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 3gfg_1_A DATA FIRST_RESID 7 DATA SEQUENCE GRRKVDTIKV GILGYGLSGS VFHGPLLDVL DEYQISKIMT SRTEEVKRDF DATA SEQUENCE PDAEVVHELE EITNDPAIEL VIVTTPSGLH YEHTMACIQA GKHVVMEKPM DATA SEQUENCE TATAEEGETL KRAADEKGVL LSVYHNRRWD NDFLTIKKLI SEGSLEDINT DATA SEQUENCE YQVSYNRYRP EVXXXXXXXX XXATGTLYDL GSHIIDQTLH LFGMPKAVTA DATA SEQUENCE NVMAQRENAE TVDYFHLTLD YGKLQAILYG GSIVPANGPR YQIHGKDSSF DATA SEQUENCE IKYGIDGQED ALRAGRKPED DSWGADVPEF YGKLTTIRGS DKKTETIPSV DATA SEQUENCE NGSYLTYYRK IAESIREGAA LPVTAEEGIN VIRIIEAAME SSKEKRTIML 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.909 3.960 -0.085 0.000 0.244 7 G C 0.000 174.899 174.900 -0.002 0.000 0.946 7 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 8 R N 0.333 120.831 120.500 -0.004 0.000 2.538 8 R HA 0.542 4.831 4.340 -0.085 0.000 0.282 8 R C 0.602 176.897 176.300 -0.007 0.000 1.009 8 R CA 0.888 56.984 56.100 -0.006 0.000 1.063 8 R CB 0.249 30.545 30.300 -0.007 0.000 0.945 8 R HN 0.881 nan 8.270 nan 0.000 0.414 9 R N 2.274 122.769 120.500 -0.009 0.000 2.846 9 R HA 0.299 4.588 4.340 -0.085 0.000 0.263 9 R C -0.699 175.594 176.300 -0.013 0.000 1.080 9 R CA -0.825 55.270 56.100 -0.010 0.000 0.961 9 R CB 0.404 30.698 30.300 -0.009 0.000 1.231 9 R HN 0.695 nan 8.270 nan 0.000 0.465 10 K N 1.237 121.629 120.400 -0.014 0.000 2.530 10 K HA 0.127 4.396 4.320 -0.085 0.000 0.280 10 K C 0.160 176.748 176.600 -0.021 0.000 1.004 10 K CA 0.632 56.910 56.287 -0.016 0.000 1.071 10 K CB 0.223 32.714 32.500 -0.015 0.000 0.876 10 K HN 0.701 nan 8.250 nan 0.000 0.487 11 V N 2.460 122.359 119.914 -0.025 0.000 2.284 11 V HA 0.219 4.288 4.120 -0.085 0.000 0.260 11 V C -0.608 175.464 176.094 -0.037 0.000 1.084 11 V CA -0.831 61.449 62.300 -0.034 0.000 0.894 11 V CB 0.149 31.948 31.823 -0.040 0.000 1.119 11 V HN 0.786 nan 8.190 nan 0.000 0.484 12 D N 3.296 123.675 120.400 -0.035 0.000 2.506 12 D HA 0.443 5.031 4.640 -0.085 0.000 0.272 12 D C 0.633 176.903 176.300 -0.051 0.000 1.214 12 D CA -0.164 53.815 54.000 -0.036 0.000 1.067 12 D CB 0.309 41.093 40.800 -0.027 0.000 1.117 12 D HN 0.647 nan 8.370 nan 0.000 0.578 13 T N -2.059 112.467 114.554 -0.047 0.000 2.940 13 T HA 0.247 4.546 4.350 -0.085 0.000 0.309 13 T C 0.703 175.369 174.700 -0.056 0.000 1.056 13 T CA -0.648 61.415 62.100 -0.061 0.000 1.137 13 T CB -0.202 68.647 68.868 -0.031 0.000 0.976 13 T HN 0.317 nan 8.240 nan 0.000 0.547 14 I N 3.196 123.711 120.570 -0.092 0.000 2.587 14 I HA 0.099 4.218 4.170 -0.085 0.000 0.284 14 I C 0.873 177.014 176.117 0.040 0.000 1.134 14 I CA -0.179 61.102 61.300 -0.033 0.000 1.410 14 I CB 0.335 38.292 38.000 -0.073 0.000 1.392 14 I HN 0.393 nan 8.210 nan 0.000 0.545 15 K N 6.700 127.113 120.400 0.023 0.000 2.285 15 K HA 0.409 4.678 4.320 -0.085 0.000 0.286 15 K C -0.608 175.994 176.600 0.004 0.000 1.072 15 K CA -0.401 55.887 56.287 0.002 0.000 0.913 15 K CB 1.311 33.798 32.500 -0.022 0.000 1.067 15 K HN 0.274 nan 8.250 nan 0.000 0.479 16 V N 1.417 121.320 119.914 -0.019 0.000 2.547 16 V HA 0.576 4.645 4.120 -0.085 0.000 0.299 16 V C 0.640 176.668 176.094 -0.111 0.000 1.040 16 V CA -0.979 61.291 62.300 -0.050 0.000 0.913 16 V CB 1.974 33.745 31.823 -0.087 0.000 0.992 16 V HN 0.839 nan 8.190 nan 0.000 0.449 17 G N 3.920 112.655 108.800 -0.109 0.000 2.470 17 G HA2 0.732 4.641 3.960 -0.085 0.000 0.320 17 G HA3 0.732 4.641 3.960 -0.085 0.000 0.320 17 G C -0.949 173.862 174.900 -0.148 0.000 1.245 17 G CA -0.535 44.484 45.100 -0.135 0.000 0.935 17 G HN 0.588 nan 8.290 nan 0.000 0.476 18 I N 2.385 122.854 120.570 -0.168 0.000 2.378 18 I HA 0.284 4.403 4.170 -0.085 0.000 0.291 18 I C -0.321 175.722 176.117 -0.124 0.000 0.992 18 I CA -0.633 60.576 61.300 -0.151 0.000 1.154 18 I CB 1.915 39.834 38.000 -0.135 0.000 1.315 18 I HN 0.116 nan 8.210 nan 0.000 0.448 19 L N 6.142 127.294 121.223 -0.119 0.000 2.260 19 L HA 0.678 4.966 4.340 -0.085 0.000 0.289 19 L C 0.623 177.474 176.870 -0.032 0.000 1.057 19 L CA -0.371 54.405 54.840 -0.107 0.000 0.811 19 L CB 0.772 42.734 42.059 -0.162 0.000 1.184 19 L HN 0.907 nan 8.230 nan 0.000 0.429 20 G N 2.201 111.008 108.800 0.011 0.000 2.777 20 G HA2 -0.264 3.644 3.960 -0.085 0.000 0.686 20 G HA3 -0.264 3.644 3.960 -0.085 0.000 0.686 20 G C -1.240 173.756 174.900 0.160 0.000 1.177 20 G CA -0.611 44.534 45.100 0.075 0.000 0.775 20 G HN 0.622 nan 8.290 nan 0.000 0.613 21 Y N 2.201 122.495 120.300 -0.010 0.000 2.685 21 Y HA 0.507 5.006 4.550 -0.084 0.000 0.284 21 Y C 1.159 177.060 175.900 0.000 0.000 0.944 21 Y CA 0.459 58.557 58.100 -0.004 0.000 1.107 21 Y CB 0.114 38.575 38.460 0.001 0.000 1.188 21 Y HN 1.008 nan 8.280 nan 0.000 0.635 22 G N -0.128 108.637 108.800 -0.058 0.000 2.714 22 G HA2 0.132 4.040 3.960 -0.085 0.000 0.197 22 G HA3 0.132 4.040 3.960 -0.085 0.000 0.197 22 G C 0.722 175.494 174.900 -0.215 0.000 1.449 22 G CA -0.080 44.962 45.100 -0.098 0.000 1.065 22 G HN 0.280 nan 8.290 nan 0.000 0.575 23 L N 0.210 121.320 121.223 -0.188 0.000 1.978 23 L HA -0.163 4.126 4.340 -0.085 0.000 0.218 23 L C 3.064 179.655 176.870 -0.466 0.000 1.075 23 L CA 2.837 57.476 54.840 -0.334 0.000 0.767 23 L CB -0.913 41.006 42.059 -0.233 0.000 0.890 23 L HN 0.420 nan 8.230 nan 0.000 0.434 24 S N -0.394 115.211 115.700 -0.159 0.000 2.351 24 S HA -0.169 4.249 4.470 -0.085 0.000 0.220 24 S C 1.882 176.547 174.600 0.107 0.000 1.035 24 S CA 1.317 59.591 58.200 0.125 0.000 1.031 24 S CB -1.254 62.114 63.200 0.279 0.000 0.928 24 S HN 0.718 nan 8.310 nan 0.000 0.433 25 G N 1.230 110.015 108.800 -0.024 0.000 2.421 25 G HA2 -0.222 3.686 3.960 -0.085 0.000 0.216 25 G HA3 -0.222 3.686 3.960 -0.085 0.000 0.216 25 G C 1.700 176.477 174.900 -0.206 0.000 1.171 25 G CA 1.485 46.561 45.100 -0.041 0.000 0.775 25 G HN 0.664 nan 8.290 nan 0.000 0.543 26 S N -0.690 114.630 115.700 -0.633 0.000 2.446 26 S HA 0.113 4.532 4.470 -0.085 0.000 0.225 26 S C 1.965 176.385 174.600 -0.300 0.000 1.016 26 S CA 1.237 58.946 58.200 -0.818 0.000 0.943 26 S CB 0.268 62.821 63.200 -1.080 0.000 0.786 26 S HN 0.121 nan 8.310 nan 0.000 0.508 27 V N -0.534 119.203 119.914 -0.296 0.000 3.013 27 V HA 0.326 4.394 4.120 -0.085 0.000 0.238 27 V C 1.538 177.637 176.094 0.009 0.000 1.161 27 V CA 0.413 62.581 62.300 -0.219 0.000 1.170 27 V CB -0.444 31.116 31.823 -0.438 0.000 0.917 27 V HN 0.402 nan 8.190 nan 0.000 0.478 28 F N -0.519 119.457 119.950 0.043 0.000 2.619 28 F HA 0.262 4.739 4.527 -0.083 0.000 0.293 28 F C 2.197 177.893 175.800 -0.173 0.000 1.119 28 F CA 0.518 58.518 58.000 -0.001 0.000 1.445 28 F CB -0.404 38.587 39.000 -0.014 0.000 1.119 28 F HN 0.241 nan 8.300 nan 0.000 0.573 29 H N -1.870 117.280 119.070 0.133 0.000 2.258 29 H HA 0.261 4.765 4.556 -0.085 0.000 0.250 29 H C 2.370 177.668 175.328 -0.050 0.000 0.908 29 H CA 0.896 56.936 56.048 -0.012 0.000 1.096 29 H CB -0.555 29.137 29.762 -0.117 0.000 1.422 29 H HN 0.168 nan 8.280 nan 0.000 0.469 30 G N 2.523 111.433 108.800 0.184 0.000 2.513 30 G HA2 -0.218 3.691 3.960 -0.085 0.000 0.219 30 G HA3 -0.218 3.691 3.960 -0.085 0.000 0.219 30 G C -0.826 174.267 174.900 0.322 0.000 1.160 30 G CA 0.810 46.098 45.100 0.314 0.000 0.767 30 G HN 0.336 nan 8.290 nan 0.000 0.571 31 P HA 0.052 nan 4.420 nan 0.000 0.218 31 P C 2.085 179.405 177.300 0.033 0.000 1.152 31 P CA 0.483 63.639 63.100 0.094 0.000 0.826 31 P CB -0.034 31.706 31.700 0.068 0.000 0.790 32 L N -1.249 119.991 121.223 0.028 0.000 1.976 32 L HA -0.180 4.108 4.340 -0.085 0.000 0.209 32 L C 2.446 179.262 176.870 -0.090 0.000 1.071 32 L CA 1.551 56.385 54.840 -0.011 0.000 0.746 32 L CB -1.390 40.730 42.059 0.101 0.000 0.890 32 L HN -0.070 nan 8.230 nan 0.000 0.432 33 L N -0.104 120.970 121.223 -0.249 0.000 2.051 33 L HA -0.299 3.990 4.340 -0.085 0.000 0.214 33 L C 2.286 179.133 176.870 -0.038 0.000 1.076 33 L CA 1.677 56.312 54.840 -0.343 0.000 0.758 33 L CB -0.722 41.030 42.059 -0.512 0.000 0.890 33 L HN 0.354 nan 8.230 nan 0.000 0.433 34 D N -0.072 120.389 120.400 0.102 0.000 2.149 34 D HA -0.161 4.427 4.640 -0.085 0.000 0.198 34 D C 2.021 178.371 176.300 0.083 0.000 0.990 34 D CA 1.423 55.541 54.000 0.195 0.000 0.839 34 D CB 0.141 41.080 40.800 0.232 0.000 0.948 34 D HN 0.243 nan 8.370 nan 0.000 0.460 35 V N -1.299 118.630 119.914 0.026 0.000 3.129 35 V HA 0.173 4.242 4.120 -0.085 0.000 0.259 35 V C 0.863 176.973 176.094 0.027 0.000 1.116 35 V CA 0.200 62.499 62.300 -0.001 0.000 1.127 35 V CB -0.751 31.033 31.823 -0.065 0.000 0.742 35 V HN 0.028 nan 8.190 nan 0.000 0.474 36 L N 1.767 123.034 121.223 0.073 0.000 2.261 36 L HA 0.384 4.672 4.340 -0.085 0.000 0.289 36 L C 1.133 178.070 176.870 0.111 0.000 1.059 36 L CA -0.304 54.607 54.840 0.120 0.000 0.816 36 L CB 0.778 42.986 42.059 0.248 0.000 1.191 36 L HN 0.090 nan 8.230 nan 0.000 0.431 37 D N 2.015 122.443 120.400 0.046 0.000 2.228 37 D HA -0.188 4.400 4.640 -0.085 0.000 0.203 37 D C 1.486 177.770 176.300 -0.025 0.000 0.988 37 D CA 1.444 55.453 54.000 0.015 0.000 0.864 37 D CB 0.294 41.093 40.800 -0.002 0.000 0.928 37 D HN 0.627 nan 8.370 nan 0.000 0.469 38 E N -0.817 119.331 120.200 -0.088 0.000 2.333 38 E HA -0.111 4.188 4.350 -0.085 0.000 0.198 38 E C -0.098 176.271 176.600 -0.386 0.000 1.007 38 E CA 0.648 56.883 56.400 -0.275 0.000 0.845 38 E CB -0.021 29.406 29.700 -0.456 0.000 0.766 38 E HN 0.385 nan 8.360 nan 0.000 0.507 39 Y N -0.112 120.169 120.300 -0.031 0.000 2.468 39 Y HA 0.442 4.941 4.550 -0.085 0.000 0.342 39 Y C -0.084 175.783 175.900 -0.055 0.000 1.021 39 Y CA -0.954 57.114 58.100 -0.053 0.000 1.079 39 Y CB 1.692 40.096 38.460 -0.094 0.000 1.226 39 Y HN -0.258 nan 8.280 nan 0.000 0.460 40 Q N 2.563 122.425 119.800 0.102 0.000 2.305 40 Q HA 0.535 4.824 4.340 -0.085 0.000 0.271 40 Q C -1.680 174.293 176.000 -0.045 0.000 1.046 40 Q CA -0.706 55.109 55.803 0.021 0.000 0.798 40 Q CB 1.678 30.418 28.738 0.004 0.000 1.286 40 Q HN 0.745 nan 8.270 nan 0.000 0.435 41 I N 2.774 123.263 120.570 -0.136 0.000 2.291 41 I HA 0.110 4.228 4.170 -0.085 0.000 0.292 41 I C 0.778 176.778 176.117 -0.195 0.000 1.064 41 I CA 0.161 61.305 61.300 -0.260 0.000 1.269 41 I CB 1.336 38.986 38.000 -0.583 0.000 1.418 41 I HN 0.641 nan 8.210 nan 0.000 0.485 42 S N 4.525 120.136 115.700 -0.149 0.000 2.404 42 S HA 0.155 4.574 4.470 -0.085 0.000 0.223 42 S C 0.572 175.087 174.600 -0.142 0.000 1.040 42 S CA 0.714 58.844 58.200 -0.117 0.000 0.957 42 S CB 0.146 63.294 63.200 -0.087 0.000 0.826 42 S HN 0.528 nan 8.310 nan 0.000 0.491 43 K N 0.462 120.760 120.400 -0.170 0.000 2.498 43 K HA 0.576 4.845 4.320 -0.085 0.000 0.254 43 K C -1.603 174.871 176.600 -0.209 0.000 0.933 43 K CA -0.302 55.879 56.287 -0.175 0.000 0.806 43 K CB 2.297 34.711 32.500 -0.143 0.000 1.301 43 K HN 0.032 nan 8.250 nan 0.000 0.432 44 I N 2.843 123.280 120.570 -0.223 0.000 2.497 44 I HA 0.261 4.379 4.170 -0.085 0.000 0.284 44 I C -0.521 175.478 176.117 -0.198 0.000 1.060 44 I CA -0.608 60.556 61.300 -0.227 0.000 1.071 44 I CB 1.880 39.681 38.000 -0.333 0.000 1.216 44 I HN 0.525 nan 8.210 nan 0.000 0.442 45 M N 6.790 126.296 119.600 -0.156 0.000 2.266 45 M HA 0.297 4.725 4.480 -0.085 0.000 0.340 45 M C -0.526 175.732 176.300 -0.071 0.000 1.486 45 M CA 1.018 56.236 55.300 -0.137 0.000 1.209 45 M CB 0.208 32.723 32.600 -0.141 0.000 1.714 45 M HN 0.785 nan 8.290 nan 0.000 0.459 46 T N 1.454 115.972 114.554 -0.061 0.000 2.770 46 T HA 0.285 4.584 4.350 -0.085 0.000 0.323 46 T C 0.137 174.883 174.700 0.077 0.000 1.683 46 T CA -0.140 61.977 62.100 0.027 0.000 1.024 46 T CB 1.048 69.947 68.868 0.052 0.000 1.557 46 T HN 0.656 nan 8.240 nan 0.000 0.494 47 S N 0.927 116.701 115.700 0.122 0.000 2.539 47 S HA 0.274 4.693 4.470 -0.085 0.000 0.221 47 S C 0.606 175.272 174.600 0.110 0.000 0.987 47 S CA -0.506 57.788 58.200 0.157 0.000 0.929 47 S CB -0.117 63.151 63.200 0.113 0.000 0.832 47 S HN 0.621 nan 8.310 nan 0.000 0.492 48 R N 2.051 122.611 