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 1nsv_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLNGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.636 174.600 0.060 0.000 1.055 2 S CA 0.000 58.232 58.200 0.053 0.000 1.107 2 S CB 0.000 63.226 63.200 0.043 0.000 0.593 3 I N 1.668 122.270 120.570 0.053 0.000 2.509 3 I HA 0.606 4.771 4.170 -0.007 0.000 0.293 3 I C -0.579 175.565 176.117 0.045 0.000 1.020 3 I CA -0.648 60.685 61.300 0.055 0.000 1.088 3 I CB 2.083 40.120 38.000 0.061 0.000 1.267 3 I HN 0.469 nan 8.210 nan 0.000 0.430 4 K N 6.573 126.995 120.400 0.037 0.000 2.443 4 K HA 0.640 4.956 4.320 -0.007 0.000 0.252 4 K C -1.271 175.352 176.600 0.038 0.000 0.933 4 K CA -0.597 55.711 56.287 0.036 0.000 0.792 4 K CB 2.808 35.323 32.500 0.026 0.000 1.185 4 K HN 0.482 nan 8.250 nan 0.000 0.425 5 I N 3.713 124.316 120.570 0.056 0.000 2.433 5 I HA 0.456 4.622 4.170 -0.007 0.000 0.292 5 I C 0.127 176.290 176.117 0.076 0.000 1.001 5 I CA -0.625 60.719 61.300 0.073 0.000 1.119 5 I CB 1.572 39.645 38.000 0.121 0.000 1.289 5 I HN 0.500 nan 8.210 nan 0.000 0.438 6 R N 2.814 123.361 120.500 0.079 0.000 2.817 6 R HA 0.527 4.862 4.340 -0.007 0.000 0.268 6 R C -1.459 174.922 176.300 0.135 0.000 1.027 6 R CA -0.945 55.213 56.100 0.096 0.000 0.928 6 R CB 1.265 31.616 30.300 0.085 0.000 1.228 6 R HN 0.394 nan 8.270 nan 0.000 0.469 7 D N 0.403 120.884 120.400 0.136 0.000 2.390 7 D HA 0.011 4.646 4.640 -0.007 0.000 0.249 7 D C -0.499 175.943 176.300 0.238 0.000 1.144 7 D CA -0.217 53.879 54.000 0.159 0.000 0.880 7 D CB 0.579 41.444 40.800 0.107 0.000 1.182 7 D HN 0.490 nan 8.370 nan 0.000 0.451 8 F N 2.605 122.586 119.950 0.052 0.000 2.678 8 F HA 0.390 4.912 4.527 -0.008 0.000 0.305 8 F C 0.633 176.464 175.800 0.051 0.000 1.090 8 F CA 0.893 58.924 58.000 0.050 0.000 1.272 8 F CB 0.183 39.210 39.000 0.045 0.000 1.060 8 F HN 0.610 nan 8.300 nan 0.000 0.576 9 G N 0.454 109.273 108.800 0.032 0.000 2.770 9 G HA2 -0.031 3.924 3.960 -0.007 0.000 0.686 9 G HA3 -0.031 3.924 3.960 -0.007 0.000 0.686 9 G C 0.170 175.073 174.900 0.006 0.000 1.180 9 G CA -0.590 44.481 45.100 -0.049 0.000 0.767 9 G HN 0.490 nan 8.290 nan 0.000 0.646 10 L N -0.151 121.073 121.223 0.002 0.000 4.429 10 L HA -0.222 4.114 4.340 -0.007 0.000 0.422 10 L C 2.107 179.007 176.870 0.050 0.000 1.149 10 L CA 1.682 56.533 54.840 0.018 0.000 0.972 10 L CB -1.399 40.666 42.059 0.009 0.000 2.059 10 L HN 2.990 nan 8.230 nan 0.000 0.870 11 G N -1.005 107.836 108.800 0.067 0.000 2.175 11 G HA2 -0.292 3.663 3.960 -0.007 0.000 0.244 11 G HA3 -0.292 3.663 3.960 -0.007 0.000 0.244 11 G C 0.299 175.279 174.900 0.133 0.000 0.982 11 G CA 0.568 45.721 45.100 0.089 0.000 0.641 11 G HN 0.984 nan 8.290 nan 0.000 0.527 12 S N 0.065 115.858 115.700 0.155 0.000 2.617 12 S HA 0.668 5.134 4.470 -0.007 0.000 0.269 12 S C -0.502 174.243 174.600 0.242 0.000 1.292 12 S CA -0.266 58.060 58.200 0.210 0.000 1.010 12 S CB 2.194 65.540 63.200 0.242 0.000 0.944 12 S HN 0.157 nan 8.310 nan 0.000 0.536 13 D N 0.233 120.768 120.400 0.225 0.000 2.269 13 D HA 0.548 5.184 4.640 -0.007 0.000 0.244 13 D C -1.055 175.272 176.300 0.044 0.000 0.992 13 D CA -0.468 53.641 54.000 0.182 0.000 0.894 13 D CB 1.616 42.552 40.800 0.227 0.000 1.248 13 D HN 0.461 nan 8.370 nan 0.000 0.468 14 L N 1.774 122.993 121.223 -0.006 0.000 2.325 14 L HA 0.487 4.822 4.340 -0.007 0.000 0.281 14 L C -1.361 175.435 176.870 -0.123 0.000 1.004 14 L CA -0.413 54.296 54.840 -0.218 0.000 0.823 14 L CB 0.972 42.876 42.059 -0.259 0.000 1.236 14 L HN 0.243 nan 8.230 nan 0.000 0.415 15 I N 4.104 124.587 120.570 -0.145 0.000 2.330 15 I HA 0.428 4.593 4.170 -0.007 0.000 0.289 15 I C -0.146 175.915 176.117 -0.094 0.000 1.001 15 I CA 0.244 61.504 61.300 -0.066 0.000 1.193 15 I CB 1.554 39.521 38.000 -0.054 0.000 1.345 15 I HN 0.529 nan 8.210 nan 0.000 0.461 16 S N 7.140 122.795 115.700 -0.075 0.000 2.449 16 S HA 0.712 5.177 4.470 -0.007 0.000 0.310 16 S C -0.419 174.158 174.600 -0.038 0.000 1.096 16 S CA -0.700 57.431 58.200 -0.115 0.000 1.095 16 S CB 0.992 64.133 63.200 -0.097 0.000 1.007 16 S HN 0.339 nan 8.310 nan 0.000 0.474 17 L N 2.661 123.855 121.223 -0.048 0.000 2.333 17 L HA 0.589 4.925 4.340 -0.007 0.000 0.280 17 L C -0.258 176.685 176.870 0.123 0.000 1.004 17 L CA -0.593 54.293 54.840 0.076 0.000 0.820 17 L CB 1.716 43.888 42.059 0.189 0.000 1.247 17 L HN 0.464 nan 8.230 nan 0.000 0.416 18 T N 1.968 116.609 114.554 0.145 0.000 2.786 18 T HA 0.308 4.653 4.350 -0.007 0.000 0.283 18 T C -0.078 174.728 174.700 0.178 0.000 0.992 18 T CA -0.751 61.450 62.100 0.170 0.000 0.954 18 T CB 1.212 70.138 68.868 0.097 0.000 0.934 18 T HN 0.687 nan 8.240 nan 0.000 0.440 19 N N 2.455 121.289 118.700 0.223 0.000 2.431 19 N HA 0.280 5.015 4.740 -0.007 0.000 0.289 19 N C 0.986 176.529 175.510 0.055 0.000 1.277 19 N CA -0.747 52.355 53.050 0.087 0.000 0.972 19 N CB 0.569 39.003 38.487 -0.087 0.000 1.143 19 N HN 0.240 nan 8.380 nan 0.000 0.578 20 K N -1.099 119.307 120.400 0.009 0.000 2.209 20 K HA 0.028 4.343 4.320 -0.007 0.000 0.204 20 K C 1.430 178.043 176.600 0.023 0.000 1.048 20 K CA 1.530 57.823 56.287 0.011 0.000 0.940 20 K CB -0.385 32.111 32.500 -0.007 0.000 0.729 20 K HN 0.648 nan 8.250 nan 0.000 0.451 21 A N -0.445 122.393 122.820 0.030 0.000 2.238 21 A HA 0.223 4.539 4.320 -0.007 0.000 0.208 21 A C 1.311 178.933 177.584 0.063 0.000 1.177 21 A CA 0.747 52.809 52.037 0.042 0.000 0.804 21 A CB -0.333 18.693 19.000 0.042 0.000 0.823 21 A HN 0.387 nan 8.150 nan 0.000 0.482 22 G N -1.533 107.315 108.800 0.079 0.000 2.143 22 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.249 22 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.249 22 G C 0.166 175.135 174.900 0.115 0.000 0.981 22 G CA 0.168 45.316 45.100 0.079 0.000 0.665 22 G HN 0.744 nan 8.290 nan 0.000 0.528 23 V N 1.213 121.243 119.914 0.193 0.000 2.546 23 V HA 0.603 4.719 4.120 -0.007 0.000 0.284 23 V C 0.743 177.024 176.094 0.311 0.000 1.050 23 V CA 0.380 62.844 62.300 0.273 0.000 0.981 23 V CB 1.607 33.698 31.823 0.447 0.000 0.990 23 V HN 0.296 nan 8.190 nan 0.000 0.474 24 T N 6.236 120.896 114.554 0.177 0.000 2.797 24 T HA 0.652 4.998 4.350 -0.007 0.000 0.279 24 T C -0.527 174.116 174.700 -0.095 0.000 0.991 24 T CA -0.181 61.951 62.100 0.054 0.000 0.979 24 T CB 1.335 70.209 68.868 0.009 0.000 0.943 24 T HN 0.529 nan 8.240 nan 0.000 0.444 25 I N 2.882 123.220 120.570 -0.386 0.000 2.582 25 I HA 0.614 4.780 4.170 -0.007 0.000 0.292 25 I C -0.655 174.954 176.117 -0.846 0.000 1.066 25 I CA -0.424 60.389 61.300 -0.812 0.000 1.053 25 I CB 1.592 38.684 38.000 -1.513 0.000 1.241 25 I HN 0.762 nan 8.210 nan 0.000 0.421 26 S N 5.649 120.747 115.700 -1.004 0.000 2.548 26 S HA 0.765 5.231 4.470 -0.007 0.000 0.286 26 S C -1.112 172.740 174.600 -1.246 0.000 1.098 26 S CA -0.577 57.085 58.200 -0.897 0.000 0.930 26 S CB 1.656 64.570 63.200 -0.476 0.000 1.070 26 S HN 0.411 nan 8.310 nan 0.000 0.480 27 F N 0.188 119.892 119.950 -0.411 0.000 2.620 27 F HA 0.808 5.330 4.527 -0.008 0.000 0.320 27 F C 0.504 176.050 175.800 -0.422 0.000 1.069 27 F CA -0.796 56.940 58.000 -0.440 0.000 0.953 27 F CB 2.220 41.024 39.000 -0.326 0.000 1.322 27 F HN 0.698 nan 8.300 nan 0.000 0.479 28 T N 0.021 114.424 114.554 -0.252 0.000 2.900 28 T HA 0.235 4.580 4.350 -0.007 0.000 0.295 28 T C 0.425 174.965 174.700 -0.267 0.000 1.044 28 T CA -0.779 61.153 62.100 -0.280 0.000 0.995 28 T CB 0.908 69.550 68.868 -0.377 0.000 1.072 28 T HN 0.707 nan 8.240 nan 0.000 0.473 29 N N 3.364 122.044 118.700 -0.034 0.000 2.494 29 N HA -0.018 4.717 4.740 -0.007 0.000 0.182 29 N C 0.699 176.229 175.510 0.033 0.000 1.076 29 N CA 0.032 53.134 53.050 0.086 0.000 0.908 29 N CB -0.477 38.291 38.487 0.470 0.000 0.967 29 N HN 0.470 nan 8.380 nan 0.000 0.449 30 L N 1.296 122.521 121.223 0.004 0.000 2.536 30 L HA 0.352 4.687 4.340 -0.007 0.000 0.282 30 L C 0.995 177.812 176.870 -0.088 0.000 1.147 30 L CA 0.787 55.648 54.840 0.036 0.000 0.936 30 L CB -0.615 41.476 42.059 0.053 0.000 1.279 30 L HN 0.459 nan 8.230 nan 0.000 0.461 31 G N 3.536 112.328 108.800 -0.014 0.000 2.132 31 G HA2 -0.058 3.898 3.960 -0.007 0.000 0.234 31 G HA3 -0.058 3.898 3.960 -0.007 0.000 0.234 31 G C 0.703 175.229 174.900 -0.624 0.000 0.989 31 G CA -0.020 45.006 45.100 -0.122 0.000 0.676 31 G HN 2.024 nan 8.290 nan 0.000 0.522 32 A N -0.950 121.167 122.820 -1.172 0.000 2.312 32 A HA -0.006 4.310 4.320 -0.007 0.000 0.286 32 A C 0.792 177.883 177.584 -0.822 0.000 1.425 32 A CA 2.628 53.680 52.037 -1.643 0.000 0.748 32 A CB -1.296 16.549 19.000 -1.925 0.000 1.126 32 A HN 2.237 nan 8.150 nan 0.000 0.368 33 R N 0.593 120.705 120.500 -0.645 0.000 2.803 33 R HA 0.801 5.137 4.340 -0.007 0.000 0.276 33 R C -0.279 175.856 176.300 -0.274 0.000 0.978 33 R CA -0.920 54.981 56.100 -0.332 0.000 0.939 33 R CB 1.161 31.275 30.300 -0.310 0.000 1.179 33 R HN 0.748 nan 8.270 nan 0.000 0.472 34 I N 4.309 124.754 120.570 -0.207 0.000 2.416 34 I HA 0.068 4.234 4.170 -0.007 0.000 0.288 34 I C 0.076 175.970 176.117 -0.372 0.000 1.051 34 I CA -0.280 60.794 61.300 -0.377 0.000 1.375 34 I CB 1.526 39.171 38.000 -0.592 0.000 1.407 34 I HN 0.616 nan 8.210 nan 0.000 0.516 35 V N 5.802 125.426 119.914 -0.484 0.000 2.672 35 V HA 0.181 4.297 4.120 -0.007 0.000 0.242 35 V C 0.231 176.196 176.094 -0.214 0.000 1.059 35 V CA 0.779 62.916 62.300 -0.271 0.000 1.081 35 V CB -0.187 31.423 31.823 -0.355 0.000 0.752 35 V HN 0.777 nan 8.190 nan 0.000 0.472 36 D N -2.658 117.527 120.400 -0.357 0.000 2.583 36 D HA 0.376 5.012 4.640 -0.007 0.000 0.248 36 D C -2.322 173.840 176.300 -0.231 0.000 1.209 36 D CA -0.414 53.463 54.000 -0.205 0.000 0.848 36 D CB 2.335 43.074 40.800 -0.102 0.000 1.431 36 D HN -0.055 nan 8.370 nan 0.000 0.436 37 W N 3.535 124.682 121.300 -0.255 0.000 3.089 37 W HA 0.352 5.007 4.660 -0.007 0.000 0.333 37 W C -1.613 174.857 176.519 -0.081 0.000 1.053 37 W CA -0.584 56.594 57.345 -0.277 0.000 1.257 37 W CB 0.579 29.860 29.460 -0.298 0.000 1.281 37 W HN 0.480 nan 8.180 nan 0.000 0.427 38 Q N 3.344 123.221 119.800 0.129 0.000 2.421 38 Q HA 0.767 5.102 4.340 -0.007 0.000 0.280 38 Q C -1.740 174.234 176.000 -0.044 0.000 1.085 38 Q CA -1.189 54.606 55.803 -0.014 0.000 0.807 38 Q CB 3.669 32.369 28.738 -0.062 0.000 1.405 38 Q HN 0.337 nan 8.270 nan 0.000 0.419 39 K N 1.045 121.388 120.400 -0.095 0.000 2.482 39 K HA 0.235 4.551 4.320 -0.007 0.000 0.251 39 K C -1.143 175.413 176.600 -0.074 0.000 0.936 39 K CA -0.396 55.850 56.287 -0.068 0.000 0.791 39 K CB 1.155 33.605 32.500 -0.082 0.000 1.213 39 K HN 0.741 nan 8.250 nan 0.000 0.428 40 D N 3.212 123.584 120.400 -0.048 0.000 2.737 40 D HA -0.200 4.435 4.640 -0.007 0.000 0.233 40 D C 0.601 176.855 176.300 -0.077 0.000 1.155 40 D CA 1.939 55.909 54.000 -0.050 0.000 0.667 40 D CB -1.161 39.614 40.800 -0.041 0.000 1.060 40 D HN 1.088 nan 8.370 nan 0.000 0.427 41 G N -0.339 108.400 108.800 -0.101 0.000 2.162 41 G HA2 -0.375 3.580 3.960 -0.007 0.000 0.260 41 G HA3 -0.375 3.580 3.960 -0.007 0.000 0.260 41 G C 0.261 175.010 174.900 -0.252 0.000 0.976 41 G CA 0.890 45.898 45.100 -0.153 0.000 0.655 41 G HN 0.677 nan 8.290 nan 0.000 0.533 42 K N 0.726 120.989 120.400 -0.228 0.000 2.270 42 K HA 0.576 4.892 4.320 -0.007 0.000 0.255 42 K C 0.231 176.668 176.600 -0.271 0.000 0.936 42 K CA -0.984 55.146 56.287 -0.262 0.000 0.809 42 K CB 0.653 33.076 32.500 -0.129 0.000 1.131 42 K HN 0.182 nan 8.250 nan 0.000 0.427 43 H N 4.668 123.716 119.070 -0.036 0.000 2.764 43 H HA 0.087 4.638 4.556 -0.007 0.000 0.341 43 H C 0.623 175.953 175.328 0.002 0.000 1.072 43 H CA 0.158 56.195 56.048 -0.018 0.000 1.444 43 H CB 0.978 30.747 29.762 0.012 0.000 1.458 43 H HN 0.596 nan 8.280 nan 0.000 0.572 44 L N 2.938 124.244 121.223 0.138 0.000 2.515 44 L HA 0.211 4.546 4.340 -0.007 0.000 0.223 44 L C 1.020 178.029 176.870 0.231 0.000 1.079 44 L CA 0.442 55.357 54.840 0.126 0.000 