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 2pi6_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYTFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPKLK TLLSVGGWNF GPERFSKIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKRHLT TLVKEMKAEF IREAQAGTEQ DATA SEQUENCE LLLSAAVSAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFRGNEDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSFTLASSK DATA SEQUENCE TDVGAPVSGP GIPGRFTKEK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAVKDVLA EA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.894 175.900 -0.009 0.000 1.272 1 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 1 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 2 K N 1.831 122.301 120.400 0.117 0.000 2.118 2 K HA 0.654 4.894 4.320 -0.133 0.000 0.267 2 K C -1.509 175.095 176.600 0.006 0.000 0.991 2 K CA -0.955 55.335 56.287 0.004 0.000 0.916 2 K CB 1.629 33.982 32.500 -0.245 0.000 1.041 2 K HN 0.397 nan 8.250 nan 0.000 0.455 3 L N 4.648 125.880 121.223 0.015 0.000 2.401 3 L HA 0.357 4.617 4.340 -0.133 0.000 0.263 3 L C -1.418 175.443 176.870 -0.015 0.000 1.004 3 L CA -0.531 54.311 54.840 0.004 0.000 0.881 3 L CB 0.875 42.949 42.059 0.025 0.000 1.219 3 L HN 0.469 nan 8.230 nan 0.000 0.441 4 I N 4.048 124.573 120.570 -0.076 0.000 2.331 4 I HA 0.362 4.452 4.170 -0.133 0.000 0.292 4 I C -0.348 175.761 176.117 -0.013 0.000 0.998 4 I CA -0.241 60.998 61.300 -0.101 0.000 1.267 4 I CB 0.924 38.797 38.000 -0.212 0.000 1.386 4 I HN 0.550 nan 8.210 nan 0.000 0.476 5 c N 6.766 125.338 118.600 -0.048 0.000 2.396 5 c HA 0.489 4.979 4.570 -0.133 0.000 0.321 5 c C -0.101 173.933 174.090 -0.094 0.000 1.233 5 c CA -0.895 55.422 56.329 -0.020 0.000 1.440 5 c CB 0.690 43.166 42.510 -0.055 0.000 2.110 5 c HN 0.557 nan 8.230 nan 0.000 0.473 6 Y N 1.375 121.631 120.300 -0.073 0.000 2.299 6 Y HA 0.445 4.918 4.550 -0.128 0.000 0.326 6 Y C 0.017 175.693 175.900 -0.374 0.000 1.164 6 Y CA 0.106 58.061 58.100 -0.242 0.000 1.234 6 Y CB 0.589 38.764 38.460 -0.477 0.000 1.219 6 Y HN 0.714 nan 8.280 nan 0.000 0.497 7 Y N 2.332 122.419 120.300 -0.354 0.000 2.409 7 Y HA 0.504 4.983 4.550 -0.118 0.000 0.343 7 Y C -0.507 174.919 175.900 -0.791 0.000 0.973 7 Y CA -1.163 56.630 58.100 -0.511 0.000 1.064 7 Y CB 1.392 39.629 38.460 -0.372 0.000 1.207 7 Y HN 0.639 nan 8.280 nan 0.000 0.452 8 T N 1.245 114.673 114.554 -1.876 0.000 2.794 8 T HA 0.273 4.543 4.350 -0.133 0.000 0.280 8 T C 0.887 174.374 174.700 -2.022 0.000 0.987 8 T CA -0.127 60.763 62.100 -2.017 0.000 0.993 8 T CB 1.309 68.668 68.868 -2.515 0.000 0.939 8 T HN 0.768 nan 8.240 nan 0.000 0.449 9 S N 1.828 116.736 115.700 -1.319 0.000 2.447 9 S HA -0.113 4.277 4.470 -0.133 0.000 0.233 9 S C 1.497 175.849 174.600 -0.413 