120.500 0.100 0.000 4.390 48 R HA 0.285 4.574 4.340 -0.085 0.000 0.229 48 R C 0.480 176.818 176.300 0.063 0.000 1.674 48 R CA 0.021 56.181 56.100 0.100 0.000 1.526 48 R CB -0.518 29.881 30.300 0.165 0.000 1.418 48 R HN 0.260 nan 8.270 nan 0.000 0.790 49 T N 0.977 115.563 114.554 0.053 0.000 2.699 49 T HA -0.173 4.126 4.350 -0.085 0.000 0.268 49 T C 1.516 176.224 174.700 0.014 0.000 1.036 49 T CA 1.341 63.455 62.100 0.024 0.000 1.147 49 T CB 0.070 68.967 68.868 0.050 0.000 0.862 49 T HN 0.409 nan 8.240 nan 0.000 0.446 50 E N 0.979 121.198 120.200 0.032 0.000 2.158 50 E HA -0.033 4.266 4.350 -0.085 0.000 0.191 50 E C 2.190 178.814 176.600 0.039 0.000 0.982 50 E CA 0.748 57.165 56.400 0.029 0.000 0.823 50 E CB -0.228 29.489 29.700 0.029 0.000 0.766 50 E HN 0.597 nan 8.360 nan 0.000 0.468 51 E N 0.462 120.705 120.200 0.071 0.000 2.106 51 E HA -0.092 4.207 4.350 -0.085 0.000 0.192 51 E C 2.128 178.804 176.600 0.128 0.000 0.984 51 E CA 0.688 57.162 56.400 0.123 0.000 0.806 51 E CB 0.185 30.003 29.700 0.196 0.000 0.750 51 E HN -0.021 nan 8.360 nan 0.000 0.458 52 V N 1.216 121.138 119.914 0.014 0.000 2.307 52 V HA -0.211 3.858 4.120 -0.085 0.000 0.245 52 V C 2.232 178.319 176.094 -0.011 0.000 1.045 52 V CA 1.320 63.552 62.300 -0.114 0.000 1.024 52 V CB -0.348 31.303 31.823 -0.286 0.000 0.651 52 V HN 0.143 nan 8.190 nan 0.000 0.449 53 K N 0.028 120.421 120.400 -0.011 0.000 2.152 53 K HA -0.194 4.075 4.320 -0.085 0.000 0.206 53 K C 2.283 178.881 176.600 -0.002 0.000 1.048 53 K CA 1.463 57.749 56.287 -0.001 0.000 0.933 53 K CB -0.326 32.173 32.500 -0.001 0.000 0.721 53 K HN 0.388 nan 8.250 nan 0.000 0.447 54 R N 0.721 121.220 120.500 -0.001 0.000 2.055 54 R HA -0.114 4.175 4.340 -0.085 0.000 0.228 54 R C 1.438 177.696 176.300 -0.070 0.000 1.143 54 R CA 1.818 57.907 56.100 -0.019 0.000 0.945 54 R CB -0.031 30.269 30.300 0.000 0.000 0.841 54 R HN 0.069 nan 8.270 nan 0.000 0.429 55 D N -0.503 119.842 120.400 -0.092 0.000 2.123 55 D HA -0.088 4.501 4.640 -0.085 0.000 0.200 55 D C 0.018 175.952 176.300 -0.611 0.000 0.976 55 D CA 1.195 54.993 54.000 -0.336 0.000 0.831 55 D CB 0.136 40.763 40.800 -0.287 0.000 0.974 55 D HN 0.153 nan 8.370 nan 0.000 0.469 56 F N -0.276 119.659 119.950 -0.025 0.000 2.550 56 F HA 0.304 4.779 4.527 -0.086 0.000 0.348 56 F C -1.807 173.958 175.800 -0.058 0.000 1.219 56 F CA -2.023 55.948 58.000 -0.047 0.000 1.203 56 F CB 1.874 40.827 39.000 -0.078 0.000 1.436 56 F HN -0.209 nan 8.300 nan 0.000 0.541 57 P HA -0.150 nan 4.420 nan 0.000 0.220 57 P C 0.574 177.893 177.300 0.032 0.000 1.144 57 P CA 1.469 64.588 63.100 0.031 0.000 0.800 57 P CB 0.291 31.996 31.700 0.010 0.000 0.772 58 D N -1.932 118.499 120.400 0.053 0.000 2.395 58 D HA 0.210 4.798 4.640 -0.085 0.000 0.213 58 D C 0.478 176.778 176.300 0.001 0.000 1.110 58 D CA -0.040 53.974 54.000 0.023 0.000 0.835 58 D CB -0.111 40.703 40.800 0.024 0.000 0.965 58 D HN 0.040 nan 8.370 nan 0.000 0.505 59 A N 0.724 123.543 122.820 -0.001 0.000 2.331 59 A HA 0.314 4.583 4.320 -0.085 0.000 0.283 59 A C 0.278 177.814 177.584 -0.080 0.000 1.142 59 A CA -0.452 51.546 52.037 -0.066 0.000 0.812 59 A CB 0.608 19.535 19.000 -0.122 0.000 1.074 59 A HN 0.056 nan 8.150 nan 0.000 0.497 60 E N 2.171 122.314 120.200 -0.095 0.000 2.316 60 E HA 0.398 4.697 4.350 -0.085 0.000 0.275 60 E C -0.916 175.596 176.600 -0.147 0.000 1.029 60 E CA -0.348 55.991 56.400 -0.102 0.000 0.871 60 E CB 0.746 30.393 29.700 -0.089 0.000 1.022 60 E HN 0.402 nan 8.360 nan 0.000 0.418 61 V N 5.367 125.186 119.914 -0.159 0.000 2.567 61 V HA 0.313 4.382 4.120 -0.085 0.000 0.289 61 V C 0.139 176.030 176.094 -0.338 0.000 1.049 61 V CA -0.384 61.778 62.300 -0.231 0.000 0.969 61 V CB 1.233 32.940 31.823 -0.193 0.000 0.995 61 V HN 0.582 nan 8.190 nan 0.000 0.471 62 V N 1.835 121.495 119.914 -0.423 0.000 3.102 62 V HA 0.631 4.700 4.120 -0.085 0.000 0.312 62 V C 0.076 175.820 176.094 -0.583 0.000 1.135 62 V CA -0.508 61.505 62.300 -0.478 0.000 1.022 62 V CB 2.196 33.878 31.823 -0.235 0.000 1.056 62 V HN 0.794 nan 8.190 nan 0.000 0.436 63 H N 0.647 119.692 119.070 -0.042 0.000 2.800 63 H HA 0.322 4.826 4.556 -0.086 0.000 0.257 63 H C 0.233 175.543 175.328 -0.030 0.000 0.967 63 H CA 0.714 56.744 56.048 -0.031 0.000 1.192 63 H CB 0.978 30.729 29.762 -0.020 0.000 1.441 63 H HN 0.893 nan 8.280 nan 0.000 0.461 64 E N 1.034 121.264 120.200 0.051 0.000 2.235 64 E HA 0.243 4.542 4.350 -0.085 0.000 0.265 64 E C 0.464 177.039 176.600 -0.042 0.000 0.940 64 E CA -0.697 55.711 56.400 0.013 0.000 0.819 64 E CB 2.327 32.043 29.700 0.027 0.000 1.206 64 E HN -0.070 nan 8.360 nan 0.000 0.409 65 L N 1.068 122.258 121.223 -0.054 0.000 2.156 65 L HA -0.058 4.231 4.340 -0.085 0.000 0.208 65 L C 1.631 178.456 176.870 -0.074 0.000 1.095 65 L CA 1.818 56.597 54.840 -0.101 0.000 0.770 65 L CB -0.496 41.495 42.059 -0.114 0.000 0.914 65 L HN 0.573 nan 8.230 nan 0.000 0.439 66 E N 0.239 120.413 120.200 -0.043 0.000 2.267 66 E HA -0.215 4.084 4.350 -0.085 0.000 0.197 66 E C 1.990 178.562 176.600 -0.046 0.000 0.998 66 E CA 1.257 57.635 56.400 -0.036 0.000 0.830 66 E CB -0.248 29.440 29.700 -0.020 0.000 0.751 66 E HN 0.615 nan 8.360 nan 0.000 0.491 67 E N -0.505 119.662 120.200 -0.054 0.000 2.347 67 E HA -0.034 4.265 4.350 -0.085 0.000 0.196 67 E C 1.549 178.104 176.600 -0.075 0.000 1.008 67 E CA 0.425 56.789 56.400 -0.061 0.000 0.852 67 E CB 0.132 29.791 29.700 -0.068 0.000 0.783 67 E HN 0.345 nan 8.360 nan 0.000 0.505 68 I N 0.032 120.551 120.570 -0.084 0.000 2.947 68 I HA -0.128 3.990 4.170 -0.085 0.000 0.263 68 I C 2.584 178.654 176.117 -0.077 0.000 1.130 68 I CA 0.959 62.205 61.300 -0.090 0.000 1.448 68 I CB -0.131 37.802 38.000 -0.111 0.000 1.222 68 I HN 0.106 nan 8.210 nan 0.000 0.453 69 T N -1.333 113.178 114.554 -0.072 0.000 2.867 69 T HA -0.046 4.253 4.350 -0.085 0.000 0.268 69 T C 1.305 175.973 174.700 -0.053 0.000 1.057 69 T CA 1.074 63.137 62.100 -0.062 0.000 1.136 69 T CB -0.348 68.487 68.868 -0.054 0.000 0.874 69 T HN 0.130 nan 8.240 nan 0.000 0.466 70 N N 1.605 120.276 118.700 -0.048 0.000 2.268 70 N HA 0.135 4.824 4.740 -0.085 0.000 0.204 70 N C -0.485 175.000 175.510 -0.042 0.000 1.124 70 N CA 0.057 53.083 53.050 -0.040 0.000 0.838 70 N CB 0.107 38.575 38.487 -0.032 0.000 0.994 70 N HN 0.480 nan 8.380 nan 0.000 0.489 71 D N 1.506 121.876 120.400 -0.050 0.000 2.396 71 D HA 0.160 4.749 4.640 -0.085 0.000 0.225 71 D C -1.374 174.896 176.300 -0.050 0.000 1.121 71 D CA -2.216 51.754 54.000 -0.049 0.000 0.853 71 D CB 1.634 42.400 40.800 -0.056 0.000 1.043 71 D HN 0.018 nan 8.370 nan 0.000 0.500 72 P HA -0.168 nan 4.420 nan 0.000 0.219 72 P C 0.996 178.268 177.300 -0.047 0.000 1.146 72 P CA 0.803 63.876 63.100 -0.045 0.000 0.808 72 P CB 0.286 31.964 31.700 -0.037 0.000 0.779 73 A N 0.083 122.876 122.820 -0.044 0.000 1.969 73 A HA -0.038 4.231 4.320 -0.085 0.000 0.218 73 A C 1.423 178.979 177.584 -0.046 0.000 1.169 73 A CA 0.536 52.548 52.037 -0.042 0.000 0.635 73 A CB -0.956 18.021 19.000 -0.038 0.000 0.810 73 A HN 0.057 nan 8.150 nan 0.000 0.445 74 I N 1.262 121.800 120.570 -0.053 0.000 2.662 74 I HA -0.019 4.099 4.170 -0.085 0.000 0.285 74 I C 0.827 176.908 176.117 -0.060 0.000 1.161 74 I CA 0.681 61.947 61.300 -0.056 0.000 1.415 74 I CB 0.066 38.025 38.000 -0.067 0.000 1.385 74 I HN 0.474 nan 8.210 nan 0.000 0.552 75 E N 4.750 124.927 120.200 -0.040 0.000 2.330 75 E HA 0.124 4.423 4.350 -0.085 0.000 0.200 75 E C -0.292 176.292 176.600 -0.025 0.000 0.922 75 E CA 0.091 56.462 56.400 -0.049 0.000 0.935 75 E CB 0.651 30.355 29.700 0.008 0.000 0.917 75 E HN 0.391 nan 8.360 nan 0.000 0.491 76 L N 0.860 122.103 121.223 0.033 0.000 2.408 76 L HA 0.414 4.702 4.340 -0.085 0.000 0.268 76 L C -1.527 175.354 176.870 0.019 0.000 0.986 76 L CA -0.952 53.940 54.840 0.087 0.000 0.820 76 L CB 2.199 44.366 42.059 0.180 0.000 1.303 76 L HN -0.286 nan 8.230 nan 0.000 0.411 77 V N 5.739 125.659 119.914 0.010 0.000 2.448 77 V HA 0.516 4.585 4.120 -0.085 0.000 0.295 77 V C -0.340 175.723 176.094 -0.052 0.000 1.025 77 V CA -0.597 61.677 62.300 -0.043 0.000 0.859 77 V CB 1.660 33.446 31.823 -0.061 0.000 0.988 77 V HN 0.506 nan 8.190 nan 0.000 0.431 78 I N 5.275 125.781 120.570 -0.108 0.000 2.304 78 I HA 0.299 4.418 4.170 -0.085 0.000 0.291 78 I C 0.082 176.082 176.117 -0.196 0.000 1.018 78 I CA -0.549 60.646 61.300 -0.175 0.000 1.260 78 I CB 1.352 39.188 38.000 -0.272 0.000 1.390 78 I HN 0.256 nan 8.210 nan 0.000 0.475 79 V N 6.731 126.532 119.914 -0.188 0.000 2.304 79 V HA 0.173 4.242 4.120 -0.085 0.000 0.262 79 V C 1.194 177.195 176.094 -0.154 0.000 1.061 79 V CA -0.143 62.070 62.300 -0.144 0.000 0.872 79 V CB 0.548 32.288 31.823 -0.139 0.000 1.077 79 V HN 0.903 nan 8.190 nan 0.000 0.480 80 T N -0.519 113.985 114.554 -0.083 0.000 3.174 80 T HA 0.107 4.405 4.350 -0.085 0.000 0.269 80 T C 0.726 175.495 174.700 0.114 0.000 1.017 80 T CA 0.115 62.210 62.100 -0.009 0.000 0.899 80 T CB -0.169 68.658 68.868 -0.068 0.000 1.077 80 T HN 0.640 nan 8.240 nan 0.000 0.552 81 T N 1.065 115.722 114.554 0.173 0.000 2.748 81 T HA 0.418 4.717 4.350 -0.085 0.000 0.304 81 T C -2.582 172.245 174.700 0.212 0.000 1.041 81 T CA -1.263 60.967 62.100 0.217 0.000 1.033 81 T CB -0.149 68.934 68.868 0.359 0.000 0.995 81 T HN 0.023 nan 8.240 nan 0.000 0.536 82 P HA 0.181 nan 4.420 nan 0.000 0.269 82 P C 0.972 178.132 177.300 -0.233 0.000 1.217 82 P CA -0.206 62.876 63.100 -0.030 0.000 0.783 82 P CB 0.229 31.912 31.700 -0.029 0.000 0.898 83 S N 1.795 117.254 115.700 -0.402 0.000 2.390 83 S HA -0.219 4.199 4.470 -0.085 0.000 0.234 83 S C 2.033 176.359 174.600 -0.456 0.000 1.063 83 S CA 2.222 60.033 58.200 -0.648 0.000 1.108 83 S CB -1.280 61.683 63.200 -0.396 0.000 0.975 83 S HN 0.801 nan 8.310 nan 0.000 0.442 84 G N -0.519 108.131 108.800 -0.251 0.000 2.679 84 G HA2 0.059 3.967 3.960 -0.085 0.000 0.212 84 G HA3 0.059 3.967 3.960 -0.085 0.000 0.212 84 G C 0.908 175.736 174.900 -0.119 0.000 1.137 84 G CA 0.222 45.227 45.100 -0.159 0.000 0.787 84 G HN 0.375 nan 8.290 nan 0.000 0.534 85 L N -0.550 120.588 121.223 -0.142 0.000 2.616 85 L HA 0.326 4.615 4.340 -0.085 0.000 0.229 85 L C 2.023 178.815 176.870 -0.129 0.000 1.110 85 L CA 0.127 54.826 54.840 -0.235 0.000 0.884 85 L CB -0.669 41.187 42.059 -0.338 0.000 1.115 85 L HN 0.329 nan 8.230 nan 0.000 0.481 86 H N -1.972 117.049 119.070 -0.082 0.000 2.289 86 H HA -0.291 4.214 4.556 -0.086 0.000 0.296 86 H C 1.928 177.271 175.328 0.024 0.000 1.091 86 H CA 2.137 58.183 56.048 -0.004 0.000 1.274 86 H CB 0.073 29.847 29.762 0.020 0.000 1.364 86 H HN 0.285 nan 8.280 nan 0.000 0.490 87 Y N 1.582 121.929 120.300 0.079 0.000 2.070 87 Y HA -0.278 4.221 4.550 -0.086 0.000 0.280 87 Y C 2.753 178.664 175.900 0.018 0.000 1.148 87 Y CA 2.082 60.203 58.100 0.036 0.000 1.125 87 Y CB -0.275 38.193 38.460 0.013 0.000 0.975 87 Y HN 0.202 nan 8.280 nan 0.000 0.492 88 E N -0.927 119.324 120.200 0.085 0.000 2.038 88 E HA -0.304 3.995 4.350 -0.085 0.000 0.195 88 E C 2.067 178.673 176.600 0.011 0.000 1.000 88 E CA 1.927 58.334 56.400 0.013 0.000 0.803 88 E CB -0.524 29.185 29.700 0.015 0.000 0.750 88 E HN 0.759 nan 8.360 nan 0.000 0.448 89 H N -0.837 118.226 119.070 -0.011 0.000 2.353 89 H HA -0.075 4.429 4.556 -0.085 0.000 0.300 89 H C 2.244 177.526 175.328 -0.076 0.000 1.090 89 H CA 1.497 57.526 56.048 -0.031 0.000 1.327 89 H CB 0.083 29.842 29.762 -0.005 0.000 1.383 89 H HN 0.210 nan 8.280 nan 0.000 0.508 90 T N 0.702 115.272 114.554 0.026 0.000 2.777 90 T HA -0.158 4.141 4.350 -0.085 0.000 0.266 90 T C 1.972 176.601 174.700 -0.119 0.000 1.040 90 T CA 1.150 63.215 62.100 -0.058 0.000 1.141 90 T CB -0.175 68.645 68.868 -0.080 0.000 0.868 90 T HN 0.138 nan 8.240 nan 0.000 0.444 91 M N 1.837 121.298 119.600 -0.232 0.000 2.175 91 M HA 0.171 4.600 4.480 -0.085 0.000 0.264 91 M C 2.290 178.516 176.300 -0.123 0.000 1.063 91 M CA 