0.857 44 L CB 0.247 42.276 42.059 -0.050 0.000 1.050 44 L HN 0.477 nan 8.230 nan 0.000 0.476 45 I N -3.118 117.541 120.570 0.148 0.000 3.108 45 I HA 0.444 4.610 4.170 -0.007 0.000 0.312 45 I C -0.807 175.295 176.117 -0.024 0.000 1.095 45 I CA -0.998 60.305 61.300 0.006 0.000 1.000 45 I CB 1.829 39.753 38.000 -0.127 0.000 1.229 45 I HN -0.252 nan 8.210 nan 0.000 0.454 46 L N 2.147 123.309 121.223 -0.102 0.000 2.357 46 L HA 0.886 5.222 4.340 -0.007 0.000 0.273 46 L C 0.352 177.146 176.870 -0.126 0.000 1.080 46 L CA -0.365 54.340 54.840 -0.224 0.000 0.803 46 L CB 1.202 42.931 42.059 -0.550 0.000 1.174 46 L HN 0.985 nan 8.230 nan 0.000 0.443 47 G N 1.300 110.019 108.800 -0.134 0.000 2.489 47 G HA2 0.483 4.438 3.960 -0.007 0.000 0.291 47 G HA3 0.483 4.438 3.960 -0.007 0.000 0.291 47 G C -1.615 173.002 174.900 -0.471 0.000 1.487 47 G CA -0.629 44.349 45.100 -0.203 0.000 0.795 47 G HN 0.299 nan 8.290 nan 0.000 0.513 48 F N -0.641 119.207 119.950 -0.170 0.000 2.525 48 F HA 0.440 4.962 4.527 -0.008 0.000 0.346 48 F C 0.977 176.840 175.800 0.105 0.000 1.072 48 F CA -0.881 56.920 58.000 -0.332 0.000 1.033 48 F CB 1.803 40.352 39.000 -0.751 0.000 1.324 48 F HN 0.355 nan 8.300 nan 0.000 0.491 49 D N -0.450 120.112 120.400 0.270 0.000 2.369 49 D HA 0.077 4.713 4.640 -0.007 0.000 0.211 49 D C -0.125 176.163 176.300 -0.020 0.000 1.077 49 D CA 0.530 54.678 54.000 0.246 0.000 0.842 49 D CB 0.580 41.499 40.800 0.197 0.000 0.947 49 D HN 0.393 nan 8.370 nan 0.000 0.509 50 S N -1.193 114.322 115.700 -0.310 0.000 2.615 50 S HA 0.565 5.031 4.470 -0.007 0.000 0.269 50 S C 0.707 174.871 174.600 -0.727 0.000 1.161 50 S CA -0.346 57.301 58.200 -0.923 0.000 0.817 50 S CB 1.841 64.751 63.200 -0.483 0.000 1.131 50 S HN -0.105 nan 8.310 nan 0.000 0.467 51 A N 1.347 123.684 122.820 -0.804 0.000 1.902 51 A HA -0.017 4.298 4.320 -0.007 0.000 0.217 51 A C 1.992 179.556 177.584 -0.034 0.000 1.181 51 A CA 1.971 53.919 52.037 -0.149 0.000 0.623 51 A CB -1.048 17.913 19.000 -0.065 0.000 0.818 51 A HN 0.893 nan 8.150 nan 0.000 0.443 52 K N -0.206 120.102 120.400 -0.154 0.000 2.103 52 K HA -0.196 4.120 4.320 -0.007 0.000 0.207 52 K C 1.929 178.397 176.600 -0.220 0.000 1.048 52 K CA 1.731 57.928 56.287 -0.150 0.000 0.930 52 K CB -0.148 32.254 32.500 -0.163 0.000 0.716 52 K HN 0.662 nan 8.250 nan 0.000 0.444 53 E N -0.883 119.116 120.200 -0.334 0.000 2.077 53 E HA -0.210 4.135 4.350 -0.007 0.000 0.193 53 E C 1.855 177.997 176.600 -0.765 0.000 0.989 53 E CA 1.461 57.449 56.400 -0.687 0.000 0.800 53 E CB -0.129 28.991 29.700 -0.966 0.000 0.746 53 E HN 0.404 nan 8.360 nan 0.000 0.452 54 Y N 0.772 120.898 120.300 -0.290 0.000 2.181 54 Y HA -0.194 4.351 4.550 -0.008 0.000 0.288 54 Y C 2.217 178.058 175.900 -0.099 0.000 1.146 54 Y CA 0.941 59.028 58.100 -0.021 0.000 1.164 54 Y CB -0.082 38.474 38.460 0.160 0.000 0.982 54 Y HN 0.022 nan 8.280 nan 0.000 0.515 55 L N -0.604 120.642 121.223 0.038 0.000 2.093 55 L HA -0.189 4.147 4.340 -0.007 0.000 0.208 55 L C 2.030 178.839 176.870 -0.102 0.000 1.085 55 L CA 1.471 56.294 54.840 -0.029 0.000 0.755 55 L CB -0.366 41.672 42.059 -0.034 0.000 0.904 55 L HN 0.264 nan 8.230 nan 0.000 0.435 56 E N -0.364 119.727 120.200 -0.182 0.000 2.190 56 E HA -0.095 4.251 4.350 -0.007 0.000 0.191 56 E C 2.029 178.485 176.600 -0.240 0.000 0.978 56 E CA 0.597 56.876 56.400 -0.202 0.000 0.839 56 E CB 0.346 29.911 29.700 -0.224 0.000 0.787 56 E HN 0.401 nan 8.360 nan 0.000 0.473 57 K N -0.232 119.948 120.400 -0.366 0.000 2.108 57 K HA 0.048 4.363 4.320 -0.007 0.000 0.204 57 K C 0.064 176.556 176.600 -0.180 0.000 1.036 57 K CA 0.672 56.738 56.287 -0.369 0.000 0.965 57 K CB 0.483 32.552 32.500 -0.718 0.000 0.804 57 K HN -0.117 nan 8.250 nan 0.000 0.454 58 D N -1.523 118.831 120.400 -0.078 0.000 2.688 58 D HA 0.218 4.854 4.640 -0.007 0.000 0.210 58 D C -0.879 175.544 176.300 0.205 0.000 1.333 58 D CA -0.278 53.763 54.000 0.068 0.000 0.920 58 D CB 1.598 42.466 40.800 0.113 0.000 1.554 58 D HN 0.093 nan 8.370 nan 0.000 0.579 59 A N 3.140 125.989 122.820 0.048 0.000 2.208 59 A HA 0.065 4.381 4.320 -0.007 0.000 0.209 59 A C 1.061 178.731 177.584 0.143 0.000 1.161 59 A CA 0.581 52.695 52.037 0.128 0.000 0.782 59 A CB -0.426 18.591 19.000 0.028 0.000 0.816 59 A HN 0.664 nan 8.150 nan 0.000 0.477 60 Y N 0.190 120.589 120.300 0.165 0.000 2.347 60 Y HA 0.051 4.596 4.550 -0.008 0.000 0.294 60 Y C -1.341 174.557 175.900 -0.003 0.000 1.117 60 Y CA -0.667 57.372 58.100 -0.102 0.000 1.184 60 Y CB -0.847 37.346 38.460 -0.445 0.000 1.047 60 Y HN 0.153 nan 8.280 nan 0.000 0.546 61 P HA -0.038 nan 4.420 nan 0.000 0.256 61 P C 0.720 178.242 177.300 0.370 0.000 1.173 61 P CA 2.109 65.511 63.100 0.503 0.000 0.768 61 P CB 0.089 32.050 31.700 0.434 0.000 0.758 62 G N 2.335 111.312 108.800 0.294 0.000 2.184 62 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.264 62 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.264 62 G C 0.502 175.481 174.900 0.131 0.000 0.975 62 G CA 0.118 45.313 45.100 0.160 0.000 0.642 62 G HN 0.850 nan 8.290 nan 0.000 0.536 63 A N -0.347 122.570 122.820 0.162 0.000 2.287 63 A HA 0.717 5.033 4.320 -0.007 0.000 0.273 63 A C 0.679 178.368 177.584 0.175 0.000 1.091 63 A CA 0.876 52.984 52.037 0.118 0.000 0.817 63 A CB 0.477 19.590 19.000 0.188 0.000 1.069 63 A HN 0.681 nan 8.150 nan 0.000 0.492 64 T N 1.338 115.948 114.554 0.093 0.000 2.749 64 T HA 0.459 4.804 4.350 -0.007 0.000 0.295 64 T C 0.056 174.882 174.700 0.210 0.000 0.936 64 T CA -0.023 62.157 62.100 0.134 0.000 1.060 64 T CB -0.001 68.841 68.868 -0.044 0.000 0.904 64 T HN 0.999 nan 8.240 nan 0.000 0.500 65 V N 1.570 121.593 119.914 0.182 0.000 2.581 65 V HA 1.083 5.199 4.120 -0.007 0.000 0.303 65 V C 0.281 176.399 176.094 0.040 0.000 1.041 65 V CA -0.414 61.969 62.300 0.137 0.000 0.907 65 V CB 1.219 33.079 31.823 0.062 0.000 0.994 65 V HN 1.044 nan 8.190 nan 0.000 0.442 66 G N 3.318 112.139 108.800 0.034 0.000 2.321 66 G HA2 0.470 4.425 3.960 -0.007 0.000 0.296 66 G HA3 0.470 4.425 3.960 -0.007 0.000 0.296 66 G C -2.941 171.886 174.900 -0.121 0.000 1.287 66 G CA 0.032 45.051 45.100 -0.135 0.000 0.846 66 G HN 0.435 nan 8.290 nan 0.000 0.508 67 P HA 0.090 nan 4.420 nan 0.000 0.222 67 P C 0.882 177.860 177.300 -0.536 0.000 1.147 67 P CA 1.526 64.327 63.100 -0.499 0.000 0.790 67 P CB -0.011 31.416 31.700 -0.455 0.000 0.780 68 T N -2.714 111.695 114.554 -0.242 0.000 2.792 68 T HA 0.749 5.095 4.350 -0.007 0.000 0.280 68 T C -0.260 174.375 174.700 -0.107 0.000 0.990 68 T CA -1.046 60.969 62.100 -0.141 0.000 0.960 68 T CB 1.977 70.876 68.868 0.053 0.000 0.939 68 T HN 0.026 nan 8.240 nan 0.000 0.439 69 A N 2.520 125.255 122.820 -0.141 0.000 2.327 69 A HA 0.929 5.244 4.320 -0.007 0.000 0.283 69 A C 1.077 178.604 177.584 -0.094 0.000 1.127 69 A CA 0.260 52.228 52.037 -0.114 0.000 0.810 69 A CB -0.294 18.628 19.000 -0.129 0.000 1.066 69 A HN 2.258 nan 8.150 nan 0.000 0.492 70 G N 1.239 109.977 108.800 -0.104 0.000 2.627 70 G HA2 -0.079 3.877 3.960 -0.007 0.000 0.214 70 G HA3 -0.079 3.877 3.960 -0.007 0.000 0.214 70 G C -0.454 174.403 174.900 -0.072 0.000 1.331 70 G CA -0.421 44.616 45.100 -0.103 0.000 0.891 70 G HN 0.966 nan 8.290 nan 0.000 0.539 71 R N -0.770 119.688 120.500 -0.069 0.000 2.368 71 R HA 0.648 4.984 4.340 -0.007 0.000 0.302 71 R C -0.180 176.102 176.300 -0.030 0.000 1.002 71 R CA -0.522 55.551 56.100 -0.045 0.000 0.929 71 R CB 1.155 31.422 30.300 -0.056 0.000 1.073 71 R HN 0.427 nan 8.270 nan 0.000 0.464 72 I N 2.488 123.050 120.570 -0.013 0.000 2.382 72 I HA 0.190 4.356 4.170 -0.007 0.000 0.286 72 I C 0.109 176.218 176.117 -0.012 0.000 1.002 72 I CA -0.753 60.541 61.300 -0.011 0.000 1.135 72 I CB 1.716 39.714 38.000 -0.003 0.000 1.288 72 I HN 0.383 nan 8.210 nan 0.000 0.448 73 K N 6.435 126.825 120.400 -0.016 0.000 2.466 73 K HA -0.098 4.217 4.320 -0.007 0.000 0.278 73 K C 0.045 176.638 176.600 -0.010 0.000 1.048 73 K CA 0.684 56.963 56.287 -0.014 0.000 1.088 73 K CB 0.218 32.708 32.500 -0.016 0.000 0.884 73 K HN 0.631 nan 8.250 nan 0.000 0.478 74 D N 2.956 123.351 120.400 -0.008 0.000 3.070 74 D HA -0.208 4.428 4.640 -0.007 0.000 0.220 74 D C 0.669 176.964 176.300 -0.008 0.000 1.176 74 D CA 1.477 55.473 54.000 -0.007 0.000 0.924 74 D CB -1.341 39.455 40.800 -0.007 0.000 1.124 74 D HN 1.036 nan 8.370 nan 0.000 0.411 75 G N -0.016 108.778 108.800 -0.010 0.000 2.187 75 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.261 75 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.261 75 G C 0.239 175.122 174.900 -0.029 0.000 1.000 75 G CA 0.656 45.743 45.100 -0.021 0.000 0.718 75 G HN 0.535 nan 8.290 nan 0.000 0.519 76 L N 0.751 121.964 121.223 -0.016 0.000 2.275 76 L HA 0.714 5.049 4.340 -0.007 0.000 0.288 76 L C 0.509 177.381 176.870 0.003 0.000 1.046 76 L CA -0.993 53.844 54.840 -0.005 0.000 0.805 76 L CB 1.514 43.572 42.059 -0.002 0.000 1.193 76 L HN 0.327 nan 8.230 nan 0.000 0.426 77 V N 1.499 121.428 119.914 0.025 0.000 2.962 77 V HA 0.606 4.721 4.120 -0.007 0.000 0.313 77 V C -0.922 175.232 176.094 0.100 0.000 1.099 77 V CA -1.030 61.293 62.300 0.039 0.000 0.971 77 V CB 2.077 33.904 31.823 0.006 0.000 1.028 77 V HN 0.677 nan 8.190 nan 0.000 0.430 78 K N 3.124 123.576 120.400 0.086 0.000 2.274 78 K HA 0.767 5.083 4.320 -0.007 0.000 0.262 78 K C -1.208 175.467 176.600 0.125 0.000 0.961 78 K CA -0.302 56.057 56.287 0.120 0.000 0.833 78 K CB 1.827 34.369 32.500 0.070 0.000 1.102 78 K HN 0.752 nan 8.250 nan 0.000 0.436 79 I N 2.263 122.960 120.570 0.212 0.000 2.410 79 I HA 0.121 4.287 4.170 -0.007 0.000 0.286 79 I C -0.246 175.975 176.117 0.172 0.000 1.009 79 I CA -0.506 60.868 61.300 0.124 0.000 1.111 79 I CB 1.953 39.901 38.000 -0.087 0.000 1.262 79 I HN 0.642 nan 8.210 nan 0.000 0.443 80 S N 4.507 120.264 115.700 0.095 0.000 3.614 80 S HA -0.203 4.262 4.470 -0.007 0.000 0.360 80 S C 1.196 175.844 174.600 0.079 0.000 1.023 80 S CA 0.838 59.086 58.200 0.080 0.000 1.114 80 S CB -1.239 62.011 63.200 0.084 0.000 0.907 80 S HN 1.378 nan 8.310 nan 0.000 0.470 81 G N 0.057 108.899 108.800 0.071 0.000 2.155 81 G HA2 -0.349 3.606 3.960 -0.007 0.000 0.257 81 G HA3 -0.349 3.606 3.960 -0.007 0.000 0.257 81 G C -0.163 174.766 174.900 0.048 0.000 0.983 81 G CA 0.993 46.124 45.100 0.051 0.000 0.676 81 G HN 0.801 nan 8.290 nan 0.000 0.528 82 K N 0.473 120.926 120.400 0.088 0.000 2.259 82 K HA 0.450 4.766 4.320 -0.007 0.000 0.252 82 K C -1.140 175.486 176.600 0.043 0.000 0.936 82 K CA -0.864 55.438 56.287 0.025 0.000 0.810 82 K CB 0.932 33.441 32.500 0.015 0.000 1.143 82 K HN 0.000 nan 8.250 nan 0.000 0.427 83 D N 2.394 122.740 120.400 -0.088 0.000 2.256 83 D HA 0.214 4.850 4.640 -0.007 0.000 0.250 83 D C -0.998 175.182 176.300 -0.200 0.000 1.093 83 D CA 0.340 54.310 54.000 -0.050 0.000 0.882 83 D CB 0.575 41.338 40.800 -0.062 0.000 1.185 83 D HN 0.312 nan 8.370 nan 0.000 0.437 84 Y N 0.717 120.992 120.300 -0.042 0.000 2.442 84 Y HA 0.438 4.987 4.550 -0.001 0.000 0.344 84 Y C 0.040 175.892 175.900 -0.080 0.000 0.976 84 Y CA -0.891 57.173 58.100 -0.059 0.000 1.040 84 Y CB 1.458 39.873 38.460 -0.075 0.000 1.228 84 Y HN 0.141 nan 8.280 nan 0.000 0.451 85 I N 4.744 125.347 120.570 0.056 0.000 2.312 85 I HA 0.329 4.495 4.170 -0.007 0.000 0.290 85 I C -0.550 175.548 176.117 -0.032 0.000 1.008 85 I CA -0.237 61.063 61.300 0.000 0.000 1.226 85 I CB 0.600 38.593 38.000 -0.013 0.000 1.371 85 I HN 0.352 nan 8.210 nan 0.000 0.468 86 L N 4.949 126.114 121.223 -0.097 0.000 2.454 86 L HA 0.342 4.678 4.340 -0.007 0.000 0.256 86 L C 0.921 177.756 176.870 -0.058 0.000 1.136 86 L CA -0.732 54.003 54.840 -0.175 0.000 0.804 86 L CB 0.338 42.184 42.059 -0.354 0.000 1.181 86 L HN 0.619 nan 8.230 nan 0.000 0.469 87 N N 1.280 119.974 118.700 -0.011 0.000 2.412 87 N HA -0.044 4.691 4.740 -0.007 0.000 0.258 87 N C -1.033 174.505 175.510 0.046 0.000 1.236 87 N CA 0.136 53.212 53.050 0.043 0.000 0.882 87 N