1.926 172.972 174.900 -0.005 0.000 1.456 34 G CA -0.653 44.444 45.100 -0.005 0.000 0.804 34 G HN 0.144 nan 8.290 nan 0.000 0.499 35 Q N -0.440 119.357 119.800 -0.004 0.000 2.345 35 Q HA 0.577 4.917 4.340 0.000 0.000 0.268 35 Q C -0.595 175.403 176.000 -0.003 0.000 1.054 35 Q CA -0.820 54.981 55.803 -0.003 0.000 0.835 35 Q CB 2.900 31.638 28.738 -0.001 0.000 1.339 35 Q HN 0.514 nan 8.270 nan 0.000 0.447 36 I N 1.496 122.064 120.570 -0.004 0.000 2.352 36 I HA 0.195 4.365 4.170 0.000 0.000 0.290 36 I C 0.051 176.167 176.117 -0.001 0.000 1.036 36 I CA -0.212 61.085 61.300 -0.005 0.000 1.336 36 I CB 0.930 38.923 38.000 -0.011 0.000 1.407 36 I HN 0.461 nan 8.210 nan 0.000 0.497 37 T N 4.689 119.245 114.554 0.003 0.000 2.918 37 T HA 0.173 4.523 4.350 0.000 0.000 0.283 37 T C 1.239 175.950 174.700 0.018 0.000 1.001 37 T CA -0.674 61.434 62.100 0.014 0.000 1.041 37 T CB 2.376 71.256 68.868 0.021 0.000 1.028 37 T HN 0.342 nan 8.240 nan 0.000 0.511 38 V N 0.971 120.908 119.914 0.038 0.000 2.719 38 V HA -0.077 4.043 4.120 0.000 0.000 0.252 38 V C 2.007 178.184 176.094 0.138 0.000 1.065 38 V CA 1.539 63.875 62.300 0.059 0.000 1.086 38 V CB -0.409 31.470 31.823 0.094 0.000 0.700 38 V HN 0.792 nan 8.190 nan 0.000 0.467 39 D N 0.294 120.769 120.400 0.126 0.000 2.144 39 D HA -0.149 4.491 4.640 0.000 0.000 0.200 39 D C 2.194 178.563 176.300 0.115 0.000 0.978 39 D CA 1.390 55.478 54.000 0.148 0.000 0.833 39 D CB -0.174 40.676 40.800 0.083 0.000 0.961 39 D HN 0.488 nan 8.370 nan 0.000 0.470 40 M N -0.941 118.693 119.600 0.055 0.000 2.296 40 M HA -0.020 4.460 4.480 0.000 0.000 0.265 40 M C 2.233 178.541 176.300 0.013 0.000 1.064 40 M CA 0.842 56.160 55.300 0.031 0.000 1.109 40 M CB -0.168 32.441 32.600 0.015 0.000 1.396 40 M HN -0.225 nan 8.290 nan 0.000 0.430 41 S N 0.133 115.816 115.700 -0.028 0.000 2.338 41 S HA -0.089 4.381 4.470 0.000 0.000 0.218 41 S C 1.659 176.203 174.600 -0.093 0.000 1.032 41 S CA 1.147 59.283 58.200 -0.106 0.000 0.999 41 S CB -0.422 62.641 63.200 -0.227 0.000 0.905 41 S HN 0.460 nan 8.310 nan 0.000 0.439 42 Y N 1.326 121.630 120.300 0.006 0.000 2.736 42 Y HA 0.060 4.610 4.550 0.001 0.000 0.298 42 Y C 1.896 177.798 175.900 0.004 0.000 1.156 42 Y CA 0.422 58.525 58.100 0.005 0.000 1.384 42 Y CB -0.522 37.940 38.460 0.003 0.000 0.976 42 Y HN 0.301 nan 8.280 nan 0.000 0.556 43 G N -1.429 107.446 108.800 0.126 0.000 3.936 43 G HA2 0.388 4.348 3.960 0.000 0.000 0.296 43 G HA3 0.388 4.348 3.960 0.000 0.000 0.296 43 G C 0.985 175.913 174.900 0.048 0.000 1.121 43 G CA -0.113 45.035 45.100 0.081 0.000 0.899 43 G HN 0.396 nan 8.290 nan 0.000 0.542 44 G N 0.734 109.560 108.800 0.043 0.000 2.305 44 G HA2 -0.306 3.654 3.960 0.000 0.000 0.287 44 G HA3 -0.306 3.654 3.960 0.000 0.000 0.287 44 G C 0.898 175.816 174.900 0.029 0.000 1.036 44 G CA 0.550 45.670 45.100 0.033 0.000 0.887 44 G HN 1.019 nan 8.290 nan 0.000 0.505 45 M N -2.725 116.887 119.600 0.021 0.000 2.899 45 M HA -0.236 4.244 4.480 0.000 0.000 0.195 45 M C 1.139 177.443 176.300 0.007 0.000 0.603 45 M CA 1.516 56.824 55.300 0.012 0.000 0.712 45 M CB -0.890 31.724 32.600 0.022 0.000 2.569 45 M HN 1.118 nan 8.290 nan 0.000 0.406 46 R N 1.404 121.912 120.500 0.013 0.000 2.870 46 R HA 0.114 4.454 4.340 0.000 0.000 0.283 46 R C 0.975 177.277 176.300 0.004 0.000 0.805 46 R CA 1.429 57.535 56.100 0.011 0.000 1.110 46 R CB -0.621 29.687 30.300 0.013 0.000 0.900 46 R HN 0.665 nan 8.270 nan 0.000 0.406 47 G N 3.762 112.561 108.800 -0.001 0.000 2.379 47 G HA2 -0.322 3.638 3.960 0.000 0.000 0.297 47 G HA3 -0.322 3.638 3.960 0.000 0.000 0.297 47 G C -0.069 174.825 174.900 -0.011 0.000 1.004 47 G CA 0.746 45.843 45.100 -0.005 0.000 0.921 47 G HN 0.647 nan 8.290 nan 0.000 0.511 48 M N -0.562 119.028 119.600 -0.017 0.000 2.167 48 M HA 0.320 4.800 4.480 0.000 0.000 0.333 48 M C 0.313 176.591 176.300 -0.037 0.000 1.030 48 M CA -0.693 54.594 55.300 -0.022 0.000 0.963 48 M CB 1.666 34.255 32.600 -0.018 0.000 1.589 48 M HN 0.024 nan 8.290 nan 0.000 0.431 49 K N 1.619 121.998 120.400 -0.035 0.000 2.395 49 K HA 0.146 4.466 4.320 0.000 0.000 0.283 49 K C 0.927 177.496 176.600 -0.052 0.000 1.068 49 K CA 0.231 56.491 56.287 -0.045 0.000 1.039 49 K CB 0.284 32.765 32.500 -0.031 0.000 0.924 49 K HN 0.902 nan 8.250 nan 0.000 0.468 50 G N 2.491 111.242 108.800 -0.081 0.000 3.146 50 G HA2 0.074 4.034 3.960 0.000 0.000 0.238 50 G HA3 0.074 4.034 3.960 0.000 0.000 0.238 50 G C 0.579 175.406 174.900 -0.122 0.000 1.022 50 G CA -0.160 44.886 45.100 -0.090 0.000 0.880 50 G HN 0.372 nan 8.290 nan 0.000 0.533 51 L N 0.044 121.187 121.223 -0.133 0.000 2.080 51 L HA 0.375 4.715 4.340 0.000 0.000 0.209 51 L C 1.326 178.114 176.870 -0.137 0.000 1.178 51 L CA 0.267 55.014 54.840 -0.155 0.000 1.430 51 L CB -0.358 41.556 42.059 -0.241 0.000 1.236 51 L HN -0.037 nan 8.230 nan 0.000 0.736 52 V N -1.056 118.804 119.914 -0.091 0.000 6.753 52 V HA -0.250 3.870 4.120 0.000 0.000 0.356 52 V C -1.232 174.845 176.094 -0.029 0.000 0.419 52 V CA 0.062 62.303 62.300 -0.098 0.000 0.743 52 V CB -2.469 29.210 31.823 -0.239 0.000 0.383 52 V HN 0.473 nan 8.190 nan 0.000 0.999 53 Y N 1.201 121.424 120.300 -0.128 0.000 2.338 53 Y HA 0.536 5.087 4.550 0.000 0.000 0.328 53 Y C 1.179 177.055 175.900 -0.040 0.000 0.965 53 Y CA -0.481 57.569 58.100 -0.083 0.000 1.208 53 Y CB 1.535 39.912 38.460 -0.140 0.000 1.132 53 Y HN 0.415 nan 8.280 nan 0.000 0.469 54 E N 1.473 121.607 120.200 -0.110 0.000 2.385 54 E HA -0.065 4.285 4.350 0.000 0.000 0.194 54 E C 1.463 177.993 176.600 -0.117 0.000 1.013 54 E CA 1.078 57.406 56.400 -0.121 0.000 0.866 54 E CB 0.411 29.987 29.700 -0.206 0.000 0.832 54 E HN 0.845 nan 8.360 nan 0.000 0.500 55 T N -0.905 113.584 114.554 -0.109 0.000 2.951 55 T HA -0.023 4.327 4.350 0.000 0.000 0.268 55 T C 1.048 175.853 174.700 0.174 0.000 1.073 55 T CA 0.334 62.444 62.100 0.016 0.000 1.134 55 T CB 0.051 68.926 68.868 0.011 0.000 0.884 55 T HN 0.006 nan 8.240 nan 0.000 0.479 56 S N -0.392 115.447 115.700 0.231 0.000 2.550 56 S HA 0.688 5.159 4.470 0.000 0.000 0.270 56 S C -1.400 173.217 174.600 0.028 0.000 1.145 56 S CA -1.036 57.255 58.200 0.152 0.000 0.852 56 S CB 2.346 65.679 63.200 0.222 0.000 1.119 56 S HN 0.172 nan 8.310 nan 0.000 0.465 57 V N 1.611 121.480 119.914 -0.074 0.000 2.760 57 V HA 0.525 4.645 4.120 0.000 0.000 0.309 57 V C -0.673 175.302 176.094 -0.198 0.000 1.077 57 V CA -0.773 61.453 62.300 -0.122 0.000 0.910 57 V CB 1.839 33.603 31.823 -0.099 0.000 1.008 57 V HN 0.939 nan 8.190 nan 0.000 0.424 58 L N 3.254 124.340 121.223 -0.227 0.000 2.331 58 L HA 0.506 4.846 4.340 0.000 0.000 0.278 58 L C -0.212 176.556 176.870 -0.170 0.000 1.106 58 L CA 0.159 54.852 54.840 -0.244 0.000 0.824 58 L CB 0.822 42.728 42.059 -0.254 0.000 1.142 58 L HN 0.756 nan 8.230 nan 0.000 0.443 59 D N 6.799 127.102 120.400 -0.162 0.000 2.427 59 D HA 0.263 4.903 4.640 0.000 0.000 0.226 59 D C -1.871 174.356 176.300 -0.122 0.000 1.076 59 D CA -1.933 51.990 54.000 -0.129 0.000 0.849 59 D CB 1.958 42.683 40.800 -0.124 0.000 1.052 59 D HN 0.315 nan 8.370 nan 0.000 0.515 60 P HA -0.081 nan 4.420 nan 0.000 0.227 60 P C -0.052 177.206 177.300 -0.070 0.000 1.145 60 P CA 0.928 63.974 63.100 -0.090 0.000 0.769 60 P CB 0.474 32.137 31.700 -0.062 0.000 0.769 61 D N -1.965 118.391 120.400 -0.072 0.000 2.500 61 D HA 0.040 4.680 4.640 0.000 0.000 0.217 61 D C 1.183 177.439 176.300 -0.074 0.000 1.159 61 D CA 0.230 54.191 54.000 -0.065 0.000 0.828 61 D CB 0.281 41.047 40.800 -0.057 0.000 1.039 61 D HN 0.023 nan 8.370 nan 0.000 0.512 62 E N 0.185 120.334 120.200 -0.085 0.000 2.702 62 E HA 0.338 4.688 4.350 0.000 0.000 0.225 62 E C 0.815 177.359 176.600 -0.093 0.000 0.942 62 E CA 0.208 56.559 56.400 -0.082 0.000 1.210 62 E CB 0.806 30.456 29.700 -0.083 0.000 1.143 62 E HN 0.144 nan 8.360 nan 0.000 0.544 63 G N 1.151 109.887 108.800 -0.105 0.000 2.593 63 G HA2 -0.335 3.625 3.960 0.000 0.000 0.237 63 G HA3 -0.335 3.625 3.960 0.000 0.000 0.237 63 G C 0.019 174.818 174.900 -0.168 0.000 1.312 63 G CA -0.210 44.820 45.100 -0.116 0.000 0.896 63 G HN 0.277 nan 8.290 nan 0.000 0.574 64 I N -0.069 120.380 120.570 -0.202 0.000 2.823 64 I HA 0.733 4.903 4.170 0.000 0.000 0.290 64 I C 0.484 176.358 176.117 -0.405 0.000 1.091 64 I CA -0.453 60.648 61.300 -0.332 0.000 1.365 64 I CB 0.975 38.732 38.000 -0.405 0.000 1.427 64 I HN 0.647 nan 8.210 nan 0.000 0.583 65 R N 4.808 125.067 120.500 -0.402 0.000 2.500 65 R HA 0.332 4.672 4.340 0.000 0.000 0.299 65 R C -0.840 175.354 176.300 -0.177 0.000 1.038 65 R CA -0.347 55.580 56.100 -0.287 0.000 0.903 65 R CB 0.680 30.886 30.300 -0.157 0.000 1.177 65 R HN 0.475 nan 8.270 nan 0.000 0.455 66 F N 2.687 122.687 119.950 0.083 0.000 2.707 66 F HA 0.247 4.774 4.527 0.000 0.000 0.299 66 F C 1.551 177.430 175.800 0.132 0.000 1.259 66 F CA 0.350 58.410 58.000 0.099 0.000 1.437 66 F CB -0.396 38.669 39.000 0.109 0.000 1.071 66 F HN 0.477 nan 8.300 nan 0.000 0.518 67 R N -1.831 118.789 120.500 0.201 0.000 4.960 67 R HA 0.029 4.369 4.340 0.000 0.000 0.082 67 R C 1.410 177.672 176.300 -0.063 0.000 0.548 67 R CA 0.582 56.727 56.100 0.074 0.000 1.138 67 R CB -0.855 29.525 30.300 0.133 0.000 0.806 67 R HN 0.105 nan 8.270 nan 0.000 0.384 68 G N 0.471 109.151 108.800 -0.200 0.000 2.748 68 G HA2 0.177 4.137 3.960 0.000 0.000 0.204 68 G HA3 0.177 4.137 3.960 0.000 0.000 0.204 68 G C -0.108 174.699 174.900 -0.153 0.000 1.095 68 G CA -0.183 44.776 45.100 -0.235 0.000 0.775 68 G HN 0.072 nan 8.290 nan 0.000 0.531 69 F N 3.346 123.291 119.950 -0.008 0.000 2.495 69 F HA 0.255 4.782 4.527 -0.000 0.000 0.370 69 F C 1.462 177.254 175.800 -0.013 0.000 1.117 69 F CA -0.810 57.203 58.000 0.020 0.000 1.060 69 F CB -0.079 38.971 39.000 0.084 0.000 1.065 69 F HN 0.036 nan 8.300 nan 0.000 0.571 70 S N 2.946 118.722 115.700 0.126 0.000 2.614 70 S HA 0.246 4.716 4.470 0.000 0.000 0.265 70 S C 1.418 176.032 174.600 0.024 0.000 1.303 70 S CA -0.757 57.440 58.200 -0.006 0.000 1.000 70 S CB 0.778 63.969 63.200 -0.014 0.000 0.935 70 S HN 0.486 nan 8.310 nan 0.000 0.551 71 I N 2.190 122.730 120.570 -0.051 0.000 2.145 71 I HA -0.082 4.088 4.170 0.000 0.000 0.244 71 I C -0.841 175.313 176.117 0.063 0.000 1.075 71 I CA 1.527 62.839 61.300 0.019 0.000 1.332 71 I CB -0.944 37.048 38.000 -0.013 0.000 1.033 71 I HN 0.642 nan 8.210 nan 0.000 0.410 72 P HA -0.129 nan 4.420 nan 0.000 0.221 72 P C 0.959 178.297 177.300 0.062 0.000 1.150 72 P CA 1.370 64.498 63.100 0.046 0.000 0.800 72 P CB -0.105 31.612 31.700 0.029 0.000 0.787 73 E N -1.356 118.897 120.200 0.088 0.000 2.276 73 E HA -0.011 4.339 4.350 0.000 0.000 0.193 73 E C 1.839 178.493 176.600 0.091 0.000 0.983 73 E CA 0.350 56.815 56.400 0.108 0.000 0.861 73 E CB -1.053 28.753 29.700 0.176 0.000 0.817 73 E HN 0.107 nan 8.360 nan 0.000 0.485 74 C N 1.476 120.838 119.300 0.103 0.000 2.413 74 C HA -0.123 4.337 4.460 0.000 0.000 0.276 74 C C 2.679 177.693 174.990 0.039 0.000 1.236 74 C CA 0.708 59.761 59.018 0.058 0.000 1.735 74 C CB -0.605 27.238 27.740 0.172 0.000 2.031 74 C HN 0.473 nan 8.230 nan 0.000 0.474 75 Q N 1.232 121.071 119.800 0.064 0.000 2.156 75 Q HA -0.237 4.103 4.340 0.000 0.000 0.211 75 Q C 2.247 178.269 176.000 0.037 0.000 0.995 75 Q CA 2.032 57.868 55.803 0.054 0.000 0.877 75 Q CB -0.220 28.553 28.738 0.057 0.000 0.920 75 Q HN 0.762 nan 8.270 nan 0.000 0.416 76 K N -1.371 119.048 120.400 0.031 0.000 2.186 76 K HA 0.040 4.360 4.320 0.000 0.000 0.202 76 K C 2.439 179.042 176.600 0.005 0.000 1.052 76 K CA 1.101 57.402 56.287 0.023 0.000 0.965 76 K CB -0.694 31.823 32.500 0.030 0.000 0.746 76 K HN 0.156 nan 8.250 nan 0.000 0.457 77 L N 2.046 123.262 121.223 -0.012 0.000 2.062 77 L HA 0.238 4.578 4.340 0.000 0.000 0.202 77 L C 1.546 178.381 176.870 -0.058 0.000 1.079 77 L CA 0.604 55.418 54.840 -0.044 0.000 0.755 77 L CB -1.504 40.502 42.059 -0.087 0.000 0.913 77 L HN 0.096 nan 8.230 nan 0.000 0.445 78 L N 2.233 123.415 121.223 -0.069 0.000 2.737 78 L HA 0.114 4.454 4.340 0.000 0.000 0.279 78 L C -1.825 175.020 176.870 -0.041 0.000 1.200 78 L CA -1.426 53.377 54.840 -0.061 0.000 0.952 78 L CB -0.732 41.301 42.059 -0.043 0.000 1.240 78 L HN 0.257 nan 8.230 nan 0.000 0.486 79 P HA -0.095 nan 4.420 nan 0.000 0.257 79 P C -0.453 176.830 177.300 -0.028 0.000 1.153 79 P CA 0.490 63.560 63.100 -0.051 0.000 0.762 79 P CB 0.346 31.997 31.700 -0.081 0.000 0.743 80 K N 2.192 122.583 120.400 -0.014 0.000 2.185 80 K HA 0.338 4.658 4.320 0.000 0.000 0.271 80 K C 1.831 178.431 176.600 0.001 0.000 1.013 80 K CA 0.064 56.352 56.287 0.000 0.000 0.943 80 K CB 0.015 32.522 32.500 0.010 0.000 0.998 80 K HN 0.445 nan 8.250 nan 0.000 0.468 81 G N 1.860 110.664 108.800 0.007 0.000 2.726 81 G HA2 -0.052 3.908 3.960 0.000 0.000 0.207 81 G HA3 -0.052 3.908 3.960 0.000 0.000 0.207 81 G C 0.737 175.640 174.900 0.005 0.000 1.157 81 G CA 0.614 45.718 45.100 0.006 0.000 0.787 81 G HN 0.942 nan 8.290 nan 0.000 0.539 85 G N -0.840 107.986 108.800 0.043 0.000 3.079 85 G HA2 0.335 4.295 3.960 0.000 0.000 0.157 85 G HA3 0.335 4.295 3.960 0.000 0.000 0.157 85 G C -0.411 174.529 174.900 0.068 0.000 1.447 85 G CA 0.341 45.476 45.100 0.059 0.000 0.753 85 G HN 0.420 nan 8.290 nan 0.000 0.989 86 E N 3.027 123.267 120.200 0.067 0.000 2.089 86 E HA 0.418 4.768 4.350 0.000 0.000 0.284 86 E C -1.992 174.629 176.600 0.034 0.000 1.023 86 E CA -2.332 54.103 56.400 0.058 0.000 0.819 86 E CB 1.621 31.353 29.700 0.053 0.000 1.076 86 E HN 0.186 nan 8.360 nan 0.000 0.396 87 P HA -0.137 nan 4.420 nan 0.000 0.272 87 P C -0.637 176.690 177.300 0.045 0.000 1.225 87 P CA -0.225 62.894 63.100 0.032 0.000 0.800 87 P CB 0.649 