0.938 56.082 55.300 -0.259 0.000 1.119 91 M CB -0.913 31.400 32.600 -0.479 0.000 1.377 91 M HN 0.223 nan 8.290 nan 0.000 0.415 92 A N -1.072 121.703 122.820 -0.075 0.000 1.902 92 A HA -0.181 4.088 4.320 -0.085 0.000 0.217 92 A C 2.365 179.925 177.584 -0.040 0.000 1.181 92 A CA 1.885 53.901 52.037 -0.034 0.000 0.623 92 A CB -1.471 17.532 19.000 0.005 0.000 0.818 92 A HN 0.644 nan 8.150 nan 0.000 0.443 93 C N -0.737 118.537 119.300 -0.044 0.000 2.446 93 C HA -0.037 4.372 4.460 -0.085 0.000 0.277 93 C C 2.568 177.529 174.990 -0.048 0.000 1.275 93 C CA 0.843 59.832 59.018 -0.048 0.000 1.727 93 C CB -1.336 26.377 27.740 -0.045 0.000 2.010 93 C HN 0.625 nan 8.230 nan 0.000 0.486 94 I N 0.570 121.112 120.570 -0.047 0.000 2.127 94 I HA -0.253 3.866 4.170 -0.085 0.000 0.241 94 I C 2.598 178.693 176.117 -0.036 0.000 1.075 94 I CA 1.387 62.666 61.300 -0.037 0.000 1.334 94 I CB -0.622 37.355 38.000 -0.039 0.000 1.040 94 I HN 0.324 nan 8.210 nan 0.000 0.405 95 Q N 0.455 120.232 119.800 -0.039 0.000 2.308 95 Q HA -0.152 4.136 4.340 -0.085 0.000 0.209 95 Q C 1.937 177.918 176.000 -0.032 0.000 0.985 95 Q CA 1.638 57.423 55.803 -0.031 0.000 0.881 95 Q CB -0.445 28.277 28.738 -0.028 0.000 0.917 95 Q HN 0.601 nan 8.270 nan 0.000 0.443 96 A N -0.915 121.881 122.820 -0.041 0.000 2.387 96 A HA 0.456 4.724 4.320 -0.085 0.000 0.234 96 A C 1.175 178.722 177.584 -0.062 0.000 1.253 96 A CA 0.547 52.556 52.037 -0.047 0.000 0.894 96 A CB 0.039 19.009 19.000 -0.049 0.000 0.963 96 A HN 0.313 nan 8.150 nan 0.000 0.508 97 G N 0.287 109.048 108.800 -0.065 0.000 2.198 97 G HA2 -0.215 3.694 3.960 -0.085 0.000 0.257 97 G HA3 -0.215 3.694 3.960 -0.085 0.000 0.257 97 G C -0.158 174.643 174.900 -0.164 0.000 1.042 97 G CA 0.324 45.369 45.100 -0.092 0.000 0.791 97 G HN 0.401 nan 8.290 nan 0.000 0.502 98 K N 0.563 120.877 120.400 -0.142 0.000 2.164 98 K HA 0.435 4.704 4.320 -0.085 0.000 0.258 98 K C 0.275 176.793 176.600 -0.138 0.000 0.951 98 K CA -0.921 55.257 56.287 -0.181 0.000 0.844 98 K CB 1.057 33.498 32.500 -0.098 0.000 1.099 98 K HN 0.359 nan 8.250 nan 0.000 0.435 99 H N 0.547 119.619 119.070 0.002 0.000 2.771 99 H HA 0.183 4.687 4.556 -0.085 0.000 0.364 99 H C -0.082 175.253 175.328 0.011 0.000 1.133 99 H CA -0.155 55.901 56.048 0.013 0.000 1.423 99 H CB 0.658 30.437 29.762 0.029 0.000 1.425 99 H HN 0.091 nan 8.280 nan 0.000 0.606 100 V N 3.096 123.099 119.914 0.147 0.000 2.638 100 V HA 0.166 4.235 4.120 -0.085 0.000 0.306 100 V C -0.141 176.001 176.094 0.080 0.000 1.052 100 V CA -0.829 61.515 62.300 0.073 0.000 0.885 100 V CB 2.330 34.167 31.823 0.024 0.000 0.999 100 V HN 0.440 nan 8.190 nan 0.000 0.424 101 V N 5.973 125.928 119.914 0.068 0.000 2.347 101 V HA 0.461 4.530 4.120 -0.085 0.000 0.280 101 V C 0.060 176.143 176.094 -0.019 0.000 1.021 101 V CA -0.294 62.057 62.300 0.086 0.000 0.847 101 V CB 1.431 33.352 31.823 0.162 0.000 0.990 101 V HN 0.833 nan 8.190 nan 0.000 0.444 102 M N 3.470 123.057 119.600 -0.022 0.000 2.209 102 M HA 0.428 4.857 4.480 -0.085 0.000 0.355 102 M C 0.050 176.282 176.300 -0.112 0.000 1.171 102 M CA -0.558 54.656 55.300 -0.143 0.000 1.069 102 M CB 1.254 33.768 32.600 -0.144 0.000 1.622 102 M HN 0.548 nan 8.290 nan 0.000 0.459 103 E N 3.129 123.222 120.200 -0.178 0.000 2.415 103 E HA 0.059 4.358 4.350 -0.085 0.000 0.262 103 E C -0.772 175.849 176.600 0.035 0.000 1.038 103 E CA -0.012 56.393 56.400 0.007 0.000 0.921 103 E CB 0.621 30.377 29.700 0.092 0.000 0.950 103 E HN 0.386 nan 8.360 nan 0.000 0.438 104 K N 4.184 124.600 120.400 0.026 0.000 2.138 104 K HA 0.401 4.670 4.320 -0.085 0.000 0.251 104 K C -2.329 174.337 176.600 0.110 0.000 1.015 104 K CA -1.671 54.602 56.287 -0.024 0.000 0.917 104 K CB -0.611 31.720 32.500 -0.282 0.000 1.021 104 K HN 0.252 nan 8.250 nan 0.000 0.485 105 P HA -0.015 nan 4.420 nan 0.000 0.271 105 P C 0.511 177.923 177.300 0.188 0.000 1.216 105 P CA -0.368 62.798 63.100 0.110 0.000 0.776 105 P CB 0.930 32.725 31.700 0.160 0.000 0.881 106 M N 2.172 121.877 119.600 0.174 0.000 2.539 106 M HA -0.165 4.264 4.480 -0.085 0.000 0.265 106 M C 0.495 176.946 176.300 0.252 0.000 1.064 106 M CA 2.655 58.069 55.300 0.190 0.000 1.077 106 M CB -0.337 32.364 32.600 0.169 0.000 1.246 106 M HN 0.608 nan 8.290 nan 0.000 0.470 107 T N -4.467 110.194 114.554 0.178 0.000 2.696 107 T HA 0.697 4.996 4.350 -0.085 0.000 0.291 107 T C 0.346 175.073 174.700 0.045 0.000 1.095 107 T CA -0.516 61.656 62.100 0.120 0.000 1.026 107 T CB 1.207 70.161 68.868 0.143 0.000 1.390 107 T HN 0.232 nan 8.240 nan 0.000 0.513 108 A N 0.861 123.659 122.820 -0.037 0.000 1.874 108 A HA 0.331 4.600 4.320 -0.085 0.000 0.214 108 A C 1.451 179.106 177.584 0.118 0.000 1.189 108 A CA 1.501 53.504 52.037 -0.057 0.000 0.615 108 A CB -1.088 17.827 19.000 -0.142 0.000 0.830 108 A HN 1.265 nan 8.150 nan 0.000 0.443 109 T N -4.869 109.723 114.554 0.064 0.000 2.912 109 T HA 0.658 4.957 4.350 -0.085 0.000 0.288 109 T C 0.919 175.659 174.700 0.068 0.000 1.030 109 T CA -0.088 62.051 62.100 0.065 0.000 1.020 109 T CB 1.754 70.634 68.868 0.020 0.000 1.056 109 T HN 0.556 nan 8.240 nan 0.000 0.480 110 A N 1.001 123.859 122.820 0.062 0.000 1.908 110 A HA -0.079 4.190 4.320 -0.085 0.000 0.218 110 A C 2.187 179.804 177.584 0.054 0.000 1.181 110 A CA 1.882 53.955 52.037 0.060 0.000 0.627 110 A CB -1.116 17.911 19.000 0.045 0.000 0.818 110 A HN 1.011 nan 8.150 nan 0.000 0.445 111 E N -0.456 119.765 120.200 0.035 0.000 2.097 111 E HA -0.237 4.061 4.350 -0.085 0.000 0.196 111 E C 2.023 178.645 176.600 0.037 0.000 1.000 111 E CA 1.528 57.944 56.400 0.027 0.000 0.804 111 E CB -0.113 29.589 29.700 0.003 0.000 0.740 111 E HN 0.766 nan 8.360 nan 0.000 0.454 112 E N -0.704 119.509 120.200 0.022 0.000 2.051 112 E HA -0.152 4.147 4.350 -0.085 0.000 0.192 112 E C 2.116 178.831 176.600 0.192 0.000 0.991 112 E CA 0.844 57.272 56.400 0.048 0.000 0.799 112 E CB -0.229 29.456 29.700 -0.025 0.000 0.748 112 E HN 0.337 nan 8.360 nan 0.000 0.449 113 G N 1.593 110.480 108.800 0.145 0.000 2.446 113 G HA2 -0.293 3.615 3.960 -0.085 0.000 0.217 113 G HA3 -0.293 3.615 3.960 -0.085 0.000 0.217 113 G C 1.425 176.396 174.900 0.119 0.000 1.168 113 G CA 0.575 45.759 45.100 0.140 0.000 0.771 113 G HN 0.108 nan 8.290 nan 0.000 0.551 114 E N 0.343 120.602 120.200 0.097 0.000 2.130 114 E HA -0.124 4.175 4.350 -0.085 0.000 0.196 114 E C 2.776 179.430 176.600 0.090 0.000 0.998 114 E CA 1.633 58.081 56.400 0.080 0.000 0.806 114 E CB -0.552 29.185 29.700 0.062 0.000 0.738 114 E HN 0.435 nan 8.360 nan 0.000 0.459 115 T N 1.318 115.947 114.554 0.124 0.000 2.857 115 T HA -0.011 4.288 4.350 -0.085 0.000 0.266 115 T C 2.177 176.950 174.700 0.121 0.000 1.048 115 T CA 0.500 62.685 62.100 0.141 0.000 1.139 115 T CB -0.110 68.886 68.868 0.214 0.000 0.874 115 T HN 0.081 nan 8.240 nan 0.000 0.455 116 L N 0.756 122.056 121.223 0.129 0.000 2.056 116 L HA -0.039 4.250 4.340 -0.085 0.000 0.207 116 L C 2.779 179.673 176.870 0.040 0.000 1.078 116 L CA 1.264 56.129 54.840 0.042 0.000 0.749 116 L CB -0.465 41.618 42.059 0.039 0.000 0.901 116 L HN 0.194 nan 8.230 nan 0.000 0.433 117 K N 0.617 121.054 120.400 0.062 0.000 2.026 117 K HA -0.241 4.028 4.320 -0.085 0.000 0.208 117 K C 2.346 178.974 176.600 0.046 0.000 1.048 117 K CA 1.509 57.828 56.287 0.054 0.000 0.929 117 K CB -0.058 32.479 32.500 0.061 0.000 0.713 117 K HN 0.096 nan 8.250 nan 0.000 0.439 118 R N -0.069 120.461 120.500 0.049 0.000 2.120 118 R HA -0.101 4.188 4.340 -0.085 0.000 0.234 118 R C 2.048 178.369 176.300 0.035 0.000 1.123 118 R CA 1.336 57.462 56.100 0.042 0.000 0.975 118 R CB -0.168 30.160 30.300 0.046 0.000 0.866 118 R HN 0.298 nan 8.270 nan 0.000 0.446 119 A N 0.309 123.148 122.820 0.032 0.000 1.930 119 A HA 0.066 4.335 4.320 -0.085 0.000 0.215 119 A C 2.274 179.868 177.584 0.016 0.000 1.176 119 A CA 1.092 53.141 52.037 0.019 0.000 0.632 119 A CB -0.510 18.494 19.000 0.007 0.000 0.819 119 A HN 0.469 nan 8.150 nan 0.000 0.445 120 A N 0.352 123.185 122.820 0.020 0.000 1.908 120 A HA -0.221 4.048 4.320 -0.085 0.000 0.218 120 A C 1.779 179.385 177.584 0.036 0.000 1.181 120 A CA 1.925 53.980 52.037 0.030 0.000 0.627 120 A CB -0.551 18.472 19.000 0.038 0.000 0.818 120 A HN 0.477 nan 8.150 nan 0.000 0.445 121 D N -0.540 119.880 120.400 0.034 0.000 2.117 121 D HA -0.111 4.478 4.640 -0.085 0.000 0.198 121 D C 1.933 178.249 176.300 0.028 0.000 0.982 121 D CA 1.061 55.080 54.000 0.032 0.000 0.828 121 D CB -0.271 40.547 40.800 0.031 0.000 0.967 121 D HN 0.391 nan 8.370 nan 0.000 0.464 122 E N 0.786 121.000 120.200 0.024 0.000 2.058 122 E HA -0.184 4.114 4.350 -0.085 0.000 0.194 122 E C 2.005 178.615 176.600 0.017 0.000 0.997 122 E CA 0.959 57.371 56.400 0.020 0.000 0.801 122 E CB -0.077 29.634 29.700 0.018 0.000 0.746 122 E HN 0.102 nan 8.360 nan 0.000 0.450 123 K N -0.782 119.628 120.400 0.017 0.000 2.288 123 K HA -0.054 4.215 4.320 -0.085 0.000 0.201 123 K C 0.861 177.473 176.600 0.020 0.000 1.048 123 K CA 1.127 57.422 56.287 0.012 0.000 0.956 123 K CB 0.159 32.661 32.500 0.004 0.000 0.746 123 K HN 0.256 nan 8.250 nan 0.000 0.461 124 G N -0.087 108.734 108.800 0.034 0.000 2.135 124 G HA2 -0.173 3.735 3.960 -0.085 0.000 0.183 124 G HA3 -0.173 3.735 3.960 -0.085 0.000 0.183 124 G C -0.217 174.738 174.900 0.092 0.000 1.004 124 G CA 0.037 45.167 45.100 0.050 0.000 0.677 124 G HN 0.485 nan 8.290 nan 0.000 0.512 125 V N -1.942 118.036 119.914 0.107 0.000 3.019 125 V HA 0.899 4.968 4.120 -0.085 0.000 0.317 125 V C 0.659 176.861 176.094 0.180 0.000 1.094 125 V CA -1.687 60.749 62.300 0.227 0.000 1.000 125 V CB 1.906 33.839 31.823 0.183 0.000 1.060 125 V HN 0.360 nan 8.190 nan 0.000 0.443 126 L N 2.613 123.961 121.223 0.208 0.000 2.305 126 L HA 0.524 4.813 4.340 -0.085 0.000 0.281 126 L C -0.517 176.398 176.870 0.076 0.000 1.085 126 L CA -0.306 54.545 54.840 0.018 0.000 0.813 126 L CB 1.226 43.162 42.059 -0.206 0.000 1.157 126 L HN 0.543 nan 8.230 nan 0.000 0.436 127 L N 3.094 124.350 121.223 0.055 0.000 2.349 127 L HA 0.585 4.874 4.340 -0.085 0.000 0.278 127 L C -0.327 176.585 176.870 0.071 0.000 0.996 127 L CA 0.409 55.288 54.840 0.064 0.000 0.825 127 L CB 1.735 43.828 42.059 0.057 0.000 1.243 127 L HN 0.598 nan 8.230 nan 0.000 0.412 128 S N 3.188 118.944 115.700 0.094 0.000 2.599 128 S HA 0.896 5.315 4.470 -0.085 0.000 0.294 128 S C -1.356 173.348 174.600 0.174 0.000 1.094 128 S CA -0.524 57.762 58.200 0.143 0.000 0.931 128 S CB 1.691 64.979 63.200 0.147 0.000 1.093 128 S HN 0.364 nan 8.310 nan 0.000 0.488 129 V N 3.669 123.715 119.914 0.219 0.000 2.495 129 V HA 0.369 4.438 4.120 -0.085 0.000 0.298 129 V C -0.886 175.292 176.094 0.139 0.000 1.031 129 V CA -0.735 61.650 62.300 0.142 0.000 0.871 129 V CB 1.368 33.265 31.823 0.123 0.000 0.988 129 V HN 0.928 nan 8.190 nan 0.000 0.432 130 Y N 4.631 124.808 120.300 -0.205 0.000 2.758 130 Y HA 0.159 4.658 4.550 -0.084 0.000 0.351 130 Y C 0.878 176.515 175.900 -0.437 0.000 1.214 130 Y CA -0.166 57.638 58.100 -0.493 0.000 1.983 130 Y CB -0.758 37.491 38.460 -0.352 0.000 2.062 130 Y HN 0.605 nan 8.280 nan 0.000 0.416 131 H N 3.778 122.700 119.070 -0.248 0.000 2.680 131 H HA 0.059 4.564 4.556 -0.085 0.000 0.224 131 H C 0.946 176.132 175.328 -0.236 0.000 1.866 131 H CA -0.023 55.916 56.048 -0.182 0.000 1.302 131 H CB -0.187 29.548 29.762 -0.044 0.000 1.709 131 H HN 0.673 nan 8.280 nan 0.000 0.537 132 N N 0.720 119.047 118.700 -0.622 0.000 2.550 132 N HA -0.112 4.576 4.740 -0.085 0.000 0.186 132 N C 1.428 176.893 175.510 -0.075 0.000 1.110 132 N CA 0.172 52.912 53.050 -0.516 0.000 0.912 132 N CB 0.110 37.697 38.487 -1.500 0.000 0.968 132 N HN 0.117 nan 8.380 nan 0.000 0.448 133 R N 0.942 121.368 120.500 -0.123 0.000 2.280 133 R HA 0.170 4.458 4.340 -0.085 0.000 0.207 133 R C 1.791 177.976 176.300 -0.191 0.000 1.043 133 R CA 0.359 56.403 56.100 -0.093 0.000 1.006 133 R CB -0.324 29.877 