CB 0.565 39.108 38.487 0.093 0.000 1.066 87 N HN 0.524 nan 8.380 nan 0.000 0.465 88 Q N 2.152 121.975 119.800 0.038 0.000 2.340 88 Q HA 0.201 4.537 4.340 -0.007 0.000 0.259 88 Q C 0.119 176.149 176.000 0.050 0.000 0.964 88 Q CA -0.634 55.191 55.803 0.037 0.000 0.900 88 Q CB 0.930 29.681 28.738 0.022 0.000 1.228 88 Q HN 0.641 nan 8.270 nan 0.000 0.449 89 N N 1.670 120.408 118.700 0.063 0.000 2.194 89 N HA 0.008 4.744 4.740 -0.007 0.000 0.231 89 N C -0.630 174.921 175.510 0.070 0.000 1.247 89 N CA -0.093 53.002 53.050 0.074 0.000 0.884 89 N CB 0.918 39.468 38.487 0.105 0.000 1.146 89 N HN 0.565 nan 8.380 nan 0.000 0.516 90 E N 0.699 120.931 120.200 0.053 0.000 2.908 90 E HA 0.397 4.743 4.350 -0.007 0.000 0.291 90 E C 0.125 176.743 176.600 0.031 0.000 1.154 90 E CA -0.051 56.377 56.400 0.046 0.000 0.784 90 E CB 0.096 29.822 29.700 0.043 0.000 1.500 90 E HN 0.295 nan 8.360 nan 0.000 0.382 91 G N 4.387 113.204 108.800 0.029 0.000 2.550 91 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.277 91 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.277 91 G C -1.767 173.143 174.900 0.018 0.000 1.190 91 G CA 0.080 45.192 45.100 0.021 0.000 0.971 91 G HN 0.491 nan 8.290 nan 0.000 0.559 92 P HA 0.210 nan 4.420 nan 0.000 0.255 92 P C 0.544 177.848 177.300 0.007 0.000 1.248 92 P CA 0.602 63.707 63.100 0.008 0.000 0.807 92 P CB 0.346 32.048 31.700 0.003 0.000 1.150 93 Q N -0.075 119.731 119.800 0.010 0.000 2.260 93 Q HA 0.347 4.682 4.340 -0.007 0.000 0.242 93 Q C -0.059 175.953 176.000 0.020 0.000 0.932 93 Q CA 0.455 56.263 55.803 0.008 0.000 0.891 93 Q CB 0.354 29.093 28.738 0.002 0.000 1.222 93 Q HN -0.173 nan 8.270 nan 0.000 0.453 94 T N 2.559 117.125 114.554 0.020 0.000 2.781 94 T HA 0.449 4.794 4.350 -0.007 0.000 0.305 94 T C -1.000 173.729 174.700 0.047 0.000 1.001 94 T CA -0.453 61.674 62.100 0.044 0.000 0.950 94 T CB -0.029 68.861 68.868 0.037 0.000 0.955 94 T HN 0.320 nan 8.240 nan 0.000 0.471 95 L N 4.935 126.194 121.223 0.059 0.000 2.296 95 L HA 0.503 4.839 4.340 -0.007 0.000 0.286 95 L C 0.192 177.092 176.870 0.049 0.000 1.023 95 L CA 0.017 54.875 54.840 0.029 0.000 0.812 95 L CB 0.538 42.609 42.059 0.019 0.000 1.223 95 L HN 0.533 nan 8.230 nan 0.000 0.421 96 N N 4.357 123.052 118.700 -0.009 0.000 2.727 96 N HA -0.214 4.521 4.740 -0.007 0.000 0.249 96 N C 0.887 176.460 175.510 0.105 0.000 1.048 96 N CA 1.294 54.337 53.050 -0.011 0.000 0.714 96 N CB -1.326 37.066 38.487 -0.159 0.000 0.959 96 N HN 1.274 nan 8.380 nan 0.000 0.544 97 G N -2.196 106.691 108.800 0.145 0.000 2.176 97 G HA2 0.127 4.083 3.960 -0.007 0.000 0.253 97 G HA3 0.127 4.083 3.960 -0.007 0.000 0.253 97 G C 0.682 175.755 174.900 0.290 0.000 0.979 97 G CA 0.802 46.030 45.100 0.214 0.000 0.641 97 G HN 1.706 nan 8.290 nan 0.000 0.530 98 G N -0.661 108.280 108.800 0.236 0.000 2.661 98 G HA2 0.393 4.349 3.960 -0.007 0.000 0.685 98 G HA3 0.393 4.349 3.960 -0.007 0.000 0.685 98 G C -0.122 174.905 174.900 0.212 0.000 1.298 98 G CA 0.528 45.754 45.100 0.209 0.000 0.855 98 G HN 1.930 nan 8.290 nan 0.000 0.560 99 E N 0.402 120.697 120.200 0.159 0.000 2.404 99 E HA 0.446 4.791 4.350 -0.007 0.000 0.261 99 E C 0.081 176.749 176.600 0.114 0.000 1.074 99 E CA 0.295 56.777 56.400 0.136 0.000 0.917 99 E CB 0.502 30.254 29.700 0.087 0.000 0.965 99 E HN 0.624 nan 8.360 nan 0.000 0.433 100 E N -0.216 120.025 120.200 0.067 0.000 2.328 100 E HA -0.216 4.129 4.350 -0.007 0.000 0.233 100 E C -0.359 176.229 176.600 -0.019 0.000 1.219 100 E CA 0.913 57.300 56.400 -0.021 0.000 0.717 100 E CB -1.708 27.989 29.700 -0.006 0.000 1.210 100 E HN 0.544 nan 8.360 nan 0.000 0.381 101 S N -0.486 115.243 115.700 0.048 0.000 2.549 101 S HA 0.338 4.803 4.470 -0.007 0.000 0.260 101 S C 1.957 176.582 174.600 0.042 0.000 1.217 101 S CA 0.060 58.333 58.200 0.122 0.000 1.001 101 S CB 0.444 63.840 63.200 0.327 0.000 1.059 101 S HN 0.441 nan 8.310 nan 0.000 0.537 102 I N 0.822 121.509 120.570 0.196 0.000 2.700 102 I HA -0.106 4.060 4.170 -0.007 0.000 0.261 102 I C 1.798 178.146 176.117 0.384 0.000 1.219 102 I CA 1.530 62.984 61.300 0.256 0.000 1.463 102 I CB -0.753 37.441 38.000 0.324 0.000 1.092 102 I HN 0.674 nan 8.210 nan 0.000 0.452 103 H N 1.235 120.448 119.070 0.239 0.000 2.547 103 H HA 0.049 4.600 4.556 -0.008 0.000 0.272 103 H C 1.531 176.931 175.328 0.121 0.000 0.989 103 H CA 1.230 57.389 56.048 0.183 0.000 1.214 103 H CB -0.852 29.011 29.762 0.168 0.000 1.389 103 H HN 0.542 nan 8.280 nan 0.000 0.577 104 T N -1.884 112.445 114.554 -0.374 0.000 3.092 104 T HA 0.227 4.572 4.350 -0.007 0.000 0.258 104 T C 0.445 175.113 174.700 -0.053 0.000 1.031 104 T CA -0.692 61.265 62.100 -0.239 0.000 0.925 104 T CB 0.597 69.263 68.868 -0.337 0.000 1.036 104 T HN -0.025 nan 8.240 nan 0.000 0.544 105 K N 1.312 121.745 120.400 0.056 0.000 2.123 105 K HA 0.534 4.849 4.320 -0.007 0.000 0.248 105 K C -0.527 176.219 176.600 0.242 0.000 0.969 105 K CA -0.873 55.468 56.287 0.089 0.000 0.882 105 K CB 1.938 34.437 32.500 -0.002 0.000 1.080 105 K HN 0.227 nan 8.250 nan 0.000 0.441 106 L N 2.197 123.527 121.223 0.180 0.000 2.261 106 L HA 0.246 4.581 4.340 -0.007 0.000 0.289 106 L C -0.508 176.545 176.870 0.305 0.000 1.059 106 L CA -0.689 54.307 54.840 0.259 0.000 0.816 106 L CB 0.271 42.436 42.059 0.177 0.000 1.191 106 L HN 0.351 nan 8.230 nan 0.000 0.431 107 W N 2.284 123.677 121.300 0.155 0.000 2.375 107 W HA 0.367 5.023 4.660 -0.007 0.000 0.336 107 W C 0.806 177.505 176.519 0.300 0.000 1.160 107 W CA -0.409 57.063 57.345 0.213 0.000 1.266 107 W CB 1.191 30.814 29.460 0.271 0.000 1.195 107 W HN 0.414 nan 8.180 nan 0.000 0.599 108 T N 0.023 114.830 114.554 0.422 0.000 2.849 108 T HA 0.643 4.989 4.350 -0.007 0.000 0.284 108 T C -0.955 173.994 174.700 0.416 0.000 1.004 108 T CA -0.333 61.952 62.100 0.308 0.000 1.021 108 T CB 1.109 70.049 68.868 0.120 0.000 1.013 108 T HN 0.449 nan 8.240 nan 0.000 0.527 109 Y N -2.301 118.052 120.300 0.089 0.000 2.624 109 Y HA 0.760 5.305 4.550 -0.008 0.000 0.334 109 Y C -1.405 174.428 175.900 -0.110 0.000 1.155 109 Y CA -1.253 56.783 58.100 -0.107 0.000 1.046 109 Y CB 1.385 39.565 38.460 -0.466 0.000 1.316 109 Y HN 0.744 nan 8.280 nan 0.000 0.457 110 E N 1.720 121.871 120.200 -0.081 0.000 2.308 110 E HA 0.559 4.905 4.350 -0.007 0.000 0.275 110 E C -1.683 174.920 176.600 0.004 0.000 0.890 110 E CA -1.191 55.154 56.400 -0.092 0.000 0.754 110 E CB 3.340 32.997 29.700 -0.071 0.000 1.207 110 E HN 0.539 nan 8.360 nan 0.000 0.426 111 V N 2.174 122.110 119.914 0.036 0.000 2.481 111 V HA 0.380 4.496 4.120 -0.007 0.000 0.286 111 V C -0.195 175.909 176.094 0.017 0.000 1.042 111 V CA -0.166 62.160 62.300 0.043 0.000 0.928 111 V CB 1.747 33.621 31.823 0.086 0.000 0.986 111 V HN 0.688 nan 8.190 nan 0.000 0.462 112 T N 3.287 117.849 114.554 0.014 0.000 2.847 112 T HA 0.250 4.596 4.350 -0.007 0.000 0.291 112 T C -0.844 173.869 174.700 0.022 0.000 0.998 112 T CA -0.416 61.691 62.100 0.012 0.000 0.967 112 T CB 1.046 69.916 68.868 0.004 0.000 0.954 112 T HN 0.724 nan 8.240 nan 0.000 0.441 113 D N 3.287 123.701 120.400 0.023 0.000 2.359 113 D HA 0.260 4.896 4.640 -0.007 0.000 0.230 113 D C 0.423 176.733 176.300 0.017 0.000 1.118 113 D CA -0.531 53.485 54.000 0.027 0.000 0.844 113 D CB 0.859 41.676 40.800 0.028 0.000 1.059 113 D HN 0.436 nan 8.370 nan 0.000 0.493 114 L N 3.203 124.436 121.223 0.016 0.000 2.769 114 L HA 0.329 4.664 4.340 -0.007 0.000 0.240 114 L C 1.693 178.566 176.870 0.004 0.000 1.163 114 L CA 0.058 54.902 54.840 0.007 0.000 0.962 114 L CB 0.034 42.094 42.059 0.002 0.000 1.258 114 L HN 0.733 nan 8.230 nan 0.000 0.513 115 G N 0.945 109.750 108.800 0.009 0.000 4.933 115 G HA2 -0.411 3.544 3.960 -0.007 0.000 0.285 115 G HA3 -0.411 3.544 3.960 -0.007 0.000 0.285 115 G C 1.006 175.904 174.900 -0.002 0.000 1.596 115 G CA 0.391 45.494 45.100 0.005 0.000 1.081 115 G HN 0.274 nan 8.290 nan 0.000 0.710 116 A N 1.044 123.856 122.820 -0.013 0.000 2.119 116 A HA 0.460 4.775 4.320 -0.007 0.000 0.217 116 A C 1.028 178.587 177.584 -0.042 0.000 1.153 116 A CA 2.340 54.359 52.037 -0.030 0.000 0.692 116 A CB -0.149 18.831 19.000 -0.034 0.000 0.799 116 A HN 0.862 nan 8.150 nan 0.000 0.458 117 E N -0.731 119.459 120.200 -0.017 0.000 2.292 117 E HA 0.552 4.897 4.350 -0.007 0.000 0.272 117 E C -1.934 174.685 176.600 0.033 0.000 0.881 117 E CA -0.550 55.850 56.400 0.001 0.000 0.754 117 E CB 2.223 31.922 29.700 -0.000 0.000 1.201 117 E HN -0.032 nan 8.360 nan 0.000 0.425 118 V N 3.538 123.496 119.914 0.073 0.000 2.656 118 V HA 0.377 4.493 4.120 -0.007 0.000 0.307 118 V C -0.663 175.489 176.094 0.096 0.000 1.051 118 V CA -0.726 61.625 62.300 0.085 0.000 0.893 118 V CB 1.852 33.738 31.823 0.106 0.000 0.999 118 V HN 0.718 nan 8.190 nan 0.000 0.426 119 Q N 2.328 122.161 119.800 0.055 0.000 2.377 119 Q HA 0.780 5.115 4.340 -0.007 0.000 0.271 119 Q C -1.507 174.484 176.000 -0.015 0.000 1.077 119 Q CA -0.786 55.035 55.803 0.031 0.000 0.820 119 Q CB 3.038 31.783 28.738 0.012 0.000 1.347 119 Q HN 0.573 nan 8.270 nan 0.000 0.444 120 V N 2.003 121.867 119.914 -0.083 0.000 2.409 120 V HA 0.341 4.457 4.120 -0.007 0.000 0.290 120 V C -0.627 175.277 176.094 -0.316 0.000 1.017 120 V CA -0.790 61.372 62.300 -0.230 0.000 0.841 120 V CB 1.439 33.043 31.823 -0.364 0.000 1.003 120 V HN 0.592 nan 8.190 nan 0.000 0.426 121 K N 4.793 125.045 120.400 -0.247 0.000 2.281 121 K HA 0.554 4.869 4.320 -0.007 0.000 0.272 121 K C -1.293 175.225 176.600 -0.137 0.000 1.048 121 K CA -0.403 55.805 56.287 -0.130 0.000 0.898 121 K CB 0.571 33.059 32.500 -0.019 0.000 1.128 121 K HN 0.482 nan 8.250 nan 0.000 0.460 122 F N 1.484 121.518 119.950 0.139 0.000 2.385 122 F HA 0.304 4.827 4.527 -0.007 0.000 0.336 122 F C 0.435 176.533 175.800 0.497 0.000 1.100 122 F CA -0.252 57.927 58.000 0.298 0.000 1.116 122 F CB 1.903 40.941 39.000 0.062 0.000 1.166 122 F HN 0.341 nan 8.300 nan 0.000 0.511 123 S N 3.117 119.247 115.700 0.716 0.000 2.569 123 S HA 0.830 5.295 4.470 -0.007 0.000 0.280 123 S C -1.670 172.980 174.600 0.083 0.000 1.111 123 S CA -0.660 57.785 58.200 0.408 0.000 0.887 123 S CB 2.298 65.606 63.200 0.180 0.000 1.095 123 S HN 0.497 nan 8.310 nan 0.000 0.476 124 L N 1.758 122.806 121.223 -0.291 0.000 2.545 124 L HA 0.660 4.995 4.340 -0.007 0.000 0.258 124 L C -1.865 174.786 176.870 -0.365 0.000 0.942 124 L CA -0.395 54.091 54.840 -0.591 0.000 0.855 124 L CB 1.849 42.985 42.059 -1.539 0.000 1.374 124 L HN 0.503 nan 8.230 nan 0.000 0.411 125 V N 2.800 122.556 119.914 -0.264 0.000 2.370 125 V HA 0.551 4.667 4.120 -0.007 0.000 0.283 125 V C -0.010 175.983 176.094 -0.168 0.000 1.023 125 V CA -0.397 61.800 62.300 -0.173 0.000 0.857 125 V CB 1.620 33.377 31.823 -0.110 0.000 0.985 125 V HN 0.786 nan 8.190 nan 0.000 0.443 126 S N 4.991 120.606 115.700 -0.142 0.000 2.410 126 S HA 0.370 4.835 4.470 -0.007 0.000 0.304 126 S C 0.147 174.708 174.600 -0.064 0.000 1.095 126 S CA -0.718 57.420 58.200 -0.103 0.000 1.089 126 S CB -0.173 62.971 63.200 -0.093 0.000 0.968 126 S HN 0.825 nan 8.310 nan 0.000 0.480 127 N N 3.499 122.173 118.700 -0.044 0.000 2.441 127 N HA 0.053 4.789 4.740 -0.007 0.000 0.251 127 N C -0.387 175.124 175.510 0.002 0.000 1.242 127 N CA 0.057 53.094 53.050 -0.022 0.000 0.898 127 N CB 0.321 38.800 38.487 -0.013 0.000 1.100 127 N HN 0.664 nan 8.380 nan 0.000 0.443 128 D N 0.227 120.629 120.400 0.004 0.000 2.493 128 D HA 0.216 4.852 4.640 -0.007 0.000 0.240 128 D C 1.211 177.536 176.300 0.042 0.000 1.142 128 D CA 1.464 55.477 54.000 0.021 0.000 0.872 128 D CB 0.106 40.915 40.800 0.015 0.000 1.173 128 D HN 0.673 nan 8.370 nan 0.000 0.467 129 G N 2.555 111.396 108.800 0.068 0.000 2.217 129 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.246 129 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.246 129 G C 0.593 175.554 174.900 0.102 0.000 0.990 129 G CA 0.285 45.434 45.100 0.082 0.000 0.627 129 G HN 0.724 nan 8.290 nan 0.000 0.522 