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 2buf_1_J DATA FIRST_RESID 2 DATA SEQUENCE TLSRDDAAQV AKVLSEALPY IRRFVGKTLV IKYGGNAMES EELKAGFARD DATA SEQUENCE VVLMKAVGIN PVVVHGGGPQ IGDLLKRLSI ESHFIDGMRV TDAATMDVVE DATA SEQUENCE MVLGGQVNKD IVNLINRHGG SAIGLTGKDA ELIRAKKLXX XXXXXXXXXX DATA SEQUENCE XXXXXGHVGE VTGVNVGLLN MLVKGDFIPV IAPIGVGSNG ESYNINADLV DATA SEQUENCE AGKVAEALKA EKLMLLTNIA GLMDKQGQVL TGLSTEQVNE LIADGTIYGG DATA SEQUENCE MLPKIRCALE AVQGGVTSAH IIDGRVPNAV LLEIFTDSGV GTLISNR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 L N 1.768 122.989 121.223 -0.003 0.000 4.429 3 L HA 0.373 4.713 4.340 0.000 0.000 0.224 3 L C -0.152 176.716 176.870 -0.003 0.000 1.075 3 L CA -0.106 54.732 54.840 -0.004 0.000 1.418 3 L CB -0.210 41.847 42.059 -0.004 0.000 1.814 3 L HN 0.880 nan 8.230 nan 0.000 0.723 4 S N 1.614 117.312 115.700 -0.004 0.000 2.624 4 S HA 0.555 5.025 4.470 0.000 0.000 0.263 4 S C 1.114 175.712 174.600 -0.004 0.000 1.287 4 S CA -0.092 58.106 58.200 -0.003 0.000 0.990 4 S CB 1.672 64.870 63.200 -0.003 0.000 0.950 4 S HN 0.695 nan 8.310 nan 0.000 0.561 5 R N 0.267 120.765 120.500 -0.003 0.000 2.051 5 R HA -0.032 4.308 4.340 0.000 0.000 0.225 5 R C 1.592 177.890 176.300 -0.004 0.000 1.155 5 R CA 1.520 57.618 56.100 -0.003 0.000 0.945 5 R CB -0.648 29.650 30.300 -0.002 0.000 0.840 5 R HN 0.742 nan 8.270 nan 0.000 0.432 6 D N 0.728 121.126 120.400 -0.003 0.000 3.048 6 D HA -0.242 4.398 4.640 0.000 0.000 0.192 6 D C 1.030 177.327 176.300 -0.004 0.000 1.125 6 D CA 1.933 55.931 54.000 -0.003 0.000 0.878 6 D CB -0.342 40.456 40.800 -0.003 0.000 0.924 6 D HN 0.339 nan 8.370 nan 0.000 0.496 7 D N -1.037 119.360 120.400 -0.006 0.000 2.360 7 D HA 0.187 4.827 4.640 0.000 0.000 0.210 7 D C 1.579 177.874 176.300 -0.009 0.000 1.047 7 D CA 0.495 54.490 54.000 -0.008 0.000 0.854 7 D CB 0.091 40.886 40.800 -0.009 0.000 0.936 7 D HN 0.225 nan 8.370 nan 0.000 0.514 8 A N 0.536 123.351 122.820 -0.008 0.000 2.132 8 A HA 0.322 4.642 4.320 0.000 0.000 0.213 8 A C 2.108 179.689 177.584 -0.006 0.000 1.154 8 A CA 0.971 53.003 52.037 -0.008 0.000 0.753 8 A CB 0.046 19.042 19.000 -0.006 0.000 0.826 8 A HN 0.180 nan 8.150 nan 0.000 0.469 9 A N -1.375 121.442 122.820 -0.005 0.000 1.984 9 A HA 0.027 4.347 4.320 0.000 0.000 0.214 9 A C 2.078 179.660 177.584 -0.004 0.000 1.173 9 A CA 0.895 52.930 52.037 -0.003 0.000 0.673 9 A CB -0.241 18.758 19.000 -0.002 0.000 0.830 9 A HN 0.367 nan 8.150 nan 0.000 0.453 10 Q N 0.070 119.867 119.800 -0.006 0.000 1.990 10 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 10 Q C 2.354 178.348 176.000 -0.009 0.000 0.980 10 Q CA 1.682 57.480 55.803 -0.007 0.000 0.832 10 Q CB -0.825 27.907 28.738 -0.010 0.000 0.897 10 Q HN 0.406 nan 8.270 nan 0.000 0.427 11 V N 1.563 121.469 119.914 -0.013 0.000 2.220 11 V HA -0.382 3.738 4.120 0.000 0.000 0.250 11 V C 2.453 178.542 176.094 -0.008 0.000 1.056 11 V CA 2.284 64.574 62.300 -0.016 0.000 1.016 11 V CB -1.396 30.417 31.823 -0.017 0.000 0.639 11 V HN 0.446 nan 8.190 nan 0.000 0.446 12 A N -0.211 122.607 122.820 -0.004 0.000 1.882 12 A HA -0.383 3.937 4.320 0.000 0.000 0.220 12 A C 2.230 179.818 177.584 0.006 0.000 1.253 12 A CA 2.890 54.929 52.037 0.002 0.000 0.664 12 A CB -0.755 18.246 19.000 0.002 0.000 0.838 12 A HN 0.609 nan 8.150 nan 0.000 0.460 13 K N -0.922 119.481 120.400 0.004 0.000 2.044 13 K HA -0.117 4.203 4.320 0.000 0.000 0.210 13 K C 1.846 178.452 176.600 0.010 0.000 1.049 13 K CA 1.591 57.882 56.287 0.007 0.000 0.927 13 K CB -0.544 31.959 32.500 0.004 0.000 0.713 13 K HN 0.336 nan 8.250 nan 0.000 0.443 14 V N 1.474 121.390 119.914 0.003 0.000 2.720 14 V HA -0.193 3.927 4.120 0.000 0.000 0.256 14 V C 2.042 178.143 176.094 0.012 0.000 1.082 14 V CA 1.227 63.528 62.300 0.001 0.000 1.101 14 V CB -0.286 31.526 31.823 -0.019 0.000 0.693 14 V HN 0.255 nan 8.190 nan 0.000 0.479 15 L N -0.998 120.235 121.223 0.017 0.000 2.221 15 L HA 0.085 4.425 4.340 0.000 0.000 0.202 15 L C 2.435 179.343 176.870 0.063 0.000 1.074 15 L CA 1.633 56.499 54.840 0.043 0.000 0.795 15 L CB -0.386 41.693 42.059 0.033 0.000 0.960 15 L HN 0.156 nan 8.230 nan 0.000 0.458 16 S N 0.304 116.028 115.700 0.041 0.000 2.365 16 S HA -0.248 4.222 4.470 0.000 0.000 0.221 16 S C 1.616 176.244 174.600 0.048 0.000 1.037 16 S CA 1.967 60.190 58.200 0.038 0.000 1.060 16 S CB -0.442 62.773 63.200 0.025 0.000 0.974 16 S HN 0.584 nan 8.310 nan 0.000 0.427 17 E N 0.908 121.134 120.200 0.043 0.000 2.455 17 E HA -0.070 4.280 4.350 0.000 0.000 0.202 17 E C 1.608 178.255 176.600 0.077 0.000 1.045 17 E CA 0.714 57.143 56.400 0.048 0.000 0.872 17 E CB -0.147 29.575 29.700 0.037 0.000 0.792 17 E HN 0.513 nan 8.360 nan 0.000 0.542 18 A N 0.434 123.318 122.820 0.107 0.000 2.252 18 A HA 0.066 4.387 4.320 0.000 0.000 0.213 18 A C 1.827 179.514 177.584 0.172 0.000 1.188 18 A CA -0.204 51.952 52.037 0.198 0.000 0.863 18 A CB 0.033 19.196 19.000 0.272 0.000 0.893 18 A HN 0.157 nan 8.150 nan 0.000 0.495 19 L N 0.557 121.842 121.223 0.104 0.000 2.197 19 L HA -0.098 4.242 4.340 0.000 0.000 0.215 19 L C -0.872 176.012 176.870 0.023 0.000 1.095 19 L CA 2.010 56.886 54.840 0.060 0.000 0.764 19 L CB -1.011 41.073 42.059 0.042 0.000 0.897 19 L HN 0.173 nan 8.230 nan 0.000 0.436 20 P HA -0.203 nan 4.420 nan 0.000 0.213 20 P C 1.881 179.163 177.300 -0.030 0.000 1.170 20 P CA 2.744 65.844 63.100 -0.000 0.000 0.893 20 P CB -0.315 31.395 31.700 0.016 0.000 0.784 21 Y N -0.025 120.248 120.300 -0.045 0.000 2.333 21 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 21 Y C 2.299 178.111 175.900 -0.148 0.000 1.144 21 Y CA 1.274 59.317 58.100 -0.095 0.000 1.228 21 Y CB -1.905 36.449 38.460 -0.178 0.000 0.985 21 Y HN -0.126 nan 8.280 nan 0.000 0.542 22 I N -0.138 120.320 120.570 -0.186 0.000 2.118 22 I HA -0.331 3.839 4.170 0.000 0.000 0.241 22 I C 2.243 178.337 176.117 -0.039 0.000 1.070 22 I CA 1.764 62.981 61.300 -0.138 0.000 1.327 22 I CB -0.435 37.547 38.000 -0.030 0.000 1.034 22 I HN 0.299 nan 8.210 nan 0.000 0.405 23 R N 1.365 121.844 120.500 -0.035 0.000 2.339 23 R HA -0.062 4.278 4.340 0.000 0.000 0.199 23 R C 1.865 178.120 176.300 -0.075 0.000 1.018 23 R CA 0.404 56.483 56.100 -0.036 0.000 1.036 23 R CB -0.466 29.814 30.300 -0.034 0.000 0.899 23 R HN 0.601 nan 8.270 nan 0.000 0.473 24 R N -1.187 119.241 120.500 -0.119 0.000 2.280 24 R HA 0.105 4.445 4.340 0.000 0.000 0.195 24 R C 0.549 176.544 176.300 -0.508 0.000 0.935 24 R CA 0.580 56.488 56.100 -0.321 0.000 1.033 24 R CB 0.098 30.135 30.300 -0.438 0.000 0.964 24 R HN 0.074 nan 8.270 nan 0.000 0.489 25 F N -0.325 119.578 119.950 -0.078 0.000 2.728 25 F HA 0.258 4.785 4.527 0.000 0.000 0.314 25 F C 1.699 177.466 175.800 -0.056 0.000 1.094 25 F CA -0.535 57.426 58.000 -0.065 0.000 1.217 25 F CB 0.601 39.552 39.000 -0.082 0.000 1.056 25 F HN -0.282 nan 8.300 nan 0.000 0.577 26 V N 0.703 120.669 119.914 0.088 0.000 2.592 26 V HA -0.353 3.767 4.120 0.000 0.000 0.262 26 V C 2.224 178.336 176.094 0.031 0.000 1.108 26 V CA 2.376 64.701 62.300 0.042 0.000 1.121 26 V CB -1.133 30.695 31.823 0.008 0.000 0.689 26 V HN 0.566 nan 8.190 nan 0.000 0.479 27 G N -1.772 107.048 108.800 0.032 0.000 2.645 27 G HA2 0.050 4.011 3.960 0.000 0.000 0.207 27 G HA3 0.050 4.011 3.960 0.000 0.000 0.207 27 G C 0.725 175.648 174.900 0.037 0.000 1.145 27 G CA -0.136 44.977 45.100 0.022 0.000 0.831 27 G HN 0.334 nan 8.290 nan 0.000 0.563 28 K N 1.224 121.661 120.400 0.062 0.000 2.138 28 K HA 0.461 4.781 4.320 0.000 0.000 0.251 28 K C 0.099 176.740 176.600 0.068 0.000 1.015 28 K CA -0.256 56.074 56.287 0.071 0.000 0.917 28 K CB 0.495 33.051 32.500 0.092 0.000 1.021 28 K HN 0.069 nan 8.250 nan 0.000 0.485 29 T N 2.345 116.930 114.554 0.052 0.000 2.869 29 T HA 0.383 4.734 4.350 0.000 0.000 0.295 29 T C -0.106 174.614 174.700 0.034 0.000 0.987 29 T CA -0.369 61.753 62.100 0.037 0.000 1.109 29 T CB 0.239 69.127 68.868 0.033 0.000 0.932 29 T HN 0.239 nan 8.240 nan 0.000 0.518 30 L N 3.296 124.524 121.223 0.009 0.000 2.388 30 L HA 0.366 4.706 4.340 0.000 0.000 0.267 30 L C -0.465 176.407 176.870 0.002 0.000 0.995 30 L CA -0.939 53.891 54.840 -0.015 0.000 0.864 30 L CB 1.529 43.539 42.059 -0.082 0.000 1.216 30 L HN 0.409 nan 8.230 nan 0.000 0.430 31 V N 5.160 125.086 119.914 0.020 0.000 2.397 31 V HA 0.199 4.319 4.120 0.000 0.000 0.262 31 V C 0.328 176.455 176.094 0.055 0.000 1.047 31 V CA 0.238 62.562 62.300 0.039 0.000 1.003 31 V CB 0.422 32.268 31.823 0.038 0.000 1.037 31 V HN 0.457 nan 8.190 nan 0.000 0.480 32 I N 5.683 126.310 120.570 0.095 0.000 2.355 32 I HA 0.431 4.601 4.170 0.000 0.000 0.288 32 I C 0.178 176.412 176.117 0.195 0.000 0.999 32 I CA -0.542 60.853 61.300 0.159 0.000 1.163 32 I CB 1.405 39.563 38.000 0.263 0.000 1.316 32 I HN 0.348 nan 8.210 nan 0.000 0.454 33 K N 7.486 127.966 120.400 0.134 0.000 2.264 33 K HA 0.268 4.588 4.320 0.000 0.000 0.277 33 K C -1.574 175.071 176.600 0.075 0.000 1.067 33 K CA -0.235 56.113 56.287 0.102 0.000 0.900 33 K CB 0.832 33.360 32.500 0.046 0.000 1.124 33 K HN 0.548 nan 8.250 nan 0.000 0.469 34 Y N 2.627 122.866 120.300 -0.103 0.000 2.679 34 Y HA 0.555 5.105 4.550 0.000 0.000 0.331 34 Y C 0.463 176.254 175.900 -0.182 0.000 1.183 34 Y CA 0.968 58.868 58.100 -0.334 0.000 1.290 34 Y CB 1.294 39.258 38.460 -0.826 0.000 1.489 34 Y HN 0.859 nan 8.280 nan 0.000 0.583 35 G N -0.122 108.342 108.800 -0.560 0.000 2.661 35 G HA2 0.451 4.411 3.960 0.000 0.000 0.685 35 G HA3 0.451 4.411 3.960 0.000 0.000 0.685 35 G C -0.295 174.448 174.900 -0.262 0.000 1.298 35 G CA -0.261 44.719 45.100 -0.199 0.000 0.855 35 G HN 2.146 nan 8.290 nan 0.000 0.560 36 G N -0.587 108.130 108.800 -0.137 0.000 2.298 36 G HA2 0.379 4.339 3.960 0.000 0.000 0.309 36 G HA3 0.379 4.339 