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 2vts_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.152 55.300 -0.247 0.000 0.988 1 M CB 0.000 32.358 32.600 -0.404 0.000 1.302 2 E N 1.483 121.661 120.200 -0.037 0.000 2.233 2 E HA -0.142 4.206 4.350 -0.002 0.000 0.199 2 E C 0.900 177.460 176.600 -0.068 0.000 1.004 2 E CA 1.791 58.167 56.400 -0.039 0.000 0.819 2 E CB -0.144 29.532 29.700 -0.040 0.000 0.738 2 E HN 0.535 nan 8.360 nan 0.000 0.478 3 N N -0.471 118.175 118.700 -0.091 0.000 2.461 3 N HA -0.006 4.733 4.740 -0.002 0.000 0.188 3 N C -0.600 174.565 175.510 -0.576 0.000 1.134 3 N CA 0.458 53.314 53.050 -0.324 0.000 0.878 3 N CB 0.272 38.508 38.487 -0.419 0.000 0.972 3 N HN 0.109 nan 8.380 nan 0.000 0.456 4 F N 0.821 120.707 119.950 -0.107 0.000 2.539 4 F HA 0.251 4.777 4.527 -0.002 0.000 0.318 4 F C -0.022 175.717 175.800 -0.100 0.000 1.135 4 F CA -1.223 56.719 58.000 -0.098 0.000 0.915 4 F CB 1.446 40.380 39.000 -0.111 0.000 1.176 4 F HN -0.153 nan 8.300 nan 0.000 0.440 5 Q N 2.840 122.678 119.800 0.063 0.000 2.303 5 Q HA 0.444 4.783 4.340 -0.002 0.000 0.257 5 Q C -0.928 175.087 176.000 0.024 0.000 0.941 5 Q CA -0.979 54.834 55.803 0.017 0.000 0.931 5 Q CB 1.429 30.159 28.738 -0.014 0.000 1.215 5 Q HN 0.507 nan 8.270 nan 0.000 0.437 6 K N 1.566 121.950 120.400 -0.026 0.000 2.485 6 K HA -0.014 4.305 4.320 -0.002 0.000 0.277 6 K C 0.830 177.431 176.600 0.002 0.000 0.990 6 K CA 0.327 56.591 56.287 -0.039 0.000 0.994 6 K CB 0.982 33.369 32.500 -0.188 0.000 0.906 6 K HN 0.694 nan 8.250 nan 0.000 0.488 7 V N -0.692 119.242 119.914 0.034 0.000 3.013 7 V HA 0.118 4.237 4.120 -0.002 0.000 0.238 7 V C 0.082 176.212 176.094 0.060 0.000 1.161 7 V CA 0.511 62.824 62.300 0.021 0.000 1.170 7 V CB -0.239 31.572 31.823 -0.020 0.000 0.917 7 V HN 0.954 nan 8.190 nan 0.000 0.478 8 E N 0.308 120.581 120.200 0.121 0.000 2.388 8 E HA 0.357 4.706 4.350 -0.002 0.000 0.281 8 E C -1.151 175.606 176.600 0.261 0.000 1.046 8 E CA -0.949 55.547 56.400 0.160 0.000 0.825 8 E CB 1.455 31.211 29.700 0.094 0.000 1.243 8 E HN 0.199 nan 8.360 nan 0.000 0.438 9 K N 2.702 123.233 120.400 0.218 0.000 2.383 9 K HA 0.169 4.488 4.320 -0.002 0.000 0.286 9 K C 0.677 177.243 176.600 -0.056 0.000 1.051 9 K CA -0.076 56.178 56.287 -0.054 0.000 0.974 9 K CB 0.305 32.755 32.500 -0.084 0.000 0.968 9 K HN 0.667 nan 8.250 nan 0.000 0.475 10 I N 1.042 121.555 120.570 -0.094 0.000 3.941 10 I HA 0.430 4.599 4.170 -0.002 0.000 0.335 10 I C 0.238 176.323 176.117 -0.054 0.000 1.402 10 I CA -0.292 61.003 61.300 -0.009 0.000 1.112 10 I CB 0.275 38.340 38.000 0.109 0.000 1.043 10 I HN 0.676 nan 8.210 nan 0.000 0.395 11 G N 1.237 109.966 108.800 -0.117 0.000 2.329 11 G HA2 0.063 4.022 3.960 -0.002 0.000 0.308 11 G HA3 0.063 4.022 3.960 -0.002 0.000 0.308 11 G C -1.587 173.233 174.900 -0.134 0.000 1.587 11 G CA -0.854 44.184 45.100 -0.104 0.000 0.978 11 G HN 0.146 nan 8.290 nan 0.000 0.685 12 E N -0.078 120.062 120.200 -0.100 0.000 2.301 12 E HA 0.583 4.932 4.350 -0.002 0.000 0.275 12 E C 0.622 177.174 176.600 -0.081 0.000 1.030 12 E CA -0.044 56.303 56.400 -0.089 0.000 0.852 12 E CB 2.138 31.799 29.700 -0.065 0.000 1.060 12 E HN 0.824 nan 8.360 nan 0.000 0.401 13 G N 0.628 109.383 108.800 -0.074 0.000 2.820 13 G HA2 0.258 4.217 3.960 -0.002 0.000 0.291 13 G HA3 0.258 4.217 3.960 -0.002 0.000 0.291 13 G C 0.712 175.540 174.900 -0.119 0.000 1.323 13 G CA -0.344 44.711 45.100 -0.075 0.000 1.055 13 G HN 0.344 nan 8.290 nan 0.000 0.520 14 T N -0.384 114.057 114.554 -0.189 0.000 2.674 14 T HA -0.133 4.216 4.350 -0.002 0.000 0.265 14 T C 1.788 176.234 174.700 -0.424 0.000 1.039 14 T CA 1.831 63.703 62.100 -0.379 0.000 1.150 14 T CB -0.344 68.153 68.868 -0.618 0.000 0.864 14 T HN 0.424 nan 8.240 nan 0.000 0.427 15 Y N 0.914 121.130 120.300 -0.140 0.000 2.500 15 Y HA 0.451 5.000 4.550 -0.002 0.000 0.270 15 Y C 1.518 177.314 175.900 -0.175 0.000 1.134 15 Y CA 0.038 58.011 58.100 -0.213 0.000 1.293 15 Y CB 0.285 38.553 38.460 -0.319 0.000 1.063 15 Y HN 0.387 nan 8.280 nan 0.000 0.534 16 G N -1.088 107.713 108.800 0.001 0.000 2.333 16 G HA2 0.296 4.255 3.960 -0.002 0.000 0.288 16 G HA3 0.296 4.255 3.960 -0.002 0.000 0.288 16 G C -1.796 173.093 174.900 -0.019 0.000 1.286 16 G CA -0.893 44.201 45.100 -0.010 0.000 0.865 16 G HN -0.207 nan 8.290 nan 0.000 0.506 17 V N -0.197 119.708 119.914 -0.014 0.000 2.785 17 V HA 0.582 4.701 4.120 -0.002 0.000 0.300 17 V C 0.313 176.320 176.094 -0.145 0.000 1.062 17 V CA -0.486 61.745 62.300 -0.114 0.000 1.029 17 V CB 1.426 33.168 31.823 -0.136 0.000 1.024 17 V HN 0.697 nan 8.190 nan 0.000 0.477 18 V N 3.836 123.582 119.914 -0.281 0.000 2.448 18 V HA 0.482 4.601 4.120 -0.002 0.000 0.295 18 V C -1.071 174.797 176.094 -0.377 0.000 1.025 18 V CA -0.730 61.463 62.300 -0.178 0.000 0.859 18 V CB 1.251 33.035 31.823 -0.065 0.000 0.988 18 V HN 0.707 nan 8.190 nan 0.000 0.431 19 Y N 2.246 122.593 120.300 0.078 0.000 2.429 19 Y HA 0.505 5.054 4.550 -0.002 0.000 0.342 19 Y C 0.343 176.293 175.900 0.083 0.000 1.004 19 Y CA -0.870 57.270 58.100 0.068 0.000 1.075 19 Y CB 1.742 40.230 38.460 0.047 0.000 1.214 19 Y HN 0.532 nan 8.280 nan 0.000 0.455 20 K N 2.095 122.624 120.400 0.216 0.000 2.322 20 K HA 0.736 5.055 4.320 -0.002 0.000 0.283 20 K C -1.000 175.634 176.600 0.056 0.000 1.042 20 K CA -0.098 56.232 56.287 0.071 0.000 0.958 20 K CB 0.359 32.813 32.500 -0.077 0.000 0.984 20 K HN 0.822 nan 8.250 nan 0.000 0.473 21 A N 3.914 126.741 122.820 0.012 0.000 2.587 21 A HA 0.529 4.848 4.320 -0.002 0.000 0.293 21 A C -1.539 176.093 177.584 0.079 0.000 1.087 21 A CA -0.931 51.148 52.037 0.070 0.000 0.692 21 A CB 1.480 20.552 19.000 0.119 0.000 1.291 21 A HN 0.830 nan 8.150 nan 0.000 0.407 22 R N 1.711 122.273 120.500 0.102 0.000 2.439 22 R HA 0.316 4.655 4.340 -0.002 0.000 0.310 22 R C -1.086 175.238 176.300 0.041 0.000 0.955 22 R CA -0.617 55.517 56.100 0.057 0.000 0.853 22 R CB 0.989 31.282 30.300 -0.013 0.000 1.171 22 R HN 0.793 nan 8.270 nan 0.000 0.449 23 N N 3.623 122.314 118.700 -0.015 0.000 2.475 23 N HA -0.005 4.734 4.740 -0.002 0.000 0.267 23 N C -0.001 175.356 175.510 -0.255 0.000 1.169 23 N CA 0.343 53.182 53.050 -0.352 0.000 0.947 23 N CB 1.180 39.504 38.487 -0.272 0.000 1.061 23 N HN 0.668 nan 8.380 nan 0.000 0.466 24 K N 2.658 122.872 120.400 -0.309 0.000 2.228 24 K HA -0.079 4.240 4.320 -0.002 0.000 0.202 24 K C 1.373 177.876 176.600 -0.163 0.000 1.051 24 K CA 1.028 57.201 56.287 -0.190 0.000 0.960 24 K CB 0.007 32.404 32.500 -0.171 0.000 0.743 24 K HN 0.498 nan 8.250 nan 0.000 0.458 25 L N -1.391 119.710 121.223 -0.203 0.000 2.585 25 L HA 0.182 4.521 4.340 -0.002 0.000 0.226 25 L C 1.623 178.426 176.870 -0.110 0.000 1.113 25 L CA 0.830 55.584 54.840 -0.144 0.000 0.876 25 L CB -0.352 41.620 42.059 -0.146 0.000 1.072 25 L HN 0.023 nan 8.230 nan 0.000 0.468 26 T N -5.594 108.890 114.554 -0.117 0.000 2.958 26 T HA 0.425 4.774 4.350 -0.002 0.000 0.256 26 T C 1.579 176.247 174.700 -0.052 0.000 0.983 26 T CA 0.446 62.504 62.100 -0.069 0.000 0.924 26 T CB 0.172 69.010 68.868 -0.049 0.000 1.136 26 T HN 0.526 nan 8.240 nan 0.000 0.506 27 G N 1.472 110.232 108.800 -0.068 0.000 2.196 27 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.268 27 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.268 27 G C -0.021 174.865 174.900 -0.024 0.000 0.975 27 G CA 0.606 45.678 45.100 -0.047 0.000 0.648 27 G HN 0.844 nan 8.290 nan 0.000 0.538 28 E N 0.347 120.540 120.200 -0.011 0.000 2.373 28 E HA 0.475 4.824 4.350 -0.002 0.000 0.267 28 E C 0.745 177.366 176.600 0.035 0.000 1.032 28 E CA 0.141 56.554 56.400 0.023 0.000 0.889 28 E CB 1.243 30.970 29.700 0.046 0.000 0.984 28 E HN 1.091 nan 8.360 nan 0.000 0.425 29 V N 4.352 124.279 119.914 0.021 0.000 2.539 29 V HA 0.801 4.920 4.120 -0.002 0.000 0.292 29 V C -0.227 175.883 176.094 0.026 0.000 1.045 29 V CA 0.046 62.326 62.300 -0.033 0.000 0.945 29 V CB 1.124 32.847 31.823 -0.167 0.000 0.993 29 V HN 0.618 nan 8.190 nan 0.000 0.464 30 V N 1.721 121.653 119.914 0.030 0.000 3.112 30 V HA 1.027 5.146 4.120 -0.002 0.000 0.310 30 V C -0.175 176.052 176.094 0.222 0.000 1.364 30 V CA -0.601 61.802 62.300 0.172 0.000 1.058 30 V CB 1.154 33.080 31.823 0.172 0.000 1.079 30 V HN 1.880 nan 8.190 nan 0.000 0.463 31 A N 1.177 124.177 122.820 0.300 0.000 2.304 31 A HA 0.859 5.178 4.320 -0.002 0.000 0.314 31 A C -1.119 176.598 177.584 0.222 0.000 1.187 31 A CA -0.456 51.764 52.037 0.306 0.000 0.810 31 A CB 1.052 20.240 19.000 0.313 0.000 1.183 31 A HN 1.471 nan 8.150 nan 0.000 0.487 32 L N 3.057 124.380 121.223 0.166 0.000 2.295 32 L HA 0.445 4.783 4.340 -0.002 0.000 0.281 32 L C -0.341 176.655 176.870 0.210 0.000 1.018 32 L CA -0.053 54.841 54.840 0.090 0.000 0.841 32 L CB 0.854 42.891 42.059 -0.036 0.000 1.218 32 L HN 0.612 nan 8.230 nan 0.000 0.424 33 K N 5.215 125.749 120.400 0.224 0.000 2.211 33 K HA 0.373 4.692 4.320 -0.002 0.000 0.275 33 K C -0.686 176.018 176.600 0.174 0.000 1.024 33 K CA -0.591 55.821 56.287 0.208 0.000 0.887 33 K CB 1.323 33.971 32.500 0.247 0.000 1.084 33 K HN 0.449 nan 8.250 nan 0.000 0.463 34 K N 3.733 124.223 120.400 0.149 0.000 2.248 34 K HA 0.291 4.610 4.320 -0.002 0.000 0.281 34 K C -0.070 176.490 176.600 -0.067 0.000 1.054 34 K CA -0.527 55.768 56.287 0.013 0.000 0.903 34 K CB 0.673 33.230 32.500 0.095 0.000 1.077 34 K HN 0.331 nan 8.250 nan 0.000 0.474 35 I N 2.617 123.083 120.570 -0.174 0.000 2.566 35 I HA 0.289 4.458 4.170 -0.002 0.000 0.303 35 I C 1.094 177.089 176.117 -0.202 0.000 0.983 35 I CA -0.719 60.451 61.300 -0.217 0.000 1.235 35 I CB 1.005 38.797 38.000 -0.347 0.000 1.386 35 I HN 0.778 nan 8.210 nan 0.000 0.494 46 S N 0.609 