130 T N 2.099 116.715 114.554 0.103 0.000 2.738 130 T HA 0.305 4.650 4.350 -0.007 0.000 0.277 130 T C 1.006 175.835 174.700 0.216 0.000 0.981 130 T CA 1.073 63.242 62.100 0.115 0.000 1.211 130 T CB 0.037 68.946 68.868 0.067 0.000 0.932 130 T HN 0.632 nan 8.240 nan 0.000 0.522 131 N N 2.132 120.936 118.700 0.174 0.000 2.714 131 N HA -0.231 4.505 4.740 -0.007 0.000 0.250 131 N C 1.148 176.745 175.510 0.145 0.000 1.117 131 N CA 1.799 54.970 53.050 0.202 0.000 0.719 131 N CB -1.365 37.305 38.487 0.304 0.000 1.081 131 N HN 1.151 nan 8.380 nan 0.000 0.557 132 G N -2.838 106.020 108.800 0.097 0.000 2.195 132 G HA2 -0.354 3.601 3.960 -0.007 0.000 0.246 132 G HA3 -0.354 3.601 3.960 -0.007 0.000 0.246 132 G C -0.096 174.781 174.900 -0.038 0.000 0.984 132 G CA 0.287 45.391 45.100 0.006 0.000 0.633 132 G HN 0.422 nan 8.290 nan 0.000 0.525 133 Y N 1.870 122.181 120.300 0.017 0.000 2.335 133 Y HA 0.494 5.041 4.550 -0.005 0.000 0.331 133 Y C -1.745 174.122 175.900 -0.055 0.000 1.094 133 Y CA -2.228 55.853 58.100 -0.032 0.000 1.253 133 Y CB 0.915 39.373 38.460 -0.003 0.000 1.203 133 Y HN -0.020 nan 8.280 nan 0.000 0.508 134 P HA 0.290 nan 4.420 nan 0.000 0.275 134 P C 0.114 177.420 177.300 0.010 0.000 1.228 134 P CA 0.123 63.206 63.100 -0.027 0.000 0.786 134 P CB 1.357 32.963 31.700 -0.155 0.000 0.927 135 G N 1.325 110.126 108.800 0.002 0.000 2.694 135 G HA2 0.390 4.345 3.960 -0.007 0.000 0.246 135 G HA3 0.390 4.345 3.960 -0.007 0.000 0.246 135 G C -1.162 173.726 174.900 -0.021 0.000 1.205 135 G CA -0.721 44.367 45.100 -0.019 0.000 0.891 135 G HN 0.582 nan 8.290 nan 0.000 0.515 136 K N -0.313 120.069 120.400 -0.030 0.000 2.258 136 K HA 0.538 4.854 4.320 -0.007 0.000 0.264 136 K C -0.721 175.833 176.600 -0.076 0.000 1.007 136 K CA -0.134 56.126 56.287 -0.045 0.000 0.941 136 K CB 1.110 33.584 32.500 -0.043 0.000 0.966 136 K HN 0.319 nan 8.250 nan 0.000 0.480 137 I N 2.207 122.715 120.570 -0.104 0.000 2.389 137 I HA 0.163 4.329 4.170 -0.007 0.000 0.288 137 I C -0.421 175.598 176.117 -0.163 0.000 0.999 137 I CA -0.744 60.453 61.300 -0.171 0.000 1.129 137 I CB 1.765 39.622 38.000 -0.238 0.000 1.288 137 I HN 0.639 nan 8.210 nan 0.000 0.444 138 E N 7.592 127.701 120.200 -0.152 0.000 2.130 138 E HA 0.504 4.849 4.350 -0.007 0.000 0.284 138 E C -0.876 175.657 176.600 -0.113 0.000 1.018 138 E CA -0.384 55.947 56.400 -0.113 0.000 0.817 138 E CB 1.505 31.162 29.700 -0.072 0.000 1.078 138 E HN 0.480 nan 8.360 nan 0.000 0.396 139 M N 1.557 121.110 119.600 -0.078 0.000 2.598 139 M HA 0.398 4.873 4.480 -0.007 0.000 0.317 139 M C -0.358 176.055 176.300 0.188 0.000 1.179 139 M CA -0.803 54.523 55.300 0.042 0.000 0.936 139 M CB 2.226 34.920 32.600 0.156 0.000 1.713 139 M HN 0.401 nan 8.290 nan 0.000 0.460 140 S N 0.746 116.615 115.700 0.283 0.000 2.546 140 S HA 0.820 5.285 4.470 -0.007 0.000 0.272 140 S C -1.361 173.397 174.600 0.263 0.000 1.140 140 S CA -0.783 57.617 58.200 0.334 0.000 0.920 140 S CB 1.739 65.060 63.200 0.202 0.000 1.083 140 S HN 0.478 nan 8.310 nan 0.000 0.476 141 V N 2.628 122.666 119.914 0.207 0.000 2.483 141 V HA 0.561 4.677 4.120 -0.007 0.000 0.297 141 V C -0.387 175.637 176.094 -0.117 0.000 1.027 141 V CA -0.431 61.783 62.300 -0.143 0.000 0.855 141 V CB 1.896 33.487 31.823 -0.386 0.000 0.995 141 V HN 1.029 nan 8.190 nan 0.000 0.424 142 T N 4.635 119.073 114.554 -0.193 0.000 2.770 142 T HA 0.441 4.787 4.350 -0.007 0.000 0.297 142 T C -0.423 174.158 174.700 -0.199 0.000 0.997 142 T CA -0.318 61.719 62.100 -0.104 0.000 0.949 142 T CB 0.034 68.909 68.868 0.012 0.000 0.941 142 T HN 0.554 nan 8.240 nan 0.000 0.457 143 H N 2.201 121.201 119.070 -0.118 0.000 2.489 143 H HA 0.567 5.118 4.556 -0.008 0.000 0.322 143 H C 0.308 175.581 175.328 -0.091 0.000 1.091 143 H CA -0.276 55.675 56.048 -0.160 0.000 1.291 143 H CB 1.512 30.823 29.762 -0.753 0.000 1.436 143 H HN 0.692 nan 8.280 nan 0.000 0.480 144 S N 3.035 118.892 115.700 0.261 0.000 2.599 144 S HA 0.615 5.080 4.470 -0.007 0.000 0.287 144 S C -1.237 173.647 174.600 0.474 0.000 1.105 144 S CA -0.847 57.507 58.200 0.256 0.000 0.899 144 S CB 2.366 65.652 63.200 0.144 0.000 1.100 144 S HN 0.342 nan 8.310 nan 0.000 0.482 145 F N 2.222 122.289 119.950 0.194 0.000 2.556 145 F HA 0.664 5.187 4.527 -0.007 0.000 0.314 145 F C -1.253 174.624 175.800 0.128 0.000 1.106 145 F CA -0.920 57.191 58.000 0.184 0.000 0.911 145 F CB 1.932 41.016 39.000 0.140 0.000 1.190 145 F HN 0.947 nan 8.300 nan 0.000 0.448 146 D N 2.178 122.303 120.400 -0.457 0.000 2.533 146 D HA 0.243 4.879 4.640 -0.007 0.000 0.247 146 D C -0.079 175.915 176.300 -0.509 0.000 1.056 146 D CA -0.520 53.267 54.000 -0.356 0.000 1.054 146 D CB 0.767 41.480 40.800 -0.146 0.000 1.400 146 D HN 0.359 nan 8.370 nan 0.000 0.533 147 D N -0.705 119.540 120.400 -0.258 0.000 2.378 147 D HA -0.055 4.580 4.640 -0.007 0.000 0.222 147 D C 0.058 176.255 176.300 -0.172 0.000 0.980 147 D CA 0.671 54.550 54.000 -0.203 0.000 0.907 147 D CB 0.097 40.837 40.800 -0.101 0.000 0.899 147 D HN 0.367 nan 8.370 nan 0.000 0.527 148 D N 0.450 120.746 120.400 -0.174 0.000 2.342 148 D HA 0.008 4.644 4.640 -0.007 0.000 0.221 148 D C 0.171 176.423 176.300 -0.081 0.000 1.101 148 D CA -0.113 53.828 54.000 -0.099 0.000 0.837 148 D CB 0.282 41.044 40.800 -0.064 0.000 0.938 148 D HN -0.001 nan 8.370 nan 0.000 0.508 149 N N 0.865 119.467 118.700 -0.163 0.000 2.782 149 N HA -0.167 4.568 4.740 -0.007 0.000 0.251 149 N C -0.472 175.274 175.510 0.394 0.000 1.101 149 N CA 0.663 53.780 53.050 0.111 0.000 0.764 149 N CB -1.193 37.418 38.487 0.207 0.000 1.122 149 N HN 0.380 nan 8.380 nan 0.000 0.561 150 K N 0.148 120.651 120.400 0.173 0.000 2.248 150 K HA 0.230 4.546 4.320 -0.007 0.000 0.281 150 K C -0.043 176.895 176.600 0.564 0.000 1.054 150 K CA -0.539 55.944 56.287 0.326 0.000 0.903 150 K CB 0.938 33.511 32.500 0.121 0.000 1.077 150 K HN 0.163 nan 8.250 nan 0.000 0.474 151 W N 5.878 127.420 121.300 0.404 0.000 2.329 151 W HA 0.288 4.943 4.660 -0.008 0.000 0.312 151 W C -0.908 175.761 176.519 0.251 0.000 1.054 151 W CA -1.050 56.461 57.345 0.276 0.000 1.245 151 W CB 0.631 29.966 29.460 -0.207 0.000 1.255 151 W HN 0.331 nan 8.180 nan 0.000 0.436 152 K N 7.399 127.900 120.400 0.169 0.000 2.270 152 K HA 0.550 4.866 4.320 -0.007 0.000 0.255 152 K C -1.164 175.375 176.600 -0.102 0.000 0.936 152 K CA -0.668 55.573 56.287 -0.076 0.000 0.809 152 K CB 1.106 33.615 32.500 0.016 0.000 1.131 152 K HN 0.627 nan 8.250 nan 0.000 0.427 153 I N 3.220 123.668 120.570 -0.203 0.000 2.389 153 I HA 0.247 4.412 4.170 -0.007 0.000 0.288 153 I C -0.809 175.216 176.117 -0.154 0.000 0.999 153 I CA -0.970 60.171 61.300 -0.265 0.000 1.129 153 I CB 1.427 39.234 38.000 -0.321 0.000 1.288 153 I HN 0.587 nan 8.210 nan 0.000 0.444 154 H N 6.038 124.901 119.070 -0.345 0.000 2.658 154 H HA 0.525 5.077 4.556 -0.007 0.000 0.337 154 H C -1.739 173.474 175.328 -0.192 0.000 1.009 154 H CA -0.577 55.381 56.048 -0.150 0.000 1.231 154 H CB 0.932 30.649 29.762 -0.074 0.000 1.508 154 H HN 0.342 nan 8.280 nan 0.000 0.517 155 Y N 2.370 122.400 120.300 -0.450 0.000 2.420 155 Y HA 0.471 5.017 4.550 -0.007 0.000 0.334 155 Y C 0.180 175.923 175.900 -0.262 0.000 1.094 155 Y CA -0.683 57.306 58.100 -0.185 0.000 1.126 155 Y CB 1.551 40.102 38.460 0.151 0.000 1.217 155 Y HN 0.535 nan 8.280 nan 0.000 0.462 156 E N 1.292 121.580 120.200 0.147 0.000 2.331 156 E HA 0.830 5.175 4.350 -0.007 0.000 0.275 156 E C -1.476 175.228 176.600 0.173 0.000 0.895 156 E CA -1.207 55.288 56.400 0.159 0.000 0.753 156 E CB 2.669 32.418 29.700 0.082 0.000 1.216 156 E HN 0.657 nan 8.360 nan 0.000 0.434 157 A N 2.645 125.521 122.820 0.094 0.000 2.594 157 A HA 0.772 5.088 4.320 -0.007 0.000 0.295 157 A C -1.486 176.007 177.584 -0.152 0.000 1.071 157 A CA -0.602 51.324 52.037 -0.185 0.000 0.685 157 A CB 1.388 19.898 19.000 -0.816 0.000 1.285 157 A HN 0.471 nan 8.150 nan 0.000 0.405 158 I N 1.028 121.484 120.570 -0.189 0.000 2.607 158 I HA 0.466 4.632 4.170 -0.007 0.000 0.290 158 I C -0.281 175.743 176.117 -0.155 0.000 1.129 158 I CA -0.313 60.911 61.300 -0.127 0.000 1.042 158 I CB 2.054 40.018 38.000 -0.061 0.000 1.242 158 I HN 0.639 nan 8.210 nan 0.000 0.421 159 S N 2.997 118.619 115.700 -0.129 0.000 2.532 159 S HA 0.370 4.836 4.470 -0.007 0.000 0.301 159 S C 0.252 174.814 174.600 -0.064 0.000 1.083 159 S CA -0.445 57.688 58.200 -0.113 0.000 1.025 159 S CB 1.658 64.784 63.200 -0.123 0.000 1.056 159 S HN 0.562 nan 8.310 nan 0.000 0.494 160 D N 2.231 122.600 120.400 -0.052 0.000 2.269 160 D HA 0.177 4.813 4.640 -0.007 0.000 0.208 160 D C 0.045 176.332 176.300 -0.022 0.000 0.963 160 D CA 1.218 55.200 54.000 -0.031 0.000 0.864 160 D CB 0.254 41.039 40.800 -0.025 0.000 0.936 160 D HN 0.456 nan 8.370 nan 0.000 0.505 161 K N 0.340 120.724 120.400 -0.027 0.000 2.482 161 K HA 0.223 4.538 4.320 -0.007 0.000 0.257 161 K C -1.205 175.377 176.600 -0.029 0.000 0.969 161 K CA -0.891 55.385 56.287 -0.019 0.000 0.842 161 K CB 1.988 34.478 32.500 -0.017 0.000 1.359 161 K HN -0.238 nan 8.250 nan 0.000 0.441 162 D N 1.487 121.874 120.400 -0.021 0.000 2.493 162 D HA 0.067 4.702 4.640 -0.007 0.000 0.240 162 D C 0.107 176.372 176.300 -0.059 0.000 1.142 162 D CA 0.947 54.933 54.000 -0.023 0.000 0.872 162 D CB 1.146 41.942 40.800 -0.007 0.000 1.173 162 D HN 0.402 nan 8.370 nan 0.000 0.467 163 T N -0.051 114.481 114.554 -0.037 0.000 2.606 163 T HA 0.592 4.937 4.350 -0.007 0.000 0.289 163 T C -1.451 173.268 174.700 0.032 0.000 1.113 163 T CA -0.489 61.589 62.100 -0.036 0.000 1.106 163 T CB 0.680 69.545 68.868 -0.004 0.000 1.611 163 T HN 0.139 nan 8.240 nan 0.000 0.471 164 V N 0.217 120.199 119.914 0.113 0.000 2.823 164 V HA 0.978 5.093 4.120 -0.007 0.000 0.312 164 V C -1.412 174.826 176.094 0.241 0.000 1.072 164 V CA -0.879 61.512 62.300 0.151 0.000 0.937 164 V CB 1.659 33.559 31.823 0.128 0.000 1.013 164 V HN 0.791 nan 8.190 nan 0.000 0.430 165 F N 2.852 122.767 119.950 -0.058 0.000 2.670 165 F HA 0.696 5.218 4.527 -0.008 0.000 0.332 165 F C -0.727 174.932 175.800 -0.235 0.000 1.179 165 F CA -0.384 57.492 58.000 -0.207 0.000 1.076 165 F CB 2.052 40.844 39.000 -0.348 0.000 1.322 165 F HN 0.780 nan 8.300 nan 0.000 0.515 166 N N 6.358 124.631 118.700 -0.712 0.000 2.926 166 N HA 0.287 5.022 4.740 -0.007 0.000 0.201 166 N C -3.285 171.916 175.510 -0.515 0.000 1.419 166 N CA -1.157 51.635 53.050 -0.430 0.000 0.838 166 N CB 1.516 39.904 38.487 -0.165 0.000 1.534 166 N HN 0.145 nan 8.380 nan 0.000 0.569 167 P HA 0.380 nan 4.420 nan 0.000 0.277 167 P C -0.376 176.677 177.300 -0.413 0.000 1.271 167 P CA -0.097 62.671 63.100 -0.554 0.000 0.795 167 P CB 1.526 32.875 31.700 -0.584 0.000 1.101 168 T N -1.925 112.503 114.554 -0.210 0.000 2.769 168 T HA 0.615 4.961 4.350 -0.007 0.000 0.306 168 T C -0.999 173.785 174.700 0.140 0.000 1.400 168 T CA -0.626 61.418 62.100 -0.094 0.000 1.007 168 T CB 0.793 69.614 68.868 -0.078 0.000 1.392 168 T HN 0.473 nan 8.240 nan 0.000 0.500 169 G N 0.790 109.738 108.800 0.246 0.000 2.343 169 G HA2 0.449 4.405 3.960 -0.007 0.000 0.319 169 G HA3 0.449 4.405 3.960 -0.007 0.000 0.319 169 G C -0.221 174.819 174.900 0.233 0.000 1.126 169 G CA -0.125 45.171 45.100 0.326 0.000 0.889 169 G HN 0.741 nan 8.290 nan 0.000 0.457 170 H N 2.953 122.101 119.070 0.130 0.000 2.524 170 H HA 0.212 4.764 4.556 -0.008 0.000 0.297 170 H C 0.613 175.927 175.328 -0.023 0.000 1.115 170 H CA -0.352 55.710 56.048 0.023 0.000 1.027 170 H CB 0.406 30.186 29.762 0.029 0.000 1.591 170 H HN 0.287 nan 8.280 nan 0.000 0.543 171 V N 1.558 121.551 119.914 0.131 0.000 2.763 171 V HA -0.031 4.085 4.120 -0.007 0.000 0.306 171 V C -0.681 175.323 176.094 -0.150 0.000 1.059 171 V CA 0.290 62.591 62.300 0.002 0.000 1.138 171 V CB 0.339 32.100 31.823 -0.102 0.000 0.940 171 V HN 0.287 nan 8.190 nan 0.000 0.489 172 Y N 6.042 126.263 120.300 -0.132 0.000 2.335 172 Y HA 0.526 5.072 4.550 -0.008 0.000 0.338 