3.960 0.000 0.000 0.309 36 G C 0.471 175.303 174.900 -0.114 0.000 1.279 36 G CA 0.654 45.676 45.100 -0.131 0.000 1.042 36 G HN 1.612 nan 8.290 nan 0.000 0.480 37 N N 0.499 119.134 118.700 -0.108 0.000 2.141 37 N HA 0.182 4.922 4.740 0.000 0.000 0.187 37 N C 2.695 178.157 175.510 -0.081 0.000 1.068 37 N CA 1.947 54.947 53.050 -0.084 0.000 0.906 37 N CB -1.282 37.160 38.487 -0.074 0.000 1.069 37 N HN 1.401 nan 8.380 nan 0.000 0.461 38 A N 1.637 124.409 122.820 -0.080 0.000 2.009 38 A HA -0.210 4.111 4.320 0.000 0.000 0.222 38 A C 2.042 179.581 177.584 -0.075 0.000 1.175 38 A CA 1.948 53.945 52.037 -0.067 0.000 0.651 38 A CB -1.070 17.890 19.000 -0.067 0.000 0.815 38 A HN 0.433 nan 8.150 nan 0.000 0.459 39 M N 0.040 119.563 119.600 -0.128 0.000 2.706 39 M HA -0.151 4.329 4.480 0.000 0.000 0.253 39 M C 1.068 177.343 176.300 -0.041 0.000 1.063 39 M CA 1.375 56.584 55.300 -0.152 0.000 1.067 39 M CB -0.921 31.452 32.600 -0.379 0.000 1.423 39 M HN 0.617 nan 8.290 nan 0.000 0.530 40 E N 0.132 120.313 120.200 -0.032 0.000 2.510 40 E HA -0.016 4.334 4.350 0.000 0.000 0.202 40 E C 0.737 177.347 176.600 0.016 0.000 1.072 40 E CA 0.259 56.657 56.400 -0.004 0.000 0.883 40 E CB -0.153 29.539 29.700 -0.012 0.000 0.818 40 E HN 0.214 nan 8.360 nan 0.000 0.548 41 S N 0.358 116.072 115.700 0.024 0.000 2.592 41 S HA -0.029 4.441 4.470 0.000 0.000 0.271 41 S C 1.082 175.715 174.600 0.055 0.000 1.326 41 S CA -0.505 57.716 58.200 0.034 0.000 1.024 41 S CB 1.166 64.385 63.200 0.031 0.000 0.921 41 S HN 0.417 nan 8.310 nan 0.000 0.527 42 E N 2.452 122.678 120.200 0.043 0.000 2.031 42 E HA -0.212 4.138 4.350 0.000 0.000 0.193 42 E C 1.268 177.907 176.600 0.065 0.000 0.994 42 E CA 1.786 58.215 56.400 0.047 0.000 0.800 42 E CB -0.209 29.511 29.700 0.034 0.000 0.752 42 E HN 0.833 nan 8.360 nan 0.000 0.447 43 E N 0.755 120.991 120.200 0.060 0.000 2.150 43 E HA -0.124 4.226 4.350 0.000 0.000 0.193 43 E C 2.232 178.888 176.600 0.094 0.000 0.985 43 E CA 0.906 57.346 56.400 0.067 0.000 0.814 43 E CB -0.071 29.657 29.700 0.048 0.000 0.752 43 E HN 0.319 nan 8.360 nan 0.000 0.466 44 L N 0.857 122.144 121.223 0.107 0.000 1.994 44 L HA -0.187 4.154 4.340 0.000 0.000 0.208 44 L C 2.286 179.321 176.870 0.276 0.000 1.071 44 L CA 1.363 56.303 54.840 0.167 0.000 0.745 44 L CB -0.404 41.730 42.059 0.125 0.000 0.892 44 L HN 0.093 nan 8.230 nan 0.000 0.431 45 K N 0.066 120.606 120.400 0.233 0.000 2.057 45 K HA -0.106 4.214 4.320 0.000 0.000 0.206 45 K C 2.237 178.905 176.600 0.112 0.000 1.050 45 K CA 1.276 57.648 56.287 0.140 0.000 0.935 45 K CB -0.254 32.303 32.500 0.095 0.000 0.715 45 K HN 0.250 nan 8.250 nan 0.000 0.439 46 A N 1.616 124.508 122.820 0.121 0.000 1.883 46 A HA -0.140 4.180 4.320 0.000 0.000 0.217 46 A C 2.478 180.126 177.584 0.107 0.000 1.186 46 A CA 2.153 54.282 52.037 0.154 0.000 0.624 46 A CB -1.376 17.709 19.000 0.142 0.000 0.822 46 A HN 0.430 nan 8.150 nan 0.000 0.444 47 G N -1.329 107.519 108.800 0.081 0.000 2.446 47 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 47 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 47 G C 1.472 176.390 174.900 0.030 0.000 1.168 47 G CA 1.187 46.301 45.100 0.024 0.000 0.771 47 G HN 0.515 nan 8.290 nan 0.000 0.551 48 F N 2.631 122.545 119.950 -0.059 0.000 2.161 48 F HA -0.013 4.515 4.527 0.000 0.000 0.300 48 F C 2.718 178.422 175.800 -0.160 0.000 1.089 48 F CA 1.172 59.101 58.000 -0.118 0.000 1.282 48 F CB -0.324 38.470 39.000 -0.343 0.000 1.010 48 F HN 0.238 nan 8.300 nan 0.000 0.485 49 A N 1.634 124.382 122.820 -0.120 0.000 1.858 49 A HA -0.231 4.089 4.320 0.000 0.000 0.216 49 A C 2.352 179.824 177.584 -0.187 0.000 1.190 49 A CA 2.070 54.028 52.037 -0.132 0.000 0.617 49 A CB -0.908 18.172 19.000 0.132 0.000 0.827 49 A HN 0.590 nan 8.150 nan 0.000 0.443 50 R N -0.847 119.456 120.500 -0.329 0.000 2.148 50 R HA -0.092 4.248 4.340 0.000 0.000 0.227 50 R C 0.986 177.124 176.300 -0.270 0.000 1.103 50 R CA 1.566 57.388 56.100 -0.463 0.000 0.983 50 R CB -0.589 29.247 30.300 -0.773 0.000 0.874 50 R HN 0.308 nan 8.270 nan 0.000 0.451 51 D N 1.002 121.254 120.400 -0.246 0.000 2.117 51 D HA -0.089 4.551 4.640 0.000 0.000 0.198 51 D C 1.991 178.156 176.300 -0.225 0.000 0.982 51 D CA 0.984 54.870 54.000 -0.191 0.000 0.828 51 D CB -0.154 40.563 40.800 -0.138 0.000 0.967 51 D HN 0.058 nan 8.370 nan 0.000 0.464 52 V N 0.513 120.204 119.914 -0.371 0.000 2.626 52 V HA -0.163 3.957 4.120 0.000 0.000 0.252 52 V C 2.317 178.292 176.094 -0.198 0.000 1.067 52 V CA 0.928 63.014 62.300 -0.357 0.000 1.081 52 V CB 0.078 31.564 31.823 -0.561 0.000 0.686 52 V HN 0.036 nan 8.190 nan 0.000 0.468 53 V N -0.750 119.067 119.914 -0.161 0.000 2.488 53 V HA -0.135 3.985 4.120 0.000 0.000 0.246 53 V C 2.260 178.308 176.094 -0.076 0.000 1.046 53 V CA 1.462 63.707 62.300 -0.092 0.000 1.053 53 V CB -0.370 31.423 31.823 -0.051 0.000 0.679 53 V HN 0.503 nan 8.190 nan 0.000 0.458 54 L N 0.086 121.256 121.223 -0.089 0.000 1.970 54 L HA -0.201 4.139 4.340 0.000 0.000 0.212 54 L C 2.343 179.204 176.870 -0.015 0.000 1.071 54 L CA 2.180 56.991 54.840 -0.048 0.000 0.751 54 L CB -0.700 41.324 42.059 -0.058 0.000 0.889 54 L HN 0.228 nan 8.230 nan 0.000 0.432 55 M N -1.075 118.507 119.600 -0.030 0.000 2.255 55 M HA -0.279 4.201 4.480 0.000 0.000 0.259 55 M C 2.143 178.426 176.300 -0.029 0.000 1.071 55 M CA 1.861 57.147 55.300 -0.023 0.000 1.074 55 M CB -0.295 32.262 32.600 -0.071 0.000 1.384 55 M HN 0.180 nan 8.290 nan 0.000 0.415 56 K N 0.451 120.826 120.400 -0.042 0.000 2.098 56 K HA 0.077 4.397 4.320 0.000 0.000 0.203 56 K C 1.742 178.324 176.600 -0.030 0.000 1.051 56 K CA 1.420 57.682 56.287 -0.041 0.000 0.957 56 K CB -0.270 32.197 32.500 -0.056 0.000 0.738 56 K HN 0.211 nan 8.250 nan 0.000 0.447 57 A N 0.050 122.856 122.820 -0.023 0.000 2.119 57 A HA -0.001 4.319 4.320 0.000 0.000 0.217 57 A C 1.940 179.522 177.584 -0.004 0.000 1.153 57 A CA 1.140 53.166 52.037 -0.017 0.000 0.692 57 A CB -0.365 18.627 19.000 -0.014 0.000 0.799 57 A HN 0.115 nan 8.150 nan 0.000 0.458 58 V N -1.269 118.649 119.914 0.007 0.000 2.871 58 V HA 0.166 4.286 4.120 0.000 0.000 0.256 58 V C 2.001 178.101 176.094 0.009 0.000 1.082 58 V CA 1.508 63.822 62.300 0.022 0.000 1.105 58 V CB -0.573 31.277 31.823 0.045 0.000 0.713 58 V HN 0.973 nan 8.190 nan 0.000 0.473 59 G N -0.128 108.671 108.800 -0.001 0.000 2.211 59 G HA2 -0.175 3.785 3.960 0.000 0.000 0.201 59 G HA3 -0.175 3.785 3.960 0.000 0.000 0.201 59 G C 0.107 175.010 174.900 0.005 0.000 0.997 59 G CA -0.081 45.019 45.100 -0.001 0.000 0.652 59 G HN 0.430 nan 8.290 nan 0.000 0.500 60 I N 1.096 121.667 120.570 0.002 0.000 2.764 60 I HA 0.341 4.511 4.170 0.000 0.000 0.294 60 I C -0.251 175.859 176.117 -0.011 0.000 1.045 60 I CA -0.728 60.574 61.300 0.002 0.000 1.340 60 I CB 0.797 38.778 38.000 -0.031 0.000 1.436 60 I HN -0.059 nan 8.210 nan 0.000 0.567 61 N N 4.818 123.515 118.700 -0.004 0.000 2.696 61 N HA 0.319 5.059 4.740 0.000 0.000 0.246 61 N C -2.582 172.921 175.510 -0.011 0.000 1.057 61 N CA -1.384 51.663 53.050 -0.006 0.000 0.867 61 N CB 1.087 39.579 38.487 0.008 0.000 1.141 61 N HN 0.299 nan 8.380 nan 0.000 0.517 62 P HA 0.200 nan 4.420 nan 0.000 0.279 62 P C -0.574 176.727 177.300 0.000 0.000 1.239 62 P CA -0.343 62.739 63.100 -0.030 0.000 0.789 62 P CB 1.685 33.341 31.700 -0.073 0.000 0.933 63 V N 4.245 124.171 119.914 0.020 0.000 2.462 63 V HA 0.128 4.248 4.120 0.000 0.000 0.288 63 V C 0.115 176.250 176.094 0.068 0.000 1.020 63 V CA -0.671 61.653 62.300 0.041 0.000 0.857 63 V CB 2.014 33.859 31.823 0.038 0.000 1.013 63 V HN 0.278 nan 8.190 nan 0.000 0.431 64 V N 5.705 125.674 119.914 0.091 0.000 2.509 64 V HA 0.571 4.691 4.120 0.000 0.000 0.284 64 V C -0.069 176.097 176.094 0.121 0.000 1.047 64 V CA -0.533 61.861 62.300 0.156 0.000 0.952 64 V CB 1.728 33.683 31.823 0.219 0.000 0.988 64 V HN 0.509 nan 8.190 nan 0.000 0.469 65 V N 4.775 124.760 119.914 0.120 0.000 2.525 65 V HA 0.507 4.627 4.120 0.000 0.000 0.299 65 V C -0.763 175.364 176.094 0.055 0.000 1.034 65 V CA -0.603 61.703 62.300 0.010 0.000 0.863 65 V CB 1.741 33.565 31.823 0.002 0.000 0.999 65 V HN 1.188 nan 8.190 nan 0.000 0.423 66 H N 2.032 121.151 119.070 0.083 0.000 2.690 66 H HA 0.902 5.458 4.556 0.000 0.000 0.368 66 H C 0.280 175.634 175.328 0.043 0.000 1.150 66 H CA -0.130 55.967 56.048 0.082 0.000 1.174 66 H CB 2.203 32.031 29.762 0.110 0.000 1.684 66 H HN 0.541 nan 8.280 nan 0.000 0.538 67 G N 0.817 109.718 108.800 0.169 0.000 2.478 67 G HA2 0.283 4.243 3.960 0.000 0.000 0.211 67 G HA3 0.283 4.243 3.960 0.000 0.000 0.211 67 G C 0.782 175.764 174.900 0.137 0.000 1.726 67 G CA -0.384 44.776 45.100 0.100 0.000 0.725 67 G HN 1.028 nan 8.290 nan 0.000 0.654 68 G N 0.939 109.770 108.800 0.051 0.000 2.763 68 G HA2 0.313 4.273 3.960 0.000 0.000 0.338 68 G HA3 0.313 4.273 3.960 0.000 0.000 0.338 68 G C 0.625 175.541 174.900 0.027 0.000 0.205 68 G CA 0.620 45.726 45.100 0.010 0.000 1.196 68 G HN 1.113 nan 8.290 nan 0.000 0.417 69 G N 2.541 111.348 108.800 0.012 0.000 4.928 69 G HA2 0.523 4.483 3.960 0.000 0.000 0.321 69 G HA3 0.523 4.483 3.960 0.000 0.000 0.321 69 G C -1.742 173.147 174.900 -0.019 0.000 1.455 69 G CA -0.898 44.206 45.100 0.007 0.000 1.081 69 G HN 0.327 nan 8.290 nan 0.000 0.569 70 P HA 0.079 nan 4.420 nan 0.000 0.261 70 P C 0.523 177.814 177.300 -0.014 0.000 1.650 70 P CA 0.415 63.496 63.100 -0.032 0.000 0.846 70 P CB -0.129 31.551 31.700 -0.034 0.000 1.758 71 Q N -1.906 117.890 119.800 -0.007 0.000 2.106 71 Q HA 0.329 4.669 4.340 0.000 0.000 0.273 71 Q C 0.646 176.652 176.000 0.011 0.000 0.853 71 Q CA -0.161 55.644 55.803 0.004 0.000 1.118 71 Q CB -0.007 28.732 28.738 0.002 0.000 1.240 71 Q HN 0.210 nan 8.270 nan 0.000 0.445 72 I N -0.133 120.443 120.570 0.010 0.000 3.854 72 I HA 0.170 4.340 4.170 0.000 0.000 0.312 72 I C 1.679 177.828 176.117 0.053 0.000 1.273 72 I CA 0.399 61.713 61.300 0.023 0.000 1.298 72 I CB 0.640 38.642 38.000 0.003 0.000 1.071 72 I HN 0.520 nan 8.210 nan 0.000 0.428 73 G N 0.044 108.876 108.800 0.054 0.000 2.494 73 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 73 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 73 G C 1.317 176.256 174.900 0.065 0.000 1.140 73 G CA 0.437 45.590 45.100 0.089 0.000 0.801 73 G HN 0.272 nan 8.290 nan 0.000 0.536 74 D N 0.834 121.260 120.400 0.043 0.000 2.077 74 D HA -0.124 4.516 4.640 0.000 0.000 0.193 74 D C 2.449 178.769 176.300 0.033 0.000 0.989 74 D CA 0.873 54.893 54.000 0.033 0.000 0.831 74 D CB -0.354 40.459 40.800 0.023 0.000 0.979 74 D HN 0.140 nan 8.370 nan 0.000 0.449 75 L N 0.816 122.058 121.223 0.032 0.000 2.012 75 L HA -0.132 4.208 4.340 0.000 0.000 0.210 75 L C 2.643 179.536 176.870 0.038 0.000 1.073 75 L CA 1.343 56.201 54.840 0.030 0.000 0.748 75 L CB -0.694 41.382 42.059 0.028 0.000 0.891 75 L HN 0.140 nan 8.230 nan 0.000 0.431 76 L N -0.866 120.389 121.223 0.054 0.000 2.081 76 L HA -0.306 4.034 4.340 0.000 0.000 0.212 76 L C 2.605 179.504 176.870 0.049 0.000 1.080 76 L CA 1.665 56.544 54.840 0.065 0.000 0.754 76 L CB -0.493 41.628 42.059 0.103 0.000 0.893 76 L HN 0.317 nan 8.230 nan 0.000 0.433 77 K N -0.540 119.887 120.400 0.046 0.000 1.985 77 K HA -0.181 4.139 4.320 0.000 0.000 0.210 77 K C 2.215 178.829 176.600 0.023 0.000 1.047 77 K CA 1.221 57.528 56.287 0.033 0.000 0.932 77 K CB -0.221 32.298 32.500 0.032 0.000 0.716 77 K HN 0.137 nan 8.250 nan 0.000 0.439 78 R N 0.531 121.045 120.500 0.023 0.000 2.134 78 R HA -0.196 4.144 4.340 0.000 0.000 0.248 78 R C 2.224 178.532 176.300 0.014 0.000 1.143 78 R CA 1.627 57.737 56.100 0.017 0.000 0.957 78 R CB -0.317 29.993 30.300 0.016 0.000 0.867 78 R HN 0.124 nan 8.270 nan 0.000 0.441 79 L N -0.727 120.506 121.223 0.018 0.000 2.477 79 L HA 0.151 4.491 4.340 0.000 0.000 0.220 79 L C 0.034 176.911 176.870 0.012 0.000 1.106 79 L CA 1.000 55.849 54.840 0.015 0.000 0.851 79 L CB 0.727 42.797 42.059 0.017 0.000 0.994 79 L HN 0.059 nan 8.230 nan 0.000 0.462 80 S N -1.122 114.587 115.700 0.015 0.000 3.728 80 S HA -0.080 4.390 4.470 0.000 0.000 0.286 80 S C 0.163 174.767 174.600 0.006 0.000 1.198 80 S CA 0.289 58.493 58.200 0.008 0.000 0.774 80 S CB -2.443 60.757 63.200 -0.000 0.000 0.908 80 S HN 0.538 nan 8.310 nan 0.000 0.631 81 I N 1.390 121.972 120.570 0.021 0.000 2.578 81 I HA 0.362 4.532 4.170 0.000 0.000 0.286 81 I C 0.983 177.092 176.117 -0.014 0.000 1.126 81 I CA 0.397 61.712 61.300 0.026 0.000 1.380 81 I CB -0.263 37.782 38.000 0.075 0.000 1.408 81 I HN 0.458 nan 8.210 nan 0.000 0.532 82 E N 5.062 125.231 120.200 -0.053 0.000 2.975 82 E HA 0.228 4.578 4.350 0.000 0.000 0.301 82 E C 0.688 177.198 176.600 -0.150 0.000 1.554 82 E CA 0.227 56.565 56.400 -0.103 0.000 1.716 82 E CB -0.568 29.057 29.700 -0.125 0.000 1.365 82 E HN 0.896 nan 8.360 nan 0.000 0.469 83 S N 2.526 118.157 115.700 -0.116 0.000 3.658 83 S HA -0.204 4.266 4.470 0.000 0.000 0.437 83 S C -0.185 174.317 174.600 -0.163 0.000 1.120 83 S CA 0.937 59.004 58.200 -0.221 0.000 0.854 83 S CB -0.198 62.782 63.200 -0.366 0.000 0.724 83 S HN 0.563 nan 8.310 nan 0.000 0.438 84 H N 0.817 119.539 119.070 -0.580 0.000 3.139 84 H HA 0.534 5.090 4.556 0.000 0.000 0.322 84 H C -1.465 173.819 175.328 -0.075 0.000 1.345 84 H CA -0.968 54.899 56.048 -0.302 0.000 1.637 84 H CB -1.053 28.650 29.762 -0.098 0.000 1.959 84 H HN 0.278 nan 8.280 nan 0.000 0.586 85 F N 1.906 121.884 119.950 0.046 0.000 2.631 85 F HA 0.833 5.360 4.527 0.000 0.000 0.350 85 F C 0.006 175.808 175.800 0.003 0.000 1.080 85 F CA -1.623 56.373 58.000 -0.007 0.000 1.026 85 F CB 1.087 40.083 39.000 -0.006 0.000 1.347 85 F HN 0.448 nan 8.300 nan 0.000 0.501 86 I N -0.477 120.220 120.570 0.211 0.000 3.033 86 I HA 0.229 4.399 4.170 0.000 0.000 0.306 86 I C -1.631 174.512 176.117 0.043 0.000 1.473 86 I CA -0.576 60.785 61.300 0.101 0.000 0.951 86 I CB 1.888 39.933 38.000 0.075 0.000 1.338 86 I HN 0.696 nan 8.210 nan 0.000 0.518 87 D N 2.062 122.474 120.400 0.020 0.000 2.437 87 D HA 0.534 5.175 4.640 0.000 0.000 0.259 87 D C 0.874 177.168 176.300 -0.010 0.000 1.118 87 D CA 0.242 54.235 54.000 -0.012 0.000 1.017 87 D CB 1.266 42.046 40.800 -0.033 0.000 1.120 87 D HN 0.997 nan 8.370 nan 0.000 0.541 88 G N -0.364 108.421 108.800 -0.024 0.000 3.246 88 G HA2 -0.250 3.710 3.960 0.000 0.000 0.227 88 G HA3 -0.250 3.710 3.960 0.000 0.000 0.227 88 G C 0.227 175.124 174.900 -0.005 0.000 1.291 88 G CA 1.129 46.224 45.100 -0.008 0.000 0.900 88 G HN 0.589 nan 8.290 nan 0.000 0.538 89 M N 0.006 119.606 119.600 0.000 0.000 2.326 89 M HA 0.594 5.074 4.480 0.000 0.000 0.292 89 M C -0.007 176.293 176.300 0.001 0.000 1.081 89 M CA -1.198 54.103 55.300 0.003 0.000 0.919 89 M CB 1.971 34.581 32.600 0.016 0.000 1.634 89 M HN 0.370 nan 8.290 nan 0.000 0.451 90 R N 1.432 121.924 120.500 -0.014 0.000 2.590 90 R HA 0.460 4.800 4.340 0.000 0.000 0.274 90 R C -1.109 175.196 176.300 0.008 0.000 1.061 90 R CA 0.026 56.109 56.100 -0.029 0.000 1.081 90 R CB 0.422 30.687 30.300 -0.059 0.000 0.984 90 R HN 0.541 nan 8.270 nan 0.000 0.448 91 V N 3.963 123.892 119.914 0.026 0.000 2.686 91 V HA 0.460 4.581 4.120 0.000 0.000 0.295 91 V C 0.188 176.271 176.094 -0.018 0.000 1.057 91 V CA -0.055 62.263 62.300 0.030 0.000 1.012 91 V CB 1.571 33.429 31.823 0.058 0.000 1.006 91 V HN 0.924 nan 8.190 nan 0.000 0.477 92 T N 3.151 117.706 114.554 0.001 0.000 2.886 92 T HA 0.400 4.750 4.350 0.000 0.000 0.330 92 T C -1.295 173.458 174.700 0.090 0.000 1.488 92 T CA -0.705 61.399 62.100 0.007 0.000 1.054 92 T CB 1.915 70.809 68.868 0.042 0.000 1.348 92 T HN 1.009 nan 8.240 nan 0.000 0.489 93 D N 0.111 120.577 120.400 0.110 0.000 2.867 93 D HA 0.571 5.211 4.640 0.000 0.000 0.308 93 D C 1.403 177.780 176.300 0.128 0.000 1.202 93 D CA -0.332 53.776 54.000 0.179 0.000 1.035 93 D CB 1.097 42.007 40.800 0.185 0.000 1.427 93 D HN 0.568 nan 8.370 nan 0.000 0.570 94 A N 0.438 123.331 122.820 0.122 0.000 1.884 94 A HA -0.078 4.242 4.320 0.000 0.000 0.219 94 A C 2.240 179.821 177.584 -0.004 0.000 1.197 94 A CA 3.556 55.609 52.037 0.026 0.000 0.637 94 A CB -1.371 17.654 19.000 0.043 0.000 0.827 94 A HN 0.695 nan 8.150 nan 0.000 0.450 95 A N -1.493 121.352 122.820 0.040 0.000 1.898 95 A HA 0.033 4.353 4.320 0.000 0.000 0.214 95 A C 2.298 179.911 177.584 0.048 0.000 1.183 95 A CA 2.072 54.133 52.037 0.039 0.000 0.622 95 A CB -1.178 17.855 19.000 0.055 0.000 0.824 95 A HN 0.474 nan 8.150 nan 0.000 0.444 96 T N -0.184 114.420 114.554 0.083 0.000 2.708 96 T HA -0.204 4.146 4.350 0.000 0.000 0.266 96 T C 1.898 176.607 174.700 0.015 0.000 1.037 96 T CA 1.869 64.007 62.100 0.063 0.000 1.146 96 T CB -0.327 68.549 68.868 0.012 0.000 0.865 96 T HN 0.309 nan 8.240 nan 0.000 0.435 97 M N 1.948 121.541 119.600 -0.011 0.000 2.149 97 M HA -0.087 4.393 4.480 0.000 0.000 0.261 97 M C 1.747 178.012 176.300 -0.059 0.000 1.064 97 M CA 1.326 56.593 55.300 -0.055 0.000 1.102 97 M CB -0.763 31.749 32.600 -0.147 0.000 1.369 97 M HN 0.055 nan 8.290 nan 0.000 0.408 98 D N -1.103 119.267 120.400 -0.051 0.000 2.269 98 D HA -0.046 4.594 4.640 0.000 0.000 0.208 98 D C 1.686 177.977 176.300 -0.015 0.000 0.963 98 D CA 0.826 54.801 54.000 -0.042 0.000 0.864 98 D CB 0.389 41.166 40.800 -0.038 0.000 0.936 98 D HN 0.288 nan 8.370 nan 0.000 0.505 99 V N -0.047 119.868 119.914 0.001 0.000 2.878 99 V HA -0.085 4.035 4.120 0.000 0.000 0.250 99 V C 2.614 178.716 176.094 0.013 0.000 1.075 99 V CA 0.401 62.709 62.300 0.014 0.000 1.096 99 V CB 0.428 32.270 31.823 0.032 0.000 0.724 99 V HN 0.023 nan 8.190 nan 0.000 0.467 100 V N 0.650 120.568 119.914 0.007 0.000 2.295 100 V HA -0.285 3.836 4.120 0.000 0.000 0.246 100 V C 2.496 178.594 176.094 0.007 0.000 1.049 100 V CA 2.487 64.791 62.300 0.006 0.000 1.024 100 V CB -0.466 31.355 31.823 -0.002 0.000 0.648 100 V HN 0.678 nan 8.190 nan 0.000 0.447 101 E N -0.038 120.159 120.200 -0.004 0.000 2.077 101 E HA -0.288 4.062 4.350 0.000 0.000 0.193 101 E C 2.106 178.709 176.600 0.006 0.000 0.989 101 E CA 1.829 58.227 56.400 -0.002 0.000 0.800 101 E CB -0.306 29.381 29.700 -0.022 0.000 0.746 101 E HN 0.488 nan 8.360 nan 0.000 0.452 102 M N -0.099 119.503 119.600 0.003 0.000 2.082 102 M HA -0.192 4.288 4.480 0.000 0.000 0.258 102 M C 1.954 178.264 176.300 0.016 0.000 1.071 102 M CA 1.833 57.138 55.300 0.007 0.000 1.103 102 M CB -0.420 32.184 32.600 0.007 0.000 1.307 102 M HN 0.124 nan 8.290 nan 0.000 0.409 103 V N 0.108 120.034 119.914 0.019 0.000 2.255 103 V HA -0.243 3.878 4.120 0.000 0.000 0.243 103 V C 2.440 178.558 176.094 0.039 0.000 1.038 103 V CA 1.959 64.273 62.300 0.024 0.000 1.008 103 V CB -0.754 31.082 31.823 0.022 0.000 0.645 103 V HN 0.586 nan 8.190 nan 0.000 0.449 104 L N 0.440 121.693 121.223 0.051 0.000 1.971 104 L HA -0.171 4.169 4.340 0.000 0.000 0.215 104 L C 2.483 179.430 176.870 0.128 0.000 1.072 104 L CA 2.167 57.066 54.840 0.098 0.000 0.758 104 L CB -1.110 40.997 42.059 0.080 0.000 0.889 104 L HN 0.503 nan 8.230 nan 0.000 0.433 105 G N -1.610 107.238 108.800 0.080 0.000 2.603 105 G HA2 0.024 3.984 3.960 0.000 0.000 0.214 105 G HA3 0.024 3.984 3.960 0.000 0.000 0.214 105 G C 1.421 176.353 174.900 0.053 0.000 1.140 105 G CA 0.550 45.695 45.100 0.076 0.000 0.800 105 G HN 0.490 nan 8.290 nan 0.000 0.533 106 G N -0.691 108.131 108.800 0.037 0.000 2.796 106 G HA2 0.236 4.196 3.960 0.000 0.000 0.210 106 G HA3 0.236 4.196 3.960 0.000 0.000 0.210 106 G C 1.413 176.325 174.900 0.019 0.000 1.146 106 G CA 0.842 45.955 45.100 0.023 0.000 0.779 106 G HN 0.431 nan 