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 2zu8_1_A DATA FIRST_RESID 2 DATA SEQUENCE LLEAPVYKEI FGAVTIHEVQ KVIKXDTXXX XVPIYTISNI PREKIYDLLG DATA SEQUENCE KXAVIVPXKN EKLHLVDGVL KAIPHKCPII IVSNSKREGP NRYKLEVDLI DATA SEQUENCE RHFYNLTHSK IIXIHQKDPG LAKAFKEVGY TDILDENGXI RSGKGEGXLV DATA SEQUENCE GLLLAKAIGA EYVGFVDADN YIPGAVNEYV KDYAAGFLXS ESEYTXVRLH DATA SEQUENCE WXXXXXXXXX XXXXXXWGRV SEITNHYLNL LVSEHTAFET TIXVTGNAGE DATA SEQUENCE HAXTXKLAEI LPFSTGYSIE PYEIVYILER FGKWENVEEF KDVFDQGIEI DATA SEQUENCE FQIETLNPHF HEDKGKEHVK EXLLLSLATI YHSKLATDNL RKRILKDLRD DATA SEQUENCE HGILGENXXP PKPLVXRPIK EIPIKEWXDI VEGNSETLLR FEL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.861 176.870 -0.015 0.000 1.165 2 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 2 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 3 L N 0.557 121.770 121.223 -0.017 0.000 2.403 3 L HA 0.514 4.855 4.340 0.001 0.000 0.253 3 L C -0.523 176.343 176.870 -0.007 0.000 1.045 3 L CA -0.697 54.136 54.840 -0.012 0.000 0.845 3 L CB 2.170 44.214 42.059 -0.025 0.000 1.447 3 L HN 0.638 nan 8.230 nan 0.000 0.411 4 E N 0.895 121.097 120.200 0.003 0.000 2.259 4 E HA 0.449 4.800 4.350 0.001 0.000 0.281 4 E C -0.034 176.564 176.600 -0.003 0.000 1.037 4 E CA -0.488 55.912 56.400 0.001 0.000 0.854 4 E CB 1.347 31.055 29.700 0.014 0.000 1.051 4 E HN 0.621 nan 8.360 nan 0.000 0.409 5 A N 5.000 127.807 122.820 -0.021 0.000 2.586 5 A HA 0.032 4.353 4.320 0.001 0.000 0.231 5 A C -1.887 175.698 177.584 0.002 0.000 1.055 5 A CA -0.777 51.246 52.037 -0.023 0.000 0.756 5 A CB -0.328 18.641 19.000 -0.051 0.000 0.988 5 A HN 0.405 nan 8.150 nan 0.000 0.509 6 P HA 0.169 nan 4.420 nan 0.000 0.231 6 P C 0.703 178.029 177.300 0.044 0.000 1.756 6 P CA -0.109 62.985 63.100 -0.011 0.000 0.990 6 P CB 0.172 31.810 31.700 -0.103 0.000 1.973 7 V N -0.137 119.815 119.914 0.063 0.000 2.323 7 V HA -0.130 3.991 4.120 0.001 0.000 0.244 7 V C 0.930 177.114 176.094 0.150 0.000 1.041 7 V CA 1.327 63.674 62.300 0.077 0.000 1.025 7 V CB -0.589 31.255 31.823 0.036 0.000 0.656 7 V HN 0.249 nan 8.190 nan 0.000 0.451 8 Y N 2.248 122.565 120.300 0.028 0.000 2.420 8 Y HA 0.604 5.155 4.550 0.001 0.000 0.334 8 Y C -0.031 175.876 175.900 0.011 0.000 1.094 8 Y CA -1.476 56.628 58.100 0.008 0.000 1.126 8 Y CB 0.916 39.370 38.460 -0.010 0.000 1.217 8 Y HN 0.284 nan 8.280 nan 0.000 0.462 9 K N 2.196 122.006 120.400 -0.982 0.000 2.614 9 K HA 0.589 4.910 4.320 0.001 0.000 0.293 9 K C -1.867 174.134 176.600 -0.999 0.000 1.045 9 K CA -1.128 54.586 56.287 -0.956 0.000 0.880 9 K CB 1.984 34.130 32.500 -0.590 0.000 1.552 9 K HN 0.587 nan 8.250 nan 0.000 0.404 10 E N 0.596 120.358 120.200 -0.730 0.000 2.275 10 E HA 0.473 4.824 4.350 0.001 0.000 0.270 10 E C -1.391 174.722 176.600 -0.813 0.000 0.882 10 E CA -0.653 55.317 56.400 -0.716 0.000 0.758 10 E CB 2.045 31.358 29.700 -0.646 0.000 1.195 10 E HN 0.426 nan 8.360 nan 0.000 0.419 11 I N 3.573 123.656 120.570 -0.811 0.000 2.433 11 I HA 0.433 4.604 4.170 0.001 0.000 0.292 11 I C -1.056 174.624 176.117 -0.728 0.000 1.001 11 I CA -0.801 60.126 61.300 -0.622 0.000 1.119 11 I CB 0.938 38.759 38.000 -0.299 0.000 1.289 11 I HN 0.425 nan 8.210 nan 0.000 0.438 12 F N 3.999 123.905 119.950 -0.073 0.000 2.577 12 F HA 0.600 5.128 4.527 0.001 0.000 0.344 12 F C 0.852 176.609 175.800 -0.071 0.000 1.145 12 F CA -0.530 57.438 58.000 -0.054 0.000 0.996 12 F CB 1.265 40.214 39.000 -0.085 0.000 1.248 12 F HN 0.766 nan 8.300 nan 0.000 0.447 13 G N 2.246 111.127 108.800 0.134 0.000 2.561 13 G HA2 -0.185 3.776 3.960 0.001 0.000 0.289 13 G HA3 -0.185 3.776 3.960 0.001 0.000 0.289 13 G C 0.800 175.620 174.900 -0.134 0.000 1.169 13 G CA 0.284 45.321 45.100 -0.104 0.000 0.980 13 G HN 1.243 nan 8.290 nan 0.000 0.550 14 A N -0.575 122.008 122.820 -0.396 0.000 2.415 14 A HA 0.642 4.963 4.320 0.001 0.000 0.248 14 A C 0.527 177.995 177.584 -0.193 0.000 1.299 14 A CA 1.112 52.991 52.037 -0.262 0.000 0.899 14 A CB 0.113 18.857 19.000 -0.426 0.000 0.997 14 A HN 1.426 nan 8.150 nan 0.000 0.506 15 V N 0.974 120.806 119.914 -0.137 0.000 2.370 15 V HA 0.365 4.486 4.120 0.001 0.000 0.283 15 V C -0.063 175.949 176.094 -0.137 0.000 1.023 15 V CA -0.195 62.031 62.300 -0.123 0.000 0.857 15 V CB 1.316 33.110 31.823 -0.048 0.000 0.985 15 V HN 0.285 nan 8.190 nan 0.000 0.443 16 T N 6.691 121.121 114.554 -0.206 0.000 2.770 16 T HA 0.611 4.962 4.350 0.001 0.000 0.283 16 T C -0.212 174.237 174.700 -0.417 0.000 0.988 16 T CA -0.092 61.800 62.100 -0.346 0.000 0.957 16 T CB 0.660 69.287 68.868 -0.402 0.000 0.930 16 T HN 0.400 nan 8.240 nan 0.000 0.443 17 I N 3.783 124.102 120.570 -0.418 0.000 2.354 17 I HA 0.299 4.470 4.170 0.001 0.000 0.286 17 I C 0.177 176.020 176.117 -0.456 0.000 1.007 17 I CA -0.803 60.294 61.300 -0.337 0.000 1.167 17 I CB 0.925 38.858 38.000 -0.113 0.000 1.320 17 I HN 0.637 nan 8.210 nan 0.000 0.458 18 H N 4.181 123.049 119.070 -0.337 0.000 2.629 18 H HA 0.129 4.686 4.556 0.002 0.000 0.357 18 H C 0.152 175.373 175.328 -0.178 0.000 1.121 18 H CA -0.095 55.761 56.048 -0.320 0.000 1.406 18 H CB 0.887 30.387 29.762 -0.437 0.000 1.456 18 H HN 0.531 nan 8.280 nan 0.000 0.579 19 E N 1.726 121.945 120.200 0.031 0.000 2.398 19 E HA 0.034 4.385 4.350 0.001 0.000 0.263 19 E C -0.299 176.368 176.600 0.113 0.000 1.046 19 E CA -0.460 56.013 56.400 0.122 0.000 0.908 19 E CB 0.868 30.766 29.700 0.330 0.000 0.963 19 E HN 0.310 nan 8.360 nan 0.000 0.431 20 V N 3.749 123.720 119.914 0.094 0.000 2.694 20 V HA -0.069 4.052 4.120 0.001 0.000 0.306 20 V C -0.537 175.615 176.094 0.096 0.000 1.054 20 V CA 0.682 63.035 62.300 0.089 0.000 1.161 20 V CB 0.719 32.590 31.823 0.080 0.000 0.916 20 V HN 0.699 nan 8.190 nan 0.000 0.490 21 Q N 5.039 124.898 119.800 0.098 0.000 2.345 21 Q HA 0.552 4.892 4.340 0.001 0.000 0.268 21 Q C -1.088 174.951 176.000 0.065 0.000 1.054 21 Q CA -0.749 55.101 55.803 0.078 0.000 0.835 21 Q CB 2.411 31.197 28.738 0.079 0.000 1.339 21 Q HN 0.675 nan 8.270 nan 0.000 0.447 22 K N 0.793 121.222 120.400 0.048 0.000 2.159 22 K HA 0.406 4.727 4.320 0.001 0.000 0.266 22 K C -0.899 175.718 176.600 0.028 0.000 0.975 22 K CA -0.605 55.706 56.287 0.040 0.000 0.865 22 K CB 1.709 34.230 32.500 0.034 0.000 1.087 22 K HN 0.275 nan 8.250 nan 0.000 0.446 23 V N 4.999 124.930 119.914 0.028 0.000 2.572 23 V HA 0.028 4.149 4.120 0.001 0.000 0.291 23 V C 1.033 177.135 176.094 0.015 0.000 1.039 23 V CA 0.545 62.854 62.300 0.014 0.000 1.055 23 V CB 0.538 32.370 31.823 0.016 0.000 0.969 23 V HN 0.762 nan 8.190 nan 0.000 0.482 24 I N 2.880 123.455 120.570 0.008 0.000 4.032 24 I HA 0.232 4.403 4.170 0.001 0.000 0.313 24 I C 0.772 176.894 176.117 0.008 0.000 1.272 24 I CA 0.305 61.611 61.300 0.010 0.000 1.307 24 I CB 0.578 38.584 38.000 0.011 0.000 1.155 24 I HN 0.570 nan 8.210 nan 0.000 0.431 34 P HA 0.518 nan 4.420 nan 0.000 0.268 34 P C -0.956 176.377 177.300 0.056 0.000 1.205 34 P CA -0.063 63.062 63.100 0.040 0.000 0.771 34 P CB 0.428 32.156 31.700 0.046 0.000 0.858 35 I N 2.421 123.026 120.570 0.059 0.000 2.406 35 I HA 0.191 4.361 4.170 0.001 0.000 0.290 35 I C -0.170 176.017 176.117 0.117 0.000 0.999 35 I CA -1.193 60.156 61.300 0.081 0.000 1.124 35 I CB 0.998 39.030 38.000 0.054 0.000 1.289 35 I HN 0.333 nan 8.210 nan 0.000 0.441 36 Y N 6.096 126.401 120.300 0.009 0.000 2.811 36 Y HA -0.136 4.414 4.550 0.000 0.000 0.334 36 Y C 1.634 177.542 175.900 0.012 0.000 1.247 36 Y CA 1.320 59.426 58.100 0.011 0.000 1.526 36 Y CB 0.390 38.855 38.460 0.010 0.000 1.284 36 Y HN 0.873 nan 8.280 nan 0.000 0.586 37 T N 2.083 116.406 114.554 -0.385 0.000 4.386 37 T HA -0.214 4.136 4.350 0.001 0.000 0.320 37 T C -0.369 174.273 174.700 -0.097 0.000 0.916 37 T CA 0.956 62.898 62.100 -0.264 0.000 2.028 37 T CB -2.411 66.326 68.868 -0.219 0.000 1.935 37 T HN 0.413 nan 8.240 nan 0.000 0.894 38 I N 0.693 121.229 120.570 -0.056 0.000 2.545 38 I HA 0.542 4.713 4.170 0.001 0.000 0.292 38 I C 0.246 176.349 176.117 -0.023 0.000 1.040 38 I CA -0.877 60.410 61.300 -0.022 0.000 1.068 38 I CB 2.234 40.236 38.000 0.004 0.000 1.251 38 I HN 0.254 nan 8.210 nan 0.000 0.424 39 S N 4.731 120.417 115.700 -0.024 0.000 2.489 39 S HA 0.397 4.867 4.470 0.001 0.000 0.291 39 S C -0.121 174.465 174.600 -0.023 0.000 1.151 39 S CA -0.606 57.578 58.200 -0.026 0.000 1.082 39 S CB 1.272 64.449 63.200 -0.037 0.000 1.019 39 S HN 0.586 nan 8.310 nan 0.000 0.492 40 N N 2.559 121.248 118.700 -0.019 0.000 2.446 40 N HA 0.343 5.084 4.740 0.001 0.000 0.265 40 N C -1.323 174.171 175.510 -0.026 0.000 0.975 40 N CA -0.541 52.499 53.050 -0.017 0.000 0.928 40 N CB 0.391 38.876 38.487 -0.004 0.000 1.160 40 N HN 0.379 nan 8.380 nan 0.000 0.495 41 I N 4.656 125.204 120.570 -0.036 0.000 2.428 41 I HA 0.357 4.528 4.170 0.001 0.000 0.279 41 I C -2.196 173.898 176.117 -0.038 0.000 1.040 41 I CA -2.213 59.058 61.300 -0.048 0.000 1.171 41 I CB 0.400 38.353 38.000 -0.077 0.000 1.312 41 I HN 0.321 nan 8.210 nan 0.000 0.470 42 P HA 0.249 nan 4.420 nan 0.000 0.268 42 P C 1.010 178.311 177.300 0.002 0.000 1.205 42 P CA -0.218 62.882 63.100 0.000 0.000 0.771 42 P CB 0.846 32.554 31.700 0.013 0.000 0.858 43 R N 1.673 122.194 120.500 0.036 0.000 2.119 43 R HA -0.257 4.084 4.340 0.001 0.000 0.246 43 R C 1.737 178.142 176.300 0.174 0.000 1.146 43 R CA 1.925 58.081 56.100 0.093 0.000 0.962 43 R CB -0.392 30.055 30.300 0.246 0.000 0.863 43 R HN 0.581 nan 8.270 nan 0.000 0.442 44 E N 0.391 120.678 120.200 0.145 0.000 2.070 44 E HA -0.224 4.127 4.350 0.001 0.000 0.197 44 E C 1.816 178.474 176.600 0.098 0.000 1.004 44 E CA 1.682 58.163 56.400 0.135 0.000 0.805 44 E CB -0.004 29.741 29.700 0.075 0.000 0.744 44 E HN 0.342 nan 8.360 nan 0.000 0.451 45 K N 0.122 120.544 120.400 0.038 0.000 2.062 45 K HA -0.031 4.290 4.320 0.001 0.000 0.205 45 K C 2.256 178.835 176.600 -0.036 0.000 1.051 45 K CA 1.094 57.383 56.287 0.004 0.000 0.941 45 K CB -0.163 32.329 32.500 -0.013 0.000 0.719 45 K HN 0.117 nan 8.250 nan 0.000 0.440 46 I N 0.314 120.819 120.570 -0.109 0.000 2.226 46 I HA -0.287 3.884 4.170 0.001 0.000 0.245 46 I C 2.035 178.010 176.117 -0.236 0.000 1.100 46 I CA 1.384 62.551 61.300 -0.220 0.000 1.374 46 I CB -0.287 37.497 38.000 -0.360 0.000 1.057 46 I HN 0.088 nan 8.210 nan 0.000 0.413 47 Y N 1.351 121.652 120.300 0.002 0.000 2.242 47 Y HA -0.259 4.291 4.550 0.000 0.000 0.291 47 Y C 2.223 178.133 175.900 0.016 0.000 1.137 47 Y CA 1.635 59.743 58.100 0.012 0.000 1.181 47 Y CB -0.816 37.652 38.460 0.014 0.000 0.989 47 Y HN 0.470 nan 8.280 nan 0.000 0.527 48 D N -1.403 119.081 120.400 0.140 0.000 2.347 48 D HA -0.096 4.545 4.640 0.001 0.000 0.215 48 D C 1.766 178.104 176.300 0.063 0.000 0.976 48 D CA 0.418 54.477 54.000 0.098 0.000 0.884 48 D CB -0.335 40.510 40.800 0.074 0.000 0.915 48 D HN 0.209 nan 8.370 nan 0.000 0.526 49 L N 0.245 121.484 121.223 0.027 0.000 2.209 49 L HA 0.207 4.548 4.340 0.001 0.000 0.207 49 L C 1.807 178.675 176.870 -0.004 0.000 1.094 49 L CA 1.140 55.972 54.840 -0.013 0.000 0.790 49 L CB -0.508 41.493 42.059 -0.097 0.000 0.932 49 L HN 0.127 nan 8.230 nan 0.000 0.447 50 L N -0.366 120.866 121.223 0.015 0.000 2.079 50 L HA -0.149 4.192 4.340 0.001 0.000 0.210 50 L C 2.336 179.249 176.870 0.071 0.000 1.081 50 L CA 1.301 56.167 54.840 0.044 0.000 0.752 50 L CB -1.394 40.709 42.059 0.074 0.000 0.896 50 L HN 0.466 nan 8.230 nan 0.000 0.433 51 G N -0.403 