172 Y C -0.028 175.710 175.900 -0.270 0.000 0.977 172 Y CA -0.281 57.752 58.100 -0.111 0.000 1.114 172 Y CB 1.467 39.907 38.460 -0.034 0.000 1.182 172 Y HN 0.579 nan 8.280 nan 0.000 0.463 173 F N 2.333 122.398 119.950 0.192 0.000 2.399 173 F HA 0.402 4.924 4.527 -0.008 0.000 0.328 173 F C 0.321 176.182 175.800 0.101 0.000 1.084 173 F CA -0.498 57.606 58.000 0.174 0.000 1.053 173 F CB 1.143 40.284 39.000 0.236 0.000 1.209 173 F HN 0.434 nan 8.300 nan 0.000 0.502 174 N N 2.613 121.512 118.700 0.331 0.000 2.932 174 N HA 0.130 4.865 4.740 -0.007 0.000 0.242 174 N C -0.263 175.440 175.510 0.322 0.000 1.351 174 N CA -0.099 53.100 53.050 0.250 0.000 0.785 174 N CB 0.577 39.117 38.487 0.089 0.000 1.501 174 N HN 0.613 nan 8.380 nan 0.000 0.584 175 L N 1.098 122.632 121.223 0.519 0.000 2.549 175 L HA 0.026 4.361 4.340 -0.007 0.000 0.229 175 L C 1.516 178.447 176.870 0.102 0.000 1.158 175 L CA 0.417 55.390 54.840 0.222 0.000 0.842 175 L CB -0.153 41.922 42.059 0.027 0.000 0.952 175 L HN 0.392 nan 8.230 nan 0.000 0.452 176 N N 0.865 119.674 118.700 0.183 0.000 2.396 176 N HA -0.073 4.662 4.740 -0.007 0.000 0.180 176 N C 1.574 177.134 175.510 0.085 0.000 1.028 176 N CA 1.140 54.255 53.050 0.107 0.000 0.893 176 N CB 0.155 38.732 38.487 0.149 0.000 0.967 176 N HN 0.429 nan 8.380 nan 0.000 0.440 177 G N 1.079 109.946 108.800 0.113 0.000 2.153 177 G HA2 -0.239 3.716 3.960 -0.007 0.000 0.252 177 G HA3 -0.239 3.716 3.960 -0.007 0.000 0.252 177 G C -0.426 174.557 174.900 0.139 0.000 0.994 177 G CA 0.516 45.688 45.100 0.120 0.000 0.698 177 G HN 0.488 nan 8.290 nan 0.000 0.521 178 D N -1.322 119.145 120.400 0.111 0.000 2.891 178 D HA 0.613 5.249 4.640 -0.007 0.000 0.224 178 D C 0.963 177.294 176.300 0.050 0.000 1.321 178 D CA 0.378 54.439 54.000 0.102 0.000 0.929 178 D CB 0.970 41.821 40.800 0.084 0.000 1.551 178 D HN 0.485 nan 8.370 nan 0.000 0.574 179 A N 2.483 125.309 122.820 0.010 0.000 2.019 179 A HA -0.106 4.210 4.320 -0.007 0.000 0.219 179 A C 1.827 179.401 177.584 -0.018 0.000 1.164 179 A CA 1.852 53.840 52.037 -0.081 0.000 0.644 179 A CB -0.377 18.519 19.000 -0.173 0.000 0.805 179 A HN 0.599 nan 8.150 nan 0.000 0.449 180 S N -0.493 115.224 115.700 0.029 0.000 2.603 180 S HA 0.033 4.498 4.470 -0.007 0.000 0.229 180 S C 0.247 174.869 174.600 0.037 0.000 0.972 180 S CA 0.180 58.402 58.200 0.036 0.000 0.935 180 S CB -0.226 63.002 63.200 0.046 0.000 0.769 180 S HN 0.593 nan 8.310 nan 0.000 0.536 181 E N 1.943 122.167 120.200 0.041 0.000 2.155 181 E HA 0.356 4.701 4.350 -0.007 0.000 0.264 181 E C -0.801 175.839 176.600 0.067 0.000 0.886 181 E CA -0.429 56.007 56.400 0.060 0.000 0.752 181 E CB 1.681 31.427 29.700 0.077 0.000 1.133 181 E HN 0.266 nan 8.360 nan 0.000 0.414 182 S N 1.570 117.314 115.700 0.072 0.000 2.563 182 S HA -0.046 4.419 4.470 -0.007 0.000 0.284 182 S C 1.166 175.838 174.600 0.120 0.000 1.331 182 S CA -0.368 57.882 58.200 0.084 0.000 1.047 182 S CB 0.685 63.946 63.200 0.103 0.000 0.859 182 S HN 0.482 nan 8.310 nan 0.000 0.514 183 V N 2.919 122.864 119.914 0.051 0.000 3.646 183 V HA 0.154 4.270 4.120 -0.007 0.000 0.277 183 V C 1.664 177.819 176.094 0.100 0.000 1.274 183 V CA 1.124 63.334 62.300 -0.151 0.000 1.164 183 V CB -1.227 30.266 31.823 -0.550 0.000 0.926 183 V HN 0.985 nan 8.190 nan 0.000 0.442 184 E N 2.739 123.106 120.200 0.278 0.000 2.331 184 E HA -0.277 4.068 4.350 -0.007 0.000 0.199 184 E C 1.541 178.264 176.600 0.205 0.000 1.008 184 E CA 1.667 58.258 56.400 0.319 0.000 0.843 184 E CB -0.548 29.397 29.700 0.409 0.000 0.761 184 E HN 0.788 nan 8.360 nan 0.000 0.507 185 N N 0.452 119.304 118.700 0.254 0.000 2.412 185 N HA -0.062 4.673 4.740 -0.007 0.000 0.184 185 N C -0.205 175.430 175.510 0.209 0.000 1.101 185 N CA 0.277 53.444 53.050 0.196 0.000 0.881 185 N CB -0.338 38.238 38.487 0.147 0.000 0.969 185 N HN 0.189 nan 8.380 nan 0.000 0.459 186 H N 0.063 119.145 119.070 0.020 0.000 2.547 186 H HA 0.605 5.157 4.556 -0.007 0.000 0.362 186 H C 0.721 176.031 175.328 -0.030 0.000 1.181 186 H CA -0.436 55.610 56.048 -0.004 0.000 1.376 186 H CB 0.614 30.373 29.762 -0.004 0.000 1.488 186 H HN 0.215 nan 8.280 nan 0.000 0.583 187 G N 0.703 109.560 108.800 0.096 0.000 2.343 187 G HA2 0.469 4.425 3.960 -0.007 0.000 0.319 187 G HA3 0.469 4.425 3.960 -0.007 0.000 0.319 187 G C -1.206 173.694 174.900 -0.001 0.000 1.126 187 G CA -0.469 44.653 45.100 0.037 0.000 0.889 187 G HN 0.499 nan 8.290 nan 0.000 0.457 188 L N 1.945 123.141 121.223 -0.044 0.000 2.362 188 L HA 0.754 5.090 4.340 -0.007 0.000 0.275 188 L C -0.185 176.643 176.870 -0.069 0.000 0.998 188 L CA -0.929 53.811 54.840 -0.167 0.000 0.820 188 L CB 1.932 43.676 42.059 -0.525 0.000 1.270 188 L HN 0.509 nan 8.230 nan 0.000 0.415 189 R N 4.248 124.689 120.500 -0.098 0.000 2.562 189 R HA 0.781 5.117 4.340 -0.007 0.000 0.298 189 R C -2.044 174.197 176.300 -0.098 0.000 0.961 189 R CA -0.851 55.227 56.100 -0.037 0.000 0.881 189 R CB 1.721 31.985 30.300 -0.061 0.000 1.159 189 R HN 0.703 nan 8.270 nan 0.000 0.450 190 L N 2.869 124.074 121.223 -0.030 0.000 2.505 190 L HA 0.471 4.807 4.340 -0.007 0.000 0.266 190 L C -1.046 175.808 176.870 -0.028 0.000 0.954 190 L CA -0.039 54.753 54.840 -0.081 0.000 0.852 190 L CB 2.058 44.025 42.059 -0.154 0.000 1.282 190 L HN 0.739 nan 8.230 nan 0.000 0.403 191 A N 4.481 127.271 122.820 -0.050 0.000 3.077 191 A HA 0.761 5.077 4.320 -0.007 0.000 0.255 191 A C 0.200 177.798 177.584 0.024 0.000 1.728 191 A CA 0.468 52.493 52.037 -0.021 0.000 1.383 191 A CB -1.042 17.930 19.000 -0.047 0.000 1.097 191 A HN 1.132 nan 8.150 nan 0.000 0.634 192 A N -0.396 122.463 122.820 0.065 0.000 2.427 192 A HA 0.640 4.955 4.320 -0.007 0.000 0.298 192 A C 0.533 178.202 177.584 0.142 0.000 1.036 192 A CA -0.213 51.903 52.037 0.132 0.000 0.701 192 A CB 0.985 20.128 19.000 0.239 0.000 1.250 192 A HN 0.355 nan 8.150 nan 0.000 0.412 193 S N 0.567 116.336 115.700 0.115 0.000 2.511 193 S HA 0.199 4.664 4.470 -0.007 0.000 0.214 193 S C 0.708 175.367 174.600 0.098 0.000 0.997 193 S CA 0.342 58.591 58.200 0.082 0.000 0.908 193 S CB 0.113 63.343 63.200 0.050 0.000 0.803 193 S HN 0.704 nan 8.310 nan 0.000 0.504 194 R N 0.380 120.967 120.500 0.145 0.000 2.854 194 R HA 0.706 5.042 4.340 -0.007 0.000 0.271 194 R C -0.908 175.523 176.300 0.217 0.000 0.994 194 R CA -0.758 55.437 56.100 0.159 0.000 0.945 194 R CB 1.694 32.066 30.300 0.119 0.000 1.194 194 R HN 0.324 nan 8.270 nan 0.000 0.476 195 F N -1.878 117.992 119.950 -0.133 0.000 2.664 195 F HA 0.759 5.282 4.527 -0.007 0.000 0.317 195 F C -1.388 174.298 175.800 -0.191 0.000 1.108 195 F CA -1.471 56.338 58.000 -0.319 0.000 0.957 195 F CB 1.417 39.935 39.000 -0.803 0.000 1.365 195 F HN 0.116 nan 8.300 nan 0.000 0.475 196 V N 3.370 122.970 119.914 -0.523 0.000 2.311 196 V HA 0.369 4.484 4.120 -0.007 0.000 0.275 196 V C -2.201 173.469 176.094 -0.707 0.000 1.022 196 V CA -1.832 60.168 62.300 -0.500 0.000 0.830 196 V CB 0.936 32.617 31.823 -0.236 0.000 1.012 196 V HN 0.515 nan 8.190 nan 0.000 0.452 197 P HA 0.297 nan 4.420 nan 0.000 0.274 197 P C -0.661 176.508 177.300 -0.218 0.000 1.231 197 P CA -0.213 62.571 63.100 -0.526 0.000 0.790 197 P CB 1.061 32.538 31.700 -0.372 0.000 0.951 198 L N 2.253 123.415 121.223 -0.103 0.000 2.357 198 L HA 0.317 4.652 4.340 -0.007 0.000 0.273 198 L C 2.035 178.876 176.870 -0.049 0.000 1.080 198 L CA -0.641 54.141 54.840 -0.096 0.000 0.803 198 L CB 0.944 42.932 42.059 -0.119 0.000 1.174 198 L HN 0.457 nan 8.230 nan 0.000 0.443 199 K N 0.636 121.008 120.400 -0.048 0.000 2.057 199 K HA -0.108 4.208 4.320 -0.007 0.000 0.206 199 K C -0.136 176.459 176.600 -0.008 0.000 1.050 199 K CA 1.707 57.978 56.287 -0.027 0.000 0.935 199 K CB 0.291 32.774 32.500 -0.028 0.000 0.715 199 K HN 0.940 nan 8.250 nan 0.000 0.439 200 D N -2.953 117.442 120.400 -0.008 0.000 3.213 200 D HA -0.103 4.533 4.640 -0.007 0.000 0.357 200 D C 0.314 176.617 176.300 0.005 0.000 1.446 200 D CA -0.455 53.549 54.000 0.007 0.000 0.893 200 D CB -0.161 40.643 40.800 0.007 0.000 1.466 200 D HN -0.140 nan 8.370 nan 0.000 0.541 201 Q N -0.163 119.646 119.800 0.015 0.000 2.368 201 Q HA -0.071 4.265 4.340 -0.007 0.000 0.210 201 Q C 1.529 177.533 176.000 0.007 0.000 0.982 201 Q CA 2.516 58.330 55.803 0.018 0.000 0.884 201 Q CB -2.058 26.699 28.738 0.031 0.000 0.933 201 Q HN 0.717 nan 8.270 nan 0.000 0.460 202 T N -2.390 112.162 114.554 -0.003 0.000 3.055 202 T HA 0.024 4.369 4.350 -0.007 0.000 0.265 202 T C 0.311 174.995 174.700 -0.027 0.000 1.111 202 T CA 0.596 62.690 62.100 -0.009 0.000 1.118 202 T CB -0.219 68.644 68.868 -0.008 0.000 0.909 202 T HN 0.521 nan 8.240 nan 0.000 0.501 203 E N 0.494 120.670 120.200 -0.039 0.000 3.413 203 E HA -0.169 4.176 4.350 -0.007 0.000 0.300 203 E C 0.182 176.734 176.600 -0.081 0.000 0.891 203 E CA 0.552 56.908 56.400 -0.073 0.000 1.050 203 E CB -2.265 27.378 29.700 -0.094 0.000 1.534 203 E HN 0.902 nan 8.360 nan 0.000 0.436 204 I N -1.936 118.599 120.570 -0.058 0.000 2.886 204 I HA 0.343 4.509 4.170 -0.007 0.000 0.299 204 I C 1.243 177.318 176.117 -0.070 0.000 1.044 204 I CA -1.204 60.061 61.300 -0.058 0.000 1.310 204 I CB 0.587 38.563 38.000 -0.040 0.000 1.441 204 I HN -0.117 nan 8.210 nan 0.000 0.578 205 V N 1.992 121.862 119.914 -0.073 0.000 2.843 205 V HA 0.173 4.288 4.120 -0.007 0.000 0.305 205 V C 1.440 177.492 176.094 -0.070 0.000 1.065 205 V CA -0.186 62.063 62.300 -0.085 0.000 1.116 205 V CB 0.808 32.579 31.823 -0.087 0.000 0.968 205 V HN 1.007 nan 8.190 nan 0.000 0.487 206 R N 2.617 123.067 120.500 -0.082 0.000 2.115 206 R HA 0.189 4.525 4.340 -0.007 0.000 0.226 206 R C 1.624 177.894 176.300 -0.052 0.000 1.100 206 R CA 1.665 57.727 56.100 -0.062 0.000 0.980 206 R CB -0.214 30.044 30.300 -0.071 0.000 0.875 206 R HN 1.384 nan 8.270 nan 0.000 0.445 207 G N -0.037 108.727 108.800 -0.060 0.000 2.480 207 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.193 207 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.193 207 G C -0.675 174.198 174.900 -0.044 0.000 1.004 207 G CA 0.054 45.127 45.100 -0.044 0.000 0.696 207 G HN 0.533 nan 8.290 nan 0.000 0.478 208 D N 0.245 120.611 120.400 -0.058 0.000 2.414 208 D HA 0.655 5.291 4.640 -0.007 0.000 0.241 208 D C -0.262 175.994 176.300 -0.074 0.000 1.008 208 D CA -0.911 53.059 54.000 -0.050 0.000 1.001 208 D CB 1.756 42.536 40.800 -0.034 0.000 1.277 208 D HN 0.247 nan 8.370 nan 0.000 0.538 209 I N 0.427 120.971 120.570 -0.043 0.000 2.378 209 I HA 0.282 4.447 4.170 -0.007 0.000 0.291 209 I C -0.537 175.586 176.117 0.011 0.000 0.992 209 I CA -1.064 60.216 61.300 -0.032 0.000 1.154 209 I CB 1.968 39.963 38.000 -0.008 0.000 1.315 209 I HN 0.052 nan 8.210 nan 0.000 0.448 210 V N 5.127 125.075 119.914 0.056 0.000 2.495 210 V HA 0.216 4.332 4.120 -0.007 0.000 0.298 210 V C -0.060 176.154 176.094 0.199 0.000 1.031 210 V CA -0.733 61.656 62.300 0.149 0.000 0.871 210 V CB 1.986 33.951 31.823 0.237 0.000 0.988 210 V HN 0.678 nan 8.190 nan 0.000 0.432 211 D N 3.708 124.174 120.400 0.109 0.000 2.383 211 D HA 0.100 4.736 4.640 -0.007 0.000 0.252 211 D C 0.629 176.947 176.300 0.030 0.000 1.166 211 D CA -0.218 53.823 54.000 0.068 0.000 0.879 211 D CB 1.539 42.361 40.800 0.037 0.000 1.164 211 D HN 0.532 nan 8.370 nan 0.000 0.462 212 I N 0.834 121.394 120.570 -0.016 0.000 3.956 212 I HA 0.187 4.353 4.170 -0.007 0.000 0.333 212 I C 0.569 176.630 176.117 -0.092 0.000 1.302 212 I CA -0.518 60.709 61.300 -0.121 0.000 1.122 212 I CB -0.362 37.477 38.000 -0.268 0.000 1.013 212 I HN 0.056 nan 8.210 nan 0.000 0.405 213 K N 3.503 123.875 120.400 -0.047 0.000 2.491 213 K HA -0.000 4.315 4.320 -0.007 0.000 0.279 213 K C 0.056 176.615 176.600 -0.068 0.000 1.026 213 K CA 0.596 56.852 56.287 -0.050 0.000 1.070 213 K CB -0.260 32.223 32.500 -0.028 0.000 0.887 213 K HN 0.321 nan 8.250 nan 0.000 0.481 214 N N 0.743 119.390 118.700 -0.088 0.000 2.780 214 N HA -0.165 4.571 4.740 -0.007 0.000 