8.290 nan 0.000 0.535 107 Q N -0.867 118.945 119.800 0.021 0.000 2.631 107 Q HA 0.222 4.562 4.340 0.000 0.000 0.220 107 Q C 2.451 178.447 176.000 -0.007 0.000 0.819 107 Q CA 0.413 56.221 55.803 0.008 0.000 0.914 107 Q CB 0.101 28.843 28.738 0.007 0.000 1.248 107 Q HN 0.064 nan 8.270 nan 0.000 0.629 108 V N 2.033 121.943 119.914 -0.006 0.000 2.270 108 V HA -0.243 3.877 4.120 0.000 0.000 0.245 108 V C 2.215 178.205 176.094 -0.173 0.000 1.043 108 V CA 2.059 64.311 62.300 -0.080 0.000 1.014 108 V CB -0.929 30.862 31.823 -0.053 0.000 0.645 108 V HN 0.516 nan 8.190 nan 0.000 0.447 109 N N 0.882 119.580 118.700 -0.003 0.000 2.018 109 N HA -0.239 4.501 4.740 0.000 0.000 0.196 109 N C 1.766 177.302 175.510 0.043 0.000 1.043 109 N CA 1.786 54.934 53.050 0.164 0.000 0.856 109 N CB -0.184 38.478 38.487 0.292 0.000 1.042 109 N HN 0.332 nan 8.380 nan 0.000 0.423 110 K N 0.766 121.185 120.400 0.031 0.000 2.280 110 K HA -0.122 4.198 4.320 0.000 0.000 0.202 110 K C 1.453 178.047 176.600 -0.011 0.000 1.047 110 K CA 0.752 57.048 56.287 0.014 0.000 0.942 110 K CB -0.521 31.986 32.500 0.012 0.000 0.739 110 K HN 0.416 nan 8.250 nan 0.000 0.457 111 D N 1.051 121.429 120.400 -0.037 0.000 2.091 111 D HA -0.054 4.587 4.640 0.000 0.000 0.199 111 D C 1.901 178.172 176.300 -0.048 0.000 0.980 111 D CA 0.811 54.784 54.000 -0.045 0.000 0.831 111 D CB 0.020 40.786 40.800 -0.057 0.000 0.987 111 D HN 0.083 nan 8.370 nan 0.000 0.460 112 I N -0.007 120.516 120.570 -0.080 0.000 2.208 112 I HA -0.239 3.931 4.170 0.000 0.000 0.245 112 I C 2.357 178.469 176.117 -0.008 0.000 1.097 112 I CA 0.612 61.882 61.300 -0.051 0.000 1.363 112 I CB -0.171 37.785 38.000 -0.074 0.000 1.051 112 I HN 0.004 nan 8.210 nan 0.000 0.413 113 V N 1.061 120.979 119.914 0.007 0.000 2.469 113 V HA -0.293 3.827 4.120 0.000 0.000 0.251 113 V C 2.139 178.236 176.094 0.005 0.000 1.064 113 V CA 2.220 64.533 62.300 0.022 0.000 1.066 113 V CB -0.971 30.873 31.823 0.035 0.000 0.667 113 V HN 0.484 nan 8.190 nan 0.000 0.461 114 N N -0.016 118.677 118.700 -0.010 0.000 2.207 114 N HA -0.044 4.696 4.740 0.000 0.000 0.182 114 N C 1.672 177.153 175.510 -0.048 0.000 1.020 114 N CA 1.179 54.215 53.050 -0.025 0.000 0.858 114 N CB -0.186 38.285 38.487 -0.027 0.000 0.991 114 N HN 0.401 nan 8.380 nan 0.000 0.427 115 L N 0.267 121.464 121.223 -0.044 0.000 1.994 115 L HA -0.138 4.202 4.340 0.000 0.000 0.208 115 L C 2.159 179.004 176.870 -0.043 0.000 1.071 115 L CA 0.995 55.798 54.840 -0.063 0.000 0.745 115 L CB -0.472 41.590 42.059 0.004 0.000 0.892 115 L HN 0.230 nan 8.230 nan 0.000 0.431 116 I N 0.254 120.828 120.570 0.006 0.000 2.151 116 I HA -0.347 3.823 4.170 0.000 0.000 0.243 116 I C 1.938 178.061 176.117 0.008 0.000 1.080 116 I CA 1.456 62.768 61.300 0.020 0.000 1.339 116 I CB -0.453 37.545 38.000 -0.004 0.000 1.039 116 I HN 0.392 nan 8.210 nan 0.000 0.409 117 N N 0.357 119.050 118.700 -0.012 0.000 2.459 117 N HA -0.088 4.653 4.740 0.000 0.000 0.181 117 N C 1.709 177.188 175.510 -0.052 0.000 1.046 117 N CA 0.626 53.668 53.050 -0.013 0.000 0.904 117 N CB -0.202 38.284 38.487 -0.001 0.000 0.964 117 N HN 0.194 nan 8.380 nan 0.000 0.444 118 R N -0.077 120.348 120.500 -0.126 0.000 2.240 118 R HA 0.090 4.430 4.340 0.000 0.000 0.203 118 R C 0.336 176.471 176.300 -0.275 0.000 1.011 118 R CA 0.550 56.517 56.100 -0.221 0.000 1.007 118 R CB -0.319 29.793 30.300 -0.314 0.000 0.911 118 R HN 0.520 nan 8.270 nan 0.000 0.468 119 H N -1.508 117.545 119.070 -0.030 0.000 2.487 119 H HA 0.252 4.808 4.556 0.000 0.000 0.290 119 H C 0.967 176.272 175.328 -0.037 0.000 1.081 119 H CA 0.357 56.383 56.048 -0.035 0.000 1.116 119 H CB 0.784 30.517 29.762 -0.048 0.000 1.560 119 H HN 0.363 nan 8.280 nan 0.000 0.548 120 G N -0.035 108.790 108.800 0.042 0.000 2.234 120 G HA2 -0.247 3.713 3.960 0.000 0.000 0.235 120 G HA3 -0.247 3.713 3.960 0.000 0.000 0.235 120 G C 0.811 175.710 174.900 -0.002 0.000 0.997 120 G CA -0.185 44.924 45.100 0.015 0.000 0.623 120 G HN 0.672 nan 8.290 nan 0.000 0.514 121 G N -0.148 108.655 108.800 0.005 0.000 2.507 121 G HA2 0.516 4.476 3.960 0.000 0.000 0.271 121 G HA3 0.516 4.476 3.960 0.000 0.000 0.271 121 G C -0.068 174.835 174.900 0.004 0.000 1.189 121 G CA 0.671 45.764 45.100 -0.013 0.000 0.859 121 G HN 0.795 nan 8.290 nan 0.000 0.542 122 S N 0.087 115.790 115.700 0.004 0.000 2.532 122 S HA 0.608 5.078 4.470 0.000 0.000 0.318 122 S C 0.261 174.975 174.600 0.190 0.000 1.083 122 S CA -0.362 57.897 58.200 0.097 0.000 1.131 122 S CB 1.013 64.230 63.200 0.028 0.000 0.973 122 S HN 0.980 nan 8.310 nan 0.000 0.468 123 A N 2.987 125.897 122.820 0.149 0.000 2.320 123 A HA 0.861 5.181 4.320 0.000 0.000 0.334 123 A C -0.752 176.900 177.584 0.114 0.000 1.147 123 A CA -0.546 51.568 52.037 0.129 0.000 0.820 123 A CB 0.422 19.464 19.000 0.070 0.000 1.218 123 A HN 0.607 nan 8.150 nan 0.000 0.482 124 I N 1.478 122.100 120.570 0.088 0.000 2.448 124 I HA 0.413 4.583 4.170 0.000 0.000 0.281 124 I C 0.721 176.860 176.117 0.037 0.000 1.027 124 I CA -0.230 61.085 61.300 0.026 0.000 1.111 124 I CB 1.566 39.549 38.000 -0.029 0.000 1.236 124 I HN 0.703 nan 8.210 nan 0.000 0.452 125 G N 7.406 116.227 108.800 0.036 0.000 2.355 125 G HA2 0.634 4.594 3.960 0.000 0.000 0.276 125 G HA3 0.634 4.594 3.960 0.000 0.000 0.276 125 G C -0.639 174.283 174.900 0.036 0.000 1.198 125 G CA -0.210 44.924 45.100 0.056 0.000 0.876 125 G HN 0.478 nan 8.290 nan 0.000 0.478 126 L N 1.293 122.538 121.223 0.038 0.000 2.415 126 L HA 0.723 5.063 4.340 0.000 0.000 0.256 126 L C 0.347 177.224 176.870 0.012 0.000 1.010 126 L CA -1.142 53.709 54.840 0.018 0.000 0.826 126 L CB 2.590 44.653 42.059 0.007 0.000 1.405 126 L HN 0.682 nan 8.230 nan 0.000 0.410 127 T N -3.295 111.263 114.554 0.006 0.000 2.883 127 T HA 0.419 4.769 4.350 0.000 0.000 0.284 127 T C 1.003 175.704 174.700 0.001 0.000 1.041 127 T CA -0.024 62.075 62.100 -0.001 0.000 1.007 127 T CB 1.574 70.446 68.868 0.006 0.000 1.220 127 T HN 0.687 nan 8.240 nan 0.000 0.552 128 G N 0.202 109.005 108.800 0.004 0.000 2.479 128 G HA2 -0.119 3.841 3.960 0.000 0.000 0.220 128 G HA3 -0.119 3.841 3.960 0.000 0.000 0.220 128 G C 1.380 176.288 174.900 0.014 0.000 1.115 128 G CA 0.275 45.382 45.100 0.012 0.000 0.757 128 G HN 0.642 nan 8.290 nan 0.000 0.560 129 K N 0.908 121.314 120.400 0.010 0.000 2.148 129 K HA -0.041 4.279 4.320 0.000 0.000 0.204 129 K C 0.136 176.738 176.600 0.003 0.000 1.050 129 K CA 0.415 56.706 56.287 0.007 0.000 0.942 129 K CB -0.229 32.272 32.500 0.001 0.000 0.724 129 K HN 0.244 nan 8.250 nan 0.000 0.446 130 D N 1.387 121.787 120.400 0.001 0.000 2.349 130 D HA 0.125 4.765 4.640 0.000 0.000 0.266 130 D C 0.439 176.738 176.300 -0.002 0.000 1.293 130 D CA 0.419 54.417 54.000 -0.003 0.000 0.926 130 D CB 0.396 41.192 40.800 -0.006 0.000 1.090 130 D HN 0.173 nan 8.370 nan 0.000 0.502 131 A N 3.835 126.654 122.820 -0.002 0.000 2.832 131 A HA -0.319 4.001 4.320 0.000 0.000 0.280 131 A C 0.857 178.444 177.584 0.004 0.000 1.464 131 A CA 1.173 53.210 52.037 -0.000 0.000 0.804 131 A CB -2.250 16.748 19.000 -0.004 0.000 1.020 131 A HN 0.731 nan 8.150 nan 0.000 0.563 132 E N -3.298 116.906 120.200 0.008 0.000 2.297 132 E HA -0.295 4.056 4.350 0.000 0.000 0.228 132 E C 0.688 177.295 176.600 0.012 0.000 1.213 132 E CA 0.581 56.989 56.400 0.013 0.000 0.712 132 E CB -1.156 28.552 29.700 0.014 0.000 1.202 132 E HN 1.316 nan 8.360 nan 0.000 0.376 133 L N 0.193 121.422 121.223 0.009 0.000 2.079 133 L HA -0.020 4.320 4.340 0.000 0.000 0.210 133 L C 0.867 177.743 176.870 0.010 0.000 1.081 133 L CA 2.004 56.849 54.840 0.008 0.000 0.752 133 L CB 0.237 42.299 42.059 0.005 0.000 0.896 133 L HN 0.328 nan 8.230 nan 0.000 0.433 134 I N 0.646 121.224 120.570 0.014 0.000 2.493 134 I HA 0.245 4.415 4.170 0.000 0.000 0.279 134 I C -0.243 175.891 176.117 0.027 0.000 1.045 134 I CA -0.528 60.782 61.300 0.016 0.000 1.106 134 I CB 0.988 38.995 38.000 0.013 0.000 1.216 134 I HN -0.034 nan 8.210 nan 0.000 0.459 135 R N 4.016 124.530 120.500 0.023 0.000 2.441 135 R HA 0.776 5.116 4.340 0.000 0.000 0.284 135 R C -0.214 176.096 176.300 0.018 0.000 1.070 135 R CA -0.222 55.896 56.100 0.029 0.000 1.047 135 R CB 1.564 31.876 30.300 0.019 0.000 1.016 135 R HN 0.720 nan 8.270 nan 0.000 0.477 136 A N 2.161 124.998 122.820 0.029 0.000 2.587 136 A HA 0.503 4.823 4.320 0.000 0.000 0.293 136 A C -1.253 176.250 177.584 -0.135 0.000 1.087 136 A CA -0.825 51.183 52.037 -0.049 0.000 0.692 136 A CB 1.845 20.828 19.000 -0.030 0.000 1.291 136 A HN 0.689 nan 8.150 nan 0.000 0.407 137 K N 0.328 120.543 120.400 -0.307 0.000 2.312 137 K HA 0.558 4.878 4.320 0.000 0.000 0.236 137 K C -0.760 175.420 176.600 -0.699 0.000 1.079 137 K CA -0.631 55.449 56.287 -0.345 0.000 0.900 137 K CB 1.506 33.907 32.500 -0.165 0.000 1.297 137 K HN 0.573 nan 8.250 nan 0.000 0.498 138 K N 2.105 122.278 120.400 -0.378 0.000 2.360 138 K HA 0.274 4.594 4.320 0.000 0.000 0.235 138 K C 0.194 176.722 176.600 -0.119 0.000 1.077 138 K CA -0.318 55.825 56.287 -0.241 0.000 1.035 138 K CB -0.391 32.125 32.500 0.027 0.000 1.623 138 K HN 0.555 nan 8.250 nan 0.000 0.462 158 H N 0.814 119.939 119.070 0.091 0.000 4.097 158 H HA 0.301 4.857 4.556 0.000 0.000 0.198 158 H C -0.621 174.830 175.328 0.204 0.000 1.028 158 H CA 1.170 57.282 56.048 0.107 0.000 1.425 158 H CB -0.654 29.061 29.762 -0.079 0.000 1.642 158 H HN 0.188 nan 8.280 nan 0.000 0.711 159 V N 1.701 121.851 119.914 0.394 0.000 2.775 159 V HA 0.487 4.607 4.120 0.000 0.000 0.295 159 V C 0.333 176.502 176.094 0.125 0.000 1.226 159 V CA -0.381 62.067 62.300 0.247 0.000 0.934 159 V CB 2.141 34.038 31.823 0.124 0.000 1.056 159 V HN 0.831 nan 8.190 nan 0.000 0.436 160 G N 4.110 112.919 108.800 0.014 0.000 2.896 160 G HA2 0.813 4.773 