108.445 108.800 0.081 0.000 2.586 51 G HA2 -0.147 3.814 3.960 0.001 0.000 0.215 51 G HA3 -0.147 3.814 3.960 0.001 0.000 0.215 51 G C 0.899 175.842 174.900 0.071 0.000 1.128 51 G CA 0.212 45.356 45.100 0.073 0.000 0.774 51 G HN 0.241 nan 8.290 nan 0.000 0.543 55 V N 3.745 123.644 119.914 -0.026 0.000 2.383 55 V HA 0.413 4.534 4.120 0.001 0.000 0.275 55 V C 0.038 176.089 176.094 -0.072 0.000 1.036 55 V CA -0.090 62.189 62.300 -0.035 0.000 0.889 55 V CB 1.082 32.936 31.823 0.052 0.000 0.985 55 V HN 0.670 nan 8.190 nan 0.000 0.459 56 I N 5.335 125.795 120.570 -0.183 0.000 2.359 56 I HA 0.394 4.565 4.170 0.001 0.000 0.294 56 I C -0.414 175.732 176.117 0.048 0.000 0.987 56 I CA -0.540 60.701 61.300 -0.099 0.000 1.225 56 I CB 1.841 39.720 38.000 -0.201 0.000 1.366 56 I HN 0.271 nan 8.210 nan 0.000 0.466 57 V N 8.273 128.228 119.914 0.067 0.000 2.305 57 V HA 0.300 4.421 4.120 0.001 0.000 0.275 57 V C -1.920 174.213 176.094 0.066 0.000 1.020 57 V CA -1.360 60.984 62.300 0.073 0.000 0.811 57 V CB 0.775 32.616 31.823 0.029 0.000 1.031 57 V HN 0.608 nan 8.190 nan 0.000 0.439 61 N N 2.499 121.203 118.700 0.006 0.000 2.714 61 N HA -0.162 4.579 4.740 0.001 0.000 0.253 61 N C -1.065 174.422 175.510 -0.038 0.000 1.024 61 N CA 1.260 54.310 53.050 0.000 0.000 0.726 61 N CB -0.448 38.045 38.487 0.010 0.000 0.908 61 N HN 0.672 nan 8.380 nan 0.000 0.542 62 E N 0.574 120.737 120.200 -0.063 0.000 2.222 62 E HA 0.281 4.632 4.350 0.001 0.000 0.272 62 E C 0.497 177.019 176.600 -0.131 0.000 0.982 62 E CA -0.648 55.681 56.400 -0.118 0.000 0.842 62 E CB 1.358 30.965 29.700 -0.156 0.000 1.144 62 E HN 0.119 nan 8.360 nan 0.000 0.397 63 K N 1.543 121.834 120.400 -0.182 0.000 2.484 63 K HA -0.040 4.281 4.320 0.001 0.000 0.280 63 K C 1.142 177.581 176.600 -0.268 0.000 1.013 63 K CA -0.377 55.789 56.287 -0.202 0.000 1.029 63 K CB 0.435 32.773 32.500 -0.270 0.000 0.902 63 K HN 0.179 nan 8.250 nan 0.000 0.481 64 L N 3.092 124.231 121.223 -0.140 0.000 2.042 64 L HA -0.211 4.130 4.340 0.001 0.000 0.210 64 L C 2.239 179.037 176.870 -0.120 0.000 1.076 64 L CA 1.938 56.719 54.840 -0.098 0.000 0.749 64 L CB -1.218 40.835 42.059 -0.011 0.000 0.893 64 L HN 0.793 nan 8.230 nan 0.000 0.432 65 H N -3.348 115.701 119.070 -0.035 0.000 2.491 65 H HA -0.085 4.472 4.556 0.001 0.000 0.290 65 H C 2.044 177.338 175.328 -0.056 0.000 1.050 65 H CA 1.011 57.041 56.048 -0.030 0.000 1.309 65 H CB -0.513 29.242 29.762 -0.012 0.000 1.392 65 H HN 0.211 nan 8.280 nan 0.000 0.554 66 L N 0.332 121.155 121.223 -0.666 0.000 2.044 66 L HA -0.078 4.263 4.340 0.001 0.000 0.205 66 L C 2.461 179.169 176.870 -0.269 0.000 1.075 66 L CA 0.765 55.345 54.840 -0.432 0.000 0.747 66 L CB -0.317 41.418 42.059 -0.541 0.000 0.903 66 L HN 0.243 nan 8.230 nan 0.000 0.435 67 V N -0.301 119.461 119.914 -0.254 0.000 2.392 67 V HA -0.344 3.777 4.120 0.001 0.000 0.249 67 V C 2.180 178.154 176.094 -0.200 0.000 1.059 67 V CA 2.008 64.189 62.300 -0.197 0.000 1.051 67 V CB -0.608 31.120 31.823 -0.159 0.000 0.658 67 V HN 0.520 nan 8.190 nan 0.000 0.455 68 D N 0.535 120.836 120.400 -0.165 0.000 2.084 68 D HA -0.110 4.531 4.640 0.001 0.000 0.194 68 D C 2.235 178.452 176.300 -0.138 0.000 0.990 68 D CA 1.647 55.559 54.000 -0.148 0.000 0.826 68 D CB -0.552 40.227 40.800 -0.034 0.000 0.971 68 D HN 0.334 nan 8.370 nan 0.000 0.453 69 G N -0.120 108.631 108.800 -0.081 0.000 2.442 69 G HA2 -0.217 3.743 3.960 0.001 0.000 0.219 69 G HA3 -0.217 3.743 3.960 0.001 0.000 0.219 69 G C 1.823 176.673 174.900 -0.082 0.000 1.141 69 G CA 1.064 46.133 45.100 -0.052 0.000 0.763 69 G HN 0.314 nan 8.290 nan 0.000 0.554 70 V N 0.881 120.722 119.914 -0.121 0.000 2.307 70 V HA -0.093 4.028 4.120 0.001 0.000 0.245 70 V C 2.907 178.924 176.094 -0.128 0.000 1.045 70 V CA 1.442 63.677 62.300 -0.109 0.000 1.024 70 V CB -0.395 31.358 31.823 -0.117 0.000 0.651 70 V HN 0.359 nan 8.190 nan 0.000 0.449 71 L N -0.470 120.605 121.223 -0.246 0.000 2.131 71 L HA -0.198 4.143 4.340 0.001 0.000 0.210 71 L C 2.444 179.175 176.870 -0.233 0.000 1.092 71 L CA 1.601 56.205 54.840 -0.394 0.000 0.759 71 L CB -0.634 40.847 42.059 -0.962 0.000 0.903 71 L HN 0.286 nan 8.230 nan 0.000 0.435 72 K N -0.052 120.266 120.400 -0.135 0.000 2.365 72 K HA -0.018 4.303 4.320 0.001 0.000 0.199 72 K C 1.849 178.499 176.600 0.084 0.000 1.045 72 K CA 0.950 57.290 56.287 0.089 0.000 0.962 72 K CB -0.012 32.536 32.500 0.080 0.000 0.759 72 K HN 0.281 nan 8.250 nan 0.000 0.469 73 A N 0.707 123.544 122.820 0.027 0.000 2.303 73 A HA 0.189 4.509 4.320 0.001 0.000 0.217 73 A C 0.687 178.296 177.584 0.040 0.000 1.205 73 A CA -0.253 51.799 52.037 0.025 0.000 0.875 73 A CB 0.094 19.083 19.000 -0.018 0.000 0.910 73 A HN 0.066 nan 8.150 nan 0.000 0.501 74 I N 1.811 122.415 120.570 0.057 0.000 2.496 74 I HA 0.165 4.335 4.170 0.001 0.000 0.285 74 I C -2.231 173.954 176.117 0.113 0.000 1.080 74 I CA -1.925 59.420 61.300 0.075 0.000 1.404 74 I CB 0.824 38.867 38.000 0.071 0.000 1.403 74 I HN 0.027 nan 8.210 nan 0.000 0.539 75 P HA -0.118 nan 4.420 nan 0.000 0.263 75 P C 0.455 177.854 177.300 0.165 0.000 1.175 75 P CA 0.391 63.589 63.100 0.163 0.000 0.761 75 P CB 0.387 32.191 31.700 0.174 0.000 0.794 76 H N 4.515 123.647 119.070 0.103 0.000 2.390 76 H HA -0.189 4.367 4.556 0.001 0.000 0.298 76 H C 1.552 176.932 175.328 0.087 0.000 1.106 76 H CA 2.204 58.302 56.048 0.083 0.000 1.297 76 H CB 0.218 30.004 29.762 0.040 0.000 1.375 76 H HN 0.376 nan 8.280 nan 0.000 0.509 77 K N -0.508 119.942 120.400 0.083 0.000 2.487 77 K HA 0.091 4.412 4.320 0.001 0.000 0.192 77 K C -0.314 176.297 176.600 0.019 0.000 1.027 77 K CA 0.227 56.534 56.287 0.032 0.000 1.054 77 K CB -0.097 32.480 32.500 0.128 0.000 0.824 77 K HN 0.115 nan 8.250 nan 0.000 0.510 78 C N 2.941 122.255 119.300 0.024 0.000 2.369 78 C HA 0.407 4.868 4.460 0.001 0.000 0.358 78 C C -2.346 172.656 174.990 0.019 0.000 1.274 78 C CA -1.582 57.459 59.018 0.039 0.000 1.935 78 C CB 0.722 28.500 27.740 0.064 0.000 2.431 78 C HN 0.357 nan 8.230 nan 0.000 0.545 79 P HA 0.396 nan 4.420 nan 0.000 0.280 79 P C -0.725 176.599 177.300 0.041 0.000 1.244 79 P CA 0.031 63.150 63.100 0.031 0.000 0.784 79 P CB 0.388 32.106 31.700 0.030 0.000 0.913 80 I N 3.993 124.602 120.570 0.064 0.000 2.353 80 I HA 0.367 4.538 4.170 0.001 0.000 0.293 80 I C 0.220 176.378 176.117 0.067 0.000 0.992 80 I CA -0.472 60.867 61.300 0.066 0.000 1.268 80 I CB 0.840 38.894 38.000 0.090 0.000 1.387 80 I HN 0.126 nan 8.210 nan 0.000 0.478 81 I N 7.345 127.941 120.570 0.044 0.000 2.410 81 I HA 0.407 4.578 4.170 0.001 0.000 0.286 81 I C -0.505 175.645 176.117 0.054 0.000 1.009 81 I CA -0.293 61.038 61.300 0.050 0.000 1.111 81 I CB 1.563 39.580 38.000 0.028 0.000 1.262 81 I HN 0.374 nan 8.210 nan 0.000 0.443 82 I N 6.960 127.574 120.570 0.074 0.000 2.362 82 I HA 0.396 4.567 4.170 0.001 0.000 0.289 82 I C -0.638 175.531 176.117 0.086 0.000 0.994 82 I CA -0.854 60.490 61.300 0.074 0.000 1.158 82 I CB 1.847 39.895 38.000 0.079 0.000 1.315 82 I HN 0.156 nan 8.210 nan 0.000 0.451 83 V N 5.138 125.089 119.914 0.062 0.000 2.378 83 V HA 0.305 4.426 4.120 0.001 0.000 0.288 83 V C 0.059 176.142 176.094 -0.019 0.000 1.016 83 V CA -0.390 61.930 62.300 0.033 0.000 0.840 83 V CB 1.567 33.409 31.823 0.032 0.000 0.994 83 V HN 0.792 nan 8.190 nan 0.000 0.431 84 S N 3.786 119.450 115.700 -0.061 0.000 2.475 84 S HA 0.447 4.918 4.470 0.001 0.000 0.298 84 S C 0.261 174.545 174.600 -0.526 0.000 1.119 84 S CA -0.503 57.619 58.200 -0.130 0.000 1.085 84 S CB 1.116 64.401 63.200 0.142 0.000 1.028 84 S HN 0.736 nan 8.310 nan 0.000 0.489 85 N N 2.662 121.146 118.700 -0.359 0.000 2.351 85 N HA 0.277 5.018 4.740 0.001 0.000 0.254 85 N C -0.623 174.817 175.510 -0.116 0.000 1.241 85 N CA -0.223 52.595 53.050 -0.387 0.000 0.883 85 N CB 0.401 38.786 38.487 -0.171 0.000 1.202 85 N HN 0.422 nan 8.380 nan 0.000 0.512 86 S N 0.384 116.072 115.700 -0.019 0.000 2.593 86 S HA 0.067 4.538 4.470 0.001 0.000 0.269 86 S C 0.210 174.975 174.600 0.275 0.000 1.334 86 S CA -0.393 57.900 58.200 0.154 0.000 1.015 86 S CB 0.872 64.184 63.200 0.187 0.000 0.912 86 S HN 0.333 nan 8.310 nan 0.000 0.541 87 K N 1.210 121.705 120.400 0.159 0.000 2.511 87 K HA -0.011 4.310 4.320 0.001 0.000 0.280 87 K C 0.853 177.519 176.600 0.110 0.000 1.008 87 K CA 0.378 56.736 56.287 0.119 0.000 1.050 87 K CB 0.319 32.865 32.500 0.076 0.000 0.889 87 K HN 0.534 nan 8.250 nan 0.000 0.484 88 R N 2.349 122.875 120.500 0.043 0.000 2.156 88 R HA 0.007 4.348 4.340 0.001 0.000 0.207 88 R C -0.049 176.251 176.300 -0.000 0.000 1.040 88 R CA 0.807 56.894 56.100 -0.020 0.000 1.013 88 R CB 0.193 30.415 30.300 -0.130 0.000 0.931 88 R HN 0.738 nan 8.270 nan 0.000 0.465 89 E N -0.556 119.649 120.200 0.009 0.000 2.340 89 E HA 0.432 4.783 4.350 0.001 0.000 0.273 89 E C -0.541 176.070 176.600 0.017 0.000 0.891 89 E CA -1.022 55.385 56.400 0.010 0.000 0.757 89 E CB 1.738 31.438 29.700 0.000 0.000 1.231 89 E HN 0.066 nan 8.360 nan 0.000 0.439 90 G N 2.826 111.636 108.800 0.016 0.000 2.370 90 G HA2 -0.180 3.781 3.960 0.001 0.000 0.293 90 G HA3 -0.180 3.781 3.960 0.001 0.000 0.293 90 G C -2.392 172.521 174.900 0.021 0.000 0.992 90 G CA 0.082 45.193 45.100 0.017 0.000 1.247 90 G HN 0.503 nan 8.290 nan 0.000 0.505 91 P HA 0.363 nan 4.420 nan 0.000 0.289 91 P C -0.526 176.796 177.300 0.037 0.000 1.293 91 P CA -1.242 61.874 63.100 0.026 0.000 0.897 91 P CB 1.255 32.970 31.700 0.024 0.000 1.166 92 N N 1.349 120.071 118.700 0.037 0.000 2.434 92 N HA -0.006 4.735 4.740 0.001 0.000 0.273 92 N C 1.005 176.559 175.510 0.073 0.000 1.210 92 N CA 0.215 53.299 53.050 0.056 0.000 0.992 92 N CB -0.336 38.183 38.487 0.052 0.000 1.355 92 N HN 0.316 nan 8.380 nan 0.000 0.495 93 R N 2.737 123.294 120.500 0.094 0.000 2.236 93 R HA -0.072 4.269 4.340 0.001 0.000 0.208 93 R C 1.114 177.495 176.300 0.136 0.000 1.036 93 R CA 0.692 56.848 56.100 0.094 0.000 1.001 93 R CB -0.138 30.215 30.300 0.088 0.000 0.896 93 R HN 0.658 nan 8.270 nan 0.000 0.464 94 Y N 0.827 121.167 120.300 0.066 0.000 2.314 94 Y HA -0.106 4.444 4.550 0.001 0.000 0.293 94 Y C 1.888 177.827 175.900 0.065 0.000 1.129 94 Y CA 1.406 59.565 58.100 0.099 0.000 1.201 94 Y CB 0.027 38.582 38.460 0.159 0.000 0.999 94 Y HN -0.141 nan 8.280 nan 0.000 0.541 95 K N 0.845 121.252 120.400 0.012 0.000 2.097 95 K HA -0.121 4.200 4.320 0.001 0.000 0.206 95 K C 1.850 178.399 176.600 -0.086 0.000 1.049 95 K CA 1.795 58.042 56.287 -0.067 0.000 0.933 95 K CB -0.768 31.740 32.500 0.014 0.000 0.717 95 K HN 0.495 nan 8.250 nan 0.000 0.442 96 L N 0.390 121.589 121.223 -0.040 0.000 1.994 96 L HA -0.192 4.149 4.340 0.001 0.000 0.208 96 L C 2.307 179.142 176.870 -0.058 0.000 1.071 96 L CA 1.851 56.673 54.840 -0.030 0.000 0.745 96 L CB -0.509 41.547 42.059 -0.004 0.000 0.892 96 L HN 0.280 nan 8.230 nan 0.000 0.431 97 E N -0.381 119.765 120.200 -0.090 0.000 2.118 97 E HA -0.202 4.149 4.350 0.001 0.000 0.195 97 E C 2.256 178.768 176.600 -0.148 0.000 0.992 97 E CA 1.292 57.629 56.400 -0.106 0.000 0.804 97 E CB -0.172 29.475 29.700 -0.089 0.000 0.741 97 E HN 0.246 nan 8.360 nan 0.000 0.458 98 V N 1.929 121.673 119.914 -0.283 0.000 2.332 98 V HA -0.269 3.852 4.120 0.001 0.000 0.248 98 V C 1.709 177.780 176.094 -0.038 0.000 1.055 98 V CA 2.013 64.187 62.300 -0.211 0.000 1.038 98 V CB -0.424 31.226 31.823 -0.289 0.000 0.651 98 V HN 0.228 nan 8.190 nan 0.000 0.450 