32.370 31.700 0.034 0.000 0.894 88 L N 2.957 124.210 121.223 0.050 0.000 2.275 88 L HA 0.305 4.645 4.340 0.000 0.000 0.288 88 L C -1.188 175.761 176.870 0.131 0.000 1.046 88 L CA -1.943 52.952 54.840 0.091 0.000 0.805 88 L CB 0.681 42.775 42.059 0.058 0.000 1.193 88 L HN 0.294 nan 8.230 nan 0.000 0.426 89 P HA -0.166 nan 4.420 nan 0.000 0.224 89 P C 0.881 178.295 177.300 0.189 0.000 1.142 89 P CA 0.856 64.083 63.100 0.212 0.000 0.778 89 P CB 0.561 32.480 31.700 0.366 0.000 0.764 90 E N 0.457 120.754 120.200 0.162 0.000 2.007 90 E HA -0.125 4.225 4.350 0.000 0.000 0.203 90 E C 2.263 178.913 176.600 0.082 0.000 1.020 90 E CA 1.954 58.369 56.400 0.025 0.000 0.845 90 E CB -1.426 28.211 29.700 -0.106 0.000 0.779 90 E HN 0.219 nan 8.360 nan 0.000 0.466 91 G N -0.346 108.462 108.800 0.012 0.000 2.990 91 G HA2 -0.051 3.909 3.960 0.000 0.000 0.206 91 G HA3 -0.051 3.909 3.960 0.000 0.000 0.206 91 G C 1.149 176.089 174.900 0.068 0.000 1.169 91 G CA 0.173 45.280 45.100 0.011 0.000 0.819 91 G HN 0.141 nan 8.290 nan 0.000 0.517 92 L N -1.450 119.816 121.223 0.072 0.000 2.470 92 L HA 0.441 4.781 4.340 0.000 0.000 0.219 92 L C 2.100 178.978 176.870 0.013 0.000 1.071 92 L CA 0.390 55.224 54.840 -0.011 0.000 0.850 92 L CB -0.120 41.908 42.059 -0.052 0.000 1.040 92 L HN 0.128 nan 8.230 nan 0.000 0.475 93 F N -0.633 119.329 119.950 0.020 0.000 2.118 93 F HA -0.139 4.388 4.527 -0.000 0.000 0.293 93 F C 2.161 178.040 175.800 0.131 0.000 1.102 93 F CA 1.626 59.658 58.000 0.053 0.000 1.247 93 F CB -0.827 38.249 39.000 0.128 0.000 1.017 93 F HN 0.247 nan 8.300 nan 0.000 0.475 94 W N 1.476 122.631 121.300 -0.242 0.000 2.285 94 W HA -0.361 4.299 4.660 -0.000 0.000 0.333 94 W C 2.390 178.745 176.519 -0.274 0.000 1.290 94 W CA 2.436 59.626 57.345 -0.258 0.000 1.234 94 W CB -1.087 28.342 29.460 -0.052 0.000 1.154 94 W HN 0.272 nan 8.180 nan 0.000 0.463 95 L N 1.497 122.792 121.223 0.121 0.000 2.034 95 L HA -0.289 4.051 4.340 0.000 0.000 0.217 95 L C 2.455 179.286 176.870 -0.065 0.000 1.077 95 L CA 2.347 57.204 54.840 0.028 0.000 0.769 95 L CB -1.353 40.699 42.059 -0.013 0.000 0.890 95 L HN 0.132 nan 8.230 nan 0.000 0.435 96 L N -1.351 119.785 121.223 -0.146 0.000 2.131 96 L HA -0.164 4.176 4.340 0.000 0.000 0.210 96 L C 2.190 178.973 176.870 -0.145 0.000 1.092 96 L CA 0.875 55.633 54.840 -0.136 0.000 0.759 96 L CB -0.398 41.571 42.059 -0.151 0.000 0.903 96 L HN 0.211 nan 8.230 nan 0.000 0.435 97 V N -1.568 118.164 119.914 -0.303 0.000 3.306 97 V HA -0.062 4.058 4.120 0.000 0.000 0.264 97 V C 1.656 177.731 176.094 -0.031 0.000 1.149 97 V CA 1.596 63.757 62.300 -0.231 0.000 1.143 97 V CB 0.017 31.469 31.823 -0.618 0.000 0.767 97 V HN 0.490 nan 8.190 nan 0.000 0.476 98 T N -2.077 112.408 114.554 -0.115 0.000 3.168 98 T HA 0.351 4.701 4.350 0.000 0.000 0.261 98 T C 1.491 176.160 174.700 -0.052 0.000 0.931 98 T CA 0.585 62.620 62.100 -0.108 0.000 0.949 98 T CB 0.981 69.639 68.868 -0.350 0.000 1.229 98 T HN 0.555 nan 8.240 nan 0.000 0.504 99 G N 2.096 110.874 108.800 -0.037 0.000 2.157 99 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 99 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 99 G C -0.274 174.691 174.900 0.109 0.000 0.979 99 G CA 0.054 45.172 45.100 0.029 0.000 0.650 99 G HN 0.605 nan 8.290 nan 0.000 0.529 100 Q N 0.045 119.887 119.800 0.070 0.000 2.331 100 Q HA 0.573 4.913 4.340 0.000 0.000 0.272 100 Q C 0.312 176.403 176.000 0.153 0.000 1.062 100 Q CA -1.305 54.569 55.803 0.119 0.000 0.806 100 Q CB 1.967 30.766 28.738 0.102 0.000 1.312 100 Q HN 0.211 nan 8.270 nan 0.000 0.431 101 I N 3.765 124.378 120.570 0.072 0.000 3.076 101 I HA -0.031 4.139 4.170 0.000 0.000 0.287 101 I C -1.804 174.405 176.117 0.152 0.000 1.204 101 I CA -0.767 60.547 61.300 0.023 0.000 1.370 101 I CB -1.274 36.662 38.000 -0.107 0.000 1.444 101 I HN 0.352 nan 8.210 nan 0.000 0.549 102 P HA -0.008 nan 4.420 nan 0.000 0.265 102 P C 0.420 177.589 177.300 -0.219 0.000 1.187 102 P CA 0.103 63.021 63.100 -0.303 0.000 0.766 102 P CB 0.401 31.555 31.700 -0.910 0.000 0.820 103 T N -0.342 114.093 114.554 -0.198 0.000 2.732 103 T HA 0.271 4.621 4.350 0.000 0.000 0.287 103 T C 1.794 176.380 174.700 -0.190 0.000 0.993 103 T CA 0.260 62.276 62.100 -0.141 0.000 0.966 103 T CB -0.114 68.699 68.868 -0.093 0.000 1.047 103 T HN 0.432 nan 8.240 nan 0.000 0.527 104 G N 0.507 109.234 108.800 -0.121 0.000 2.586 104 G HA2 -0.094 3.866 3.960 0.000 0.000 0.218 104 G HA3 -0.094 3.866 3.960 0.000 0.000 0.218 104 G C 1.745 176.570 174.900 -0.125 0.000 1.216 104 G CA 0.973 46.010 45.100 -0.105 0.000 0.786 104 G HN 1.224 nan 8.290 nan 0.000 0.583 105 A N -0.350 122.409 122.820 -0.102 0.000 2.206 105 A HA 0.141 4.461 4.320 0.000 0.000 0.211 105 A C 2.272 179.790 177.584 -0.110 0.000 1.158 105 A CA 1.344 53.334 52.037 -0.077 0.000 0.761 105 A CB -0.176 18.802 19.000 -0.036 0.000 0.801 105 A HN 0.526 nan 8.150 nan 0.000 0.473 106 Q N -0.529 119.110 119.800 -0.269 0.000 2.049 106 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 106 Q C 2.115 177.760 176.000 -0.591 0.000 0.971 106 Q CA 1.515 56.973 55.803 -0.574 0.000 0.833 106 Q CB -0.368 27.779 28.738 -0.985 0.000 0.896 106 Q HN 0.484 nan 8.270 nan 0.000 0.434 107 V N 0.990 120.594 119.914 -0.516 0.000 2.214 107 V HA -0.281 3.839 4.120 0.000 0.000 0.245 107 V C 2.237 178.187 176.094 -0.241 0.000 1.047 107 V CA 2.100 64.176 62.300 -0.374 0.000 0.998 107 V CB -0.805 30.855 31.823 -0.271 0.000 0.633 107 V HN 0.309 nan 8.190 nan 0.000 0.446 108 S N -1.247 114.354 115.700 -0.166 0.000 2.444 108 S HA -0.304 4.166 4.470 0.000 0.000 0.244 108 S C 1.406 175.931 174.600 -0.126 0.000 1.025 108 S CA 1.997 60.127 58.200 -0.116 0.000 0.995 108 S CB -0.571 62.591 63.200 -0.063 0.000 0.781 108 S HN 0.724 nan 8.310 nan 0.000 0.496 109 W N 2.350 123.515 121.300 -0.225 0.000 2.333 109 W HA -0.170 4.490 4.660 0.000 0.000 0.316 109 W C 1.573 177.983 176.519 -0.182 0.000 1.215 109 W CA 1.258 58.501 57.345 -0.170 0.000 1.278 109 W CB -0.843 28.531 29.460 -0.143 0.000 1.154 109 W HN 0.245 nan 8.180 nan 0.000 0.486 110 L N 0.475 121.414 121.223 -0.474 0.000 2.013 110 L HA -0.336 4.004 4.340 0.000 0.000 0.212 110 L C 2.638 179.014 176.870 -0.823 0.000 1.073 110 L CA 1.979 56.321 54.840 -0.830 0.000 0.753 110 L CB -1.578 40.092 42.059 -0.648 0.000 0.890 110 L HN -0.084 nan 8.230 nan 0.000 0.432 111 S N 0.007 115.433 115.700 -0.457 0.000 2.359 111 S HA -0.215 4.255 4.470 0.000 0.000 0.223 111 S C 1.898 176.375 174.600 -0.204 0.000 1.039 111 S CA 1.661 59.730 58.200 -0.218 0.000 1.042 111 S CB -0.275 62.892 63.200 -0.056 0.000 0.915 111 S HN 0.416 nan 8.310 nan 0.000 0.439 112 K N 0.908 121.152 120.400 -0.259 0.000 2.074 112 K HA -0.181 4.139 4.320 0.000 0.000 0.209 112 K C 2.180 178.601 176.600 -0.300 0.000 1.048 112 K CA 1.456 57.615 56.287 -0.214 0.000 0.926 112 K CB -0.229 32.164 32.500 -0.179 0.000 0.713 112 K HN 0.209 nan 8.250 nan 0.000 0.444 113 E N 0.664 120.474 120.200 -0.650 0.000 2.012 113 E HA -0.190 4.160 4.350 0.000 0.000 0.197 113 E C 1.788 178.180 176.600 -0.348 0.000 1.007 113 E CA 1.556 57.504 56.400 -0.752 0.000 0.816 113 E CB -0.176 28.559 29.700 -1.607 0.000 0.762 113 E HN 0.319 nan 8.360 nan 0.000 0.451 114 W N 0.639 121.739 121.300 -0.333 0.000 2.335 114 W HA -0.089 4.571 4.660 0.000 0.000 0.311 114 W C 2.422 178.878 176.519 -0.104 0.000 1.213 114 W CA 1.179 58.400 57.345 -0.207 0.000 1.274 114 W CB -1.510 27.835 29.460 -0.192 0.000 1.148 114 W HN 0.270 nan 8.180 nan 0.000 0.498 115 A N 0.930 123.818 122.820 0.114 0.000 1.909 115 A HA -0.349 3.971 4.320 0.000 0.000 0.221 115 A C 2.018 179.635 177.584 0.054 0.000 1.223 115 A CA 3.254 55.337 52.037 0.077 0.000 0.658 115 A CB -0.977 18.039 19.000 0.026 0.000 0.831 115 A HN 0.389 nan 8.150 nan 0.000 0.462 116 K N -0.720 119.695 120.400 0.024 0.000 2.001 116 K HA -0.110 4.210 4.320 0.000 0.000 0.208 116 K C 2.090 178.720 176.600 0.050 0.000 1.048 116 K CA 1.578 57.883 56.287 0.029 0.000 0.932 116 K CB -0.257 32.254 32.500 0.019 0.000 0.715 116 K HN 0.499 nan 8.250 nan 0.000 0.437 117 R N 1.202 121.741 120.500 0.066 0.000 2.193 117 R HA 0.012 4.352 4.340 0.000 0.000 0.229 117 R C 1.106 177.442 176.300 0.059 0.000 1.110 117 R CA 0.776 56.919 56.100 0.073 0.000 0.988 117 R CB -0.491 29.862 30.300 0.089 0.000 0.871 117 R HN 0.113 nan 8.270 nan 0.000 0.458 118 A N 1.646 124.504 122.820 0.063 0.000 3.270 118 A HA 0.298 4.618 4.320 0.000 0.000 0.271 118 A C 0.074 177.681 177.584 0.038 0.000 2.082 118 A CA 0.628 52.696 52.037 0.050 0.000 1.509 118 A CB -0.773 18.272 19.000 0.075 0.000 0.851 118 A HN 0.349 nan 8.150 nan 0.000 0.589 119 A N 1.097 123.938 122.820 0.036 0.000 2.455 119 A HA 0.655 4.975 4.320 0.000 0.000 0.300 119 A C -1.081 176.519 177.584 0.027 0.000 1.040 119 A CA -0.514 51.542 52.037 0.032 0.000 0.697 119 A CB 0.986 20.008 19.000 0.036 0.000 1.265 119 A HN 0.413 nan 8.150 nan 0.000 0.407 120 L N 3.792 125.025 121.223 0.016 0.000 2.265 120 L HA 0.501 4.841 4.340 0.000 0.000 0.289 120 L C -2.010 174.849 176.870 -0.019 0.000 1.033 120 L CA -2.048 52.789 54.840 -0.006 0.000 0.814 120 L CB 0.793 42.848 42.059 -0.007 0.000 1.203 120 L HN 0.498 nan 8.230 nan 0.000 0.423 121 P HA 0.073 nan 4.420 nan 0.000 0.265 121 P C 0.797 178.080 177.300 -0.028 0.000 1.187 121 P CA 0.088 63.185 63.100 -0.005 0.000 0.766 121 P CB 0.639 32.364 31.700 0.042 0.000 0.820 122 S N 1.286 117.011 115.700 0.042 0.000 2.420 122 S HA -0.223 4.247 4.470 0.000 0.000 0.237 122 S C 1.588 176.214 174.600 0.043 0.000 1.023 122 S CA 1.733 59.953 58.200 0.033 0.000 0.991 122 S CB -1.022 62.206 63.200 0.047 0.000 0.792 122 S HN 0.780 nan 8.310 nan 0.000 0.488 123 H N -0.219 118.838 119.070 -0.021 0.000 2.321 123 H HA 0.005 4.561 4.556 -0.000 0.000 0.300 123 H C 1.856 177.158 175.328 -0.043 0.000 1.087 123 H CA 1.476 57.505 56.048 -0.032 0.000 1.319 123 H CB -0.655 29.090 29.762 -0.029 0.000 1.379 123 H HN 0.199 nan 8.280 nan 0.000 0.501 124 V N 1.420 121.126 119.914 -0.345 0.000 2.233 124 V HA -0.303 3.817 4.120 0.000 0.000 0.247 124 V C 2.731 178.753 176.094 -0.121 0.000 1.050 124 V CA 1.824 63.982 62.300 -0.238 0.000 1.010 124 V CB -0.785 30.886 31.823 -0.253 0.000 0.637 124 V HN 0.461 nan 8.190 nan 0.000 0.444 125 V N -0.082 119.783 119.914 -0.082 0.000 2.278 125 V HA -0.345 3.775 4.120 0.000 0.000 0.251 125 V C 2.517 178.576 176.094 -0.059 0.000 1.062 125 V CA 2.723 64.995 62.300 -0.047 0.000 1.038 125 V CB -1.605 30.204 31.823 -0.022 0.000 0.646 125 V HN 0.610 nan 8.190 nan 0.000 0.447 126 T N -0.112 114.409 114.554 -0.054 0.000 2.684 126 T HA -0.258 4.092 4.350 0.000 0.000 0.267 126 T C 1.835 176.465 174.700 -0.115 0.000 1.036 126 T CA 2.273 64.338 62.100 -0.058 0.000 1.148 126 T CB -0.303 68.550 68.868 -0.025 0.000 0.863 126 T HN 0.480 nan 8.240 nan 0.000 0.436 127 M N 0.266 119.764 119.600 -0.171 0.000 2.254 127 M HA 0.075 4.555 4.480 0.000 0.000 0.265 127 M C 1.968 177.912 176.300 -0.593 0.000 1.066 127 M CA 1.361 56.460 55.300 -0.335 0.000 1.123 127 M CB -0.298 32.132 32.600 -0.284 0.000 1.388 127 M HN 0.231 nan 8.290 nan 0.000 0.425 128 L N 0.354 121.354 121.223 -0.372 0.000 2.275 128 L HA -0.187 4.153 4.340 0.000 0.000 0.215 128 L C 1.348 178.160 176.870 -0.098 0.000 1.119 128 L CA 0.918 55.605 54.840 -0.256 0.000 0.790 128 L CB -0.524 41.532 42.059 -0.005 0.000 0.919 128 L HN 0.271 nan 8.230 nan 0.000 0.443 129 D N -0.688 119.646 120.400 -0.110 0.000 2.289 129 D HA -0.089 4.551 4.640 0.000 0.000 0.207 129 D C 1.618 177.891 176.300 -0.045 0.000 0.966 129 D CA 0.853 54.824 54.000 -0.048 0.000 0.868 129 D CB 0.085 40.860 40.800 -0.042 0.000 0.943 129 D HN 0.318 nan 8.370 nan 0.000 0.514 130 N N -1.111 117.530 118.700 -0.097 0.000 2.414 130 N HA 0.046 4.786 4.740 0.000 0.000 0.177 130 N C -0.204 175.325 175.510 0.031 0.000 1.062 130 N CA -0.299 52.720 53.050 -0.050 0.000 0.890 130 N CB 0.358 38.802 38.487 -0.073 0.000 1.070 130 N HN -0.085 nan 8.380 nan 0.000 0.454 131 F N 2.474 122.428 119.950 0.008 0.000 2.623 131 F HA -0.016 4.511 4.527 0.000 0.000 0.381 131 F C -1.555 174.241 175.800 -0.007 0.000 1.081 131 F CA -1.889 56.117 58.000 0.009 0.000 1.293 131 F CB -0.289 38.722 39.000 0.018 0.000 1.006 131 F HN 0.069 nan 8.300 nan 0.000 0.578 132 P HA 0.135 nan 4.420 nan 0.000 0.276 132 P C 0.399 177.723 177.300 0.041 0.000 1.244 132 P CA -0.294 62.860 63.100 0.090 0.000 0.801 132 P CB 0.564 32.303 31.700 0.066 0.000 1.006 133 T N -0.263 114.289 114.554 -0.003 0.000 3.007 133 T HA -0.095 4.255 4.350 0.000 0.000 0.270 133 T C 1.431 176.096 174.700 -0.058 0.000 1.107 133 T CA 1.155 63.222 62.100 -0.054 0.000 1.118 133 T CB -0.710 68.099 68.868 -0.098 0.000 0.889 133 T HN 0.628 nan 8.240 nan 0.000 0.506 134 N N 1.050 119.734 118.700 -0.026 0.000 2.463 134 N HA -0.027 4.713 4.740 0.000 0.000 0.181 134 N C 0.547 176.048 175.510 -0.015 0.000 1.078 134 N CA 0.022 53.061 53.050 -0.018 0.000 0.902 134 N CB -0.116 38.369 38.487 -0.003 0.000 0.970 134 N HN 0.302 nan 8.380 nan 0.000 0.451 135 L N 2.531 123.732 121.223 -0.037 0.000 2.283 135 L HA 0.219 4.559 4.340 0.000 0.000 0.287 135 L C -0.001 176.832 176.870 -0.062 0.000 1.073 135 L CA -0.536 54.260 54.840 -0.074 0.000 0.822 135 L CB -0.072 41.863 42.059 -0.207 0.000 1.186 135 L HN 0.125 nan 8.230 nan 0.000 0.436 136 H N 6.449 125.463 119.070 -0.094 0.000 3.144 136 H HA -0.083 4.473 4.556 -0.000 0.000 0.336 136 H C -1.666 173.627 175.328 -0.059 0.000 1.065 136 H CA 0.415 56.439 56.048 -0.040 0.000 1.338 136 H CB 0.744 30.488 29.762 -0.031 0.000 1.251 136 H HN 0.553 nan 8.280 nan 0.000 0.602 137 P HA -0.186 nan 4.420 nan 0.000 0.215 137 P C 