0.248 214 N C -0.343 175.104 175.510 -0.105 0.000 1.102 214 N CA 1.558 54.553 53.050 -0.093 0.000 0.697 214 N CB -1.360 37.088 38.487 -0.065 0.000 1.028 214 N HN 0.873 nan 8.380 nan 0.000 0.554 215 T N -4.268 110.200 114.554 -0.143 0.000 2.858 215 T HA 0.409 4.754 4.350 -0.007 0.000 0.285 215 T C 0.638 175.216 174.700 -0.204 0.000 1.052 215 T CA -0.573 61.437 62.100 -0.150 0.000 1.009 215 T CB 1.688 70.461 68.868 -0.159 0.000 1.241 215 T HN -0.196 nan 8.240 nan 0.000 0.542 216 D N 0.131 120.421 120.400 -0.184 0.000 2.378 216 D HA 0.056 4.691 4.640 -0.007 0.000 0.222 216 D C 1.385 177.480 176.300 -0.342 0.000 0.980 216 D CA 0.666 54.532 54.000 -0.224 0.000 0.907 216 D CB -0.078 40.647 40.800 -0.126 0.000 0.899 216 D HN 0.433 nan 8.370 nan 0.000 0.527 217 L N 0.219 121.260 121.223 -0.303 0.000 2.700 217 L HA 0.123 4.459 4.340 -0.007 0.000 0.234 217 L C 0.525 177.223 176.870 -0.288 0.000 1.156 217 L CA -0.235 54.461 54.840 -0.241 0.000 0.946 217 L CB 0.347 42.290 42.059 -0.193 0.000 1.216 217 L HN -0.232 nan 8.230 nan 0.000 0.493 218 D N 0.075 120.224 120.400 -0.418 0.000 2.339 218 D HA 0.089 4.725 4.640 -0.007 0.000 0.241 218 D C 0.004 176.014 176.300 -0.483 0.000 1.183 218 D CA -0.023 53.800 54.000 -0.296 0.000 0.859 218 D CB 0.751 41.420 40.800 -0.217 0.000 1.067 218 D HN 0.015 nan 8.370 nan 0.000 0.484 219 F N 2.330 122.216 119.950 -0.107 0.000 2.698 219 F HA 0.279 4.802 4.527 -0.008 0.000 0.304 219 F C 2.008 177.746 175.800 -0.103 0.000 1.108 219 F CA -0.484 57.441 58.000 -0.124 0.000 1.263 219 F CB 0.426 39.319 39.000 -0.178 0.000 1.013 219 F HN 0.228 nan 8.300 nan 0.000 0.532 220 R N 0.136 120.651 120.500 0.024 0.000 2.159 220 R HA -0.112 4.223 4.340 -0.007 0.000 0.237 220 R C 0.423 176.720 176.300 -0.006 0.000 1.131 220 R CA 1.075 57.178 56.100 0.006 0.000 0.982 220 R CB -0.088 30.206 30.300 -0.011 0.000 0.868 220 R HN 0.350 nan 8.270 nan 0.000 0.453 221 Q N 0.384 120.174 119.800 -0.017 0.000 2.331 221 Q HA 0.122 4.458 4.340 -0.007 0.000 0.267 221 Q C -1.118 174.886 176.000 0.008 0.000 1.006 221 Q CA -0.442 55.349 55.803 -0.020 0.000 0.818 221 Q CB 2.149 30.863 28.738 -0.041 0.000 1.276 221 Q HN 0.075 nan 8.270 nan 0.000 0.450 222 E N 3.592 123.801 120.200 0.014 0.000 2.708 222 E HA -0.126 4.220 4.350 -0.007 0.000 0.260 222 E C -0.948 175.685 176.600 0.054 0.000 0.937 222 E CA 0.752 57.178 56.400 0.043 0.000 0.953 222 E CB 0.447 30.150 29.700 0.005 0.000 0.915 222 E HN 0.425 nan 8.360 nan 0.000 0.487 223 K N 3.285 123.769 120.400 0.140 0.000 2.532 223 K HA 0.243 4.559 4.320 -0.007 0.000 0.265 223 K C -1.019 175.681 176.600 0.168 0.000 0.948 223 K CA -1.005 55.351 56.287 0.116 0.000 0.842 223 K CB 1.272 33.761 32.500 -0.018 0.000 1.392 223 K HN 0.372 nan 8.250 nan 0.000 0.436 224 Q N 1.422 121.273 119.800 0.085 0.000 2.373 224 Q HA 0.152 4.488 4.340 -0.007 0.000 0.255 224 Q C 0.696 176.728 176.000 0.055 0.000 0.980 224 Q CA 0.080 55.920 55.803 0.062 0.000 0.882 224 Q CB 0.984 29.746 28.738 0.039 0.000 1.249 224 Q HN 0.733 nan 8.270 nan 0.000 0.438 225 L N 1.424 122.617 121.223 -0.051 0.000 2.201 225 L HA -0.177 4.158 4.340 -0.007 0.000 0.212 225 L C 2.077 178.712 176.870 -0.391 0.000 1.105 225 L CA 1.134 55.784 54.840 -0.317 0.000 0.775 225 L CB -0.369 41.377 42.059 -0.522 0.000 0.913 225 L HN 0.785 nan 8.230 nan 0.000 0.440 226 S N -0.421 115.234 115.700 -0.074 0.000 2.402 226 S HA -0.237 4.229 4.470 -0.007 0.000 0.233 226 S C 1.512 176.139 174.600 0.045 0.000 1.030 226 S CA 1.756 60.007 58.200 0.085 0.000 1.003 226 S CB -0.846 62.428 63.200 0.123 0.000 0.813 226 S HN 0.545 nan 8.310 nan 0.000 0.477 227 N N 2.388 121.079 118.700 -0.014 0.000 2.084 227 N HA -0.013 4.723 4.740 -0.007 0.000 0.190 227 N C 2.046 177.539 175.510 -0.029 0.000 1.030 227 N CA 1.181 54.217 53.050 -0.024 0.000 0.849 227 N CB -0.451 37.994 38.487 -0.070 0.000 1.012 227 N HN 0.560 nan 8.380 nan 0.000 0.423 228 A N 0.698 123.475 122.820 -0.072 0.000 1.930 228 A HA -0.053 4.263 4.320 -0.007 0.000 0.217 228 A C 1.838 179.469 177.584 0.079 0.000 1.175 228 A CA 0.973 52.988 52.037 -0.037 0.000 0.627 228 A CB -0.913 18.078 19.000 -0.015 0.000 0.815 228 A HN 0.302 nan 8.150 nan 0.000 0.443 229 F N 0.130 120.109 119.950 0.047 0.000 2.269 229 F HA -0.130 4.392 4.527 -0.008 0.000 0.301 229 F C 1.714 177.575 175.800 0.101 0.000 1.082 229 F CA 0.541 58.581 58.000 0.066 0.000 1.360 229 F CB 0.002 39.038 39.000 0.060 0.000 1.041 229 F HN 0.253 nan 8.300 nan 0.000 0.512 230 N N -0.131 118.714 118.700 0.242 0.000 2.230 230 N HA -0.008 4.727 4.740 -0.007 0.000 0.202 230 N C 0.520 176.096 175.510 0.111 0.000 1.119 230 N CA 0.109 53.257 53.050 0.163 0.000 0.851 230 N CB 0.307 38.865 38.487 0.119 0.000 0.990 230 N HN -0.009 nan 8.380 nan 0.000 0.497 231 S N 1.644 117.408 115.700 0.107 0.000 2.584 231 S HA 0.034 4.500 4.470 -0.007 0.000 0.270 231 S C 1.062 175.707 174.600 0.075 0.000 1.346 231 S CA -0.282 57.957 58.200 0.065 0.000 1.018 231 S CB 0.494 63.720 63.200 0.044 0.000 0.899 231 S HN 0.419 nan 8.310 nan 0.000 0.542 232 N N 2.840 121.570 118.700 0.050 0.000 2.203 232 N HA 0.152 4.887 4.740 -0.007 0.000 0.207 232 N C -0.113 175.428 175.510 0.051 0.000 1.130 232 N CA -0.129 52.953 53.050 0.053 0.000 0.861 232 N CB -0.405 38.106 38.487 0.040 0.000 1.005 232 N HN 0.529 nan 8.380 nan 0.000 0.507 233 M N 1.299 120.926 119.600 0.046 0.000 2.261 233 M HA -0.063 4.412 4.480 -0.007 0.000 0.350 233 M C 1.526 177.872 176.300 0.077 0.000 1.343 233 M CA 0.133 55.462 55.300 0.047 0.000 1.003 233 M CB 0.656 33.272 32.600 0.028 0.000 1.848 233 M HN 0.349 nan 8.290 nan 0.000 0.456 234 E N 2.163 122.410 120.200 0.077 0.000 2.130 234 E HA -0.280 4.065 4.350 -0.007 0.000 0.196 234 E C 1.265 177.939 176.600 0.124 0.000 0.998 234 E CA 1.502 57.955 56.400 0.089 0.000 0.806 234 E CB -0.085 29.660 29.700 0.074 0.000 0.738 234 E HN 0.662 nan 8.360 nan 0.000 0.459 235 Q N 0.423 120.315 119.800 0.153 0.000 2.124 235 Q HA -0.082 4.253 4.340 -0.007 0.000 0.202 235 Q C 2.482 178.635 176.000 0.254 0.000 0.977 235 Q CA 1.495 57.433 55.803 0.225 0.000 0.850 235 Q CB -0.146 28.762 28.738 0.282 0.000 0.901 235 Q HN 0.362 nan 8.270 nan 0.000 0.429 236 V N 1.105 121.134 119.914 0.191 0.000 2.379 236 V HA -0.240 3.876 4.120 -0.007 0.000 0.245 236 V C 2.278 178.498 176.094 0.211 0.000 1.044 236 V CA 1.618 64.049 62.300 0.217 0.000 1.036 236 V CB -0.469 31.459 31.823 0.175 0.000 0.664 236 V HN 0.373 nan 8.190 nan 0.000 0.453 237 Q N -0.707 119.190 119.800 0.161 0.000 2.224 237 Q HA -0.190 4.146 4.340 -0.007 0.000 0.203 237 Q C 2.225 178.305 176.000 0.133 0.000 0.970 237 Q CA 1.380 57.264 55.803 0.134 0.000 0.865 237 Q CB -0.242 28.556 28.738 0.100 0.000 0.922 237 Q HN 0.546 nan 8.270 nan 0.000 0.445 238 L N 0.429 121.741 121.223 0.149 0.000 2.017 238 L HA -0.145 4.190 4.340 -0.007 0.000 0.208 238 L C 2.045 178.998 176.870 0.138 0.000 1.073 238 L CA 1.648 56.567 54.840 0.132 0.000 0.745 238 L CB -0.255 41.885 42.059 0.135 0.000 0.894 238 L HN 0.183 nan 8.230 nan 0.000 0.432 239 V N -4.533 115.493 119.914 0.188 0.000 3.660 239 V HA 0.233 4.348 4.120 -0.007 0.000 0.276 239 V C 0.828 177.053 176.094 0.218 0.000 1.317 239 V CA 0.169 62.583 62.300 0.189 0.000 1.097 239 V CB -0.767 31.176 31.823 0.200 0.000 0.863 239 V HN 0.552 nan 8.190 nan 0.000 0.438 240 K N 0.722 121.257 120.400 0.226 0.000 3.203 240 K HA -0.049 4.267 4.320 -0.007 0.000 0.270 240 K C 0.476 177.302 176.600 0.376 0.000 1.132 240 K CA 0.356 56.798 56.287 0.258 0.000 0.794 240 K CB -1.919 30.708 32.500 0.212 0.000 1.270 240 K HN 1.304 nan 8.250 nan 0.000 0.491 241 G N -0.367 108.646 108.800 0.355 0.000 2.292 241 G HA2 0.181 4.137 3.960 -0.007 0.000 0.194 241 G HA3 0.181 4.137 3.960 -0.007 0.000 0.194 241 G C -1.425 173.692 174.900 0.361 0.000 1.329 241 G CA -0.632 44.684 45.100 0.361 0.000 1.100 241 G HN 0.103 nan 8.290 nan 0.000 0.470 242 I N 0.925 121.688 120.570 0.321 0.000 2.474 242 I HA 0.631 4.796 4.170 -0.007 0.000 0.294 242 I C -1.113 175.257 176.117 0.421 0.000 1.005 242 I CA -0.432 61.118 61.300 0.417 0.000 1.113 242 I CB 2.287 40.483 38.000 0.326 0.000 1.289 242 I HN 0.415 nan 8.210 nan 0.000 0.436 243 D N 4.077 124.794 120.400 0.528 0.000 3.285 243 D HA 0.281 4.917 4.640 -0.007 0.000 0.273 243 D C -1.130 175.051 176.300 -0.199 0.000 1.295 243 D CA -0.357 53.778 54.000 0.226 0.000 0.762 243 D CB 0.208 41.111 40.800 0.171 0.000 1.379 243 D HN 0.536 nan 8.370 nan 0.000 0.612 244 H N -0.930 118.260 119.070 0.200 0.000 3.016 244 H HA 0.565 5.117 4.556 -0.007 0.000 0.362 244 H C -2.527 172.855 175.328 0.090 0.000 1.233 244 H CA -1.480 54.613 56.048 0.075 0.000 1.124 244 H CB 2.008 31.798 29.762 0.047 0.000 1.850 244 H HN -0.070 nan 8.280 nan 0.000 0.549 245 P HA 0.227 nan 4.420 nan 0.000 0.292 245 P C -1.104 176.181 177.300 -0.026 0.000 1.287 245 P CA -0.245 62.905 63.100 0.083 0.000 0.800 245 P CB 0.552 32.254 31.700 0.003 0.000 0.945 246 F N 1.926 121.978 119.950 0.171 0.000 2.458 246 F HA 0.397 4.920 4.527 -0.007 0.000 0.336 246 F C 0.321 176.192 175.800 0.119 0.000 1.114 246 F CA -0.745 57.365 58.000 0.183 0.000 0.987 246 F CB 1.229 40.322 39.000 0.155 0.000 1.130 246 F HN -0.023 nan 8.300 nan 0.000 0.458 247 L N 4.948 126.314 121.223 0.238 0.000 2.265 247 L HA 0.378 4.713 4.340 -0.007 0.000 0.288 247 L C -0.281 176.678 176.870 0.147 0.000 1.058 247 L CA -0.579 54.352 54.840 0.152 0.000 0.809 247 L CB 0.559 42.676 42.059 0.097 0.000 1.179 247 L HN 0.453 nan 8.230 nan 0.000 0.429 248 L N 3.030 124.319 121.223 0.109 0.000 2.456 248 L HA 0.047 4.382 4.340 -0.007 0.000 0.272 248 L C 0.984 177.887 176.870 0.056 0.000 1.189 248 L CA -0.249 54.636 54.840 0.075 0.000 0.846 248 L CB 0.654 42.739 42.059 0.043 0.000 1.111 248 L HN 0.620 nan 8.230 nan 0.000 0.475 249 D N 0.878 121.304 120.400 0.044 0.000 2.103 249 D HA -0.065 4.571 4.640 -0.007 0.000 0.199 249 D C 0.312 176.625 176.300 0.021 0.000 0.978 249 D CA 1.487 55.506 54.000 0.033 0.000 0.829 249 D CB 0.208 41.023 40.800 0.025 0.000 0.981 249 D HN 0.518 nan 8.370 nan 0.000 0.464 250 Q N 0.265 120.073 119.800 0.013 0.000 2.327 250 Q HA 0.433 4.768 4.340 -0.007 0.000 0.270 250 Q C -0.676 175.330 176.000 0.010 0.000 1.022 250 Q CA -0.269 55.540 55.803 0.010 0.000 0.773 250 Q CB 2.665 31.407 28.738 0.006 0.000 1.251 250 Q HN 0.039 nan 8.270 nan 0.000 0.457 251 L N 1.763 122.994 121.223 0.013 0.000 2.395 251 L HA 0.834 5.169 4.340 -0.007 0.000 0.269 251 L C 0.560 177.439 176.870 0.015 0.000 1.133 251 L CA -0.310 54.538 54.840 0.013 0.000 0.812 251 L CB 0.849 42.916 42.059 0.012 0.000 1.125 251 L HN 0.847 nan 8.230 nan 0.000 0.452 252 G N 1.580 110.391 108.800 0.019 0.000 2.306 252 G HA2 0.021 3.976 3.960 -0.007 0.000 0.340 252 G HA3 0.021 3.976 3.960 -0.007 0.000 0.340 252 G C -0.413 174.519 174.900 0.054 0.000 1.630 252 G CA -0.845 44.272 45.100 0.029 0.000 0.937 252 G HN 0.420 nan 8.290 nan 0.000 0.693 253 L N 1.062 122.319 121.223 0.056 0.000 2.191 253 L HA 0.062 4.397 4.340 -0.007 0.000 0.212 253 L C 2.585 179.547 176.870 0.153 0.000 1.103 253 L CA 2.880 57.773 54.840 0.088 0.000 0.769 253 L CB -0.260 41.820 42.059 0.035 0.000 0.908 253 L HN 0.772 nan 8.230 nan 0.000 0.438 254 D N -1.277 119.190 120.400 0.112 0.000 2.194 254 D HA -0.156 4.480 4.640 -0.007 0.000 0.204 254 D C 1.118 177.583 176.300 0.275 0.000 0.964 254 D CA 0.481 54.555 54.000 0.123 0.000 0.846 254 D CB -0.391 40.441 40.800 0.053 0.000 0.962 254 D HN 0.175 nan 8.370 nan 0.000 0.490 255 K N 1.391 121.916 120.400 0.207 0.000 2.368 255 K HA -0.008 4.308 4.320 -0.007 0.000 0.282 255 K C -0.010 176.591 176.600 0.001 0.000 1.035 255 K CA -0.192 56.171 56.287 0.126 0.000 0.973 255 K CB 0.692 33.212 32.500 0.033 0.000 0.957 255 K HN 0.124 nan 8.250 nan 0.000 0.474 256 E N 4.463 124.560 120.200 -0.172 0.000 2.166 256 E HA -0.041 4.304 4.350 -0.007 0.000 0.279 256 E C 0.265 176.577 176.600 -0.481 0.000 1.095 256 