0.000 1.006 9 S CA 0.583 58.378 58.200 -0.674 0.000 0.957 9 S CB -0.932 62.159 63.200 -0.182 0.000 0.773 9 S HN 1.008 nan 8.310 nan 0.000 0.507 10 W N 2.404 123.506 121.300 -0.329 0.000 3.139 10 W HA 0.333 4.916 4.660 -0.128 0.000 0.260 10 W C 1.889 178.321 176.519 -0.145 0.000 1.312 10 W CA 0.160 57.459 57.345 -0.076 0.000 1.606 10 W CB -0.750 28.762 29.460 0.087 0.000 1.118 10 W HN 0.299 nan 8.180 nan 0.000 0.675 11 S N 1.320 116.610 115.700 -0.684 0.000 2.447 11 S HA -0.323 4.067 4.470 -0.133 0.000 0.233 11 S C 1.816 176.192 174.600 -0.374 0.000 1.006 11 S CA 1.283 59.196 58.200 -0.478 0.000 0.957 11 S CB -0.953 61.844 63.200 -0.672 0.000 0.773 11 S HN 0.700 nan 8.310 nan 0.000 0.507 12 Q N -0.073 119.355 119.800 -0.620 0.000 2.234 12 Q HA -0.163 4.097 4.340 -0.133 0.000 0.206 12 Q C 1.141 176.899 176.000 -0.404 0.000 0.980 12 Q CA 1.460 56.737 55.803 -0.876 0.000 0.869 12 Q CB -0.809 27.088 28.738 -1.401 0.000 0.912 12 Q HN 0.706 nan 8.270 nan 0.000 0.436 13 Y N 0.842 121.152 120.300 0.017 0.000 2.511 13 Y HA 0.244 4.717 4.550 -0.129 0.000 0.279 13 Y C 0.583 176.589 175.900 0.177 0.000 1.157 13 Y CA -0.438 57.750 58.100 0.148 0.000 1.300 13 Y CB 0.140 38.713 38.460 0.189 0.000 1.052 13 Y HN -0.030 nan 8.280 nan 0.000 0.529 14 R N 1.664 122.332 120.500 0.281 0.000 2.679 14 R HA 0.011 4.271 4.340 -0.133 0.000 0.268 14 R C 0.405 176.900 176.300 0.325 0.000 1.044 14 R CA -0.155 56.130 56.100 0.309 0.000 1.105 14 R CB 0.352 30.837 30.300 0.307 0.000 0.989 14 R HN 0.259 nan 8.270 nan 0.000 0.447 15 E N 1.167 121.578 120.200 0.351 0.000 2.414 15 E HA 0.035 4.305 4.350 -0.133 0.000 0.263 15 E C 0.864 177.721 176.600 0.429 0.000 1.000 15 E CA 0.755 57.355 56.400 0.333 0.000 0.914 15 E CB 0.525 30.374 29.700 0.248 0.000 0.948 15 E HN 0.667 nan 8.360 nan 0.000 0.444 16 G N 4.894 113.888 108.800 0.324 0.000 2.672 16 G HA2 -0.432 3.448 3.960 -0.133 0.000 0.324 16 G HA3 -0.432 3.448 3.960 -0.133 0.000 0.324 16 G C 0.684 175.726 174.900 0.237 0.000 1.286 16 G CA 0.581 45.860 45.100 0.299 0.000 1.004 16 G HN 0.765 nan 8.290 nan 0.000 0.548 17 D N 1.293 121.792 120.400 0.164 0.000 2.309 17 D HA 0.050 4.610 4.640 -0.133 0.000 0.212 17 D C 2.420 178.535 176.300 -0.309 0.000 0.968 17 D CA 1.646 55.586 54.000 -0.101 0.000 0.882 17 D CB -0.904 39.809 40.800 -0.146 0.000 0.918 17 D HN 0.617 nan 8.370 nan 0.000 0.503 18 G N -0.026 108.636 108.800 -0.230 0.000 2.443 18 G HA2 -0.162 3.717 3.960 -0.133 0.000 0.219 18 G HA3 -0.162 3.717 3.960 -0.133 0.000 0.219 18 G C 0.836 175.865 174.900 0.216 0.000 1.131 18 G CA 0.279 45.361 45.100 -0.029 0.000 0.775 18 G HN 0.302 nan 8.290 nan 0.000 0.547 19 S N -0.556 115.283 115.700 0.231 0.000 2.544 19 S HA 0.218 4.608 4.470 -0.133 0.000 0.290 19 S C -0.248 