1.432 178.860 177.300 0.214 0.000 1.157 137 P CA 1.359 64.578 63.100 0.197 0.000 0.859 137 P CB 0.191 32.087 31.700 0.327 0.000 0.786 138 M N -0.885 118.946 119.600 0.386 0.000 2.530 138 M HA -0.064 4.416 4.480 0.000 0.000 0.261 138 M C 1.537 177.847 176.300 0.017 0.000 1.067 138 M CA 1.356 56.756 55.300 0.168 0.000 1.071 138 M CB -1.252 31.410 32.600 0.103 0.000 1.405 138 M HN -0.049 nan 8.290 nan 0.000 0.478 139 S N -0.471 115.231 115.700 0.004 0.000 2.497 139 S HA 0.060 4.530 4.470 0.000 0.000 0.218 139 S C 1.638 176.104 174.600 -0.223 0.000 1.023 139 S CA 0.094 58.226 58.200 -0.113 0.000 0.913 139 S CB 0.342 63.468 63.200 -0.123 0.000 0.800 139 S HN 0.541 nan 8.310 nan 0.000 0.505 140 Q N 0.292 119.908 119.800 -0.306 0.000 2.389 140 Q HA 0.164 4.504 4.340 0.000 0.000 0.204 140 Q C 1.748 177.814 176.000 0.110 0.000 0.944 140 Q CA 0.458 55.971 55.803 -0.484 0.000 0.908 140 Q CB -0.073 28.431 28.738 -0.390 0.000 1.002 140 Q HN 0.346 nan 8.270 nan 0.000 0.493 141 L N -0.086 121.179 121.223 0.069 0.000 2.102 141 L HA 0.012 4.352 4.340 0.000 0.000 0.202 141 L C 2.363 179.276 176.870 0.073 0.000 1.076 141 L CA 1.322 56.225 54.840 0.105 0.000 0.761 141 L CB -0.296 41.808 42.059 0.076 0.000 0.921 141 L HN 0.004 nan 8.230 nan 0.000 0.444 142 S N -0.856 114.852 115.700 0.014 0.000 2.383 142 S HA -0.099 4.371 4.470 0.000 0.000 0.227 142 S C 2.107 176.740 174.600 0.056 0.000 1.026 142 S CA 1.048 59.241 58.200 -0.011 0.000 0.981 142 S CB -0.335 62.828 63.200 -0.061 0.000 0.818 142 S HN 0.602 nan 8.310 nan 0.000 0.472 143 A N 1.908 124.790 122.820 0.103 0.000 1.851 143 A HA 0.077 4.397 4.320 0.000 0.000 0.216 143 A C 2.431 180.138 177.584 0.205 0.000 1.195 143 A CA 2.127 54.285 52.037 0.201 0.000 0.622 143 A CB -1.694 17.524 19.000 0.363 0.000 0.831 143 A HN 0.732 nan 8.150 nan 0.000 0.444 144 A N 0.005 122.974 122.820 0.248 0.000 1.870 144 A HA -0.287 4.033 4.320 0.000 0.000 0.219 144 A C 2.097 179.761 177.584 0.134 0.000 1.286 144 A CA 2.221 54.361 52.037 0.171 0.000 0.682 144 A CB -1.149 17.970 19.000 0.199 0.000 0.844 144 A HN 0.563 nan 8.150 nan 0.000 0.460 145 I N -0.255 120.410 120.570 0.159 0.000 2.185 145 I HA -0.306 3.864 4.170 0.000 0.000 0.246 145 I C 2.602 178.835 176.117 0.194 0.000 1.088 145 I CA 2.098 63.523 61.300 0.207 0.000 1.347 145 I CB -0.513 37.633 38.000 0.243 0.000 1.041 145 I HN 0.447 nan 8.210 nan 0.000 0.415 146 T N 0.142 114.779 114.554 0.139 0.000 2.867 146 T HA -0.086 4.264 4.350 0.000 0.000 0.268 146 T C 1.909 176.661 174.700 0.086 0.000 1.057 146 T CA 1.180 63.347 62.100 0.111 0.000 1.136 146 T CB -0.308 68.614 68.868 0.091 0.000 0.874 146 T HN 0.486 nan 8.240 nan 0.000 0.466 147 A N 0.958 123.830 122.820 0.087 0.000 2.021 147 A HA 0.278 4.598 4.320 0.000 0.000 0.216 147 A C 2.235 179.836 177.584 0.028 0.000 1.163 147 A CA 0.454 52.536 52.037 0.074 0.000 0.676 147 A CB -0.599 18.445 19.000 0.073 0.000 0.818 147 A HN 0.446 nan 8.150 nan 0.000 0.453 148 L N 0.084 121.310 121.223 0.006 0.000 2.141 148 L HA -0.189 4.151 4.340 0.000 0.000 0.209 148 L C 2.144 178.836 176.870 -0.298 0.000 1.094 148 L CA 1.393 56.188 54.840 -0.075 0.000 0.763 148 L CB -0.710 41.408 42.059 0.100 0.000 0.908 148 L HN 0.654 nan 8.230 nan 0.000 0.437 149 N N 0.190 118.720 118.700 -0.283 0.000 2.744 149 N HA -0.251 4.489 4.740 0.000 0.000 0.205 149 N C 1.608 176.979 175.510 -0.232 0.000 1.178 149 N CA 1.204 54.052 53.050 -0.338 0.000 0.963 149 N CB -0.040 38.425 38.487 -0.038 0.000 0.993 149 N HN 0.422 nan 8.380 nan 0.000 0.452 150 S N -0.570 115.031 115.700 -0.164 0.000 2.388 150 S HA -0.038 4.432 4.470 0.000 0.000 0.223 150 S C 1.370 175.922 174.600 -0.079 0.000 1.034 150 S CA 0.445 58.616 58.200 -0.048 0.000 0.963 150 S CB -0.331 62.935 63.200 0.111 0.000 0.827 150 S HN 0.460 nan 8.310 nan 0.000 0.481 151 E N 2.017 122.133 120.200 -0.141 0.000 2.511 151 E HA 0.132 4.482 4.350 0.000 0.000 0.196 151 E C 0.277 176.813 176.600 -0.107 0.000 1.066 151 E CA -0.063 56.276 56.400 -0.101 0.000 0.871 151 E CB -0.063 29.581 29.700 -0.094 0.000 0.863 151 E HN 0.474 nan 8.360 nan 0.000 0.520 152 S N 1.764 117.361 115.700 -0.171 0.000 2.702 152 S HA -0.069 4.401 4.470 0.000 0.000 0.314 152 S C 1.022 175.671 174.600 0.082 0.000 1.244 152 S CA -0.263 57.913 58.200 -0.041 0.000 1.058 152 S CB 0.264 63.488 63.200 0.041 0.000 0.783 152 S HN 0.163 nan 8.310 nan 0.000 0.503 153 N N 3.887 122.688 118.700 0.169 0.000 2.354 153 N HA -0.035 4.705 4.740 0.000 0.000 0.179 153 N C 1.116 176.739 175.510 0.188 0.000 1.021 153 N CA 0.913 54.058 53.050 0.158 0.000 0.887 153 N CB -0.422 38.163 38.487 0.164 0.000 0.974 153 N HN 0.772 nan 8.380 nan 0.000 0.437 154 F N 1.510 121.514 119.950 0.091 0.000 2.234 154 F HA 0.135 4.662 4.527 0.000 0.000 0.296 154 F C 2.123 177.973 175.800 0.083 0.000 1.089 154 F CA 0.677 58.730 58.000 0.089 0.000 1.343 154 F CB -0.081 38.971 39.000 0.086 0.000 1.040 154 F HN -0.006 nan 8.300 nan 0.000 0.498 155 A N 1.458 124.390 122.820 0.186 0.000 1.859 155 A HA -0.234 4.086 4.320 0.000 0.000 0.217 155 A C 2.368 179.974 177.584 0.038 0.000 1.198 155 A CA 2.032 54.119 52.037 0.084 0.000 0.629 155 A CB -0.875 18.168 19.000 0.072 0.000 0.830 155 A HN 0.421 nan 8.150 nan 0.000 0.446 156 R N -0.757 119.762 120.500 0.032 0.000 2.083 156 R HA -0.118 4.222 4.340 0.000 0.000 0.237 156 R C 2.432 178.724 176.300 -0.013 0.000 1.137 156 R CA 1.334 57.443 56.100 0.014 0.000 0.951 156 R CB -0.642 29.668 30.300 0.015 0.000 0.851 156 R HN 0.533 nan 8.270 nan 0.000 0.434 157 A N 0.110 122.907 122.820 -0.038 0.000 2.070 157 A HA -0.188 4.132 4.320 0.000 0.000 0.220 157 A C 1.880 179.384 177.584 -0.134 0.000 1.159 157 A CA 0.934 52.922 52.037 -0.082 0.000 0.656 157 A CB -0.512 18.437 19.000 -0.084 0.000 0.800 157 A HN 0.406 nan 8.150 nan 0.000 0.453 158 Y N 0.047 120.146 120.300 -0.334 0.000 2.130 158 Y HA 0.000 4.550 4.550 0.000 0.000 0.287 158 Y C 2.770 178.578 175.900 -0.153 0.000 1.124 158 Y CA 1.289 59.196 58.100 -0.321 0.000 1.118 158 Y CB -0.423 37.821 38.460 -0.360 0.000 0.994 158 Y HN 0.331 nan 8.280 nan 0.000 0.497 159 A N 0.469 123.343 122.820 0.090 0.000 1.929 159 A HA -0.356 3.964 4.320 0.000 0.000 0.221 159 A C 1.965 179.523 177.584 -0.044 0.000 1.211 159 A CA 2.602 54.660 52.037 0.034 0.000 0.657 159 A CB -0.917 18.103 19.000 0.033 0.000 0.827 159 A HN 0.688 nan 8.150 nan 0.000 0.462 160 E N -1.873 118.290 120.200 -0.060 0.000 2.285 160 E HA 0.276 4.626 4.350 0.000 0.000 0.194 160 E C 0.853 177.391 176.600 -0.103 0.000 0.997 160 E CA 0.248 56.607 56.400 -0.069 0.000 0.845 160 E CB -0.158 29.512 29.700 -0.051 0.000 0.782 160 E HN 0.915 nan 8.360 nan 0.000 0.491 161 G N 2.648 111.349 108.800 -0.166 0.000 2.828 161 G HA2 -0.216 3.744 3.960 0.000 0.000 0.262 161 G HA3 -0.216 3.744 3.960 0.000 0.000 0.262 161 G C 0.021 174.840 174.900 -0.137 0.000 1.033 161 G CA 0.255 45.228 45.100 -0.211 0.000 1.248 161 G HN 0.295 nan 8.290 nan 0.000 0.551 162 I N -0.924 119.577 120.570 -0.115 0.000 2.934 162 I HA 0.906 5.076 4.170 0.000 0.000 0.315 162 I C 0.122 176.202 176.117 -0.061 0.000 0.997 162 I CA -1.606 59.654 61.300 -0.068 0.000 1.184 162 I CB 1.454 39.443 38.000 -0.019 0.000 1.400 162 I HN 0.273 nan 8.210 nan 0.000 0.549 163 L N 3.570 124.714 121.223 -0.132 0.000 2.333 163 L HA 0.522 4.862 4.340 0.000 0.000 0.280 163 L C 1.015 177.590 176.870 -0.491 0.000 1.004 163 L CA -0.380 54.333 54.840 -0.212 0.000 0.820 163 L CB 1.210 43.186 42.059 -0.139 0.000 1.247 163 L HN 0.643 nan 8.230 nan 0.000 0.416 164 R N 1.688 121.679 120.500 -0.849 0.000 2.635 164 R HA -0.320 4.020 4.340 0.000 0.000 0.186 164 R C 1.384 177.336 176.300 -0.580 0.000 0.733 164 R CA 2.510 58.031 56.100 -0.965 0.000 0.667 164 R CB -2.115 28.024 30.300 -0.269 0.000 0.758 164 R HN 0.863 nan 8.270 nan 0.000 0.395 165 T N 0.509 114.866 114.554 -0.328 0.000 2.777 165 T HA -0.082 4.268 4.350 0.000 0.000 0.266 165 T C 1.858 176.491 174.700 -0.112 0.000 1.040 165 T CA 1.475 63.490 62.100 -0.140 0.000 1.141 165 T CB -0.065 68.755 68.868 -0.081 0.000 0.868 165 T HN 0.357 nan 8.240 nan 0.000 0.444 166 K N -0.238 120.026 120.400 -0.227 0.000 2.217 166 K HA -0.055 4.265 4.320 0.000 0.000 0.202 166 K C 1.935 178.472 176.600 -0.105 0.000 1.051 166 K CA 0.565 56.719 56.287 -0.222 0.000 0.952 166 K CB -0.157 32.232 32.500 -0.185 0.000 0.736 166 K HN 0.348 nan 8.250 nan 0.000 0.453 167 Y N 1.018 121.386 120.300 0.112 0.000 2.096 167 Y HA -0.375 4.175 4.550 0.000 0.000 0.276 167 Y C 2.134 178.230 175.900 0.325 0.000 1.209 167 Y CA 1.433 59.739 58.100 0.343 0.000 1.137 167 Y CB -1.820 36.987 38.460 0.579 0.000 0.956 167 Y HN 0.409 nan 8.280 nan 0.000 0.506 168 W N 1.769 123.205 121.300 0.226 0.000 2.321 168 W HA -0.209 4.451 4.660 -0.000 0.000 0.306 168 W C 1.068 177.659 176.519 0.120 0.000 1.217 168 W CA 1.567 58.966 57.345 0.090 0.000 1.257 168 W CB -0.976 28.438 29.460 -0.078 0.000 1.145 168 W HN 0.234 nan 8.180 nan 0.000 0.509 169 E N 0.554 120.343 120.200 -0.685 0.000 2.501 169 E HA -0.153 4.197 4.350 0.000 0.000 0.203 169 E C 1.949 178.445 176.600 -0.172 0.000 1.072 169 E CA 1.243 57.116 56.400 -0.879 0.000 0.885 169 E CB -0.197 28.781 29.700 -1.202 0.000 0.813 169 E HN 0.506 nan 8.360 nan 0.000 0.556 170 M N -1.430 118.245 119.600 0.125 0.000 2.180 170 M HA 0.047 4.527 4.480 0.000 0.000 0.289 170 M C 1.898 178.395 176.300 0.328 0.000 1.089 170 M CA 0.163 55.612 55.300 0.248 0.000 1.120 170 M CB 0.605 33.389 32.600 0.306 0.000 1.864 170 M HN -0.076 nan 8.290 nan 0.000 0.636 171 V N 0.668 120.768 119.914 0.311 0.000 2.626 171 V HA -0.252 3.868 4.120 0.000 0.000 0.252 171 V C 2.116 178.274 176.094 0.107 0.000 1.067 171 V CA 1.880 64.212 62.300 0.052 0.000 1.081 171 V CB -0.644 31.113 31.823 -0.110 0.000 0.686 171 V HN 0.463 nan 8.190 nan 0.000 0.468 172 Y N 1.272 121.640 120.300 0.113 0.000 2.097 172 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 172 Y C 2.613 178.577 175.900 0.108 0.000 1.152 172 Y CA 2.224 60.403 58.100 0.132 0.000 1.136 172 Y CB -0.069 38.504 38.460 0.189 0.000 0.975 172 Y HN 0.288 nan 8.280 nan 0.000 0.498 173 E N -0.032 120.357 120.200 0.314 0.000 2.058 173 E HA -0.210 4.140 4.350 0.000 0.000 0.194 173 E C 2.349 179.009 176.600 0.100 0.000 0.997 173 E CA 1.654 58.189 56.400 0.225 0.000 0.801 173 E CB -0.559 29.289 29.700 0.246 0.000 0.746 173 E HN 0.468 nan 8.360 nan 0.000 0.450 174 S N 1.073 116.846 115.700 0.122 0.000 2.382 174 S HA -0.132 4.338 4.470 0.000 0.000 0.228 174 S C 2.111 176.577 174.600 -0.223 0.000 1.027 174 S CA 1.002 59.270 58.200 0.113 0.000 0.991 174 S CB -0.257 63.094 63.200 0.252 0.000 0.823 174 S HN 0.420 nan 8.310 nan 0.000 0.469 175 A N 2.313 125.000 122.820 -0.222 0.000 1.849 175 A HA -0.154 4.166 4.320 0.000 0.000 0.217 175 A C 2.174 179.510 177.584 -0.414 0.000 1.202 175 A CA 1.759 53.597 52.037 -0.332 0.000 0.629 175 A CB -0.705 18.146 19.000 -0.248 0.000 0.834 175 A HN 0.365 nan 8.150 nan 0.000 0.447 176 M N -0.551 118.828 119.600 -0.369 0.000 2.159 176 M HA -0.142 4.338 4.480 0.000 0.000 0.263 176 M C 1.487 177.671 176.300 -0.193 0.000 1.063 176 M CA 1.599 56.746 55.300 -0.255 0.000 1.110 176 M CB -1.484 30.991 32.600 -0.209 0.000 1.374 176 M HN 0.374 nan 8.290 nan 0.000 0.411 177 D N 0.162 120.476 120.400 -0.144 0.000 2.178 177 D HA -0.118 4.522 4.640 0.000 0.000 0.201 177 D C 1.898 178.084 176.300 -0.189 0.000 0.980 177 D CA 0.774 54.728 54.000 -0.076 0.000 0.842 177 D CB -0.118 40.721 40.800 0.065 0.000 0.948 177 D HN 0.237 nan 8.370 nan 0.000 0.472 178 L N 0.143 121.140 121.223 -0.376 0.000 2.131 178 L HA 0.075 4.415 4.340 0.000 0.000 0.206 178 L C 1.870 178.435 176.870 -0.508 0.000 1.087 178 L CA 1.208 55.757 54.840 -0.484 0.000 0.767 178 L CB -0.214 41.352 42.059 -0.821 0.000 0.917 178 L HN -0.022 nan 8.230 nan 0.000 0.441 179 I N -0.245 119.901 120.570 -0.706 0.000 2.676 179 I HA -0.175 3.995 4.170 0.000 0.000 0.259 179 I C 2.450 178.094 176.117 -0.788 0.000 1.194 179 I CA 0.837 61.576 61.300 -0.934 0.000 1.473 179 I CB -0.543 36.544 38.000 -1.521 0.000 1.096 179 I HN 0.361 nan 8.210 nan 0.000 0.443 180 A N 0.977 123.379 122.820 -0.697 0.000 1.897 180 A HA -0.142 4.178 4.320 0.000 0.000 0.215 180 A C 2.328 179.848 177.584 -0.107 0.000 1.181 180 A CA 1.195 53.037 52.037 -0.325 0.000 0.620 180 A CB -0.261 18.663 19.000 -0.126 0.000 0.821 180 A HN 0.251 nan 8.150 nan 0.000 0.443 181 K N -0.368 119.953 120.400 -0.130 0.000 2.097 181 K HA 0.051 4.371 4.320 0.000 0.000 0.205 181 K C 1.811 178.362 176.600 -0.082 0.000 1.050 181 K CA 0.940 57.188 56.287 -0.065 0.000 0.938 181 K CB -0.331 32.160 32.500 -0.014 0.000 0.718 181 K HN 0.424 nan 8.250 nan 0.000 0.442 182 L N 1.055 122.195 121.223 -0.139 0.000 2.127 182 L HA -0.152 4.188 4.340 0.000 0.000 0.211 182 L C -0.851 175.824 176.870 -0.325 0.000 1.089 182 L CA 1.219 55.964 54.840 -0.159 0.000 0.757 182 L CB -1.184 40.777 42.059 -0.162 0.000 0.899 182 L HN 0.153 nan 8.230 nan 0.000 0.434 183 P HA -0.118 nan 4.420 nan 0.000 0.215 183 P C 1.841 179.039 177.300 -0.170 0.000 1.157 183 P CA 1.314 63.935 63.100 -0.797 0.000 0.859 183 P CB -0.142 31.111 31.700 -0.745 0.000 0.786 184 C N -0.631 118.630 119.300 -0.065 0.000 2.413 184 C HA -0.089 4.371 4.460 0.000 0.000 0.276 184 C C 2.877 177.921 174.990 0.091 0.000 1.248 184 C CA 0.951 59.993 59.018 0.040 0.000 1.742 184 C CB -1.476 26.275 27.740 0.019 0.000 2.017 184 C HN 0.083 nan 8.230 nan 0.000 0.481 185 V N 1.097 121.052 119.914 0.069 0.000 2.244 185 V HA -0.156 3.964 4.120 0.000 0.000 0.244 185 V C 2.642 178.851 176.094 0.192 0.000 1.042 185 V CA 2.318 64.685 62.300 0.113 0.000 1.006 185 V CB -1.420 