E CA -0.186 55.742 56.400 -0.785 0.000 0.888 256 E CB 0.756 30.138 29.700 -0.530 0.000 1.041 256 E HN 0.495 nan 8.360 nan 0.000 0.414 257 Q N 2.397 121.881 119.800 -0.526 0.000 2.212 257 Q HA 0.145 4.481 4.340 -0.007 0.000 0.199 257 Q C 0.144 175.976 176.000 -0.281 0.000 0.950 257 Q CA 0.741 56.364 55.803 -0.300 0.000 0.863 257 Q CB 0.747 29.354 28.738 -0.220 0.000 0.944 257 Q HN 0.538 nan 8.270 nan 0.000 0.465 258 A N 0.479 123.064 122.820 -0.391 0.000 2.606 258 A HA 0.726 5.041 4.320 -0.007 0.000 0.293 258 A C -1.276 176.050 177.584 -0.429 0.000 1.082 258 A CA -0.687 51.124 52.037 -0.376 0.000 0.685 258 A CB 1.962 20.696 19.000 -0.443 0.000 1.284 258 A HN 0.073 nan 8.150 nan 0.000 0.408 259 R N 1.088 121.377 120.500 -0.352 0.000 2.510 259 R HA 0.529 4.865 4.340 -0.007 0.000 0.287 259 R C -2.446 173.717 176.300 -0.227 0.000 1.084 259 R CA -0.604 55.321 56.100 -0.292 0.000 0.934 259 R CB 1.395 31.572 30.300 -0.204 0.000 1.201 259 R HN 0.740 nan 8.270 nan 0.000 0.431 260 L N 3.307 124.396 121.223 -0.222 0.000 2.296 260 L HA 0.559 4.894 4.340 -0.007 0.000 0.286 260 L C -1.154 175.688 176.870 -0.048 0.000 1.023 260 L CA 0.247 55.039 54.840 -0.080 0.000 0.812 260 L CB 2.070 44.110 42.059 -0.032 0.000 1.223 260 L HN 0.629 nan 8.230 nan 0.000 0.421 261 T N 5.657 120.202 114.554 -0.015 0.000 2.893 261 T HA 0.654 5.000 4.350 -0.007 0.000 0.293 261 T C -1.513 173.128 174.700 -0.098 0.000 1.027 261 T CA -0.341 61.729 62.100 -0.050 0.000 0.988 261 T CB 1.595 70.432 68.868 -0.053 0.000 1.043 261 T HN 0.461 nan 8.240 nan 0.000 0.461 262 L N 4.032 125.160 121.223 -0.158 0.000 2.504 262 L HA 0.455 4.791 4.340 -0.007 0.000 0.265 262 L C -0.437 176.348 176.870 -0.143 0.000 0.975 262 L CA 0.193 54.889 54.840 -0.240 0.000 0.864 262 L CB 0.389 42.159 42.059 -0.481 0.000 1.212 262 L HN 0.712 nan 8.230 nan 0.000 0.416 263 D N 1.975 122.317 120.400 -0.098 0.000 3.798 263 D HA -0.302 4.333 4.640 -0.007 0.000 0.150 263 D C 0.309 176.578 176.300 -0.052 0.000 0.953 263 D CA 1.911 55.872 54.000 -0.066 0.000 1.089 263 D CB -0.353 40.410 40.800 -0.062 0.000 0.535 263 D HN 0.783 nan 8.370 nan 0.000 0.563 264 D N -0.136 120.238 120.400 -0.043 0.000 2.339 264 D HA 0.177 4.813 4.640 -0.007 0.000 0.217 264 D C 0.028 176.314 176.300 -0.023 0.000 1.050 264 D CA 0.303 54.286 54.000 -0.029 0.000 0.856 264 D CB -0.052 40.737 40.800 -0.020 0.000 0.922 264 D HN 0.134 nan 8.370 nan 0.000 0.518 265 T N 0.429 114.958 114.554 -0.041 0.000 2.758 265 T HA 0.554 4.900 4.350 -0.007 0.000 0.285 265 T C -0.342 174.333 174.700 -0.040 0.000 0.981 265 T CA -0.754 61.322 62.100 -0.041 0.000 0.965 265 T CB 1.331 70.159 68.868 -0.067 0.000 0.927 265 T HN 0.185 nan 8.240 nan 0.000 0.448 266 S N 3.355 119.055 115.700 -0.000 0.000 2.549 266 S HA 0.766 5.232 4.470 -0.007 0.000 0.280 266 S C -1.202 173.431 174.600 0.055 0.000 1.109 266 S CA -0.974 57.227 58.200 0.002 0.000 0.905 266 S CB 1.204 64.395 63.200 -0.015 0.000 1.081 266 S HN 0.416 nan 8.310 nan 0.000 0.477 267 I N 2.715 123.267 120.570 -0.030 0.000 2.406 267 I HA 0.449 4.615 4.170 -0.007 0.000 0.290 267 I C -0.101 175.974 176.117 -0.070 0.000 0.999 267 I CA -0.512 60.768 61.300 -0.033 0.000 1.124 267 I CB 1.322 39.153 38.000 -0.282 0.000 1.289 267 I HN 0.729 nan 8.210 nan 0.000 0.441 268 S N 5.085 120.839 115.700 0.090 0.000 2.489 268 S HA 0.703 5.169 4.470 -0.007 0.000 0.291 268 S C -0.100 174.449 174.600 -0.084 0.000 1.151 268 S CA -0.642 57.539 58.200 -0.032 0.000 1.082 268 S CB 2.388 65.686 63.200 0.164 0.000 1.019 268 S HN 0.330 nan 8.310 nan 0.000 0.492 269 V N 3.650 123.314 119.914 -0.417 0.000 2.495 269 V HA 0.588 4.704 4.120 -0.007 0.000 0.298 269 V C -1.135 174.587 176.094 -0.620 0.000 1.031 269 V CA -0.541 61.500 62.300 -0.431 0.000 0.871 269 V CB 0.892 32.407 31.823 -0.514 0.000 0.988 269 V HN 0.780 nan 8.190 nan 0.000 0.432 270 F N 2.013 121.812 119.950 -0.252 0.000 2.563 270 F HA 0.827 5.349 4.527 -0.008 0.000 0.316 270 F C 0.314 176.004 175.800 -0.183 0.000 1.076 270 F CA -0.446 57.454 58.000 -0.166 0.000 0.921 270 F CB 2.471 41.404 39.000 -0.110 0.000 1.209 270 F HN 0.493 nan 8.300 nan 0.000 0.462 271 T N -0.368 114.216 114.554 0.050 0.000 2.749 271 T HA 0.281 4.627 4.350 -0.007 0.000 0.310 271 T C -1.065 173.649 174.700 0.023 0.000 1.496 271 T CA -0.644 61.460 62.100 0.007 0.000 1.006 271 T CB 1.300 70.144 68.868 -0.041 0.000 1.457 271 T HN 0.680 nan 8.240 nan 0.000 0.497 272 D N 0.837 121.246 120.400 0.016 0.000 2.402 272 D HA 0.180 4.816 4.640 -0.007 0.000 0.216 272 D C 0.342 176.639 176.300 -0.005 0.000 1.128 272 D CA -0.147 53.859 54.000 0.009 0.000 0.833 272 D CB 0.307 41.111 40.800 0.006 0.000 0.971 272 D HN 0.264 nan 8.370 nan 0.000 0.503 273 Q N 0.829 120.626 119.800 -0.005 0.000 2.256 273 Q HA 0.269 4.605 4.340 -0.007 0.000 0.232 273 Q C -1.685 174.319 176.000 0.007 0.000 0.965 273 Q CA -1.644 54.156 55.803 -0.006 0.000 0.908 273 Q CB 1.312 30.044 28.738 -0.009 0.000 1.209 273 Q HN 0.042 nan 8.270 nan 0.000 0.489 274 P HA 0.023 nan 4.420 nan 0.000 0.251 274 P C -0.003 177.323 177.300 0.043 0.000 1.223 274 P CA 0.540 63.656 63.100 0.025 0.000 0.796 274 P CB 0.688 32.402 31.700 0.024 0.000 1.068 275 S N -0.619 115.109 115.700 0.047 0.000 2.607 275 S HA 0.645 5.110 4.470 -0.007 0.000 0.273 275 S C -1.520 173.137 174.600 0.094 0.000 1.148 275 S CA -0.804 57.445 58.200 0.081 0.000 0.833 275 S CB 1.257 64.502 63.200 0.074 0.000 1.130 275 S HN -0.142 nan 8.310 nan 0.000 0.470 276 I N 2.314 122.978 120.570 0.156 0.000 2.478 276 I HA 0.402 4.568 4.170 -0.007 0.000 0.287 276 I C -1.019 175.240 176.117 0.236 0.000 1.042 276 I CA -1.017 60.388 61.300 0.175 0.000 1.067 276 I CB 2.183 40.295 38.000 0.188 0.000 1.233 276 I HN 0.451 nan 8.210 nan 0.000 0.431 277 V N 7.282 127.292 119.914 0.159 0.000 2.406 277 V HA 0.410 4.526 4.120 -0.007 0.000 0.272 277 V C 0.153 176.318 176.094 0.119 0.000 1.043 277 V CA -0.222 62.167 62.300 0.148 0.000 0.915 277 V CB 1.495 33.337 31.823 0.031 0.000 0.988 277 V HN 0.451 nan 8.190 nan 0.000 0.466 278 I N 5.837 126.528 120.570 0.202 0.000 2.389 278 I HA 0.450 4.615 4.170 -0.007 0.000 0.288 278 I C -0.985 175.221 176.117 0.147 0.000 0.999 278 I CA -0.416 60.913 61.300 0.048 0.000 1.129 278 I CB 1.638 39.627 38.000 -0.018 0.000 1.288 278 I HN 0.544 nan 8.210 nan 0.000 0.444 279 F N 5.483 125.353 119.950 -0.133 0.000 2.518 279 F HA 0.383 4.907 4.527 -0.007 0.000 0.323 279 F C 0.553 176.320 175.800 -0.055 0.000 1.129 279 F CA -0.768 57.189 58.000 -0.071 0.000 0.920 279 F CB 1.785 40.729 39.000 -0.093 0.000 1.160 279 F HN 0.424 nan 8.300 nan 0.000 0.440 280 T N 3.248 117.459 114.554 -0.572 0.000 3.268 280 T HA 0.497 4.843 4.350 -0.007 0.000 0.244 280 T C 0.666 174.908 174.700 -0.763 0.000 0.915 280 T CA -0.014 61.785 62.100 -0.501 0.000 0.935 280 T CB -0.528 68.234 68.868 -0.177 0.000 1.110 280 T HN 1.642 nan 8.240 nan 0.000 0.573 281 A N 1.728 123.715 122.820 -1.389 0.000 2.415 281 A HA -0.175 4.140 4.320 -0.007 0.000 0.292 281 A C 0.644 177.607 177.584 -1.035 0.000 1.452 281 A CA 0.236 51.570 52.037 -1.172 0.000 0.750 281 A CB -2.264 16.530 19.000 -0.344 0.000 1.099 281 A HN 0.695 nan 8.150 nan 0.000 0.391 282 N N 0.323 118.384 118.700 -1.066 0.000 3.243 282 N HA 0.278 5.014 4.740 -0.007 0.000 0.310 282 N C 0.261 175.652 175.510 -0.199 0.000 1.313 282 N CA 0.170 52.893 53.050 -0.544 0.000 1.204 282 N CB -0.517 37.918 38.487 -0.088 0.000 1.483 282 N HN 0.668 nan 8.380 nan 0.000 0.553 283 F N -0.019 120.005 119.950 0.124 0.000 2.811 283 F HA 0.146 4.668 4.527 -0.008 0.000 0.301 283 F C 2.052 177.964 175.800 0.186 0.000 1.151 283 F CA -0.076 58.037 58.000 0.188 0.000 1.412 283 F CB -0.078 38.998 39.000 0.127 0.000 1.113 283 F HN 0.268 nan 8.300 nan 0.000 0.579 284 G N 1.044 110.119 108.800 0.458 0.000 2.591 284 G HA2 -0.402 3.553 3.960 -0.007 0.000 0.298 284 G HA3 -0.402 3.553 3.960 -0.007 0.000 0.298 284 G C 0.474 175.430 174.900 0.094 0.000 1.195 284 G CA 0.703 45.858 45.100 0.091 0.000 0.989 284 G HN 0.271 nan 8.290 nan 0.000 0.551 285 D N 0.761 121.192 120.400 0.051 0.000 2.339 285 D HA 0.248 4.884 4.640 -0.007 0.000 0.217 285 D C 2.374 178.707 176.300 0.056 0.000 1.050 285 D CA 0.219 54.242 54.000 0.038 0.000 0.856 285 D CB 0.055 40.861 40.800 0.010 0.000 0.922 285 D HN 0.367 nan 8.370 nan 0.000 0.518 286 L N 0.596 121.877 121.223 0.096 0.000 2.010 286 L HA -0.243 4.093 4.340 -0.007 0.000 0.219 286 L C 1.371 178.255 176.870 0.024 0.000 1.077 286 L CA 1.994 56.872 54.840 0.062 0.000 0.773 286 L CB -0.543 41.563 42.059 0.078 0.000 0.892 286 L HN 0.361 nan 8.230 nan 0.000 0.436 287 G N -0.216 108.609 108.800 0.041 0.000 2.221 287 G HA2 -0.264 3.691 3.960 -0.007 0.000 0.265 287 G HA3 -0.264 3.691 3.960 -0.007 0.000 0.265 287 G C 0.291 175.196 174.900 0.009 0.000 1.041 287 G CA 0.511 45.628 45.100 0.028 0.000 0.807 287 G HN 0.415 nan 8.290 nan 0.000 0.502 288 T N 0.381 114.930 114.554 -0.009 0.000 2.946 288 T HA 0.299 4.644 4.350 -0.007 0.000 0.312 288 T C 0.992 175.715 174.700 0.039 0.000 1.066 288 T CA 0.325 62.405 62.100 -0.033 0.000 1.138 288 T CB 0.773 69.617 68.868 -0.040 0.000 1.014 288 T HN 0.358 nan 8.240 nan 0.000 0.544 289 L N 3.653 124.832 121.223 -0.074 0.000 2.275 289 L HA 0.387 4.722 4.340 -0.007 0.000 0.288 289 L C -0.831 175.957 176.870 -0.136 0.000 1.046 289 L CA -0.662 54.157 54.840 -0.035 0.000 0.805 289 L CB 0.494 42.504 42.059 -0.081 0.000 1.193 289 L HN 0.649 nan 8.230 nan 0.000 0.426 290 Y N 2.942 123.205 120.300 -0.062 0.000 2.388 290 Y HA 0.324 4.869 4.550 -0.008 0.000 0.328 290 Y C 0.138 175.900 175.900 -0.229 0.000 0.963 290 Y CA -0.806 57.141 58.100 -0.254 0.000 1.240 290 Y CB 0.496 38.732 38.460 -0.373 0.000 1.118 290 Y HN 0.520 nan 8.280 nan 0.000 0.484 291 H N 2.868 122.015 119.070 0.128 0.000 2.839 291 H HA -0.206 4.346 4.556 -0.007 0.000 0.298 291 H C 0.570 175.942 175.328 0.073 0.000 1.224 291 H CA 0.878 56.979 56.048 0.089 0.000 1.144 291 H CB -1.527 28.295 29.762 0.101 0.000 1.372 291 H HN 1.020 nan 8.280 nan 0.000 0.408 292 E N -2.350 117.912 120.200 0.102 0.000 4.071 292 E HA -0.191 4.154 4.350 -0.007 0.000 0.355 292 E C -0.053 176.591 176.600 0.074 0.000 0.653 292 E CA 1.155 57.595 56.400 0.068 0.000 1.298 292 E CB -0.530 29.210 29.700 0.067 0.000 1.712 292 E HN 0.487 nan 8.360 nan 0.000 0.416 293 K N 1.875 122.342 120.400 0.111 0.000 2.227 293 K HA 0.301 4.616 4.320 -0.007 0.000 0.280 293 K C 0.099 176.760 176.600 0.102 0.000 1.041 293 K CA -0.339 56.010 56.287 0.103 0.000 0.905 293 K CB 1.566 34.139 32.500 0.121 0.000 1.068 293 K HN -0.013 nan 8.250 nan 0.000 0.470 294 K N 3.127 123.570 120.400 0.070 0.000 2.383 294 K HA -0.038 4.278 4.320 -0.007 0.000 0.286 294 K C 0.022 176.666 176.600 0.073 0.000 1.051 294 K CA -0.039 56.287 56.287 0.064 0.000 0.974 294 K CB 0.562 33.085 32.500 0.038 0.000 0.968 294 K HN 0.427 nan 8.250 nan 0.000 0.475 295 Q N 3.295 123.155 119.800 0.101 0.000 2.337 295 Q HA 0.109 4.445 4.340 -0.007 0.000 0.270 295 Q C -0.440 175.594 176.000 0.057 0.000 1.002 295 Q CA -0.550 55.291 55.803 0.064 0.000 0.888 295 Q CB 0.841 29.628 28.738 0.081 0.000 1.222 295 Q HN 0.529 nan 8.270 nan 0.000 0.400 296 V N 1.327 121.261 119.914 0.034 0.000 2.834 296 V HA 0.335 4.451 4.120 -0.007 0.000 0.313 296 V C -0.313 175.805 176.094 0.040 0.000 1.060 296 V CA -0.935 61.392 62.300 0.044 0.000 0.989 296 V CB 1.336 33.175 31.823 0.027 0.000 1.041 296 V HN 0.938 nan 8.190 nan 0.000 0.459 297 H N 2.507 121.525 119.070 -0.087 0.000 3.125 297 H HA 0.145 4.697 4.556 -0.008 0.000 0.310 297 H C 0.721 175.871 175.328 -0.297 0.000 0.980 297 H CA 1.887 57.796 56.048 -0.232 0.000 1.422 297 H CB -0.616 28.935 29.762 -0.351 0.000 1.432 297 H HN 1.030 nan 8.280 nan 0.000 0.577 298 H N 0.594 119.252 119.070 -0.688 0.000 3.109 298 H HA -0.151 4.400 4.556 -0.008 0.000 0.245 298 H C 1.241 176.402 175.328 -0.279 0.000 1.187 298 H CA 0.164 55.858 