116.283 115.700 -0.044 0.000 2.383 46 S HA -0.214 4.255 4.470 -0.002 0.000 0.229 46 S C 1.649 176.196 174.600 -0.088 0.000 1.030 46 S CA 2.131 60.301 58.200 -0.050 0.000 1.002 46 S CB -1.211 61.983 63.200 -0.011 0.000 0.829 46 S HN 0.726 nan 8.310 nan 0.000 0.467 47 T N 1.248 115.748 114.554 -0.090 0.000 2.653 47 T HA -0.132 4.217 4.350 -0.002 0.000 0.268 47 T C 2.025 176.611 174.700 -0.189 0.000 1.035 47 T CA 1.610 63.644 62.100 -0.111 0.000 1.154 47 T CB -1.237 67.575 68.868 -0.093 0.000 0.862 47 T HN 0.670 nan 8.240 nan 0.000 0.441 48 A N 1.644 124.293 122.820 -0.284 0.000 1.972 48 A HA 0.079 4.398 4.320 -0.002 0.000 0.219 48 A C 2.453 179.806 177.584 -0.384 0.000 1.169 48 A CA 1.324 53.050 52.037 -0.518 0.000 0.635 48 A CB -0.673 17.813 19.000 -0.857 0.000 0.810 48 A HN 0.528 nan 8.150 nan 0.000 0.446 49 I N -0.628 119.789 120.570 -0.254 0.000 2.179 49 I HA -0.189 3.980 4.170 -0.002 0.000 0.242 49 I C 2.568 178.611 176.117 -0.124 0.000 1.088 49 I CA 1.551 62.744 61.300 -0.178 0.000 1.357 49 I CB -1.240 36.689 38.000 -0.119 0.000 1.051 49 I HN 0.226 nan 8.210 nan 0.000 0.409 50 R N 0.895 121.331 120.500 -0.107 0.000 2.075 50 R HA -0.084 4.255 4.340 -0.002 0.000 0.232 50 R C 2.215 178.468 176.300 -0.079 0.000 1.126 50 R CA 0.753 56.809 56.100 -0.072 0.000 0.963 50 R CB -0.377 29.891 30.300 -0.054 0.000 0.858 50 R HN 0.328 nan 8.270 nan 0.000 0.435 51 E N 0.481 120.612 120.200 -0.115 0.000 2.038 51 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 51 E C 2.051 178.599 176.600 -0.086 0.000 1.000 51 E CA 1.294 57.630 56.400 -0.105 0.000 0.803 51 E CB -0.232 29.371 29.700 -0.161 0.000 0.750 51 E HN 0.354 nan 8.360 nan 0.000 0.448 52 I N 1.045 121.543 120.570 -0.119 0.000 2.361 52 I HA -0.212 3.957 4.170 -0.002 0.000 0.251 52 I C 2.242 178.336 176.117 -0.038 0.000 1.133 52 I CA 0.682 61.941 61.300 -0.069 0.000 1.413 52 I CB -0.154 37.796 38.000 -0.082 0.000 1.073 52 I HN -0.034 nan 8.210 nan 0.000 0.424 53 S N 0.795 116.469 115.700 -0.045 0.000 2.402 53 S HA -0.067 4.402 4.470 -0.002 0.000 0.229 53 S C 1.990 176.581 174.600 -0.016 0.000 1.021 53 S CA 0.899 59.083 58.200 -0.026 0.000 0.974 53 S CB -0.173 63.013 63.200 -0.023 0.000 0.800 53 S HN 0.357 nan 8.310 nan 0.000 0.484 54 L N 1.141 122.353 121.223 -0.018 0.000 2.012 54 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 54 L C 2.135 179.004 176.870 -0.002 0.000 1.073 54 L CA 1.258 56.092 54.840 -0.010 0.000 0.748 54 L CB -0.595 41.458 42.059 -0.010 0.000 0.891 54 L HN 0.335 nan 8.230 nan 0.000 0.431 55 L N -0.460 120.770 121.223 0.012 0.000 2.131 55 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 55 L C 2.502 179.395 176.870 0.040 0.000 1.092 55 L CA 1.207 56.072 54.840 0.042 0.000 0.759 55 L CB -0.589 41.519 42.059 0.082 0.000 0.903 55 L HN 0.253 nan 8.230 nan 0.000 0.435 56 K N 0.033 120.444 120.400 0.017 0.000 2.362 56 K HA -0.178 4.141 4.320 -0.002 0.000 0.200 56 K C 1.710 178.316 176.600 0.010 0.000 1.046 56 K CA 0.935 57.226 56.287 0.007 0.000 0.952 56 K CB 0.243 32.737 32.500 -0.011 0.000 0.753 56 K HN 0.132 nan 8.250 nan 0.000 0.466 57 E N 0.191 120.396 120.200 0.008 0.000 2.276 57 E HA -0.008 4.341 4.350 -0.002 0.000 0.193 57 E C -0.102 176.506 176.600 0.013 0.000 0.983 57 E CA 0.250 56.654 56.400 0.006 0.000 0.861 57 E CB 0.236 29.935 29.700 -0.002 0.000 0.817 57 E HN 0.177 nan 8.360 nan 0.000 0.485 58 L N 1.275 122.509 121.223 0.017 0.000 2.404 58 L HA 0.422 4.761 4.340 -0.002 0.000 0.277 58 L C -0.840 176.106 176.870 0.127 0.000 1.184 58 L CA 0.161 55.062 54.840 0.102 0.000 1.013 58 L CB -1.146 40.925 42.059 0.021 0.000 1.318 58 L HN -0.135 nan 8.230 nan 0.000 0.435 59 N N 2.454 121.181 118.700 0.044 0.000 2.426 59 N HA 0.531 5.269 4.740 -0.002 0.000 0.275 59 N C -0.867 174.420 175.510 -0.372 0.000 1.019 59 N CA -0.318 52.673 53.050 -0.099 0.000 0.941 59 N CB 1.023 39.473 38.487 -0.062 0.000 1.123 59 N HN 0.642 nan 8.380 nan 0.000 0.486 60 H N 1.431 120.212 119.070 -0.483 0.000 3.038 60 H HA 0.263 4.817 4.556 -0.002 0.000 0.362 60 H C -2.157 172.979 175.328 -0.319 0.000 1.167 60 H CA -1.663 54.010 56.048 -0.625 0.000 1.197 60 H CB 1.796 30.998 29.762 -0.934 0.000 1.840 60 H HN 0.323 nan 8.280 nan 0.000 0.540 61 P HA -0.116 nan 4.420 nan 0.000 0.217 61 P C -0.215 177.019 177.300 -0.111 0.000 1.148 61 P CA 1.395 64.307 63.100 -0.312 0.000 0.828 61 P CB 0.198 31.671 31.700 -0.379 0.000 0.783 62 N N -1.030 117.731 118.700 0.101 0.000 2.320 62 N HA 0.229 4.967 4.740 -0.002 0.000 0.237 62 N C -0.176 175.377 175.510 0.073 0.000 1.129 62 N CA -0.011 53.112 53.050 0.121 0.000 0.854 62 N CB -0.002 38.563 38.487 0.130 0.000 1.083 62 N HN 0.160 nan 8.380 nan 0.000 0.504 63 I N 0.681 121.277 120.570 0.044 0.000 2.447 63 I HA 0.215 4.384 4.170 -0.002 0.000 0.287 63 I C -0.234 175.908 176.117 0.043 0.000 1.023 63 I CA -1.176 60.145 61.300 0.036 0.000 1.083 63 I CB 2.188 40.174 38.000 -0.023 0.000 1.245 63 I HN -0.209 nan 8.210 nan 0.000 0.434 64 V N 6.405 126.351 119.914 0.052 0.000 2.583 64 V HA -0.120 3.999 4.120 -0.002 0.000 0.302 64 V C 0.799 176.996 176.094 0.173 0.000 1.033 64 V CA 0.290 62.627 62.300 0.062 0.000 1.194 64 V CB -0.120 31.686 31.823 -0.029 0.000 0.879 64 V HN 0.678 nan 8.190 nan 0.000 0.482 65 K N 4.621 125.115 120.400 0.156 0.000 2.416 65 K HA 0.137 4.456 4.320 -0.002 0.000 0.283 65 K C -0.373 176.384 176.600 0.262 0.000 1.037 65 K CA -0.694 55.688 56.287 0.159 0.000 0.995 65 K CB 0.440 32.989 32.500 0.082 0.000 0.938 65 K HN 0.510 nan 8.250 nan 0.000 0.475 66 L N 6.742 128.078 121.223 0.189 0.000 2.342 66 L HA 0.067 4.406 4.340 -0.002 0.000 0.285 66 L C 0.302 177.116 176.870 -0.094 0.000 1.095 66 L CA 0.092 54.898 54.840 -0.056 0.000 0.843 66 L CB 0.547 42.574 42.059 -0.054 0.000 1.201 66 L HN 0.775 nan 8.230 nan 0.000 0.445 67 L N 3.322 124.468 121.223 -0.128 0.000 2.068 67 L HA 0.217 4.556 4.340 -0.002 0.000 0.204 67 L C 0.274 177.113 176.870 -0.052 0.000 1.076 67 L CA 0.969 55.782 54.840 -0.044 0.000 0.753 67 L CB -0.603 41.461 42.059 0.008 0.000 0.910 67 L HN 0.592 nan 8.230 nan 0.000 0.439 68 D N -1.762 118.575 120.400 -0.105 0.000 2.927 68 D HA 0.356 4.994 4.640 -0.002 0.000 0.219 68 D C -1.219 175.022 176.300 -0.097 0.000 1.248 68 D CA -0.220 53.749 54.000 -0.053 0.000 0.861 68 D CB 3.133 43.951 40.800 0.031 0.000 1.677 68 D HN -0.371 nan 8.370 nan 0.000 0.511 69 V N 2.434 122.321 119.914 -0.044 0.000 2.370 69 V HA 0.451 4.570 4.120 -0.002 0.000 0.283 69 V C 0.259 176.385 176.094 0.053 0.000 1.023 69 V CA -0.548 61.740 62.300 -0.020 0.000 0.857 69 V CB 1.471 33.282 31.823 -0.021 0.000 0.985 69 V HN 0.414 nan 8.190 nan 0.000 0.443 70 I N 4.688 125.320 120.570 0.105 0.000 2.428 70 I HA 0.315 4.484 4.170 -0.002 0.000 0.279 70 I C 0.037 176.322 176.117 0.279 0.000 1.040 70 I CA -0.238 61.169 61.300 0.179 0.000 1.171 70 I CB 0.632 38.736 38.000 0.173 0.000 1.312 70 I HN 0.689 nan 8.210 nan 0.000 0.470 71 H N 5.774 124.906 119.070 0.104 0.000 2.788 71 H HA 0.359 4.914 4.556 -0.002 0.000 0.254 71 H C -0.741 174.644 175.328 0.096 0.000 1.541 71 H CA -0.209 55.893 56.048 0.090 0.000 1.295 71 H CB 0.484 30.277 29.762 0.052 0.000 1.592 71 H HN 0.416 nan 8.280 nan 0.000 0.545 72 T N 2.863 117.537 114.554 0.199 0.000 2.885 72 T HA 0.030 4.379 4.350 -0.002 0.000 0.285 72 T C 0.289 175.048 174.700 0.097 0.000 1.019 72 T CA -0.700 61.457 62.100 0.096 0.000 1.010 72 T CB 1.418 70.358 68.868 0.120 0.000 1.022 72 T HN 0.659 nan 8.240 nan 0.000 0.466 73 E N 1.944 122.158 120.200 0.023 0.000 2.405 73 E HA -0.255 4.094 4.350 -0.002 0.000 0.240 73 E C 0.182 176.807 176.600 0.042 0.000 1.269 73 E CA 0.881 57.299 56.400 0.029 0.000 0.716 73 E CB -1.640 28.095 29.700 0.058 0.000 1.228 73 E HN 0.758 nan 8.360 nan 0.000 0.393 74 N N -1.993 116.718 118.700 0.019 0.000 2.782 74 N HA -0.210 4.528 4.740 -0.002 0.000 0.251 74 N C -0.608 174.976 175.510 0.123 0.000 1.101 74 N CA 1.758 54.861 53.050 0.087 0.000 0.764 74 N CB -0.433 38.088 38.487 0.056 0.000 1.122 74 N HN 0.405 nan 8.380 nan 0.000 0.561 75 K N -0.059 120.410 120.400 0.115 0.000 2.352 75 K HA 0.657 4.976 4.320 -0.002 0.000 0.240 75 K C -0.727 175.845 176.600 -0.048 0.000 1.017 75 K CA -0.836 55.435 56.287 -0.025 0.000 0.851 75 K CB 2.124 34.530 32.500 -0.157 0.000 1.261 75 K HN -0.033 nan 8.250 nan 0.000 0.451 76 L N 2.551 123.619 121.223 -0.258 0.000 2.349 76 L HA 0.458 4.797 4.340 -0.002 0.000 0.278 76 L C -1.718 174.954 176.870 -0.331 0.000 0.996 76 L CA -0.745 53.997 54.840 -0.162 0.000 0.825 76 L CB 0.843 42.866 42.059 -0.059 0.000 1.243 76 L HN 0.617 nan 8.230 nan 0.000 0.412 77 Y N 4.768 125.080 120.300 0.021 0.000 2.364 77 Y HA 0.515 5.064 4.550 -0.002 0.000 0.340 77 Y C -0.296 175.559 175.900 -0.076 0.000 0.975 77 Y CA -0.815 57.268 58.100 -0.028 0.000 1.089 77 Y CB 1.755 40.173 38.460 -0.070 0.000 1.192 77 Y HN 0.320 nan 8.280 nan 0.000 0.454 78 L N 4.425 125.678 121.223 0.050 0.000 2.287 78 L HA 0.608 4.947 4.340 -0.002 0.000 0.287 78 L C -0.861 175.846 176.870 -0.272 0.000 1.022 78 L CA -1.143 53.597 54.840 -0.167 0.000 0.814 78 L CB 1.347 43.319 42.059 -0.144 0.000 1.217 78 L HN 0.356 nan 8.230 nan 0.000 0.420 79 V N 3.435 123.113 119.914 -0.394 0.000 2.350 79 V HA 0.410 4.529 4.120 -0.002 0.000 0.276 79 V C -0.233 175.619 176.094 -0.403 0.000 1.028 79 V CA -0.254 61.866 62.300 -0.300 0.000 0.860 79 V CB 0.798 32.500 31.823 -0.202 0.000 0.990 79 V HN 0.383 nan 8.190 nan 0.000 0.453 80 F N 2.018 121.990 119.950 0.037 0.000 2.523 80 F HA 0.480 5.006 4.527 -0.002 0.000 0.329 80 F C 0.817 176.663 175.800 0.078 0.000 1.061 80 F CA -1.159 56.873 58.000 0.053 0.000 0.967 80 F CB 1.178 40.206 39.000 0.047 0.000 1.218 80 F HN 0.649 