30.461 31.823 0.096 0.000 0.641 185 V HN 0.570 nan 8.190 nan 0.000 0.446 186 A N -0.257 122.687 122.820 0.207 0.000 2.066 186 A HA 0.143 4.463 4.320 0.000 0.000 0.218 186 A C 2.332 180.253 177.584 0.561 0.000 1.157 186 A CA 1.520 53.781 52.037 0.373 0.000 0.670 186 A CB -0.587 18.595 19.000 0.303 0.000 0.804 186 A HN 0.556 nan 8.150 nan 0.000 0.453 187 A N -0.130 123.016 122.820 0.543 0.000 1.930 187 A HA -0.119 4.201 4.320 0.000 0.000 0.217 187 A C 2.117 179.907 177.584 0.342 0.000 1.175 187 A CA 1.711 54.020 52.037 0.452 0.000 0.627 187 A CB -0.345 18.894 19.000 0.398 0.000 0.815 187 A HN 0.441 nan 8.150 nan 0.000 0.443 188 K N -0.914 119.653 120.400 0.278 0.000 2.155 188 K HA 0.001 4.321 4.320 0.000 0.000 0.203 188 K C 1.706 178.440 176.600 0.224 0.000 1.052 188 K CA 0.915 57.325 56.287 0.206 0.000 0.948 188 K CB -0.213 32.378 32.500 0.152 0.000 0.728 188 K HN 0.469 nan 8.250 nan 0.000 0.448 189 I N 0.213 120.968 120.570 0.309 0.000 2.163 189 I HA -0.289 3.881 4.170 0.000 0.000 0.240 189 I C 1.998 178.295 176.117 0.300 0.000 1.081 189 I CA 0.990 62.483 61.300 0.321 0.000 1.353 189 I CB -0.366 37.868 38.000 0.390 0.000 1.054 189 I HN 0.130 nan 8.210 nan 0.000 0.407 190 Y N 1.657 122.083 120.300 0.211 0.000 1.827 190 Y HA -0.468 4.082 4.550 -0.000 0.000 0.201 190 Y C 2.770 178.697 175.900 0.045 0.000 0.995 190 Y CA 2.150 60.261 58.100 0.018 0.000 0.948 190 Y CB -0.917 37.467 38.460 -0.126 0.000 0.858 190 Y HN -0.016 nan 8.280 nan 0.000 0.559 191 R N 0.492 120.933 120.500 -0.097 0.000 2.270 191 R HA -0.330 4.010 4.340 0.000 0.000 0.260 191 R C 2.174 178.396 176.300 -0.130 0.000 1.127 191 R CA 2.597 58.618 56.100 -0.132 0.000 0.969 191 R CB -0.904 29.428 30.300 0.052 0.000 0.918 191 R HN 0.722 nan 8.270 nan 0.000 0.455 192 N N -1.176 117.493 118.700 -0.051 0.000 2.058 192 N HA -0.170 4.570 4.740 0.000 0.000 0.191 192 N C 1.346 176.767 175.510 -0.149 0.000 1.037 192 N CA 1.117 54.135 53.050 -0.054 0.000 0.848 192 N CB -0.107 38.394 38.487 0.023 0.000 1.021 192 N HN 0.021 nan 8.380 nan 0.000 0.422 193 L N 0.242 121.334 121.223 -0.219 0.000 1.948 193 L HA -0.156 4.184 4.340 0.000 0.000 0.212 193 L C 1.568 178.077 176.870 -0.601 0.000 1.074 193 L CA 1.824 56.355 54.840 -0.515 0.000 0.753 193 L CB -1.071 40.431 42.059 -0.928 0.000 0.888 193 L HN 0.278 nan 8.230 nan 0.000 0.432 194 Y N -1.579 118.519 120.300 -0.338 0.000 2.503 194 Y HA 0.149 4.699 4.550 -0.000 0.000 0.278 194 Y C 1.421 177.091 175.900 -0.382 0.000 1.111 194 Y CA -0.047 57.814 58.100 -0.399 0.000 1.270 194 Y CB 0.022 38.201 38.460 -0.467 0.000 1.063 194 Y HN 0.010 nan 8.280 nan 0.000 0.548 195 R N 0.925 121.250 120.500 -0.293 0.000 2.694 195 R HA 0.471 4.811 4.340 0.000 0.000 0.334 195 R C 0.389 176.605 176.300 -0.140 0.000 1.143 195 R CA 0.082 56.053 56.100 -0.214 0.000 1.073 195 R CB -0.137 30.020 30.300 -0.238 0.000 1.366 195 R HN 0.188 nan 8.270 nan 0.000 0.577 196 A N 0.937 123.676 122.820 -0.135 0.000 2.416 196 A HA -0.171 4.149 4.320 0.000 0.000 0.293 196 A C 1.083 178.618 177.584 -0.082 0.000 1.452 196 A CA 0.748 52.725 52.037 -0.101 0.000 0.738 196 A CB -2.095 16.858 19.000 -0.078 0.000 1.123 196 A HN 0.727 nan 8.150 nan 0.000 0.389 197 G N -0.086 108.662 108.800 -0.087 0.000 2.359 197 G HA2 0.001 3.961 3.960 0.000 0.000 0.278 197 G HA3 0.001 3.961 3.960 0.000 0.000 0.278 197 G C 0.819 175.697 174.900 -0.037 0.000 0.872 197 G CA 1.348 46.415 45.100 -0.055 0.000 1.185 197 G HN 2.536 nan 8.290 nan 0.000 0.474 198 S N -0.691 114.986 115.700 -0.039 0.000 2.307 198 S HA 0.716 5.186 4.470 0.000 0.000 0.252 198 S C 0.746 175.344 174.600 -0.003 0.000 1.204 198 S CA 0.208 58.394 58.200 -0.023 0.000 1.018 198 S CB 0.668 63.851 63.200 -0.029 0.000 1.077 198 S HN 1.075 nan 8.310 nan 0.000 0.454 199 S N 1.517 117.218 115.700 0.002 0.000 2.422 199 S HA 0.345 4.816 4.470 0.000 0.000 0.298 199 S C 1.387 176.007 174.600 0.033 0.000 1.118 199 S CA -0.579 57.631 58.200 0.017 0.000 1.083 199 S CB 0.285 63.491 63.200 0.011 0.000 0.971 199 S HN 0.725 nan 8.310 nan 0.000 0.478 200 I N 1.218 121.819 120.570 0.052 0.000 2.163 200 I HA 0.186 4.356 4.170 0.000 0.000 0.243 200 I C 0.951 177.104 176.117 0.059 0.000 1.085 200 I CA 1.294 62.640 61.300 0.077 0.000 1.347 200 I CB -0.781 37.279 38.000 0.100 0.000 1.044 200 I HN 0.832 nan 8.210 nan 0.000 0.408 201 G N -0.098 108.728 108.800 0.044 0.000 2.343 201 G HA2 0.334 4.294 3.960 0.000 0.000 0.465 201 G HA3 0.334 4.294 3.960 0.000 0.000 0.465 201 G C -0.566 174.352 174.900 0.030 0.000 1.282 201 G CA -0.286 44.834 45.100 0.033 0.000 0.996 201 G HN 0.787 nan 8.290 nan 0.000 0.521 202 A N -0.903 121.929 122.820 0.021 0.000 2.896 202 A HA 0.921 5.241 4.320 0.000 0.000 0.232 202 A C 0.173 177.767 177.584 0.017 0.000 1.809 202 A CA 0.050 52.097 52.037 0.017 0.000 0.855 202 A CB 0.476 19.482 19.000 0.010 0.000 1.773 202 A HN 1.654 nan 8.150 nan 0.000 0.644 203 I N -0.753 119.825 120.570 0.012 0.000 2.680 203 I HA 0.229 4.399 4.170 0.000 0.000 0.291 203 I C -1.899 174.220 176.117 0.003 0.000 1.244 203 I CA -0.525 60.782 61.300 0.012 0.000 1.042 203 I CB 2.209 40.225 38.000 0.027 0.000 1.277 203 I HN 0.764 nan 8.210 nan 0.000 0.423 204 D N 4.339 124.731 120.400 -0.013 0.000 2.274 204 D HA 0.230 4.870 4.640 0.000 0.000 0.239 204 D C 0.773 177.070 176.300 -0.005 0.000 1.104 204 D CA -0.293 53.695 54.000 -0.019 0.000 0.840 204 D CB 1.725 42.504 40.800 -0.036 0.000 1.100 204 D HN 0.435 nan 8.370 nan 0.000 0.477 205 S N 3.492 119.192 115.700 0.000 0.000 2.419 205 S HA -0.202 4.268 4.470 0.000 0.000 0.233 205 S C 1.471 176.069 174.600 -0.002 0.000 1.016 205 S CA 0.883 59.083 58.200 0.001 0.000 0.974 205 S CB -0.229 62.969 63.200 -0.003 0.000 0.786 205 S HN 0.566 nan 8.310 nan 0.000 0.492 206 K N 1.159 121.557 120.400 -0.004 0.000 2.148 206 K HA 0.121 4.441 4.320 0.000 0.000 0.204 206 K C 0.598 177.207 176.600 0.014 0.000 1.050 206 K CA 0.500 56.788 56.287 0.002 0.000 0.942 206 K CB -0.425 32.075 32.500 0.001 0.000 0.724 206 K HN 0.365 nan 8.250 nan 0.000 0.446 207 L N 2.440 123.663 121.223 0.001 0.000 2.439 207 L HA 0.106 4.446 4.340 0.000 0.000 0.261 207 L C 0.336 177.256 176.870 0.084 0.000 1.153 207 L CA -0.853 54.004 54.840 0.028 0.000 0.808 207 L CB 0.190 42.180 42.059 -0.115 0.000 1.126 207 L HN 0.255 nan 8.230 nan 0.000 0.460 208 D N -0.367 120.127 120.400 0.157 0.000 2.312 208 D HA -0.046 4.594 4.640 0.000 0.000 0.248 208 D C 0.645 177.119 176.300 0.289 0.000 1.086 208 D CA -0.646 53.468 54.000 0.190 0.000 0.948 208 D CB 1.300 42.194 40.800 0.158 0.000 1.162 208 D HN 0.690 nan 8.370 nan 0.000 0.446 209 W N 2.206 123.599 121.300 0.155 0.000 2.301 209 W HA -0.302 4.358 4.660 -0.000 0.000 0.325 209 W C 2.401 179.003 176.519 0.139 0.000 1.250 209 W CA 2.809 60.260 57.345 0.176 0.000 1.261 209 W CB -0.599 29.048 29.460 0.312 0.000 1.157 209 W HN 0.398 nan 8.180 nan 0.000 0.473 210 S N -1.262 114.612 115.700 0.289 0.000 2.359 210 S HA -0.386 4.084 4.470 0.000 0.000 0.223 210 S C 1.764 176.405 174.600 0.068 0.000 1.039 210 S CA 1.797 60.029 58.200 0.054 0.000 1.042 210 S CB -1.041 62.218 63.200 0.098 0.000 0.915 210 S HN 0.575 nan 8.310 nan 0.000 0.439 211 H N 0.247 119.322 119.070 0.008 0.000 2.353 211 H HA -0.104 4.452 4.556 0.000 0.000 0.298 211 H C 2.092 177.426 175.328 0.010 0.000 1.103 211 H CA 1.717 57.764 56.048 -0.002 0.000 1.293 211 H CB -0.089 29.688 29.762 0.026 0.000 1.372 211 H HN 0.414 nan 8.280 nan 0.000 0.501 212 N N -0.790 117.987 118.700 0.129 0.000 2.331 212 N HA -0.117 4.623 4.740 0.000 0.000 0.180 212 N C 1.455 177.025 175.510 0.101 0.000 1.019 212 N CA 0.393 53.471 53.050 0.047 0.000 0.881 212 N CB 0.008 38.519 38.487 0.040 0.000 0.972 212 N HN 0.197 nan 8.380 nan 0.000 0.435 213 F N 1.604 121.442 119.950 -0.187 0.000 2.113 213 F HA -0.080 4.447 4.527 -0.000 0.000 0.297 213 F C 2.356 178.083 175.800 -0.121 0.000 1.103 213 F CA 1.186 59.039 58.000 -0.246 0.000 1.248 213 F CB -0.963 37.752 39.000 -0.475 0.000 0.999 213 F HN -0.087 nan 8.300 nan 0.000 0.475 214 T N 0.683 115.154 114.554 -0.139 0.000 2.652 214 T HA -0.251 4.099 4.350 0.000 0.000 0.267 214 T C 2.050 176.799 174.700 0.081 0.000 1.039 214 T CA 1.738 63.761 62.100 -0.129 0.000 1.153 214 T CB -0.578 68.243 68.868 -0.077 0.000 0.863 214 T HN 0.389 nan 8.240 nan 0.000 0.428 215 N N 0.104 118.871 118.700 0.113 0.000 2.381 215 N HA -0.018 4.722 4.740 0.000 0.000 0.182 215 N C 1.783 177.339 175.510 0.077 0.000 1.025 215 N CA 0.854 53.967 53.050 0.106 0.000 0.888 215 N CB -0.111 38.409 38.487 0.054 0.000 0.965 215 N HN 0.424 nan 8.380 nan 0.000 0.438 216 M N 0.103 119.747 119.600 0.073 0.000 2.510 216 M HA 0.111 4.591 4.480 0.000 0.000 0.256 216 M C 1.704 178.063 176.300 0.100 0.000 1.132 216 M CA 0.122 55.479 55.300 0.096 0.000 1.105 216 M CB 0.338 33.029 32.600 0.152 0.000 1.375 216 M HN 0.119 nan 8.290 nan 0.000 0.477 217 L N -0.156 121.089 121.223 0.036 0.000 2.492 217 L HA 0.083 4.423 4.340 0.000 0.000 0.223 217 L C 0.852 177.867 176.870 0.240 0.000 1.132 217 L CA 0.288 55.164 54.840 0.060 0.000 0.850 217 L CB -0.297 41.666 42.059 -0.161 0.000 0.966 217 L HN 0.561 nan 8.230 nan 0.000 0.454 218 G N -0.248 108.645 108.800 0.155 0.000 2.298 218 G HA2 -0.324 3.636 3.960 0.000 0.000 0.287 218 G HA3 -0.324 3.636 3.960 0.000 0.000 0.287 218 G C -0.412 174.499 174.900 0.019 0.000 1.075 218 G CA -0.172 44.975 45.100 0.079 0.000 0.960 218 G HN 0.301 nan 8.290 nan 0.000 0.502 219 Y N -0.305 120.037 120.300 0.070 0.000 2.377 219 Y HA 0.495 5.045 4.550 -0.000 0.000 0.339 219 Y C 1.848 177.823 175.900 0.125 0.000 1.011 219 Y CA 0.179 58.337 58.100 0.096 0.000 1.093 219 Y CB 1.967 40.581 38.460 0.256 0.000 1.201 219 Y HN 0.275 nan 8.280 nan 0.000 0.455 220 T N -2.013 112.655 114.554 0.190 0.000 2.983 220 T HA -0.020 4.330 4.350 0.000 0.000 0.250 220 T C 0.520 175.342 174.700 0.203 0.000 1.037 220 T CA 0.007 62.205 62.100 0.163 0.000 1.142 220 T CB -0.169 68.743 68.868 0.073 0.000 0.876 220 T HN 0.533 nan 8.240 nan 0.000 0.455 221 D N 1.726 122.272 120.400 0.242 0.000 2.752 221 D HA 0.036 4.676 4.640 0.000 0.000 0.225 221 D C 1.336 177.759 176.300 0.205 0.000 1.104 221 D CA 0.616 54.768 54.000 0.253 0.000 0.832 221 D CB 1.010 42.027 40.800 0.361 0.000 1.161 221 D HN 0.396 nan 8.370 nan 0.000 0.505 222 A N 4.828 127.729 122.820 0.135 0.000 1.897 222 A HA -0.179 4.141 4.320 0.000 0.000 0.215 222 A C 1.940 179.555 177.584 0.051 0.000 1.181 222 A CA 0.897 52.966 52.037 0.054 0.000 0.620 222 A CB -0.117 18.910 19.000 0.044 0.000 0.821 222 A HN 0.593 nan 8.150 nan 0.000 0.443 223 Q N -1.514 118.370 119.800 0.141 0.000 2.224 223 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 223 Q C 1.743 177.758 176.000 0.025 0.000 0.970 223 Q CA 1.067 56.948 55.803 0.130 0.000 0.865 223 Q CB -0.436 28.483 28.738 0.301 0.000 0.922 223 Q HN 0.745 nan 8.270 nan 0.000 0.445 224 F N 1.479 121.362 119.950 -0.111 0.000 2.234 224 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 224 F C 1.889 177.492 175.800 -0.330 0.000 1.087 224 F CA 1.412 59.175 58.000 -0.394 0.000 1.340 224 F CB -0.106 38.805 39.000 -0.148 0.000 1.031 224 F HN -0.024 nan 8.300 nan 0.000 0.500 225 T N -0.244 114.126 114.554 -0.306 0.000 2.821 225 T HA -0.144 4.206 4.350 0.000 0.000 0.267 225 T C 1.780 176.295 174.700 -0.308 0.000 1.046 225 T CA 1.261 63.147 62.100 -0.356 0.000 1.139 225 T CB -0.255 68.411 68.868 -0.336 0.000 0.871 225 T HN 0.209 nan 8.240 nan 0.000 0.454 226 E N 0.834 120.907 120.200 -0.212 0.000 2.118 226 E HA -0.088 4.262 4.350 0.000 0.000 0.195 226 E C 2.143 178.618 176.600 -0.209 0.000 0.992 226 E CA 0.799 57.133 56.400 -0.110 0.000 0.804 226 E CB -0.332 29.387 29.700 0.032 0.000 0.741 226 E HN 0.360 nan 8.360 nan 0.000 0.458 227 L N -0.093 120.880 121.223 -0.416 0.000 2.068 227 L HA -0.062 4.278 4.340 0.000 0.000 0.204 227 L C 2.235 178.806 176.870 -0.498 0.000 1.076 227 L CA 1.274 55.705 54.840 -0.683 0.000 0.753 227 L CB -0.517 41.090 42.059 -0.753 0.000 0.910 227 L HN 0.011 nan 8.230 nan 0.000 0.439 228 M N -0.095 119.127 119.600 -0.630 0.000 2.146 228 M HA -0.250 4.230 4.480 0.000 0.000 0.256 228 M C 2.366 178.546 176.300 -0.202 0.000 1.075 228 M CA 1.717 56.707 55.300 -0.517 0.000 1.082 228 M CB -0.678 31.517 32.600 -0.674 0.000 1.355 228 M HN 0.234 nan 8.290 nan 0.000 0.402 229 R N -1.285 119.121 120.500 -0.158 0.000 2.062 229 R HA -0.128 4.212 4.340 0.000 0.000 0.231 229 R C 2.091 178.410 176.300 0.031 0.000 1.136 229 R CA 1.444 57.532 56.100 -0.020 0.000 0.948 229 R CB -0.949 29.338 30.300 -0.021 0.000 0.845 229 R HN 0.314 nan 8.270 nan 0.000 0.430 230 L N 0.240 121.440 121.223 -0.038 0.000 2.005 230 L HA -0.180 4.160 4.340 0.000 0.000 0.207 230 L C 2.116 179.025 176.870 0.066 0.000 1.072 230 L CA 1.669 56.496 54.840 -0.022 0.000 0.744 230 L CB -0.946 41.021 42.059 -0.153 0.000 0.895 230 L HN 0.084 nan 8.230 nan 0.000 0.433 231 Y N 0.095 120.367 120.300 -0.047 0.000 2.014 231 Y HA -0.318 4.232 4.550 -0.000 0.000 0.270 231 Y C 2.405 178.448 175.900 0.239 0.000 1.145 231 Y CA 2.474 60.642 58.100 0.113 0.000 1.106 231 Y CB -0.631 37.822 38.460 -0.012 0.000 0.968 231 Y HN 0.176 nan 8.280 nan 0.000 0.484 232 L N -0.545 120.969 121.223 0.484 0.000 2.197 232 L HA -0.316 4.024 4.340 0.000 0.000 0.215 232 L C 2.208 179.242 176.870 0.272 0.000 1.095 232 L CA 1.885 56.971 54.840 0.410 0.000 0.764 232 L CB -0.787 41.504 42.059 0.387 0.000 0.897 232 L HN 0.363 nan 8.230 nan 0.000 0.436 233 T N -0.103 114.564 114.554 0.188 0.000 2.852 233 T HA -0.055 4.295 4.350 0.000 0.000 0.256 233 T C 1.898 176.650 174.700 0.086 0.000 1.038 233 T CA 1.241 63.400 62.100 0.099 