174.468 174.600 0.193 0.000 1.276 19 S CA -0.379 57.943 58.200 0.204 0.000 1.075 19 S CB 0.027 63.398 63.200 0.285 0.000 0.849 19 S HN 0.328 nan 8.310 nan 0.000 0.494 20 C N 7.328 126.572 119.300 -0.094 0.000 2.397 20 C HA 0.745 5.125 4.460 -0.133 0.000 0.325 20 C C -1.057 173.798 174.990 -0.224 0.000 1.201 20 C CA -0.846 57.987 59.018 -0.308 0.000 1.377 20 C CB -0.740 26.515 27.740 -0.809 0.000 2.038 20 C HN 0.870 nan 8.230 nan 0.000 0.457 21 F N 5.413 125.303 119.950 -0.100 0.000 2.523 21 F HA 0.497 4.939 4.527 -0.141 0.000 0.329 21 F C -1.444 174.167 175.800 -0.315 0.000 1.061 21 F CA -1.991 55.937 58.000 -0.119 0.000 0.967 21 F CB 1.242 40.196 39.000 -0.077 0.000 1.218 21 F HN 0.361 nan 8.300 nan 0.000 0.480 22 P HA -0.146 nan 4.420 nan 0.000 0.221 22 P C 0.708 177.886 177.300 -0.203 0.000 1.145 22 P CA 1.277 64.071 63.100 -0.509 0.000 0.795 22 P CB -0.004 31.436 31.700 -0.433 0.000 0.775 23 D N -0.679 119.679 120.400 -0.071 0.000 2.378 23 D HA -0.034 4.526 4.640 -0.133 0.000 0.227 23 D C 1.442 177.760 176.300 0.030 0.000 1.012 23 D CA 0.522 54.506 54.000 -0.027 0.000 0.905 23 D CB -0.761 40.027 40.800 -0.020 0.000 0.895 23 D HN 0.110 nan 8.370 nan 0.000 0.532 24 A N 0.412 123.263 122.820 0.052 0.000 2.167 24 A HA 0.158 4.398 4.320 -0.133 0.000 0.214 24 A C 1.257 179.004 177.584 0.272 0.000 1.151 24 A CA -0.171 51.964 52.037 0.164 0.000 0.735 24 A CB -0.401 18.695 19.000 0.160 0.000 0.802 24 A HN 0.256 nan 8.150 nan 0.000 0.467 25 I N 1.173 121.813 120.570 0.117 0.000 2.416 25 I HA 0.067 4.157 4.170 -0.133 0.000 0.288 25 I C -0.160 175.972 176.117 0.024 0.000 1.051 25 I CA -0.579 60.757 61.300 0.061 0.000 1.375 25 I CB 0.779 38.703 38.000 -0.127 0.000 1.407 25 I HN 0.072 nan 8.210 nan 0.000 0.516 26 D N 9.521 129.924 120.400 0.006 0.000 2.382 26 D HA 0.070 4.630 4.640 -0.133 0.000 0.259 26 D C -1.639 174.622 176.300 -0.065 0.000 1.224 26 D CA -1.926 52.095 54.000 0.035 0.000 0.894 26 D CB 1.380 42.220 40.800 0.067 0.000 1.127 26 D HN 0.216 nan 8.370 nan 0.000 0.487 27 P HA -0.041 nan 4.420 nan 0.000 0.225 27 P C 0.572 177.634 177.300 -0.396 0.000 1.148 27 P CA 0.833 63.778 63.100 -0.258 0.000 0.779 27 P CB 0.012 31.509 31.700 -0.338 0.000 0.780 28 F N -2.274 117.638 119.950 -0.062 0.000 2.695 28 F HA 0.179 4.644 4.527 -0.104 0.000 0.303 28 F C 1.834 177.596 175.800 -0.063 0.000 1.091 28 F CA -0.236 57.732 58.000 -0.053 0.000 1.300 28 F CB -0.423 38.559 39.000 -0.030 0.000 1.071 28 F HN -0.183 nan 8.300 nan 0.000 0.578 29 L N -0.347 120.881 121.223 0.009 0.000 2.023 29 L HA 0.000 4.260 4.340 -0.133 0.000 0.205 29 L C 0.784 177.617 176.870 -0.061 0.000 1.073 29 L CA 1.412 56.218 54.840 -0.057 0.000 0.745 29 L CB -0.163 41.752 42.059 -0.239 0.000 0.900 29 L HN 0.053 nan 