nan 8.300 nan 0.000 0.480 81 E N 0.909 121.271 120.200 0.271 0.000 2.442 81 E HA 0.011 4.360 4.350 -0.002 0.000 0.262 81 E C -1.194 175.535 176.600 0.216 0.000 1.004 81 E CA -0.196 56.326 56.400 0.203 0.000 0.928 81 E CB 0.523 30.304 29.700 0.136 0.000 0.937 81 E HN 0.447 nan 8.360 nan 0.000 0.446 82 F N 3.229 123.205 119.950 0.045 0.000 2.394 82 F HA 0.443 4.969 4.527 -0.002 0.000 0.340 82 F C -1.254 174.510 175.800 -0.060 0.000 1.105 82 F CA -0.796 57.190 58.000 -0.024 0.000 1.124 82 F CB 0.705 39.661 39.000 -0.073 0.000 1.145 82 F HN 0.405 nan 8.300 nan 0.000 0.505 83 L N 5.421 126.106 121.223 -0.897 0.000 2.371 83 L HA 0.342 4.681 4.340 -0.002 0.000 0.262 83 L C 0.084 176.359 176.870 -0.991 0.000 1.006 83 L CA -0.460 53.999 54.840 -0.634 0.000 0.818 83 L CB 2.011 43.882 42.059 -0.314 0.000 1.354 83 L HN 0.626 nan 8.230 nan 0.000 0.415 84 H N -0.874 117.924 119.070 -0.453 0.000 2.562 84 H HA 0.271 4.826 4.556 -0.002 0.000 0.267 84 H C -0.072 175.151 175.328 -0.176 0.000 0.959 84 H CA 0.435 56.324 56.048 -0.265 0.000 1.204 84 H CB 0.574 30.329 29.762 -0.013 0.000 1.430 84 H HN 0.484 nan 8.280 nan 0.000 0.545 85 Q N 0.633 120.378 119.800 -0.092 0.000 2.462 85 Q HA 0.239 4.578 4.340 -0.002 0.000 0.285 85 Q C -1.585 174.343 176.000 -0.120 0.000 1.035 85 Q CA -1.062 54.700 55.803 -0.070 0.000 0.799 85 Q CB 2.114 30.838 28.738 -0.024 0.000 1.452 85 Q HN 0.303 nan 8.270 nan 0.000 0.404 86 D N 0.547 120.901 120.400 -0.076 0.000 2.384 86 D HA 0.203 4.842 4.640 -0.002 0.000 0.250 86 D C 0.410 176.703 176.300 -0.012 0.000 1.029 86 D CA -0.732 53.217 54.000 -0.085 0.000 0.990 86 D CB 0.858 41.606 40.800 -0.087 0.000 1.175 86 D HN 0.447 nan 8.370 nan 0.000 0.532 87 L N 0.008 121.216 121.223 -0.025 0.000 2.156 87 L HA 0.028 4.366 4.340 -0.002 0.000 0.208 87 L C 1.919 178.868 176.870 0.131 0.000 1.095 87 L CA 1.657 56.542 54.840 0.075 0.000 0.770 87 L CB -0.769 41.289 42.059 -0.002 0.000 0.914 87 L HN 0.540 nan 8.230 nan 0.000 0.439 88 K N 0.676 121.109 120.400 0.055 0.000 2.002 88 K HA -0.251 4.068 4.320 -0.002 0.000 0.209 88 K C 2.232 178.883 176.600 0.084 0.000 1.048 88 K CA 2.216 58.539 56.287 0.059 0.000 0.930 88 K CB -0.492 32.017 32.500 0.015 0.000 0.714 88 K HN 0.336 nan 8.250 nan 0.000 0.438 89 K N -0.898 119.551 120.400 0.083 0.000 2.074 89 K HA -0.201 4.118 4.320 -0.002 0.000 0.209 89 K C 2.105 178.804 176.600 0.165 0.000 1.048 89 K CA 1.709 58.057 56.287 0.101 0.000 0.926 89 K CB -0.434 32.118 32.500 0.086 0.000 0.713 89 K HN 0.203 nan 8.250 nan 0.000 0.444 90 F N 1.526 121.498 119.950 0.036 0.000 2.102 90 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 90 F C 2.082 177.925 175.800 0.072 0.000 1.105 90 F CA 1.565 59.603 58.000 0.064 0.000 1.239 90 F CB -0.320 38.731 39.000 0.085 0.000 0.991 90 F HN 0.014 nan 8.300 nan 0.000 0.474 91 M N -0.037 119.597 119.600 0.058 0.000 2.073 91 M HA -0.277 4.201 4.480 -0.002 0.000 0.258 91 M C 1.906 178.172 176.300 -0.057 0.000 1.070 91 M CA 2.163 57.443 55.300 -0.034 0.000 1.103 91 M CB -0.704 31.936 32.600 0.065 0.000 1.321 91 M HN 0.016 nan 8.290 nan 0.000 0.405 92 D N 0.327 120.727 120.400 0.001 0.000 2.123 92 D HA -0.128 4.511 4.640 -0.002 0.000 0.196 92 D C 1.927 178.212 176.300 -0.026 0.000 0.992 92 D CA 1.729 55.730 54.000 0.002 0.000 0.833 92 D CB -0.253 40.564 40.800 0.029 0.000 0.954 92 D HN 0.392 nan 8.370 nan 0.000 0.455 93 A N 0.130 122.929 122.820 -0.035 0.000 1.969 93 A HA -0.074 4.245 4.320 -0.002 0.000 0.218 93 A C 2.145 179.650 177.584 -0.132 0.000 1.169 93 A CA 1.218 53.226 52.037 -0.048 0.000 0.635 93 A CB -0.104 18.907 19.000 0.018 0.000 0.810 93 A HN 0.122 nan 8.150 nan 0.000 0.445 94 S N -0.576 114.974 115.700 -0.250 0.000 2.597 94 S HA 0.408 4.877 4.470 -0.002 0.000 0.224 94 S C 1.641 176.150 174.600 -0.151 0.000 0.955 94 S CA 0.329 58.365 58.200 -0.273 0.000 0.933 94 S CB 0.209 63.113 63.200 -0.493 0.000 0.788 94 S HN 0.705 nan 8.310 nan 0.000 0.488 95 A N 1.616 124.376 122.820 -0.100 0.000 1.929 95 A HA 0.070 4.388 4.320 -0.002 0.000 0.216 95 A C 1.803 179.355 177.584 -0.054 0.000 1.176 95 A CA 0.837 52.835 52.037 -0.065 0.000 0.628 95 A CB -0.307 18.669 19.000 -0.040 0.000 0.816 95 A HN 0.422 nan 8.150 nan 0.000 0.444 96 L N 0.253 121.446 121.223 -0.051 0.000 2.201 96 L HA -0.083 4.256 4.340 -0.002 0.000 0.212 96 L C 2.525 179.368 176.870 -0.044 0.000 1.105 96 L CA 2.393 57.209 54.840 -0.041 0.000 0.775 96 L CB -1.896 40.142 42.059 -0.034 0.000 0.913 96 L HN 0.696 nan 8.230 nan 0.000 0.440 97 T N -4.089 110.432 114.554 -0.056 0.000 2.955 97 T HA 0.393 4.742 4.350 -0.002 0.000 0.251 97 T C 1.000 175.667 174.700 -0.056 0.000 1.002 97 T CA 0.396 62.464 62.100 -0.053 0.000 0.970 97 T CB 0.740 69.575 68.868 -0.055 0.000 1.091 97 T HN 0.379 nan 8.240 nan 0.000 0.495 98 G N 1.731 110.488 108.800 -0.072 0.000 2.778 98 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.686 98 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.686 98 G C -0.476 174.378 174.900 -0.077 0.000 1.309 98 G CA -0.554 44.505 45.100 -0.068 0.000 0.904 98 G HN 0.710 nan 8.290 nan 0.000 0.593 99 I N 3.561 124.084 120.570 -0.078 0.000 2.662 99 I HA 0.118 4.287 4.170 -0.002 0.000 0.285 99 I C -1.313 174.802 176.117 -0.003 0.000 1.161 99 I CA -1.137 60.133 61.300 -0.050 0.000 1.415 99 I CB 0.506 38.518 38.000 0.020 0.000 1.385 99 I HN 0.292 nan 8.210 nan 0.000 0.552 100 P HA -0.113 nan 4.420 nan 0.000 0.264 100 P C 0.573 177.881 177.300 0.013 0.000 1.179 100 P CA -0.196 62.905 63.100 0.001 0.000 0.763 100 P CB 0.550 32.248 31.700 -0.003 0.000 0.806 101 L N 6.526 127.765 121.223 0.027 0.000 2.127 101 L HA -0.091 4.248 4.340 -0.002 0.000 0.211 101 L C -0.972 175.911 176.870 0.020 0.000 1.089 101 L CA 2.394 57.271 54.840 0.061 0.000 0.757 101 L CB -1.915 40.186 42.059 0.071 0.000 0.899 101 L HN 0.391 nan 8.230 nan 0.000 0.434 102 P HA -0.120 nan 4.420 nan 0.000 0.221 102 P C 1.772 179.021 177.300 -0.085 0.000 1.150 102 P CA 0.897 63.957 63.100 -0.066 0.000 0.800 102 P CB 0.038 31.701 31.700 -0.061 0.000 0.787 103 L N -1.054 120.107 121.223 -0.104 0.000 2.162 103 L HA 0.023 4.362 4.340 -0.002 0.000 0.205 103 L C 2.068 178.771 176.870 -0.280 0.000 1.086 103 L CA 1.409 56.093 54.840 -0.259 0.000 0.778 103 L CB -0.987 40.927 42.059 -0.242 0.000 0.928 103 L HN -0.148 nan 8.230 nan 0.000 0.446 104 I N -0.324 120.220 120.570 -0.043 0.000 2.163 104 I HA -0.350 3.819 4.170 -0.002 0.000 0.243 104 I C 2.542 178.768 176.117 0.181 0.000 1.085 104 I CA 1.623 63.006 61.300 0.139 0.000 1.347 104 I CB -0.400 37.746 38.000 0.243 0.000 1.044 104 I HN 0.306 nan 8.210 nan 0.000 0.408 105 K N 0.632 121.107 120.400 0.126 0.000 2.009 105 K HA -0.252 4.067 4.320 -0.002 0.000 0.210 105 K C 2.388 179.108 176.600 0.200 0.000 1.049 105 K CA 2.092 58.450 56.287 0.119 0.000 0.929 105 K CB -0.202 32.192 32.500 -0.177 0.000 0.714 105 K HN 0.145 nan 8.250 nan 0.000 0.440 106 S N -0.540 115.204 115.700 0.074 0.000 2.359 106 S HA -0.184 4.284 4.470 -0.002 0.000 0.224 106 S C 1.980 176.743 174.600 0.271 0.000 1.035 106 S CA 1.211 59.480 58.200 0.116 0.000 1.018 106 S CB -0.429 62.772 63.200 0.001 0.000 0.876 106 S HN 0.389 nan 8.310 nan 0.000 0.448 107 Y N 1.186 121.555 120.300 0.115 0.000 2.097 107 Y HA -0.047 4.502 4.550 -0.002 0.000 0.282 107 Y C 2.407 178.354 175.900 0.078 0.000 1.152 107 Y CA 0.792 58.944 58.100 0.086 0.000 1.136 107 Y CB -1.476 37.041 38.460 0.095 0.000 0.975 107 Y HN 0.305 nan 8.280 nan 0.000 0.498 108 L N -0.618 120.771 121.223 0.276 0.000 2.043 108 L HA -0.261 4.077 4.340 -0.002 0.000 0.212 108 L C 2.282 179.212 176.870 0.100 0.000 1.075 108 L CA 1.678 56.612 54.840 0.156 0.000 0.752 108 L CB -1.172 40.933 42.059 0.076 0.000 0.891 108 L HN 0.153 nan 8.230 nan 0.000 0.432 109 F N -0.022 119.873 119.950 -0.092 0.000 2.113 109 F HA -0.221 4.305 4.527 -0.002 0.000 0.297 109 F C 2.497 178.151 175.800 -0.244 0.000 1.103 109 F CA 1.915 59.623 58.000 -0.486 0.000 1.248 109 F CB -0.380 38.327 39.000 -0.487 0.000 0.999 109 F HN 0.209 nan 8.300 nan 0.000 0.475 110 Q N -0.316 119.480 119.800 -0.007 0.000 2.061 110 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 110 Q C 2.143 178.074 176.000 -0.114 0.000 0.984 110 Q CA 1.579 57.339 55.803 -0.071 0.000 0.846 110 Q CB -0.418 28.355 28.738 0.059 0.000 0.902 110 Q HN 0.319 nan 8.270 nan 0.000 0.421 111 L N 0.488 121.671 121.223 -0.067 0.000 2.012 111 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 111 L C 2.219 179.021 176.870 -0.113 0.000 1.073 111 L CA 1.610 56.409 54.840 -0.068 0.000 0.748 111 L CB -1.158 40.881 42.059 -0.034 0.000 0.891 111 L HN 0.276 nan 8.230 nan 0.000 0.431 112 L N -1.109 120.022 121.223 -0.152 0.000 2.081 112 L HA -0.310 4.029 4.340 -0.002 0.000 0.212 112 L C 2.639 179.358 176.870 -0.253 0.000 1.080 112 L CA 1.289 56.016 54.840 -0.188 0.000 0.754 112 L CB -0.471 41.457 42.059 -0.218 0.000 0.893 112 L HN 0.414 nan 8.230 nan 0.000 0.433 113 Q N -0.627 118.971 119.800 -0.337 0.000 2.079 113 Q HA -0.145 4.194 4.340 -0.002 0.000 0.200 113 Q C 2.351 178.159 176.000 -0.320 0.000 0.974 113 Q CA 1.421 57.049 55.803 -0.293 0.000 0.840 113 Q CB -0.415 28.173 28.738 -0.250 0.000 0.898 113 Q HN 0.624 nan 8.270 nan 0.000 0.430 114 G N 0.679 109.292 108.800 -0.313 0.000 2.418 114 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.217 114 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.217 114 G C 1.303 176.022 174.900 -0.301 0.000 1.158 114 G CA 0.549 45.394 45.100 -0.425 0.000 0.771 114 G HN 0.114 nan 8.290 nan 0.000 0.545 115 L N 1.303 122.398 121.223 -0.214 0.000 2.027 115 L HA 0.132 4.471 4.340 -0.002 0.000 0.206 115 L C 3.285 179.914 176.870 -0.402 0.000 1.074 115 L CA 