0.000 1.141 233 T CB -0.095 68.818 68.868 0.074 0.000 0.869 233 T HN 0.435 nan 8.240 nan 0.000 0.439 234 I N 0.233 120.839 120.570 0.060 0.000 2.286 234 I HA -0.180 3.990 4.170 0.000 0.000 0.248 234 I C 2.015 178.048 176.117 -0.140 0.000 1.115 234 I CA 1.902 63.185 61.300 -0.029 0.000 1.392 234 I CB -0.641 37.315 38.000 -0.073 0.000 1.065 234 I HN 0.245 nan 8.210 nan 0.000 0.418 235 H N 1.762 120.880 119.070 0.081 0.000 2.502 235 H HA -0.035 4.521 4.556 -0.000 0.000 0.283 235 H C 2.634 178.121 175.328 0.264 0.000 1.015 235 H CA 1.384 57.529 56.048 0.162 0.000 1.298 235 H CB 0.013 29.858 29.762 0.138 0.000 1.411 235 H HN 0.568 nan 8.280 nan 0.000 0.556 236 S N -0.132 115.715 115.700 0.246 0.000 2.389 236 S HA -0.207 4.263 4.470 0.000 0.000 0.229 236 S C 0.775 175.515 174.600 0.232 0.000 1.048 236 S CA 1.779 60.094 58.200 0.191 0.000 1.117 236 S CB -0.110 63.128 63.200 0.063 0.000 1.020 236 S HN 0.355 nan 8.310 nan 0.000 0.430 237 D N -1.027 119.581 120.400 0.346 0.000 2.547 237 D HA 0.533 5.173 4.640 0.000 0.000 0.231 237 D C -1.220 175.417 176.300 0.561 0.000 1.099 237 D CA -0.521 53.745 54.000 0.443 0.000 0.901 237 D CB 1.414 42.477 40.800 0.439 0.000 1.478 237 D HN 0.385 nan 8.370 nan 0.000 0.471 238 H N 2.787 122.007 119.070 0.251 0.000 2.965 238 H HA 0.127 4.683 4.556 0.000 0.000 0.280 238 H C -0.744 174.580 175.328 -0.006 0.000 1.463 238 H CA -0.145 55.984 56.048 0.134 0.000 1.531 238 H CB 0.229 30.081 29.762 0.150 0.000 2.058 238 H HN 0.620 nan 8.280 nan 0.000 0.677 239 E N -0.217 119.912 120.200 -0.117 0.000 9.216 239 E HA -0.168 4.182 4.350 0.000 0.000 0.459 239 E C 0.372 176.538 176.600 -0.722 0.000 1.406 239 E CA 0.921 57.163 56.400 -0.264 0.000 2.442 239 E CB -0.734 28.838 29.700 -0.213 0.000 1.033 239 E HN 0.743 nan 8.360 nan 0.000 0.376 240 G N -0.229 108.007 108.800 -0.940 0.000 3.044 240 G HA2 0.250 4.210 3.960 0.000 0.000 0.223 240 G HA3 0.250 4.210 3.960 0.000 0.000 0.223 240 G C 0.988 175.584 174.900 -0.506 0.000 1.123 240 G CA 0.569 44.908 45.100 -1.268 0.000 0.765 240 G HN 0.560 nan 8.290 nan 0.000 0.546 241 G N 0.788 109.376 108.800 -0.352 0.000 2.848 241 G HA2 0.012 3.972 3.960 0.000 0.000 0.208 241 G HA3 0.012 3.972 3.960 0.000 0.000 0.208 241 G C 0.702 175.541 174.900 -0.103 0.000 1.152 241 G CA 0.160 45.129 45.100 -0.218 0.000 0.789 241 G HN 0.620 nan 8.290 nan 0.000 0.531 242 N N -0.757 117.886 118.700 -0.095 0.000 2.467 242 N HA 0.204 4.944 4.740 0.000 0.000 0.262 242 N C 1.224 176.658 175.510 -0.125 0.000 1.234 242 N CA -0.294 52.703 53.050 -0.090 0.000 0.952 242 N CB 1.217 39.681 38.487 -0.039 0.000 1.158 242 N HN -0.180 nan 8.380 nan 0.000 0.463 243 V N 0.545 120.240 119.914 -0.364 0.000 2.222 243 V HA -0.361 3.759 4.120 0.000 0.000 0.252 243 V C 2.494 178.561 176.094 -0.046 0.000 1.060 243 V CA 2.777 64.926 62.300 -0.251 0.000 1.027 243 V CB -1.353 30.308 31.823 -0.270 0.000 0.644 243 V HN 0.962 nan 8.190 nan 0.000 0.448 244 S N 0.358 116.080 115.700 0.036 0.000 2.402 244 S HA -0.044 4.426 4.470 0.000 0.000 0.229 244 S C 1.976 176.665 174.600 0.147 0.000 1.021 244 S CA 1.243 59.526 58.200 0.138 0.000 0.974 244 S CB -0.348 62.987 63.200 0.225 0.000 0.800 244 S HN 0.622 nan 8.310 nan 0.000 0.484 245 A N 1.546 124.451 122.820 0.141 0.000 1.898 245 A HA -0.025 4.295 4.320 0.000 0.000 0.214 245 A C 2.128 179.865 177.584 0.254 0.000 1.183 245 A CA 1.326 53.480 52.037 0.194 0.000 0.622 245 A CB -1.340 17.655 19.000 -0.008 0.000 0.824 245 A HN 0.794 nan 8.150 nan 0.000 0.444 246 H N -0.650 118.441 119.070 0.036 0.000 2.456 246 H HA -0.102 4.454 4.556 -0.000 0.000 0.296 246 H C 1.818 177.231 175.328 0.142 0.000 1.079 246 H CA 1.442 57.531 56.048 0.068 0.000 1.322 246 H CB 0.273 30.032 29.762 -0.006 0.000 1.388 246 H HN 0.456 nan 8.280 nan 0.000 0.538 247 T N -0.611 114.041 114.554 0.163 0.000 2.851 247 T HA -0.146 4.204 4.350 0.000 0.000 0.262 247 T C 2.292 177.069 174.700 0.128 0.000 1.043 247 T CA 1.261 63.401 62.100 0.066 0.000 1.140 247 T CB -0.239 68.632 68.868 0.006 0.000 0.872 247 T HN 0.495 nan 8.240 nan 0.000 0.446 248 S N 0.703 116.518 115.700 0.192 0.000 2.453 248 S HA -0.124 4.346 4.470 0.000 0.000 0.231 248 S C 1.835 176.575 174.600 0.234 0.000 1.005 248 S CA 1.145 59.469 58.200 0.206 0.000 0.949 248 S CB -0.441 62.911 63.200 0.252 0.000 0.774 248 S HN 0.629 nan 8.310 nan 0.000 0.510 249 H N 0.518 119.711 119.070 0.204 0.000 2.399 249 H HA 0.314 4.870 4.556 -0.000 0.000 0.300 249 H C 1.855 177.302 175.328 0.199 0.000 1.048 249 H CA 1.266 57.457 56.048 0.237 0.000 1.370 249 H CB -0.295 29.664 29.762 0.330 0.000 1.428 249 H HN 0.348 nan 8.280 nan 0.000 0.534 250 L N -0.269 121.112 121.223 0.263 0.000 2.023 250 L HA -0.060 4.280 4.340 0.000 0.000 0.205 250 L C 2.118 179.009 176.870 0.034 0.000 1.073 250 L CA 1.278 56.191 54.840 0.121 0.000 0.745 250 L CB -0.734 41.328 42.059 0.006 0.000 0.900 250 L HN 0.177 nan 8.230 nan 0.000 0.435 251 V N 0.217 120.151 119.914 0.033 0.000 2.343 251 V HA -0.192 3.928 4.120 0.000 0.000 0.247 251 V C 2.347 178.443 176.094 0.004 0.000 1.051 251 V CA 1.873 64.183 62.300 0.016 0.000 1.036 251 V CB -1.185 30.654 31.823 0.026 0.000 0.654 251 V HN 0.662 nan 8.190 nan 0.000 0.451 252 G N -0.862 107.939 108.800 0.002 0.000 2.985 252 G HA2 -0.094 3.866 3.960 0.000 0.000 0.209 252 G HA3 -0.094 3.866 3.960 0.000 0.000 0.209 252 G C 1.624 176.492 174.900 -0.053 0.000 1.165 252 G CA 0.801 45.882 45.100 -0.032 0.000 0.776 252 G HN 0.620 nan 8.290 nan 0.000 0.541 253 S N 0.128 115.798 115.700 -0.050 0.000 2.481 253 S HA 0.255 4.725 4.470 0.000 0.000 0.231 253 S C 2.078 176.678 174.600 -0.001 0.000 0.996 253 S CA 1.017 59.192 58.200 -0.042 0.000 0.942 253 S CB 0.024 63.192 63.200 -0.053 0.000 0.768 253 S HN 0.390 nan 8.310 nan 0.000 0.520 254 A N 0.561 123.373 122.820 -0.013 0.000 2.345 254 A HA 0.642 4.962 4.320 0.000 0.000 0.225 254 A C 1.048 178.608 177.584 -0.040 0.000 1.243 254 A CA -0.147 51.883 52.037 -0.011 0.000 0.875 254 A CB -0.581 18.413 19.000 -0.009 0.000 0.929 254 A HN 0.737 nan 8.150 nan 0.000 0.502 255 L N -0.622 120.571 121.223 -0.050 0.000 4.021 255 L HA -0.148 4.192 4.340 0.000 0.000 0.400 255 L C -0.404 176.429 176.870 -0.062 0.000 1.180 255 L CA -0.010 54.786 54.840 -0.072 0.000 0.904 255 L CB -2.141 39.825 42.059 -0.154 0.000 2.111 255 L HN 0.324 nan 8.230 nan 0.000 0.722 256 S N 0.360 116.019 115.700 -0.069 0.000 2.499 256 S HA 0.409 4.879 4.470 0.000 0.000 0.279 256 S C 0.189 174.746 174.600 -0.072 0.000 1.219 256 S CA -0.506 57.672 58.200 -0.037 0.000 1.062 256 S CB 1.406 64.594 63.200 -0.019 0.000 0.978 256 S HN 0.413 nan 8.310 nan 0.000 0.489 257 D N 2.732 123.136 120.400 0.006 0.000 2.351 257 D HA -0.043 4.597 4.640 0.000 0.000 0.232 257 D C -1.891 174.413 176.300 0.005 0.000 1.275 257 D CA -0.646 53.351 54.000 -0.004 0.000 0.882 257 D CB -0.014 40.915 40.800 0.214 0.000 1.221 257 D HN 0.188 nan 8.370 nan 0.000 0.485 258 P HA -0.038 nan 4.420 nan 0.000 0.236 258 P C 0.455 177.771 177.300 0.026 0.000 1.177 258 P CA 0.944 64.022 63.100 -0.038 0.000 0.773 258 P CB -0.057 31.547 31.700 -0.160 0.000 0.878 259 Y N -1.314 119.009 120.300 0.038 0.000 2.397 259 Y HA 0.056 4.606 4.550 -0.000 0.000 0.292 259 Y C 2.101 178.065 175.900 0.108 0.000 1.115 259 Y CA 0.232 58.386 58.100 0.090 0.000 1.208 259 Y CB -0.435 38.062 38.460 0.062 0.000 1.046 259 Y HN -0.189 nan 8.280 nan 0.000 0.552 260 L N -0.904 120.461 121.223 0.236 0.000 2.270 260 L HA -0.062 4.278 4.340 0.000 0.000 0.210 260 L C 2.033 178.963 176.870 0.100 0.000 1.104 260 L CA 1.382 56.304 54.840 0.137 0.000 0.804 260 L CB -0.352 41.765 42.059 0.098 0.000 0.937 260 L HN 0.022 nan 8.230 nan 0.000 0.450 261 S N -1.753 114.013 115.700 0.110 0.000 2.503 261 S HA -0.015 4.456 4.470 0.000 0.000 0.217 261 S C 1.627 176.303 174.600 0.127 0.000 0.999 261 S CA 0.015 58.270 58.200 0.092 0.000 0.914 261 S CB -0.346 62.903 63.200 0.081 0.000 0.782 261 S HN 0.319 nan 8.310 nan 0.000 0.520 262 F N 2.729 122.688 119.950 0.015 0.000 2.456 262 F HA 0.345 4.872 4.527 0.000 0.000 0.298 262 F C 2.087 177.895 175.800 0.013 0.000 1.104 262 F CA 0.356 58.355 58.000 -0.002 0.000 1.435 262 F CB -0.290 38.676 39.000 -0.057 0.000 1.078 262 F HN 0.219 nan 8.300 nan 0.000 0.546 263 A N -0.728 122.068 122.820 -0.041 0.000 2.147 263 A HA 0.424 4.744 4.320 0.000 0.000 0.211 263 A C 2.098 179.624 177.584 -0.097 0.000 1.160 263 A CA 0.816 52.796 52.037 -0.095 0.000 0.781 263 A CB -0.841 18.180 19.000 0.036 0.000 0.842 263 A HN 0.329 nan 8.150 nan 0.000 0.475 264 A N -0.348 122.436 122.820 -0.061 0.000 1.956 264 A HA 0.466 4.786 4.320 0.000 0.000 0.212 264 A C 2.321 179.861 177.584 -0.074 0.000 1.188 264 A CA 1.154 53.163 52.037 -0.047 0.000 0.675 264 A CB -0.795 18.196 19.000 -0.014 0.000 0.845 264 A HN 0.905 nan 8.150 nan 0.000 0.455 265 A N -0.227 122.539 122.820 -0.089 0.000 2.032 265 A HA -0.185 4.135 4.320 0.000 0.000 0.221 265 A C 2.063 179.554 177.584 -0.156 0.000 1.165 265 A CA 2.017 54.001 52.037 -0.087 0.000 0.645 265 A CB -0.516 18.457 19.000 -0.044 0.000 0.807 265 A HN 0.447 nan 8.150 nan 0.000 0.453 266 M N -0.744 118.690 119.600 -0.276 0.000 2.447 266 M HA -0.023 4.457 4.480 0.000 0.000 0.264 266 M C 1.505 177.725 176.300 -0.134 0.000 1.095 266 M CA 0.836 55.983 55.300 -0.255 0.000 1.125 266 M CB -1.557 30.817 32.600 -0.376 0.000 1.389 266 M HN 0.551 nan 8.290 nan 0.000 0.459 267 N N 0.853 119.492 118.700 -0.102 0.000 2.039 267 N HA -0.124 4.616 4.740 0.000 0.000 0.193 267 N C 1.961 177.453 175.510 -0.029 0.000 1.044 267 N CA 1.344 54.356 53.050 -0.064 0.000 0.847 267 N CB -0.459 37.998 38.487 -0.049 0.000 1.030 267 N HN 0.421 nan 8.380 nan 0.000 0.422 268 G N 1.590 110.389 108.800 -0.003 0.000 2.556 268 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 268 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 268 G C 1.487 176.506 174.900 0.198 0.000 1.156 268 G CA 0.893 46.035 45.100 0.071 0.000 0.766 268 G HN 0.176 nan 8.290 nan 0.000 0.583 269 L N 1.092 122.401 121.223 0.143 0.000 2.072 269 L HA 0.268 4.609 4.340 0.000 0.000 0.205 269 L C 3.082 179.940 176.870 -0.020 0.000 1.079 269 L CA 1.873 56.734 54.840 0.034 0.000 0.752 269 L CB -0.531 41.473 42.059 -0.091 0.000 0.906 269 L HN 0.239 nan 8.230 nan 0.000 0.436 270 A N -0.157 122.642 122.820 -0.034 0.000 2.194 270 A HA -0.025 4.295 4.320 0.000 0.000 0.220 270 A C 1.493 179.052 177.584 -0.041 0.000 1.162 270 A CA 0.909 52.902 52.037 -0.073 0.000 0.674 270 A CB -1.786 17.127 19.000 -0.145 0.000 0.789 270 A HN 0.472 nan 8.150 nan 0.000 0.470 271 G N -0.446 108.367 108.800 0.021 0.000 2.380 271 G HA2 0.345 4.305 3.960 0.000 0.000 0.242 271 G HA3 0.345 4.305 3.960 0.000 0.000 0.242 271 G C -1.114 173.822 174.900 0.059 0.000 1.298 271 G CA -0.559 44.573 45.100 0.053 0.000 0.878 271 G HN 0.168 nan 8.290 nan 0.000 0.542 272 P HA -0.111 nan 4.420 nan 0.000 0.214 272 P C 1.926 179.265 177.300 0.065 0.000 1.163 272 P CA 0.516 63.644 63.100 0.047 0.000 0.883 272 P CB 0.173 31.895 31.700 0.037 0.000 0.788 273 L N -2.072 119.195 121.223 0.074 0.000 2.642 273 L HA -0.113 4.227 4.340 0.000 0.000 0.236 273 L C 2.175 179.142 176.870 0.162 0.000 1.169 273 L CA 1.693 56.584 54.840 0.085 0.000 0.851 273 L CB -1.507 40.590 42.059 0.062 0.000 0.968 273 L HN 0.110 nan 8.230 nan 0.000 0.453 274 H N -2.177 116.918 119.070 0.042 0.000 2.381 274 H HA 0.270 4.826 4.556 -0.000 0.000 0.252 274 H C 1.983 177.385 175.328 0.123 0.000 0.920 274 H CA 0.887 56.981 56.048 0.077 0.000 1.100 274 H CB 0.156 29.966 29.762 0.082 0.000 1.435 274 H HN 0.021 nan 8.280 nan 0.000 0.454 275 G N 0.042 108.807 108.800 -0.058 0.000 2.595 275 G HA2 -0.030 3.930 3.960 0.000 0.000 0.213 275 G HA3 -0.030 3.930 3.960 0.000 0.000 0.213 275 G C 0.865 175.770 174.900 0.008 0.000 1.141 275 G CA 0.118 45.196 45.100 -0.038 0.000 0.806 275 G HN 0.264 nan 8.290 nan 0.000 0.530 276 L N 1.505 122.744 121.223 0.027 0.000 2.650 276 L HA 0.365 4.705 4.340 0.000 0.000 0.235 276 L C 2.583 179.475 176.870 0.035 0.000 1.149 276 L CA 0.450 55.319 54.840 0.048 0.000 0.887 276 L CB -0.186 41.906 42.059 0.054 0.000 1.021 276 L HN 0.246 nan 8.230 nan 0.000 0.441 277 A N -0.349 122.465 122.820 -0.009 0.000 1.903 277 A HA -0.156 4.164 4.320 0.000 0.000 0.213 277 A C 2.116 179.694 177.584 -0.009 0.000 1.185 277 A CA 1.084 53.108 52.037 -0.022 0.000 0.628 277 A CB -0.522 18.434 19.000 -0.074 0.000 0.830 277 A HN 0.482 nan 8.150 nan 0.000 0.446 278 N N -0.049 118.627 118.700 -0.039 0.000 2.132 278 N HA -0.251 4.489 4.740 0.000 0.000 0.191 278 N C 1.733 177.322 175.510 0.131 0.000 1.015 278 N CA 2.475 55.525 53.050 -0.000 0.000 0.864 278 N CB -0.316 38.150 38.487 -0.036 0.000 1.006 278 N HN 0.670 nan 8.380 nan 0.000 0.430 279 Q N -0.284 119.622 119.800 0.176 0.000 2.013 279 Q HA -0.013 4.327 4.340 0.000 0.000 0.195 279 Q C 1.980 178.063 176.000 0.138 0.000 0.974 279 Q CA 1.034 56.951 55.803 0.190 0.000 0.826 279 Q CB -0.166 28.654 28.738 0.136 0.000 0.895 279 Q HN 0.465 nan 8.270 nan 0.000 0.448 280 E N -0.073 120.192 120.200 0.109 0.000 2.136 280 E HA -0.248 4.102 4.350 0.000 0.000 0.202 280 E C 1.984 178.685 176.600 0.167 0.000 1.019 280 E CA 1.592 58.058 56.400 0.110 0.000 0.819 280 E CB -0.037 29.704 29.700 0.070 0.000 0.739 280 E HN 0.101 nan 8.360 nan 0.000 0.458 281 V N 0.654 120.661 119.914 0.155 0.000 2.270 281 V HA -0.240 3.881 4.120 0.000 0.000 0.245 281 V C 2.237 178.525 176.094 0.322 0.000 1.043 281 V CA 1.523 63.961 62.300 0.230 0.000 1.014 281 V CB -0.360 31.546 31.823 0.137 0.000 0.645 281 V HN 0.276 nan 8.190 nan 0.000 0.447 282 L N 1.298 122.659 121.223 0.229 0.000 2.081 282 L