99 D N -0.229 120.152 120.400 -0.032 0.000 2.117 99 D HA -0.149 4.492 4.640 0.001 0.000 0.197 99 D C 1.953 178.298 176.300 0.075 0.000 0.987 99 D CA 1.266 55.281 54.000 0.026 0.000 0.829 99 D CB -0.309 40.495 40.800 0.007 0.000 0.961 99 D HN 0.384 nan 8.370 nan 0.000 0.460 100 L N 0.572 121.829 121.223 0.056 0.000 2.093 100 L HA -0.112 4.229 4.340 0.001 0.000 0.208 100 L C 1.857 178.813 176.870 0.144 0.000 1.085 100 L CA 1.254 56.154 54.840 0.101 0.000 0.755 100 L CB -0.283 41.802 42.059 0.044 0.000 0.904 100 L HN -0.068 nan 8.230 nan 0.000 0.435 101 I N -0.291 120.344 120.570 0.107 0.000 2.394 101 I HA -0.176 3.994 4.170 0.001 0.000 0.251 101 I C 2.626 178.846 176.117 0.172 0.000 1.136 101 I CA 1.180 62.577 61.300 0.162 0.000 1.425 101 I CB -1.174 36.912 38.000 0.144 0.000 1.079 101 I HN 0.361 nan 8.210 nan 0.000 0.425 102 R N -0.760 119.841 120.500 0.169 0.000 2.093 102 R HA -0.113 4.228 4.340 0.001 0.000 0.224 102 R C 2.342 178.714 176.300 0.120 0.000 1.101 102 R CA 0.765 56.962 56.100 0.162 0.000 0.979 102 R CB -0.456 29.971 30.300 0.211 0.000 0.877 102 R HN 0.461 nan 8.270 nan 0.000 0.441 103 H N -0.141 118.968 119.070 0.065 0.000 2.389 103 H HA -0.135 4.422 4.556 0.001 0.000 0.299 103 H C 1.771 177.116 175.328 0.028 0.000 1.081 103 H CA 1.405 57.476 56.048 0.037 0.000 1.345 103 H CB 0.090 29.881 29.762 0.049 0.000 1.393 103 H HN 0.145 nan 8.280 nan 0.000 0.520 104 F N 0.915 120.777 119.950 -0.146 0.000 2.186 104 F HA -0.206 4.322 4.527 0.001 0.000 0.299 104 F C 2.256 177.912 175.800 -0.240 0.000 1.090 104 F CA 1.273 59.156 58.000 -0.194 0.000 1.307 104 F CB -0.772 38.177 39.000 -0.084 0.000 1.019 104 F HN 0.148 nan 8.300 nan 0.000 0.489 105 Y N 1.306 121.294 120.300 -0.520 0.000 2.263 105 Y HA -0.130 4.421 4.550 0.001 0.000 0.292 105 Y C 2.085 177.563 175.900 -0.702 0.000 1.130 105 Y CA 1.877 59.500 58.100 -0.795 0.000 1.179 105 Y CB -0.797 36.920 38.460 -1.238 0.000 0.998 105 Y HN 0.021 nan 8.280 nan 0.000 0.532 106 N N 0.324 118.632 118.700 -0.654 0.000 2.309 106 N HA -0.100 4.641 4.740 0.001 0.000 0.182 106 N C 1.670 176.918 175.510 -0.436 0.000 1.018 106 N CA 1.322 54.029 53.050 -0.572 0.000 0.876 106 N CB -0.199 38.158 38.487 -0.217 0.000 0.972 106 N HN 0.434 nan 8.380 nan 0.000 0.434 107 L N -0.839 120.098 121.223 -0.478 0.000 2.375 107 L HA 0.059 4.400 4.340 0.001 0.000 0.215 107 L C 1.893 178.567 176.870 -0.326 0.000 1.108 107 L CA 0.829 55.459 54.840 -0.349 0.000 0.830 107 L CB 0.123 41.962 42.059 -0.367 0.000 0.959 107 L HN 0.120 nan 8.230 nan 0.000 0.457 108 T N -3.281 110.972 114.554 -0.503 0.000 2.958 108 T HA 0.053 4.403 4.350 0.001 0.000 0.256 108 T C 0.665 175.229 174.700 -0.226 0.000 0.983 108 T CA -0.229 61.635 62.100 -0.393 0.000 0.924 108 T CB 0.056 68.572 68.868 -0.587 0.000 1.136 108 T HN 0.322 nan 8.240 nan 0.000 0.506 109 H N 1.485 120.145 119.070 -0.683 0.000 2.692 109 H HA -0.106 4.451 4.556 0.001 0.000 0.316 109 H C -0.335 174.920 175.328 -0.123 0.000 1.176 109 H CA 0.642 56.316 56.048 -0.623 0.000 1.142 109 H CB -1.632 27.919 29.762 -0.351 0.000 1.475 109 H HN 0.307 nan 8.280 nan 0.000 0.423 110 S N 0.646 116.286 115.700 -0.100 0.000 2.601 110 S HA 0.223 4.694 4.470 0.001 0.000 0.271 110 S C 0.774 175.456 174.600 0.136 0.000 1.305 110 S CA -0.751 57.435 58.200 -0.024 0.000 1.022 110 S CB 1.481 64.695 63.200 0.024 0.000 0.940 110 S HN 0.231 nan 8.310 nan 0.000 0.525 111 K N 1.946 122.382 120.400 0.061 0.000 2.316 111 K HA 0.421 4.742 4.320 0.001 0.000 0.289 111 K C -0.825 175.865 176.600 0.151 0.000 1.070 111 K CA 0.233 56.595 56.287 0.125 0.000 0.928 111 K CB 0.156 32.692 32.500 0.060 0.000 1.039 111 K HN 0.416 nan 8.250 nan 0.000 0.480 112 I N 3.896 124.599 120.570 0.222 0.000 2.769 112 I HA 0.466 4.637 4.170 0.001 0.000 0.298 112 I C -0.322 175.920 176.117 0.209 0.000 1.128 112 I CA -0.776 60.664 61.300 0.234 0.000 1.031 112 I CB 1.792 39.974 38.000 0.304 0.000 1.235 112 I HN 0.437 nan 8.210 nan 0.000 0.423 116 H N 4.610 123.546 119.070 -0.223 0.000 2.527 116 H HA 0.274 4.831 4.556 0.002 0.000 0.321 116 H C 0.668 175.900 175.328 -0.160 0.000 1.087 116 H CA 0.155 55.964 56.048 -0.397 0.000 1.337 116 H CB 1.647 30.855 29.762 -0.924 0.000 1.440 116 H HN 0.598 nan 8.280 nan 0.000 0.490 117 Q N 2.787 122.416 119.800 -0.285 0.000 2.152 117 Q HA -0.171 4.169 4.340 0.001 0.000 0.206 117 Q C 0.836 176.892 176.000 0.093 0.000 0.985 117 Q CA 1.406 57.165 55.803 -0.074 0.000 0.863 117 Q CB 0.230 28.868 28.738 -0.166 0.000 0.904 117 Q HN 0.548 nan 8.270 nan 0.000 0.422 118 K N 1.222 121.806 120.400 0.306 0.000 2.458 118 K HA 0.013 4.334 4.320 0.001 0.000 0.194 118 K C -0.252 176.411 176.600 0.104 0.000 1.024 118 K CA 0.033 56.443 56.287 0.205 0.000 1.108 118 K CB -0.105 32.502 32.500 0.177 0.000 0.846 118 K HN 0.212 nan 8.250 nan 0.000 0.518 119 D N 2.807 123.265 120.400 0.096 0.000 2.520 119 D HA -0.048 4.593 4.640 0.001 0.000 0.243 119 D C -1.276 175.036 176.300 0.019 0.000 1.160 119 D CA -1.482 52.524 54.000 0.011 0.000 0.877 119 D CB 1.185 41.986 40.800 0.001 0.000 1.150 119 D HN -0.011 nan 8.370 nan 0.000 0.494 120 P HA -0.099 nan 4.420 nan 0.000 0.219 120 P C 1.220 178.515 177.300 -0.008 0.000 1.146 120 P CA 0.953 64.054 63.100 0.001 0.000 0.808 120 P CB 0.143 31.833 31.700 -0.016 0.000 0.779 121 G N -0.265 108.513 108.800 -0.037 0.000 2.484 121 G HA2 -0.151 3.809 3.960 0.001 0.000 0.218 121 G HA3 -0.151 3.809 3.960 0.001 0.000 0.218 121 G C 1.437 176.269 174.900 -0.114 0.000 1.130 121 G CA 0.102 45.154 45.100 -0.081 0.000 0.784 121 G HN 0.175 nan 8.290 nan 0.000 0.543 122 L N 1.192 122.387 121.223 -0.047 0.000 2.095 122 L HA 0.325 4.666 4.340 0.001 0.000 0.204 122 L C 2.999 179.969 176.870 0.166 0.000 1.080 122 L CA 1.669 56.502 54.840 -0.012 0.000 0.759 122 L CB -0.712 41.429 42.059 0.137 0.000 0.914 122 L HN 0.208 nan 8.230 nan 0.000 0.439 123 A N -1.054 121.886 122.820 0.200 0.000 2.125 123 A HA -0.228 4.092 4.320 0.001 0.000 0.219 123 A C 2.379 180.072 177.584 0.182 0.000 1.156 123 A CA 1.685 53.877 52.037 0.259 0.000 0.671 123 A CB -0.521 18.570 19.000 0.152 0.000 0.794 123 A HN 0.457 nan 8.150 nan 0.000 0.459 124 K N -0.321 120.118 120.400 0.066 0.000 2.076 124 K HA 0.044 4.364 4.320 0.001 0.000 0.204 124 K C 2.119 178.717 176.600 -0.003 0.000 1.051 124 K CA 0.999 57.297 56.287 0.019 0.000 0.949 124 K CB -0.272 32.206 32.500 -0.037 0.000 0.726 124 K HN 0.335 nan 8.250 nan 0.000 0.443 125 A N 0.472 123.216 122.820 -0.127 0.000 1.898 125 A HA -0.075 4.246 4.320 0.001 0.000 0.216 125 A C 1.857 179.486 177.584 0.075 0.000 1.181 125 A CA 1.000 52.887 52.037 -0.251 0.000 0.620 125 A CB -0.668 17.769 19.000 -0.938 0.000 0.819 125 A HN 0.300 nan 8.150 nan 0.000 0.442 126 F N 0.349 120.489 119.950 0.317 0.000 2.075 126 F HA -0.124 4.404 4.527 0.001 0.000 0.297 126 F C 2.332 178.299 175.800 0.279 0.000 1.113 126 F CA 1.904 60.156 58.000 0.420 0.000 1.218 126 F CB -0.307 38.931 39.000 0.396 0.000 0.984 126 F HN 0.200 nan 8.300 nan 0.000 0.472 127 K N 0.434 121.065 120.400 0.385 0.000 2.097 127 K HA -0.228 4.093 4.320 0.001 0.000 0.206 127 K C 2.003 178.702 176.600 0.165 0.000 1.049 127 K CA 1.739 58.161 56.287 0.225 0.000 0.933 127 K CB -0.212 32.381 32.500 0.154 0.000 0.717 127 K HN 0.276 nan 8.250 nan 0.000 0.442 128 E N -0.169 120.116 120.200 0.142 0.000 2.208 128 E HA -0.075 4.276 4.350 0.001 0.000 0.193 128 E C 1.413 178.083 176.600 0.117 0.000 0.988 128 E CA 0.534 56.991 56.400 0.095 0.000 0.828 128 E CB 0.388 30.117 29.700 0.047 0.000 0.763 128 E HN 0.083 nan 8.360 nan 0.000 0.478 129 V N -0.678 119.343 119.914 0.179 0.000 3.623 129 V HA 0.145 4.266 4.120 0.001 0.000 0.271 129 V C 1.361 177.572 176.094 0.196 0.000 1.248 129 V CA 0.913 63.327 62.300 0.189 0.000 1.156 129 V CB 0.298 32.272 31.823 0.252 0.000 0.870 129 V HN 0.545 nan 8.190 nan 0.000 0.453 130 G N -0.517 108.401 108.800 0.198 0.000 2.176 130 G HA2 -0.328 3.633 3.960 0.001 0.000 0.232 130 G HA3 -0.328 3.633 3.960 0.001 0.000 0.232 130 G C 0.034 175.049 174.900 0.192 0.000 0.986 130 G CA 0.057 45.254 45.100 0.161 0.000 0.643 130 G HN 0.481 nan 8.290 nan 0.000 0.522 131 Y N 2.688 123.093 120.300 0.174 0.000 2.556 131 Y HA 0.466 5.017 4.550 0.001 0.000 0.352 131 Y C 1.683 177.662 175.900 0.132 0.000 1.006 131 Y CA 0.736 58.941 58.100 0.175 0.000 1.277 131 Y CB 0.991 39.639 38.460 0.313 0.000 1.136 131 Y HN 0.250 nan 8.280 nan 0.000 0.523 132 T N -1.243 113.149 114.554 -0.270 0.000 3.044 132 T HA 0.086 4.437 4.350 0.001 0.000 0.260 132 T C 0.758 175.268 174.700 -0.317 0.000 1.019 132 T CA 0.233 62.216 62.100 -0.195 0.000 0.921 132 T CB 0.013 68.822 68.868 -0.099 0.000 1.053 132 T HN 0.471 nan 8.240 nan 0.000 0.533 133 D N 1.579 121.619 120.400 -0.599 0.000 2.263 133 D HA 0.046 4.687 4.640 0.001 0.000 0.208 133 D C 1.542 177.672 176.300 -0.283 0.000 0.971 133 D CA 0.505 54.243 54.000 -0.436 0.000 0.867 133 D CB -0.148 40.349 40.800 -0.506 0.000 0.929 133 D HN 0.466 nan 8.370 nan 0.000 0.492 134 I N 0.024 120.420 120.570 -0.290 0.000 3.578 134 I HA 0.049 4.220 4.170 0.001 0.000 0.295 134 I C -0.167 175.848 176.117 -0.170 0.000 1.280 134 I CA 0.170 61.339 61.300 -0.218 0.000 1.347 134 I CB 0.291 38.051 38.000 -0.400 0.000 1.051 134 I HN -0.140 nan 8.210 nan 0.000 0.460 135 L N 1.523 122.665 121.223 -0.135 0.000 2.357 135 L HA 0.273 4.614 4.340 0.001 0.000 0.273 135 L C 0.058 176.893 176.870 -0.058 0.000 1.080 135 L CA -1.007 53.791 54.840 -0.069 0.000 0.803 135 L CB 0.643 42.685 42.059 -0.028 0.000 1.174 135 L HN 0.145 nan 8.230 nan 0.000 0.443 136 D N 0.818 121.196 120.400 -0.036 0.000 2.376 136 D HA 0.003 4.644 4.640 0.001 0.000 0.268 136 D C 0.776 177.061 176.300 -0.026 0.000 1.252 136 D CA -0.256 53.725 54.000 -0.032 0.000 1.041 136 D CB 0.469 41.257 40.800 -0.020 0.000 1.109 136 D HN 0.569 nan 8.370 nan 0.000 0.552 137 E N -0.671 119.516 120.200 -0.022 0.000 2.049 137 E HA -0.236 4.115 4.350 0.001 0.000 0.198 137 E C 0.881 177.475 176.600 -0.011 0.000 1.007 137 E CA 1.675 58.065 56.400 -0.017 0.000 0.809 137 E CB -0.379 29.312 29.700 -0.014 0.000 0.749 137 E HN 0.460 nan 8.360 nan 0.000 0.450 138 N N 0.093 118.789 118.700 -0.006 0.000 2.346 138 N HA 0.188 4.929 4.740 0.001 0.000 0.225 138 N C -0.194 175.319 175.510 0.006 0.000 1.144 138 N CA 0.413 53.463 53.050 -0.001 0.000 0.837 138 N CB 1.093 39.580 38.487 0.000 0.000 1.069 138 N HN 0.265 nan 8.380 nan 0.000 0.487 142 R N 2.585 123.064 120.500 -0.035 0.000 2.543 142 R HA 0.469 4.809 4.340 0.001 0.000 0.277 142 R C -0.075 176.199 176.300 -0.042 0.000 1.074 142 R CA -0.228 55.849 56.100 -0.039 0.000 1.076 142 R CB 1.093 31.358 30.300 -0.058 0.000 0.993 142 R HN 0.562 nan 8.270 nan 0.000 0.459 143 S N 0.529 116.208 115.700 -0.034 0.000 2.579 143 S HA 0.490 4.961 4.470 0.001 0.000 0.275 143 S C 0.118 174.674 174.600 -0.074 0.000 1.345 143 S CA 0.407 58.581 58.200 -0.044 0.000 1.031 143 S CB 1.304 64.490 63.200 -0.024 0.000 0.892 143 S HN 0.818 nan 8.310 nan 0.000 0.529 144 G N 1.128 109.865 108.800 -0.105 0.000 2.351 144 G HA2 0.020 3.980 3.960 0.001 0.000 0.472 144 G HA3 0.020 3.980 3.960 0.001 0.000 0.472 144 G C -0.069 174.714 174.900 -0.195 0.000 1.570 144 G CA -0.413 44.588 45.100 -0.165 0.000 0.921 144 G HN 0.599 nan 8.290 nan 0.000 0.674 145 K N 0.387 120.606 120.400 -0.301 0.000 2.057 145 K HA 0.031 4.352 4.320 0.001 0.000 0.206 145 K C 2.595 