30.300 -0.164 0.000 0.885 133 R HN 0.374 nan 8.270 nan 0.000 0.467 134 R N -1.140 119.169 120.500 -0.318 0.000 2.241 134 R HA -0.091 4.198 4.340 -0.085 0.000 0.224 134 R C 0.514 176.532 176.300 -0.469 0.000 1.101 134 R CA 0.854 56.575 56.100 -0.630 0.000 0.995 134 R CB 0.045 29.633 30.300 -1.186 0.000 0.870 134 R HN 0.310 nan 8.270 nan 0.000 0.463 135 W N 1.152 122.547 121.300 0.158 0.000 2.771 135 W HA 0.211 4.822 4.660 -0.082 0.000 0.412 135 W C -0.565 176.084 176.519 0.216 0.000 0.965 135 W CA -1.101 56.377 57.345 0.222 0.000 2.045 135 W CB 0.192 29.807 29.460 0.258 0.000 1.176 135 W HN -0.081 nan 8.180 nan 0.000 0.634 136 D N 1.149 121.741 120.400 0.320 0.000 2.399 136 D HA -0.067 4.521 4.640 -0.085 0.000 0.241 136 D C 1.662 178.039 176.300 0.128 0.000 1.133 136 D CA 0.577 54.681 54.000 0.174 0.000 0.890 136 D CB 0.872 41.751 40.800 0.132 0.000 1.201 136 D HN 0.010 nan 8.370 nan 0.000 0.432 137 N N 1.761 120.492 118.700 0.052 0.000 2.120 137 N HA -0.222 4.466 4.740 -0.085 0.000 0.188 137 N C 0.805 176.346 175.510 0.052 0.000 1.024 137 N CA 1.581 54.656 53.050 0.041 0.000 0.852 137 N CB -0.451 38.042 38.487 0.010 0.000 1.003 137 N HN 0.447 nan 8.380 nan 0.000 0.424 138 D N -0.092 120.361 120.400 0.089 0.000 2.084 138 D HA -0.181 4.408 4.640 -0.085 0.000 0.194 138 D C 1.703 177.985 176.300 -0.029 0.000 0.990 138 D CA 0.694 54.746 54.000 0.088 0.000 0.826 138 D CB -1.068 39.858 40.800 0.209 0.000 0.971 138 D HN 0.281 nan 8.370 nan 0.000 0.453 139 F N 0.862 120.719 119.950 -0.154 0.000 2.171 139 F HA 0.017 4.490 4.527 -0.091 0.000 0.300 139 F C 2.095 177.778 175.800 -0.196 0.000 1.090 139 F CA 1.022 58.892 58.000 -0.216 0.000 1.293 139 F CB -0.155 38.767 39.000 -0.131 0.000 1.013 139 F HN -0.085 nan 8.300 nan 0.000 0.486 140 L N -0.851 120.328 121.223 -0.073 0.000 2.131 140 L HA -0.228 4.061 4.340 -0.085 0.000 0.210 140 L C 2.237 178.962 176.870 -0.243 0.000 1.092 140 L CA 1.687 56.428 54.840 -0.165 0.000 0.759 140 L CB -1.058 40.985 42.059 -0.027 0.000 0.903 140 L HN 0.100 nan 8.230 nan 0.000 0.435 141 T N -0.088 114.338 114.554 -0.214 0.000 2.821 141 T HA -0.094 4.205 4.350 -0.085 0.000 0.267 141 T C 1.893 176.329 174.700 -0.440 0.000 1.046 141 T CA 1.112 63.058 62.100 -0.258 0.000 1.139 141 T CB -0.100 68.678 68.868 -0.150 0.000 0.871 141 T HN 0.175 nan 8.240 nan 0.000 0.454 142 I N 0.690 120.945 120.570 -0.525 0.000 2.202 142 I HA -0.138 3.981 4.170 -0.085 0.000 0.242 142 I C 2.532 178.308 176.117 -0.569 0.000 1.091 142 I CA 1.260 62.186 61.300 -0.625 0.000 1.368 142 I CB -0.209 37.435 38.000 -0.594 0.000 1.058 142 I HN 0.127 nan 8.210 nan 0.000 0.410 143 K N 0.580 120.592 120.400 -0.647 0.000 2.074 143 K HA -0.271 3.998 4.320 -0.085 0.000 0.209 143 K C 2.203 178.595 176.600 -0.347 0.000 1.048 143 K CA 1.565 57.540 56.287 -0.520 0.000 0.926 143 K CB -0.179 32.015 32.500 -0.511 0.000 0.713 143 K HN 0.210 nan 8.250 nan 0.000 0.444 144 K N 1.113 121.329 120.400 -0.306 0.000 2.002 144 K HA -0.110 4.158 4.320 -0.085 0.000 0.209 144 K C 2.177 178.638 176.600 -0.231 0.000 1.048 144 K CA 1.083 57.234 56.287 -0.227 0.000 0.930 144 K CB -0.107 32.277 32.500 -0.194 0.000 0.714 144 K HN 0.058 nan 8.250 nan 0.000 0.438 145 L N 0.964 122.009 121.223 -0.296 0.000 1.990 145 L HA -0.273 4.016 4.340 -0.085 0.000 0.213 145 L C 2.462 179.196 176.870 -0.227 0.000 1.072 145 L CA 1.450 56.120 54.840 -0.284 0.000 0.755 145 L CB -0.512 41.289 42.059 -0.430 0.000 0.889 145 L HN 0.268 nan 8.230 nan 0.000 0.432 146 I N -0.225 120.191 120.570 -0.257 0.000 2.091 146 I HA -0.357 3.762 4.170 -0.085 0.000 0.239 146 I C 2.805 178.822 176.117 -0.168 0.000 1.061 146 I CA 1.898 63.073 61.300 -0.207 0.000 1.317 146 I CB -0.450 37.397 38.000 -0.255 0.000 1.031 146 I HN 0.385 nan 8.210 nan 0.000 0.401 147 S N 0.123 115.717 115.700 -0.177 0.000 2.419 147 S HA -0.183 4.236 4.470 -0.085 0.000 0.233 147 S C 1.608 176.145 174.600 -0.105 0.000 1.016 147 S CA 1.164 59.283 58.200 -0.135 0.000 0.974 147 S CB -0.478 62.644 63.200 -0.130 0.000 0.786 147 S HN 0.521 nan 8.310 nan 0.000 0.492 148 E N 0.714 120.849 120.200 -0.109 0.000 2.479 148 E HA 0.309 4.608 4.350 -0.085 0.000 0.193 148 E C 1.012 177.568 176.600 -0.073 0.000 1.049 148 E CA 0.140 56.489 56.400 -0.084 0.000 0.870 148 E CB -0.070 29.579 29.700 -0.086 0.000 0.944 148 E HN 0.698 nan 8.360 nan 0.000 0.492 149 G N 1.164 109.916 108.800 -0.081 0.000 2.160 149 G HA2 -0.300 3.608 3.960 -0.085 0.000 0.244 149 G HA3 -0.300 3.608 3.960 -0.085 0.000 0.244 149 G C 0.889 175.757 174.900 -0.053 0.000 1.022 149 G CA 0.553 45.616 45.100 -0.061 0.000 0.741 149 G HN 0.292 nan 8.290 nan 0.000 0.508 150 S N -0.868 114.789 115.700 -0.071 0.000 2.528 150 S HA 0.295 4.714 4.470 -0.085 0.000 0.219 150 S C 1.111 175.684 174.600 -0.045 0.000 0.985 150 S CA 0.425 58.590 58.200 -0.057 0.000 0.914 150 S CB 0.151 63.303 63.200 -0.080 0.000 0.776 150 S HN 0.469 nan 8.310 nan 0.000 0.526 151 L N 2.222 123.410 121.223 -0.059 0.000 2.732 151 L HA 0.325 4.614 4.340 -0.085 0.000 0.246 151 L C -0.420 176.445 176.870 -0.008 0.000 1.407 151 L CA -0.245 54.580 54.840 -0.025 0.000 0.861 151 L CB 0.659 42.687 42.059 -0.050 0.000 1.161 151 L HN 0.031 nan 8.230 nan 0.000 0.510 152 E N 1.382 121.581 120.200 -0.002 0.000 2.383 152 E HA 0.026 4.325 4.350 -0.085 0.000 0.264 152 E C -0.153 176.460 176.600 0.022 0.000 1.050 152 E CA 0.081 56.482 56.400 0.002 0.000 0.896 152 E CB 0.704 30.402 29.700 -0.003 0.000 0.982 152 E HN 0.318 nan 8.360 nan 0.000 0.424 153 D N 1.525 121.937 120.400 0.020 0.000 2.737 153 D HA -0.218 4.371 4.640 -0.085 0.000 0.238 153 D C -0.126 176.195 176.300 0.034 0.000 1.157 153 D CA 0.507 54.520 54.000 0.022 0.000 0.694 153 D CB -1.273 39.537 40.800 0.017 0.000 1.021 153 D HN 0.409 nan 8.370 nan 0.000 0.420 154 I N 1.341 121.941 120.570 0.051 0.000 2.742 154 I HA -0.147 3.971 4.170 -0.085 0.000 0.287 154 I C 1.822 177.933 176.117 -0.011 0.000 1.186 154 I CA 0.380 61.717 61.300 0.061 0.000 1.417 154 I CB 0.146 38.231 38.000 0.141 0.000 1.377 154 I HN 0.198 nan 8.210 nan 0.000 0.556 155 N N 3.067 121.788 118.700 0.035 0.000 2.415 155 N HA 0.012 4.700 4.740 -0.085 0.000 0.174 155 N C -0.106 175.430 175.510 0.043 0.000 1.048 155 N CA 0.059 53.122 53.050 0.022 0.000 0.895 155 N CB 0.540 39.057 38.487 0.050 0.000 1.036 155 N HN 0.494 nan 8.380 nan 0.000 0.449 156 T N -0.378 114.242 114.554 0.110 0.000 2.928 156 T HA 0.244 4.543 4.350 -0.085 0.000 0.296 156 T C -2.121 172.681 174.700 0.170 0.000 1.000 156 T CA -0.485 61.706 62.100 0.152 0.000 0.989 156 T CB 1.414 70.436 68.868 0.258 0.000 1.005 156 T HN 0.214 nan 8.240 nan 0.000 0.442 157 Y N 2.987 123.305 120.300 0.029 0.000 2.349 157 Y HA 0.464 4.973 4.550 -0.068 0.000 0.324 157 Y C -0.655 175.316 175.900 0.119 0.000 1.005 157 Y CA -0.631 57.523 58.100 0.089 0.000 1.240 157 Y CB 1.011 39.563 38.460 0.153 0.000 1.117 157 Y HN 0.561 nan 8.280 nan 0.000 0.463 158 Q N 5.346 125.075 119.800 -0.118 0.000 2.322 158 Q HA 0.690 4.979 4.340 -0.085 0.000 0.265 158 Q C -1.424 174.429 176.000 -0.246 0.000 0.985 158 Q CA -1.128 54.640 55.803 -0.060 0.000 0.849 158 Q CB 2.964 31.741 28.738 0.065 0.000 1.274 158 Q HN 0.469 nan 8.270 nan 0.000 0.449 159 V N 1.767 121.521 119.914 -0.267 0.000 2.531 159 V HA 0.502 4.571 4.120 -0.085 0.000 0.301 159 V C -0.462 175.260 176.094 -0.621 0.000 1.034 159 V CA -0.717 61.301 62.300 -0.471 0.000 0.865 159 V CB 1.815 33.427 31.823 -0.352 0.000 0.995 159 V HN 0.860 nan 8.190 nan 0.000 0.424 160 S N 3.955 119.201 115.700 -0.756 0.000 2.482 160 S HA 0.693 5.112 4.470 -0.085 0.000 0.303 160 S C -1.074 173.249 174.600 -0.461 0.000 1.091 160 S CA -0.599 57.041 58.200 -0.934 0.000 1.057 160 S CB 1.437 63.979 63.200 -1.096 0.000 1.031 160 S HN 0.775 nan 8.310 nan 0.000 0.485 161 Y N 3.144 123.180 120.300 -0.441 0.000 2.662 161 Y HA 0.370 4.863 4.550 -0.095 0.000 0.358 161 Y C -0.494 175.310 175.900 -0.159 0.000 1.041 161 Y CA -0.926 57.049 58.100 -0.208 0.000 1.184 161 Y CB 0.309 38.743 38.460 -0.043 0.000 1.114 161 Y HN 0.747 nan 8.280 nan 0.000 0.650 162 N N 4.394 123.155 118.700 0.101 0.000 2.476 162 N HA 0.501 5.189 4.740 -0.085 0.000 0.276 162 N C -0.842 174.754 175.510 0.143 0.000 1.204 162 N CA -0.505 52.587 53.050 0.070 0.000 0.974 162 N CB 1.486 40.005 38.487 0.052 0.000 1.204 162 N HN 0.626 nan 8.380 nan 0.000 0.543 163 R N -0.501 120.075 120.500 0.127 0.000 2.734 163 R HA 0.265 4.554 4.340 -0.085 0.000 0.271 163 R C -1.872 174.547 176.300 0.200 0.000 1.021 163 R CA -0.732 55.460 56.100 0.152 0.000 0.893 163 R CB 0.591 30.966 30.300 0.124 0.000 1.244 163 R HN 0.522 nan 8.270 nan 0.000 0.464 164 Y N 1.895 122.232 120.300 0.061 0.000 2.721 164 Y HA 0.455 4.952 4.550 -0.090 0.000 0.328 164 Y C -0.753 175.178 175.900 0.051 0.000 1.003 164 Y CA -0.766 57.367 58.100 0.054 0.000 1.275 164 Y CB 0.797 39.287 38.460 0.050 0.000 1.097 164 Y HN 0.459 nan 8.280 nan 0.000 0.514 165 R N 7.126 127.499 120.500 -0.210 0.000 2.585 165 R HA 0.222 4.511 4.340 -0.085 0.000 0.278 165 R C -2.369 173.752 176.300 -0.298 0.000 1.663 165 R CA -1.522 54.435 56.100 -0.237 0.000 1.592 165 R CB 0.872 31.128 30.300 -0.073 0.000 1.200 165 R HN 0.424 nan 8.270 nan 0.000 0.611 166 P HA -0.167 nan 4.420 nan 0.000 0.225 166 P C -0.054 177.154 177.300 -0.153 0.000 1.148 166 P CA 1.269 64.179 63.100 -0.317 0.000 0.779 166 P CB 0.379 31.852 31.700 -0.379 0.000 0.780 167 E N 0.443 120.563 120.200 -0.133 0.000 2.214 167 E HA 0.369 4.668 4.350 -0.085 0.000 0.274 167 E C -0.235 176.338 176.600 -0.046 0.000 0.977 167 E CA -1.016 55.344 56.400 -0.067 0.000 0.827 167 E CB 1.911 31.581 29.700 -0.050 0.000 1.130 167 E HN -0.165 nan 8.360 nan 0.000 0.394 180 T N -1.411 113.023 114.554 -0.200 0.000 2.902 180 T HA 0.832 5.131 4.350 -0.085 0.000 0.280 180 T C 0.804 175.563 174.700 0.097 0.000 0.992 180 T CA 0.682 62.759 62.100 -0.039 0.000 1.015 180 T CB 1.499 70.353 68.868 -0.022 0.000 1.044 180 T HN 2.425 nan 8.240 nan 0.000 0.520 181 G N 0.871 109.715 108.800 0.072 0.000 2.760 181 G HA2 -0.153 3.756 3.960 -0.085 0.000 0.246 181 G HA3 -0.153 3.756 3.960 -0.085 0.000 0.246 181 G C 0.662 175.614 174.900 0.088 0.000 1.359 181 G CA 0.517 45.672 45.100 0.092 0.000 0.861 181 G HN 1.823 nan 8.290 nan 0.000 0.541 182 T N -1.630 112.977 114.554 0.087 0.000 3.067 182 T HA 0.204 4.503 4.350 -0.085 0.000 0.261 182 T C 2.398 177.046 174.700 -0.087 0.000 1.110 182 T CA 1.816 63.953 62.100 0.063 0.000 1.113 182 T CB 0.042 69.007 68.868 0.162 0.000 0.917 182 T HN 1.149 nan 8.240 nan 0.000 0.499 183 L N 0.383 121.485 121.223 -0.202 0.000 2.005 183 L HA 0.144 4.433 4.340 -0.085 0.000 0.207 183 L C 2.246 178.837 176.870 -0.465 0.000 1.072 183 L CA 1.583 56.036 54.840 -0.646 0.000 0.744 183 L CB -1.054 40.690 42.059 -0.525 0.000 0.895 183 L HN 0.265 nan 8.230 nan 0.000 0.433 184 Y N -0.475 119.691 120.300 -0.223 0.000 2.181 184 Y HA -0.252 4.249 4.550 -0.082 0.000 0.288 184 Y C 2.541 178.333 175.900 -0.180 0.000 1.146 184 Y CA 1.697 59.697 58.100 -0.166 0.000 1.164 184 Y CB -0.248 38.149 38.460 -0.105 0.000 0.982 184 Y HN 0.346 nan 8.280 nan 0.000 0.515 185 D N -0.438 119.961 120.400 -0.001 0.000 2.110 185 D HA -0.086 4.502 4.640 -0.085 0.000 0.202 185 D C 1.790 178.003 176.300 -0.145 0.000 0.975 185 D CA 1.377 55.349 54.000 -0.047 0.000 0.839 185 D CB -0.082 40.714 40.800 -0.007 0.000 0.996 185 D HN 0.228 nan 8.370 nan 0.000 0.464 186 L N -0.997 120.101 121.223 -0.208 0.000 2.362 186 L HA 0.338 4.627 4.340 -0.085 0.000 0.204 186 L C 2.550 179.312 176.870 -0.181 0.000 1.060 186 L CA 0.631 55.265 54.840 -0.344 0.000 0.827 186 L CB -0.680 40.946 42.059 -0.721 0.000 1.027 186 L HN 0.066 nan 8.230 nan 0.000 0.474 187 G N 0.896 109.481 108.800 -0.359 0.000 2.442 187 G HA2 -0.290 3.619 3.960 -0.085 0.000 0.219 187 G HA3 -0.290 3.619 3.960 -0.085 0.000 0.219 187 G C 1.806 176.576 174.900 -0.217 0.000 1.141 187 G CA 1.227 46.041 45.100 -0.475 0.000 0.763 187 G HN 0.478 nan 8.290 nan 0.000 0.554 188 S N 0.184 115.751 115.700 -0.221 0.000 2.382 188 S HA -0.175 4.244 4.470 -0.085 0.000 0.228 188 S C 2.062 176.629 174.600 -0.055 0.000 1.027 188 S CA 1.422 59.543 58.200 -0.131 0.000 0.991 188 S CB -0.717 62.438 63.200 -0.075 0.000 0.823 188 S HN 0.506 nan 8.310 nan 0.000 0.469 189 H N 2.534 121.653 119.070 0.081 0.000 2.319 189 H HA -0.042 4.461 4.556 -0.088 0.000 0.297 189 H C 2.333 177.664 175.328 0.004 0.000 1.097 189 H CA 1.866 57.961 56.048 0.079 0.000 1.285 189 H CB -0.526 29.331 29.762 0.158 0.000 1.368 189 H HN 0.731 nan 8.280 nan 0.000 0.495 190 I N -1.997 118.693 120.570 0.200 0.000 3.226 190 I HA 0.023 4.141 4.170 -0.085 0.000 0.277 190 I C 2.170 178.360 176.117 0.120 0.000 1.243 190 I CA 0.573 61.964 61.300 0.152 0.000 1.459 190 I CB -0.189 37.927 38.000 0.194 0.000 1.093 190 I HN -0.034 nan 8.210 nan 0.000 0.453 191 I N 2.283 122.882 120.570 0.049 0.000 2.202 191 I HA -0.259 3.860 4.170 -0.085 0.000 0.242 191 I C 2.277 178.385 176.117 -0.016 0.000 1.091 191 I CA 2.086 63.400 61.300 0.024 0.000 1.368 191 I CB -0.402 37.569 38.000 -0.048 0.000 1.058 191 I HN 0.307 nan 8.210 nan 0.000 0.410 192 D N 0.405 120.736 120.400 -0.114 0.000 2.123 192 D HA -0.253 4.336 4.640 -0.085 0.000 0.196 192 D C 2.216 178.415 176.300 -0.169 0.000 0.992 192 D CA 1.537 55.399 54.000 -0.231 0.000 0.833 192 D CB 0.065 40.561 40.800 -0.508 0.000 0.954 192 D HN 0.298 nan 8.370 nan 0.000 0.455 193 Q N -0.758 118.918 119.800 -0.206 0.000 2.084 193 Q HA -0.128 4.161 4.340 -0.085 0.000 0.202 193 Q C 2.204 178.217 176.000 0.022 0.000 0.978 193 Q CA 1.812 57.417 55.803 -0.330 0.000 0.844 193 Q CB -0.064 28.360 28.738 -0.523 0.000 0.898 193 Q HN 0.362 nan 8.270 nan 0.000 0.426 194 T N 1.527 116.141 114.554 0.100 0.000 2.708 194 T HA -0.124 4.175 4.350 -0.085 0.000 0.266 194 T C 1.890 176.639 174.700 0.081 0.000 1.037 194 T CA 1.014 63.184 62.100 0.116 0.000 1.146 194 T CB -0.262 68.778 68.868 0.286 0.000 0.865 194 T HN 0.192 nan 8.240 nan 0.000 0.435 195 L N 0.112 121.390 121.223 0.092 0.000 2.083 195 L HA -0.121 4.168 4.340 -0.085 0.000 0.209 195 L C 2.625 179.511 176.870 0.028 0.000 1.083 195 L CA 1.573 56.466 54.840 0.088 0.000 0.752 195 L CB -0.754 41.339 42.059 0.057 0.000 0.899 195 L HN 0.304 nan 8.230 nan 0.000 0.433 196 H N 0.681 119.698 119.070 -0.087 0.000 2.319 196 H HA -0.165 4.339 4.556 -0.087 0.000 0.299 196 H C 2.148 177.370 175.328 -0.178 0.000 1.092 196 H CA 1.820 57.812 56.048 -0.094 0.000 1.302 196 H CB -0.066 29.663 29.762 -0.053 0.000 1.373 196 H HN 0.157 nan 8.280 nan 0.000 0.497 197 L N -1.526 119.465 121.223 -0.388 0.000 2.156 197 L HA -0.067 4.221 4.340 -0.085 0.000 0.208 197 L C 1.084 177.387 176.870 -0.944 0.000 1.095 197 L CA 0.848 55.168 54.840 -0.867 0.000 0.770 197 L CB -0.022 41.178 42.059 -1.432 0.000 0.914 197 L HN 0.260 nan 8.230 nan 0.000 0.439 198 F N -1.236 118.546 119.950 -0.280 0.000 2.817 198 F HA 0.423 4.897 4.527 -0.088 0.000 0.333 198 F C 1.388 177.096 175.800 -0.154 0.000 1.085 198 F CA 0.080 57.865 58.000 -0.359 0.000 1.170 198 F CB -0.217 38.311 39.000 -0.786 0.000 1.066 198 F HN 0.043 nan 8.300 nan 0.000 0.564 199 G N 1.349 110.200 108.800 0.084 0.000 2.697 199 G HA2 -0.239 3.670 3.960 -0.085 0.000 0.240 199 G HA3 -0.239 3.670 3.960 -0.085 0.000 0.240 199 G C -0.173 174.905 174.900 0.297 0.000 1.346 199 G CA -0.744 44.442 45.100 0.143 0.000 0.887 199 G HN -0.067 nan 8.290 nan 0.000 0.569 200 M N 2.388 122.113 119.600 0.208 0.000 2.200 200 M HA 0.289 4.718 4.480 -0.085 0.000 0.355 200 M C -1.241 175.106 176.300 0.079 0.000 1.283 200 M CA -1.526 53.858 55.300 0.141 0.000 1.124 200 M CB 0.435 33.070 32.600 0.058 0.000 1.625 200 M HN 0.541 nan 8.290 nan 0.000 0.463 201 P HA 0.241 nan 4.420 nan 0.000 0.279 201 P C -0.079 177.031 177.300 -0.317 0.000 1.282 201 P CA -0.302 62.361 63.100 -0.729 0.000 0.788 201 P CB 1.154 32.307 31.700 -0.911 0.000 1.139 202 K N -0.649 119.574 120.400 -0.296 0.000 2.186 202 K HA 0.300 4.569 4.320 -0.085 0.000 0.202 202 K C 0.809 177.337 176.600 -0.121 0.000 1.052 202 K CA 0.753 56.953 56.287 -0.145 0.000 0.965 202 K CB 0.151 32.590 32.500 -0.101 0.000 0.746 202 K HN 0.548 nan 8.250 nan 0.000 0.457 203 A N 0.485 123.214 122.820 -0.152 0.000 2.612 203 A HA 0.571 4.839 4.320 -0.085 0.000 0.293 203 A C -1.540 175.984 177.584 -0.099 0.000 1.075 203 A CA -0.665 51.315 52.037 -0.096 0.000 0.680 203 A CB 1.864 20.826 19.000 -0.064 0.000 1.279 203 A HN -0.106 nan 8.150 nan 0.000 0.411 204 V N 1.198 121.080 119.914 -0.055 0.000 2.525 204 V HA 0.633 4.701 4.120 -0.085 0.000 0.299 204 V C -0.397 175.697 176.094 -0.000 0.000 1.034 204 V CA -0.333 61.949 62.300 -0.031 0.000 0.863 204 V CB 1.903 33.708 31.823 -0.030 0.000 0.999 204 V HN 0.952 nan 8.190 nan 0.000 0.423 205 T N 4.050 118.619 114.554 0.026 0.000 2.797 205 T HA 0.856 5.155 4.350 -0.085 0.000 0.279 205 T C -0.217 174.538 174.700 0.092 0.000 0.991 205 T CA -0.346 61.785 62.100 0.051 0.000 0.979 205 T CB 1.719 70.620 68.868 0.055 0.000 0.943 205 T HN 1.035 nan 8.240 nan 0.000 0.444 206 A N 3.062 125.941 122.820 0.097 0.000 2.574 206 A HA 0.765 5.034 4.320 -0.085 0.000 0.297 206 A C -1.176 176.496 177.584 0.147 0.000 1.062 206 A CA -0.897 51.225 52.037 0.141 0.000 0.686 206 A CB 1.530 20.594 19.000 0.107 0.000 1.285 206 A HN 0.627 nan 8.150 nan 0.000 0.403 207 N N 0.658 119.487 118.700 0.214 0.000 2.407 207 N HA 0.597 5.286 4.740 -0.085 0.000 0.277 207 N C -1.771 173.922 175.510 0.305 0.000 0.995 207 N CA -0.171 53.010 53.050 0.219 0.000 0.903 207 N CB 1.658 40.274 38.487 0.215 0.000 1.218 207 N HN 0.399 nan 8.380 nan 0.000 0.487 208 V N 5.190 125.247 119.914 0.239 0.000 2.482 208 V HA 0.579 4.648 4.120 -0.085 0.000 0.295 208 V C -0.064 176.158 176.094 0.213 0.000 1.026 208 V CA -0.571 61.885 62.300 0.260 0.000 0.856 208 V CB 0.908 32.825 31.823 0.157 0.000 1.001 208 V HN 0.839 nan 8.190 nan 0.000 0.424 209 M N 3.639 123.399 119.600 0.267 0.000 2.924 209 M HA 0.994 5.422 4.480 -0.085 0.000 0.271 209 M C -1.236 175.153 176.300 0.148 0.000 1.280 209 M CA -0.850 54.541 55.300 0.151 0.000 0.813 209 M CB 2.425 35.060 32.600 0.057 0.000 1.658 209 M HN 0.471 nan 8.290 nan 0.000 0.467 210 A N 1.018 123.884 122.820 0.077 0.000 2.316 210 A HA 0.432 4.700 4.320 -0.085 0.000 0.324 210 A C 0.212 177.810 177.584 0.022 0.000 1.375 210 A CA -0.553 51.523 52.037 0.066 0.000 0.882 210 A CB 0.830 19.860 19.000 0.049 0.000 1.152 210 A HN 0.980 nan 8.150 nan 0.000 0.512 211 Q N 1.079 120.893 119.800 0.024 0.000 2.096 211 Q HA -0.036 4.253 4.340 -0.085 0.000 0.197 211 Q C 0.467 176.464 176.000 -0.006 0.000 0.964 211 Q CA 0.882 56.672 55.803 -0.023 0.000 0.838 211 Q CB 0.065 28.789 28.738 -0.023 0.000 0.906 211 Q HN 0.827 nan 8.270 nan 0.000 0.444 212 R N 1.382 121.889 120.500 0.011 0.000 2.811 212 R HA 0.005 4.293 4.340 -0.085 0.000 0.265 212 R C -0.062 176.236 176.300 -0.003 0.000 1.026 212 R CA 0.045 56.145 56.100 -0.001 0.000 1.142 212 R CB 0.209 30.506 30.300 -0.005 0.000 1.027 212 R HN 0.123 nan 8.270 nan 0.000 0.465 213 E N 1.363 121.559 120.200 -0.007 0.000 2.392 213 E HA -0.105 4.194 4.350 -0.085 0.000 0.264 213 E C -0.465 176.133 176.600 -0.003 0.000 1.024 213 E CA 0.155 56.551 56.400 -0.005 0.000 0.903 213 E CB 0.217 29.915 29.700 -0.005 0.000 0.963 213 E HN 0.585 nan 8.360 nan 0.000 0.432 214 N N 0.921 119.620 118.700 -0.001 0.000 2.681 214 N HA -0.302 4.387 4.740 -0.085 0.000 0.250 214 N C -0.938 174.574 175.510 0.004 0.000 1.133 214 N CA 0.438 53.489 53.050 0.001 0.000 0.732 214 N CB -1.198 37.289 38.487 -0.000 0.000 1.107 214 N HN 0.471 nan 8.380 nan 0.000 0.559 215 A N 0.271 123.095 122.820 0.007 0.000 2.351 215 A HA 0.429 4.698 4.320 -0.085 0.000 0.257 215 A C 0.820 178.414 177.584 0.017 0.000 1.087 215 A CA 0.065 52.110 52.037 0.013 0.000 0.798 215 A CB 0.509 19.521 19.000 0.020 0.000 1.033 215 A HN 0.398 nan 8.150 nan 0.000 0.488 216 E N -0.751 119.461 120.200 0.021 0.000 2.743 216 E HA 0.131 4.430 4.350 -0.085 0.000 0.222 216 E C -0.564 176.053 176.600 0.030 0.000 0.959 216 E CA 0.393 56.806 56.400 0.021 0.000 1.198 216 E CB 1.033 30.741 29.700 0.014 0.000 1.100 216 E HN 0.836 nan 8.360 nan 0.000 0.518 217 T N -2.611 111.967 114.554 0.039 0.000 2.896 217 T HA 0.445 4.743 4.350 -0.085 0.000 0.297 217 T C 0.013 174.757 174.700 0.075 0.000 1.108 217 T CA -0.809 61.322 62.100 0.053 0.000 1.004 217 T CB 1.788 70.682 68.868 0.044 0.000 1.159 217 T HN -0.198 nan 8.240 nan 0.000 0.499 218 V N 3.001 122.973 119.914 0.096 0.000 2.540 218 V HA 0.187 4.255 4.120 -0.085 0.000 0.297 218 V C 0.772 176.952 176.094 0.144 0.000 1.024 218 V CA 0.672 63.050 62.300 0.130 0.000 1.105 218 V CB 0.071 31.976 31.823 0.136 0.000 0.938 218 V HN 1.147 nan 8.190 nan 0.000 0.482 219 D N 2.510 123.013 120.400 0.171 0.000 2.520 219 D HA 0.100 4.689 4.640 -0.085 0.000 0.223 219 D C -0.323 176.115 176.300 0.230 0.000 1.186 219 D CA -0.136 53.963 54.000 0.165 0.000 0.821 219 D CB 0.147 41.014 40.800 0.111 0.000 1.072 219 D HN 0.457 nan 8.370 nan 0.000 0.518 220 Y N 1.029 121.404 120.300 0.125 0.000 2.441 220 Y HA 0.524 5.020 4.550 -0.089 0.000 0.334 220 Y C -2.149 173.862 175.900 0.186 0.000 1.061 220 Y CA -1.561 56.585 58.100 0.077 0.000 1.032 220 Y CB 1.319 39.805 38.460 0.043 0.000 1.266 220 Y HN -0.096 nan 8.280 nan 0.000 0.441 221 F N 4.177 123.898 119.950 -0.381 0.000 2.591 221 F HA 0.583 5.072 4.527 -0.064 0.000 0.309 221 F C -1.959 173.684 175.800 -0.261 0.000 1.098 221 F CA -0.821 57.074 58.000 -0.176 0.000 0.937 221 F CB 1.797 40.749 39.000 -0.081 0.000 1.250 221 F HN 0.605 nan 8.300 nan 0.000 0.447 222 H N 4.468 123.561 119.070 0.039 0.000 3.177 222 H HA 0.520 4.976 4.556 -0.167 0.000 0.314 222 H C -2.185 173.242 175.328 0.165 0.000 1.059 222 H CA -0.507 55.575 56.048 0.057 0.000 1.515 222 H CB 1.649 31.417 29.762 0.010 0.000 1.672 222 H HN 0.734 nan 8.280 nan 0.000 0.514 223 L N 3.990 125.231 121.223 0.031 0.000 2.307 223 L HA 0.332 4.621 4.340 -0.085 0.000 0.284 223 L C 0.430 177.314 176.870 0.023 0.000 1.023 223 L CA -0.227 54.661 54.840 0.080 0.000 0.810 223 L CB 1.938 44.056 42.059 0.099 0.000 1.231 223 L HN 0.527 nan 8.230 nan 0.000 0.423 224 T N 4.336 118.942 114.554 0.087 0.000 2.758 224 T HA 0.581 4.879 4.350 -0.085 0.000 0.285 224 T C -0.451 174.276 174.700 0.044 0.000 0.981 224 T CA -0.416 61.733 62.100 0.082 0.000 0.965 224 T CB 0.735 69.666 68.868 0.105 0.000 0.927 224 T HN 0.068 nan 8.240 nan 0.000 0.448 225 L N 3.766 125.020 121.223 0.051 0.000 2.264 225 L HA 0.426 4.715 4.340 -0.085 0.000 0.289 225 L C 0.219 177.031 176.870 -0.097 0.000 1.044 225 L CA -0.495 54.316 54.840 -0.048 0.000 0.807 225 L CB 1.048 43.121 42.059 0.023 0.000 1.192 225 L HN 0.560 nan 8.230 nan 0.000 0.425 226 D N 1.969 122.240 120.400 -0.216 0.000 2.317 226 D HA 0.193 4.781 4.640 -0.085 0.000 0.234 226 D C -0.398 175.711 176.300 -0.319 0.000 1.112 226 D CA 0.006 53.913 54.000 -0.156 0.000 0.840 226 D CB 0.591 41.337 40.800 -0.091 0.000 1.078 226 D HN 0.366 nan 8.370 nan 0.000 0.486 227 Y N 2.608 122.877 120.300 -0.052 0.000 2.660 227 Y HA 0.397 4.891 4.550 -0.092 0.000 0.254 227 Y C 1.526 177.395 175.900 -0.053 0.000 1.176 227 Y CA 0.200 58.261 58.100 -0.065 0.000 1.195 227 Y CB 0.970 39.349 38.460 -0.135 0.000 1.190 227 Y HN 0.692 nan 8.280 nan 0.000 0.535 228 G N 0.786 109.624 108.800 0.063 0.000 2.848 228 G HA2 -0.348 3.560 3.960 -0.085 0.000 0.246 228 G HA3 -0.348 3.560 3.960 -0.085 0.000 0.246 228 G C 1.164 176.086 174.900 0.037 0.000 1.374 228 G CA 0.188 45.312 45.100 0.040 0.000 0.982 228 G HN 0.211 nan 8.290 nan 0.000 0.563 229 K N 0.340 120.757 120.400 0.029 0.000 2.063 229 K HA 0.015 4.284 4.320 -0.085 0.000 0.208 229 K C 1.411 178.021 176.600 0.016 0.000 1.048 229 K CA 1.524 57.823 56.287 0.020 0.000 