HA -0.122 4.218 4.340 0.000 0.000 0.212 282 L C 2.054 179.030 176.870 0.177 0.000 1.080 282 L CA 2.401 57.366 54.840 0.208 0.000 0.754 282 L CB -1.109 41.072 42.059 0.203 0.000 0.893 282 L HN 0.323 nan 8.230 nan 0.000 0.433 283 G N -2.910 105.991 108.800 0.169 0.000 3.124 283 G HA2 -0.191 3.769 3.960 0.000 0.000 0.212 283 G HA3 -0.191 3.769 3.960 0.000 0.000 0.212 283 G C 0.962 175.967 174.900 0.175 0.000 1.181 283 G CA 0.207 45.382 45.100 0.125 0.000 0.803 283 G HN 0.632 nan 8.290 nan 0.000 0.529 284 W N -0.278 121.058 121.300 0.060 0.000 2.735 284 W HA 0.327 4.987 4.660 -0.000 0.000 0.264 284 W C 1.623 178.184 176.519 0.071 0.000 1.233 284 W CA -0.012 57.377 57.345 0.074 0.000 1.408 284 W CB 0.110 29.622 29.460 0.085 0.000 1.038 284 W HN 0.034 nan 8.180 nan 0.000 0.603 285 L N 1.798 123.048 121.223 0.046 0.000 1.937 285 L HA -0.063 4.277 4.340 0.000 0.000 0.213 285 L C 2.746 179.495 176.870 -0.201 0.000 1.077 285 L CA 2.879 57.657 54.840 -0.103 0.000 0.758 285 L CB -1.807 40.321 42.059 0.115 0.000 0.888 285 L HN 0.124 nan 8.230 nan 0.000 0.433 286 A N -0.659 122.120 122.820 -0.068 0.000 1.923 286 A HA -0.381 3.939 4.320 0.000 0.000 0.222 286 A C 2.233 179.746 177.584 -0.119 0.000 1.258 286 A CA 2.771 54.770 52.037 -0.065 0.000 0.670 286 A CB -1.024 17.966 19.000 -0.017 0.000 0.834 286 A HN 0.700 nan 8.150 nan 0.000 0.470 287 Q N -0.544 119.167 119.800 -0.147 0.000 2.050 287 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 287 Q C 2.072 177.921 176.000 -0.252 0.000 0.980 287 Q CA 2.055 57.764 55.803 -0.157 0.000 0.840 287 Q CB -0.539 28.133 28.738 -0.109 0.000 0.898 287 Q HN 0.569 nan 8.270 nan 0.000 0.424 288 L N 1.874 122.838 121.223 -0.433 0.000 1.944 288 L HA -0.265 4.075 4.340 0.000 0.000 0.218 288 L C 2.737 179.354 176.870 -0.421 0.000 1.075 288 L CA 2.693 57.172 54.840 -0.602 0.000 0.767 288 L CB -1.273 40.282 42.059 -0.840 0.000 0.890 288 L HN 0.442 nan 8.230 nan 0.000 0.434 289 Q N -0.113 119.509 119.800 -0.296 0.000 2.404 289 Q HA -0.276 4.064 4.340 0.000 0.000 0.214 289 Q C 1.571 177.487 176.000 -0.141 0.000 0.992 289 Q CA 2.256 57.951 55.803 -0.180 0.000 0.899 289 Q CB -0.047 28.624 28.738 -0.111 0.000 0.921 289 Q HN 0.736 nan 8.270 nan 0.000 0.453 290 K N -1.246 119.065 120.400 -0.148 0.000 2.367 290 K HA 0.320 4.640 4.320 0.000 0.000 0.195 290 K C 0.962 177.494 176.600 -0.113 0.000 1.060 290 K CA 0.338 56.562 56.287 -0.105 0.000 1.022 290 K CB 0.351 32.807 32.500 -0.073 0.000 0.894 290 K HN 0.091 nan 8.250 nan 0.000 0.540 296 G N 0.479 109.271 108.800 -0.013 0.000 2.557 296 G HA2 0.820 4.780 3.960 0.000 0.000 0.292 296 G HA3 0.820 4.780 3.960 0.000 0.000 0.292 296 G C 0.185 175.090 174.900 0.008 0.000 1.237 296 G CA 0.079 45.174 45.100 -0.009 0.000 0.978 296 G HN 1.900 nan 8.290 nan 0.000 0.498 297 A N -0.639 122.190 122.820 0.016 0.000 2.340 297 A HA 0.560 4.880 4.320 0.000 0.000 0.331 297 A C 0.744 178.350 177.584 0.036 0.000 1.140 297 A CA -0.506 51.545 52.037 0.024 0.000 0.801 297 A CB 1.075 20.087 19.000 0.020 0.000 1.234 297 A HN 0.484 nan 8.150 nan 0.000 0.469 298 D N 1.378 121.802 120.400 0.039 0.000 2.315 298 D HA -0.138 4.502 4.640 0.000 0.000 0.211 298 D C 1.914 178.247 176.300 0.056 0.000 0.977 298 D CA 1.718 55.748 54.000 0.050 0.000 0.894 298 D CB -0.102 40.725 40.800 0.046 0.000 0.910 298 D HN 0.611 nan 8.370 nan 0.000 0.490 299 A N 0.765 123.610 122.820 0.041 0.000 1.854 299 A HA -0.126 4.194 4.320 0.000 0.000 0.214 299 A C 2.423 180.034 177.584 0.046 0.000 1.192 299 A CA 1.990 54.047 52.037 0.033 0.000 0.611 299 A CB -0.486 18.523 19.000 0.016 0.000 0.832 299 A HN 0.325 nan 8.150 nan 0.000 0.442 300 S N 0.678 116.408 115.700 0.050 0.000 2.336 300 S HA -0.104 4.366 4.470 0.000 0.000 0.216 300 S C 1.943 176.618 174.600 0.125 0.000 1.032 300 S CA 1.248 59.490 58.200 0.070 0.000 0.973 300 S CB -1.192 62.036 63.200 0.047 0.000 0.888 300 S HN 0.892 nan 8.310 nan 0.000 0.455 301 L N 1.648 122.934 121.223 0.105 0.000 2.043 301 L HA -0.014 4.326 4.340 0.000 0.000 0.212 301 L C 2.441 179.437 176.870 0.209 0.000 1.075 301 L CA 2.085 57.015 54.840 0.150 0.000 0.752 301 L CB -0.924 41.186 42.059 0.084 0.000 0.891 301 L HN 0.204 nan 8.230 nan 0.000 0.432 302 R N -0.404 120.194 120.500 0.163 0.000 2.127 302 R HA -0.189 4.151 4.340 0.000 0.000 0.238 302 R C 1.929 178.396 176.300 0.278 0.000 1.134 302 R CA 1.712 57.932 56.100 0.200 0.000 0.975 302 R CB -0.369 30.027 30.300 0.160 0.000 0.865 302 R HN 0.559 nan 8.270 nan 0.000 0.447 303 D N -0.416 120.101 120.400 0.195 0.000 2.077 303 D HA -0.201 4.439 4.640 0.000 0.000 0.193 303 D C 1.508 177.953 176.300 0.242 0.000 0.989 303 D CA 1.196 55.303 54.000 0.179 0.000 0.831 303 D CB -0.615 40.246 40.800 0.102 0.000 0.979 303 D HN 0.119 nan 8.370 nan 0.000 0.449 304 Y N 1.574 121.947 120.300 0.122 0.000 1.931 304 Y HA -0.326 4.224 4.550 0.000 0.000 0.240 304 Y C 2.493 178.482 175.900 0.149 0.000 1.189 304 Y CA 1.716 59.879 58.100 0.105 0.000 1.059 304 Y CB -0.896 37.602 38.460 0.063 0.000 0.880 304 Y HN 0.001 nan 8.280 nan 0.000 0.507 305 I N -1.616 119.091 120.570 0.227 0.000 2.335 305 I HA -0.374 3.796 4.170 0.000 0.000 0.251 305 I C 2.209 178.356 176.117 0.049 0.000 1.129 305 I CA 1.665 63.058 61.300 0.156 0.000 1.402 305 I CB -0.468 37.636 38.000 0.174 0.000 1.069 305 I HN 0.464 nan 8.210 nan 0.000 0.424 306 W N 1.205 122.495 121.300 -0.018 0.000 2.381 306 W HA -0.180 4.479 4.660 -0.000 0.000 0.301 306 W C 2.548 179.028 176.519 -0.065 0.000 1.205 306 W CA 1.461 58.784 57.345 -0.037 0.000 1.285 306 W CB -0.192 29.256 29.460 -0.020 0.000 1.133 306 W HN 0.078 nan 8.180 nan 0.000 0.521 307 N N -1.017 117.802 118.700 0.197 0.000 2.216 307 N HA -0.132 4.608 4.740 0.000 0.000 0.183 307 N C 1.480 176.957 175.510 -0.056 0.000 1.017 307 N CA 1.657 54.742 53.050 0.060 0.000 0.861 307 N CB -0.229 38.245 38.487 -0.022 0.000 0.986 307 N HN 0.042 nan 8.380 nan 0.000 0.428 308 T N 2.619 117.089 114.554 -0.140 0.000 2.428 308 T HA -0.206 4.144 4.350 0.000 0.000 0.248 308 T C 2.076 176.730 174.700 -0.077 0.000 1.284 308 T CA 1.478 63.515 62.100 -0.106 0.000 1.217 308 T CB -0.711 68.135 68.868 -0.038 0.000 0.864 308 T HN 0.125 nan 8.240 nan 0.000 0.402 309 L N 0.816 121.966 121.223 -0.121 0.000 2.056 309 L HA -0.323 4.017 4.340 0.000 0.000 0.237 309 L C 2.499 179.277 176.870 -0.153 0.000 1.106 309 L CA 2.090 56.817 54.840 -0.189 0.000 0.829 309 L CB -0.822 41.029 42.059 -0.346 0.000 0.924 309 L HN 0.433 nan 8.230 nan 0.000 0.447 310 N N -1.000 117.618 118.700 -0.136 0.000 2.272 310 N HA -0.133 4.607 4.740 0.000 0.000 0.185 310 N C 1.149 176.647 175.510 -0.021 0.000 1.014 310 N CA 0.839 53.858 53.050 -0.051 0.000 0.870 310 N CB 0.044 38.578 38.487 0.079 0.000 0.975 310 N HN 0.214 nan 8.380 nan 0.000 0.433 311 S N -0.345 115.341 115.700 -0.025 0.000 2.840 311 S HA 0.155 4.625 4.470 0.000 0.000 0.235 311 S C 1.206 175.794 174.600 -0.022 0.000 0.968 311 S CA 0.335 58.524 58.200 -0.017 0.000 1.026 311 S CB -0.046 63.142 63.200 -0.019 0.000 0.788 311 S HN 0.598 nan 8.310 nan 0.000 0.487 312 G N 1.477 110.257 108.800 -0.032 0.000 2.238 312 G HA2 -0.338 3.622 3.960 0.000 0.000 0.270 312 G HA3 -0.338 3.622 3.960 0.000 0.000 0.270 312 G C 0.408 175.287 174.900 -0.034 0.000 0.977 312 G CA 0.586 45.666 45.100 -0.034 0.000 0.639 312 G HN 0.452 nan 8.290 nan 0.000 0.544 313 R N -0.898 119.585 120.500 -0.029 0.000 2.738 313 R HA 0.739 5.079 4.340 0.000 0.000 0.275 313 R C 0.310 176.582 176.300 -0.046 0.000 1.121 313 R CA 0.037 56.128 56.100 -0.016 0.000 1.207 313 R CB 0.857 31.171 30.300 0.022 0.000 1.141 313 R HN 0.331 nan 8.270 nan 0.000 0.571 314 V N 0.069 119.955 119.914 -0.047 0.000 3.078 314 V HA 0.384 4.504 4.120 0.000 0.000 0.311 314 V C -1.207 174.791 176.094 -0.161 0.000 1.138 314 V CA -0.871 61.367 62.300 -0.104 0.000 1.007 314 V CB 2.644 34.408 31.823 -0.100 0.000 1.045 314 V HN 0.411 nan 8.190 nan 0.000 0.432 315 V N 5.945 125.702 119.914 -0.261 0.000 2.284 315 V HA 0.330 4.450 4.120 0.000 0.000 0.260 315 V C -2.096 173.700 176.094 -0.495 0.000 1.084 315 V CA -1.748 60.215 62.300 -0.562 0.000 0.894 315 V CB 0.427 31.941 31.823 -0.514 0.000 1.119 315 V HN 0.845 nan 8.190 nan 0.000 0.484 316 P HA -0.005 nan 4.420 nan 0.000 0.264 316 P C 1.080 178.233 177.300 -0.245 0.000 1.156 316 P CA 1.715 64.616 63.100 -0.332 0.000 0.756 316 P CB 0.443 31.941 31.700 -0.336 0.000 0.764 317 G N 1.124 109.835 108.800 -0.148 0.000 2.232 317 G HA2 -0.200 3.760 3.960 0.000 0.000 0.226 317 G HA3 -0.200 3.760 3.960 0.000 0.000 0.226 317 G C -0.379 174.311 174.900 -0.350 0.000 0.996 317 G CA -0.291 44.696 45.100 -0.189 0.000 0.626 317 G HN 0.550 nan 8.290 nan 0.000 0.509 318 Y N -0.148 120.056 120.300 -0.160 0.000 2.570 318 Y HA 0.562 5.112 4.550 0.000 0.000 0.345 318 Y C 0.773 176.588 175.900 -0.142 0.000 1.014 318 Y CA -0.271 57.746 58.100 -0.140 0.000 1.063 318 Y CB 2.361 40.715 38.460 -0.176 0.000 1.272 318 Y HN 1.297 nan 8.280 nan 0.000 0.477 319 G N 2.047 110.875 108.800 0.047 0.000 3.391 319 G HA2 -0.124 3.836 3.960 0.000 0.000 0.683 319 G HA3 -0.124 3.836 3.960 0.000 0.000 0.683 319 G C -1.701 173.194 174.900 -0.008 0.000 1.071 319 G CA -0.852 44.238 45.100 -0.015 0.000 0.904 319 G HN 0.811 nan 8.290 nan 0.000 0.452 320 H N 2.427 121.495 119.070 -0.004 0.000 2.505 320 H HA 0.710 5.266 4.556 0.000 0.000 0.338 320 H C 1.197 176.533 175.328 0.014 0.000 1.057 320 H CA 0.312 56.369 56.048 0.015 0.000 1.202 320 H CB 1.643 31.430 29.762 0.042 0.000 1.466 320 H HN 0.765 nan 8.280 nan 0.000 0.499 321 A N 4.077 127.046 122.820 0.249 0.000 1.908 321 A HA -0.122 4.198 4.320 0.000 0.000 0.218 321 A C 1.646 179.419 177.584 0.315 0.000 1.181 321 A CA 2.230 54.405 52.037 0.229 0.000 0.627 321 A CB -0.209 18.842 19.000 0.086 0.000 0.818 321 A HN 0.460 nan 8.150 nan 0.000 0.445 322 V N -1.104 119.120 119.914 0.517 0.000 3.604 322 V HA 0.257 4.377 4.120 0.000 0.000 0.277 322 V C 0.729 176.760 176.094 -0.104 0.000 1.399 322 V CA -0.199 62.157 62.300 0.092 0.000 1.034 322 V CB 0.010 31.843 31.823 0.017 0.000 0.824 322 V HN 0.455 nan 8.190 nan 0.000 0.439 323 L N 1.714 122.785 121.223 -0.253 0.000 2.315 323 L HA 0.295 4.635 4.340 0.000 0.000 0.283 323 L C 1.502 178.394 176.870 0.038 0.000 1.089 323 L CA 0.042 54.756 54.840 -0.209 0.000 0.833 323 L CB 0.712 42.604 42.059 -0.278 0.000 1.170 323 L HN 0.190 nan 8.230 nan 0.000 0.442 324 R N 2.705 123.218 120.500 0.022 0.000 2.307 324 R HA -0.062 4.278 4.340 0.000 0.000 0.199 324 R C -0.045 176.327 176.300 0.121 0.000 1.000 324 R CA 0.660 56.811 56.100 0.085 0.000 1.023 324 R CB 0.170 30.497 30.300 0.045 0.000 0.908 324 R HN 0.605 nan 8.270 nan 0.000 0.473 325 K N -2.268 118.163 120.400 0.052 0.000 2.234 325 K HA 0.268 4.588 4.320 0.000 0.000 0.263 325 K C -0.831 175.743 176.600 -0.044 0.000 1.006 325 K CA -0.776 55.396 56.287 -0.191 0.000 0.854 325 K CB 0.332 32.678 32.500 -0.257 0.000 1.497 325 K HN -0.360 nan 8.250 nan 0.000 0.417 326 T N 1.808 116.270 114.554 -0.154 0.000 2.779 326 T HA 0.063 4.413 4.350 0.000 0.000 0.296 326 T C -0.709 174.025 174.700 0.056 0.000 0.938 326 T CA 0.110 62.248 62.100 0.063 0.000 1.119 326 T CB 0.140 69.061 68.868 0.088 0.000 0.891 326 T HN 0.557 nan 8.240 nan 0.000 0.526 327 D N 5.100 125.547 120.400 0.079 0.000 2.793 327 D HA -0.065 4.575 4.640 0.000 0.000 0.230 327 D C -1.432 174.925 176.300 0.096 0.000 1.139 327 D CA -1.399 52.646 54.000 0.075 0.000 0.838 327 D CB 0.868 41.726 40.800 0.096 0.000 1.149 327 D HN 0.196 nan 8.370 nan 0.000 0.526 328 P HA 0.059 nan 4.420 nan 0.000 0.253 328 P C 0.483 177.799 177.300 0.027 0.000 1.260 328 P CA 0.298 63.420 63.100 0.038 0.000 0.800 328 P CB 0.173 31.875 31.700 0.003 0.000 1.162 329 R N -2.146 118.373 120.500 0.031 0.000 2.254 329 R HA 0.063 4.403 4.340 0.000 0.000 0.195 329 R C 1.912 178.219 176.300 0.012 0.000 0.957 329 R CA 0.332 56.426 56.100 -0.011 0.000 1.024 329 R CB -0.691 29.573 30.300 -0.061 0.000 0.952 329 R HN 0.196 nan 8.270 nan 0.000 0.484 330 Y N 2.236 122.503 120.300 -0.056 0.000 2.176 330 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 330 Y C 2.218 178.019 175.900 -0.166 0.000 1.122 330 Y CA 1.763 59.824 58.100 -0.065 0.000 1.128 330 Y CB -0.109 38.305 38.460 -0.076 0.000 1.005 330 Y HN -0.153 nan 8.280 nan 0.000 0.509 331 T N -0.359 114.249 114.554 0.091 0.000 2.699 331 T HA -0.282 4.068 4.350 0.000 0.000 0.268 331 T C 2.015 176.660 174.700 -0.093 0.000 1.036 331 T CA 1.529 63.633 62.100 0.007 0.000 1.147 331 T CB -1.083 67.836 68.868 0.084 0.000 0.862 331 T HN 0.513 nan 8.240 nan 0.000 0.446 332 C N 1.314 120.574 119.300 -0.067 0.000 2.432 332 C HA -0.095 4.365 4.460 0.000 0.000 0.277 332 C C 2.939 177.873 174.990 -0.093 0.000 1.249 332 C CA 0.767 59.756 59.018 -0.049 0.000 1.725 332 C CB -1.073 26.661 27.740 -0.009 0.000 2.028 332 C HN 0.629 nan 8.230 nan 0.000 0.477 333 Q N 0.144 119.820 119.800 -0.206 0.000 2.020 333 Q HA -0.198 4.142 4.340 0.000 0.000 0.198 333 Q C 2.262 178.065 176.000 -0.328 0.000 0.974 333 Q CA 1.496 57.168 55.803 -0.219 0.000 0.829 333 Q CB -0.450 28.235 28.738 -0.087 0.000 0.894 333 Q HN 0.642 nan 8.270 nan 0.000 0.433 334 R N 1.505 121.450 120.500 -0.926 0.000 2.140 334 R HA -0.235 4.105 4.340 0.000 0.000 0.250 334 R C 1.951 178.198 176.300 -0.089 0.000 1.150 334 R CA 1.783 57.551 56.100 -0.554 0.000 0.966 334 R CB -0.216 29.730 30.300 -0.590 0.000 0.869 334 R HN 0.239 nan 8.270 nan 0.000 0.445 335 E N -0.822 119.334 120.200 -0.074 0.000 2.171 335 E HA -0.223 4.127 4.350 0.000 0.000 0.197 335 E C 1.557 178.209 176.600 0.088 0.000 0.997 335 E CA 1.510 57.924 56.400 0.025 0.000 0.810 335 E