179.060 176.600 -0.225 0.000 1.050 145 K CA 2.235 58.364 56.287 -0.264 0.000 0.935 145 K CB -0.523 31.770 32.500 -0.345 0.000 0.715 145 K HN 0.778 nan 8.250 nan 0.000 0.439 146 G N 0.744 109.410 108.800 -0.222 0.000 2.469 146 G HA2 -0.284 3.677 3.960 0.001 0.000 0.220 146 G HA3 -0.284 3.677 3.960 0.001 0.000 0.220 146 G C 1.126 175.925 174.900 -0.169 0.000 1.136 146 G CA 1.174 46.160 45.100 -0.189 0.000 0.759 146 G HN 0.362 nan 8.290 nan 0.000 0.562 147 E N 0.420 120.541 120.200 -0.132 0.000 2.072 147 E HA 0.124 4.475 4.350 0.001 0.000 0.191 147 E C 2.087 178.642 176.600 -0.075 0.000 0.985 147 E CA 0.559 56.901 56.400 -0.097 0.000 0.801 147 E CB -0.504 29.142 29.700 -0.090 0.000 0.750 147 E HN 0.364 nan 8.360 nan 0.000 0.452 151 V N 0.648 120.620 119.914 0.097 0.000 2.379 151 V HA -0.083 4.038 4.120 0.001 0.000 0.245 151 V C 2.471 178.644 176.094 0.131 0.000 1.044 151 V CA 2.309 64.737 62.300 0.214 0.000 1.036 151 V CB -0.815 31.166 31.823 0.262 0.000 0.664 151 V HN 0.585 nan 8.190 nan 0.000 0.453 152 G N -0.189 108.670 108.800 0.098 0.000 2.422 152 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 152 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 152 G C 1.590 176.506 174.900 0.027 0.000 1.146 152 G CA 1.142 46.289 45.100 0.079 0.000 0.769 152 G HN 0.442 nan 8.290 nan 0.000 0.547 153 L N 0.262 121.497 121.223 0.020 0.000 2.083 153 L HA 0.121 4.462 4.340 0.001 0.000 0.209 153 L C 2.647 179.476 176.870 -0.069 0.000 1.083 153 L CA 1.304 56.132 54.840 -0.019 0.000 0.752 153 L CB -0.262 41.806 42.059 0.014 0.000 0.899 153 L HN 0.208 nan 8.230 nan 0.000 0.433 154 L N -1.545 119.598 121.223 -0.134 0.000 2.156 154 L HA -0.179 4.162 4.340 0.001 0.000 0.208 154 L C 2.384 179.180 176.870 -0.124 0.000 1.095 154 L CA 0.870 55.518 54.840 -0.320 0.000 0.770 154 L CB -0.457 41.084 42.059 -0.863 0.000 0.914 154 L HN 0.279 nan 8.230 nan 0.000 0.439 155 L N -0.447 120.796 121.223 0.034 0.000 2.056 155 L HA -0.148 4.193 4.340 0.001 0.000 0.207 155 L C 2.903 179.798 176.870 0.042 0.000 1.078 155 L CA 1.081 55.995 54.840 0.123 0.000 0.749 155 L CB -0.749 41.387 42.059 0.128 0.000 0.901 155 L HN 0.219 nan 8.230 nan 0.000 0.433 156 A N 0.028 122.846 122.820 -0.003 0.000 1.940 156 A HA -0.264 4.057 4.320 0.001 0.000 0.219 156 A C 2.400 179.964 177.584 -0.033 0.000 1.176 156 A CA 1.995 54.014 52.037 -0.029 0.000 0.631 156 A CB -0.436 18.522 19.000 -0.070 0.000 0.814 156 A HN 0.318 nan 8.150 nan 0.000 0.446 157 K N -0.492 119.880 120.400 -0.046 0.000 2.057 157 K HA -0.041 4.280 4.320 0.001 0.000 0.206 157 K C 2.211 178.799 176.600 -0.020 0.000 1.050 157 K CA 1.042 57.298 56.287 -0.051 0.000 0.935 157 K CB -0.329 32.121 32.500 -0.082 0.000 0.715 157 K HN 0.370 nan 8.250 nan 0.000 0.439 158 A N 1.876 124.705 122.820 0.015 0.000 1.948 158 A HA -0.166 4.155 4.320 0.001 0.000 0.220 158 A C 1.932 179.535 177.584 0.031 0.000 1.177 158 A CA 1.800 53.870 52.037 0.056 0.000 0.636 158 A CB -0.821 18.259 19.000 0.133 0.000 0.815 158 A HN 0.605 nan 8.150 nan 0.000 0.449 159 I N -3.867 116.716 120.570 0.020 0.000 3.810 159 I HA 0.446 4.617 4.170 0.001 0.000 0.322 159 I C 0.972 177.088 176.117 -0.002 0.000 1.288 159 I CA 0.415 61.722 61.300 0.012 0.000 1.143 159 I CB -0.791 37.219 38.000 0.016 0.000 1.012 159 I HN 0.358 nan 8.210 nan 0.000 0.423 160 G N 2.010 110.802 108.800 -0.014 0.000 2.314 160 G HA2 -0.170 3.791 3.960 0.001 0.000 0.292 160 G HA3 -0.170 3.791 3.960 0.001 0.000 0.292 160 G C 0.201 175.074 174.900 -0.045 0.000 1.059 160 G CA 0.150 45.231 45.100 -0.030 0.000 0.982 160 G HN 0.971 nan 8.290 nan 0.000 0.505 161 A N -0.780 122.007 122.820 -0.055 0.000 2.310 161 A HA 0.776 5.097 4.320 0.001 0.000 0.299 161 A C 0.943 178.442 177.584 -0.142 0.000 1.147 161 A CA 0.263 52.260 52.037 -0.066 0.000 0.818 161 A CB 0.689 19.661 19.000 -0.046 0.000 1.096 161 A HN 0.457 nan 8.150 nan 0.000 0.495 162 E N 0.124 120.198 120.200 -0.211 0.000 2.318 162 E HA 0.058 4.409 4.350 0.001 0.000 0.193 162 E C -1.007 175.120 176.600 -0.788 0.000 0.998 162 E CA 0.909 57.003 56.400 -0.509 0.000 0.859 162 E CB 0.149 29.469 29.700 -0.633 0.000 0.812 162 E HN 0.730 nan 8.360 nan 0.000 0.492 163 Y N -0.681 119.480 120.300 -0.232 0.000 2.524 163 Y HA 0.409 4.961 4.550 0.002 0.000 0.347 163 Y C -0.472 175.313 175.900 -0.193 0.000 1.005 163 Y CA -1.526 56.393 58.100 -0.302 0.000 1.025 163 Y CB 1.719 39.924 38.460 -0.424 0.000 1.275 163 Y HN -0.298 nan 8.280 nan 0.000 0.460 164 V N -0.626 119.267 119.914 -0.036 0.000 2.735 164 V HA 1.080 5.200 4.120 0.001 0.000 0.310 164 V C -0.383 175.525 176.094 -0.309 0.000 1.061 164 V CA -0.755 61.424 62.300 -0.202 0.000 0.913 164 V CB 1.553 33.183 31.823 -0.322 0.000 1.005 164 V HN 1.000 nan 8.190 nan 0.000 0.428 165 G N 2.630 111.179 108.800 -0.419 0.000 2.617 165 G HA2 0.729 4.690 3.960 0.001 0.000 0.306 165 G HA3 0.729 4.690 3.960 0.001 0.000 0.306 165 G C -1.589 173.028 174.900 -0.472 0.000 1.360 165 G CA -0.624 44.178 45.100 -0.497 0.000 0.983 165 G HN 0.562 nan 8.290 nan 0.000 0.496 166 F N 1.079 120.938 119.950 -0.151 0.000 2.421 166 F HA 0.625 5.153 4.527 0.001 0.000 0.337 166 F C 0.473 176.333 175.800 0.100 0.000 1.105 166 F CA -0.804 57.156 58.000 -0.067 0.000 1.049 166 F CB 2.436 41.298 39.000 -0.229 0.000 1.139 166 F HN 0.392 nan 8.300 nan 0.000 0.479 167 V N 0.017 120.089 119.914 0.263 0.000 2.668 167 V HA 0.542 4.663 4.120 0.001 0.000 0.304 167 V C -0.949 175.235 176.094 0.150 0.000 1.071 167 V CA -0.910 61.524 62.300 0.223 0.000 0.894 167 V CB 1.506 33.471 31.823 0.236 0.000 1.008 167 V HN 0.598 nan 8.190 nan 0.000 0.425 168 D N 3.701 124.174 120.400 0.122 0.000 2.360 168 D HA 0.579 5.220 4.640 0.001 0.000 0.242 168 D C 0.951 177.200 176.300 -0.085 0.000 1.184 168 D CA 0.407 54.422 54.000 0.025 0.000 0.930 168 D CB 2.028 42.847 40.800 0.031 0.000 1.161 168 D HN 0.885 nan 8.370 nan 0.000 0.447 169 A N 0.701 123.435 122.820 -0.143 0.000 2.169 169 A HA -0.040 4.281 4.320 0.001 0.000 0.210 169 A C 0.788 178.186 177.584 -0.310 0.000 1.168 169 A CA 0.058 51.984 52.037 -0.185 0.000 0.813 169 A CB 0.044 18.962 19.000 -0.137 0.000 0.861 169 A HN 0.544 nan 8.150 nan 0.000 0.481 170 D N 0.455 120.603 120.400 -0.421 0.000 3.038 170 D HA 0.014 4.655 4.640 0.001 0.000 0.243 170 D C -0.431 175.409 176.300 -0.768 0.000 1.245 170 D CA -0.308 53.365 54.000 -0.544 0.000 0.871 170 D CB -0.480 40.054 40.800 -0.443 0.000 1.089 170 D HN 0.108 nan 8.370 nan 0.000 0.464 171 N N 0.365 118.704 118.700 -0.602 0.000 2.456 171 N HA 0.045 4.786 4.740 0.001 0.000 0.288 171 N C -0.196 175.072 175.510 -0.402 0.000 1.059 171 N CA -0.486 52.283 53.050 -0.468 0.000 0.946 171 N CB 0.840 39.197 38.487 -0.216 0.000 1.150 171 N HN 0.015 nan 8.380 nan 0.000 0.479 172 Y N 1.834 121.965 120.300 -0.282 0.000 2.517 172 Y HA 0.313 4.865 4.550 0.003 0.000 0.281 172 Y C 0.475 176.300 175.900 -0.124 0.000 1.125 172 Y CA 0.391 58.323 58.100 -0.280 0.000 1.283 172 Y CB 0.344 38.448 38.460 -0.592 0.000 1.042 172 Y HN 0.424 nan 8.280 nan 0.000 0.547 173 I N 1.270 121.878 120.570 0.063 0.000 2.388 173 I HA 0.200 4.371 4.170 0.001 0.000 0.281 173 I C -1.922 174.181 176.117 -0.023 0.000 1.046 173 I CA -1.825 59.504 61.300 0.047 0.000 1.187 173 I CB 1.617 39.663 38.000 0.076 0.000 1.351 173 I HN -0.137 nan 8.210 nan 0.000 0.472 174 P HA -0.159 nan 4.420 nan 0.000 0.216 174 P C 1.791 179.043 177.300 -0.080 0.000 1.153 174 P CA 1.257 64.328 63.100 -0.048 0.000 0.858 174 P CB 0.263 31.950 31.700 -0.022 0.000 0.789 175 G N 0.228 108.990 108.800 -0.063 0.000 2.505 175 G HA2 -0.342 3.618 3.960 0.001 0.000 0.220 175 G HA3 -0.342 3.618 3.960 0.001 0.000 0.220 175 G C 1.670 176.462 174.900 -0.180 0.000 1.145 175 G CA 1.203 46.252 45.100 -0.085 0.000 0.761 175 G HN 0.350 nan 8.290 nan 0.000 0.571 176 A N -0.043 122.638 122.820 -0.232 0.000 1.908 176 A HA 0.026 4.347 4.320 0.001 0.000 0.218 176 A C 2.629 179.638 177.584 -0.959 0.000 1.181 176 A CA 1.953 53.683 52.037 -0.511 0.000 0.627 176 A CB -0.707 18.070 19.000 -0.372 0.000 0.818 176 A HN 0.309 nan 8.150 nan 0.000 0.445 177 V N 1.230 120.814 119.914 -0.549 0.000 2.332 177 V HA -0.286 3.835 4.120 0.001 0.000 0.248 177 V C 2.537 178.487 176.094 -0.239 0.000 1.055 177 V CA 2.185 64.287 62.300 -0.330 0.000 1.038 177 V CB -0.924 30.866 31.823 -0.055 0.000 0.651 177 V HN 0.763 nan 8.190 nan 0.000 0.450 178 N N -0.039 118.547 118.700 -0.190 0.000 2.166 178 N HA -0.232 4.509 4.740 0.001 0.000 0.186 178 N C 2.010 177.433 175.510 -0.146 0.000 1.019 178 N CA 1.798 54.784 53.050 -0.107 0.000 0.856 178 N CB -0.008 38.443 38.487 -0.060 0.000 0.993 178 N HN 0.657 nan 8.380 nan 0.000 0.426 179 E N -0.634 119.423 120.200 -0.237 0.000 2.072 179 E HA -0.178 4.173 4.350 0.001 0.000 0.191 179 E C 1.576 178.072 176.600 -0.173 0.000 0.985 179 E CA 0.854 57.136 56.400 -0.198 0.000 0.801 179 E CB -0.060 29.521 29.700 -0.198 0.000 0.750 179 E HN 0.393 nan 8.360 nan 0.000 0.452 180 Y N 0.358 120.543 120.300 -0.191 0.000 2.128 180 Y HA -0.207 4.345 4.550 0.003 0.000 0.284 180 Y C 2.506 177.962 175.900 -0.741 0.000 1.154 180 Y CA 0.674 58.519 58.100 -0.425 0.000 1.149 180 Y CB -1.154 37.088 38.460 -0.363 0.000 0.976 180 Y HN -0.072 nan 8.280 nan 0.000 0.505 181 V N 0.207 119.970 119.914 -0.250 0.000 2.392 181 V HA -0.306 3.814 4.120 0.001 0.000 0.249 181 V C 2.159 178.180 176.094 -0.122 0.000 1.059 181 V CA 2.036 64.251 62.300 -0.142 0.000 1.051 181 V CB -0.525 31.311 31.823 0.021 0.000 0.658 181 V HN 0.395 nan 8.190 nan 0.000 0.455 182 K N -0.558 119.753 120.400 -0.149 0.000 2.167 182 K HA -0.108 4.213 4.320 0.001 0.000 0.203 182 K C 1.822 178.336 176.600 -0.143 0.000 1.052 182 K CA 1.264 57.461 56.287 -0.150 0.000 0.956 182 K CB -0.198 32.208 32.500 -0.156 0.000 0.735 182 K HN 0.422 nan 8.250 nan 0.000 0.451 183 D N 0.052 120.354 120.400 -0.162 0.000 2.218 183 D HA -0.151 4.490 4.640 0.001 0.000 0.204 183 D C 1.656 177.898 176.300 -0.097 0.000 0.976 183 D CA 1.137 55.062 54.000 -0.124 0.000 0.853 183 D CB -0.098 40.654 40.800 -0.079 0.000 0.939 183 D HN 0.177 nan 8.370 nan 0.000 0.481 184 Y N 1.340 121.572 120.300 -0.113 0.000 2.163 184 Y HA -0.028 4.523 4.550 0.003 0.000 0.288 184 Y C 2.561 178.244 175.900 -0.362 0.000 1.136 184 Y CA 0.308 58.252 58.100 -0.260 0.000 1.147 184 Y CB -1.183 37.227 38.460 -0.083 0.000 0.987 184 Y HN -0.078 nan 8.280 nan 0.000 0.509 185 A N 0.213 123.040 122.820 0.013 0.000 1.908 185 A HA -0.144 4.177 4.320 0.001 0.000 0.218 185 A C 2.532 180.039 177.584 -0.128 0.000 1.181 185 A CA 2.148 54.164 52.037 -0.036 0.000 0.627 185 A CB -1.255 17.692 19.000 -0.088 0.000 0.818 185 A HN 0.394 nan 8.150 nan 0.000 0.445 186 A N -0.501 122.220 122.820 -0.166 0.000 1.908 186 A HA 0.079 4.400 4.320 0.001 0.000 0.218 186 A C 2.441 179.828 177.584 -0.328 0.000 1.181 186 A CA 2.066 53.983 52.037 -0.201 0.000 0.627 186 A CB -1.452 17.448 19.000 -0.167 0.000 0.818 186 A HN 0.769 nan 8.150 nan 0.000 0.445 187 G N -1.236 107.311 108.800 -0.422 0.000 2.418 187 G HA2 -0.149 3.812 3.960 0.001 0.000 0.217 187 G HA3 -0.149 3.812 3.960 0.001 0.000 0.217 187 G C 1.271 175.736 174.900 -0.726 0.000 1.158 187 G CA 1.137 45.798 45.100 -0.732 0.000 0.771 187 G HN 0.421 nan 8.290 nan 0.000 0.545 188 F N 0.777 120.560 119.950 -0.278 0.000 2.325 188 F HA 0.285 4.814 4.527 0.002 0.000 0.299 188 F C 1.730 177.421 175.800 -0.183 0.000 