3.960 0.000 0.000 0.247 160 G HA3 0.813 4.773 3.960 0.000 0.000 0.247 160 G C -1.220 173.603 174.900 -0.129 0.000 1.187 160 G CA -0.102 44.895 45.100 -0.171 0.000 0.837 160 G HN 0.737 nan 8.290 nan 0.000 0.559 161 E N -0.786 119.308 120.200 -0.176 0.000 2.383 161 E HA 0.565 4.915 4.350 0.000 0.000 0.275 161 E C -1.126 175.414 176.600 -0.100 0.000 0.918 161 E CA -0.909 55.429 56.400 -0.102 0.000 0.764 161 E CB 2.370 32.027 29.700 -0.071 0.000 1.252 161 E HN 0.276 nan 8.360 nan 0.000 0.449 162 V N 1.960 121.841 119.914 -0.055 0.000 2.644 162 V HA -0.060 4.060 4.120 0.000 0.000 0.305 162 V C 1.244 177.315 176.094 -0.037 0.000 1.053 162 V CA 1.537 63.815 62.300 -0.036 0.000 1.186 162 V CB 0.619 32.431 31.823 -0.018 0.000 0.895 162 V HN 1.027 nan 8.190 nan 0.000 0.490 163 T N 0.362 114.898 114.554 -0.030 0.000 2.959 163 T HA 0.496 4.847 4.350 0.000 0.000 0.254 163 T C 0.522 175.216 174.700 -0.010 0.000 1.003 163 T CA 0.411 62.497 62.100 -0.024 0.000 0.950 163 T CB 0.732 69.584 68.868 -0.027 0.000 1.090 163 T HN 1.176 nan 8.240 nan 0.000 0.503 164 G N 0.048 108.845 108.800 -0.004 0.000 2.523 164 G HA2 0.533 4.493 3.960 0.000 0.000 0.291 164 G HA3 0.533 4.493 3.960 0.000 0.000 0.291 164 G C -2.290 172.613 174.900 0.005 0.000 1.450 164 G CA -0.518 44.583 45.100 0.001 0.000 0.790 164 G HN 0.329 nan 8.290 nan 0.000 0.496 165 V N 0.969 120.887 119.914 0.006 0.000 2.733 165 V HA 0.429 4.550 4.120 0.000 0.000 0.306 165 V C -0.674 175.426 176.094 0.009 0.000 1.084 165 V CA -1.232 61.073 62.300 0.008 0.000 0.905 165 V CB 2.057 33.885 31.823 0.008 0.000 1.010 165 V HN 0.754 nan 8.190 nan 0.000 0.424 166 N N 3.053 121.759 118.700 0.010 0.000 2.415 166 N HA 0.107 4.847 4.740 0.000 0.000 0.250 166 N C 0.755 176.272 175.510 0.011 0.000 1.127 166 N CA 0.093 53.148 53.050 0.009 0.000 0.945 166 N CB 1.736 40.228 38.487 0.008 0.000 1.196 166 N HN 0.672 nan 8.380 nan 0.000 0.499 167 V N 1.928 121.849 119.914 0.012 0.000 3.506 167 V HA 0.271 4.391 4.120 0.000 0.000 0.263 167 V C 2.049 178.152 176.094 0.016 0.000 1.203 167 V CA 0.954 63.263 62.300 0.015 0.000 1.133 167 V CB -0.304 31.529 31.823 0.015 0.000 0.802 167 V HN 0.449 nan 8.190 nan 0.000 0.459 168 G N 1.149 109.957 108.800 0.013 0.000 2.433 168 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 168 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 168 G C 1.378 176.287 174.900 0.015 0.000 1.186 168 G CA 1.378 46.486 45.100 0.013 0.000 0.779 168 G HN 0.436 nan 8.290 nan 0.000 0.543 169 L N 0.811 122.041 121.223 0.012 0.000 1.956 169 L HA -0.033 4.307 4.340 0.000 0.000 0.216 169 L C 2.856 179.737 176.870 0.018 0.000 1.073 169 L CA 1.579 56.425 54.840 0.009 0.000 0.762 169 L CB -0.816 41.245 42.059 0.004 0.000 0.889 169 L HN 0.244 nan 8.230 nan 0.000 0.433 170 L N -0.440 120.796 121.223 0.022 0.000 2.043 170 L HA -0.275 4.066 4.340 0.000 0.000 0.212 170 L C 2.505 179.398 176.870 0.039 0.000 1.075 170 L CA 1.617 56.475 54.840 0.031 0.000 0.752 170 L CB -0.916 41.159 42.059 0.027 0.000 0.891 170 L HN 0.475 nan 8.230 nan 0.000 0.432 171 N N 0.252 118.971 118.700 0.033 0.000 2.084 171 N HA -0.218 4.523 4.740 0.000 0.000 0.190 171 N C 1.938 177.476 175.510 0.046 0.000 1.030 171 N CA 1.542 54.613 53.050 0.035 0.000 0.849 171 N CB -0.090 38.413 38.487 0.027 0.000 1.012 171 N HN 0.315 nan 8.380 nan 0.000 0.423 172 M N 0.599 120.225 119.600 0.043 0.000 2.065 172 M HA -0.169 4.311 4.480 0.000 0.000 0.259 172 M C 1.964 178.319 176.300 0.092 0.000 1.069 172 M CA 1.328 56.660 55.300 0.053 0.000 1.110 172 M CB -0.106 32.514 32.600 0.034 0.000 1.328 172 M HN 0.079 nan 8.290 nan 0.000 0.405 173 L N -0.423 120.854 121.223 0.090 0.000 1.970 173 L HA -0.238 4.102 4.340 0.000 0.000 0.212 173 L C 2.437 179.428 176.870 0.201 0.000 1.071 173 L CA 1.413 56.347 54.840 0.157 0.000 0.751 173 L CB -1.070 41.048 42.059 0.099 0.000 0.889 173 L HN 0.210 nan 8.230 nan 0.000 0.432 174 V N 0.044 120.026 119.914 0.114 0.000 2.252 174 V HA -0.375 3.745 4.120 0.000 0.000 0.249 174 V C 2.542 178.672 176.094 0.060 0.000 1.056 174 V CA 2.242 64.588 62.300 0.076 0.000 1.022 174 V CB -0.618 31.235 31.823 0.049 0.000 0.641 174 V HN 0.420 nan 8.190 nan 0.000 0.445 175 K N 0.121 120.559 120.400 0.063 0.000 2.152 175 K HA -0.152 4.168 4.320 0.000 0.000 0.206 175 K C 1.971 178.601 176.600 0.051 0.000 1.048 175 K CA 1.461 57.776 56.287 0.046 0.000 0.933 175 K CB -0.517 32.011 32.500 0.046 0.000 0.721 175 K HN 0.559 nan 8.250 nan 0.000 0.447 176 G N -0.436 108.436 108.800 0.120 0.000 2.650 176 G HA2 -0.119 3.841 3.960 0.000 0.000 0.214 176 G HA3 -0.119 3.841 3.960 0.000 0.000 0.214 176 G C -0.294 174.521 174.900 -0.142 0.000 1.136 176 G CA 0.497 45.688 45.100 0.152 0.000 0.789 176 G HN 0.423 nan 8.290 nan 0.000 0.536 177 D N -1.762 118.538 120.400 -0.166 0.000 3.062 177 D HA -0.126 4.515 4.640 0.000 0.000 0.216 177 D C -0.671 175.297 176.300 -0.554 0.000 1.097 177 D CA 0.518 54.314 54.000 -0.339 0.000 0.858 177 D CB -1.672 38.891 40.800 -0.394 0.000 1.092 177 D HN 0.342 nan 8.370 nan 0.000 0.438 178 F N 0.047 119.995 119.950 -0.003 0.000 2.495 178 F HA 0.519 5.046 4.527 0.000 0.000 0.327 178 F C 1.057 176.855 175.800 -0.003 0.000 1.103 178 F CA -0.968 57.030 58.000 -0.003 0.000 0.949 178 F CB 1.196 40.196 39.000 0.000 0.000 1.142 178 F HN -0.230 nan 8.300 nan 0.000 0.457 179 I N 4.892 125.558 120.570 0.161 0.000 2.269 179 I HA 0.231 4.402 4.170 0.000 0.000 0.293 179 I C -2.376 173.797 176.117 0.094 0.000 1.106 179 I CA -1.792 59.560 61.300 0.087 0.000 1.248 179 I CB 0.081 38.102 38.000 0.035 0.000 1.444 179 I HN 0.230 nan 8.210 nan 0.000 0.497 180 P HA 0.002 nan 4.420 nan 0.000 0.262 180 P C -0.602 176.741 177.300 0.072 0.000 1.199 180 P CA 0.178 63.320 63.100 0.070 0.000 0.763 180 P CB 0.490 32.224 31.700 0.056 0.000 0.790 181 V N 6.740 126.703 119.914 0.082 0.000 2.328 181 V HA 0.309 4.429 4.120 0.000 0.000 0.278 181 V C 0.332 176.475 176.094 0.082 0.000 1.021 181 V CA -0.310 62.063 62.300 0.122 0.000 0.838 181 V CB 0.765 32.686 31.823 0.162 0.000 0.999 181 V HN 0.355 nan 8.190 nan 0.000 0.447 182 I N 4.403 124.984 120.570 0.018 0.000 2.339 182 I HA 0.662 4.832 4.170 0.000 0.000 0.290 182 I C 0.593 176.560 176.117 -0.249 0.000 0.994 182 I CA -0.281 60.982 61.300 -0.061 0.000 1.191 182 I CB 1.701 39.680 38.000 -0.035 0.000 1.343 182 I HN 0.606 nan 8.210 nan 0.000 0.458 183 A N 8.528 131.210 122.820 -0.230 0.000 2.331 183 A HA 0.581 4.901 4.320 0.000 0.000 0.283 183 A C -2.239 175.247 177.584 -0.163 0.000 1.142 183 A CA -1.488 50.349 52.037 -0.333 0.000 0.812 183 A CB -0.095 18.855 19.000 -0.083 0.000 1.074 183 A HN 0.518 nan 8.150 nan 0.000 0.497 184 P HA 0.260 nan 4.420 nan 0.000 0.256 184 P C -0.999 176.291 177.300 -0.016 0.000 1.688 184 P CA 0.764 63.825 63.100 -0.064 0.000 1.162 184 P CB -0.507 31.159 31.700 -0.056 0.000 1.870 185 I N 1.550 122.119 120.570 -0.002 0.000 2.586 185 I HA 0.409 4.579 4.170 0.000 0.000 0.288 185 I C 0.488 176.631 176.117 0.044 0.000 1.147 185 I CA -0.726 60.592 61.300 0.029 0.000 1.047 185 I CB 2.546 40.556 38.000 0.017 0.000 1.244 185 I HN 0.121 nan 8.210 nan 0.000 0.429 186 G N 4.007 112.860 108.800 0.089 0.000 2.471 186 G HA2 0.662 4.622 3.960 0.000 0.000 0.332 186 G HA3 0.662 4.622 3.960 0.000 0.000 0.332 186 G C -1.416 173.577 174.900 0.156 0.000 1.176 186 G CA -0.621 44.538 45.100 0.098 0.000 0.949 186 G HN 0.356 nan 8.290 nan 0.000 0.488 187 V N 0.214 120.208 119.914 0.133 0.000 2.628 187 V HA 0.860 4.980 4.120 0.000 0.000 0.306 187 V C 0.694 176.900 176.094 0.186 0.000 1.045 187 V CA 0.147 62.531 62.300 0.140 0.000 0.905 187 V CB 1.578 33.439 31.823 0.064 0.000 0.997 187 V HN 1.066 nan 8.190 nan 0.000 0.436 188 G N 3.188 112.132 108.800 0.240 0.000 2.537 188 G HA2 0.387 4.347 3.960 0.000 0.000 0.297 188 G HA3 0.387 4.347 3.960 0.000 0.000 0.297 188 G C 0.890 175.867 174.900 0.128 0.000 1.310 188 G CA 0.316 45.562 45.100 0.243 0.000 1.027 188 G HN 0.844 nan 8.290 nan 0.000 0.505 189 S N 0.059 115.824 115.700 0.110 0.000 2.387 189 S HA -0.140 4.330 4.470 0.000 0.000 0.230 189 S C 1.893 176.527 174.600 0.058 0.000 1.035 189 S CA 1.054 59.295 58.200 0.069 0.000 1.014 189 S CB -0.169 63.066 63.200 0.058 0.000 0.836 189 S HN 0.586 nan 8.310 nan 0.000 0.466 190 N N 0.525 119.266 118.700 0.068 0.000 2.449 190 N HA 0.095 4.836 4.740 0.000 0.000 0.191 190 N C 1.151 176.679 175.510 0.030 0.000 1.161 190 N CA 0.737 53.814 53.050 0.045 0.000 0.863 190 N CB 0.419 38.935 38.487 0.048 0.000 0.980 190 N HN 0.530 nan 8.380 nan 0.000 0.458 191 G N 1.885 110.707 108.800 0.036 0.000 2.143 191 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 191 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 191 G C -0.015 174.877 174.900 -0.013 0.000 0.991 191 G CA 0.258 45.368 45.100 0.016 0.000 0.689 191 G HN 0.535 nan 8.290 nan 0.000 0.522 192 E N 0.989 121.176 120.200 -0.022 0.000 2.331 192 E HA 0.548 4.898 4.350 0.000 0.000 0.272 192 E C 0.101 176.578 176.600 -0.205 0.000 1.036 192 E CA -0.154 56.168 56.400 -0.130 0.000 0.864 192 E CB 1.201 30.820 29.700 -0.135 0.000 1.035 192 E HN 0.164 nan 8.360 nan 0.000 0.408 193 S N 1.956 117.483 115.700 -0.287 0.000 2.592 193 S HA 0.336 4.806 4.470 0.000 0.000 0.271 193 S C -0.726 173.635 174.600 -0.399 0.000 1.326 193 S CA -0.264 57.795 58.200 -0.234 0.000 1.024 193 S CB 0.110 63.199 63.200 -0.185 0.000 0.921 193 S HN 0.474 nan 8.310 nan 0.000 0.527 194 Y N 0.373 120.675 120.300 0.004 0.000 2.492 194 Y HA 0.322 4.872 4.550 0.000 0.000 0.346 194 Y C 0.234 176.145 175.900 0.018 0.000 0.997 194 Y CA -0.757 57.366 58.100 0.039 0.000 1.025 194 Y CB 1.730 40.220 38.460 0.051 0.000 1.263 194 Y HN 0.623 nan 8.280 nan 0.000 0.454 195 N N 3.798 122.624 118.700 0.211 