1.670 56.312 54.840 -0.331 0.000 0.745 115 L CB -1.000 40.898 42.059 -0.268 0.000 0.898 115 L HN 0.276 nan 8.230 nan 0.000 0.433 116 A N -1.149 121.548 122.820 -0.205 0.000 1.908 116 A HA -0.292 4.027 4.320 -0.002 0.000 0.218 116 A C 2.292 179.848 177.584 -0.046 0.000 1.181 116 A CA 1.892 53.879 52.037 -0.083 0.000 0.627 116 A CB -1.003 17.959 19.000 -0.063 0.000 0.818 116 A HN 0.400 nan 8.150 nan 0.000 0.445 117 F N 0.442 120.243 119.950 -0.248 0.000 2.031 117 F HA -0.253 4.273 4.527 -0.002 0.000 0.295 117 F C 2.581 178.346 175.800 -0.058 0.000 1.133 117 F CA 1.886 59.782 58.000 -0.174 0.000 1.188 117 F CB -0.893 37.849 39.000 -0.429 0.000 0.974 117 F HN 0.300 nan 8.300 nan 0.000 0.473 118 C N 0.502 119.689 119.300 -0.189 0.000 2.385 118 C HA -0.264 4.195 4.460 -0.002 0.000 0.275 118 C C 2.748 177.744 174.990 0.010 0.000 1.207 118 C CA 1.547 60.413 59.018 -0.253 0.000 1.760 118 C CB -1.704 25.733 27.740 -0.505 0.000 2.051 118 C HN 0.571 nan 8.230 nan 0.000 0.467 119 H N 0.820 119.885 119.070 -0.009 0.000 2.423 119 H HA -0.056 4.499 4.556 -0.002 0.000 0.297 119 H C 2.539 177.837 175.328 -0.050 0.000 1.075 119 H CA 1.836 57.898 56.048 0.025 0.000 1.342 119 H CB -0.811 28.986 29.762 0.058 0.000 1.395 119 H HN 0.636 nan 8.280 nan 0.000 0.530 120 S N 0.187 115.885 115.700 -0.004 0.000 2.442 120 S HA -0.149 4.320 4.470 -0.002 0.000 0.236 120 S C 1.230 175.629 174.600 -0.336 0.000 1.007 120 S CA 1.016 59.119 58.200 -0.161 0.000 0.965 120 S CB -0.358 62.712 63.200 -0.216 0.000 0.773 120 S HN 0.509 nan 8.310 nan 0.000 0.504 121 H N 1.156 120.089 119.070 -0.228 0.000 2.517 121 H HA 0.459 5.014 4.556 -0.002 0.000 0.282 121 H C 0.395 175.671 175.328 -0.087 0.000 1.023 121 H CA -0.042 55.886 56.048 -0.200 0.000 1.169 121 H CB 0.074 29.640 29.762 -0.327 0.000 1.454 121 H HN 0.353 nan 8.280 nan 0.000 0.556 122 R N -1.147 119.377 120.500 0.040 0.000 3.776 122 R HA -0.118 4.221 4.340 -0.002 0.000 0.312 122 R C -1.034 175.332 176.300 0.110 0.000 1.181 122 R CA 0.477 56.613 56.100 0.059 0.000 0.836 122 R CB -2.413 27.902 30.300 0.025 0.000 1.324 122 R HN 0.044 nan 8.270 nan 0.000 0.501 123 V N 2.360 122.375 119.914 0.169 0.000 2.370 123 V HA 0.422 4.541 4.120 -0.002 0.000 0.283 123 V C 0.678 177.040 176.094 0.445 0.000 1.023 123 V CA -0.644 61.798 62.300 0.236 0.000 0.857 123 V CB 1.595 33.517 31.823 0.165 0.000 0.985 123 V HN 0.125 nan 8.190 nan 0.000 0.443 124 L N 3.147 124.605 121.223 0.392 0.000 2.360 124 L HA 0.510 4.849 4.340 -0.002 0.000 0.271 124 L C 1.211 178.279 176.870 0.331 0.000 1.057 124 L CA -0.680 54.419 54.840 0.431 0.000 0.803 124 L CB 1.028 43.239 42.059 0.254 0.000 1.207 124 L HN 0.689 nan 8.230 nan 0.000 0.445 125 H N 1.342 120.370 119.070 -0.069 0.000 2.317 125 H HA -0.011 4.544 4.556 -0.002 0.000 0.304 125 H C 1.711 176.933 175.328 -0.177 0.000 1.067 125 H CA 1.546 57.222 56.048 -0.620 0.000 1.352 125 H CB 0.421 29.528 29.762 -1.091 0.000 1.398 125 H HN 0.660 nan 8.280 nan 0.000 0.510 126 R N -0.213 120.377 120.500 0.149 0.000 3.590 126 R HA -0.196 4.143 4.340 -0.002 0.000 0.463 126 R C -0.838 175.550 176.300 0.148 0.000 0.657 126 R CA 1.730 57.913 56.100 0.138 0.000 1.512 126 R CB -1.934 28.457 30.300 0.152 0.000 2.154 126 R HN 0.561 nan 8.270 nan 0.000 0.409 127 D N 0.385 120.977 120.400 0.321 0.000 3.007 127 D HA 0.288 4.927 4.640 -0.002 0.000 0.363 127 D C -0.146 176.131 176.300 -0.039 0.000 1.474 127 D CA -0.246 53.864 54.000 0.184 0.000 0.767 127 D CB 0.148 41.040 40.800 0.153 0.000 1.227 127 D HN 0.230 nan 8.370 nan 0.000 0.471 128 L N 1.815 122.876 121.223 -0.270 0.000 2.540 128 L HA 0.138 4.477 4.340 -0.002 0.000 0.276 128 L C 0.612 177.261 176.870 -0.368 0.000 1.212 128 L CA 0.737 55.296 54.840 -0.468 0.000 0.893 128 L CB 0.121 41.968 42.059 -0.354 0.000 1.138 128 L HN 0.192 nan 8.230 nan 0.000 0.491 129 K N 2.229 122.346 120.400 -0.471 0.000 2.597 129 K HA 0.374 4.693 4.320 -0.002 0.000 0.282 129 K C -2.829 173.494 176.600 -0.462 0.000 0.975 129 K CA -1.540 54.327 56.287 -0.699 0.000 0.867 129 K CB 1.406 33.632 32.500 -0.456 0.000 1.465 129 K HN -0.102 nan 8.250 nan 0.000 0.417 130 P HA -0.186 nan 4.420 nan 0.000 0.217 130 P C 0.689 177.898 177.300 -0.153 0.000 1.148 130 P CA 1.454 64.434 63.100 -0.201 0.000 0.828 130 P CB 0.171 31.822 31.700 -0.083 0.000 0.783 131 Q N -1.450 118.257 119.800 -0.155 0.000 2.291 131 Q HA -0.054 4.285 4.340 -0.002 0.000 0.205 131 Q C 1.275 177.196 176.000 -0.132 0.000 0.970 131 Q CA 0.990 56.721 55.803 -0.121 0.000 0.876 131 Q CB -0.723 27.948 28.738 -0.111 0.000 0.935 131 Q HN 0.254 nan 8.270 nan 0.000 0.455 132 N N -0.661 117.942 118.700 -0.162 0.000 2.322 132 N HA 0.069 4.808 4.740 -0.002 0.000 0.194 132 N C -0.962 174.449 175.510 -0.164 0.000 1.126 132 N CA 0.173 53.132 53.050 -0.151 0.000 0.845 132 N CB 0.518 38.903 38.487 -0.169 0.000 0.976 132 N HN 0.097 nan 8.380 nan 0.000 0.475 133 L N 1.204 122.324 121.223 -0.172 0.000 2.333 133 L HA 0.518 4.857 4.340 -0.002 0.000 0.280 133 L C -0.337 176.424 176.870 -0.181 0.000 1.004 133 L CA -0.459 54.275 54.840 -0.177 0.000 0.820 133 L CB 1.509 43.456 42.059 -0.186 0.000 1.247 133 L HN -0.134 nan 8.230 nan 0.000 0.416 134 L N 5.010 126.116 121.223 -0.195 0.000 2.365 134 L HA 0.697 5.036 4.340 -0.002 0.000 0.273 134 L C -0.331 176.398 176.870 -0.236 0.000 1.000 134 L CA -0.744 53.973 54.840 -0.205 0.000 0.819 134 L CB 2.286 44.227 42.059 -0.198 0.000 1.284 134 L HN 0.532 nan 8.230 nan 0.000 0.418 135 I N -0.304 120.120 120.570 -0.243 0.000 2.740 135 I HA 0.678 4.847 4.170 -0.002 0.000 0.303 135 I C -0.874 175.140 176.117 -0.172 0.000 1.044 135 I CA -0.629 60.510 61.300 -0.269 0.000 1.064 135 I CB 2.120 39.888 38.000 -0.386 0.000 1.249 135 I HN 0.620 nan 8.210 nan 0.000 0.433 136 N N 0.722 119.348 118.700 -0.124 0.000 2.890 136 N HA 0.385 5.123 4.740 -0.002 0.000 0.317 136 N C 0.558 176.024 175.510 -0.073 0.000 1.355 136 N CA -0.153 52.856 53.050 -0.069 0.000 0.803 136 N CB 0.517 38.989 38.487 -0.026 0.000 1.465 136 N HN 0.732 nan 8.380 nan 0.000 0.591 137 T N -3.330 111.186 114.554 -0.064 0.000 2.995 137 T HA 0.009 4.358 4.350 -0.002 0.000 0.269 137 T C 0.658 175.333 174.700 -0.041 0.000 1.091 137 T CA 1.003 63.060 62.100 -0.073 0.000 1.128 137 T CB -0.430 68.384 68.868 -0.089 0.000 0.891 137 T HN 0.634 nan 8.240 nan 0.000 0.492 138 E N 0.951 121.136 120.200 -0.025 0.000 2.476 138 E HA 0.363 4.712 4.350 -0.002 0.000 0.191 138 E C 1.350 177.957 176.600 0.012 0.000 1.064 138 E CA 0.066 56.461 56.400 -0.008 0.000 0.866 138 E CB -0.177 29.520 29.700 -0.007 0.000 0.952 138 E HN 0.655 nan 8.360 nan 0.000 0.492 139 G N 0.823 109.640 108.800 0.028 0.000 2.141 139 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.242 139 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.242 139 G C 0.259 175.250 174.900 0.152 0.000 0.982 139 G CA 0.021 45.176 45.100 0.091 0.000 0.662 139 G HN 0.447 nan 8.290 nan 0.000 0.527 140 A N -0.436 122.422 122.820 0.064 0.000 2.304 140 A HA 0.864 5.183 4.320 -0.002 0.000 0.301 140 A C -0.027 177.511 177.584 -0.077 0.000 1.132 140 A CA -0.071 51.978 52.037 0.021 0.000 0.819 140 A CB 1.117 20.106 19.000 -0.018 0.000 1.094 140 A HN 1.404 nan 8.150 nan 0.000 0.492 141 I N 0.628 121.119 120.570 -0.131 0.000 2.582 141 I HA 0.535 4.704 4.170 -0.002 0.000 0.292 141 I C -1.021 175.001 176.117 -0.158 0.000 1.066 141 I CA -0.584 60.541 61.300 -0.292 0.000 1.053 141 I CB 1.805 39.438 38.000 -0.611 0.000 1.241 141 I HN 0.700 nan 8.210 nan 0.000 0.421 142 K N 7.324 127.633 120.400 -0.153 0.000 2.422 142 K HA 0.523 4.842 4.320 -0.002 0.000 0.251 142 K C -1.556 175.008 176.600 -0.060 0.000 0.933 142 K CA -0.831 55.411 56.287 -0.076 0.000 0.798 142 K CB 2.610 35.075 32.500 -0.060 0.000 1.238 142 K HN 0.462 nan 8.250 nan 0.000 0.428 143 L N 2.124 123.363 121.223 0.025 0.000 2.331 143 L HA 0.450 4.789 4.340 -0.002 0.000 0.278 143 L C 0.116 177.060 176.870 0.123 0.000 1.106 143 L CA -0.232 54.668 54.840 0.100 0.000 0.824 143 L CB 1.128 43.403 42.059 0.360 0.000 1.142 143 L HN 0.729 nan 8.230 nan 0.000 0.443 144 A N 1.367 124.218 122.820 0.052 0.000 2.354 144 A HA 0.635 4.954 4.320 -0.002 0.000 0.321 144 A C -0.077 177.532 177.584 0.042 0.000 1.125 144 A CA -0.452 51.551 52.037 -0.056 0.000 0.799 144 A CB 0.989 19.882 19.000 -0.178 0.000 1.293 144 A HN 0.796 nan 8.150 nan 0.000 0.452 145 D N -1.504 118.812 120.400 -0.140 0.000 3.012 145 D HA -0.163 4.476 4.640 -0.002 0.000 0.222 145 D C -0.549 175.645 176.300 -0.176 0.000 1.167 145 D CA 1.230 55.178 54.000 -0.086 0.000 0.854 145 D CB -1.631 39.163 40.800 -0.009 0.000 1.107 145 D HN 0.393 nan 8.370 nan 0.000 0.421 146 F N 0.584 120.455 119.950 -0.132 0.000 2.502 146 F HA 0.419 4.945 4.527 -0.002 0.000 0.371 146 F C 1.816 177.550 175.800 -0.110 0.000 1.083 146 F CA 1.422 59.308 58.000 -0.191 0.000 1.174 146 F CB 0.507 39.543 39.000 0.059 0.000 1.096 146 F HN 0.178 nan 8.300 nan 0.000 0.545 147 G N 3.805 112.639 108.800 0.058 0.000 2.254 147 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.225 147 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.225 147 G C 0.918 175.839 174.900 0.035 0.000 1.003 147 G CA 0.153 45.327 45.100 0.123 0.000 0.622 147 G HN 0.568 nan 8.290 nan 0.000 0.507 148 L N 1.573 122.806 121.223 0.016 0.000 2.191 148 L HA 0.290 4.629 4.340 -0.002 0.000 0.212 148 L C 3.180 180.099 176.870 0.082 0.000 1.103 148 L CA 2.747 57.609 54.840 0.036 0.000 0.769 148 L CB -0.843 41.240 42.059 0.040 0.000 0.908 148 L HN 0.566 nan 8.230 nan 0.000 0.438 149 A N -0.935 121.943 122.820 0.096 0.000 1.873 149 A HA -0.170 4.148 4.320 -0.002 0.000 0.215 149 A C 2.484 180.160 177.584 0.153 0.000 1.186 149 A CA 1.227 