1.090 188 F CA -0.317 57.569 58.000 -0.189 0.000 1.392 188 F CB -0.578 38.273 39.000 -0.248 0.000 1.053 188 F HN -0.026 nan 8.300 nan 0.000 0.521 192 E N 1.058 121.386 120.200 0.214 0.000 2.434 192 E HA 0.398 4.749 4.350 0.001 0.000 0.207 192 E C 0.530 177.202 176.600 0.121 0.000 0.929 192 E CA 0.062 56.547 56.400 0.140 0.000 1.001 192 E CB 0.317 30.093 29.700 0.127 0.000 1.016 192 E HN 0.302 nan 8.360 nan 0.000 0.502 193 S N -0.088 115.700 115.700 0.148 0.000 2.578 193 S HA 0.199 4.670 4.470 0.001 0.000 0.283 193 S C 0.513 175.135 174.600 0.037 0.000 1.195 193 S CA -0.579 57.684 58.200 0.106 0.000 1.050 193 S CB 1.275 64.559 63.200 0.139 0.000 1.012 193 S HN 0.212 nan 8.310 nan 0.000 0.511 194 E N 1.683 121.812 120.200 -0.118 0.000 2.347 194 E HA -0.022 4.329 4.350 0.001 0.000 0.196 194 E C -0.729 175.551 176.600 -0.534 0.000 1.008 194 E CA 0.683 56.872 56.400 -0.352 0.000 0.852 194 E CB 0.119 29.524 29.700 -0.493 0.000 0.783 194 E HN 0.654 nan 8.360 nan 0.000 0.505 195 Y N 0.184 120.473 120.300 -0.018 0.000 2.717 195 Y HA 0.298 4.849 4.550 0.001 0.000 0.329 195 Y C 0.121 176.042 175.900 0.035 0.000 1.017 195 Y CA -0.420 57.652 58.100 -0.047 0.000 1.275 195 Y CB 1.131 39.491 38.460 -0.167 0.000 1.109 195 Y HN -0.242 nan 8.280 nan 0.000 0.511 199 R N 4.324 124.937 120.500 0.187 0.000 2.562 199 R HA 0.811 5.152 4.340 0.001 0.000 0.298 199 R C -1.091 175.331 176.300 0.202 0.000 0.961 199 R CA -0.719 55.505 56.100 0.206 0.000 0.881 199 R CB 2.334 32.689 30.300 0.090 0.000 1.159 199 R HN 0.559 nan 8.270 nan 0.000 0.450 200 L N 2.462 123.834 121.223 0.247 0.000 2.325 200 L HA 0.453 4.794 4.340 0.001 0.000 0.279 200 L C 0.154 177.146 176.870 0.205 0.000 1.054 200 L CA -0.532 54.440 54.840 0.220 0.000 0.804 200 L CB 1.175 43.356 42.059 0.202 0.000 1.200 200 L HN 0.584 nan 8.230 nan 0.000 0.436 201 H N 1.306 120.384 119.070 0.014 0.000 2.797 201 H HA 0.420 4.978 4.556 0.003 0.000 0.372 201 H C -1.362 173.946 175.328 -0.034 0.000 1.168 201 H CA -0.851 55.050 56.048 -0.244 0.000 1.163 201 H CB 2.428 32.012 29.762 -0.297 0.000 1.778 201 H HN 0.637 nan 8.280 nan 0.000 0.551 219 G N 1.703 110.558 108.800 0.092 0.000 2.351 219 G HA2 0.346 4.307 3.960 0.001 0.000 0.353 219 G HA3 0.346 4.307 3.960 0.001 0.000 0.353 219 G C -1.371 173.425 174.900 -0.172 0.000 1.358 219 G CA -0.566 44.489 45.100 -0.075 0.000 0.995 219 G HN 0.283 nan 8.290 nan 0.000 0.611 220 R N -0.482 119.953 120.500 -0.107 0.000 2.679 220 R HA 0.455 4.796 4.340 0.001 0.000 0.268 220 R C 1.506 177.701 176.300 -0.174 0.000 1.044 220 R CA 0.722 56.772 56.100 -0.084 0.000 1.105 220 R CB 0.837 31.142 30.300 0.008 0.000 0.989 220 R HN 0.661 nan 8.270 nan 0.000 0.447 221 V N 2.555 122.379 119.914 -0.151 0.000 2.515 221 V HA -0.221 3.900 4.120 0.001 0.000 0.250 221 V C 2.138 178.163 176.094 -0.116 0.000 1.058 221 V CA 2.258 64.445 62.300 -0.190 0.000 1.064 221 V CB -0.478 31.257 31.823 -0.146 0.000 0.675 221 V HN 0.932 nan 8.190 nan 0.000 0.461 222 S N -0.373 115.307 115.700 -0.034 0.000 2.354 222 S HA -0.315 4.156 4.470 0.001 0.000 0.219 222 S C 2.120 176.680 174.600 -0.066 0.000 1.035 222 S CA 2.320 60.514 58.200 -0.011 0.000 1.037 222 S CB -0.354 62.898 63.200 0.088 0.000 0.956 222 S HN 0.736 nan 8.310 nan 0.000 0.428 223 E N 0.091 120.252 120.200 -0.064 0.000 2.097 223 E HA -0.192 4.158 4.350 0.001 0.000 0.196 223 E C 2.116 178.663 176.600 -0.088 0.000 1.000 223 E CA 1.549 57.904 56.400 -0.076 0.000 0.804 223 E CB -0.341 29.316 29.700 -0.071 0.000 0.740 223 E HN 0.703 nan 8.360 nan 0.000 0.454 224 I N 0.285 120.767 120.570 -0.147 0.000 2.439 224 I HA -0.199 3.972 4.170 0.001 0.000 0.251 224 I C 1.902 178.044 176.117 0.041 0.000 1.139 224 I CA 1.264 62.485 61.300 -0.132 0.000 1.438 224 I CB -0.069 37.699 38.000 -0.387 0.000 1.085 224 I HN 0.142 nan 8.210 nan 0.000 0.427 225 T N 1.434 115.990 114.554 0.004 0.000 2.737 225 T HA -0.117 4.234 4.350 0.001 0.000 0.265 225 T C 1.678 176.407 174.700 0.048 0.000 1.038 225 T CA 1.482 63.618 62.100 0.060 0.000 1.144 225 T CB -0.298 68.573 68.868 0.005 0.000 0.866 225 T HN 0.395 nan 8.240 nan 0.000 0.434 226 N N 0.667 119.356 118.700 -0.019 0.000 2.120 226 N HA -0.120 4.621 4.740 0.001 0.000 0.188 226 N C 1.720 177.201 175.510 -0.048 0.000 1.024 226 N CA 1.255 54.273 53.050 -0.054 0.000 0.852 226 N CB -0.570 37.855 38.487 -0.103 0.000 1.003 226 N HN 0.553 nan 8.380 nan 0.000 0.424 227 H N -0.298 118.685 119.070 -0.145 0.000 2.387 227 H HA -0.106 4.451 4.556 0.001 0.000 0.299 227 H C 1.325 176.478 175.328 -0.293 0.000 1.099 227 H CA 1.723 57.626 56.048 -0.241 0.000 1.315 227 H CB -0.164 29.386 29.762 -0.354 0.000 1.380 227 H HN 0.212 nan 8.280 nan 0.000 0.513 228 Y N -0.414 119.845 120.300 -0.067 0.000 2.420 228 Y HA 0.031 4.582 4.550 0.002 0.000 0.292 228 Y C 2.285 178.128 175.900 -0.095 0.000 1.119 228 Y CA 0.594 58.640 58.100 -0.090 0.000 1.229 228 Y CB 0.009 38.495 38.460 0.044 0.000 1.026 228 Y HN 0.193 nan 8.280 nan 0.000 0.554 229 L N -0.640 120.601 121.223 0.029 0.000 2.072 229 L HA -0.177 4.163 4.340 0.001 0.000 0.205 229 L C 1.723 178.546 176.870 -0.078 0.000 1.079 229 L CA 1.394 56.224 54.840 -0.017 0.000 0.752 229 L CB -0.522 41.519 42.059 -0.030 0.000 0.906 229 L HN 0.182 nan 8.230 nan 0.000 0.436 230 N N -0.059 118.576 118.700 -0.108 0.000 2.166 230 N HA -0.200 4.540 4.740 0.001 0.000 0.186 230 N C 1.679 177.117 175.510 -0.120 0.000 1.019 230 N CA 0.745 53.730 53.050 -0.108 0.000 0.856 230 N CB -0.059 38.368 38.487 -0.099 0.000 0.993 230 N HN 0.107 nan 8.380 nan 0.000 0.426 231 L N 0.413 121.532 121.223 -0.173 0.000 2.275 231 L HA 0.044 4.385 4.340 0.001 0.000 0.215 231 L C 1.681 178.515 176.870 -0.060 0.000 1.119 231 L CA 0.897 55.650 54.840 -0.146 0.000 0.790 231 L CB -0.268 41.652 42.059 -0.231 0.000 0.919 231 L HN 0.187 nan 8.230 nan 0.000 0.443 232 L N -1.636 119.562 121.223 -0.042 0.000 2.056 232 L HA -0.121 4.220 4.340 0.001 0.000 0.207 232 L C 2.260 179.124 176.870 -0.011 0.000 1.078 232 L CA 1.653 56.485 54.840 -0.012 0.000 0.749 232 L CB -0.442 41.602 42.059 -0.025 0.000 0.901 232 L HN 0.082 nan 8.230 nan 0.000 0.433 233 V N -0.658 119.197 119.914 -0.098 0.000 2.323 233 V HA -0.191 3.929 4.120 0.001 0.000 0.244 233 V C 2.667 178.736 176.094 -0.041 0.000 1.041 233 V CA 1.560 63.757 62.300 -0.170 0.000 1.025 233 V CB -0.652 30.948 31.823 -0.372 0.000 0.656 233 V HN 0.717 nan 8.190 nan 0.000 0.451 234 S N 0.022 115.712 115.700 -0.016 0.000 2.447 234 S HA -0.216 4.255 4.470 0.001 0.000 0.233 234 S C 1.777 176.381 174.600 0.006 0.000 1.006 234 S CA 1.514 59.734 58.200 0.033 0.000 0.957 234 S CB -0.405 62.808 63.200 0.023 0.000 0.773 234 S HN 0.561 nan 8.310 nan 0.000 0.507 235 E N 0.977 121.160 120.200 -0.029 0.000 2.333 235 E HA -0.101 4.250 4.350 0.001 0.000 0.198 235 E C 1.153 177.611 176.600 -0.237 0.000 1.007 235 E CA 1.102 57.429 56.400 -0.121 0.000 0.845 235 E CB -0.211 29.406 29.700 -0.138 0.000 0.766 235 E HN 0.834 nan 8.360 nan 0.000 0.507 236 H N -3.079 115.970 119.070 -0.034 0.000 2.874 236 H HA 0.264 4.821 4.556 0.001 0.000 0.264 236 H C 0.991 176.338 175.328 0.032 0.000 1.007 236 H CA 0.942 56.980 56.048 -0.016 0.000 1.207 236 H CB 0.935 30.673 29.762 -0.041 0.000 1.487 236 H HN -0.010 nan 8.280 nan 0.000 0.505 237 T N -0.605 114.041 114.554 0.152 0.000 3.022 237 T HA 0.291 4.641 4.350 0.001 0.000 0.250 237 T C 1.446 176.272 174.700 0.212 0.000 1.060 237 T CA 0.634 62.866 62.100 0.220 0.000 1.013 237 T CB 0.173 69.212 68.868 0.285 0.000 0.982 237 T HN 0.453 nan 8.240 nan 0.000 0.508 238 A N 0.434 123.283 122.820 0.049 0.000 2.861 238 A HA -0.176 4.145 4.320 0.001 0.000 0.261 238 A C 0.095 177.473 177.584 -0.343 0.000 1.351 238 A CA 0.961 52.925 52.037 -0.122 0.000 0.904 238 A CB -2.325 16.590 19.000 -0.141 0.000 1.076 238 A HN 0.495 nan 8.150 nan 0.000 0.729 239 F N -0.746 119.223 119.950 0.032 0.000 2.591 239 F HA 0.550 5.077 4.527 0.001 0.000 0.309 239 F C 0.020 175.842 175.800 0.036 0.000 1.098 239 F CA -0.066 57.958 58.000 0.039 0.000 0.937 239 F CB 1.623 40.659 39.000 0.060 0.000 1.250 239 F HN 0.366 nan 8.300 nan 0.000 0.447 240 E N 0.947 121.265 120.200 0.197 0.000 2.214 240 E HA 0.644 4.995 4.350 0.001 0.000 0.274 240 E C -1.123 175.559 176.600 0.136 0.000 0.977 240 E CA -0.513 55.956 56.400 0.115 0.000 0.827 240 E CB 2.271 32.002 29.700 0.052 0.000 1.130 240 E HN 0.568 nan 8.360 nan 0.000 0.394 241 T N 0.041 114.653 114.554 0.096 0.000 2.858 241 T HA 0.470 4.821 4.350 0.001 0.000 0.285 241 T C -0.110 174.625 174.700 0.058 0.000 1.052 241 T CA 0.014 62.177 62.100 0.105 0.000 1.009 241 T CB 1.591 70.550 68.868 0.152 0.000 1.241 241 T HN 0.694 nan 8.240 nan 0.000 0.542 242 T N 0.421 115.014 114.554 0.065 0.000 3.641 242 T HA 0.304 4.654 4.350 0.001 0.000 0.313 242 T C 0.271 174.995 174.700 0.039 0.000 0.952 242 T CA -0.411 61.709 62.100 0.033 0.000 1.004 242 T CB -0.478 68.410 68.868 0.033 0.000 1.209 242 T HN 0.489 nan 8.240 nan 0.000 0.493 246 T N -3.292 111.046 114.554 -0.359 0.000 3.633 246 T HA 0.297 4.648 4.350 0.001 0.000 0.278 246 T C 1.472 176.069 174.700 -0.172 0.000 0.991 246 T CA 0.554 62.476 62.100 -0.295 0.000 1.036 246 T CB 0.713 69.476 68.868 -0.175 0.000 1.148 246 T HN 0.294 nan 8.240 nan 0.000 0.501 247 G N 2.197 110.904 108.800 -0.156 0.000 2.440 247 G HA2 -0.154 3.806 3.960 0.001 0.000 0.218 247 G HA3 -0.154 3.806 3.960 0.001 0.000 0.218 247 G C 1.104 175.975 174.900 -0.048 0.000 1.154 247 G CA 0.301 45.350 45.100 -0.086 0.000 0.767 247 G HN 0.550 nan 8.290 nan 0.000 0.552 248 N N 1.245 119.924 118.700 -0.035 0.000 2.671 248 N HA 0.347 5.088 4.740 0.001 0.000 0.303 248 N C -0.082 175.484 175.510 0.095 0.000 1.351 248 N CA -0.044 53.028 53.050 0.036 0.000 0.991 248 N CB 0.973 39.493 38.487 0.055 0.000 1.307 248 N HN 0.232 nan 8.380 nan 0.000 0.512 249 A N -0.024 122.827 122.820 0.052 0.000 2.671 249 A HA 0.398 4.719 4.320 0.001 0.000 0.306 249 A C 1.551 179.295 177.584 0.267 0.000 1.473 249 A CA -0.353 51.776 52.037 0.154 0.000 1.155 249 A CB -0.284 18.768 19.000 0.086 0.000 1.123 249 A HN 0.368 nan 8.150 nan 0.000 0.545 250 G N 1.336 110.328 108.800 0.321 0.000 2.498 250 G HA2 -0.027 3.934 3.960 0.001 0.000 0.219 250 G HA3 -0.027 3.934 3.960 0.001 0.000 0.219 250 G C 0.443 175.562 174.900 0.365 0.000 1.119 250 G CA 0.528 45.829 45.100 0.335 0.000 0.766 250 G HN 0.648 nan 8.290 nan 0.000 0.552 251 E N 0.267 120.674 120.200 0.345 0.000 2.063 251 E HA 0.485 4.836 4.350 0.001 0.000 0.265 251 E C -0.408 176.477 176.600 0.476 0.000 0.919 251 E CA -0.503 56.073 56.400 0.293 0.000 0.756 251 E CB 0.577 30.225 29.700 -0.087 0.000 1.120 251 E HN 0.781 nan 8.360 nan 0.000 0.414 252 H N 0.851 120.116 119.070 0.324 0.000 2.990 252 H HA 0.915 5.472 4.556 0.001 0.000 0.343 252 H C -1.087 174.099 175.328 -0.236 0.000 1.270 252 H CA -1.326 54.810 56.048 0.147 0.000 1.118 252 H CB 1.373 31.227 29.762 0.155 0.000 1.861 252 H HN 0.365 nan 8.280 nan 0.000 0.544 258 L N 1.501 122.793 121.223 0.116 0.000 2.095 258 L HA 0.344 4.684 4.340 0.001 0.000 0.204 258 L C 1.927 178.863 176.870 0.110 0.000 1.080 258 L CA 2.371 57.319 54.840 0.180 0.000 0.759 258 L CB -0.653 41.506 42.059 0.167 0.000 0.914 258 L HN 0.267 nan 8.230 nan 0.000 0.439 259 A N 0.230 123.134 122.820 0.139 0.000 1.978 259 A HA -0.251 4.070 4.320 0.001 0.000 0.220 259 A C 2.117 179.802 177.584 0.169 0.000 1.170 