0.000 2.419 195 N HA 0.586 5.327 4.740 0.000 0.000 0.264 195 N C -1.404 174.169 175.510 0.105 0.000 1.031 195 N CA -0.191 52.925 53.050 0.111 0.000 0.951 195 N CB 0.787 39.319 38.487 0.076 0.000 1.101 195 N HN 0.403 nan 8.380 nan 0.000 0.488 196 I N 1.785 122.391 120.570 0.060 0.000 2.619 196 I HA 0.140 4.310 4.170 0.000 0.000 0.292 196 I C -0.152 175.970 176.117 0.008 0.000 1.100 196 I CA -0.959 60.360 61.300 0.032 0.000 1.043 196 I CB 1.844 39.858 38.000 0.023 0.000 1.239 196 I HN 0.499 nan 8.210 nan 0.000 0.420 197 N N 3.804 122.505 118.700 0.001 0.000 2.223 197 N HA -0.088 4.652 4.740 0.000 0.000 0.271 197 N C 1.024 176.527 175.510 -0.011 0.000 1.315 197 N CA 0.717 53.763 53.050 -0.008 0.000 0.835 197 N CB 1.229 39.712 38.487 -0.007 0.000 1.066 197 N HN 0.842 nan 8.380 nan 0.000 0.486 198 A N 4.504 127.314 122.820 -0.016 0.000 1.997 198 A HA -0.218 4.102 4.320 0.000 0.000 0.221 198 A C 1.604 179.181 177.584 -0.013 0.000 1.172 198 A CA 1.802 53.827 52.037 -0.020 0.000 0.645 198 A CB -0.138 18.853 19.000 -0.015 0.000 0.813 198 A HN 0.813 nan 8.150 nan 0.000 0.454 199 D N 0.055 120.449 120.400 -0.009 0.000 2.103 199 D HA -0.074 4.566 4.640 0.000 0.000 0.199 199 D C 2.078 178.379 176.300 0.001 0.000 0.978 199 D CA 0.991 54.990 54.000 -0.002 0.000 0.829 199 D CB -0.455 40.343 40.800 -0.004 0.000 0.981 199 D HN 0.445 nan 8.370 nan 0.000 0.464 200 L N 1.179 122.401 121.223 -0.002 0.000 1.997 200 L HA -0.204 4.136 4.340 0.000 0.000 0.216 200 L C 2.713 179.582 176.870 -0.002 0.000 1.074 200 L CA 1.196 56.035 54.840 -0.002 0.000 0.763 200 L CB -0.697 41.358 42.059 -0.006 0.000 0.890 200 L HN -0.031 nan 8.230 nan 0.000 0.434 201 V N -0.266 119.645 119.914 -0.006 0.000 2.358 201 V HA -0.247 3.873 4.120 0.000 0.000 0.246 201 V C 2.785 178.878 176.094 -0.001 0.000 1.047 201 V CA 1.587 63.884 62.300 -0.006 0.000 1.035 201 V CB -1.221 30.593 31.823 -0.015 0.000 0.658 201 V HN 0.477 nan 8.190 nan 0.000 0.452 202 A N 1.124 123.945 122.820 0.002 0.000 1.917 202 A HA -0.159 4.161 4.320 0.000 0.000 0.219 202 A C 2.419 180.014 177.584 0.019 0.000 1.182 202 A CA 2.297 54.342 52.037 0.014 0.000 0.633 202 A CB -1.325 17.688 19.000 0.022 0.000 0.819 202 A HN 0.547 nan 8.150 nan 0.000 0.448 203 G N -0.497 108.313 108.800 0.016 0.000 2.404 203 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 203 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 203 G C 1.582 176.492 174.900 0.016 0.000 1.174 203 G CA 0.995 46.106 45.100 0.019 0.000 0.780 203 G HN 0.400 nan 8.290 nan 0.000 0.537 204 K N 0.455 120.861 120.400 0.010 0.000 2.103 204 K HA -0.010 4.310 4.320 0.000 0.000 0.207 204 K C 2.554 179.161 176.600 0.011 0.000 1.048 204 K CA 0.621 56.912 56.287 0.008 0.000 0.930 204 K CB -0.927 31.574 32.500 0.002 0.000 0.716 204 K HN 0.287 nan 8.250 nan 0.000 0.444 205 V N 1.382 121.303 119.914 0.013 0.000 2.515 205 V HA -0.179 3.941 4.120 0.000 0.000 0.250 205 V C 2.388 178.495 176.094 0.022 0.000 1.058 205 V CA 1.693 64.002 62.300 0.016 0.000 1.064 205 V CB -0.647 31.186 31.823 0.016 0.000 0.675 205 V HN 0.265 nan 8.190 nan 0.000 0.461 206 A N -0.340 122.494 122.820 0.025 0.000 1.930 206 A HA -0.203 4.117 4.320 0.000 0.000 0.217 206 A C 2.177 179.779 177.584 0.029 0.000 1.175 206 A CA 1.724 53.780 52.037 0.030 0.000 0.627 206 A CB -0.330 18.692 19.000 0.036 0.000 0.815 206 A HN 0.603 nan 8.150 nan 0.000 0.443 207 E N -0.298 119.916 120.200 0.024 0.000 2.046 207 E HA -0.010 4.340 4.350 0.000 0.000 0.190 207 E C 2.317 178.928 176.600 0.019 0.000 0.982 207 E CA 0.790 57.202 56.400 0.021 0.000 0.800 207 E CB -0.282 29.428 29.700 0.017 0.000 0.756 207 E HN 0.573 nan 8.360 nan 0.000 0.449 208 A N 1.034 123.864 122.820 0.016 0.000 1.978 208 A HA -0.154 4.166 4.320 0.000 0.000 0.220 208 A C 1.920 179.515 177.584 0.017 0.000 1.170 208 A CA 1.178 53.224 52.037 0.015 0.000 0.636 208 A CB -0.460 18.548 19.000 0.013 0.000 0.810 208 A HN 0.167 nan 8.150 nan 0.000 0.448 209 L N -1.117 120.119 121.223 0.021 0.000 2.700 209 L HA 0.123 4.463 4.340 0.000 0.000 0.234 209 L C -0.152 176.734 176.870 0.026 0.000 1.156 209 L CA -0.431 54.423 54.840 0.023 0.000 0.946 209 L CB -0.004 42.070 42.059 0.026 0.000 1.216 209 L HN 0.062 nan 8.230 nan 0.000 0.493 210 K N 0.497 120.912 120.400 0.025 0.000 3.540 210 K HA -0.203 4.117 4.320 0.000 0.000 0.274 210 K C 0.338 176.959 176.600 0.035 0.000 0.890 210 K CA 0.882 57.185 56.287 0.027 0.000 0.701 210 K CB -1.765 30.748 32.500 0.022 0.000 1.523 210 K HN 0.377 nan 8.250 nan 0.000 0.450 211 A N 0.678 123.521 122.820 0.040 0.000 2.407 211 A HA 0.220 4.540 4.320 0.000 0.000 0.248 211 A C 1.657 179.281 177.584 0.067 0.000 1.082 211 A CA 0.212 52.279 52.037 0.049 0.000 0.785 211 A CB 0.483 19.509 19.000 0.044 0.000 1.020 211 A HN 0.419 nan 8.150 nan 0.000 0.489 212 E N 1.183 121.437 120.200 0.089 0.000 2.058 212 E HA -0.109 4.241 4.350 0.000 0.000 0.194 212 E C 0.138 176.830 176.600 0.154 0.000 0.997 212 E CA 1.835 58.318 56.400 0.138 0.000 0.801 212 E CB 0.009 29.847 29.700 0.229 0.000 0.746 212 E HN 0.600 nan 8.360 nan 0.000 0.450 213 K N -0.617 119.848 120.400 0.108 0.000 2.464 213 K HA 0.385 4.705 4.320 0.000 0.000 0.253 213 K C -1.684 174.940 176.600 0.041 0.000 0.933 213 K CA -1.015 55.321 56.287 0.081 0.000 0.801 213 K CB 2.095 34.576 32.500 -0.032 0.000 1.271 213 K HN 0.040 nan 8.250 nan 0.000 0.430 214 L N 3.621 124.890 121.223 0.076 0.000 2.295 214 L HA 0.479 4.819 4.340 0.000 0.000 0.281 214 L C -1.333 175.579 176.870 0.070 0.000 1.018 214 L CA -0.154 54.723 54.840 0.062 0.000 0.841 214 L CB 0.914 43.013 42.059 0.068 0.000 1.218 214 L HN 0.604 nan 8.230 nan 0.000 0.424 215 M N 6.575 126.196 119.600 0.035 0.000 2.101 215 M HA 0.441 4.921 4.480 0.000 0.000 0.340 215 M C -1.105 175.231 176.300 0.059 0.000 1.057 215 M CA -0.213 55.112 55.300 0.041 0.000 0.984 215 M CB 1.276 33.869 32.600 -0.011 0.000 1.560 215 M HN 0.445 nan 8.290 nan 0.000 0.435 216 L N 5.186 126.444 121.223 0.058 0.000 2.262 216 L HA 0.519 4.859 4.340 0.000 0.000 0.288 216 L C -0.674 176.199 176.870 0.006 0.000 1.035 216 L CA -0.551 54.306 54.840 0.029 0.000 0.820 216 L CB 0.336 42.408 42.059 0.023 0.000 1.204 216 L HN 0.618 nan 8.230 nan 0.000 0.424 217 L N 3.022 124.226 121.223 -0.031 0.000 2.305 217 L HA 0.461 4.801 4.340 0.000 0.000 0.281 217 L C 0.526 177.324 176.870 -0.120 0.000 1.085 217 L CA 0.245 55.034 54.840 -0.086 0.000 0.813 217 L CB 1.565 43.522 42.059 -0.169 0.000 1.157 217 L HN 0.659 nan 8.230 nan 0.000 0.436 218 T N 0.517 115.012 114.554 -0.099 0.000 2.598 218 T HA 0.262 4.612 4.350 0.000 0.000 0.254 218 T C 0.232 174.870 174.700 -0.103 0.000 0.889 218 T CA -0.529 61.514 62.100 -0.095 0.000 1.091 218 T CB 1.254 70.090 68.868 -0.053 0.000 1.437 218 T HN 0.838 nan 8.240 nan 0.000 0.542 219 N N 0.229 118.881 118.700 -0.079 0.000 2.291 219 N HA 0.327 5.067 4.740 0.000 0.000 0.244 219 N C -0.627 174.855 175.510 -0.046 0.000 1.216 219 N CA -0.264 52.742 53.050 -0.072 0.000 0.879 219 N CB 0.540 38.982 38.487 -0.076 0.000 1.167 219 N HN 0.386 nan 8.380 nan 0.000 0.515 220 I N 0.256 120.805 120.570 -0.036 0.000 2.656 220 I HA 0.285 4.455 4.170 0.000 0.000 0.292 220 I C 1.165 177.274 176.117 -0.012 0.000 1.144 220 I CA -0.947 60.340 61.300 -0.021 0.000 1.038 220 I CB 2.106 40.096 38.000 -0.018 0.000 1.244 220 I HN -0.036 nan 8.210 nan 0.000 0.420 221 A N 4.305 127.122 122.820 -0.006 0.000 1.984 221 A HA -0.039 4.281 4.320 0.000 0.000 0.224 221 A C 1.093 178.681 177.584 0.007 0.000 1.256 221 A CA 2.300 54.338 52.037 0.002 0.000 0.679 221 A CB -0.689 18.312 19.000 0.003 0.000 0.829 221 A HN 1.350 nan 8.150 nan 0.000 0.483 222 G N -3.832 104.971 108.800 0.004 0.000 2.359 222 G HA2 0.430 4.390 3.960 0.000 0.000 0.293 222 G HA3 0.430 4.390 3.960 0.000 0.000 0.293 222 G C -0.820 174.083 174.900 0.005 0.000 1.300 222 G CA -0.436 44.669 45.100 0.008 0.000 0.888 222 G HN 1.126 nan 8.290 nan 0.000 0.541 223 L N 0.929 122.156 121.223 0.006 0.000 2.737 223 L HA 0.389 4.729 4.340 0.000 0.000 0.275 223 L C 0.748 177.622 176.870 0.007 0.000 1.179 223 L CA 0.810 55.654 54.840 0.008 0.000 0.970 223 L CB -0.260 41.804 42.059 0.007 0.000 1.268 223 L HN 0.454 nan 8.230 nan 0.000 0.485 224 M N 4.701 124.306 119.600 0.009 0.000 2.113 224 M HA 0.231 4.711 4.480 0.000 0.000 0.352 224 M C -0.157 176.149 176.300 0.010 0.000 1.170 224 M CA -0.930 54.375 55.300 0.008 0.000 1.053 224 M CB 0.899 33.503 32.600 0.007 0.000 1.601 224 M HN 0.664 nan 8.290 nan 0.000 0.459 225 D N 3.460 123.864 120.400 0.008 0.000 2.400 225 D HA -0.023 4.617 4.640 0.000 0.000 0.238 225 D C 1.081 177.387 176.300 0.009 0.000 1.157 225 D CA -0.297 53.707 54.000 0.008 0.000 0.889 225 D CB 0.684 41.487 40.800 0.005 0.000 1.199 225 D HN 0.665 nan 8.370 nan 0.000 0.436 226 K N 1.093 121.499 120.400 0.011 0.000 2.304 226 K HA -0.338 3.982 4.320 0.000 0.000 0.204 226 K C 1.061 177.667 176.600 0.010 0.000 1.044 226 K CA 1.528 57.823 56.287 0.012 0.000 0.932 226 K CB -0.295 32.212 32.500 0.012 0.000 0.735 226 K HN 0.582 nan 8.250 nan 0.000 0.468 227 Q N -0.530 119.274 119.800 0.007 0.000 2.402 227 Q HA 0.077 4.417 4.340 0.000 0.000 0.206 227 Q C 0.976 176.979 176.000 0.005 0.000 0.919 227 Q CA 0.914 56.721 55.803 0.006 0.000 0.923 227 Q CB 1.087 29.828 28.738 0.005 0.000 1.048 227 Q HN 0.745 nan 8.270 nan 0.000 0.515 228 G N 0.456 109.259 108.800 0.005 0.000 2.559 228 G HA2 -0.127 3.833 3.960 0.000 0.000 0.202 228 G HA3 -0.127 3.833 3.960 0.000 0.000 0.202 228 G C -0.153 174.750 174.900 0.004 0.000 0.992 228 G CA -0.547 44.556 45.100 0.004 0.000 0.764 228 G HN 0.071 nan 8.290 nan 0.000 0.525 229 Q N 0.099 119.902 119.800 0.004 0.000 2.214 229 Q HA 0.699 5.039 4.340 0.000 0.000 0.251 229 Q C 0.037 176.040 