8.230 nan 0.000 0.435 30 c N -1.548 116.991 118.600 -0.101 0.000 2.486 30 c HA 0.482 4.972 4.570 -0.133 0.000 0.348 30 c C 1.962 176.018 174.090 -0.055 0.000 1.203 30 c CA -0.002 56.288 56.329 -0.065 0.000 1.911 30 c CB 1.356 43.815 42.510 -0.085 0.000 2.340 30 c HN 0.589 nan 8.230 nan 0.000 0.511 31 T N -1.987 112.569 114.554 0.002 0.000 3.035 31 T HA 0.052 4.322 4.350 -0.133 0.000 0.259 31 T C 0.130 174.715 174.700 -0.191 0.000 1.078 31 T CA 1.087 63.167 62.100 -0.032 0.000 1.132 31 T CB -0.225 68.708 68.868 0.109 0.000 0.900 31 T HN 0.795 nan 8.240 nan 0.000 0.480 32 H N -0.329 118.682 119.070 -0.098 0.000 2.782 32 H HA 0.700 5.181 4.556 -0.125 0.000 0.347 32 H C -1.392 173.884 175.328 -0.087 0.000 1.038 32 H CA -0.797 55.206 56.048 -0.075 0.000 1.255 32 H CB 2.022 31.737 29.762 -0.078 0.000 1.623 32 H HN 0.030 nan 8.280 nan 0.000 0.525 33 V N 4.730 124.662 119.914 0.030 0.000 2.459 33 V HA 0.378 4.418 4.120 -0.133 0.000 0.295 33 V C -0.031 176.082 176.094 0.031 0.000 1.029 33 V CA -0.601 61.691 62.300 -0.012 0.000 0.874 33 V CB 1.541 33.341 31.823 -0.039 0.000 0.985 33 V HN 0.649 nan 8.190 nan 0.000 0.438 34 I N 4.675 125.196 120.570 -0.082 0.000 2.362 34 I HA 0.358 4.448 4.170 -0.133 0.000 0.289 34 I C -0.912 175.218 176.117 0.022 0.000 0.994 34 I CA -0.673 60.572 61.300 -0.091 0.000 1.158 34 I CB 1.368 39.077 38.000 -0.485 0.000 1.315 34 I HN 0.591 nan 8.210 nan 0.000 0.451 35 Y N 6.380 126.708 120.300 0.046 0.000 2.316 35 Y HA 0.356 4.827 4.550 -0.131 0.000 0.331 35 Y C 0.313 176.187 175.900 -0.043 0.000 1.083 35 Y CA -0.170 57.987 58.100 0.094 0.000 1.206 35 Y CB 1.031 39.654 38.460 0.272 0.000 1.195 35 Y HN 0.596 nan 8.280 nan 0.000 0.497 36 T N 3.405 117.701 114.554 -0.430 0.000 2.861 36 T HA 0.649 4.919 4.350 -0.133 0.000 0.287 36 T C -1.086 173.279 174.700 -0.558 0.000 1.003 36 T CA -0.697 60.993 62.100 -0.683 0.000 0.977 36 T CB 1.178 69.168 68.868 -1.464 0.000 0.996 36 T HN 0.423 nan 8.240 nan 0.000 0.448 37 F N 0.634 120.587 119.950 0.006 0.000 2.593 37 F HA 0.753 5.203 4.527 -0.129 0.000 0.320 37 F C 0.535 176.424 175.800 0.148 0.000 1.060 37 F CA -1.237 56.777 58.000 0.022 0.000 0.940 37 F CB 1.938 40.808 39.000 -0.216 0.000 1.268 37 F HN 0.920 nan 8.300 nan 0.000 0.475 38 A N 1.636 124.703 122.820 0.413 0.000 2.286 38 A HA 0.494 4.734 4.320 -0.133 0.000 0.286 38 A C -0.461 177.355 177.584 0.387 0.000 1.097 38 A CA -0.432 51.835 52.037 0.384 0.000 0.821 38 A CB 0.554 19.675 19.000 0.203 0.000 1.076 38 A HN 0.720 nan 8.150 nan 0.000 0.490 39 N N -0.464 118.490 118.700 0.422 0.000 2.447 39 N HA 0.580 5.240 4.740 -0.133 0.000 0.271 39 N C -1.014 174.513 175.510 0.030 0.000 1.226 39 N CA -0.420 52.826 53.050 0.326 0.000 0.980 39 N CB 0.630 39.204 38.487 0.145 0.000 