259 A CA 1.772 53.946 52.037 0.229 0.000 0.636 259 A CB -0.797 18.352 19.000 0.248 0.000 0.810 259 A HN 0.764 nan 8.150 nan 0.000 0.448 260 E N 0.271 120.528 120.200 0.094 0.000 2.427 260 E HA -0.031 4.320 4.350 0.001 0.000 0.196 260 E C 1.499 178.116 176.600 0.029 0.000 1.028 260 E CA 1.028 57.466 56.400 0.063 0.000 0.864 260 E CB -0.446 29.280 29.700 0.042 0.000 0.813 260 E HN 0.834 nan 8.360 nan 0.000 0.514 261 I N -1.503 119.074 120.570 0.011 0.000 3.976 261 I HA 0.293 4.464 4.170 0.001 0.000 0.337 261 I C -0.040 175.979 176.117 -0.164 0.000 1.359 261 I CA -0.568 60.731 61.300 -0.003 0.000 1.098 261 I CB 0.232 38.261 38.000 0.048 0.000 1.027 261 I HN -0.096 nan 8.210 nan 0.000 0.394 262 L N 4.445 125.480 121.223 -0.314 0.000 2.289 262 L HA 0.535 4.876 4.340 0.001 0.000 0.285 262 L C -2.324 173.979 176.870 -0.944 0.000 1.049 262 L CA -1.813 52.659 54.840 -0.613 0.000 0.804 262 L CB 1.424 43.138 42.059 -0.575 0.000 1.195 262 L HN -0.034 nan 8.230 nan 0.000 0.428 263 P HA 0.202 nan 4.420 nan 0.000 0.287 263 P C -1.149 175.879 177.300 -0.452 0.000 1.281 263 P CA -0.312 62.462 63.100 -0.544 0.000 0.781 263 P CB 0.697 32.148 31.700 -0.416 0.000 0.903 264 F N 0.938 120.895 119.950 0.012 0.000 2.410 264 F HA 0.283 4.811 4.527 0.001 0.000 0.349 264 F C 1.579 177.356 175.800 -0.039 0.000 1.117 264 F CA -0.224 57.793 58.000 0.028 0.000 1.104 264 F CB 1.141 40.145 39.000 0.007 0.000 1.122 264 F HN 0.213 nan 8.300 nan 0.000 0.483 265 S N 1.475 117.267 115.700 0.152 0.000 2.614 265 S HA 0.213 4.684 4.470 0.001 0.000 0.265 265 S C 0.309 174.891 174.600 -0.029 0.000 1.303 265 S CA -0.404 57.743 58.200 -0.089 0.000 1.000 265 S CB 0.781 63.886 63.200 -0.158 0.000 0.935 265 S HN 0.726 nan 8.310 nan 0.000 0.551 266 T N 2.027 116.530 114.554 -0.085 0.000 2.868 266 T HA 0.507 4.858 4.350 0.001 0.000 0.292 266 T C 1.164 175.811 174.700 -0.088 0.000 1.028 266 T CA 0.673 62.724 62.100 -0.082 0.000 1.059 266 T CB -0.285 68.528 68.868 -0.091 0.000 0.991 266 T HN 1.100 nan 8.240 nan 0.000 0.531 267 G N 2.534 111.252 108.800 -0.137 0.000 2.661 267 G HA2 -0.335 3.626 3.960 0.001 0.000 0.327 267 G HA3 -0.335 3.626 3.960 0.001 0.000 0.327 267 G C 0.487 175.222 174.900 -0.275 0.000 1.320 267 G CA 1.223 46.180 45.100 -0.239 0.000 0.997 267 G HN 0.834 nan 8.290 nan 0.000 0.543 268 Y N 2.049 122.343 120.300 -0.010 0.000 2.546 268 Y HA 0.193 4.744 4.550 0.002 0.000 0.287 268 Y C 3.078 178.984 175.900 0.009 0.000 1.158 268 Y CA 1.361 59.461 58.100 -0.001 0.000 1.307 268 Y CB -0.016 38.436 38.460 -0.013 0.000 1.036 268 Y HN 0.508 nan 8.280 nan 0.000 0.532 269 S N -0.476 115.292 115.700 0.114 0.000 2.515 269 S HA -0.138 4.333 4.470 0.001 0.000 0.231 269 S C 1.949 176.625 174.600 0.126 0.000 0.987 269 S CA 0.423 58.684 58.200 0.102 0.000 0.936 269 S CB -0.734 62.493 63.200 0.045 0.000 0.766 269 S HN 0.592 nan 8.310 nan 0.000 0.528 270 I N 1.753 122.382 120.570 0.098 0.000 2.118 270 I HA -0.304 3.866 4.170 0.001 0.000 0.241 270 I C 2.378 178.589 176.117 0.157 0.000 1.070 270 I CA 2.065 63.453 61.300 0.147 0.000 1.327 270 I CB -0.188 37.844 38.000 0.053 0.000 1.034 270 I HN 0.322 nan 8.210 nan 0.000 0.405 271 E N 1.110 121.358 120.200 0.081 0.000 2.017 271 E HA -0.191 4.160 4.350 0.001 0.000 0.193 271 E C -0.844 175.761 176.600 0.009 0.000 0.997 271 E CA 1.997 58.388 56.400 -0.014 0.000 0.804 271 E CB -1.240 28.441 29.700 -0.030 0.000 0.757 271 E HN 0.538 nan 8.360 nan 0.000 0.448 272 P HA -0.192 nan 4.420 nan 0.000 0.222 272 P C 0.984 178.343 177.300 0.098 0.000 1.147 272 P CA 1.156 64.291 63.100 0.058 0.000 0.790 272 P CB 0.022 31.769 31.700 0.078 0.000 0.780 273 Y N 1.835 122.156 120.300 0.035 0.000 2.373 273 Y HA -0.081 4.470 4.550 0.001 0.000 0.293 273 Y C 2.247 178.186 175.900 0.065 0.000 1.129 273 Y CA 1.203 59.335 58.100 0.053 0.000 1.226 273 Y CB -0.559 37.934 38.460 0.054 0.000 1.000 273 Y HN -0.058 nan 8.280 nan 0.000 0.549 274 E N -0.216 119.968 120.200 -0.026 0.000 2.058 274 E HA -0.233 4.117 4.350 0.001 0.000 0.194 274 E C 2.035 178.567 176.600 -0.113 0.000 0.997 274 E CA 1.551 57.909 56.400 -0.071 0.000 0.801 274 E CB -0.160 29.549 29.700 0.015 0.000 0.746 274 E HN 0.368 nan 8.360 nan 0.000 0.450 275 I N 0.787 121.298 120.570 -0.099 0.000 2.179 275 I HA -0.208 3.963 4.170 0.001 0.000 0.242 275 I C 2.490 178.521 176.117 -0.144 0.000 1.088 275 I CA 0.987 62.225 61.300 -0.102 0.000 1.357 275 I CB -1.099 36.850 38.000 -0.084 0.000 1.051 275 I HN 0.018 nan 8.210 nan 0.000 0.409 276 V N 0.441 120.257 119.914 -0.163 0.000 2.332 276 V HA -0.335 3.786 4.120 0.001 0.000 0.248 276 V C 2.426 178.357 176.094 -0.272 0.000 1.055 276 V CA 2.058 64.249 62.300 -0.181 0.000 1.038 276 V CB -0.936 30.832 31.823 -0.092 0.000 0.651 276 V HN 0.369 nan 8.190 nan 0.000 0.450 277 Y N 0.312 120.265 120.300 -0.579 0.000 2.133 277 Y HA -0.191 4.359 4.550 0.001 0.000 0.287 277 Y C 2.284 178.016 175.900 -0.281 0.000 1.134 277 Y CA 1.736 59.524 58.100 -0.520 0.000 1.133 277 Y CB -0.229 37.808 38.460 -0.705 0.000 0.987 277 Y HN 0.160 nan 8.280 nan 0.000 0.502 278 I N -0.643 119.855 120.570 -0.121 0.000 2.264 278 I HA -0.335 3.836 4.170 0.001 0.000 0.248 278 I C 2.019 178.043 176.117 -0.154 0.000 1.111 278 I CA 0.938 62.209 61.300 -0.047 0.000 1.382 278 I CB -0.391 37.598 38.000 -0.018 0.000 1.060 278 I HN 0.269 nan 8.210 nan 0.000 0.418 279 L N 0.687 121.784 121.223 -0.210 0.000 2.027 279 L HA -0.196 4.145 4.340 0.001 0.000 0.206 279 L C 2.557 179.252 176.870 -0.291 0.000 1.074 279 L CA 1.903 56.605 54.840 -0.231 0.000 0.745 279 L CB -0.990 40.918 42.059 -0.251 0.000 0.898 279 L HN 0.410 nan 8.230 nan 0.000 0.433 280 E N -1.576 118.414 120.200 -0.350 0.000 2.427 280 E HA -0.194 4.156 4.350 0.001 0.000 0.196 280 E C 2.009 178.331 176.600 -0.463 0.000 1.028 280 E CA 0.471 56.657 56.400 -0.357 0.000 0.864 280 E CB -0.008 29.520 29.700 -0.286 0.000 0.813 280 E HN 0.171 nan 8.360 nan 0.000 0.514 281 R N -0.125 119.972 120.500 -0.671 0.000 2.195 281 R HA 0.187 4.527 4.340 0.001 0.000 0.197 281 R C 0.520 176.275 176.300 -0.908 0.000 0.990 281 R CA 0.727 56.275 56.100 -0.921 0.000 1.048 281 R CB 0.122 29.489 30.300 -1.556 0.000 0.997 281 R HN 0.198 nan 8.270 nan 0.000 0.502 282 F N -1.787 117.934 119.950 -0.382 0.000 2.746 282 F HA 0.430 4.957 4.527 0.002 0.000 0.320 282 F C 1.662 177.289 175.800 -0.289 0.000 1.097 282 F CA 0.105 57.876 58.000 -0.382 0.000 1.195 282 F CB 0.794 39.424 39.000 -0.617 0.000 1.056 282 F HN 0.109 nan 8.300 nan 0.000 0.562 283 G N 0.000 108.733 108.800 -0.112 0.000 2.744 283 G HA2 0.000 3.961 3.960 0.001 0.000 0.211 283 G HA3 0.000 3.961 3.960 0.001 0.000 0.211 283 G C 0.836 175.683 174.900 -0.089 0.000 1.143 283 G CA 0.434 45.482 45.100 -0.087 0.000 0.788 283 G HN -0.069 nan 8.290 nan 0.000 0.534 284 K N -0.920 119.405 120.400 -0.126 0.000 2.395 284 K HA 0.256 4.577 4.320 0.001 0.000 0.247 284 K C -1.512 174.983 176.600 -0.175 0.000 0.973 284 K CA -0.964 55.275 56.287 -0.080 0.000 0.828 284 K CB 1.703 34.172 32.500 -0.052 0.000 1.272 284 K HN 0.119 nan 8.250 nan 0.000 0.439 285 W N 2.149 123.428 121.300 -0.036 0.000 1.738 285 W HA 0.241 4.902 4.660 0.001 0.000 0.399 285 W C -0.064 176.301 176.519 -0.256 0.000 0.744 285 W CA -0.223 56.994 57.345 -0.213 0.000 1.695 285 W CB 0.324 29.684 29.460 -0.167 0.000 1.820 285 W HN 0.267 nan 8.180 nan 0.000 0.262 286 E N 0.391 120.500 120.200 -0.152 0.000 2.314 286 E HA 0.220 4.571 4.350 0.001 0.000 0.272 286 E C -0.407 176.121 176.600 -0.120 0.000 0.884 286 E CA -1.204 55.135 56.400 -0.103 0.000 0.753 286 E CB 1.497 31.165 29.700 -0.054 0.000 1.213 286 E HN 0.181 nan 8.360 nan 0.000 0.432 287 N N 0.622 119.275 118.700 -0.078 0.000 2.671 287 N HA -0.196 4.545 4.740 0.001 0.000 0.261 287 N C 0.397 175.911 175.510 0.007 0.000 1.053 287 N CA -0.011 53.021 53.050 -0.030 0.000 0.732 287 N CB -0.732 37.750 38.487 -0.009 0.000 0.887 287 N HN 0.174 nan 8.380 nan 0.000 0.546 288 V N -0.227 119.628 119.914 -0.098 0.000 2.535 288 V HA -0.134 3.987 4.120 0.001 0.000 0.246 288 V C 2.212 178.398 176.094 0.154 0.000 1.045 288 V CA 1.877 64.117 62.300 -0.101 0.000 1.058 288 V CB -0.158 31.474 31.823 -0.319 0.000 0.689 288 V HN 0.460 nan 8.190 nan 0.000 0.461 289 E N 1.521 121.753 120.200 0.053 0.000 2.108 289 E HA -0.325 4.026 4.350 0.001 0.000 0.203 289 E C 2.146 178.751 176.600 0.009 0.000 1.022 289 E CA 2.261 58.684 56.400 0.038 0.000 0.823 289 E CB -0.354 29.345 29.700 -0.001 0.000 0.744 289 E HN 0.737 nan 8.360 nan 0.000 0.456 290 E N -1.826 118.338 120.200 -0.061 0.000 2.338 290 E HA -0.147 4.204 4.350 0.001 0.000 0.197 290 E C -0.155 176.075 176.600 -0.616 0.000 1.007 290 E CA 0.717 56.922 56.400 -0.326 0.000 0.849 290 E CB 0.003 29.462 29.700 -0.401 0.000 0.774 290 E HN 0.314 nan 8.360 nan 0.000 0.506 291 F N 0.086 120.156 119.950 0.200 0.000 2.505 291 F HA 0.224 4.753 4.527 0.002 0.000 0.383 291 F C 0.754 176.699 175.800 0.243 0.000 1.509 291 F CA -0.811 57.299 58.000 0.183 0.000 1.101 291 F CB 0.565 39.712 39.000 0.245 0.000 1.367 291 F HN -0.087 nan 8.300 nan 0.000 0.523 292 K N -0.909 119.694 120.400 0.339 0.000 2.147 292 K HA -0.204 4.117 4.320 0.001 0.000 0.205 292 K C 1.359 178.123 176.600 0.273 0.000 1.049 292 K CA 2.244 58.733 56.287 0.336 0.000 0.936 292 K CB -0.061 32.562 32.500 0.206 0.000 0.722 292 K HN 0.236 nan 8.250 nan 0.000 0.446 293 D N 1.156 121.676 120.400 0.200 0.000 2.149 293 D HA -0.103 4.538 4.640 0.001 0.000 0.201 293 D C 1.852 178.206 176.300 0.091 0.000 0.972 293 D CA 0.729 54.839 54.000 0.183 0.000 0.835 293 D CB 0.194 41.125 40.800 0.218 0.000 0.966 293 D HN 0.081 nan 8.370 nan 0.000 0.476 294 V N -0.006 119.814 119.914 -0.156 0.000 2.407 294 V HA -0.183 3.938 4.120 0.001 0.000 0.248 294 V C 2.014 177.847 176.094 -0.434 0.000 1.055 294 V CA 1.233 63.120 62.300 -0.689 0.000 1.049 294 V CB -0.636 30.600 31.823 -0.979 0.000 0.662 294 V HN 0.187 nan 8.190 nan 0.000 0.455 295 F N 0.848 120.784 119.950 -0.022 0.000 2.293 295 F HA -0.061 4.467 4.527 0.002 0.000 0.297 295 F C 2.213 178.115 175.800 0.171 0.000 1.089 295 F CA 1.547 59.573 58.000 0.044 0.000 1.377 295 F CB -0.454 38.648 39.000 0.170 0.000 1.051 295 F HN 0.299 nan 8.300 nan 0.000 0.511 296 D N -0.185 120.410 120.400 0.325 0.000 2.077 296 D HA -0.201 4.440 4.640 0.001 0.000 0.196 296 D C 2.080 178.503 176.300 0.206 0.000 0.986 296 D CA 1.570 55.729 54.000 0.265 0.000 0.829 296 D CB -0.250 40.674 40.800 0.206 0.000 0.983 296 D HN 0.184 nan 8.370 nan 0.000 0.453 297 Q N -0.357 119.549 119.800 0.177 0.000 2.050 297 Q HA 0.186 4.527 4.340 0.001 0.000 0.202 297 Q C 0.746 176.819 176.000 0.122 0.000 0.980 297 Q CA 1.564 57.473 55.803 0.177 0.000 0.840 297 Q CB -0.274 28.654 28.738 0.318 0.000 0.898 297 Q HN 0.481 nan 8.270 nan 0.000 0.424 298 G N -0.904 107.911 108.800 0.025 0.000 2.699 298 G HA2 -0.197 3.764 3.960 0.001 0.000 0.686 298 G HA3 -0.197 3.764 3.960 0.001 0.000 0.686 298 G C -0.904 173.931 174.900 -0.108 0.000 1.301 298 G CA -0.471 44.587 45.100 -0.071 0.000 0.816 298 G HN 0.194 nan 8.290 nan 0.000 0.595 299 I N 0.912 121.354 120.570 -0.214 0.000 2.354 299 I HA 0.405 4.576 4.170 0.001 0.000 0.292 299 I C 0.449 176.509 176.117 -0.094 0.000 0.989 299 I CA -0.424 60.772 61.300 -0.173 0.000 1.188 299 I CB 1.718 39.519 38.000 -0.332 0.000 1.342 299 I HN 0.588 nan 8.210 nan 0.000 0.457 300 E N 6.688 126.890 120.200 