56.048 -0.590 0.000 1.136 298 H CB -1.303 27.983 29.762 -0.793 0.000 1.243 298 H HN 0.824 nan 8.280 nan 0.000 0.328 299 G N 0.755 109.499 108.800 -0.095 0.000 3.374 299 G HA2 0.465 4.420 3.960 -0.007 0.000 0.252 299 G HA3 0.465 4.420 3.960 -0.007 0.000 0.252 299 G C 0.632 175.453 174.900 -0.132 0.000 1.326 299 G CA 0.589 45.639 45.100 -0.083 0.000 1.133 299 G HN 0.642 nan 8.290 nan 0.000 0.528 300 G N -0.782 107.951 108.800 -0.112 0.000 2.338 300 G HA2 0.452 4.408 3.960 -0.007 0.000 0.295 300 G HA3 0.452 4.408 3.960 -0.007 0.000 0.295 300 G C -1.920 172.989 174.900 0.015 0.000 1.461 300 G CA -0.690 44.389 45.100 -0.035 0.000 0.817 300 G HN 0.576 nan 8.290 nan 0.000 0.556 301 I N 0.652 121.282 120.570 0.100 0.000 2.722 301 I HA 0.665 4.831 4.170 -0.007 0.000 0.292 301 I C -0.022 175.991 176.117 -0.173 0.000 1.267 301 I CA -0.543 60.694 61.300 -0.105 0.000 1.036 301 I CB 2.336 40.182 38.000 -0.257 0.000 1.281 301 I HN 0.939 nan 8.210 nan 0.000 0.423 302 T N 2.687 117.028 114.554 -0.356 0.000 2.952 302 T HA 0.625 4.971 4.350 -0.007 0.000 0.286 302 T C -0.711 173.648 174.700 -0.569 0.000 1.024 302 T CA -0.411 61.468 62.100 -0.368 0.000 1.029 302 T CB 1.436 70.044 68.868 -0.434 0.000 1.094 302 T HN 0.350 nan 8.240 nan 0.000 0.515 303 F N 0.394 120.434 119.950 0.150 0.000 2.660 303 F HA 0.337 4.860 4.527 -0.007 0.000 0.352 303 F C 0.189 176.090 175.800 0.169 0.000 1.257 303 F CA -0.856 57.256 58.000 0.187 0.000 1.200 303 F CB 1.038 40.245 39.000 0.344 0.000 1.473 303 F HN 0.591 nan 8.300 nan 0.000 0.561 304 E N 1.863 122.145 120.200 0.137 0.000 1.996 304 E HA 0.230 4.576 4.350 -0.007 0.000 0.280 304 E C -0.670 175.982 176.600 0.086 0.000 1.092 304 E CA -0.397 56.042 56.400 0.065 0.000 0.862 304 E CB 0.575 30.217 29.700 -0.097 0.000 1.066 304 E HN 0.390 nan 8.360 nan 0.000 0.396 305 C N 4.277 123.640 119.300 0.105 0.000 2.499 305 C HA 0.277 4.733 4.460 -0.007 0.000 0.386 305 C C 0.363 175.349 174.990 -0.007 0.000 1.293 305 C CA -0.253 58.796 59.018 0.051 0.000 1.884 305 C CB -1.211 26.545 27.740 0.027 0.000 2.509 305 C HN 0.839 nan 8.230 nan 0.000 0.566 306 Q N 1.422 121.217 119.800 -0.009 0.000 2.975 306 Q HA 0.488 4.824 4.340 -0.007 0.000 0.324 306 Q C -1.883 174.112 176.000 -0.009 0.000 0.830 306 Q CA -0.856 54.924 55.803 -0.037 0.000 0.818 306 Q CB 0.690 29.387 28.738 -0.068 0.000 1.440 306 Q HN 0.263 nan 8.270 nan 0.000 0.475 307 V N 1.792 121.700 119.914 -0.009 0.000 2.583 307 V HA 0.243 4.359 4.120 -0.007 0.000 0.287 307 V C 0.360 176.451 176.094 -0.005 0.000 1.051 307 V CA 0.096 62.399 62.300 0.005 0.000 1.010 307 V CB 1.383 33.216 31.823 0.017 0.000 0.988 307 V HN 0.723 nan 8.190 nan 0.000 0.478 308 S N 6.789 122.490 115.700 0.003 0.000 2.558 308 S HA 0.128 4.594 4.470 -0.007 0.000 0.293 308 S C -2.050 172.536 174.600 -0.022 0.000 1.292 308 S CA -0.767 57.429 58.200 -0.006 0.000 1.063 308 S CB 0.459 63.657 63.200 -0.004 0.000 0.831 308 S HN 0.620 nan 8.310 nan 0.000 0.499 309 P HA 0.318 nan 4.420 nan 0.000 0.272 309 P C 0.809 178.084 177.300 -0.043 0.000 1.240 309 P CA 0.472 63.546 63.100 -0.044 0.000 0.791 309 P CB 0.253 31.916 31.700 -0.061 0.000 0.978 310 G N 0.375 109.152 108.800 -0.037 0.000 2.176 310 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.232 310 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.232 310 G C 1.073 175.958 174.900 -0.025 0.000 0.986 310 G CA 0.467 45.544 45.100 -0.038 0.000 0.643 310 G HN 0.625 nan 8.290 nan 0.000 0.522 311 S N 0.034 115.724 115.700 -0.016 0.000 2.500 311 S HA 0.009 4.475 4.470 -0.007 0.000 0.239 311 S C 1.675 176.274 174.600 -0.002 0.000 0.989 311 S CA 1.778 59.974 58.200 -0.006 0.000 0.951 311 S CB -0.054 63.148 63.200 0.003 0.000 0.759 311 S HN 0.482 nan 8.310 nan 0.000 0.523 312 E N 1.119 121.316 120.200 -0.004 0.000 2.204 312 E HA -0.022 4.323 4.350 -0.007 0.000 0.194 312 E C 2.007 178.605 176.600 -0.004 0.000 0.989 312 E CA 1.080 57.480 56.400 0.000 0.000 0.824 312 E CB -0.172 29.528 29.700 -0.001 0.000 0.756 312 E HN 0.568 nan 8.360 nan 0.000 0.477 313 Q N -0.820 118.974 119.800 -0.011 0.000 2.402 313 Q HA 0.313 4.649 4.340 -0.007 0.000 0.231 313 Q C 0.008 175.999 176.000 -0.014 0.000 0.888 313 Q CA 0.435 56.230 55.803 -0.014 0.000 0.938 313 Q CB 1.044 29.770 28.738 -0.021 0.000 1.086 313 Q HN 0.174 nan 8.270 nan 0.000 0.543 314 I N 1.479 122.040 120.570 -0.016 0.000 2.698 314 I HA 0.226 4.392 4.170 -0.007 0.000 0.276 314 I C -1.992 174.121 176.117 -0.008 0.000 1.166 314 I CA -1.772 59.520 61.300 -0.015 0.000 1.101 314 I CB 1.725 39.711 38.000 -0.024 0.000 1.305 314 I HN -0.107 nan 8.210 nan 0.000 0.526 315 P HA -0.165 nan 4.420 nan 0.000 0.218 315 P C 1.033 178.336 177.300 0.006 0.000 1.146 315 P CA 1.373 64.476 63.100 0.004 0.000 0.813 315 P CB 0.316 32.020 31.700 0.006 0.000 0.778 316 E N -0.215 119.987 120.200 0.003 0.000 2.209 316 E HA -0.125 4.220 4.350 -0.007 0.000 0.196 316 E C 1.989 178.593 176.600 0.007 0.000 0.993 316 E CA 0.736 57.139 56.400 0.005 0.000 0.819 316 E CB -0.944 28.758 29.700 0.004 0.000 0.745 316 E HN 0.268 nan 8.360 nan 0.000 0.477 317 L N -0.416 120.809 121.223 0.003 0.000 2.191 317 L HA -0.038 4.298 4.340 -0.007 0.000 0.212 317 L C 1.234 178.110 176.870 0.011 0.000 1.103 317 L CA 0.866 55.708 54.840 0.004 0.000 0.769 317 L CB -0.551 41.505 42.059 -0.004 0.000 0.908 317 L HN 0.322 nan 8.230 nan 0.000 0.438 318 G N -0.761 108.047 108.800 0.013 0.000 2.302 318 G HA2 0.025 3.980 3.960 -0.007 0.000 0.276 318 G HA3 0.025 3.980 3.960 -0.007 0.000 0.276 318 G C -2.086 172.828 174.900 0.023 0.000 1.316 318 G CA -0.360 44.752 45.100 0.019 0.000 0.988 318 G HN 0.027 nan 8.290 nan 0.000 0.479 319 D N -0.701 119.719 120.400 0.033 0.000 2.890 319 D HA 0.466 5.101 4.640 -0.007 0.000 0.233 319 D C 0.949 177.283 176.300 0.058 0.000 1.306 319 D CA -0.257 53.767 54.000 0.040 0.000 0.929 319 D CB 1.061 41.884 40.800 0.038 0.000 1.512 319 D HN 1.027 nan 8.370 nan 0.000 0.568 320 I N 1.314 121.919 120.570 0.058 0.000 3.806 320 I HA 0.265 4.430 4.170 -0.007 0.000 0.321 320 I C 0.472 176.650 176.117 0.102 0.000 1.315 320 I CA -0.515 60.834 61.300 0.082 0.000 1.148 320 I CB -0.161 37.871 38.000 0.055 0.000 1.028 320 I HN 0.212 nan 8.210 nan 0.000 0.415 321 S N 1.820 117.571 115.700 0.085 0.000 2.603 321 S HA 0.502 4.967 4.470 -0.007 0.000 0.268 321 S C -0.588 174.076 174.600 0.106 0.000 1.317 321 S CA -0.585 57.664 58.200 0.081 0.000 1.012 321 S CB 1.854 65.086 63.200 0.053 0.000 0.926 321 S HN 0.404 nan 8.310 nan 0.000 0.539 322 L N 2.221 123.497 121.223 0.088 0.000 2.446 322 L HA 0.533 4.868 4.340 -0.007 0.000 0.268 322 L C -0.842 176.049 176.870 0.035 0.000 0.975 322 L CA -0.410 54.479 54.840 0.082 0.000 0.848 322 L CB 1.496 43.603 42.059 0.079 0.000 1.225 322 L HN 0.657 nan 8.230 nan 0.000 0.410 323 K N 3.419 123.840 120.400 0.034 0.000 2.237 323 K HA 0.537 4.853 4.320 -0.007 0.000 0.270 323 K C 0.066 176.669 176.600 0.005 0.000 1.015 323 K CA -0.156 56.142 56.287 0.018 0.000 0.949 323 K CB 1.203 33.717 32.500 0.023 0.000 0.976 323 K HN 0.763 nan 8.250 nan 0.000 0.472 324 A N 0.939 123.759 122.820 -0.001 0.000 2.580 324 A HA 0.302 4.618 4.320 -0.007 0.000 0.244 324 A C 1.317 178.898 177.584 -0.005 0.000 1.045 324 A CA 1.139 53.171 52.037 -0.009 0.000 0.761 324 A CB -0.859 18.137 19.000 -0.006 0.000 0.962 324 A HN 0.934 nan 8.150 nan 0.000 0.512 325 G N 1.486 110.279 108.800 -0.012 0.000 2.179 325 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.260 325 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.260 325 G C 0.079 174.979 174.900 0.001 0.000 0.977 325 G CA 0.489 45.585 45.100 -0.007 0.000 0.641 325 G HN 0.869 nan 8.290 nan 0.000 0.533 326 E N 0.406 120.610 120.200 0.006 0.000 2.301 326 E HA 0.362 4.708 4.350 -0.007 0.000 0.275 326 E C 0.129 176.745 176.600 0.028 0.000 1.030 326 E CA -0.485 55.928 56.400 0.021 0.000 0.852 326 E CB 1.369 31.090 29.700 0.035 0.000 1.060 326 E HN 0.333 nan 8.360 nan 0.000 0.401 327 K N 3.358 123.780 120.400 0.037 0.000 2.262 327 K HA 0.090 4.405 4.320 -0.007 0.000 0.282 327 K C -1.108 175.549 176.600 0.095 0.000 1.066 327 K CA -0.374 55.944 56.287 0.053 0.000 0.901 327 K CB 0.390 32.916 32.500 0.043 0.000 1.089 327 K HN 0.443 nan 8.250 nan 0.000 0.476 328 Y N 3.641 123.930 120.300 -0.017 0.000 2.309 328 Y HA 0.174 4.719 4.550 -0.007 0.000 0.327 328 Y C -0.641 175.283 175.900 0.041 0.000 1.172 328 Y CA 0.155 58.271 58.100 0.027 0.000 1.280 328 Y CB 0.920 39.409 38.460 0.048 0.000 1.234 328 Y HN 0.576 nan 8.280 nan 0.000 0.512 329 Q N 4.126 123.685 119.800 -0.403 0.000 2.345 329 Q HA 0.799 5.134 4.340 -0.007 0.000 0.275 329 Q C -1.742 173.990 176.000 -0.446 0.000 1.063 329 Q CA -1.276 54.375 55.803 -0.253 0.000 0.819 329 Q CB 2.447 31.171 28.738 -0.023 0.000 1.356 329 Q HN 0.831 nan 8.270 nan 0.000 0.418 330 A N 1.095 123.810 122.820 -0.175 0.000 2.574 330 A HA 0.861 5.176 4.320 -0.007 0.000 0.297 330 A C -1.213 176.509 177.584 0.230 0.000 1.062 330 A CA -0.499 51.519 52.037 -0.031 0.000 0.686 330 A CB 2.229 21.177 19.000 -0.087 0.000 1.285 330 A HN 0.492 nan 8.150 nan 0.000 0.403 331 T N 1.456 116.129 114.554 0.199 0.000 2.971 331 T HA 0.707 5.052 4.350 -0.007 0.000 0.304 331 T C -0.830 173.935 174.700 0.108 0.000 1.038 331 T CA -0.263 61.970 62.100 0.223 0.000 1.007 331 T CB 1.791 70.765 68.868 0.176 0.000 1.055 331 T HN 0.689 nan 8.240 nan 0.000 0.451 332 T N 3.171 117.764 114.554 0.064 0.000 2.886 332 T HA 0.692 5.037 4.350 -0.007 0.000 0.292 332 T C -0.740 173.822 174.700 -0.230 0.000 1.012 332 T CA -0.507 61.539 62.100 -0.090 0.000 0.982 332 T CB 0.876 69.699 68.868 -0.075 0.000 1.018 332 T HN 0.449 nan 8.240 nan 0.000 0.451 333 I N 2.723 123.127 120.570 -0.277 0.000 2.533 333 I HA 0.427 4.593 4.170 -0.007 0.000 0.290 333 I C -1.368 174.599 176.117 -0.250 0.000 1.056 333 I CA -0.961 60.209 61.300 -0.218 0.000 1.057 333 I CB 1.899 39.875 38.000 -0.041 0.000 1.240 333 I HN 0.611 nan 8.210 nan 0.000 0.423 334 Y N 4.026 124.362 120.300 0.060 0.000 2.334 334 Y HA 0.463 5.009 4.550 -0.008 0.000 0.336 334 Y C 0.363 176.574 175.900 0.518 0.000 0.960 334 Y CA -0.496 57.786 58.100 0.304 0.000 1.164 334 Y CB 2.020 40.770 38.460 0.483 0.000 1.155 334 Y HN 0.466 nan 8.280 nan 0.000 0.478 335 S N 4.689 120.736 115.700 0.578 0.000 2.473 335 S HA 0.608 5.073 4.470 -0.007 0.000 0.307 335 S C -1.389 173.391 174.600 0.300 0.000 1.094 335 S CA -0.700 57.773 58.200 0.456 0.000 1.070 335 S CB 0.731 64.137 63.200 0.343 0.000 1.019 335 S HN 0.619 nan 8.310 nan 0.000 0.480 336 L N 6.271 127.603 121.223 0.183 0.000 2.289 336 L HA 0.646 4.981 4.340 -0.007 0.000 0.285 336 L C -0.823 175.840 176.870 -0.346 0.000 1.049 336 L CA 0.139 54.956 54.840 -0.039 0.000 0.804 336 L CB 0.807 42.821 42.059 -0.076 0.000 1.195 336 L HN 0.791 nan 8.230 nan 0.000 0.428 337 H N 2.599 121.694 119.070 0.041 0.000 2.851 337 H HA 0.468 5.019 4.556 -0.008 0.000 0.372 337 H C -1.006 174.318 175.328 -0.008 0.000 1.158 337 H CA -0.948 55.117 56.048 0.028 0.000 1.159 337 H CB 2.011 31.792 29.762 0.031 0.000 1.757 337 H HN 0.492 nan 8.280 nan 0.000 0.546 338 T N 2.538 117.166 114.554 0.124 0.000 2.847 338 T HA 0.153 4.498 4.350 -0.007 0.000 0.291 338 T C 0.153 174.881 174.700 0.046 0.000 0.998 338 T CA -0.983 61.149 62.100 0.053 0.000 0.967 338 T CB 1.290 70.169 68.868 0.019 0.000 0.954 338 T HN 0.537 nan 8.240 nan 0.000 0.441 339 K N 3.657 124.072 120.400 0.025 0.000 2.414 339 K HA 0.392 4.708 4.320 -0.007 0.000 0.272 339 K C -0.808 175.797 176.600 0.009 0.000 0.993 339 K CA -0.298 55.996 56.287 0.013 0.000 0.964 339 K CB 0.416 32.914 32.500 -0.004 0.000 0.925 339 K HN 0.191 nan 8.250 nan 0.000 0.487 340 L N 0.000 121.228 121.223 0.009 0.000 2.949 340 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 340 L CA 0.000 54.843 54.840 0.006 0.000 0.813 340 L CB 0.000 42.065 42.059 0.010 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502