53.378 52.037 0.190 0.000 0.616 149 A CB -0.402 18.671 19.000 0.122 0.000 0.823 149 A HN 0.241 nan 8.150 nan 0.000 0.442 150 R N -0.128 120.423 120.500 0.085 0.000 2.236 150 R HA 0.114 4.452 4.340 -0.002 0.000 0.208 150 R C 1.835 178.127 176.300 -0.014 0.000 1.036 150 R CA 1.111 57.244 56.100 0.054 0.000 1.001 150 R CB -0.503 29.831 30.300 0.057 0.000 0.896 150 R HN 0.453 nan 8.270 nan 0.000 0.464 151 A N -0.654 122.127 122.820 -0.066 0.000 2.132 151 A HA 0.200 4.519 4.320 -0.002 0.000 0.213 151 A C 0.207 177.502 177.584 -0.482 0.000 1.154 151 A CA 0.424 52.295 52.037 -0.276 0.000 0.753 151 A CB 0.178 18.980 19.000 -0.330 0.000 0.826 151 A HN 0.147 nan 8.150 nan 0.000 0.469 162 E N 2.364 122.604 120.200 0.066 0.000 2.652 162 E HA 0.096 4.445 4.350 -0.002 0.000 0.255 162 E C -0.420 176.173 176.600 -0.012 0.000 0.952 162 E CA -0.072 56.331 56.400 0.004 0.000 0.947 162 E CB 0.699 30.386 29.700 -0.023 0.000 0.912 162 E HN 0.150 nan 8.360 nan 0.000 0.489 163 V N 4.515 124.412 119.914 -0.029 0.000 2.521 163 V HA -0.020 4.098 4.120 -0.002 0.000 0.286 163 V C 0.453 176.498 176.094 -0.082 0.000 1.034 163 V CA -0.574 61.700 62.300 -0.044 0.000 1.045 163 V CB 1.061 32.864 31.823 -0.034 0.000 0.974 163 V HN 0.522 nan 8.190 nan 0.000 0.480 164 V N 4.347 124.210 119.914 -0.084 0.000 2.529 164 V HA 0.048 4.167 4.120 -0.002 0.000 0.292 164 V C 0.945 176.973 176.094 -0.110 0.000 1.028 164 V CA 0.174 62.413 62.300 -0.101 0.000 1.074 164 V CB 0.943 32.709 31.823 -0.095 0.000 0.958 164 V HN 0.998 nan 8.190 nan 0.000 0.481 165 T N 5.141 119.597 114.554 -0.163 0.000 2.916 165 T HA 0.181 4.530 4.350 -0.002 0.000 0.303 165 T C 0.659 175.311 174.700 -0.079 0.000 1.025 165 T CA -0.297 61.648 62.100 -0.259 0.000 1.142 165 T CB 0.173 68.768 68.868 -0.456 0.000 0.947 165 T HN 0.446 nan 8.240 nan 0.000 0.544 166 L N 4.949 126.172 121.223 -0.001 0.000 2.607 166 L HA 0.309 4.648 4.340 -0.002 0.000 0.228 166 L C 1.452 178.449 176.870 0.212 0.000 1.123 166 L CA 0.148 55.053 54.840 0.108 0.000 0.890 166 L CB -0.600 41.518 42.059 0.099 0.000 1.103 166 L HN 0.737 nan 8.230 nan 0.000 0.468 167 W N -0.883 120.329 121.300 -0.145 0.000 2.421 167 W HA -0.147 4.512 4.660 -0.002 0.000 0.270 167 W C 1.514 177.765 176.519 -0.447 0.000 1.233 167 W CA 0.600 57.718 57.345 -0.378 0.000 1.226 167 W CB -0.923 28.119 29.460 -0.696 0.000 1.121 167 W HN 0.231 nan 8.180 nan 0.000 0.579 168 Y N -1.060 119.466 120.300 0.377 0.000 2.481 168 Y HA 0.262 4.811 4.550 -0.002 0.000 0.247 168 Y C 1.272 177.411 175.900 0.397 0.000 1.151 168 Y CA -0.975 57.338 58.100 0.355 0.000 1.238 168 Y CB -0.450 38.135 38.460 0.209 0.000 1.179 168 Y HN -0.320 nan 8.280 nan 0.000 0.524 169 R N 1.882 122.576 120.500 0.323 0.000 2.442 169 R HA 0.462 4.801 4.340 -0.002 0.000 0.291 169 R C 0.269 176.515 176.300 -0.089 0.000 1.069 169 R CA -0.029 56.150 56.100 0.132 0.000 1.022 169 R CB 0.380 30.697 30.300 0.029 0.000 0.976 169 R HN 0.214 nan 8.270 nan 0.000 0.443 170 A N 6.304 128.935 122.820 -0.315 0.000 2.425 170 A HA 0.223 4.541 4.320 -0.002 0.000 0.242 170 A C -1.612 175.576 177.584 -0.660 0.000 1.077 170 A CA -1.312 50.163 52.037 -0.938 0.000 0.781 170 A CB 0.132 18.837 19.000 -0.492 0.000 1.020 170 A HN 0.739 nan 8.150 nan 0.000 0.494 171 P HA -0.177 nan 4.420 nan 0.000 0.217 171 P C 1.118 178.498 177.300 0.132 0.000 1.150 171 P CA 1.510 64.505 63.100 -0.175 0.000 0.832 171 P CB -0.006 31.768 31.700 0.124 0.000 0.787 172 E N 0.512 120.852 120.200 0.233 0.000 2.204 172 E HA -0.143 4.206 4.350 -0.002 0.000 0.195 172 E C 2.033 178.718 176.600 0.141 0.000 0.990 172 E CA 0.987 57.598 56.400 0.352 0.000 0.821 172 E CB -1.106 28.842 29.700 0.413 0.000 0.750 172 E HN 0.297 nan 8.360 nan 0.000 0.477 173 I N 0.360 120.915 120.570 -0.025 0.000 2.233 173 I HA -0.213 3.955 4.170 -0.002 0.000 0.243 173 I C 2.262 178.363 176.117 -0.027 0.000 1.093 173 I CA 0.494 61.736 61.300 -0.097 0.000 1.380 173 I CB -0.179 37.621 38.000 -0.334 0.000 1.067 173 I HN 0.075 nan 8.210 nan 0.000 0.413 174 L N 0.304 121.497 121.223 -0.051 0.000 2.191 174 L HA -0.122 4.217 4.340 -0.002 0.000 0.212 174 L C 2.103 178.982 176.870 0.015 0.000 1.103 174 L CA 1.738 56.551 54.840 -0.045 0.000 0.769 174 L CB -0.805 41.192 42.059 -0.102 0.000 0.908 174 L HN 0.251 nan 8.230 nan 0.000 0.438 175 L N -1.254 120.011 121.223 0.070 0.000 2.592 175 L HA 0.208 4.547 4.340 -0.002 0.000 0.227 175 L C 1.285 178.212 176.870 0.095 0.000 1.127 175 L CA 0.535 55.445 54.840 0.117 0.000 0.884 175 L CB -0.290 41.844 42.059 0.124 0.000 1.065 175 L HN 0.469 nan 8.230 nan 0.000 0.457 176 G N -0.429 108.420 108.800 0.081 0.000 2.132 176 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.234 176 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.234 176 G C 0.297 175.242 174.900 0.075 0.000 0.989 176 G CA -0.021 45.122 45.100 0.071 0.000 0.676 176 G HN 0.327 nan 8.290 nan 0.000 0.522 177 C N 2.034 121.406 119.300 0.121 0.000 2.638 177 C HA 0.462 4.921 4.460 -0.002 0.000 0.410 177 C C 2.081 177.136 174.990 0.108 0.000 1.404 177 C CA 0.499 59.599 59.018 0.136 0.000 1.651 177 C CB 0.028 27.904 27.740 0.226 0.000 2.495 177 C HN 0.573 nan 8.230 nan 0.000 0.606 178 K N 4.221 124.519 120.400 -0.169 0.000 2.361 178 K HA -0.018 4.301 4.320 -0.002 0.000 0.196 178 K C -0.341 175.728 176.600 -0.884 0.000 1.039 178 K CA 1.051 57.018 56.287 -0.533 0.000 1.001 178 K CB -0.044 31.999 32.500 -0.762 0.000 0.795 178 K HN 0.785 nan 8.250 nan 0.000 0.495 179 Y N 2.156 122.385 120.300 -0.118 0.000 2.723 179 Y HA 0.250 4.799 4.550 -0.002 0.000 0.374 179 Y C -0.434 175.453 175.900 -0.022 0.000 1.062 179 Y CA -2.074 55.938 58.100 -0.146 0.000 1.321 179 Y CB -0.553 37.877 38.460 -0.050 0.000 1.405 179 Y HN -0.124 nan 8.280 nan 0.000 0.583 180 Y N -0.512 119.861 120.300 0.121 0.000 2.709 180 Y HA 0.201 4.750 4.550 -0.002 0.000 0.348 180 Y C 1.175 177.134 175.900 0.098 0.000 1.267 180 Y CA -0.913 57.247 58.100 0.100 0.000 1.486 180 Y CB 0.103 38.606 38.460 0.071 0.000 1.356 180 Y HN 0.349 nan 8.280 nan 0.000 0.639 181 S N -1.305 114.543 115.700 0.246 0.000 2.798 181 S HA 0.314 4.783 4.470 -0.002 0.000 0.312 181 S C 1.068 175.701 174.600 0.056 0.000 1.122 181 S CA -0.185 58.087 58.200 0.120 0.000 0.949 181 S CB 0.886 64.134 63.200 0.081 0.000 1.235 181 S HN 0.752 nan 8.310 nan 0.000 0.552 182 T N -1.863 112.630 114.554 -0.103 0.000 2.946 182 T HA -0.067 4.281 4.350 -0.002 0.000 0.271 182 T C 1.831 176.449 174.700 -0.138 0.000 1.104 182 T CA 1.206 63.060 62.100 -0.410 0.000 1.114 182 T CB -1.029 67.314 68.868 -0.875 0.000 0.867 182 T HN 0.929 nan 8.240 nan 0.000 0.513 183 A N 1.809 124.634 122.820 0.009 0.000 2.015 183 A HA 0.114 4.433 4.320 -0.002 0.000 0.219 183 A C 2.687 180.369 177.584 0.163 0.000 1.163 183 A CA 1.432 53.530 52.037 0.103 0.000 0.646 183 A CB -1.028 18.028 19.000 0.093 0.000 0.806 183 A HN 0.828 nan 8.150 nan 0.000 0.448 184 V N -1.761 118.231 119.914 0.130 0.000 2.469 184 V HA -0.242 3.877 4.120 -0.002 0.000 0.251 184 V C 1.670 177.897 176.094 0.221 0.000 1.064 184 V CA 2.554 64.930 62.300 0.126 0.000 1.066 184 V CB -0.777 31.048 31.823 0.004 0.000 0.667 184 V HN 0.406 nan 8.190 nan 0.000 0.461 185 D N 0.475 121.017 120.400 0.236 0.000 2.123 185 D HA -0.022 4.617 4.640 -0.002 0.000 0.200 185 D C 2.281 178.733 176.300 0.253 0.000 0.976 185 D CA 1.382 55.536 54.000 0.258 0.000 0.831 185 D CB -0.161 40.872 40.800 0.388 0.000 0.974 185 D HN 0.401 nan 8.370 nan 0.000 0.469 186 I N 0.959 121.698 120.570 0.280 0.000 2.113 186 I HA -0.280 3.888 4.170 -0.002 0.000 0.242 186 I C 2.405 178.660 176.117 0.230 0.000 1.064 186 I CA 1.042 62.476 61.300 0.224 0.000 1.320 186 I CB -1.267 36.859 38.000 0.210 0.000 1.028 186 I HN 0.312 nan 8.210 nan 0.000 0.406 187 W N 2.150 123.513 121.300 0.104 0.000 2.311 187 W HA -0.297 4.362 4.660 -0.002 0.000 0.326 187 W C 2.721 179.332 176.519 0.153 0.000 1.239 187 W CA 2.396 59.808 57.345 0.112 0.000 1.258 187 W CB -0.590 28.927 29.460 0.094 0.000 1.165 187 W HN 0.135 nan 8.180 nan 0.000 0.466 188 S N 1.331 117.292 115.700 0.435 0.000 2.381 188 S HA -0.292 4.177 4.470 -0.002 0.000 0.230 188 S C 1.680 176.383 174.600 0.171 0.000 1.052 188 S CA 2.031 60.434 58.200 0.338 0.000 1.068 188 S CB -1.084 62.262 63.200 0.244 0.000 0.918 188 S HN 0.312 nan 8.310 nan 0.000 0.448 189 L N 1.886 123.175 121.223 0.109 0.000 2.093 189 L HA 0.106 4.445 4.340 -0.002 0.000 0.208 189 L C 2.259 179.191 176.870 0.102 0.000 1.085 189 L CA 1.843 56.725 54.840 0.070 0.000 0.755 189 L CB -1.338 40.756 42.059 0.058 0.000 0.904 189 L HN 0.303 nan 8.230 nan 0.000 0.435 190 G N -1.336 107.500 108.800 0.061 0.000 2.422 190 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 190 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 190 G C 1.589 176.474 174.900 -0.024 0.000 1.146 190 G CA 0.966 46.092 45.100 0.044 0.000 0.769 190 G HN 0.520 nan 8.290 nan 0.000 0.547 191 C N 0.365 119.616 119.300 -0.083 0.000 2.425 191 C HA 0.058 4.517 4.460 -0.002 0.000 0.277 191 C C 2.816 177.889 174.990 0.139 0.000 1.280 191 C CA 0.355 59.356 59.018 -0.029 0.000 1.744 191 C CB -0.923 26.903 27.740 0.143 0.000 1.989 191 C HN 0.471 nan 8.230 nan 0.000 0.491 192 I N -0.087 120.606 120.570 0.205 0.000 2.252 192 I HA -0.167 4.002 4.170 -0.002 0.000 0.245 192 I C 2.499 178.743 176.117 0.212 0.000 1.102 192 I CA 1.337 62.746 61.300 0.182 0.000 1.385 192 I CB -0.614 37.408 38.000 0.036 0.000 1.064 192 I HN 0.225 nan 8.210 nan 0.000 0.414 193 F N 2.447 122.411 119.950 0.023 0.000 2.043 193 F HA -0.313 4.213 4.527 -0.002 0.000 0.297 193 F C 2.529 178.316 175.800 -0.022 0.000 1.121 193 F CA 1.554 59.566 58.000 0.020 0.000 1.199 193 F CB -0.984 