CB -0.141 29.580 29.700 0.035 0.000 0.738 335 E HN 0.439 nan 8.360 nan 0.000 0.467 336 F N 0.489 120.414 119.950 -0.041 0.000 2.188 336 F HA 0.076 4.603 4.527 0.000 0.000 0.289 336 F C 2.277 178.082 175.800 0.008 0.000 1.082 336 F CA 1.084 59.123 58.000 0.064 0.000 1.282 336 F CB -0.400 38.633 39.000 0.054 0.000 1.060 336 F HN -0.064 nan 8.300 nan 0.000 0.493 337 A N 1.420 124.294 122.820 0.090 0.000 1.903 337 A HA -0.233 4.087 4.320 0.000 0.000 0.219 337 A C 2.198 179.437 177.584 -0.575 0.000 1.191 337 A CA 2.301 54.097 52.037 -0.402 0.000 0.638 337 A CB -1.546 16.961 19.000 -0.821 0.000 0.823 337 A HN 0.546 nan 8.150 nan 0.000 0.451 338 L N -1.305 119.704 121.223 -0.355 0.000 2.081 338 L HA -0.228 4.112 4.340 0.000 0.000 0.212 338 L C 2.560 179.259 176.870 -0.285 0.000 1.080 338 L CA 2.063 56.775 54.840 -0.213 0.000 0.754 338 L CB -0.661 41.381 42.059 -0.027 0.000 0.893 338 L HN 0.346 nan 8.230 nan 0.000 0.433 339 K N -1.324 118.853 120.400 -0.371 0.000 2.116 339 K HA -0.049 4.271 4.320 0.000 0.000 0.203 339 K C 1.834 177.717 176.600 -1.195 0.000 1.052 339 K CA 0.809 56.675 56.287 -0.702 0.000 0.952 339 K CB 0.167 32.231 32.500 -0.727 0.000 0.729 339 K HN 0.468 nan 8.250 nan 0.000 0.446 340 H N -0.052 118.770 119.070 -0.414 0.000 2.607 340 H HA 0.051 4.607 4.556 -0.000 0.000 0.293 340 H C 1.150 176.304 175.328 -0.290 0.000 1.262 340 H CA 0.239 56.086 56.048 -0.334 0.000 1.854 340 H CB -0.526 28.963 29.762 -0.455 0.000 1.508 340 H HN -0.023 nan 8.280 nan 0.000 0.613 341 L N 2.074 123.128 121.223 -0.281 0.000 2.803 341 L HA 0.213 4.553 4.340 0.000 0.000 0.241 341 L C -1.786 174.789 176.870 -0.491 0.000 1.404 341 L CA -1.009 53.511 54.840 -0.533 0.000 1.211 341 L CB -0.517 40.825 42.059 -1.194 0.000 1.585 341 L HN 0.072 nan 8.230 nan 0.000 0.430 342 P HA -0.076 nan 4.420 nan 0.000 0.217 342 P C 1.249 178.520 177.300 -0.050 0.000 1.151 342 P CA 1.349 64.291 63.100 -0.264 0.000 0.828 342 P CB 0.101 31.697 31.700 -0.173 0.000 0.788 343 G N 0.024 108.798 108.800 -0.044 0.000 3.474 343 G HA2 0.009 3.969 3.960 0.000 0.000 0.269 343 G HA3 0.009 3.969 3.960 0.000 0.000 0.269 343 G C -0.361 174.555 174.900 0.026 0.000 1.339 343 G CA -0.129 44.980 45.100 0.014 0.000 1.258 343 G HN 0.209 nan 8.290 nan 0.000 0.560 344 D N 0.389 120.818 120.400 0.048 0.000 2.303 344 D HA 0.233 4.873 4.640 0.000 0.000 0.236 344 D C -1.427 174.958 176.300 0.142 0.000 1.068 344 D CA -1.899 52.139 54.000 0.065 0.000 0.830 344 D CB 2.829 43.603 40.800 -0.043 0.000 1.109 344 D HN -0.113 nan 8.370 nan 0.000 0.496 345 P HA -0.275 nan 4.420 nan 0.000 0.212 345 P C 1.573 178.918 177.300 0.076 0.000 1.128 345 P CA 1.435 64.579 63.100 0.073 0.000 0.961 345 P CB 0.024 31.757 31.700 0.054 0.000 0.782 346 M N -2.036 117.617 119.600 0.087 0.000 2.089 346 M HA -0.205 4.275 4.480 0.000 0.000 0.257 346 M C 2.135 178.496 176.300 0.103 0.000 1.071 346 M CA 2.006 57.358 55.300 0.088 0.000 1.096 346 M CB -1.042 31.625 32.600 0.110 0.000 1.330 346 M HN -0.085 nan 8.290 nan 0.000 0.403 347 F N 0.375 120.339 119.950 0.023 0.000 2.084 347 F HA -0.135 4.392 4.527 0.000 0.000 0.296 347 F C 1.964 177.810 175.800 0.077 0.000 1.111 347 F CA 1.705 59.726 58.000 0.036 0.000 1.224 347 F CB -0.518 38.492 39.000 0.017 0.000 0.991 347 F HN 0.007 nan 8.300 nan 0.000 0.471 348 K N 0.437 120.819 120.400 -0.030 0.000 2.052 348 K HA -0.282 4.038 4.320 0.000 0.000 0.215 348 K C 2.031 178.547 176.600 -0.139 0.000 1.053 348 K CA 2.161 58.397 56.287 -0.086 0.000 0.934 348 K CB -1.170 31.368 32.500 0.064 0.000 0.717 348 K HN 0.348 nan 8.250 nan 0.000 0.450 349 L N 1.319 122.506 121.223 -0.059 0.000 1.956 349 L HA -0.223 4.117 4.340 0.000 0.000 0.216 349 L C 2.332 179.200 176.870 -0.005 0.000 1.073 349 L CA 1.486 56.315 54.840 -0.019 0.000 0.762 349 L CB -0.666 41.391 42.059 -0.003 0.000 0.889 349 L HN -0.049 nan 8.230 nan 0.000 0.433 350 V N 0.186 120.077 119.914 -0.039 0.000 2.223 350 V HA -0.469 3.651 4.120 0.000 0.000 0.253 350 V C 2.748 178.855 176.094 0.022 0.000 1.061 350 V CA 2.490 64.794 62.300 0.006 0.000 1.035 350 V CB -1.500 30.244 31.823 -0.132 0.000 0.653 350 V HN 0.709 nan 8.190 nan 0.000 0.454 351 A N -1.614 121.044 122.820 -0.270 0.000 1.940 351 A HA -0.403 3.917 4.320 0.000 0.000 0.221 351 A C 2.172 179.822 177.584 0.109 0.000 1.190 351 A CA 2.709 54.668 52.037 -0.131 0.000 0.647 351 A CB -0.712 18.058 19.000 -0.384 0.000 0.821 351 A HN 0.700 nan 8.150 nan 0.000 0.457 352 Q N -1.268 118.570 119.800 0.062 0.000 2.170 352 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 352 Q C 1.843 177.935 176.000 0.153 0.000 0.976 352 Q CA 0.909 56.773 55.803 0.102 0.000 0.858 352 Q CB -0.156 28.622 28.738 0.068 0.000 0.907 352 Q HN 0.541 nan 8.270 nan 0.000 0.433 353 L N -0.413 120.932 121.223 0.204 0.000 2.127 353 L HA -0.237 4.103 4.340 0.000 0.000 0.211 353 L C 1.926 178.948 176.870 0.254 0.000 1.089 353 L CA 1.777 56.763 54.840 0.243 0.000 0.757 353 L CB -1.238 41.046 42.059 0.374 0.000 0.899 353 L HN 0.394 nan 8.230 nan 0.000 0.434 354 Y N 0.155 120.581 120.300 0.210 0.000 2.395 354 Y HA -0.196 4.354 4.550 -0.000 0.000 0.293 354 Y C 2.702 178.714 175.900 0.187 0.000 1.123 354 Y CA 1.257 59.515 58.100 0.264 0.000 1.227 354 Y CB 0.310 38.983 38.460 0.356 0.000 1.012 354 Y HN 0.117 nan 8.280 nan 0.000 0.552 355 K N 0.094 120.564 120.400 0.116 0.000 2.099 355 K HA -0.031 4.289 4.320 0.000 0.000 0.203 355 K C 1.731 178.335 176.600 0.007 0.000 1.047 355 K CA 1.113 57.416 56.287 0.027 0.000 0.963 355 K CB -0.081 32.467 32.500 0.080 0.000 0.759 355 K HN 0.282 nan 8.250 nan 0.000 0.451 356 I N 0.863 121.450 120.570 0.029 0.000 2.094 356 I HA -0.265 3.905 4.170 0.000 0.000 0.234 356 I C 2.242 178.325 176.117 -0.056 0.000 1.063 356 I CA 0.813 62.123 61.300 0.018 0.000 1.328 356 I CB -0.288 37.746 38.000 0.058 0.000 1.058 356 I HN -0.071 nan 8.210 nan 0.000 0.400 357 V N 1.557 121.394 119.914 -0.128 0.000 2.242 357 V HA -0.290 3.830 4.120 0.000 0.000 0.257 357 V C -0.346 175.527 176.094 -0.367 0.000 1.073 357 V CA 2.645 64.757 62.300 -0.314 0.000 1.058 357 V CB -2.201 29.248 31.823 -0.623 0.000 0.664 357 V HN 0.337 nan 8.190 nan 0.000 0.451 358 P HA -0.098 nan 4.420 nan 0.000 0.215 358 P C 1.160 178.232 177.300 -0.380 0.000 1.153 358 P CA 1.708 64.529 63.100 -0.466 0.000 0.853 358 P CB -0.162 31.285 31.700 -0.421 0.000 0.788 359 N N -0.761 117.813 118.700 -0.211 0.000 2.062 359 N HA -0.108 4.632 4.740 0.000 0.000 0.191 359 N C 1.679 177.107 175.510 -0.136 0.000 1.042 359 N CA 1.289 54.264 53.050 -0.126 0.000 0.845 359 N CB -1.274 37.189 38.487 -0.040 0.000 1.024 359 N HN -0.115 nan 8.380 nan 0.000 0.424 360 V N 1.166 120.998 119.914 -0.138 0.000 2.317 360 V HA -0.235 3.885 4.120 0.000 0.000 0.251 360 V C 2.209 178.136 176.094 -0.278 0.000 1.065 360 V CA 1.460 63.653 62.300 -0.178 0.000 1.049 360 V CB -0.821 30.890 31.823 -0.188 0.000 0.651 360 V HN 0.336 nan 8.190 nan 0.000 0.450 361 L N -1.123 119.927 121.223 -0.288 0.000 2.056 361 L HA -0.141 4.199 4.340 0.000 0.000 0.207 361 L C 2.435 179.154 176.870 -0.251 0.000 1.078 361 L CA 1.368 56.026 54.840 -0.302 0.000 0.749 361 L CB -0.252 41.596 42.059 -0.352 0.000 0.901 361 L HN 0.323 nan 8.230 nan 0.000 0.433 362 L N -0.272 120.812 121.223 -0.231 0.000 2.109 362 L HA -0.172 4.168 4.340 0.000 0.000 0.207 362 L C 2.400 179.196 176.870 -0.123 0.000 1.086 362 L CA 1.455 56.196 54.840 -0.166 0.000 0.760 362 L CB -0.836 41.145 42.059 -0.130 0.000 0.910 362 L HN 0.272 nan 8.230 nan 0.000 0.437 363 E N -0.447 119.679 120.200 -0.124 0.000 2.012 363 E HA -0.256 4.094 4.350 0.000 0.000 0.197 363 E C 1.622 178.148 176.600 -0.123 0.000 1.007 363 E CA 1.219 57.567 56.400 -0.087 0.000 0.816 363 E CB -0.085 29.593 29.700 -0.037 0.000 0.762 363 E HN 0.452 nan 8.360 nan 0.000 0.451 364 Q N -0.178 119.486 119.800 -0.227 0.000 2.291 364 Q HA 0.076 4.416 4.340 0.000 0.000 0.211 364 Q C -0.184 175.692 176.000 -0.207 0.000 0.925 364 Q CA 0.244 55.876 55.803 -0.286 0.000 0.949 364 Q CB 0.019 28.429 28.738 -0.547 0.000 1.015 364 Q HN 0.513 nan 8.270 nan 0.000 0.477 365 G N 1.118 109.827 108.800 -0.151 0.000 2.334 365 G HA2 -0.200 3.760 3.960 0.000 0.000 0.279 365 G HA3 -0.200 3.760 3.960 0.000 0.000 0.279 365 G C -0.057 174.768 174.900 -0.125 0.000 0.918 365 G CA 0.452 45.481 45.100 -0.117 0.000 1.314 365 G HN 0.432 nan 8.290 nan 0.000 0.463 366 A N -0.173 122.559 122.820 -0.147 0.000 3.370 366 A HA 0.935 5.255 4.320 0.000 0.000 0.295 366 A C 0.547 178.046 177.584 -0.142 0.000 1.030 366 A CA 0.702 52.658 52.037 -0.134 0.000 0.883 366 A CB 0.259 19.168 19.000 -0.151 0.000 1.191 366 A HN 2.065 nan 8.150 nan 0.000 0.507 367 A N 0.091 122.841 122.820 -0.117 0.000 3.884 367 A HA 0.948 5.268 4.320 0.000 0.000 0.170 367 A C 1.425 178.961 177.584 -0.080 0.000 0.825 367 A CA 0.493 52.453 52.037 -0.128 0.000 0.978 367 A CB -0.604 18.319 19.000 -0.128 0.000 1.566 367 A HN 2.223 nan 8.150 nan 0.000 0.770 368 A N -0.950 121.833 122.820 -0.062 0.000 3.870 368 A HA -0.223 4.097 4.320 0.000 0.000 0.246 368 A C 0.476 178.098 177.584 0.064 0.000 0.669 368 A CA 1.908 53.950 52.037 0.008 0.000 1.221 368 A CB -1.972 17.038 19.000 0.018 0.000 1.199 368 A HN 1.763 nan 8.150 nan 0.000 0.685 369 N N -0.765 117.940 118.700 0.008 0.000 2.690 369 N HA 0.399 5.139 4.740 0.000 0.000 0.255 369 N C -2.962 172.444 175.510 -0.174 0.000 1.195 369 N CA -0.934 52.145 53.050 0.048 0.000 0.790 369 N CB 1.455 40.047 38.487 0.174 0.000 1.216 369 N HN 0.224 nan 8.380 nan 0.000 0.528 370 P HA 0.265 nan 4.420 nan 0.000 0.263 370 P C -0.781 175.955 177.300 -0.939 0.000 1.448 370 P CA -0.098 62.502 63.100 -0.833 0.000 0.983 370 P CB -0.439 30.596 31.700 -1.107 0.000 1.481 371 W N 1.964 123.332 121.300 0.113 0.000 2.516 371 W HA 0.499 5.159 4.660 0.000 0.000 0.343 371 W C -2.203 174.327 176.519 0.018 0.000 1.094 371 W CA -2.774 54.640 57.345 0.115 0.000 1.250 371 W CB -0.480 29.017 29.460 0.062 0.000 1.308 371 W HN -0.206 nan 8.180 nan 0.000 0.588 372 P HA 0.146 nan 4.420 nan 0.000 0.276 372 P C -0.312 176.817 177.300 -0.285 0.000 1.252 372 P CA -0.077 62.631 63.100 -0.654 0.000 0.802 372 P CB 1.089 31.965 31.700 -1.373 0.000 1.035 373 N N -0.254 118.337 118.700 -0.182 0.000 2.737 373 N HA 0.179 4.919 4.740 0.000 0.000 0.292 373 N C 1.205 176.799 175.510 0.139 0.000 1.367 373 N CA -0.028 53.025 53.050 0.006 0.000 0.818 373 N CB -0.474 37.998 38.487 -0.025 0.000 1.109 373 N HN 0.094 nan 8.380 nan 0.000 0.466 374 V N -0.008 119.951 119.914 0.075 0.000 3.455 374 V HA 0.105 4.225 4.120 0.000 0.000 0.250 374 V C 0.921 177.060 176.094 0.076 0.000 1.230 374 V CA 0.499 62.850 62.300 0.085 0.000 1.105 374 V CB -0.218 31.599 31.823 -0.009 0.000 0.850 374 V HN 0.245 nan 8.190 nan 0.000 0.461 375 D N 1.771 122.173 120.400 0.004 0.000 2.218 375 D HA -0.073 4.567 4.640 0.000 0.000 0.204 375 D C 2.188 178.492 176.300 0.007 0.000 0.976 375 D CA 1.552 55.535 54.000 -0.028 0.000 0.853 375 D CB -0.136 40.607 40.800 -0.094 0.000 0.939 375 D HN 0.444 nan 8.370 nan 0.000 0.481 376 A N 0.577 123.413 122.820 0.025 0.000 1.851 376 A HA -0.247 4.073 4.320 0.000 0.000 0.216 376 A C 2.105 179.680 177.584 -0.015 0.000 1.195 376 A CA 1.483 53.554 52.037 0.056 0.000 0.622 376 A CB -0.883 18.195 19.000 0.131 0.000 0.831 376 A HN 0.292 nan 8.150 nan 0.000 0.444 377 H N 0.451 119.539 119.070 0.031 0.000 2.387 377 H HA -0.107 4.449 4.556 0.000 0.000 0.299 377 H C 2.632 177.974 175.328 0.023 0.000 1.090 377 H CA 2.021 58.018 56.048 -0.084 0.000 1.332 377 H CB -0.013 29.498 29.762 -0.417 0.000 1.386 377 H HN 0.672 nan 8.280 nan 0.000 0.516 378 S N -0.789 114.965 115.700 0.090 0.000 2.317 378 S HA -0.054 4.416 4.470 0.000 0.000 0.212 378 S C 2.543 177.196 174.600 0.090 0.000 1.030 378 S CA 0.752 59.033 58.200 0.135 0.000 0.970 378 S CB -1.152 62.132 63.200 0.139 0.000 0.928 378 S HN 0.403 nan 8.310 nan 0.000 0.451 379 G N 1.986 110.819 108.800 0.055 0.000 2.545 379 G HA2 -0.235 3.725 3.960 0.000 0.000 0.222 379 G HA3 -0.235 3.725 3.960 0.000 0.000 0.222 379 G C 1.446 176.440 174.900 0.156 0.000 1.126 379 G CA 1.514 46.675 45.100 0.102 0.000 0.754 379 G HN 0.510 nan 8.290 nan 0.000 0.583 380 V N 0.564 120.549 119.914 0.118 0.000 2.332 380 V HA -0.136 3.984 4.120 0.000 0.000 0.248 380 V C 2.750 178.976 176.094 0.220 0.000 1.055 380 V CA 1.293 63.673 62.300 0.133 0.000 1.038 380 V CB -0.470 31.366 31.823 0.023 0.000 0.651 380 V HN 0.222 nan 8.190 nan 0.000 0.450 381 L N -1.020 120.341 121.223 0.231 0.000 2.162 381 L HA 0.058 4.398 4.340 0.000 0.000 0.205 381 L C 2.264 179.393 176.870 0.432 0.000 1.086 381 L CA 1.293 56.355 54.840 0.371 0.000 0.778 381 L CB -1.257 40.995 42.059 0.321 0.000 0.928 381 L HN 0.231 nan 8.230 nan 0.000 0.446 382 L N -0.602 120.754 121.223 0.222 0.000 2.042 382 L HA -0.272 4.068 4.340 0.000 0.000 0.210 382 L C 2.634 179.632 176.870 0.212 0.000 1.076 382 L CA 1.552 56.473 54.840 0.135 0.000 0.749 382 L CB -0.392 41.571 42.059 -0.159 0.000 0.893 382 L HN 0.467 nan 8.230 nan 0.000 0.432 383 Q N -0.928 119.021 119.800 0.248 0.000 2.172 383 Q HA -0.248 4.092 4.340 0.000 0.000 0.200 383 Q C 2.141 178.253 176.000 0.186 0.000 0.964 383 Q CA 1.425 57.361 55.803 0.222 0.000 0.855 383 Q CB -0.093 28.781 28.738 0.226 0.000 0.918 383 Q HN 0.505 nan 8.270 nan 0.000 0.444 384 Y N -0.190 120.168 120.300 0.097 0.000 2.274 384 Y HA -0.236 4.314 4.550 -0.000 0.000 0.290 384 Y C 1.146 176.923 175.900 -0.206 0.000 1.145 384 Y CA 1.433 59.504 58.100 -0.049 0.000 1.203 384 Y CB -0.437 37.975 38.460 -0.080 0.000 0.984 384 Y HN 0.114 nan 8.280 nan 0.000 0.533 385 Y N 0.201 120.482 120.300 -0.031 0.000 2.561 385 