0.928 229 K CB -0.316 32.191 32.500 0.012 0.000 0.713 229 K HN 0.633 nan 8.250 nan 0.000 0.442 230 L N 2.467 123.692 121.223 0.003 0.000 2.331 230 L HA 0.138 4.427 4.340 -0.085 0.000 0.278 230 L C -1.121 175.776 176.870 0.046 0.000 1.106 230 L CA 0.194 55.006 54.840 -0.047 0.000 0.824 230 L CB 1.312 43.228 42.059 -0.238 0.000 1.142 230 L HN 0.079 nan 8.230 nan 0.000 0.443 231 Q N 4.903 124.729 119.800 0.044 0.000 2.325 231 Q HA 0.623 4.912 4.340 -0.085 0.000 0.270 231 Q C -0.979 175.099 176.000 0.129 0.000 1.020 231 Q CA -0.453 55.413 55.803 0.104 0.000 0.785 231 Q CB 1.944 30.737 28.738 0.092 0.000 1.259 231 Q HN 0.836 nan 8.270 nan 0.000 0.452 232 A N 4.463 127.403 122.820 0.200 0.000 2.288 232 A HA 0.693 4.962 4.320 -0.085 0.000 0.320 232 A C -0.369 177.351 177.584 0.227 0.000 1.217 232 A CA -0.544 51.656 52.037 0.271 0.000 0.840 232 A CB 0.542 19.756 19.000 0.358 0.000 1.179 232 A HN 0.581 nan 8.150 nan 0.000 0.504 233 I N 3.759 124.454 120.570 0.209 0.000 2.389 233 I HA 0.347 4.465 4.170 -0.085 0.000 0.288 233 I C -0.760 175.427 176.117 0.116 0.000 0.999 233 I CA -0.199 61.172 61.300 0.119 0.000 1.129 233 I CB 0.967 39.046 38.000 0.132 0.000 1.288 233 I HN 0.498 nan 8.210 nan 0.000 0.444 234 L N 8.380 129.644 121.223 0.067 0.000 2.343 234 L HA 0.542 4.831 4.340 -0.085 0.000 0.278 234 L C -0.890 176.034 176.870 0.091 0.000 0.996 234 L CA -0.801 54.100 54.840 0.102 0.000 0.831 234 L CB 1.382 43.555 42.059 0.190 0.000 1.232 234 L HN 0.565 nan 8.230 nan 0.000 0.413 235 Y N 0.932 121.117 120.300 -0.191 0.000 2.625 235 Y HA 0.957 5.544 4.550 0.063 0.000 0.338 235 Y C -0.431 175.010 175.900 -0.765 0.000 1.123 235 Y CA -1.181 56.577 58.100 -0.569 0.000 1.046 235 Y CB 2.186 40.374 38.460 -0.452 0.000 1.299 235 Y HN 0.511 nan 8.280 nan 0.000 0.464 236 G N -0.278 107.826 108.800 -1.159 0.000 2.733 236 G HA2 0.562 4.471 3.960 -0.085 0.000 0.297 236 G HA3 0.562 4.471 3.960 -0.085 0.000 0.297 236 G C -1.493 173.001 174.900 -0.676 0.000 1.452 236 G CA -0.305 44.301 45.100 -0.822 0.000 0.940 236 G HN 1.202 nan 8.290 nan 0.000 0.547 237 G N -0.862 107.809 108.800 -0.216 0.000 2.714 237 G HA2 0.537 4.446 3.960 -0.085 0.000 0.292 237 G HA3 0.537 4.446 3.960 -0.085 0.000 0.292 237 G C 0.241 175.183 174.900 0.069 0.000 1.308 237 G CA -0.039 45.071 45.100 0.018 0.000 0.964 237 G HN 0.795 nan 8.290 nan 0.000 0.484 238 S N -0.718 115.051 115.700 0.115 0.000 2.559 238 S HA 0.209 4.628 4.470 -0.085 0.000 0.226 238 S C 0.718 175.359 174.600 0.069 0.000 1.000 238 S CA -0.132 58.115 58.200 0.079 0.000 0.948 238 S CB -0.009 63.225 63.200 0.057 0.000 0.870 238 S HN 0.447 nan 8.310 nan 0.000 0.497 239 I N 2.085 122.729 120.570 0.123 0.000 2.886 239 I HA 0.325 4.444 4.170 -0.085 0.000 0.311 239 I C -0.968 175.324 176.117 0.292 0.000 1.287 239 I CA -0.196 61.207 61.300 0.173 0.000 0.995 239 I CB 0.736 38.807 38.000 0.119 0.000 1.962 239 I HN -0.137 nan 8.210 nan 0.000 0.586 240 V N 4.424 124.546 119.914 0.345 0.000 2.289 240 V HA 0.231 4.300 4.120 -0.085 0.000 0.272 240 V C -1.508 174.697 176.094 0.185 0.000 1.026 240 V CA -1.101 61.340 62.300 0.234 0.000 0.807 240 V CB 1.297 33.219 31.823 0.165 0.000 1.044 240 V HN 0.251 nan 8.190 nan 0.000 0.443 241 P HA -0.104 nan 4.420 nan 0.000 0.216 241 P C 0.427 177.663 177.300 -0.107 0.000 1.154 241 P CA 1.543 64.459 63.100 -0.306 0.000 0.865 241 P CB 0.378 31.894 31.700 -0.306 0.000 0.789 242 A N -1.842 120.972 122.820 -0.010 0.000 2.414 242 A HA 0.445 4.714 4.320 -0.085 0.000 0.306 242 A C 0.632 178.268 177.584 0.087 0.000 1.054 242 A CA -0.584 51.478 52.037 0.043 0.000 0.724 242 A CB 0.859 19.882 19.000 0.038 0.000 1.267 242 A HN -0.184 nan 8.150 nan 0.000 0.418 243 N N 1.038 119.808 118.700 0.116 0.000 2.207 243 N HA 0.196 4.885 4.740 -0.085 0.000 0.182 243 N C 1.110 176.672 175.510 0.086 0.000 1.020 243 N CA 1.695 54.804 53.050 0.099 0.000 0.858 243 N CB -0.319 38.222 38.487 0.091 0.000 0.991 243 N HN 1.605 nan 8.380 nan 0.000 0.427 244 G N 1.044 109.946 108.800 0.170 0.000 2.814 244 G HA2 -0.186 3.723 3.960 -0.085 0.000 0.677 244 G HA3 -0.186 3.723 3.960 -0.085 0.000 0.677 244 G C -2.777 171.891 174.900 -0.386 0.000 1.429 244 G CA -0.749 44.381 45.100 0.050 0.000 0.868 244 G HN 0.110 nan 8.290 nan 0.000 0.553 245 P HA 0.187 nan 4.420 nan 0.000 0.266 245 P C 0.802 177.789 177.300 -0.522 0.000 1.195 245 P CA -0.112 62.348 63.100 -1.068 0.000 0.768 245 P CB 0.721 31.969 31.700 -0.753 0.000 0.838 246 R N 1.882 122.121 120.500 -0.435 0.000 2.119 246 R HA -0.000 4.288 4.340 -0.085 0.000 0.222 246 R C -0.108 175.765 176.300 -0.711 0.000 1.088 246 R CA 1.045 56.830 56.100 -0.525 0.000 0.984 246 R CB 0.040 30.043 30.300 -0.496 0.000 0.884 246 R HN 0.453 nan 8.270 nan 0.000 0.447 247 Y N 0.316 120.468 120.300 -0.247 0.000 2.361 247 Y HA 0.380 4.886 4.550 -0.074 0.000 0.337 247 Y C -0.879 174.874 175.900 -0.245 0.000 0.965 247 Y CA -0.849 57.110 58.100 -0.235 0.000 1.091 247 Y CB 2.252 40.658 38.460 -0.090 0.000 1.182 247 Y HN -0.050 nan 8.280 nan 0.000 0.450 248 Q N 4.597 124.323 119.800 -0.123 0.000 2.309 248 Q HA 0.629 4.918 4.340 -0.085 0.000 0.270 248 Q C -1.314 174.500 176.000 -0.310 0.000 1.023 248 Q CA -0.453 55.236 55.803 -0.190 0.000 0.758 248 Q CB 2.464 31.132 28.738 -0.117 0.000 1.247 248 Q HN 0.630 nan 8.270 nan 0.000 0.455 249 I N 3.105 123.489 120.570 -0.311 0.000 2.418 249 I HA 0.382 4.501 4.170 -0.085 0.000 0.287 249 I C -0.666 175.261 176.117 -0.317 0.000 1.008 249 I CA -0.865 60.322 61.300 -0.188 0.000 1.104 249 I CB 1.233 39.315 38.000 0.137 0.000 1.264 249 I HN 0.495 nan 8.210 nan 0.000 0.438 250 H N 4.491 123.647 119.070 0.144 0.000 2.489 250 H HA 0.684 5.177 4.556 -0.105 0.000 0.343 250 H C 0.010 175.392 175.328 0.089 0.000 1.086 250 H CA -0.667 55.444 56.048 0.104 0.000 1.198 250 H CB 2.240 32.048 29.762 0.077 0.000 1.490 250 H HN 0.788 nan 8.280 nan 0.000 0.504 251 G N 0.762 109.673 108.800 0.185 0.000 3.211 251 G HA2 0.277 4.185 3.960 -0.085 0.000 0.262 251 G HA3 0.277 4.185 3.960 -0.085 0.000 0.262 251 G C 0.675 175.627 174.900 0.086 0.000 1.352 251 G CA -0.833 44.334 45.100 0.111 0.000 1.004 251 G HN 0.494 nan 8.290 nan 0.000 0.559 252 K N -1.143 119.291 120.400 0.056 0.000 2.147 252 K HA 0.015 4.284 4.320 -0.085 0.000 0.205 252 K C 0.515 177.139 176.600 0.040 0.000 1.049 252 K CA 2.287 58.599 56.287 0.041 0.000 0.936 252 K CB 0.183 32.699 32.500 0.027 0.000 0.722 252 K HN 0.349 nan 8.250 nan 0.000 0.446 253 D N -0.130 120.297 120.400 0.045 0.000 2.525 253 D HA 0.050 4.638 4.640 -0.085 0.000 0.231 253 D C -0.231 176.103 176.300 0.057 0.000 1.216 253 D CA 0.105 54.130 54.000 0.042 0.000 0.813 253 D CB 0.908 41.726 40.800 0.029 0.000 1.108 253 D HN 0.296 nan 8.370 nan 0.000 0.524 254 S N -0.426 115.321 115.700 0.079 0.000 2.556 254 S HA 0.678 5.097 4.470 -0.085 0.000 0.271 254 S C -0.929 173.766 174.600 0.158 0.000 1.135 254 S CA -0.519 57.742 58.200 0.102 0.000 0.858 254 S CB 2.693 65.943 63.200 0.082 0.000 1.114 254 S HN -0.134 nan 8.310 nan 0.000 0.468 255 S N 0.977 116.793 115.700 0.194 0.000 2.566 255 S HA 0.790 5.209 4.470 -0.085 0.000 0.298 255 S C -1.705 173.045 174.600 0.251 0.000 1.083 255 S CA -0.575 57.781 58.200 0.260 0.000 0.978 255 S CB 1.151 64.586 63.200 0.393 0.000 1.073 255 S HN 0.691 nan 8.310 nan 0.000 0.491 256 F N 2.581 122.542 119.950 0.019 0.000 2.507 256 F HA 0.679 5.155 4.527 -0.085 0.000 0.328 256 F C -1.354 174.446 175.800 0.000 0.000 1.136 256 F CA -0.891 57.114 58.000 0.008 0.000 0.930 256 F CB 0.570 39.557 39.000 -0.020 0.000 1.166 256 F HN 0.422 nan 8.300 nan 0.000 0.436 257 I N 6.405 126.678 120.570 -0.496 0.000 2.466 257 I HA 0.433 4.552 4.170 -0.085 0.000 0.289 257 I C -0.863 174.956 176.117 -0.498 0.000 1.026 257 I CA -0.694 60.385 61.300 -0.368 0.000 1.078 257 I CB 1.958 39.884 38.000 -0.124 0.000 1.249 257 I HN 0.503 nan 8.210 nan 0.000 0.429 258 K N 5.485 125.678 120.400 -0.344 0.000 2.498 258 K HA 0.547 4.815 4.320 -0.085 0.000 0.254 258 K C -1.847 174.732 176.600 -0.035 0.000 0.933 258 K CA -0.665 55.536 56.287 -0.143 0.000 0.806 258 K CB 2.339 34.777 32.500 -0.104 0.000 1.301 258 K HN 0.378 nan 8.250 nan 0.000 0.432 259 Y N 0.436 120.785 120.300 0.081 0.000 2.534 259 Y HA 0.612 5.126 4.550 -0.061 0.000 0.329 259 Y C 0.796 176.854 175.900 0.263 0.000 1.154 259 Y CA 0.492 58.691 58.100 0.164 0.000 1.192 259 Y CB 2.276 40.867 38.460 0.218 0.000 1.275 259 Y HN 0.885 nan 8.280 nan 0.000 0.491 260 G N 0.922 109.909 108.800 0.311 0.000 2.603 260 G HA2 -0.056 3.853 3.960 -0.085 0.000 0.686 260 G HA3 -0.056 3.853 3.960 -0.085 0.000 0.686 260 G C -2.001 172.833 174.900 -0.110 0.000 1.286 260 G CA -0.801 44.280 45.100 -0.031 0.000 0.871 260 G HN 0.696 nan 8.290 nan 0.000 0.568 261 I N 0.219 120.656 120.570 -0.222 0.000 2.689 261 I HA 0.424 4.543 4.170 -0.085 0.000 0.299 261 I C 0.106 176.128 176.117 -0.158 0.000 1.059 261 I CA -0.947 60.248 61.300 -0.176 0.000 1.055 261 I CB 1.726 39.618 38.000 -0.179 0.000 1.243 261 I HN 0.766 nan 8.210 nan 0.000 0.425 262 D N 4.383 124.712 120.400 -0.117 0.000 2.493 262 D HA 0.007 4.596 4.640 -0.085 0.000 0.240 262 D C 0.592 176.796 176.300 -0.161 0.000 1.142 262 D CA 0.404 54.330 54.000 -0.125 0.000 0.872 262 D CB 1.498 42.238 40.800 -0.099 0.000 1.173 262 D HN 0.772 nan 8.370 nan 0.000 0.467 263 G N 3.006 111.680 108.800 -0.210 0.000 3.337 263 G HA2 -0.052 3.856 3.960 -0.085 0.000 0.246 263 G HA3 -0.052 3.856 3.960 -0.085 0.000 0.246 263 G C 1.196 175.917 174.900 -0.299 0.000 1.131 263 G CA -0.088 44.879 45.100 -0.221 0.000 0.773 263 G HN 0.538 nan 8.290 nan 0.000 0.544 264 Q N 0.196 119.778 119.800 -0.363 0.000 2.050 264 Q HA -0.093 4.196 4.340 -0.085 0.000 0.202 264 Q C 2.127 178.125 176.000 -0.003 0.000 0.980 264 Q CA 1.238 56.808 55.803 -0.387 0.000 0.840 264 Q CB -0.020 28.418 28.738 -0.500 0.000 0.898 264 Q HN 0.529 nan 8.270 nan 0.000 0.424 265 E N 0.515 120.768 120.200 0.088 0.000 2.110 265 E HA -0.194 4.104 4.350 -0.085 0.000 0.193 265 E C 1.444 178.181 176.600 0.228 0.000 0.988 265 E CA 1.061 57.603 56.400 0.237 0.000 0.804 265 E CB 0.060 29.834 29.700 0.124 0.000 0.745 265 E HN 0.335 nan 8.360 nan 0.000 0.458 266 D N 0.182 120.632 120.400 0.085 0.000 2.144 266 D HA -0.085 4.503 4.640 -0.085 0.000 0.200 266 D C 1.818 178.148 176.300 0.049 0.000 0.978 266 D CA 1.118 55.152 54.000 0.058 0.000 0.833 266 D CB -0.185 40.609 40.800 -0.009 0.000 0.961 266 D HN 0.138 nan 8.370 nan 0.000 0.470 267 A N 0.586 123.396 122.820 -0.017 0.000 1.898 267 A HA -0.094 4.174 4.320 -0.085 0.000 0.216 267 A C 2.350 180.070 177.584 0.227 0.000 1.181 267 A CA 0.796 52.840 52.037 0.011 0.000 0.620 267 A CB -0.746 18.070 19.000 -0.306 0.000 0.819 267 A HN 0.194 nan 8.150 nan 0.000 0.442 268 L N -0.993 120.430 121.223 0.335 0.000 2.042 268 L HA -0.217 4.071 4.340 -0.085 0.000 0.210 268 L C 2.826 179.817 176.870 0.201 0.000 1.076 268 L CA 1.640 56.688 54.840 0.347 0.000 0.749 268 L CB -0.463 41.865 42.059 0.449 0.000 0.893 268 L HN 0.338 nan 8.230 nan 0.000 0.432 269 R N -0.121 120.485 120.500 0.176 0.000 2.115 269 R HA -0.076 4.212 4.340 -0.085 0.000 0.230 269 R C 2.224 178.565 176.300 0.068 0.000 1.111 269 R CA 1.136 57.294 56.100 0.096 0.000 0.976 269 R CB -0.406 29.956 30.300 0.103 0.000 0.870 269 R HN 0.328 nan 8.270 nan 0.000 0.445 270 A N 0.076 122.945 122.820 0.081 0.000 2.239 270 A HA 0.156 4.424 4.320 -0.085 0.000 0.209 270 A C 1.479 179.103 177.584 0.066 0.000 1.171 270 A CA 0.899 52.973 52.037 0.063 0.000 0.768 270 A CB -0.246 18.788 19.000 0.057 0.000 0.790 270 A HN 0.468 nan 8.150 nan 0.000 0.478 271 G N -1.166 107.683 108.800 0.082 0.000 2.157 271 G HA2 -0.243 3.665 3.960 -0.085 0.000 0.248 271 G HA3 -0.243 3.665 3.960 -0.085 0.000 0.248 271 G C 0.339 175.294 174.900 0.092 0.000 0.979 271 G CA 0.265 45.405 45.100 0.067 0.000 0.650 271 G HN 0.604 nan 8.290 nan 0.000 0.529 272 