176.000 0.004 0.000 0.936 229 Q CA -0.519 55.287 55.803 0.004 0.000 0.894 229 Q CB 2.103 30.843 28.738 0.004 0.000 1.252 229 Q HN 0.119 nan 8.270 nan 0.000 0.448 230 V N 3.970 123.886 119.914 0.005 0.000 2.333 230 V HA 0.318 4.438 4.120 0.000 0.000 0.274 230 V C -0.266 175.829 176.094 0.002 0.000 1.028 230 V CA -0.406 61.897 62.300 0.005 0.000 0.851 230 V CB 0.467 32.294 31.823 0.007 0.000 1.000 230 V HN 0.599 nan 8.190 nan 0.000 0.456 231 L N 4.887 126.110 121.223 0.001 0.000 2.379 231 L HA 0.659 5.000 4.340 0.000 0.000 0.269 231 L C 0.512 177.377 176.870 -0.008 0.000 1.084 231 L CA -0.044 54.795 54.840 -0.002 0.000 0.802 231 L CB 1.626 43.684 42.059 -0.002 0.000 1.175 231 L HN 0.592 nan 8.230 nan 0.000 0.448 232 T N -1.035 113.512 114.554 -0.012 0.000 2.742 232 T HA 0.393 4.743 4.350 0.000 0.000 0.282 232 T C 0.542 175.227 174.700 -0.025 0.000 1.025 232 T CA -0.021 62.066 62.100 -0.023 0.000 1.020 232 T CB 1.457 70.310 68.868 -0.025 0.000 1.317 232 T HN 0.883 nan 8.240 nan 0.000 0.538 233 G N 1.197 109.975 108.800 -0.037 0.000 2.467 233 G HA2 -0.218 3.743 3.960 0.000 0.000 0.302 233 G HA3 -0.218 3.743 3.960 0.000 0.000 0.302 233 G C 0.194 175.082 174.900 -0.021 0.000 0.930 233 G CA 0.395 45.477 45.100 -0.031 0.000 1.008 233 G HN 0.531 nan 8.290 nan 0.000 0.512 234 L N -0.305 120.907 121.223 -0.019 0.000 2.472 234 L HA 0.467 4.807 4.340 0.000 0.000 0.260 234 L C 1.219 178.083 176.870 -0.010 0.000 1.209 234 L CA 0.564 55.397 54.840 -0.012 0.000 0.817 234 L CB 0.841 42.895 42.059 -0.009 0.000 1.106 234 L HN 0.529 nan 8.230 nan 0.000 0.479 235 S N -1.323 114.373 115.700 -0.007 0.000 2.745 235 S HA 0.329 4.799 4.470 0.000 0.000 0.306 235 S C 0.687 175.285 174.600 -0.004 0.000 1.137 235 S CA -0.465 57.732 58.200 -0.005 0.000 0.900 235 S CB 1.607 64.805 63.200 -0.005 0.000 1.176 235 S HN 0.572 nan 8.310 nan 0.000 0.520 236 T N 1.227 115.779 114.554 -0.003 0.000 2.635 236 T HA -0.129 4.221 4.350 0.000 0.000 0.267 236 T C 1.619 176.317 174.700 -0.004 0.000 1.040 236 T CA 2.259 64.357 62.100 -0.002 0.000 1.156 236 T CB -0.695 68.171 68.868 -0.002 0.000 0.863 236 T HN 0.775 nan 8.240 nan 0.000 0.430 237 E N 1.074 121.271 120.200 -0.004 0.000 2.085 237 E HA -0.147 4.204 4.350 0.000 0.000 0.194 237 E C 2.309 178.906 176.600 -0.006 0.000 0.994 237 E CA 1.406 57.803 56.400 -0.005 0.000 0.801 237 E CB -0.233 29.464 29.700 -0.005 0.000 0.743 237 E HN 0.519 nan 8.360 nan 0.000 0.453 238 Q N -0.986 118.811 119.800 -0.005 0.000 2.170 238 Q HA -0.091 4.249 4.340 0.000 0.000 0.203 238 Q C 2.020 178.017 176.000 -0.005 0.000 0.976 238 Q CA 1.409 57.209 55.803 -0.005 0.000 0.858 238 Q CB 0.200 28.934 28.738 -0.005 0.000 0.907 238 Q HN 0.202 nan 8.270 nan 0.000 0.433 239 V N 0.652 120.564 119.914 -0.004 0.000 2.725 239 V HA -0.126 3.994 4.120 0.000 0.000 0.247 239 V C 1.636 177.726 176.094 -0.005 0.000 1.058 239 V CA 1.099 63.397 62.300 -0.003 0.000 1.080 239 V CB -0.335 31.488 31.823 -0.001 0.000 0.713 239 V HN 0.396 nan 8.190 nan 0.000 0.465 240 N N 0.313 119.009 118.700 -0.007 0.000 2.270 240 N HA -0.163 4.577 4.740 0.000 0.000 0.181 240 N C 1.841 177.343 175.510 -0.014 0.000 1.016 240 N CA 1.118 54.162 53.050 -0.010 0.000 0.870 240 N CB 0.143 38.624 38.487 -0.009 0.000 0.979 240 N HN 0.413 nan 8.380 nan 0.000 0.431 241 E N 1.022 121.214 120.200 -0.012 0.000 2.285 241 E HA 0.045 4.396 4.350 0.000 0.000 0.194 241 E C 2.103 178.694 176.600 -0.015 0.000 0.997 241 E CA 0.238 56.630 56.400 -0.014 0.000 0.845 241 E CB -0.169 29.525 29.700 -0.011 0.000 0.782 241 E HN 0.289 nan 8.360 nan 0.000 0.491 242 L N 0.411 121.627 121.223 -0.012 0.000 2.084 242 L HA 0.127 4.467 4.340 0.000 0.000 0.202 242 L C 2.888 179.748 176.870 -0.017 0.000 1.074 242 L CA 2.084 56.917 54.840 -0.010 0.000 0.757 242 L CB -2.012 40.045 42.059 -0.003 0.000 0.918 242 L HN 0.313 nan 8.230 nan 0.000 0.444 243 I N -0.403 120.157 120.570 -0.018 0.000 2.151 243 I HA -0.059 4.111 4.170 0.000 0.000 0.243 243 I C 3.043 179.126 176.117 -0.057 0.000 1.080 243 I CA 3.115 64.397 61.300 -0.031 0.000 1.339 243 I CB -1.801 36.184 38.000 -0.024 0.000 1.039 243 I HN 0.825 nan 8.210 nan 0.000 0.409 244 A N 0.568 123.362 122.820 -0.044 0.000 1.881 244 A HA -0.303 4.017 4.320 0.000 0.000 0.219 244 A C 2.167 179.718 177.584 -0.056 0.000 1.215 244 A CA 3.156 55.164 52.037 -0.049 0.000 0.648 244 A CB -1.777 17.204 19.000 -0.033 0.000 0.832 244 A HN 1.231 nan 8.150 nan 0.000 0.455 245 D N -2.640 117.734 120.400 -0.043 0.000 2.349 245 D HA 0.349 4.989 4.640 0.000 0.000 0.224 245 D C 1.644 177.916 176.300 -0.048 0.000 1.029 245 D CA 1.264 55.240 54.000 -0.040 0.000 0.879 245 D CB -0.641 40.145 40.800 -0.023 0.000 0.906 245 D HN 1.736 nan 8.370 nan 0.000 0.528 246 G N -2.642 106.116 108.800 -0.069 0.000 2.176 246 G HA2 0.021 3.981 3.960 0.000 0.000 0.232 246 G HA3 0.021 3.981 3.960 0.000 0.000 0.232 246 G C 1.471 176.364 174.900 -0.012 0.000 0.986 246 G CA 1.277 46.331 45.100 -0.077 0.000 0.643 246 G HN 1.209 nan 8.290 nan 0.000 0.522 247 T N -0.066 114.483 114.554 -0.007 0.000 2.652 247 T HA 0.371 4.721 4.350 0.000 0.000 0.267 247 T C 1.213 175.935 174.700 0.036 0.000 1.039 247 T CA 1.570 63.678 62.100 0.014 0.000 1.153 247 T CB -0.147 68.724 68.868 0.004 0.000 0.863 247 T HN 0.658 nan 8.240 nan 0.000 0.428 248 I N 0.401 120.991 120.570 0.033 0.000 2.404 248 I HA 0.564 4.734 4.170 0.000 0.000 0.293 248 I C -0.868 175.327 176.117 0.130 0.000 0.992 248 I CA -1.019 60.321 61.300 0.067 0.000 1.149 248 I CB 1.695 39.720 38.000 0.042 0.000 1.315 248 I HN 0.232 nan 8.210 nan 0.000 0.446 249 Y N 4.106 124.403 120.300 -0.005 0.000 2.744 249 Y HA 0.678 5.228 4.550 0.000 0.000 0.330 249 Y C 0.538 176.434 175.900 -0.006 0.000 1.263 249 Y CA -0.355 57.742 58.100 -0.005 0.000 1.065 249 Y CB 1.256 39.714 38.460 -0.004 0.000 1.306 249 Y HN 0.730 nan 8.280 nan 0.000 0.459 250 G N 1.287 110.064 108.800 -0.038 0.000 2.531 250 G HA2 -0.246 3.714 3.960 0.000 0.000 0.274 250 G HA3 -0.246 3.714 3.960 0.000 0.000 0.274 250 G C 0.852 175.732 174.900 -0.033 0.000 1.159 250 G CA 0.374 45.333 45.100 -0.236 0.000 0.969 250 G HN 1.678 nan 8.290 nan 0.000 0.554 251 G N -0.843 107.930 108.800 -0.045 0.000 2.985 251 G HA2 0.316 4.276 3.960 0.000 0.000 0.209 251 G HA3 0.316 4.276 3.960 0.000 0.000 0.209 251 G C 1.537 176.439 174.900 0.003 0.000 1.165 251 G CA 1.506 46.595 45.100 -0.019 0.000 0.776 251 G HN 0.625 nan 8.290 nan 0.000 0.541 252 M N 0.290 119.901 119.600 0.017 0.000 2.492 252 M HA 0.319 4.799 4.480 0.000 0.000 0.262 252 M C 2.027 178.349 176.300 0.038 0.000 1.090 252 M CA 0.713 56.028 55.300 0.024 0.000 1.110 252 M CB -0.177 32.442 32.600 0.030 0.000 1.407 252 M HN 0.148 nan 8.290 nan 0.000 0.470 253 L N -0.136 121.123 121.223 0.060 0.000 1.961 253 L HA -0.105 4.236 4.340 0.000 0.000 0.209 253 L C -0.465 176.426 176.870 0.035 0.000 1.075 253 L CA 1.215 56.090 54.840 0.058 0.000 0.749 253 L CB -2.320 39.793 42.059 0.090 0.000 0.890 253 L HN 0.101 nan 8.230 nan 0.000 0.433 254 P HA -0.183 nan 4.420 nan 0.000 0.221 254 P C 1.331 178.639 177.300 0.013 0.000 1.145 254 P CA 1.316 64.427 63.100 0.018 0.000 0.795 254 P CB 0.007 31.715 31.700 0.014 0.000 0.775 255 K N -0.345 120.063 120.400 0.013 0.000 2.097 255 K HA -0.058 4.262 4.320 0.000 0.000 0.205 255 K C 1.822 178.431 176.600 0.015 0.000 1.050 255 K CA 1.087 57.381 56.287 0.011 0.000 0.938 255 K CB -0.284 32.220 32.500 0.006 0.000 0.718 255 K HN 0.112 nan 8.250 nan 0.000 0.442 256 I N 0.318 120.897 120.570 0.016 0.000 2.584 256 I HA -0.158 4.013 4.170 0.000 0.000 0.255 256 I C 2.813 178.938 176.117 0.013 0.000 1.145 256 I CA 0.701 62.010 61.300 0.015 0.000 1.462 256 I CB -0.396 37.612 38.000 0.013 0.000 1.102 256 I HN 0.156 nan 8.210 nan 0.000 0.433 257 R N 0.318 120.826 120.500 0.013 0.000 2.159 257 R HA -0.201 4.139 4.340 0.000 0.000 0.237 257 R C 2.032 178.338 176.300 0.011 0.000 1.131 257 R CA 2.065 58.172 56.100 0.011 0.000 0.982 257 R CB -2.105 28.202 30.300 0.011 0.000 0.868 257 R HN 0.458 nan 8.270 nan 0.000 0.453 258 C N -0.798 118.510 119.300 0.013 0.000 2.587 258 C HA 0.300 4.761 4.460 0.000 0.000 0.282 258 C C 3.266 178.267 174.990 0.019 0.000 1.277 258 C CA 0.639 59.666 59.018 0.014 0.000 1.702 258 C CB -0.715 27.034 27.740 0.015 0.000 2.113 258 C HN 0.780 nan 8.230 nan 0.000 0.490 259 A N 0.737 123.570 122.820 0.023 0.000 1.915 259 A HA -0.222 4.098 4.320 0.000 0.000 0.220 259 A C 2.108 179.706 177.584 0.023 0.000 1.198 259 A CA 2.028 54.082 52.037 0.029 0.000 0.647 259 A CB -0.938 18.079 19.000 0.027 0.000 0.825 259 A HN 0.629 nan 8.150 nan 0.000 0.456 260 L N -1.444 119.788 121.223 0.016 0.000 1.944 260 L HA -0.263 4.077 4.340 0.000 0.000 0.218 260 L C 2.752 179.629 176.870 0.013 0.000 1.075 260 L CA 2.105 56.952 54.840 0.012 0.000 0.767 260 L CB -0.735 41.329 42.059 0.008 0.000 0.890 260 L HN 0.494 nan 8.230 nan 0.000 0.434 261 E N 0.113 120.320 120.200 0.011 0.000 2.086 261 E HA -0.269 4.081 4.350 0.000 0.000 0.200 261 E C 1.993 178.601 176.600 0.014 0.000 1.012 261 E CA 1.784 58.190 56.400 0.010 0.000 0.812 261 E CB -0.254 29.451 29.700 0.008 0.000 0.743 261 E HN 0.433 nan 8.360 nan 0.000 0.453 262 A N -0.098 122.733 122.820 0.019 0.000 1.859 262 A HA -0.237 4.083 4.320 0.000 0.000 0.217 262 A C 2.523 180.124 177.584 0.028 0.000 1.198 262 A CA 2.331 54.383 52.037 0.025 0.000 0.629 262 A CB -1.064 17.956 19.000 0.033 0.000 0.830 262 A HN 0.207 nan 8.150 nan 0.000 0.446 263 V N -0.121 119.810 119.914 0.029 0.000 2.515 263 V HA -0.223 3.897 4.120 0.000 0.000 0.250 263 V C 1.891 177.997 176.094 0.020 0.000 1.058 263 V CA 1.940 64.257 62.300 0.029 0.000 1.064 263 V CB -0.894 30.944 31.823 0.026 0.000 0.675 263 V HN 0.667 nan 8.190 nan 0.000 0.461 264 Q N -0.277 119.532 119.800 0.016 0.000 2.211 264 Q HA 0.274 4.614 4.340 0.000 0.000 0.231 264 Q C 1.653 177.659 176.000 0.011 0.000 0.865 264 Q CA 0.436 56.246 55.803 0.011 0.000 0.997 264 Q CB 0.695 29.438 28.738 0.008 0.000 1.101 264 Q HN 0.651 nan 8.270 nan 0.000 0.468 265 G N -0.304 108.504 108.800 0.013 0.000 2.798 265 G HA2 0.275 4.235 3.960 0.000 0.000 0.200 265 G HA3 0.275 4.235 3.960 0.000 0.000 0.200 265 G C 0.819 175.727 174.900 0.013 0.000 1.092 265 G CA 0.590 45.697 45.100 0.012 0.000 0.800 265 G HN 0.413 nan 8.290 nan 0.000 0.566 266 G N -0.813 107.997 108.800 0.017 0.000 4.611 266 G HA2 0.183 4.143 3.960 0.000 0.000 0.220 266 G HA3 0.183 4.143 3.960 0.000 0.000 0.220 266 G C -0.371 174.544 174.900 0.025 0.000 0.717 266 G CA 0.154 45.265 45.100 0.018 0.000 0.953 266 G HN 0.420 nan 8.290 nan 0.000 0.728 267 V N 1.992 121.925 119.914 0.030 0.000 2.465 267 V HA 0.398 4.518 4.120 0.000 0.000 0.279 267 V C 1.754 177.877 176.094 0.048 0.000 1.045 267 V CA 0.488 62.813 62.300 0.042 0.000 0.938 267 V CB 1.033 32.885 31.823 0.048 0.000 0.986 267 V HN 0.239 nan 8.190 nan 0.000 0.467 268 T N 3.542 118.131 114.554 0.059 0.000 2.474 268 T HA -0.084 4.266 4.350 0.000 0.000 0.254 268 T C 0.778 175.526 174.700 0.080 0.000 1.191 268 T CA 1.827 63.966 62.100 0.065 0.000 1.231 268 T CB -0.060 68.857 68.868 0.081 0.000 0.865 268 T HN 0.816 nan 8.240 nan 0.000 0.398 269 S N -0.165 115.610 115.700 0.125 0.000 2.648 269 S HA 0.800 5.270 4.470 0.000 0.000 0.305 269 S C -0.904 173.810 174.600 0.190 0.000 1.094 269 S CA -1.029 57.259 58.200 0.147 0.000 0.983 269 S CB 2.267 65.593 63.200 0.210 0.000 1.101 269 S HN 0.682 nan 8.310 nan 0.000 0.514 270 A N 1.404 124.329 122.820 0.174 0.000 2.375 270 A HA 0.631 4.951 4.320 0.000 0.000 0.295 270 A C -1.012 176.681 177.584 0.182 0.000 1.066 270 A CA -0.706 51.444 52.037 0.189 0.000 0.722 270 A CB 0.612 19.665 19.000 0.089 0.000 1.206 270 A HN 0.931 nan 8.150 nan 0.000 0.435 271 H N 2.999 122.085 119.070 0.026 0.000 2.551 271 H HA 0.379 4.936 4.556 0.000 0.000 0.321 271 H C -0.806 174.533 175.328 0.018 0.000 1.028 271 H CA -0.504 55.558 56.048 0.023 0.000 1.215 271 H CB 1.610 31.386 29.762 0.023 0.000 1.414 271 H HN 0.525 nan 8.280 nan 0.000 0.480 272 I N 5.580 126.213 120.570 0.105 0.000 2.337 272 I HA 0.168 4.338 4.170 0.000 0.000 0.291 272 I C -0.008 176.144 176.117 0.058 0.000 1.046 272 I CA 0.030 61.365 61.300 0.059 0.000 1.324 272 I CB 0.419 38.437 38.000 0.029 0.000 1.409 272 I HN 0.374 nan 8.210 nan 0.000 0.494 273 I N 4.891 125.488 120.570 0.045 0.000 3.108 273 I HA 0.319 4.489 4.170 0.000 0.000 0.312 273 I C -0.394 175.723 176.117 0.001 0.000 1.095 273 I CA -0.894 60.429 61.300 0.038 0.000 1.000 273 I CB 2.002 40.037 38.000 0.058 0.000 1.229 273 I HN 0.380 nan 8.210 nan 0.000 0.454 274 D N 2.006 122.407 120.400 0.001 0.000 2.313 274 D HA 0.228 4.868 4.640 0.000 0.000 0.239 274 D C 0.796 177.075 176.300 -0.035 0.000 1.142 274 D CA -0.085 53.902 54.000 -0.023 0.000 0.847 274 D CB 1.853 42.646 40.800 -0.012 0.000 1.082 274 D HN 0.707 nan 8.370 nan 0.000 0.480 275 G N 3.520 112.266 108.800 -0.090 0.000 2.623 275 G HA2 -0.138 3.822 3.960 0.000 0.000 0.214 275 G HA3 -0.138 3.822 3.960 0.000 0.000 0.214 275 G C 1.370 176.209 174.900 -0.101 0.000 1.138 275 G CA -0.060 44.958 45.100 -0.136 0.000 0.794 275 G HN 0.471 nan 8.290 nan 0.000 0.535 276 R N -0.229 120.224 120.500 -0.079 0.000 2.285 276 R HA 0.055 4.395 4.340 0.000 0.000 0.213 276 R C 0.205 176.498 176.300 -0.012 0.000 1.068 276 R CA -0.051 56.020 56.100 -0.049 0.000 1.004 276 R CB -0.056 30.217 30.300 -0.044 0.000 0.873 276 R HN 0.204 nan 8.270 nan 0.000 0.467 277 V N 3.646 123.559 119.914 -0.001 0.000 2.488 277 V HA 0.129 4.249 4.120 0.000 0.000 0.277 277 V C -2.019 174.097 176.094 0.036 0.000 1.046 277 V CA -1.920 60.389 62.300 0.016 0.000 0.986 277 V CB 1.101 32.935 31.823 0.018 0.000 0.989 277 V HN -0.009 nan 8.190 nan 0.000 0.475 278 P HA 0.121 nan 4.420 nan 0.000 0.267 278 P C 0.349 177.668 177.300 0.032 0.000 1.205 278 P CA 0.219 63.340 63.100 0.036 0.000 0.765 278 P CB 0.017 31.727 31.700 0.018 0.000 0.828 279 N N 0.715 119.443 118.700 0.047 0.000 2.741 279 N HA -0.283 4.457 4.740 0.000 0.000 0.251 279 N C 1.028 176.571 175.510 0.054 0.000 1.112 279 N CA 0.289 53.358 53.050 0.031 0.000 0.750 279 N CB -1.056 37.417 38.487 -0.023 0.000 1.119 279 N HN 0.509 nan 8.380 nan 0.000 0.561 280 A N 0.246 123.117 122.820 0.085 0.000 1.927 280 A HA -0.204 4.116 4.320 0.000 0.000 0.220 280 A C 2.201 179.844 177.584 0.098 0.000 1.185 280 A CA 2.213 54.300 52.037 0.084 0.000 0.639 280 A CB -0.465 18.585 19.000 0.085 0.000 0.820 280 A HN 0.253 nan 8.150 nan 0.000 0.451 281 V N -0.678 119.320 119.914 0.140 0.000 2.244 281 V HA -0.227 3.893 4.120 0.000 0.000 0.244 281 V C 2.448 178.592 176.094 0.083 0.000 1.042 281 V CA 1.984 64.355 62.300 0.119 0.000 1.006 281 V CB -0.723 31.192 31.823 0.153 0.000 0.641 281 V HN 0.601 nan 8.190 nan 0.000 0.446 282 L N -0.484 120.780 121.223 0.069 0.000 2.129 282 L HA -0.210 4.130 4.340 0.000 0.000 0.212 282 L C 2.121 179.079 176.870 0.148 0.000 1.087 282 L CA 1.915 56.798 54.840 0.072 0.000 0.757 282 L CB -0.453 41.548 42.059 -0.096 0.000 0.896 282 L HN 0.242 nan 8.230 nan 0.000 0.434 283 L N -1.187 120.089 121.223 0.088 0.000 2.109 283 L HA -0.100 4.240 4.340 0.000 0.000 0.207 283 L C 2.105 179.073 176.870 0.164 0.000 1.086 283 L CA 0.730 55.636 54.840 0.110 0.000 0.760 283 L CB -0.566 41.529 42.059 0.061 0.000 0.910 283 L HN 0.215 nan 8.230 nan 0.000 0.437 284 E N -0.157 120.113 120.200 0.117 0.000 2.511 284 E HA -0.018 4.332 4.350 0.000 0.000 0.196 284 E C 1.609 178.219 176.600 0.017 0.000 1.066 284 E CA 0.608 57.057 56.400 0.081 0.000 0.871 284 E CB 0.468 30.188 29.700 0.033 0.000 0.863 284 E HN 0.514 nan 8.360 nan 0.000 0.520 285 I N -1.020 119.597 120.570 0.078 0.000 4.227 285 I HA 0.032 4.202 4.170 0.000 0.000 0.334 285 I C 0.277 176.275 176.117 -0.199 0.000 1.341 285 I CA 0.080 61.292 61.300 -0.146 0.000 1.123 285 I CB 0.394 38.218 38.000 -0.293 0.000 1.097 285 I HN -0.123 nan 8.210 nan 0.000 0.399 286 F N 0.294 120.259 119.950 0.024 0.000 2.661 286 F HA 0.311 4.838 4.527 0.000 0.000 0.306 286 F C 0.238 176.075 175.800 0.062 0.000 1.094 286 F CA 0.045 58.074 58.000 0.048 0.000 1.254 286 F CB 0.530 39.544 39.000 0.024 0.000 1.040 286 F HN -0.179 nan 8.300 nan 0.000 0.562 287 T N -1.233 113.430 114.554 0.181 0.000 2.982 287 T HA 0.112 4.462 4.350 0.000 0.000 0.321 287 T C 0.171 174.956 174.700 0.141 0.000 1.229 287 T CA -0.625 61.559 62.100 0.140 0.000 1.044 287 T CB 2.666 71.610 68.868 0.126 0.000 1.184 287 T HN -0.145 nan 8.240 nan 0.000 0.477 288 D N 1.676 122.149 120.400 0.122 0.000 2.201 288 D HA -0.044 4.596 4.640 0.000 0.000 0.209 288 D C 1.404 177.765 176.300 0.101 0.000 0.961 288 D CA 0.665 54.744 54.000 0.132 0.000 0.861 288 D CB 0.122 40.982 40.800 0.098 0.000 0.997 288 D HN 0.582 nan 8.370 nan 0.000 0.486 289 S N 0.817 116.560 115.700 0.072 0.000 3.944 289 S HA 0.334 4.804 4.470 0.000 0.000 0.215 289 S C 0.917 175.549 174.600 0.054 0.000 1.220 289 S CA -0.233 57.996 58.200 0.048 0.000 0.950 289 S CB -0.655 62.568 63.200 0.038 0.000 1.615 289 S HN 0.269 nan 8.310 nan 0.000 0.466 290 G N 1.587 110.421 108.800 0.056 0.000 2.163 290 G HA2 0.210 4.170 3.960 0.000 0.000 0.239 290 G HA3 0.210 4.170 3.960 0.000 0.000 0.239 290 G C 0.343 175.273 174.900 0.050 0.000 1.148 290 G CA -0.123 45.019 45.100 0.069 0.000 0.880 290 G HN 1.517 nan 8.290 nan 0.000 0.466 291 V N 1.795 121.749 119.914 0.066 0.000 2.135 291 V HA 0.734 4.854 4.120 0.000 0.000 0.287 291 V C 0.860 176.980 176.094 0.043 0.000 1.607 291 V CA 0.017 62.345 62.300 0.047 0.000 1.585 291 V CB -0.865 30.986 31.823 0.048 0.000 1.470 291 V HN 1.655 nan 8.190 nan 0.000 0.513 292 G N 0.532 109.351 108.800 0.032 0.000 2.350 292 G HA2 0.272 4.232 3.960 0.000 0.000 0.304 292 G HA3 0.272 4.232 3.960 0.000 0.000 0.304 292 G C -0.545 174.361 174.900 0.009 0.000 1.421 292 G CA -0.326 44.789 45.100 0.026 0.000 0.934 292 G HN 0.368 nan 8.290 nan 0.000 0.632 293 T N 0.097 114.653 114.554 0.003 0.000 2.923 293 T HA 0.321 4.671 4.350 0.000 0.000 0.320 293 T C -0.041 174.622 174.700 -0.061 0.000 1.074 293 T CA 0.833 62.922 62.100 -0.018 0.000 1.131 293 T CB 0.519 69.384 68.868 -0.005 0.000 1.058 293 T HN 1.416 nan 8.240 nan 0.000 0.535 294 L N 4.711 125.868 121.223 -0.110 0.000 2.595 294 L HA 0.466 4.806 4.340 0.000 0.000 0.259 294 L C -0.876 175.902 176.870 -0.154 0.000 1.033 294 L CA -0.318 54.372 54.840 -0.250 0.000 0.901 294 L CB 0.483 42.356 42.059 -0.309 0.000 1.151 294 L HN 0.614 nan 8.230 nan 0.000 0.453 295 I N 2.385 122.895 120.570 -0.100 0.000 2.474 295 I HA 0.422 4.592 4.170 0.000 0.000 0.287 295 I C 0.239 176.334 176.117 -0.037 0.000 1.048 295 I CA -0.140 61.133 61.300 -0.046 0.000 1.383 295 I CB 1.362 39.353 38.000 -0.014 0.000 1.412 295 I HN 0.640 nan 8.210 nan 0.000 0.531 296 S N 4.566 120.254 115.700 -0.021 0.000 2.612 296 S HA 0.140 4.610 4.470 0.000 0.000 0.167 296 S C 0.460 175.059 174.600 -0.000 0.000 0.961 296 S CA -0.666 57.532 58.200 -0.004 0.000 1.085 296 S CB 0.120 63.314 63.200 -0.010 0.000 1.477 296 S HN 0.608 nan 8.310 nan 0.000 0.413 297 N N 2.144 120.847 118.700 0.004 0.000 2.635 297 N HA -0.023 4.717 4.740 0.000 0.000 0.191 297 N C 0.971 176.484 175.510 0.005 0.000 1.155 297 N CA 0.762 53.814 53.050 0.003 0.000 0.927 297 N CB -0.033 38.456 38.487 0.005 0.000 0.976 297 N HN 0.825 nan 8.380 nan 0.000 0.448 298 R N 0.000 120.505 120.500 0.008 0.000 2.786 298 R HA 0.000 4.340 4.340 0.000 0.000 0.208 298 R CA 0.000 nan 56.100 nan 0.000 0.921 298 R CB 0.000 nan 30.300 nan 0.000 0.687 298 R HN 0.000 nan 8.270 nan 0.000 0.535