38.005 39.000 -0.017 0.000 0.968 193 F HN 0.051 nan 8.300 nan 0.000 0.478 194 A N -0.245 122.498 122.820 -0.129 0.000 1.908 194 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 194 A C 2.299 179.771 177.584 -0.187 0.000 1.181 194 A CA 1.837 53.679 52.037 -0.326 0.000 0.627 194 A CB -1.080 17.696 19.000 -0.374 0.000 0.818 194 A HN 0.594 nan 8.150 nan 0.000 0.445 195 E N -0.780 119.378 120.200 -0.069 0.000 2.106 195 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 195 E C 2.053 178.667 176.600 0.024 0.000 0.984 195 E CA 1.197 57.588 56.400 -0.015 0.000 0.806 195 E CB -0.178 29.578 29.700 0.093 0.000 0.750 195 E HN 0.668 nan 8.360 nan 0.000 0.458 196 M N -0.073 119.579 119.600 0.086 0.000 2.175 196 M HA -0.150 4.329 4.480 -0.002 0.000 0.264 196 M C 2.285 178.621 176.300 0.060 0.000 1.063 196 M CA 0.906 56.275 55.300 0.115 0.000 1.119 196 M CB 0.036 32.770 32.600 0.222 0.000 1.377 196 M HN 0.084 nan 8.290 nan 0.000 0.415 197 V N 0.282 120.205 119.914 0.015 0.000 2.261 197 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 197 V C 2.574 178.626 176.094 -0.070 0.000 1.047 197 V CA 2.434 64.708 62.300 -0.043 0.000 1.015 197 V CB -1.089 30.634 31.823 -0.167 0.000 0.642 197 V HN 0.631 nan 8.190 nan 0.000 0.446 198 T N -2.548 111.945 114.554 -0.102 0.000 3.054 198 T HA -0.012 4.337 4.350 -0.002 0.000 0.259 198 T C 1.061 175.712 174.700 -0.082 0.000 1.092 198 T CA 0.408 62.442 62.100 -0.110 0.000 1.121 198 T CB -0.153 68.619 68.868 -0.160 0.000 0.912 198 T HN 0.557 nan 8.240 nan 0.000 0.489 199 R N -0.091 120.374 120.500 -0.058 0.000 3.651 199 R HA -0.133 4.206 4.340 -0.002 0.000 0.292 199 R C 0.004 176.276 176.300 -0.046 0.000 1.161 199 R CA 0.650 56.726 56.100 -0.040 0.000 0.787 199 R CB -2.360 27.915 30.300 -0.041 0.000 1.249 199 R HN 0.528 nan 8.270 nan 0.000 0.476 200 R N 0.129 120.587 120.500 -0.071 0.000 2.566 200 R HA 0.562 4.901 4.340 -0.002 0.000 0.271 200 R C -0.851 175.370 176.300 -0.131 0.000 1.071 200 R CA -0.033 56.010 56.100 -0.094 0.000 0.915 200 R CB 1.599 31.821 30.300 -0.131 0.000 1.228 200 R HN 0.220 nan 8.270 nan 0.000 0.449 201 A N 4.189 126.924 122.820 -0.140 0.000 2.598 201 A HA -0.054 4.265 4.320 -0.002 0.000 0.239 201 A C 1.212 178.570 177.584 -0.376 0.000 1.032 201 A CA 0.156 52.050 52.037 -0.238 0.000 0.760 201 A CB 0.095 18.772 19.000 -0.538 0.000 0.946 201 A HN 0.902 nan 8.150 nan 0.000 0.512 202 L N 1.418 122.386 121.223 -0.424 0.000 1.994 202 L HA -0.021 4.318 4.340 -0.002 0.000 0.208 202 L C 0.055 176.444 176.870 -0.802 0.000 1.071 202 L CA 1.561 55.967 54.840 -0.723 0.000 0.745 202 L CB -0.126 41.375 42.059 -0.930 0.000 0.892 202 L HN 0.747 nan 8.230 nan 0.000 0.431 203 F N 0.264 119.997 119.950 -0.362 0.000 2.660 203 F HA 0.330 4.856 4.527 -0.002 0.000 0.352 203 F C -2.150 173.276 175.800 -0.624 0.000 1.257 203 F CA -2.857 54.922 58.000 -0.368 0.000 1.200 203 F CB 0.369 39.260 39.000 -0.183 0.000 1.473 203 F HN -0.044 nan 8.300 nan 0.000 0.561 204 P HA 0.168 nan 4.420 nan 0.000 0.231 204 P C 0.597 177.458 177.300 -0.731 0.000 1.811 204 P CA 0.167 62.273 63.100 -1.657 0.000 1.051 204 P CB 0.460 31.205 31.700 -1.592 0.000 1.951 205 G N 2.278 110.893 108.800 -0.309 0.000 2.442 205 G HA2 0.184 4.143 3.960 -0.002 0.000 0.249 205 G HA3 0.184 4.143 3.960 -0.002 0.000 0.249 205 G C 0.427 175.448 174.900 0.202 0.000 1.263 205 G CA -0.350 44.747 45.100 -0.005 0.000 0.846 205 G HN 0.342 nan 8.290 nan 0.000 0.555 206 D N -1.250 119.207 120.400 0.096 0.000 2.513 206 D HA 0.146 4.785 4.640 -0.002 0.000 0.222 206 D C 0.658 176.980 176.300 0.037 0.000 1.210 206 D CA 0.223 54.289 54.000 0.111 0.000 0.825 206 D CB 0.194 41.054 40.800 0.100 0.000 1.037 206 D HN 0.473 nan 8.370 nan 0.000 0.506 207 S N -1.588 114.109 115.700 -0.004 0.000 2.643 207 S HA 0.316 4.785 4.470 -0.002 0.000 0.270 207 S C 0.504 175.055 174.600 -0.082 0.000 1.166 207 S CA -0.803 57.373 58.200 -0.041 0.000 0.815 207 S CB 1.542 64.705 63.200 -0.061 0.000 1.139 207 S HN -0.131 nan 8.310 nan 0.000 0.472 208 E N -0.265 119.876 120.200 -0.099 0.000 2.110 208 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 208 E C 1.431 177.885 176.600 -0.244 0.000 0.988 208 E CA 1.212 57.532 56.400 -0.133 0.000 0.804 208 E CB -0.219 29.419 29.700 -0.102 0.000 0.745 208 E HN 0.548 nan 8.360 nan 0.000 0.458 209 I N 1.205 121.593 120.570 -0.302 0.000 2.584 209 I HA -0.163 4.006 4.170 -0.002 0.000 0.255 209 I C 1.823 177.565 176.117 -0.626 0.000 1.145 209 I CA 1.161 62.120 61.300 -0.567 0.000 1.462 209 I CB 0.067 37.724 38.000 -0.572 0.000 1.102 209 I HN -0.063 nan 8.210 nan 0.000 0.433 210 D N -0.592 119.608 120.400 -0.333 0.000 2.144 210 D HA -0.266 4.373 4.640 -0.002 0.000 0.200 210 D C 2.133 178.305 176.300 -0.213 0.000 0.978 210 D CA 1.135 55.009 54.000 -0.210 0.000 0.833 210 D CB 0.055 40.788 40.800 -0.112 0.000 0.961 210 D HN 0.310 nan 8.370 nan 0.000 0.470 211 Q N -0.371 119.301 119.800 -0.212 0.000 2.046 211 Q HA -0.070 4.269 4.340 -0.002 0.000 0.200 211 Q C 1.965 177.775 176.000 -0.317 0.000 0.975 211 Q CA 1.009 56.699 55.803 -0.188 0.000 0.836 211 Q CB -0.589 28.087 28.738 -0.103 0.000 0.896 211 Q HN 0.325 nan 8.270 nan 0.000 0.428 212 L N -0.322 120.644 121.223 -0.427 0.000 1.989 212 L HA -0.142 4.197 4.340 -0.002 0.000 0.211 212 L C 2.014 178.410 176.870 -0.789 0.000 1.071 212 L CA 1.798 56.224 54.840 -0.689 0.000 0.749 212 L CB -0.919 40.657 42.059 -0.805 0.000 0.890 212 L HN 0.300 nan 8.230 nan 0.000 0.431 213 F N -0.130 119.395 119.950 -0.708 0.000 2.216 213 F HA -0.130 4.396 4.527 -0.002 0.000 0.300 213 F C 2.618 178.070 175.800 -0.580 0.000 1.085 213 F CA 0.897 58.550 58.000 -0.579 0.000 1.326 213 F CB -1.061 37.770 39.000 -0.282 0.000 1.027 213 F HN 0.161 nan 8.300 nan 0.000 0.497 214 R N 0.160 120.499 120.500 -0.269 0.000 2.075 214 R HA -0.108 4.231 4.340 -0.002 0.000 0.232 214 R C 2.285 178.388 176.300 -0.329 0.000 1.126 214 R CA 1.381 57.331 56.100 -0.251 0.000 0.963 214 R CB -0.494 29.726 30.300 -0.134 0.000 0.858 214 R HN 0.237 nan 8.270 nan 0.000 0.435 215 I N 0.310 120.545 120.570 -0.560 0.000 2.127 215 I HA -0.314 3.855 4.170 -0.002 0.000 0.241 215 I C 1.920 178.057 176.117 0.033 0.000 1.075 215 I CA 1.313 62.228 61.300 -0.643 0.000 1.334 215 I CB -0.423 37.333 38.000 -0.406 0.000 1.040 215 I HN 0.040 nan 8.210 nan 0.000 0.405 216 F N 1.399 121.325 119.950 -0.040 0.000 2.091 216 F HA -0.210 4.316 4.527 -0.002 0.000 0.299 216 F C 2.727 178.510 175.800 -0.027 0.000 1.103 216 F CA 1.370 59.427 58.000 0.095 0.000 1.228 216 F CB -1.337 37.775 39.000 0.187 0.000 0.984 216 F HN 0.055 nan 8.300 nan 0.000 0.477 217 R N -0.752 119.610 120.500 -0.229 0.000 2.120 217 R HA -0.104 4.235 4.340 -0.002 0.000 0.234 217 R C 2.023 178.276 176.300 -0.079 0.000 1.123 217 R CA 1.781 57.623 56.100 -0.429 0.000 0.975 217 R CB -0.693 29.175 30.300 -0.720 0.000 0.866 217 R HN 0.270 nan 8.270 nan 0.000 0.446 218 T N 0.831 115.401 114.554 0.027 0.000 2.866 218 T HA 0.086 4.435 4.350 -0.002 0.000 0.250 218 T C 1.709 176.493 174.700 0.140 0.000 1.033 218 T CA 0.701 62.853 62.100 0.088 0.000 1.145 218 T CB 0.108 69.118 68.868 0.236 0.000 0.866 218 T HN 0.097 nan 8.240 nan 0.000 0.434 219 L N 0.459 121.823 121.223 0.235 0.000 2.567 219 L HA 0.393 4.732 4.340 -0.002 0.000 0.225 219 L C 1.114 178.232 176.870 0.413 0.000 1.119 219 L CA -0.210 54.812 54.840 0.303 0.000 0.871 219 L CB -0.399 41.790 42.059 0.217 0.000 1.036 219 L HN 0.442 nan 8.230 nan 0.000 0.459 220 G N 0.208 109.234 108.800 0.377 0.000 2.788 220 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.686 220 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.686 220 G C -0.227 174.810 174.900 0.228 0.000 1.147 220 G CA -0.841 44.446 45.100 0.311 0.000 0.755 220 G HN -0.063 nan 8.290 nan 0.000 0.634 221 T N 4.681 119.265 114.554 0.049 0.000 2.822 221 T HA 0.377 4.726 4.350 -0.002 0.000 0.288 221 T C -1.285 173.189 174.700 -0.378 0.000 0.991 221 T CA 0.507 62.365 62.100 -0.402 0.000 1.176 221 T CB 0.659 69.357 68.868 -0.284 0.000 0.951 221 T HN 0.637 nan 8.240 nan 0.000 0.526 222 P HA 0.250 nan 4.420 nan 0.000 0.271 222 P C -0.697 176.477 177.300 -0.210 0.000 1.218 222 P CA -0.330 62.477 63.100 -0.488 0.000 0.780 222 P CB 0.767 32.072 31.700 -0.658 0.000 0.901 223 D N 0.098 120.439 120.400 -0.098 0.000 2.758 223 D HA 0.185 4.824 4.640 -0.002 0.000 0.279 223 D C 0.786 177.057 176.300 -0.049 0.000 1.111 223 D CA -0.561 53.392 54.000 -0.078 0.000 1.109 223 D CB 0.220 40.995 40.800 -0.040 0.000 1.428 223 D HN 0.117 nan 8.370 nan 0.000 0.586 224 E N -0.479 119.681 120.200 -0.067 0.000 2.208 224 E HA -0.023 4.325 4.350 -0.002 0.000 0.193 224 E C 2.036 178.646 176.600 0.016 0.000 0.988 224 E CA 0.458 56.832 56.400 -0.043 0.000 0.828 224 E CB -0.098 29.560 29.700 -0.069 0.000 0.763 224 E HN 0.336 nan 8.360 nan 0.000 0.478 225 V N 1.474 121.399 119.914 0.020 0.000 2.223 225 V HA -0.238 3.881 4.120 -0.002 0.000 0.244 225 V C 2.690 178.824 176.094 0.066 0.000 1.045 225 V CA 2.087 64.409 62.300 0.036 0.000 1.000 225 V CB -0.957 30.884 31.823 0.031 0.000 0.635 225 V HN 0.257 nan 8.190 nan 0.000 0.445 226 V N -3.899 116.071 119.914 0.093 0.000 2.591 226 V HA -0.028 4.091 4.120 -0.002 0.000 0.249 226 V C 0.897 177.113 176.094 0.205 0.000 1.053 226 V CA 0.970 63.349 62.300 0.132 0.000 1.068 226 V CB -0.143 31.785 31.823 0.175 0.000 0.689 226 V HN 0.617 nan 8.190 nan 0.000 0.462 227 W N 3.556 124.849 121.300 -0.013 0.000 2.423 227 W HA 0.583 5.242 4.660 -0.002 0.000 0.286 227 W C -3.095 173.399 176.519 -0.042 0.000 1.001 227 W CA -3.459 53.881 57.345 -0.008 0.000 1.643 227 W CB 0.824 30.270 29.460 -0.024 0.000 1.593 227 W HN 0.150 nan 8.180 nan 