Y HA 0.156 4.706 4.550 -0.000 0.000 0.291 385 Y C 2.011 177.726 175.900 -0.308 0.000 1.141 385 Y CA 1.058 58.990 58.100 -0.280 0.000 1.303 385 Y CB -0.169 38.181 38.460 -0.183 0.000 1.015 385 Y HN 0.275 nan 8.280 nan 0.000 0.547 386 G N 0.290 109.042 108.800 -0.080 0.000 2.130 386 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 386 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 386 G C 0.278 175.211 174.900 0.055 0.000 0.999 386 G CA -0.006 45.075 45.100 -0.033 0.000 0.686 386 G HN 0.285 nan 8.290 nan 0.000 0.515 387 M N 2.632 122.247 119.600 0.025 0.000 3.117 387 M HA 0.355 4.835 4.480 0.000 0.000 0.292 387 M C 1.805 178.226 176.300 0.201 0.000 1.357 387 M CA 0.551 55.900 55.300 0.083 0.000 1.463 387 M CB 0.183 32.752 32.600 -0.051 0.000 1.105 387 M HN 0.375 nan 8.290 nan 0.000 0.553 388 T N -0.520 114.094 114.554 0.100 0.000 3.043 388 T HA 0.056 4.406 4.350 0.000 0.000 0.263 388 T C 0.392 175.030 174.700 -0.104 0.000 1.094 388 T CA 0.442 62.564 62.100 0.037 0.000 1.127 388 T CB -0.134 68.732 68.868 -0.002 0.000 0.905 388 T HN 0.627 nan 8.240 nan 0.000 0.490 389 E N 2.653 122.771 120.200 -0.136 0.000 2.214 389 E HA 0.084 4.434 4.350 0.000 0.000 0.291 389 E C 1.412 177.775 176.600 -0.395 0.000 1.137 389 E CA -0.157 55.994 56.400 -0.415 0.000 1.175 389 E CB -0.240 28.933 29.700 -0.879 0.000 1.071 389 E HN 0.611 nan 8.360 nan 0.000 0.467 390 M N 1.497 120.708 119.600 -0.648 0.000 2.267 390 M HA -0.270 4.210 4.480 0.000 0.000 0.263 390 M C 1.061 177.013 176.300 -0.581 0.000 1.063 390 M CA 1.736 56.364 55.300 -1.120 0.000 1.090 390 M CB -0.120 31.664 32.600 -1.361 0.000 1.392 390 M HN 0.403 nan 8.290 nan 0.000 0.422 391 N N -0.044 118.507 118.700 -0.248 0.000 2.007 391 N HA -0.268 4.472 4.740 0.000 0.000 0.197 391 N C 1.770 177.322 175.510 0.070 0.000 1.050 391 N CA 1.993 54.999 53.050 -0.074 0.000 0.856 391 N CB -0.519 37.929 38.487 -0.064 0.000 1.050 391 N HN 0.473 nan 8.380 nan 0.000 0.423 392 Y N 1.020 121.330 120.300 0.016 0.000 2.283 392 Y HA -0.318 4.232 4.550 -0.000 0.000 0.285 392 Y C 1.713 177.793 175.900 0.301 0.000 1.176 392 Y CA 1.308 59.514 58.100 0.177 0.000 1.229 392 Y CB -0.348 38.226 38.460 0.190 0.000 0.975 392 Y HN 0.198 nan 8.280 nan 0.000 0.537 393 Y N 0.350 120.710 120.300 0.099 0.000 2.133 393 Y HA -0.380 4.170 4.550 0.000 0.000 0.279 393 Y C 2.631 178.539 175.900 0.012 0.000 1.209 393 Y CA 1.921 60.044 58.100 0.038 0.000 1.152 393 Y CB -1.553 36.946 38.460 0.066 0.000 0.961 393 Y HN 0.197 nan 8.280 nan 0.000 0.512 394 T N -1.165 113.526 114.554 0.228 0.000 3.007 394 T HA -0.071 4.279 4.350 0.000 0.000 0.270 394 T C 2.128 176.860 174.700 0.053 0.000 1.107 394 T CA 1.059 63.267 62.100 0.178 0.000 1.118 394 T CB -0.676 68.295 68.868 0.172 0.000 0.889 394 T HN 0.170 nan 8.240 nan 0.000 0.506 395 V N 1.230 121.066 119.914 -0.130 0.000 2.307 395 V HA -0.094 4.026 4.120 0.000 0.000 0.245 395 V C 2.445 178.430 176.094 -0.181 0.000 1.045 395 V CA 1.033 63.187 62.300 -0.244 0.000 1.024 395 V CB -0.839 30.705 31.823 -0.466 0.000 0.651 395 V HN 0.288 nan 8.190 nan 0.000 0.449 396 L N -0.423 120.655 121.223 -0.242 0.000 2.021 396 L HA -0.214 4.126 4.340 0.000 0.000 0.215 396 L C 2.251 179.241 176.870 0.200 0.000 1.074 396 L CA 2.187 56.980 54.840 -0.078 0.000 0.760 396 L CB -1.150 40.734 42.059 -0.292 0.000 0.889 396 L HN 0.461 nan 8.230 nan 0.000 0.433 397 F N -0.152 119.845 119.950 0.078 0.000 2.502 397 F HA 0.048 4.575 4.527 0.000 0.000 0.298 397 F C 1.990 177.855 175.800 0.109 0.000 1.111 397 F CA 0.949 59.003 58.000 0.090 0.000 1.445 397 F CB -0.495 38.471 39.000 -0.058 0.000 1.081 397 F HN 0.023 nan 8.300 nan 0.000 0.558 398 G N -0.262 108.502 108.800 -0.060 0.000 2.492 398 G HA2 -0.074 3.886 3.960 0.000 0.000 0.214 398 G HA3 -0.074 3.886 3.960 0.000 0.000 0.214 398 G C 1.602 176.576 174.900 0.124 0.000 1.147 398 G CA 0.779 45.824 45.100 -0.092 0.000 0.809 398 G HN 0.283 nan 8.290 nan 0.000 0.533 399 V N 0.949 120.927 119.914 0.108 0.000 2.515 399 V HA -0.139 3.981 4.120 0.000 0.000 0.250 399 V C 2.922 179.111 176.094 0.159 0.000 1.058 399 V CA 2.130 64.489 62.300 0.099 0.000 1.064 399 V CB 0.020 31.805 31.823 -0.063 0.000 0.675 399 V HN 0.457 nan 8.190 nan 0.000 0.461 400 S N -0.211 115.596 115.700 0.179 0.000 2.371 400 S HA -0.107 4.363 4.470 0.000 0.000 0.221 400 S C 2.160 176.838 174.600 0.131 0.000 1.036 400 S CA 0.595 58.930 58.200 0.224 0.000 0.965 400 S CB -0.234 63.163 63.200 0.328 0.000 0.845 400 S HN 0.368 nan 8.310 nan 0.000 0.475 401 R N 1.957 122.480 120.500 0.038 0.000 2.249 401 R HA 0.172 4.512 4.340 0.000 0.000 0.230 401 R C 1.922 178.295 176.300 0.121 0.000 1.121 401 R CA 1.192 57.312 56.100 0.034 0.000 0.997 401 R CB -1.511 28.673 30.300 -0.194 0.000 0.867 401 R HN 0.479 nan 8.270 nan 0.000 0.465 402 A N 0.786 123.664 122.820 0.097 0.000 1.837 402 A HA -0.207 4.113 4.320 0.000 0.000 0.216 402 A C 2.134 179.618 177.584 -0.166 0.000 1.210 402 A CA 1.897 53.836 52.037 -0.163 0.000 0.632 402 A CB -0.978 17.767 19.000 -0.425 0.000 0.843 402 A HN 0.331 nan 8.150 nan 0.000 0.448 403 L N -0.828 120.300 121.223 -0.158 0.000 2.149 403 L HA -0.314 4.026 4.340 0.000 0.000 0.223 403 L C 2.529 179.488 176.870 0.149 0.000 1.089 403 L CA 1.739 56.563 54.840 -0.027 0.000 0.800 403 L CB -1.057 41.022 42.059 0.034 0.000 0.897 403 L HN 0.543 nan 8.230 nan 0.000 0.443 404 G N -1.663 107.215 108.800 0.131 0.000 2.595 404 G HA2 0.008 3.968 3.960 0.000 0.000 0.213 404 G HA3 0.008 3.968 3.960 0.000 0.000 0.213 404 G C 1.485 176.517 174.900 0.220 0.000 1.141 404 G CA 0.408 45.616 45.100 0.179 0.000 0.806 404 G HN 0.161 nan 8.290 nan 0.000 0.530 405 V N 0.670 120.712 119.914 0.214 0.000 2.871 405 V HA 0.134 4.254 4.120 0.000 0.000 0.256 405 V C 2.485 178.680 176.094 0.170 0.000 1.082 405 V CA 0.943 63.404 62.300 0.269 0.000 1.105 405 V CB -0.014 31.991 31.823 0.303 0.000 0.713 405 V HN 0.310 nan 8.190 nan 0.000 0.473 406 L N -0.804 120.467 121.223 0.079 0.000 2.354 406 L HA 0.170 4.510 4.340 0.000 0.000 0.212 406 L C 2.414 179.340 176.870 0.094 0.000 1.091 406 L CA 1.155 56.005 54.840 0.016 0.000 0.828 406 L CB -0.563 41.410 42.059 -0.144 0.000 0.973 406 L HN 0.358 nan 8.230 nan 0.000 0.461 407 A N -0.459 122.449 122.820 0.147 0.000 2.169 407 A HA -0.136 4.184 4.320 0.000 0.000 0.212 407 A C 2.045 179.724 177.584 0.158 0.000 1.153 407 A CA 0.876 53.006 52.037 0.154 0.000 0.756 407 A CB -0.031 19.014 19.000 0.074 0.000 0.813 407 A HN 0.379 nan 8.150 nan 0.000 0.471 408 Q N -1.366 118.474 119.800 0.068 0.000 2.402 408 Q HA 0.164 4.504 4.340 0.000 0.000 0.231 408 Q C 1.591 177.672 176.000 0.135 0.000 0.888 408 Q CA 0.310 56.124 55.803 0.018 0.000 0.938 408 Q CB -0.252 28.185 28.738 -0.502 0.000 1.086 408 Q HN 0.285 nan 8.270 nan 0.000 0.543 409 L N 0.852 122.146 121.223 0.117 0.000 1.990 409 L HA -0.140 4.200 4.340 0.000 0.000 0.213 409 L C 1.948 178.852 176.870 0.056 0.000 1.072 409 L CA 1.836 56.738 54.840 0.104 0.000 0.755 409 L CB -1.018 41.078 42.059 0.063 0.000 0.889 409 L HN 0.436 nan 8.230 nan 0.000 0.432 410 I N -1.988 118.602 120.570 0.033 0.000 2.145 410 I HA -0.415 3.755 4.170 0.000 0.000 0.244 410 I C 2.338 178.393 176.117 -0.103 0.000 1.075 410 I CA 2.089 63.375 61.300 -0.025 0.000 1.332 410 I CB -0.389 37.549 38.000 -0.103 0.000 1.033 410 I HN 0.381 nan 8.210 nan 0.000 0.410 411 W N 0.800 122.045 121.300 -0.092 0.000 2.378 411 W HA -0.191 4.469 4.660 -0.000 0.000 0.313 411 W C 3.018 179.288 176.519 -0.416 0.000 1.197 411 W CA 1.483 58.701 57.345 -0.211 0.000 1.304 411 W CB -0.563 28.791 29.460 -0.177 0.000 1.148 411 W HN 0.042 nan 8.180 nan 0.000 0.494 412 S N 0.338 115.994 115.700 -0.073 0.000 2.374 412 S HA -0.255 4.215 4.470 0.000 0.000 0.227 412 S C 1.583 175.947 174.600 -0.394 0.000 1.037 412 S CA 1.470 59.372 58.200 -0.496 0.000 1.024 412 S CB -0.583 62.869 63.200 0.419 0.000 0.861 412 S HN 0.126 nan 8.310 nan 0.000 0.456 413 R N 1.446 121.899 120.500 -0.078 0.000 2.152 413 R HA 0.169 4.509 4.340 0.000 0.000 0.232 413 R C 2.232 178.560 176.300 0.047 0.000 1.117 413 R CA 1.166 57.300 56.100 0.057 0.000 0.981 413 R CB -0.742 29.623 30.300 0.109 0.000 0.870 413 R HN 0.517 nan 8.270 nan 0.000 0.451 414 A N -0.410 122.344 122.820 -0.109 0.000 1.901 414 A HA 0.077 4.397 4.320 0.000 0.000 0.210 414 A C 1.721 179.198 177.584 -0.178 0.000 1.208 414 A CA 0.480 52.410 52.037 -0.179 0.000 0.644 414 A CB -0.194 18.507 19.000 -0.499 0.000 0.863 414 A HN 0.219 nan 8.150 nan 0.000 0.454 415 L N 0.010 121.040 121.223 -0.322 0.000 2.610 415 L HA 0.225 4.565 4.340 0.000 0.000 0.232 415 L C 1.237 177.980 176.870 -0.211 0.000 1.149 415 L CA 0.418 55.087 54.840 -0.286 0.000 0.872 415 L CB -0.855 40.988 42.059 -0.360 0.000 0.992 415 L HN 0.485 nan 8.230 nan 0.000 0.447 416 G N 0.579 109.259 108.800 -0.199 0.000 2.387 416 G HA2 -0.270 3.690 3.960 0.000 0.000 0.270 416 G HA3 -0.270 3.690 3.960 0.000 0.000 0.270 416 G C -0.410 174.633 174.900 0.239 0.000 0.957 416 G CA -0.505 44.619 45.100 0.040 0.000 1.352 416 G HN 0.059 nan 8.290 nan 0.000 0.457 417 F N 2.551 122.586 119.950 0.141 0.000 2.391 417 F HA 0.453 4.981 4.527 0.000 0.000 0.359 417 F C -0.593 175.263 175.800 0.093 0.000 1.122 417 F CA -2.987 55.083 58.000 0.118 0.000 1.120 417 F CB 0.889 39.964 39.000 0.124 0.000 1.142 417 F HN 0.224 nan 8.300 nan 0.000 0.483 418 P HA 0.106 nan 4.420 nan 0.000 0.293 418 P C -0.429 176.948 177.300 0.127 0.000 1.298 418 P CA -0.669 62.538 63.100 0.178 0.000 0.757 418 P CB 0.751 32.535 31.700 0.140 0.000 1.262 419 L N 0.333 121.612 121.223 0.094 0.000 2.628 419 L HA -0.043 4.297 4.340 0.000 0.000 0.274 419 L C 0.818 177.727 176.870 0.065 0.000 1.209 419 L CA 0.598 55.477 54.840 0.065 0.000 0.930 419 L CB -1.132 40.965 42.059 0.062 0.000 1.183 419 L HN 0.386 nan 8.230 nan 0.000 0.492 420 E N 5.668 125.908 120.200 0.066 0.000 2.376 420 E HA 0.142 4.492 4.350 0.000 0.000 0.266 420 E C -0.258 176.386 176.600 0.073 0.000 1.009 420 E CA -0.079 56.376 56.400 0.091 0.000 0.902 420 E CB 0.443 30.235 29.700 0.152 0.000 0.972 420 E HN 0.503 nan 8.360 nan 0.000 0.439 421 R N 5.179 125.716 120.500 0.063 0.000 2.984 421 R HA 0.245 4.585 4.340 0.000 0.000 0.252 421 R C -2.546 173.777 176.300 0.039 0.000 1.842 421 R CA -1.408 54.721 56.100 0.048 0.000 1.389 421 R CB 0.773 31.098 30.300 0.042 0.000 1.454 421 R HN 0.484 nan 8.270 nan 0.000 0.578 422 P HA 0.205 nan 4.420 nan 0.000 0.285 422 P C -1.019 176.291 177.300 0.017 0.000 1.259 422 P CA -0.663 62.455 63.100 0.030 0.000 0.794 422 P CB 1.284 33.007 31.700 0.038 0.000 0.940 423 K N 2.035 122.440 120.400 0.008 0.000 2.412 423 K HA 0.258 4.578 4.320 0.000 0.000 0.281 423 K C 0.288 176.882 176.600 -0.009 0.000 1.027 423 K CA -0.211 56.077 56.287 0.001 0.000 0.989 423 K CB 0.166 32.665 32.500 -0.001 0.000 0.935 423 K HN 0.563 nan 8.250 nan 0.000 0.475 424 S N 4.210 119.904 115.700 -0.010 0.000 2.672 424 S HA 0.448 4.918 4.470 0.000 0.000 0.276 424 S C 0.305 174.886 174.600 -0.031 0.000 1.207 424 S CA -0.874 57.315 58.200 -0.020 0.000 1.002 424 S CB 0.848 64.040 63.200 -0.013 0.000 0.998 424 S HN 0.679 nan 8.310 nan 0.000 0.542 425 M N 1.323 120.893 119.600 -0.050 0.000 2.544 425 M HA 0.604 5.084 4.480 0.000 0.000 0.239 425 M C -0.356 175.913 176.300 -0.052 0.000 1.030 425 M CA -0.578 54.680 55.300 -0.069 0.000 1.193 425 M CB 1.557 34.111 32.600 -0.076 0.000 1.346 425 M HN 1.037 nan 8.290 nan 0.000 0.651 426 S N -1.658 114.006 115.700 -0.060 0.000 2.709 426 S HA 0.147 4.618 4.470 0.000 0.000 0.305 426 S C -0.217 174.381 174.600 -0.005 0.000 0.974 426 S CA -0.578 57.609 58.200 -0.021 0.000 0.837 426 S CB 0.382 63.579 63.200 -0.005 0.000 1.032 426 S HN 0.671 nan 8.310 nan 0.000 0.461 427 T N 2.229 116.811 114.554 0.047 0.000 2.674 427 T HA -0.108 4.242 4.350 0.000 0.000 0.265 427 T C 1.075 175.817 174.700 0.071 0.000 1.039 427 T CA 2.325 64.492 62.100 0.111 0.000 1.150 427 T CB -0.948 68.029 68.868 0.183 0.000 0.864 427 T HN 0.873 nan 8.240 nan 0.000 0.427 428 D N 1.212 121.641 120.400 0.049 0.000 2.263 428 D HA 0.018 4.658 4.640 0.000 0.000 0.208 428 D C 2.112 178.427 176.300 0.024 0.000 0.971 428 D CA 0.837 54.857 54.000 0.034 0.000 0.867 428 D CB -0.838 39.979 40.800 0.027 0.000 0.929 428 D HN 0.491 nan 8.370 nan 0.000 0.492 429 G N 0.364 109.174 108.800 0.016 0.000 2.403 429 G HA2 -0.119 3.841 3.960 0.000 0.000 0.216 429 G HA3 -0.119 3.841 3.960 0.000 0.000 0.216 429 G C 1.560 176.464 174.900 0.006 0.000 1.154 429 G CA 0.167 45.271 45.100 0.007 0.000 0.784 429 G HN 0.258 nan 8.290 nan 0.000 0.538 430 L N 0.011 121.239 121.223 0.008 0.000 2.095 430 L HA 0.190 4.530 4.340 0.000 0.000 0.204 430 L C 2.755 179.645 176.870 0.034 0.000 1.080 430 L CA 0.328 55.176 54.840 0.013 0.000 0.759 430 L CB -0.199 41.865 42.059 0.008 0.000 0.914 430 L HN 0.130 nan 8.230 nan 0.000 0.439 431 I N -0.022 120.576 120.570 0.047 0.000 2.264 431 I HA -0.333 3.837 4.170 0.000 0.000 0.248 431 I C 2.633 178.767 176.117 0.028 0.000 1.111 431 I CA 1.331 62.658 61.300 0.045 0.000 1.382 431 I CB -0.272 37.755 38.000 0.045 0.000 1.060 431 I HN 0.246 nan 8.210 nan 0.000 0.418 432 A N 0.390 123.223 122.820 0.022 0.000 2.015 432 A HA -0.071 4.249 4.320 0.000 0.000 0.219 432 A C 1.414 179.006 177.584 0.013 0.000 1.163 432 A CA 0.500 52.546 52.037 0.016 0.000 0.646 432 A CB -0.504 18.504 19.000 0.013 0.000 0.806 432 A HN 0.386 nan 8.150 nan 0.000 0.448 433 L N 0.000 121.230 121.223 0.012 0.000 2.949 433 L HA 0.000 4.340 4.340 0.000 0.000 0.249 433 L CA 0.000 54.845 54.840 0.008 0.000 0.813 433 L CB 0.000 42.061 42.059 0.003 0.000 0.961 433 L HN 0.000 nan 8.230 nan 0.000 0.502