0.004 0.000 2.166 300 E HA 0.583 4.934 4.350 0.001 0.000 0.275 300 E C -1.136 175.469 176.600 0.008 0.000 0.941 300 E CA -0.613 55.776 56.400 -0.018 0.000 0.784 300 E CB 1.728 31.509 29.700 0.134 0.000 1.115 300 E HN 0.445 nan 8.360 nan 0.000 0.399 301 I N 4.469 124.960 120.570 -0.132 0.000 2.418 301 I HA 0.307 4.478 4.170 0.001 0.000 0.287 301 I C -0.892 175.140 176.117 -0.142 0.000 1.008 301 I CA -0.640 60.628 61.300 -0.052 0.000 1.104 301 I CB 0.889 38.851 38.000 -0.063 0.000 1.264 301 I HN 0.415 nan 8.210 nan 0.000 0.438 302 F N 4.051 124.062 119.950 0.101 0.000 2.425 302 F HA 0.455 4.982 4.527 0.001 0.000 0.331 302 F C 0.308 176.134 175.800 0.044 0.000 1.085 302 F CA -0.327 57.723 58.000 0.083 0.000 1.028 302 F CB 1.482 40.477 39.000 -0.008 0.000 1.177 302 F HN 0.334 nan 8.300 nan 0.000 0.487 303 Q N 3.985 123.908 119.800 0.205 0.000 2.397 303 Q HA 0.479 4.820 4.340 0.001 0.000 0.260 303 Q C -1.208 174.878 176.000 0.143 0.000 1.002 303 Q CA -0.263 55.616 55.803 0.126 0.000 0.716 303 Q CB 2.248 31.014 28.738 0.047 0.000 1.258 303 Q HN 0.543 nan 8.270 nan 0.000 0.477 304 I N 1.558 122.215 120.570 0.145 0.000 2.354 304 I HA 0.234 4.405 4.170 0.001 0.000 0.292 304 I C 0.120 176.316 176.117 0.132 0.000 0.989 304 I CA -0.553 60.821 61.300 0.122 0.000 1.188 304 I CB 1.664 39.721 38.000 0.094 0.000 1.342 304 I HN 0.485 nan 8.210 nan 0.000 0.457 305 E N 5.722 125.989 120.200 0.111 0.000 2.130 305 E HA 0.205 4.556 4.350 0.001 0.000 0.284 305 E C -0.350 176.313 176.600 0.104 0.000 1.018 305 E CA -0.592 55.868 56.400 0.100 0.000 0.817 305 E CB 0.938 30.671 29.700 0.055 0.000 1.078 305 E HN 0.667 nan 8.360 nan 0.000 0.396 306 T N 1.784 116.434 114.554 0.160 0.000 2.898 306 T HA 0.040 4.390 4.350 0.001 0.000 0.301 306 T C 1.119 175.895 174.700 0.126 0.000 1.049 306 T CA -0.796 61.406 62.100 0.169 0.000 1.095 306 T CB 0.985 70.031 68.868 0.296 0.000 0.976 306 T HN 0.441 nan 8.240 nan 0.000 0.539 307 L N 1.148 122.422 121.223 0.084 0.000 2.056 307 L HA 0.113 4.454 4.340 0.001 0.000 0.207 307 L C 1.078 177.990 176.870 0.071 0.000 1.078 307 L CA 1.425 56.300 54.840 0.059 0.000 0.749 307 L CB -0.812 41.265 42.059 0.029 0.000 0.901 307 L HN 0.657 nan 8.230 nan 0.000 0.433 308 N N 1.064 119.810 118.700 0.077 0.000 2.525 308 N HA 0.191 4.932 4.740 0.001 0.000 0.271 308 N C -2.269 173.333 175.510 0.154 0.000 1.194 308 N CA -1.000 52.099 53.050 0.081 0.000 0.964 308 N CB 0.256 38.758 38.487 0.024 0.000 1.126 308 N HN 0.149 nan 8.380 nan 0.000 0.452 309 P HA 0.061 nan 4.420 nan 0.000 0.275 309 P C -0.844 176.561 177.300 0.175 0.000 1.266 309 P CA -0.005 63.187 63.100 0.153 0.000 0.793 309 P CB 0.676 32.420 31.700 0.073 0.000 1.074 310 H N -0.059 118.980 119.070 -0.052 0.000 2.519 310 H HA 0.484 5.040 4.556 0.001 0.000 0.316 310 H C -1.565 173.732 175.328 -0.051 0.000 1.065 310 H CA -0.340 55.554 56.048 -0.256 0.000 1.264 310 H CB 0.068 29.094 29.762 -1.227 0.000 1.413 310 H HN 0.142 nan 8.280 nan 0.000 0.465 311 F N 6.197 125.952 119.950 -0.326 0.000 3.034 311 F HA 0.280 4.808 4.527 0.002 0.000 0.371 311 F C -1.435 174.428 175.800 0.104 0.000 1.233 311 F CA -0.555 57.412 58.000 -0.056 0.000 1.134 311 F CB 0.024 39.069 39.000 0.074 0.000 1.495 311 F HN 0.710 nan 8.300 nan 0.000 0.563 312 H N 1.829 120.889 119.070 -0.016 0.000 2.615 312 H HA 0.298 4.855 4.556 0.001 0.000 0.346 312 H C -0.564 174.644 175.328 -0.199 0.000 1.200 312 H CA -1.113 54.782 56.048 -0.256 0.000 1.264 312 H CB 2.163 31.813 29.762 -0.186 0.000 1.699 312 H HN 0.470 nan 8.280 nan 0.000 0.567 313 E N 1.791 121.815 120.200 -0.293 0.000 2.344 313 E HA -0.031 4.320 4.350 0.001 0.000 0.270 313 E C -0.887 175.723 176.600 0.016 0.000 1.021 313 E CA -0.461 55.852 56.400 -0.145 0.000 0.887 313 E CB 0.558 30.083 29.700 -0.292 0.000 0.997 313 E HN 0.526 nan 8.360 nan 0.000 0.429 314 D N 3.373 123.836 120.400 0.106 0.000 2.350 314 D HA 0.039 4.680 4.640 0.001 0.000 0.249 314 D C 0.029 176.332 176.300 0.005 0.000 1.119 314 D CA -0.341 53.710 54.000 0.085 0.000 0.886 314 D CB 1.157 42.035 40.800 0.131 0.000 1.195 314 D HN 0.164 nan 8.370 nan 0.000 0.437 315 K N 1.601 121.964 120.400 -0.062 0.000 2.358 315 K HA 0.392 4.713 4.320 0.001 0.000 0.197 315 K C 0.111 176.706 176.600 -0.008 0.000 1.025 315 K CA 0.270 56.468 56.287 -0.148 0.000 1.104 315 K CB 0.786 32.938 32.500 -0.580 0.000 0.855 315 K HN 0.755 nan 8.250 nan 0.000 0.531 316 G N 0.506 109.348 108.800 0.069 0.000 2.587 316 G HA2 -0.193 3.768 3.960 0.001 0.000 0.686 316 G HA3 -0.193 3.768 3.960 0.001 0.000 0.686 316 G C 0.027 175.000 174.900 0.121 0.000 1.236 316 G CA -0.459 44.697 45.100 0.093 0.000 0.820 316 G HN 0.041 nan 8.290 nan 0.000 0.645 317 K N 0.093 120.548 120.400 0.093 0.000 2.074 317 K HA -0.194 4.127 4.320 0.001 0.000 0.209 317 K C 2.273 178.922 176.600 0.081 0.000 1.048 317 K CA 2.114 58.452 56.287 0.084 0.000 0.926 317 K CB -0.041 32.504 32.500 0.074 0.000 0.713 317 K HN 0.610 nan 8.250 nan 0.000 0.444 318 E N 0.695 120.948 120.200 0.088 0.000 2.038 318 E HA -0.264 4.087 4.350 0.001 0.000 0.195 318 E C 2.019 178.669 176.600 0.084 0.000 1.000 318 E CA 1.855 58.304 56.400 0.082 0.000 0.803 318 E CB -0.197 29.554 29.700 0.085 0.000 0.750 318 E HN 0.455 nan 8.360 nan 0.000 0.448 319 H N -0.555 118.525 119.070 0.016 0.000 2.353 319 H HA -0.052 4.505 4.556 0.001 0.000 0.300 319 H C 1.938 177.225 175.328 -0.068 0.000 1.090 319 H CA 2.040 58.082 56.048 -0.010 0.000 1.327 319 H CB -0.357 29.403 29.762 -0.004 0.000 1.383 319 H HN 0.105 nan 8.280 nan 0.000 0.508 320 V N 1.761 121.632 119.914 -0.072 0.000 2.324 320 V HA -0.289 3.831 4.120 0.001 0.000 0.250 320 V C 2.439 178.432 176.094 -0.168 0.000 1.060 320 V CA 2.442 64.656 62.300 -0.144 0.000 1.042 320 V CB -0.558 31.271 31.823 0.010 0.000 0.650 320 V HN 0.698 nan 8.190 nan 0.000 0.450 321 K N 0.655 121.009 120.400 -0.075 0.000 2.393 321 K HA 0.019 4.340 4.320 0.001 0.000 0.193 321 K C 0.959 177.525 176.600 -0.057 0.000 1.026 321 K CA 0.230 56.492 56.287 -0.041 0.000 1.064 321 K CB 0.226 32.752 32.500 0.043 0.000 0.833 321 K HN 0.603 nan 8.250 nan 0.000 0.521 325 L N 0.560 121.781 121.223 -0.002 0.000 1.989 325 L HA -0.118 4.223 4.340 0.001 0.000 0.211 325 L C 2.204 179.085 176.870 0.019 0.000 1.071 325 L CA 2.378 57.227 54.840 0.016 0.000 0.749 325 L CB -0.761 41.308 42.059 0.016 0.000 0.890 325 L HN 0.370 nan 8.230 nan 0.000 0.431 326 L N -0.550 120.688 121.223 0.025 0.000 1.990 326 L HA -0.228 4.113 4.340 0.001 0.000 0.213 326 L C 2.653 179.557 176.870 0.058 0.000 1.072 326 L CA 2.081 56.949 54.840 0.046 0.000 0.755 326 L CB -1.358 40.750 42.059 0.082 0.000 0.889 326 L HN 0.303 nan 8.230 nan 0.000 0.432 327 S N -0.736 114.995 115.700 0.050 0.000 2.353 327 S HA -0.182 4.289 4.470 0.001 0.000 0.222 327 S C 1.880 176.522 174.600 0.070 0.000 1.035 327 S CA 1.274 59.510 58.200 0.060 0.000 1.025 327 S CB -0.422 62.796 63.200 0.030 0.000 0.902 327 S HN 0.204 nan 8.310 nan 0.000 0.440 328 L N 1.424 122.675 121.223 0.047 0.000 2.109 328 L HA 0.093 4.434 4.340 0.001 0.000 0.207 328 L C 2.546 179.465 176.870 0.082 0.000 1.086 328 L CA 1.360 56.225 54.840 0.042 0.000 0.760 328 L CB -1.186 40.868 42.059 -0.008 0.000 0.910 328 L HN 0.294 nan 8.230 nan 0.000 0.437 329 A N -1.445 121.423 122.820 0.078 0.000 1.940 329 A HA -0.239 4.082 4.320 0.001 0.000 0.219 329 A C 2.343 180.090 177.584 0.271 0.000 1.176 329 A CA 2.356 54.477 52.037 0.140 0.000 0.631 329 A CB -0.984 18.063 19.000 0.079 0.000 0.814 329 A HN 0.430 nan 8.150 nan 0.000 0.446 330 T N -0.086 114.578 114.554 0.183 0.000 2.867 330 T HA -0.023 4.328 4.350 0.001 0.000 0.268 330 T C 1.684 176.526 174.700 0.236 0.000 1.057 330 T CA 1.446 63.670 62.100 0.206 0.000 1.136 330 T CB -0.307 68.670 68.868 0.182 0.000 0.874 330 T HN 0.466 nan 8.240 nan 0.000 0.466 331 I N -0.543 120.140 120.570 0.188 0.000 2.480 331 I HA -0.015 4.156 4.170 0.001 0.000 0.251 331 I C 2.105 178.298 176.117 0.127 0.000 1.124 331 I CA 0.770 62.156 61.300 0.142 0.000 1.444 331 I CB -0.246 37.823 38.000 0.115 0.000 1.098 331 I HN 0.196 nan 8.210 nan 0.000 0.428 332 Y N 1.240 121.542 120.300 0.003 0.000 2.224 332 Y HA -0.286 4.264 4.550 0.001 0.000 0.289 332 Y C 2.141 177.939 175.900 -0.169 0.000 1.146 332 Y CA 1.873 59.913 58.100 -0.099 0.000 1.182 332 Y CB -0.161 38.217 38.460 -0.138 0.000 0.983 332 Y HN 0.211 nan 8.280 nan 0.000 0.524 333 H N -1.065 118.146 119.070 0.236 0.000 2.539 333 H HA 0.173 4.730 4.556 0.001 0.000 0.269 333 H C 0.834 176.213 175.328 0.085 0.000 0.980 333 H CA 0.425 56.565 56.048 0.153 0.000 1.152 333 H CB 0.094 29.952 29.762 0.159 0.000 1.407 333 H HN 0.026 nan 8.280 nan 0.000 0.564 334 S N 1.245 117.032 115.700 0.145 0.000 2.549 334 S HA -0.043 4.428 4.470 0.001 0.000 0.286 334 S C 1.290 175.913 174.600 0.038 0.000 1.314 334 S CA -0.559 57.702 58.200 0.102 0.000 1.062 334 S CB 0.506 63.741 63.200 0.059 0.000 0.865 334 S HN 0.357 nan 8.310 nan 0.000 0.498 335 K N 4.206 124.625 120.400 0.031 0.000 2.555 335 K HA 0.009 4.330 4.320 0.001 0.000 0.193 335 K C 1.399 177.990 176.600 -0.014 0.000 1.032 335 K CA 0.400 56.689 56.287 0.003 0.000 1.004 335 K CB -0.306 32.190 32.500 -0.007 0.000 0.804 335 K HN 0.616 nan 8.250 nan 0.000 0.496 336 L N 0.784 121.993 121.223 -0.023 0.000 2.554 336 L HA 0.177 4.518 4.340 0.001 0.000 0.225 336 L C 0.644 177.583 176.870 0.115 0.000 1.104 336 L CA -0.118 54.712 54.840 -0.017 0.000 0.866 336 L CB 0.216 42.199 42.059 -0.126 0.000 1.047 336 L HN -0.006 nan 8.230 nan 0.000 0.468 337 A N -0.465 122.367 122.820 0.019 0.000 2.351 337 A HA 0.500 4.821 4.320 0.001 0.000 0.257 337 A C 0.373 177.918 177.584 -0.066 0.000 1.087 337 A CA 0.221 52.238 52.037 -0.033 0.000 0.798 337 A CB 0.234 19.162 19.000 -0.121 0.000 1.033 337 A HN 0.357 nan 8.150 nan 0.000 0.488 338 T N -1.746 112.748 114.554 -0.099 0.000 2.919 338 T HA 0.392 4.743 4.350 0.001 0.000 0.282 338 T C 0.412 175.026 174.700 -0.142 0.000 1.020 338 T CA -0.246 61.783 62.100 -0.119 0.000 0.994 338 T CB 1.034 69.821 68.868 -0.135 0.000 1.180 338 T HN 0.465 nan 8.240 nan 0.000 0.566 339 D N 0.202 120.532 120.400 -0.115 0.000 2.097 339 D HA -0.124 4.517 4.640 0.001 0.000 0.197 339 D C 1.901 178.154 176.300 -0.079 0.000 0.984 339 D CA 1.346 55.284 54.000 -0.104 0.000 0.826 339 D CB -0.244 40.513 40.800 -0.072 0.000 0.973 339 D HN 0.639 nan 8.370 nan 0.000 0.460 340 N N 0.706 119.370 118.700 -0.060 0.000 2.069 340 N HA -0.168 4.573 4.740 0.001 0.000 0.191 340 N C 1.874 177.381 175.510 -0.005 0.000 1.031 340 N CA 0.860 53.894 53.050 -0.026 0.000 0.852 340 N CB -0.426 38.046 38.487 -0.026 0.000 1.018 340 N HN 0.096 nan 8.380 nan 0.000 0.423 341 L N 1.033 122.241 121.223 -0.026 0.000 1.961 341 L HA -0.041 4.299 4.340 0.001 0.000 0.210 341 L C 2.323 179.176 176.870 -0.028 0.000 1.072 341 L CA 1.651 56.497 54.840 0.010 0.000 0.749 341 L CB -0.747 41.303 42.059 -0.016 0.000 0.889 341 L HN 0.125 nan 8.230 nan 0.000 0.432 342 R N -0.354 120.045 120.500 -0.169 0.000 2.119 342 R HA -0.246 4.095 4.340 0.001 0.000 0.246 342 R C 2.402 178.713 176.300 0.019 0.000 1.146 342 R CA 2.104 58.014 56.100 -0.317 0.000 0.962 342 R CB -0.431 29.443 30.300 -0.709 0.000 0.863 342 R HN 0.406 nan 8.270 nan 0.000 0.442 343 K N 0.330 120.733 120.400 0.006 0.000 2.097 343 K HA -0.139 4.182 4.320 0.001 0.000 0.206 343 K C 2.162 178.810 176.600 0.080 0.000 1.049 343 