0.000 0.403 228 P HA 0.160 nan 4.420 nan 0.000 0.262 228 P C 0.938 178.279 177.300 0.069 0.000 1.199 228 P CA 1.791 64.960 63.100 0.115 0.000 0.763 228 P CB 0.661 32.424 31.700 0.105 0.000 0.790 229 G N 2.194 110.939 108.800 -0.092 0.000 2.194 229 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.236 229 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.236 229 G C 0.850 175.509 174.900 -0.402 0.000 0.987 229 G CA 0.088 45.090 45.100 -0.162 0.000 0.635 229 G HN 0.483 nan 8.290 nan 0.000 0.520 230 V N 1.812 121.339 119.914 -0.645 0.000 2.343 230 V HA -0.106 4.013 4.120 -0.002 0.000 0.247 230 V C 3.063 178.642 176.094 -0.859 0.000 1.051 230 V CA 3.936 65.637 62.300 -0.998 0.000 1.036 230 V CB -0.520 30.680 31.823 -1.040 0.000 0.654 230 V HN 1.148 nan 8.190 nan 0.000 0.451 231 T N -2.977 111.054 114.554 -0.871 0.000 3.051 231 T HA -0.059 4.290 4.350 -0.002 0.000 0.269 231 T C 1.495 175.869 174.700 -0.543 0.000 1.127 231 T CA 1.465 62.873 62.100 -1.154 0.000 1.107 231 T CB -0.315 68.081 68.868 -0.786 0.000 0.898 231 T HN 0.489 nan 8.240 nan 0.000 0.517 232 S N 0.921 116.408 115.700 -0.355 0.000 2.577 232 S HA 0.393 4.861 4.470 -0.002 0.000 0.219 232 S C 0.636 175.165 174.600 -0.119 0.000 0.962 232 S CA -0.404 57.691 58.200 -0.175 0.000 0.921 232 S CB -0.199 62.925 63.200 -0.127 0.000 0.789 232 S HN 0.444 nan 8.310 nan 0.000 0.497 233 M N 2.159 121.664 119.600 -0.158 0.000 2.245 233 M HA 0.136 4.615 4.480 -0.002 0.000 0.344 233 M C -1.636 174.680 176.300 0.026 0.000 1.170 233 M CA -1.613 53.646 55.300 -0.069 0.000 1.135 233 M CB -0.335 32.202 32.600 -0.105 0.000 1.574 233 M HN -0.135 nan 8.290 nan 0.000 0.452 234 P HA -0.143 nan 4.420 nan 0.000 0.216 234 P C 0.242 177.575 177.300 0.055 0.000 1.153 234 P CA 1.495 64.617 63.100 0.037 0.000 0.858 234 P CB 0.222 31.940 31.700 0.030 0.000 0.789 235 D N -3.363 117.092 120.400 0.092 0.000 2.402 235 D HA 0.032 4.671 4.640 -0.002 0.000 0.216 235 D C 0.242 176.658 176.300 0.193 0.000 1.128 235 D CA -0.324 53.743 54.000 0.113 0.000 0.833 235 D CB -0.498 40.369 40.800 0.112 0.000 0.971 235 D HN 0.215 nan 8.370 nan 0.000 0.503 236 Y N 2.427 122.758 120.300 0.052 0.000 2.497 236 Y HA 0.108 4.657 4.550 -0.002 0.000 0.334 236 Y C -0.005 175.632 175.900 -0.439 0.000 1.199 236 Y CA 0.058 58.146 58.100 -0.020 0.000 1.425 236 Y CB 0.532 38.968 38.460 -0.040 0.000 1.291 236 Y HN -0.358 nan 8.280 nan 0.000 0.562 237 K N 7.657 126.799 120.400 -2.097 0.000 2.502 237 K HA 0.242 4.561 4.320 -0.002 0.000 0.254 237 K C -2.362 173.366 176.600 -1.453 0.000 0.947 237 K CA -1.898 53.537 56.287 -1.420 0.000 0.834 237 K CB 1.638 33.468 32.500 -1.116 0.000 1.112 237 K HN 0.396 nan 8.250 nan 0.000 0.427 238 P HA -0.241 nan 4.420 nan 0.000 0.218 238 P C 1.025 178.163 177.300 -0.270 0.000 1.147 238 P CA 1.460 64.412 63.100 -0.246 0.000 0.827 238 P CB 0.217 31.865 31.700 -0.086 0.000 0.778 239 S N -2.946 112.560 115.700 -0.323 0.000 2.607 239 S HA -0.003 4.466 4.470 -0.002 0.000 0.224 239 S C 0.566 175.112 174.600 -0.091 0.000 0.969 239 S CA -0.269 57.822 58.200 -0.182 0.000 0.927 239 S CB -1.129 61.998 63.200 -0.123 0.000 0.772 239 S HN -0.143 nan 8.310 nan 0.000 0.533 240 F N 3.585 123.444 119.950 -0.152 0.000 2.629 240 F HA 0.311 4.837 4.527 -0.001 0.000 0.377 240 F C -1.923 173.701 175.800 -0.293 0.000 1.101 240 F CA -2.484 55.464 58.000 -0.087 0.000 1.301 240 F CB -0.785 38.221 39.000 0.010 0.000 1.062 240 F HN 0.065 nan 8.300 nan 0.000 0.583 241 P HA 0.092 nan 4.420 nan 0.000 0.269 241 P C -1.004 175.842 177.300 -0.756 0.000 1.215 241 P CA -0.237 62.396 63.100 -0.779 0.000 0.780 241 P CB 0.472 31.269 31.700 -1.506 0.000 0.898 242 K N 2.027 122.061 120.400 -0.610 0.000 2.357 242 K HA 0.228 4.546 4.320 -0.002 0.000 0.251 242 K C -0.571 175.841 176.600 -0.312 0.000 1.069 242 K CA -0.265 55.818 56.287 -0.341 0.000 0.994 242 K CB 0.408 32.795 32.500 -0.189 0.000 1.411 242 K HN 0.445 nan 8.250 nan 0.000 0.450 243 W N 1.565 122.832 121.300 -0.055 0.000 2.313 243 W HA 0.397 5.056 4.660 -0.002 0.000 0.328 243 W C 0.546 177.071 176.519 0.011 0.000 1.197 243 W CA -1.217 56.119 57.345 -0.014 0.000 1.235 243 W CB 0.923 30.390 29.460 0.011 0.000 1.158 243 W HN 0.425 nan 8.180 nan 0.000 0.578 244 A N 3.296 126.268 122.820 0.253 0.000 2.371 244 A HA 0.318 4.637 4.320 -0.002 0.000 0.257 244 A C 0.373 178.070 177.584 0.189 0.000 1.089 244 A CA -0.485 51.657 52.037 0.175 0.000 0.794 244 A CB 0.246 19.321 19.000 0.125 0.000 1.029 244 A HN 0.689 nan 8.150 nan 0.000 0.488 245 R N 1.309 121.914 120.500 0.176 0.000 2.537 245 R HA 0.118 4.457 4.340 -0.002 0.000 0.280 245 R C -0.164 176.218 176.300 0.136 0.000 1.058 245 R CA -0.179 56.031 56.100 0.183 0.000 1.057 245 R CB 0.351 30.778 30.300 0.211 0.000 0.973 245 R HN 0.796 nan 8.270 nan 0.000 0.438 246 Q N 1.783 121.647 119.800 0.107 0.000 2.318 246 Q HA 0.093 4.432 4.340 -0.002 0.000 0.222 246 Q C -0.538 175.512 176.000 0.083 0.000 1.003 246 Q CA -0.279 55.558 55.803 0.057 0.000 0.936 246 Q CB 0.565 29.295 28.738 -0.013 0.000 1.204 246 Q HN 0.586 nan 8.270 nan 0.000 0.524 247 D N -0.173 120.261 120.400 0.056 0.000 2.304 247 D HA 0.083 4.722 4.640 -0.002 0.000 0.250 247 D C 0.200 176.542 176.300 0.072 0.000 1.107 247 D CA -0.248 53.811 54.000 0.098 0.000 0.885 247 D CB 0.546 41.380 40.800 0.057 0.000 1.192 247 D HN 0.275 nan 8.370 nan 0.000 0.436 248 F N 1.196 121.121 119.950 -0.041 0.000 2.451 248 F HA -0.137 4.388 4.527 -0.002 0.000 0.299 248 F C 2.603 178.347 175.800 -0.095 0.000 1.101 248 F CA 0.761 58.712 58.000 -0.082 0.000 1.436 248 F CB -0.188 38.753 39.000 -0.098 0.000 1.074 248 F HN 0.366 nan 8.300 nan 0.000 0.553 249 S N -0.752 114.988 115.700 0.068 0.000 2.453 249 S HA -0.184 4.285 4.470 -0.002 0.000 0.231 249 S C 2.014 176.587 174.600 -0.045 0.000 1.005 249 S CA 0.883 59.087 58.200 0.007 0.000 0.949 249 S CB -0.413 62.796 63.200 0.015 0.000 0.774 249 S HN 0.451 nan 8.310 nan 0.000 0.510 250 K N 0.725 121.088 120.400 -0.063 0.000 2.243 250 K HA 0.128 4.447 4.320 -0.002 0.000 0.201 250 K C 1.679 178.182 176.600 -0.161 0.000 1.051 250 K CA 0.784 57.014 56.287 -0.095 0.000 0.970 250 K CB -0.004 32.449 32.500 -0.078 0.000 0.755 250 K HN 0.324 nan 8.250 nan 0.000 0.465 251 V N 0.755 120.523 119.914 -0.243 0.000 2.346 251 V HA -0.100 4.018 4.120 -0.002 0.000 0.244 251 V C 1.381 177.284 176.094 -0.318 0.000 1.037 251 V CA 1.324 63.411 62.300 -0.355 0.000 1.029 251 V CB 0.645 32.089 31.823 -0.632 0.000 0.663 251 V HN 0.306 nan 8.190 nan 0.000 0.454 252 V N -1.624 118.126 119.914 -0.274 0.000 2.666 252 V HA 0.469 4.588 4.120 -0.002 0.000 0.306 252 V C -2.553 173.437 176.094 -0.174 0.000 1.156 252 V CA -1.865 60.285 62.300 -0.249 0.000 1.274 252 V CB 0.088 31.721 31.823 -0.317 0.000 1.536 252 V HN 0.307 nan 8.190 nan 0.000 0.640 253 P HA 0.407 nan 4.420 nan 0.000 0.275 253 P C -2.590 174.655 177.300 -0.091 0.000 1.228 253 P CA -1.201 61.842 63.100 -0.095 0.000 0.786 253 P CB 1.093 32.748 31.700 -0.076 0.000 0.927 254 P HA 0.258 nan 4.420 nan 0.000 0.235 254 P C -0.453 176.825 177.300 -0.037 0.000 1.870 254 P CA -0.693 62.379 63.100 -0.047 0.000 1.086 254 P CB 0.121 31.802 31.700 -0.031 0.000 1.797 255 L N 2.418 123.599 121.223 -0.069 0.000 2.453 255 L HA 0.124 4.463 4.340 -0.002 0.000 0.272 255 L C 0.578 177.430 176.870 -0.029 0.000 1.182 255 L CA 0.355 55.156 54.840 -0.065 0.000 0.858 255 L CB -0.059 41.885 42.059 -0.191 0.000 1.120 255 L HN 0.158 nan 8.230 nan 0.000 0.474 256 D N 1.926 122.345 120.400 0.031 0.000 2.346 256 D HA -0.003 4.636 4.640 -0.002 0.000 0.249 256 D C 0.747 177.057 176.300 0.016 0.000 1.308 256 D CA -0.080 53.947 54.000 0.044 0.000 0.987 256 D CB 0.375 41.235 40.800 0.099 0.000 1.114 256 D HN 0.597 nan 8.370 nan 0.000 0.529 257 E N -0.766 119.452 120.200 0.031 0.000 2.107 257 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 257 E C 1.186 177.801 176.600 0.025 0.000 0.982 257 E CA 1.197 57.606 56.400 0.015 0.000 0.809 257 E CB -0.273 29.440 29.700 0.022 0.000 0.756 257 E HN 0.441 nan 8.360 nan 0.000 0.459 258 D N -0.552 119.902 120.400 0.090 0.000 2.084 258 D HA -0.109 4.530 4.640 -0.002 0.000 0.194 258 D C 1.874 178.131 176.300 -0.072 0.000 0.990 258 D CA 1.560 55.667 54.000 0.178 0.000 0.826 258 D CB -0.794 40.204 40.800 0.330 0.000 0.971 258 D HN 0.364 nan 8.370 nan 0.000 0.453 259 G N 0.879 109.497 108.800 -0.303 0.000 2.513 259 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.219 259 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.219 259 G C 1.748 176.386 174.900 -0.436 0.000 1.160 259 G CA 0.724 45.341 45.100 -0.805 0.000 0.767 259 G HN 0.243 nan 8.290 nan 0.000 0.571 260 R N -0.064 120.289 120.500 -0.245 0.000 2.090 260 R HA 0.026 4.365 4.340 -0.002 0.000 0.228 260 R C 2.937 179.094 176.300 -0.239 0.000 1.110 260 R CA 1.058 57.050 56.100 -0.180 0.000 0.973 260 R CB -0.434 29.825 30.300 -0.068 0.000 0.869 260 R HN 0.413 nan 8.270 nan 0.000 0.440 261 S N 1.276 116.879 115.700 -0.162 0.000 2.359 261 S HA -0.173 4.296 4.470 -0.002 0.000 0.223 261 S C 1.925 176.416 174.600 -0.183 0.000 1.039 261 S CA 1.405 59.543 58.200 -0.103 0.000 1.042 261 S CB -0.215 63.048 63.200 0.106 0.000 0.915 261 S HN 0.251 nan 8.310 nan 0.000 0.439 262 L N 1.302 122.298 121.223 -0.378 0.000 2.017 262 L HA 0.031 4.370 4.340 -0.002 0.000 0.208 262 L C 2.229 178.940 176.870 -0.264 0.000 1.073 262 L CA 1.910 56.424 54.840 -0.544 0.000 0.745 262 L CB -0.910 40.637 42.059 -0.853 0.000 0.894 262 L HN 0.467 nan 8.230 nan 0.000 0.432 263 L N -0.889 120.221 121.223 -0.188 0.000 2.042 263 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 263 L C 2.712 179.453 176.870 -0.215 0.000 1.076 263 L CA 2.157 