R N 0.147 120.742 120.500 0.158 0.000 2.560 272 R HA 0.621 4.910 4.340 -0.085 0.000 0.270 272 R C 0.205 176.645 176.300 0.234 0.000 1.074 272 R CA 0.010 56.240 56.100 0.216 0.000 1.140 272 R CB 0.625 31.105 30.300 0.300 0.000 1.073 272 R HN 0.222 nan 8.270 nan 0.000 0.527 273 K N 1.661 122.121 120.400 0.100 0.000 2.426 273 K HA 0.361 4.630 4.320 -0.085 0.000 0.251 273 K C -2.634 173.678 176.600 -0.479 0.000 0.941 273 K CA -2.093 54.077 56.287 -0.194 0.000 0.808 273 K CB 2.071 34.498 32.500 -0.122 0.000 1.265 273 K HN 0.273 nan 8.250 nan 0.000 0.432 274 P HA 0.063 nan 4.420 nan 0.000 0.265 274 P C -0.560 176.542 177.300 -0.330 0.000 1.222 274 P CA 0.487 62.988 63.100 -0.998 0.000 0.767 274 P CB 0.593 31.616 31.700 -1.129 0.000 0.801 275 E N 1.006 121.146 120.200 -0.099 0.000 2.608 275 E HA 0.031 4.330 4.350 -0.085 0.000 0.204 275 E C -0.330 176.288 176.600 0.030 0.000 0.884 275 E CA 0.057 56.442 56.400 -0.024 0.000 1.533 275 E CB 0.579 30.277 29.700 -0.002 0.000 1.559 275 E HN 0.590 nan 8.360 nan 0.000 0.864 276 D N -1.551 118.899 120.400 0.083 0.000 2.592 276 D HA 0.164 4.753 4.640 -0.085 0.000 0.263 276 D C -0.106 176.268 176.300 0.122 0.000 1.132 276 D CA -0.596 53.456 54.000 0.088 0.000 0.996 276 D CB 0.659 41.510 40.800 0.083 0.000 1.442 276 D HN -0.302 nan 8.370 nan 0.000 0.486 277 D N -1.236 119.223 120.400 0.098 0.000 2.311 277 D HA -0.102 4.487 4.640 -0.085 0.000 0.212 277 D C 1.461 177.836 176.300 0.125 0.000 0.972 277 D CA 1.572 55.634 54.000 0.103 0.000 0.887 277 D CB 0.090 40.934 40.800 0.073 0.000 0.915 277 D HN 0.362 nan 8.370 nan 0.000 0.497 278 S N -0.893 114.886 115.700 0.131 0.000 2.603 278 S HA -0.091 4.328 4.470 -0.085 0.000 0.220 278 S C 0.587 175.271 174.600 0.140 0.000 0.967 278 S CA -0.678 57.591 58.200 0.115 0.000 0.920 278 S CB -0.320 62.932 63.200 0.087 0.000 0.773 278 S HN 0.305 nan 8.310 nan 0.000 0.529 279 W N 2.218 123.529 121.300 0.018 0.000 2.223 279 W HA 0.333 4.942 4.660 -0.084 0.000 0.334 279 W C 1.048 177.564 176.519 -0.005 0.000 1.334 279 W CA 1.414 58.762 57.345 0.006 0.000 1.246 279 W CB 0.000 29.466 29.460 0.010 0.000 1.184 279 W HN 0.568 nan 8.180 nan 0.000 0.563 280 G N 3.243 111.664 108.800 -0.632 0.000 2.148 280 G HA2 -0.190 3.719 3.960 -0.085 0.000 0.254 280 G HA3 -0.190 3.719 3.960 -0.085 0.000 0.254 280 G C 0.100 174.891 174.900 -0.182 0.000 0.981 280 G CA 0.146 44.987 45.100 -0.432 0.000 0.670 280 G HN 1.101 nan 8.290 nan 0.000 0.528 281 A N -0.280 122.463 122.820 -0.128 0.000 2.425 281 A HA 0.539 4.808 4.320 -0.085 0.000 0.249 281 A C 0.492 178.073 177.584 -0.006 0.000 1.084 281 A CA 0.381 52.408 52.037 -0.016 0.000 0.781 281 A CB 0.445 19.457 19.000 0.020 0.000 1.019 281 A HN 0.317 nan 8.150 nan 0.000 0.490 282 D N 0.503 120.970 120.400 0.111 0.000 2.354 282 D HA 0.376 4.965 4.640 -0.085 0.000 0.247 282 D C -0.218 176.164 176.300 0.136 0.000 1.138 282 D CA -0.097 53.998 54.000 0.158 0.000 0.958 282 D CB 1.279 42.274 40.800 0.326 0.000 1.144 282 D HN 0.185 nan 8.370 nan 0.000 0.458 283 V N 4.226 124.181 119.914 0.067 0.000 2.488 283 V HA 0.100 4.169 4.120 -0.085 0.000 0.277 283 V C -1.293 174.657 176.094 -0.240 0.000 1.046 283 V CA -1.054 61.247 62.300 0.002 0.000 0.986 283 V CB 1.281 33.181 31.823 0.129 0.000 0.989 283 V HN 0.555 nan 8.190 nan 0.000 0.475 284 P HA -0.170 nan 4.420 nan 0.000 0.216 284 P C 1.344 178.246 177.300 -0.663 0.000 1.154 284 P CA 1.136 63.521 63.100 -1.191 0.000 0.865 284 P CB 0.308 31.636 31.700 -0.621 0.000 0.789 285 E N -2.059 117.937 120.200 -0.340 0.000 2.267 285 E HA -0.126 4.173 4.350 -0.085 0.000 0.197 285 E C 1.016 177.342 176.600 -0.457 0.000 0.998 285 E CA 0.988 57.162 56.400 -0.377 0.000 0.830 285 E CB -0.719 28.726 29.700 -0.424 0.000 0.751 285 E HN 0.384 nan 8.360 nan 0.000 0.491 286 F N -1.003 118.870 119.950 -0.129 0.000 2.653 286 F HA 0.155 4.627 4.527 -0.092 0.000 0.304 286 F C -0.007 175.881 175.800 0.147 0.000 1.092 286 F CA -0.590 57.416 58.000 0.010 0.000 1.279 286 F CB 0.229 39.246 39.000 0.029 0.000 1.044 286 F HN -0.132 nan 8.300 nan 0.000 0.564 287 Y N 1.281 121.662 120.300 0.136 0.000 2.683 287 Y HA 0.265 4.762 4.550 -0.088 0.000 0.340 287 Y C 1.235 177.180 175.900 0.074 0.000 1.245 287 Y CA -0.690 57.478 58.100 0.115 0.000 1.485 287 Y CB -0.198 38.310 38.460 0.080 0.000 1.328 287 Y HN 0.048 nan 8.280 nan 0.000 0.603 288 G N 2.318 111.260 108.800 0.236 0.000 2.569 288 G HA2 0.336 4.245 3.960 -0.085 0.000 0.249 288 G HA3 0.336 4.245 3.960 -0.085 0.000 0.249 288 G C -0.826 174.037 174.900 -0.061 0.000 1.216 288 G CA -0.799 44.222 45.100 -0.132 0.000 0.845 288 G HN 0.542 nan 8.290 nan 0.000 0.568 289 K N 0.068 120.319 120.400 -0.248 0.000 2.307 289 K HA 0.371 4.639 4.320 -0.085 0.000 0.263 289 K C -0.983 175.626 176.600 0.014 0.000 0.973 289 K CA -0.626 55.632 56.287 -0.048 0.000 0.846 289 K CB 2.039 34.523 32.500 -0.026 0.000 1.100 289 K HN 0.256 nan 8.250 nan 0.000 0.438 290 L N 2.618 123.956 121.223 0.192 0.000 2.272 290 L HA 0.347 4.635 4.340 -0.085 0.000 0.289 290 L C -0.821 176.133 176.870 0.141 0.000 1.032 290 L CA 0.306 55.304 54.840 0.263 0.000 0.810 290 L CB 1.567 43.785 42.059 0.265 0.000 1.205 290 L HN 0.501 nan 8.230 nan 0.000 0.422 291 T N 3.485 118.117 114.554 0.131 0.000 2.794 291 T HA 0.642 4.941 4.350 -0.085 0.000 0.280 291 T C -0.523 174.229 174.700 0.086 0.000 0.987 291 T CA -0.356 61.800 62.100 0.093 0.000 0.993 291 T CB 1.127 70.045 68.868 0.083 0.000 0.939 291 T HN 0.683 nan 8.240 nan 0.000 0.449 292 T N 3.541 118.132 114.554 0.062 0.000 2.886 292 T HA 0.598 4.897 4.350 -0.085 0.000 0.292 292 T C -0.374 174.349 174.700 0.038 0.000 1.012 292 T CA -0.567 61.563 62.100 0.050 0.000 0.982 292 T CB 1.067 69.959 68.868 0.040 0.000 1.018 292 T HN 0.415 nan 8.240 nan 0.000 0.451 293 I N 2.319 122.909 120.570 0.034 0.000 2.404 293 I HA 0.690 4.808 4.170 -0.085 0.000 0.293 293 I C 0.533 176.662 176.117 0.019 0.000 0.992 293 I CA -0.900 60.415 61.300 0.025 0.000 1.149 293 I CB 1.354 39.368 38.000 0.023 0.000 1.315 293 I HN 0.716 nan 8.210 nan 0.000 0.446 294 R N 4.537 125.046 120.500 0.015 0.000 2.412 294 R HA 0.671 4.960 4.340 -0.085 0.000 0.304 294 R C 0.481 176.786 176.300 0.010 0.000 1.066 294 R CA -0.172 55.935 56.100 0.012 0.000 0.923 294 R CB 0.531 30.837 30.300 0.011 0.000 1.156 294 R HN 1.075 nan 8.270 nan 0.000 0.513 295 G N 1.258 110.063 108.800 0.009 0.000 2.646 295 G HA2 -0.370 3.539 3.960 -0.085 0.000 0.324 295 G HA3 -0.370 3.539 3.960 -0.085 0.000 0.324 295 G C 1.565 176.469 174.900 0.007 0.000 1.195 295 G CA 2.026 47.130 45.100 0.007 0.000 0.976 295 G HN 2.017 nan 8.290 nan 0.000 0.546 296 S N 0.201 115.904 115.700 0.006 0.000 2.535 296 S HA 0.359 4.778 4.470 -0.085 0.000 0.214 296 S C 0.460 175.064 174.600 0.007 0.000 0.980 296 S CA 1.106 59.310 58.200 0.006 0.000 0.907 296 S CB 0.459 63.661 63.200 0.004 0.000 0.790 296 S HN 0.861 nan 8.310 nan 0.000 0.510 297 D N 2.249 122.654 120.400 0.008 0.000 2.317 297 D HA 0.299 4.888 4.640 -0.085 0.000 0.252 297 D C -0.500 175.808 176.300 0.013 0.000 1.174 297 D CA -0.077 53.929 54.000 0.010 0.000 0.866 297 D CB 0.709 41.515 40.800 0.009 0.000 1.127 297 D HN 0.218 nan 8.370 nan 0.000 0.467 298 K N 3.468 123.876 120.400 0.014 0.000 2.265 298 K HA 0.308 4.576 4.320 -0.085 0.000 0.267 298 K C -0.933 175.679 176.600 0.020 0.000 0.994 298 K CA -0.909 55.389 56.287 0.018 0.000 0.860 298 K CB 0.752 33.261 32.500 0.016 0.000 1.099 298 K HN 0.373 nan 8.250 nan 0.000 0.448 299 K N 2.757 123.172 120.400 0.026 0.000 2.378 299 K HA 0.380 4.649 4.320 -0.085 0.000 0.252 299 K C -1.552 175.070 176.600 0.036 0.000 0.931 299 K CA -0.511 55.792 56.287 0.027 0.000 0.794 299 K CB 1.998 34.513 32.500 0.024 0.000 1.181 299 K HN 0.539 nan 8.250 nan 0.000 0.425 300 T N 2.722 117.297 114.554 0.036 0.000 2.861 300 T HA 0.302 4.601 4.350 -0.085 0.000 0.287 300 T C -1.490 173.237 174.700 0.046 0.000 1.003 300 T CA -0.674 61.453 62.100 0.044 0.000 0.977 300 T CB 1.449 70.339 68.868 0.036 0.000 0.996 300 T HN 0.680 nan 8.240 nan 0.000 0.448 301 E N 1.723 121.959 120.200 0.061 0.000 2.278 301 E HA 0.376 4.675 4.350 -0.085 0.000 0.272 301 E C -1.066 175.586 176.600 0.087 0.000 0.890 301 E CA -0.597 55.841 56.400 0.064 0.000 0.770 301 E CB 1.322 31.057 29.700 0.058 0.000 1.212 301 E HN 0.483 nan 8.360 nan 0.000 0.415 302 T N 4.840 119.446 114.554 0.087 0.000 2.814 302 T HA 0.250 4.549 4.350 -0.085 0.000 0.297 302 T C 0.100 174.868 174.700 0.114 0.000 0.956 302 T CA -0.237 61.937 62.100 0.124 0.000 1.123 302 T CB 0.091 69.045 68.868 0.143 0.000 0.902 302 T HN 0.296 nan 8.240 nan 0.000 0.528 303 I N 6.373 127.020 120.570 0.128 0.000 2.307 303 I HA 0.297 4.416 4.170 -0.085 0.000 0.289 303 I C -2.242 173.747 176.117 -0.214 0.000 1.021 303 I CA -3.536 57.783 61.300 0.031 0.000 1.224 303 I CB 0.753 38.845 38.000 0.152 0.000 1.376 303 I HN 0.288 nan 8.210 nan 0.000 0.470 304 P HA 0.093 nan 4.420 nan 0.000 0.267 304 P C -0.114 176.813 177.300 -0.621 0.000 1.205 304 P CA 0.120 62.570 63.100 -1.084 0.000 0.765 304 P CB 0.431 31.793 31.700 -0.564 0.000 0.828 305 S N 1.597 116.929 115.700 -0.613 0.000 2.562 305 S HA 0.128 4.546 4.470 -0.085 0.000 0.281 305 S C 0.466 174.996 174.600 -0.117 0.000 1.333 305 S CA -0.626 57.467 58.200 -0.178 0.000 1.052 305 S CB 0.204 63.415 63.200 0.017 0.000 0.884 305 S HN 0.183 nan 8.310 nan 0.000 0.506 306 V N 3.573 123.442 119.914 -0.076 0.000 2.715 306 V HA 0.051 4.120 4.120 -0.085 0.000 0.299 306 V C 0.585 176.681 176.094 0.003 0.000 1.054 306 V CA -0.593 61.684 62.300 -0.038 0.000 1.077 306 V CB 0.153 31.953 31.823 -0.039 0.000 0.972 306 V HN 0.715 nan 8.190 nan 0.000 0.484 307 N N 2.933 121.649 118.700 0.027 0.000 2.454 307 N HA 0.224 4.913 4.740 -0.085 0.000 0.260 307 N C 0.543 176.093 175.510 0.067 0.000 1.218 307 N CA 0.677 53.754 53.050 0.044 0.000 0.904 307 N CB 0.682 39.213 38.487 0.073 0.000 1.065 307 N HN 0.946 nan 8.380 nan 0.000 0.462 308 G N 0.537 109.349 108.800 0.019 0.000 2.559 308 G HA2 0.224 4.133 3.960 -0.085 0.000 0.235 308 G HA3 0.224 4.133 3.960 -0.085 0.000 0.235 308 G C 0.038 175.017 174.900 0.132 0.000 1.266 308 G CA -0.181 44.931 45.100 0.019 0.000 0.847 308 G HN 0.457 nan 8.290 nan 0.000 0.583 309 S N 0.747 116.577 115.700 0.217 0.000 2.630 309 S HA 0.203 4.622 4.470 -0.085 0.000 0.173 309 S C 0.588 175.387 174.600 0.330 0.000 1.048 309 S CA -0.588 57.788 58.200 0.294 0.000 1.172 309 S CB -0.412 62.959 63.200 0.286 0.000 1.638 309 S HN 0.498 nan 8.310 nan 0.000 0.429 310 Y N 1.002 121.464 120.300 0.269 0.000 2.298 310 Y HA -0.090 4.408 4.550 -0.087 0.000 0.287 310 Y C 1.909 177.840 175.900 0.052 0.000 1.164 310 Y CA 0.675 58.862 58.100 0.145 0.000 1.229 310 Y CB -0.551 38.033 38.460 0.208 0.000 0.977 310 Y HN 0.491 nan 8.280 nan 0.000 0.538 311 L N -0.830 120.514 121.223 0.203 0.000 2.187 311 L HA -0.253 4.036 4.340 -0.085 0.000 0.213 311 L C 2.166 179.057 176.870 0.035 0.000 1.100 311 L CA 1.657 56.571 54.840 0.122 0.000 0.765 311 L CB -0.781 41.303 42.059 0.042 0.000 0.904 311 L HN 0.213 nan 8.230 nan 0.000 0.437 312 T N -1.341 113.147 114.554 -0.111 0.000 2.759 312 T HA -0.285 4.014 4.350 -0.085 0.000 0.269 312 T C 1.603 176.019 174.700 -0.473 0.000 1.042 312 T CA 1.506 63.436 62.100 -0.284 0.000 1.140 312 T CB -0.417 68.219 68.868 -0.387 0.000 0.864 312 T HN 0.362 nan 8.240 nan 0.000 0.455 313 Y N 0.651 120.450 120.300 -0.834 0.000 2.081 313 Y HA -0.277 4.222 4.550 -0.085 0.000 0.280 313 Y C 2.057 177.716 175.900 -0.400 0.000 1.163 313 Y CA 1.438 59.047 58.100 -0.819 0.000 1.135 313 Y CB -0.388 37.602 38.460 -0.784 0.000 0.970 313 Y HN 0.205 nan 8.280 nan 0.000 0.498 314 Y N -0.112 120.233 120.300 0.075 0.000 2.395 314 Y HA -0.023 4.476 4.550 -0.085 0.000 0.293 314 Y C 2.462 178.444 175.900 0.137 0.000 1.123 314 Y CA 1.027 59.197 58.100 0.115 0.000 1.227 314 Y CB -0.291 38.231 38.460 