K CA 1.386 57.708 56.287 0.057 0.000 0.933 343 K CB 0.011 32.527 32.500 0.026 0.000 0.717 343 K HN 0.192 nan 8.250 nan 0.000 0.442 344 R N 0.490 121.047 120.500 0.096 0.000 2.275 344 R HA 0.024 4.365 4.340 0.001 0.000 0.199 344 R C 1.792 178.164 176.300 0.120 0.000 0.989 344 R CA 0.792 56.978 56.100 0.144 0.000 1.016 344 R CB -0.247 30.188 30.300 0.224 0.000 0.918 344 R HN 0.181 nan 8.270 nan 0.000 0.473 345 I N 1.229 121.804 120.570 0.009 0.000 2.353 345 I HA -0.184 3.987 4.170 0.001 0.000 0.248 345 I C 2.154 178.266 176.117 -0.008 0.000 1.119 345 I CA 0.884 62.079 61.300 -0.176 0.000 1.417 345 I CB 0.010 37.936 38.000 -0.124 0.000 1.078 345 I HN 0.113 nan 8.210 nan 0.000 0.421 346 L N 0.347 121.610 121.223 0.066 0.000 2.056 346 L HA -0.211 4.129 4.340 0.001 0.000 0.207 346 L C 2.632 179.515 176.870 0.022 0.000 1.078 346 L CA 1.078 55.937 54.840 0.032 0.000 0.749 346 L CB -0.646 41.456 42.059 0.071 0.000 0.901 346 L HN 0.197 nan 8.230 nan 0.000 0.433 347 K N 1.424 121.847 120.400 0.039 0.000 1.977 347 K HA -0.236 4.085 4.320 0.001 0.000 0.218 347 K C 0.991 177.589 176.600 -0.003 0.000 1.051 347 K CA 2.487 58.785 56.287 0.018 0.000 0.953 347 K CB -0.467 32.058 32.500 0.041 0.000 0.727 347 K HN 0.467 nan 8.250 nan 0.000 0.445 348 D N 0.401 120.824 120.400 0.037 0.000 2.400 348 D HA -0.003 4.638 4.640 0.001 0.000 0.243 348 D C 1.568 177.838 176.300 -0.049 0.000 1.184 348 D CA 0.124 54.095 54.000 -0.048 0.000 0.853 348 D CB 0.019 40.713 40.800 -0.176 0.000 0.944 348 D HN 0.240 nan 8.370 nan 0.000 0.501 349 L N -0.721 120.534 121.223 0.053 0.000 2.425 349 L HA 0.234 4.575 4.340 0.001 0.000 0.215 349 L C 2.309 179.213 176.870 0.057 0.000 1.065 349 L CA 0.018 54.926 54.840 0.113 0.000 0.842 349 L CB 0.226 42.325 42.059 0.066 0.000 1.033 349 L HN -0.003 nan 8.230 nan 0.000 0.474 350 R N -0.218 120.279 120.500 -0.005 0.000 2.064 350 R HA -0.053 4.288 4.340 0.001 0.000 0.221 350 R C 1.482 177.714 176.300 -0.114 0.000 1.136 350 R CA 0.941 57.017 56.100 -0.040 0.000 0.980 350 R CB -0.290 29.983 30.300 -0.045 0.000 0.876 350 R HN 0.144 nan 8.270 nan 0.000 0.437 351 D N 0.401 120.677 120.400 -0.206 0.000 2.322 351 D HA -0.114 4.526 4.640 0.001 0.000 0.210 351 D C 0.333 176.210 176.300 -0.705 0.000 0.983 351 D CA 1.337 55.070 54.000 -0.444 0.000 0.902 351 D CB -0.050 40.401 40.800 -0.582 0.000 0.905 351 D HN 0.343 nan 8.370 nan 0.000 0.483 352 H N -2.171 116.756 119.070 -0.240 0.000 2.710 352 H HA 0.350 4.907 4.556 0.002 0.000 0.361 352 H C 1.449 176.752 175.328 -0.042 0.000 1.175 352 H CA -0.315 55.641 56.048 -0.153 0.000 1.206 352 H CB 1.385 31.011 29.762 -0.227 0.000 1.750 352 H HN -0.076 nan 8.280 nan 0.000 0.553 353 G N 1.161 110.026 108.800 0.109 0.000 2.516 353 G HA2 -0.198 3.763 3.960 0.001 0.000 0.221 353 G HA3 -0.198 3.763 3.960 0.001 0.000 0.221 353 G C 1.487 176.433 174.900 0.077 0.000 1.107 353 G CA 0.635 45.779 45.100 0.073 0.000 0.747 353 G HN 0.569 nan 8.290 nan 0.000 0.567 354 I N -0.438 120.204 120.570 0.119 0.000 2.076 354 I HA -0.050 4.121 4.170 0.001 0.000 0.237 354 I C 1.800 177.948 176.117 0.050 0.000 1.059 354 I CA 0.956 62.313 61.300 0.096 0.000 1.317 354 I CB -0.863 37.219 38.000 0.136 0.000 1.037 354 I HN 0.071 nan 8.210 nan 0.000 0.398 355 L N -0.257 120.988 121.223 0.037 0.000 2.440 355 L HA 0.362 4.703 4.340 0.001 0.000 0.262 355 L C 1.474 178.341 176.870 -0.007 0.000 1.072 355 L CA 0.100 54.943 54.840 0.005 0.000 0.798 355 L CB 1.508 43.557 42.059 -0.017 0.000 1.307 355 L HN 0.131 nan 8.230 nan 0.000 0.475 356 G N -0.990 107.801 108.800 -0.015 0.000 2.615 356 G HA2 0.057 4.018 3.960 0.001 0.000 0.213 356 G HA3 0.057 4.018 3.960 0.001 0.000 0.213 356 G C 0.221 175.110 174.900 -0.018 0.000 1.215 356 G CA 0.527 45.618 45.100 -0.014 0.000 0.843 356 G HN 0.675 nan 8.290 nan 0.000 0.571 357 E N -1.435 118.754 120.200 -0.019 0.000 4.116 357 E HA 0.005 4.356 4.350 0.001 0.000 0.391 357 E C -0.949 175.644 176.600 -0.011 0.000 0.705 357 E CA -0.091 56.299 56.400 -0.016 0.000 1.480 357 E CB -1.147 28.542 29.700 -0.018 0.000 1.736 357 E HN 0.447 nan 8.360 nan 0.000 0.333 362 P HA 0.264 nan 4.420 nan 0.000 0.282 362 P C -0.791 176.371 177.300 -0.231 0.000 1.249 362 P CA -0.396 62.659 63.100 -0.075 0.000 0.806 362 P CB 1.195 32.854 31.700 -0.068 0.000 0.984 363 K N 3.208 123.306 120.400 -0.503 0.000 2.349 363 K HA 0.261 4.581 4.320 0.001 0.000 0.288 363 K C -2.163 174.255 176.600 -0.304 0.000 1.058 363 K CA -1.414 54.448 56.287 -0.709 0.000 0.953 363 K CB -0.065 32.032 32.500 -0.671 0.000 0.997 363 K HN 0.347 nan 8.250 nan 0.000 0.477 364 P HA 0.109 nan 4.420 nan 0.000 0.275 364 P C -0.239 176.946 177.300 -0.191 0.000 1.228 364 P CA -0.413 62.593 63.100 -0.157 0.000 0.786 364 P CB 0.597 32.228 31.700 -0.115 0.000 0.927 365 L N 2.800 123.929 121.223 -0.157 0.000 2.456 365 L HA 0.192 4.533 4.340 0.001 0.000 0.272 365 L C -0.295 176.457 176.870 -0.195 0.000 1.189 365 L CA 0.070 54.816 54.840 -0.158 0.000 0.846 365 L CB 0.403 42.390 42.059 -0.121 0.000 1.111 365 L HN 0.109 nan 8.230 nan 0.000 0.475 369 P HA 0.167 nan 4.420 nan 0.000 0.275 369 P C 0.218 177.541 177.300 0.039 0.000 1.228 369 P CA -0.432 62.648 63.100 -0.033 0.000 0.786 369 P CB 0.433 32.108 31.700 -0.042 0.000 0.927 370 I N -0.225 120.334 120.570 -0.018 0.000 3.684 370 I HA 0.143 4.314 4.170 0.001 0.000 0.304 370 I C 1.672 177.746 176.117 -0.072 0.000 1.278 370 I CA 0.514 61.742 61.300 -0.119 0.000 1.272 370 I CB -0.862 37.023 38.000 -0.192 0.000 1.029 370 I HN 0.198 nan 8.210 nan 0.000 0.458 371 K N 1.748 122.146 120.400 -0.004 0.000 2.059 371 K HA -0.234 4.087 4.320 0.001 0.000 0.212 371 K C 0.753 177.360 176.600 0.011 0.000 1.050 371 K CA 1.869 58.167 56.287 0.019 0.000 0.927 371 K CB 0.029 32.572 32.500 0.071 0.000 0.714 371 K HN 0.390 nan 8.250 nan 0.000 0.447 372 E N 1.022 121.239 120.200 0.028 0.000 2.079 372 E HA 0.292 4.643 4.350 0.001 0.000 0.252 372 E C -1.393 175.225 176.600 0.029 0.000 0.992 372 E CA -0.103 56.317 56.400 0.033 0.000 0.829 372 E CB 0.011 29.744 29.700 0.054 0.000 1.158 372 E HN 0.220 nan 8.360 nan 0.000 0.435 373 I N 4.924 125.485 120.570 -0.015 0.000 2.627 373 I HA 0.228 4.398 4.170 0.001 0.000 0.288 373 I C -2.310 173.793 176.117 -0.024 0.000 1.202 373 I CA -2.225 59.054 61.300 -0.035 0.000 1.050 373 I CB 2.756 40.636 38.000 -0.200 0.000 1.264 373 I HN 0.273 nan 8.210 nan 0.000 0.429 374 P HA 0.147 nan 4.420 nan 0.000 0.249 374 P C 1.002 178.344 177.300 0.071 0.000 1.737 374 P CA -0.087 63.040 63.100 0.045 0.000 1.128 374 P CB 0.079 31.816 31.700 0.061 0.000 1.942 375 I N 2.642 123.229 120.570 0.029 0.000 2.141 375 I HA -0.394 3.777 4.170 0.001 0.000 0.243 375 I C 1.920 178.133 176.117 0.159 0.000 1.035 375 I CA 1.997 63.336 61.300 0.065 0.000 1.302 375 I CB -0.107 37.896 38.000 0.005 0.000 1.006 375 I HN 0.175 nan 8.210 nan 0.000 0.413 376 K N -0.228 120.226 120.400 0.091 0.000 2.026 376 K HA -0.204 4.117 4.320 0.001 0.000 0.208 376 K C 2.021 178.663 176.600 0.070 0.000 1.048 376 K CA 1.929 58.260 56.287 0.073 0.000 0.929 376 K CB -0.276 32.248 32.500 0.039 0.000 0.713 376 K HN 0.510 nan 8.250 nan 0.000 0.439 377 E N 0.034 120.279 120.200 0.076 0.000 2.051 377 E HA -0.185 4.166 4.350 0.001 0.000 0.192 377 E C 0.870 177.504 176.600 0.056 0.000 0.991 377 E CA 0.580 57.012 56.400 0.054 0.000 0.799 377 E CB -0.168 29.568 29.700 0.060 0.000 0.748 377 E HN 0.236 nan 8.360 nan 0.000 0.449 381 I N 0.606 121.033 120.570 -0.239 0.000 2.400 381 I HA -0.051 4.120 4.170 0.001 0.000 0.248 381 I C 2.159 178.082 176.117 -0.323 0.000 1.109 381 I CA 0.493 61.646 61.300 -0.246 0.000 1.425 381 I CB 0.112 37.956 38.000 -0.259 0.000 1.094 381 I HN -0.045 nan 8.210 nan 0.000 0.425 382 V N 1.176 120.777 119.914 -0.522 0.000 2.233 382 V HA -0.341 3.780 4.120 0.001 0.000 0.247 382 V C 2.523 178.429 176.094 -0.313 0.000 1.050 382 V CA 2.414 64.388 62.300 -0.542 0.000 1.010 382 V CB -0.592 30.712 31.823 -0.865 0.000 0.637 382 V HN 0.518 nan 8.190 nan 0.000 0.444 383 E N -0.072 119.968 120.200 -0.266 0.000 2.209 383 E HA -0.198 4.153 4.350 0.001 0.000 0.196 383 E C 2.062 178.581 176.600 -0.135 0.000 0.993 383 E CA 1.444 57.744 56.400 -0.167 0.000 0.819 383 E CB -0.357 29.265 29.700 -0.131 0.000 0.745 383 E HN 0.612 nan 8.360 nan 0.000 0.477 384 G N -0.421 108.294 108.800 -0.143 0.000 2.603 384 G HA2 -0.107 3.854 3.960 0.001 0.000 0.214 384 G HA3 -0.107 3.854 3.960 0.001 0.000 0.214 384 G C 1.002 175.842 174.900 -0.100 0.000 1.140 384 G CA 0.342 45.377 45.100 -0.108 0.000 0.800 384 G HN 0.212 nan 8.290 nan 0.000 0.533 385 N N -0.598 118.028 118.700 -0.122 0.000 2.159 385 N HA 0.127 4.868 4.740 0.001 0.000 0.217 385 N C 0.195 175.649 175.510 -0.094 0.000 1.223 385 N CA -0.041 52.949 53.050 -0.100 0.000 0.896 385 N CB 1.029 39.453 38.487 -0.104 0.000 1.064 385 N HN 0.182 nan 8.380 nan 0.000 0.518 386 S N 0.638 116.274 115.700 -0.106 0.000 2.430 386 S HA 0.138 4.609 4.470 0.001 0.000 0.289 386 S C 0.864 175.431 174.600 -0.055 0.000 1.143 386 S CA -0.705 57.444 58.200 -0.085 0.000 1.067 386 S CB 0.883 64.022 63.200 -0.103 0.000 0.964 386 S HN 0.291 nan 8.310 nan 0.000 0.485 387 E N 2.441 122.617 120.200 -0.040 0.000 2.478 387 E HA -0.070 4.281 4.350 0.001 0.000 0.198 387 E C 1.204 177.812 176.600 0.014 0.000 1.046 387 E CA 1.017 57.404 56.400 -0.020 0.000 0.870 387 E CB -0.390 29.297 29.700 -0.023 0.000 0.818 387 E HN 0.841 nan 8.360 nan 0.000 0.527 388 T N -1.677 112.890 114.554 0.021 0.000 3.003 388 T HA 0.153 4.504 4.350 0.001 0.000 0.261 388 T C 0.463 175.244 174.700 0.135 0.000 1.003 388 T CA -0.602 61.566 62.100 0.114 0.000 0.917 388 T CB -0.049 68.826 68.868 0.012 0.000 1.084 388 T HN 0.077 nan 8.240 nan 0.000 0.522 389 L N 2.554 123.801 121.223 0.040 0.000 2.514 389 L HA 0.457 4.798 4.340 0.001 0.000 0.280 389 L C -0.542 176.319 176.870 -0.014 0.000 1.223 389 L CA -0.015 54.834 54.840 0.016 0.000 0.864 389 L CB 0.496 42.530 42.059 -0.042 0.000 1.118 389 L HN 0.250 nan 8.230 nan 0.000 0.494 390 L N 6.117 127.318 121.223 -0.036 0.000 2.476 390 L HA 0.530 4.870 4.340 0.001 0.000 0.269 390 L C -0.617 176.094 176.870 -0.265 0.000 0.965 390 L CA -0.379 54.366 54.840 -0.160 0.000 0.845 390 L CB 1.658 43.675 42.059 -0.068 0.000 1.259 390 L HN 0.804 nan 8.230 nan 0.000 0.403 391 R N 3.544 123.764 120.500 -0.466 0.000 2.832 391 R HA 0.745 5.086 4.340 0.001 0.000 0.271 391 R C -1.624 174.171 176.300 -0.842 0.000 0.996 391 R CA -0.510 55.329 56.100 -0.434 0.000 0.977 391 R CB 2.260 32.412 30.300 -0.246 0.000 1.168 391 R HN 0.345 nan 8.270 nan 0.000 0.482 392 F N 0.842 120.675 119.950 -0.196 0.000 3.051 392 F HA 0.173 4.702 4.527 0.002 0.000 0.363 392 F C -0.220 175.504 175.800 -0.127 0.000 1.257 392 F CA -0.797 56.996 58.000 -0.345 0.000 1.126 392 F CB 1.487 40.123 39.000 -0.606 0.000 1.476 392 F HN 0.661 nan 8.300 nan 0.000 0.576 393 E N 1.313 121.580 120.200 0.111 0.000 2.604 393 E HA -0.250 4.101 4.350 0.001 0.000 0.255 393 E C -0.598 176.056 176.600 0.090 0.000 1.164 393 E CA 0.738 57.217 56.400 0.132 0.000 0.737 393 E CB -0.885 28.946 29.700 0.219 0.000 1.317 393 E HN 0.480 nan 8.360 nan 0.000 0.417 394 L N 0.000 121.253 121.223 0.050 0.000 2.949 394 L HA 0.000 4.341 4.340 0.001 0.000 0.249 394 L CA 0.000 54.863 54.840 0.038 0.000 0.813 394 L CB 0.000 42.096 42.059 0.061 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502