56.939 54.840 -0.096 0.000 0.749 263 L CB -0.941 41.041 42.059 -0.128 0.000 0.893 263 L HN 0.509 nan 8.230 nan 0.000 0.432 264 S N -1.300 114.115 115.700 -0.475 0.000 2.382 264 S HA -0.234 4.235 4.470 -0.002 0.000 0.228 264 S C 1.929 176.136 174.600 -0.655 0.000 1.027 264 S CA 1.474 59.238 58.200 -0.727 0.000 0.991 264 S CB -0.265 62.370 63.200 -0.941 0.000 0.823 264 S HN 0.698 nan 8.310 nan 0.000 0.469 265 Q N -0.203 119.272 119.800 -0.542 0.000 2.224 265 Q HA 0.040 4.379 4.340 -0.002 0.000 0.203 265 Q C 2.146 177.947 176.000 -0.330 0.000 0.970 265 Q CA 1.311 56.761 55.803 -0.588 0.000 0.865 265 Q CB -0.181 28.428 28.738 -0.214 0.000 0.922 265 Q HN 0.628 nan 8.270 nan 0.000 0.445 266 M N -0.161 119.322 119.600 -0.195 0.000 2.419 266 M HA -0.028 4.451 4.480 -0.002 0.000 0.264 266 M C 1.326 177.589 176.300 -0.061 0.000 1.082 266 M CA 0.973 56.235 55.300 -0.062 0.000 1.119 266 M CB 0.274 32.860 32.600 -0.023 0.000 1.398 266 M HN 0.137 nan 8.290 nan 0.000 0.453 267 L N -1.499 119.626 121.223 -0.163 0.000 2.667 267 L HA 0.176 4.515 4.340 -0.002 0.000 0.232 267 L C 0.205 177.145 176.870 0.117 0.000 1.138 267 L CA -0.341 54.389 54.840 -0.182 0.000 0.921 267 L CB -0.736 41.141 42.059 -0.304 0.000 1.180 267 L HN 0.231 nan 8.230 nan 0.000 0.487 268 H N -0.997 118.115 119.070 0.070 0.000 3.115 268 H HA -0.120 4.435 4.556 -0.002 0.000 0.324 268 H C 0.620 175.975 175.328 0.044 0.000 1.007 268 H CA -0.099 55.975 56.048 0.043 0.000 1.385 268 H CB 0.768 30.541 29.762 0.019 0.000 1.351 268 H HN 0.023 nan 8.280 nan 0.000 0.592 269 Y N 0.945 121.324 120.300 0.132 0.000 2.089 269 Y HA -0.205 4.344 4.550 -0.002 0.000 0.282 269 Y C 1.482 176.768 175.900 -1.024 0.000 1.139 269 Y CA 1.489 59.431 58.100 -0.263 0.000 1.123 269 Y CB -0.143 38.299 38.460 -0.030 0.000 0.980 269 Y HN 0.650 nan 8.280 nan 0.000 0.493 270 D N 0.610 120.595 120.400 -0.692 0.000 2.371 270 D HA 0.025 4.664 4.640 -0.002 0.000 0.256 270 D C -2.024 174.031 176.300 -0.409 0.000 1.193 270 D CA -1.978 51.463 54.000 -0.932 0.000 0.881 270 D CB 1.288 41.861 40.800 -0.379 0.000 1.143 270 D HN 0.033 nan 8.370 nan 0.000 0.473 271 P HA -0.036 nan 4.420 nan 0.000 0.223 271 P C 0.510 177.808 177.300 -0.003 0.000 1.151 271 P CA 0.826 63.876 63.100 -0.083 0.000 0.787 271 P CB 0.255 31.957 31.700 0.002 0.000 0.788 272 N N -0.467 118.230 118.700 -0.005 0.000 2.396 272 N HA -0.062 4.677 4.740 -0.002 0.000 0.180 272 N C 1.446 176.972 175.510 0.027 0.000 1.028 272 N CA 0.814 53.881 53.050 0.028 0.000 0.893 272 N CB -0.275 38.238 38.487 0.043 0.000 0.967 272 N HN 0.175 nan 8.380 nan 0.000 0.440 273 K N 0.151 120.552 120.400 0.002 0.000 2.361 273 K HA 0.077 4.396 4.320 -0.002 0.000 0.196 273 K C 0.547 177.242 176.600 0.158 0.000 1.039 273 K CA -0.051 56.247 56.287 0.018 0.000 1.001 273 K CB 0.353 32.772 32.500 -0.136 0.000 0.795 273 K HN 0.096 nan 8.250 nan 0.000 0.495 274 R N 1.963 122.553 120.500 0.149 0.000 2.543 274 R HA 0.137 4.476 4.340 -0.002 0.000 0.277 274 R C -0.092 176.301 176.300 0.155 0.000 1.074 274 R CA -0.127 56.092 56.100 0.197 0.000 1.076 274 R CB 0.391 30.787 30.300 0.161 0.000 0.993 274 R HN 0.063 nan 8.270 nan 0.000 0.459 275 I N 3.215 123.865 120.570 0.134 0.000 2.813 275 I HA -0.066 4.103 4.170 -0.002 0.000 0.287 275 I C 0.354 176.546 176.117 0.124 0.000 1.196 275 I CA 0.404 61.776 61.300 0.120 0.000 1.421 275 I CB 0.836 38.894 38.000 0.097 0.000 1.365 275 I HN 0.849 nan 8.210 nan 0.000 0.591 276 S N 5.715 121.488 115.700 0.122 0.000 2.624 276 S HA 0.369 4.838 4.470 -0.002 0.000 0.263 276 S C 0.994 175.675 174.600 0.136 0.000 1.287 276 S CA -0.172 58.108 58.200 0.134 0.000 0.990 276 S CB 1.605 64.874 63.200 0.115 0.000 0.950 276 S HN 0.789 nan 8.310 nan 0.000 0.561 277 A N 1.154 124.066 122.820 0.154 0.000 1.898 277 A HA -0.060 4.259 4.320 -0.002 0.000 0.216 277 A C 2.177 179.791 177.584 0.050 0.000 1.181 277 A CA 1.697 53.787 52.037 0.089 0.000 0.620 277 A CB -0.952 18.078 19.000 0.049 0.000 0.819 277 A HN 0.942 nan 8.150 nan 0.000 0.442 278 K N -0.331 120.105 120.400 0.061 0.000 2.026 278 K HA -0.104 4.215 4.320 -0.002 0.000 0.208 278 K C 2.156 178.803 176.600 0.079 0.000 1.048 278 K CA 1.301 57.616 56.287 0.048 0.000 0.929 278 K CB -0.338 32.190 32.500 0.047 0.000 0.713 278 K HN 0.360 nan 8.250 nan 0.000 0.439 279 A N 0.880 123.760 122.820 0.101 0.000 1.933 279 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 279 A C 2.280 179.974 177.584 0.183 0.000 1.175 279 A CA 1.794 53.907 52.037 0.128 0.000 0.628 279 A CB -0.730 18.343 19.000 0.121 0.000 0.814 279 A HN 0.490 nan 8.150 nan 0.000 0.444 280 A N -0.165 122.764 122.820 0.182 0.000 1.933 280 A HA -0.040 4.279 4.320 -0.002 0.000 0.218 280 A C 2.083 179.896 177.584 0.382 0.000 1.175 280 A CA 1.405 53.599 52.037 0.262 0.000 0.628 280 A CB -0.599 18.520 19.000 0.198 0.000 0.814 280 A HN 0.483 nan 8.150 nan 0.000 0.444 281 L N -1.005 120.333 121.223 0.192 0.000 2.187 281 L HA -0.197 4.142 4.340 -0.002 0.000 0.213 281 L C 2.708 179.783 176.870 0.342 0.000 1.100 281 L CA 1.001 55.921 54.840 0.133 0.000 0.765 281 L CB -0.331 41.685 42.059 -0.072 0.000 0.904 281 L HN 0.444 nan 8.230 nan 0.000 0.437 282 A N -2.386 120.610 122.820 0.293 0.000 2.251 282 A HA -0.038 4.281 4.320 -0.002 0.000 0.209 282 A C 0.972 178.734 177.584 0.297 0.000 1.187 282 A CA -0.120 52.070 52.037 0.255 0.000 0.823 282 A CB -0.555 18.542 19.000 0.161 0.000 0.846 282 A HN 0.308 nan 8.150 nan 0.000 0.486 283 H N 0.822 120.073 119.070 0.303 0.000 2.790 283 H HA 0.105 4.660 4.556 -0.002 0.000 0.358 283 H C -1.688 173.754 175.328 0.190 0.000 1.103 283 H CA -1.062 55.117 56.048 0.218 0.000 1.426 283 H CB 1.245 31.128 29.762 0.202 0.000 1.424 283 H HN 0.036 nan 8.280 nan 0.000 0.599 284 P HA -0.155 nan 4.420 nan 0.000 0.223 284 P C 1.513 178.924 177.300 0.184 0.000 1.151 284 P CA 0.638 63.778 63.100 0.067 0.000 0.787 284 P CB -0.198 31.462 31.700 -0.068 0.000 0.788 285 F N 0.380 120.430 119.950 0.166 0.000 2.192 285 F HA -0.179 4.347 4.527 -0.002 0.000 0.301 285 F C 1.481 177.064 175.800 -0.361 0.000 1.079 285 F CA 1.379 59.273 58.000 -0.177 0.000 1.303 285 F CB -0.760 37.953 39.000 -0.479 0.000 1.024 285 F HN -0.217 nan 8.300 nan 0.000 0.494 286 F N -0.228 119.776 119.950 0.090 0.000 2.797 286 F HA 0.081 4.607 4.527 -0.002 0.000 0.302 286 F C 2.154 177.848 175.800 -0.178 0.000 1.130 286 F CA 0.182 58.095 58.000 -0.146 0.000 1.387 286 F CB -1.148 37.850 39.000 -0.003 0.000 1.107 286 F HN -0.049 nan 8.300 nan 0.000 0.577 287 Q N 1.258 121.068 119.800 0.017 0.000 2.156 287 Q HA -0.243 4.096 4.340 -0.002 0.000 0.211 287 Q C 1.002 176.962 176.000 -0.067 0.000 0.995 287 Q CA 2.177 57.975 55.803 -0.009 0.000 0.877 287 Q CB -0.297 28.434 28.738 -0.011 0.000 0.920 287 Q HN 0.449 nan 8.270 nan 0.000 0.416 288 D N -1.651 118.676 120.400 -0.122 0.000 2.772 288 D HA 0.105 4.744 4.640 -0.002 0.000 0.272 288 D C -0.596 175.598 176.300 -0.176 0.000 1.314 288 D CA -0.302 53.620 54.000 -0.130 0.000 0.835 288 D CB -0.343 40.388 40.800 -0.116 0.000 1.080 288 D HN -0.041 nan 8.370 nan 0.000 0.482 289 V N 0.895 120.674 119.914 -0.225 0.000 2.811 289 V HA 0.452 4.571 4.120 -0.002 0.000 0.302 289 V C 1.194 177.152 176.094 -0.226 0.000 1.063 289 V CA 0.272 62.398 62.300 -0.291 0.000 1.088 289 V CB 0.958 32.423 31.823 -0.597 0.000 0.982 289 V HN 0.606 nan 8.190 nan 0.000 0.485 290 T N 0.760 115.211 114.554 -0.172 0.000 2.669 290 T HA 0.573 4.922 4.350 -0.002 0.000 0.283 290 T C -0.689 173.967 174.700 -0.074 0.000 1.019 290 T CA -0.917 61.118 62.100 -0.109 0.000 1.039 290 T CB 2.021 70.840 68.868 -0.082 0.000 1.374 290 T HN 0.534 nan 8.240 nan 0.000 0.523 291 K N 1.832 122.207 120.400 -0.041 0.000 2.827 291 K HA 0.422 4.741 4.320 -0.002 0.000 0.186 291 K C -2.729 173.860 176.600 -0.017 0.000 1.093 291 K CA -1.542 54.739 56.287 -0.011 0.000 0.993 291 K CB 0.548 33.056 32.500 0.013 0.000 1.199 291 K HN 0.431 nan 8.250 nan 0.000 0.598 292 P HA 0.008 nan 4.420 nan 0.000 0.272 292 P C -0.694 176.595 177.300 -0.018 0.000 1.230 292 P CA -0.650 62.431 63.100 -0.032 0.000 0.788 292 P CB 0.795 32.464 31.700 -0.052 0.000 0.949 293 V N -0.306 119.608 119.914 0.001 0.000 2.383 293 V HA 0.490 4.609 4.120 -0.002 0.000 0.275 293 V C -2.078 174.037 176.094 0.034 0.000 1.036 293 V CA -2.089 60.218 62.300 0.012 0.000 0.889 293 V CB 0.375 32.205 31.823 0.011 0.000 0.985 293 V HN 0.471 nan 8.190 nan 0.000 0.459 294 P HA 0.091 nan 4.420 nan 0.000 0.269 294 P C -0.502 176.879 177.300 0.136 0.000 1.215 294 P CA 0.022 63.184 63.100 0.103 0.000 0.780 294 P CB 0.380 32.033 31.700 -0.079 0.000 0.898 295 H N 3.853 123.022 119.070 0.164 0.000 2.911 295 H HA 0.301 4.855 4.556 -0.002 0.000 0.273 295 H C -0.757 174.690 175.328 0.198 0.000 1.157 295 H CA -0.512 55.617 56.048 0.135 0.000 1.402 295 H CB -0.211 29.617 29.762 0.110 0.000 1.463 295 H HN 0.175 nan 8.280 nan 0.000 0.475 296 L N 3.339 124.475 121.223 -0.144 0.000 2.341 296 L HA 0.573 4.912 4.340 -0.002 0.000 0.278 296 L C -0.309 176.440 176.870 -0.202 0.000 1.005 296 L CA -1.148 53.657 54.840 -0.060 0.000 0.818 296 L CB 1.405 43.431 42.059 -0.054 0.000 1.259 296 L HN 0.250 nan 8.230 nan 0.000 0.418 297 R N 2.970 123.427 120.500 -0.072 0.000 2.295 297 R HA 0.785 5.124 4.340 -0.002 0.000 0.324 297 R C -1.163 175.140 176.300 0.005 0.000 0.968 297 R CA -0.528 55.538 56.100 -0.056 0.000 0.837 297 R CB 0.448 30.768 30.300 0.032 0.000 1.133 297 R HN 0.898 nan 8.270 nan 0.000 0.450 298 L N 0.000 121.217 121.223 -0.010 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 298 L CA 0.000 54.859 54.840 0.032 0.000 0.813 298 L CB 0.000 42.061 42.059 0.003 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502