0.105 0.000 1.012 314 Y HN 0.032 nan 8.280 nan 0.000 0.552 315 R N 0.071 120.673 120.500 0.169 0.000 2.096 315 R HA -0.146 4.142 4.340 -0.085 0.000 0.235 315 R C 2.051 178.353 176.300 0.003 0.000 1.127 315 R CA 1.357 57.512 56.100 0.091 0.000 0.968 315 R CB -0.120 30.201 30.300 0.036 0.000 0.861 315 R HN 0.288 nan 8.270 nan 0.000 0.440 316 K N 0.285 120.625 120.400 -0.099 0.000 2.057 316 K HA -0.059 4.210 4.320 -0.085 0.000 0.206 316 K C 2.055 178.571 176.600 -0.140 0.000 1.050 316 K CA 0.949 57.151 56.287 -0.142 0.000 0.935 316 K CB 0.004 32.374 32.500 -0.217 0.000 0.715 316 K HN 0.064 nan 8.250 nan 0.000 0.439 317 I N 1.371 121.835 120.570 -0.175 0.000 2.163 317 I HA -0.273 3.846 4.170 -0.085 0.000 0.243 317 I C 2.510 178.638 176.117 0.019 0.000 1.085 317 I CA 1.370 62.618 61.300 -0.086 0.000 1.347 317 I CB -1.336 36.664 38.000 -0.000 0.000 1.044 317 I HN 0.137 nan 8.210 nan 0.000 0.408 318 A N 0.805 123.675 122.820 0.084 0.000 1.903 318 A HA -0.261 4.008 4.320 -0.085 0.000 0.219 318 A C 2.225 179.766 177.584 -0.073 0.000 1.191 318 A CA 2.152 54.151 52.037 -0.063 0.000 0.638 318 A CB -0.799 18.101 19.000 -0.166 0.000 0.823 318 A HN 0.542 nan 8.150 nan 0.000 0.451 319 E N -0.364 119.802 120.200 -0.058 0.000 2.208 319 E HA -0.070 4.229 4.350 -0.085 0.000 0.193 319 E C 2.261 178.826 176.600 -0.059 0.000 0.988 319 E CA 0.962 57.330 56.400 -0.055 0.000 0.828 319 E CB -0.102 29.573 29.700 -0.041 0.000 0.763 319 E HN 0.605 nan 8.360 nan 0.000 0.478 320 S N 0.927 116.583 115.700 -0.074 0.000 2.355 320 S HA -0.102 4.317 4.470 -0.085 0.000 0.222 320 S C 2.035 176.564 174.600 -0.118 0.000 1.031 320 S CA 0.778 58.922 58.200 -0.094 0.000 0.993 320 S CB -0.104 63.027 63.200 -0.115 0.000 0.859 320 S HN 0.199 nan 8.310 nan 0.000 0.453 321 I N 0.644 121.140 120.570 -0.124 0.000 2.252 321 I HA -0.134 3.985 4.170 -0.085 0.000 0.245 321 I C 2.652 178.744 176.117 -0.041 0.000 1.102 321 I CA 1.213 62.446 61.300 -0.113 0.000 1.385 321 I CB -0.118 37.865 38.000 -0.029 0.000 1.064 321 I HN 0.113 nan 8.210 nan 0.000 0.414 322 R N 0.071 120.543 120.500 -0.047 0.000 2.156 322 R HA 0.040 4.329 4.340 -0.085 0.000 0.207 322 R C 1.177 177.459 176.300 -0.031 0.000 1.040 322 R CA 0.761 56.839 56.100 -0.037 0.000 1.013 322 R CB 0.311 30.577 30.300 -0.056 0.000 0.931 322 R HN 0.241 nan 8.270 nan 0.000 0.465 323 E N -1.785 118.394 120.200 -0.036 0.000 2.759 323 E HA 0.190 4.489 4.350 -0.085 0.000 0.220 323 E C 0.052 176.636 176.600 -0.026 0.000 0.974 323 E CA 0.301 56.685 56.400 -0.027 0.000 1.148 323 E CB 1.753 31.436 29.700 -0.027 0.000 1.059 323 E HN 0.342 nan 8.360 nan 0.000 0.493 324 G N 1.481 110.261 108.800 -0.033 0.000 2.166 324 G HA2 -0.364 3.545 3.960 -0.085 0.000 0.260 324 G HA3 -0.364 3.545 3.960 -0.085 0.000 0.260 324 G C 0.510 175.392 174.900 -0.030 0.000 0.986 324 G CA 0.271 45.352 45.100 -0.031 0.000 0.683 324 G HN 0.478 nan 8.290 nan 0.000 0.527 325 A N -0.130 122.670 122.820 -0.033 0.000 2.406 325 A HA 0.770 5.039 4.320 -0.085 0.000 0.243 325 A C 1.190 178.758 177.584 -0.027 0.000 1.082 325 A CA 0.860 52.882 52.037 -0.025 0.000 0.786 325 A CB 0.245 19.230 19.000 -0.024 0.000 1.029 325 A HN 2.127 nan 8.150 nan 0.000 0.495 326 A N 0.820 123.634 122.820 -0.011 0.000 2.498 326 A HA 0.462 4.731 4.320 -0.085 0.000 0.239 326 A C 0.353 177.929 177.584 -0.013 0.000 1.068 326 A CA -0.223 51.813 52.037 -0.003 0.000 0.766 326 A CB -0.328 18.684 19.000 0.019 0.000 1.003 326 A HN 0.798 nan 8.150 nan 0.000 0.497 327 L N 3.728 124.941 121.223 -0.016 0.000 2.461 327 L HA 0.126 4.415 4.340 -0.085 0.000 0.272 327 L C -0.733 176.136 176.870 -0.001 0.000 1.197 327 L CA -1.171 53.646 54.840 -0.037 0.000 0.836 327 L CB 0.594 42.642 42.059 -0.020 0.000 1.105 327 L HN 0.659 nan 8.230 nan 0.000 0.477 328 P HA -0.045 nan 4.420 nan 0.000 0.219 328 P C -0.005 177.446 177.300 0.252 0.000 1.150 328 P CA 0.901 64.053 63.100 0.086 0.000 0.814 328 P CB 0.449 32.018 31.700 -0.218 0.000 0.787 329 V N 0.328 120.364 119.914 0.204 0.000 2.623 329 V HA 0.268 4.337 4.120 -0.085 0.000 0.304 329 V C 0.153 176.348 176.094 0.168 0.000 1.054 329 V CA -0.662 61.783 62.300 0.242 0.000 0.882 329 V CB 1.918 33.974 31.823 0.387 0.000 1.002 329 V HN 0.117 nan 8.190 nan 0.000 0.424 330 T N 1.591 116.223 114.554 0.131 0.000 2.922 330 T HA 0.624 4.923 4.350 -0.085 0.000 0.285 330 T C 1.387 176.155 174.700 0.112 0.000 1.005 330 T CA 0.165 62.325 62.100 0.100 0.000 1.061 330 T CB 1.880 70.794 68.868 0.076 0.000 1.007 330 T HN 0.917 nan 8.240 nan 0.000 0.502 331 A N 1.119 123.996 122.820 0.096 0.000 1.927 331 A HA -0.177 4.092 4.320 -0.085 0.000 0.220 331 A C 2.230 179.869 177.584 0.092 0.000 1.185 331 A CA 2.320 54.415 52.037 0.097 0.000 0.639 331 A CB -1.247 17.800 19.000 0.078 0.000 0.820 331 A HN 0.993 nan 8.150 nan 0.000 0.451 332 E N 0.070 120.315 120.200 0.076 0.000 2.110 332 E HA -0.187 4.112 4.350 -0.085 0.000 0.193 332 E C 1.841 178.480 176.600 0.065 0.000 0.988 332 E CA 1.825 58.264 56.400 0.065 0.000 0.804 332 E CB -0.327 29.405 29.700 0.054 0.000 0.745 332 E HN 0.723 nan 8.360 nan 0.000 0.458 333 E N -0.843 119.399 120.200 0.070 0.000 2.085 333 E HA -0.148 4.150 4.350 -0.085 0.000 0.194 333 E C 2.007 178.632 176.600 0.042 0.000 0.994 333 E CA 1.147 57.578 56.400 0.051 0.000 0.801 333 E CB -0.431 29.303 29.700 0.058 0.000 0.743 333 E HN 0.444 nan 8.360 nan 0.000 0.453 334 G N 0.805 109.673 108.800 0.113 0.000 2.402 334 G HA2 -0.233 3.676 3.960 -0.085 0.000 0.216 334 G HA3 -0.233 3.676 3.960 -0.085 0.000 0.216 334 G C 1.575 176.554 174.900 0.131 0.000 1.162 334 G CA 0.641 45.852 45.100 0.184 0.000 0.777 334 G HN 0.129 nan 8.290 nan 0.000 0.539 335 I N 1.067 121.698 120.570 0.103 0.000 2.226 335 I HA -0.183 3.935 4.170 -0.085 0.000 0.245 335 I C 2.492 178.645 176.117 0.059 0.000 1.100 335 I CA 0.825 62.175 61.300 0.085 0.000 1.374 335 I CB -0.220 37.825 38.000 0.076 0.000 1.057 335 I HN 0.043 nan 8.210 nan 0.000 0.413 336 N N 0.506 119.232 118.700 0.043 0.000 2.149 336 N HA -0.135 4.554 4.740 -0.085 0.000 0.188 336 N C 1.930 177.445 175.510 0.007 0.000 1.019 336 N CA 1.118 54.183 53.050 0.025 0.000 0.857 336 N CB -0.455 38.047 38.487 0.024 0.000 0.997 336 N HN 0.167 nan 8.380 nan 0.000 0.426 337 V N 1.744 121.655 119.914 -0.004 0.000 2.287 337 V HA -0.195 3.874 4.120 -0.085 0.000 0.248 337 V C 2.194 178.280 176.094 -0.013 0.000 1.053 337 V CA 1.116 63.398 62.300 -0.029 0.000 1.027 337 V CB -0.356 31.434 31.823 -0.054 0.000 0.646 337 V HN 0.221 nan 8.190 nan 0.000 0.447 338 I N -0.144 120.447 120.570 0.035 0.000 2.286 338 I HA -0.173 3.946 4.170 -0.085 0.000 0.248 338 I C 2.586 178.707 176.117 0.008 0.000 1.115 338 I CA 1.458 62.786 61.300 0.047 0.000 1.392 338 I CB -1.392 36.677 38.000 0.114 0.000 1.065 338 I HN 0.332 nan 8.210 nan 0.000 0.418 339 R N 0.399 120.905 120.500 0.011 0.000 2.105 339 R HA -0.144 4.145 4.340 -0.085 0.000 0.239 339 R C 2.210 178.494 176.300 -0.026 0.000 1.135 339 R CA 1.185 57.285 56.100 -0.001 0.000 0.967 339 R CB -0.143 30.161 30.300 0.006 0.000 0.861 339 R HN 0.270 nan 8.270 nan 0.000 0.442 340 I N 0.701 121.247 120.570 -0.039 0.000 2.315 340 I HA -0.210 3.909 4.170 -0.085 0.000 0.248 340 I C 2.298 178.358 176.117 -0.095 0.000 1.117 340 I CA 1.336 62.603 61.300 -0.056 0.000 1.404 340 I CB -0.699 37.272 38.000 -0.048 0.000 1.071 340 I HN 0.158 nan 8.210 nan 0.000 0.419 341 I N 0.665 121.149 120.570 -0.143 0.000 2.202 341 I HA -0.254 3.865 4.170 -0.085 0.000 0.242 341 I C 2.443 178.446 176.117 -0.191 0.000 1.091 341 I CA 1.242 62.389 61.300 -0.255 0.000 1.368 341 I CB -0.351 37.373 38.000 -0.461 0.000 1.058 341 I HN 0.229 nan 8.210 nan 0.000 0.410 342 E N 0.966 121.103 120.200 -0.104 0.000 2.110 342 E HA -0.204 4.094 4.350 -0.085 0.000 0.193 342 E C 2.339 178.917 176.600 -0.038 0.000 0.988 342 E CA 1.268 57.641 56.400 -0.044 0.000 0.804 342 E CB -0.153 29.547 29.700 -0.001 0.000 0.745 342 E HN 0.521 nan 8.360 nan 0.000 0.458 343 A N 1.469 124.264 122.820 -0.041 0.000 1.930 343 A HA -0.047 4.222 4.320 -0.085 0.000 0.217 343 A C 2.374 179.942 177.584 -0.027 0.000 1.175 343 A CA 1.497 53.517 52.037 -0.029 0.000 0.627 343 A CB -0.445 18.537 19.000 -0.030 0.000 0.815 343 A HN 0.280 nan 8.150 nan 0.000 0.443 344 A N -0.407 122.386 122.820 -0.045 0.000 1.898 344 A HA -0.096 4.173 4.320 -0.085 0.000 0.216 344 A C 2.241 179.817 177.584 -0.014 0.000 1.181 344 A CA 1.753 53.774 52.037 -0.026 0.000 0.620 344 A CB -0.548 18.421 19.000 -0.052 0.000 0.819 344 A HN 0.517 nan 8.150 nan 0.000 0.442 345 M N -1.095 118.481 119.600 -0.040 0.000 2.117 345 M HA -0.185 4.244 4.480 -0.085 0.000 0.262 345 M C 2.176 178.479 176.300 0.006 0.000 1.065 345 M CA 2.082 57.374 55.300 -0.014 0.000 1.114 345 M CB -0.331 32.256 32.600 -0.023 0.000 1.361 345 M HN 0.646 nan 8.290 nan 0.000 0.408 346 E N -0.188 120.013 120.200 0.001 0.000 2.072 346 E HA -0.179 4.120 4.350 -0.085 0.000 0.191 346 E C 2.059 178.666 176.600 0.012 0.000 0.985 346 E CA 1.513 57.917 56.400 0.007 0.000 0.801 346 E CB -0.001 29.701 29.700 0.003 0.000 0.750 346 E HN 0.326 nan 8.360 nan 0.000 0.452 347 S N -0.409 115.298 115.700 0.012 0.000 2.359 347 S HA -0.224 4.194 4.470 -0.085 0.000 0.224 347 S C 2.124 176.742 174.600 0.030 0.000 1.035 347 S CA 1.827 60.039 58.200 0.020 0.000 1.018 347 S CB -0.581 62.634 63.200 0.024 0.000 0.876 347 S HN 0.358 nan 8.310 nan 0.000 0.448 348 S N 0.517 116.240 115.700 0.039 0.000 2.368 348 S HA -0.092 4.327 4.470 -0.085 0.000 0.225 348 S C 1.975 176.598 174.600 0.038 0.000 1.030 348 S CA 1.780 60.011 58.200 0.052 0.000 0.999 348 S CB -0.481 62.760 63.200 0.068 0.000 0.844 348 S HN 0.664 nan 8.310 nan 0.000 0.459 349 K N 0.214 120.632 120.400 0.030 0.000 2.103 349 K HA -0.005 4.264 4.320 -0.085 0.000 0.204 349 K C 1.483 178.094 176.600 0.018 0.000 1.052 349 K CA 1.295 57.596 56.287 0.024 0.000 0.945 349 K CB -0.030 32.483 32.500 0.021 0.000 0.722 349 K HN 0.258 nan 8.250 nan 0.000 0.443 350 E N 0.734 120.944 120.200 0.017 0.000 2.479 350 E HA -0.018 4.281 4.350 -0.085 0.000 0.193 350 E C -0.247 176.360 176.600 0.013 0.000 1.049 350 E CA 0.159 56.567 56.400 0.013 0.000 0.870 350 E CB 0.529 30.235 29.700 0.010 0.000 0.944 350 E HN 0.153 nan 8.360 nan 0.000 0.492 351 K N 0.642 121.052 120.400 0.017 0.000 3.035 351 K HA -0.234 4.035 4.320 -0.085 0.000 0.262 351 K C 0.181 176.790 176.600 0.014 0.000 1.024 351 K CA 0.887 57.184 56.287 0.016 0.000 0.748 351 K CB -1.978 30.529 32.500 0.011 0.000 1.247 351 K HN 0.500 nan 8.250 nan 0.000 0.482 352 R N -2.927 117.583 120.500 0.015 0.000 2.781 352 R HA 0.505 4.794 4.340 -0.085 0.000 0.269 352 R C -0.767 175.541 176.300 0.013 0.000 1.025 352 R CA -1.007 55.100 56.100 0.012 0.000 0.914 352 R CB 0.620 30.925 30.300 0.008 0.000 1.236 352 R HN -0.149 nan 8.270 nan 0.000 0.465 353 T N 1.863 116.423 114.554 0.010 0.000 2.901 353 T HA 0.263 4.562 4.350 -0.085 0.000 0.301 353 T C 0.153 174.853 174.700 -0.001 0.000 1.012 353 T CA -0.094 62.010 62.100 0.006 0.000 1.135 353 T CB 0.285 69.155 68.868 0.003 0.000 0.936 353 T HN 0.238 nan 8.240 nan 0.000 0.539 354 I N 3.910 124.477 120.570 -0.005 0.000 2.330 354 I HA 0.278 4.397 4.170 -0.085 0.000 0.289 354 I C 0.076 176.181 176.117 -0.020 0.000 1.001 354 I CA -0.917 60.377 61.300 -0.010 0.000 1.193 354 I CB 1.134 39.128 38.000 -0.009 0.000 1.345 354 I HN 0.524 nan 8.210 nan 0.000 0.461 355 M N 6.602 126.190 119.600 -0.019 0.000 2.228 355 M HA 0.293 4.722 4.480 -0.085 0.000 0.351 355 M C 0.136 176.420 176.300 -0.026 0.000 1.233 355 M CA 0.370 55.655 55.300 -0.026 0.000 1.129 355 M CB 0.313 32.901 32.600 -0.019 0.000 1.604 355 M HN 0.324 nan 8.290 nan 0.000 0.457 356 L N 0.000 121.202 121.223 -0.036 0.000 2.949 356 L HA 0.000 4.289 4.340 -0.085 0.000 0.249 356 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 356 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502