1.206 39 N HN 0.490 nan 8.380 nan 0.000 0.558 40 I N 0.462 121.084 120.570 0.087 0.000 2.447 40 I HA 0.268 4.358 4.170 -0.133 0.000 0.287 40 I C -0.549 175.574 176.117 0.009 0.000 1.023 40 I CA -0.571 60.710 61.300 -0.032 0.000 1.083 40 I CB 1.736 39.589 38.000 -0.246 0.000 1.245 40 I HN 0.275 nan 8.210 nan 0.000 0.434 41 S N 5.691 121.373 115.700 -0.030 0.000 2.571 41 S HA 0.394 4.784 4.470 -0.133 0.000 0.284 41 S C 0.024 174.605 174.600 -0.031 0.000 1.128 41 S CA -0.495 57.678 58.200 -0.046 0.000 0.970 41 S CB 0.820 63.993 63.200 -0.044 0.000 1.039 41 S HN 0.791 nan 8.310 nan 0.000 0.485 42 N N 3.337 122.012 118.700 -0.043 0.000 2.725 42 N HA -0.174 4.486 4.740 -0.133 0.000 0.249 42 N C -0.427 175.076 175.510 -0.012 0.000 1.103 42 N CA 0.857 53.892 53.050 -0.026 0.000 0.707 42 N CB -1.109 37.373 38.487 -0.008 0.000 1.043 42 N HN 0.833 nan 8.380 nan 0.000 0.553 43 N N -0.787 117.894 118.700 -0.031 0.000 2.741 43 N HA -0.177 4.483 4.740 -0.133 0.000 0.251 43 N C -0.693 174.879 175.510 0.102 0.000 1.112 43 N CA 1.601 54.645 53.050 -0.011 0.000 0.750 43 N CB -0.818 37.669 38.487 0.000 0.000 1.119 43 N HN 0.693 nan 8.380 nan 0.000 0.561 44 E N -0.051 120.202 120.200 0.088 0.000 2.288 44 E HA 0.417 4.687 4.350 -0.133 0.000 0.268 44 E C 0.155 176.807 176.600 0.087 0.000 0.885 44 E CA -0.917 55.563 56.400 0.134 0.000 0.767 44 E CB 2.298 32.033 29.700 0.059 0.000 1.220 44 E HN 0.165 nan 8.360 nan 0.000 0.427 45 I N 1.770 122.387 120.570 0.079 0.000 2.872 45 I HA -0.054 4.036 4.170 -0.133 0.000 0.291 45 I C -0.370 175.464 176.117 -0.471 0.000 1.216 45 I CA 1.091 62.305 61.300 -0.144 0.000 1.424 45 I CB 0.344 38.191 38.000 -0.256 0.000 1.351 45 I HN 0.535 nan 8.210 nan 0.000 0.592 46 D N 3.344 123.501 120.400 -0.406 0.000 2.639 46 D HA 0.288 4.848 4.640 -0.133 0.000 0.271 46 D C -0.904 175.435 176.300 0.066 0.000 1.254 46 D CA -0.157 53.703 54.000 -0.232 0.000 0.810 46 D CB 1.661 42.443 40.800 -0.029 0.000 1.351 46 D HN 0.611 nan 8.370 nan 0.000 0.427 47 T N -1.664 113.069 114.554 0.298 0.000 2.726 47 T HA 0.145 4.415 4.350 -0.133 0.000 0.294 47 T C 0.440 175.336 174.700 0.327 0.000 1.013 47 T CA -0.216 62.098 62.100 0.356 0.000 0.996 47 T CB 1.135 70.130 68.868 0.212 0.000 1.016 47 T HN 0.538 nan 8.240 nan 0.000 0.529 48 W N -0.131 121.275 121.300 0.176 0.000 4.332 48 W HA 0.254 4.833 4.660 -0.135 0.000 0.205 48 W C -0.022 176.609 176.519 0.186 0.000 0.907 48 W CA 0.034 57.489 57.345 0.183 0.000 2.184 48 W CB 0.059 29.659 29.460 0.234 0.000 0.933 48 W HN 0.561 nan 8.180 nan 0.000 0.867 49 E N 2.107 122.656 120.200 0.582 0.000 2.390 49 E HA -0.038 4.232 4.350 -0.133 0.000 0.261 49 E C 1.432 178.173 176.600 0.234 0.000 1.076 49 E CA 0.090 56.753 56.400 0.439 0.000 0.905 49 E CB 0.006 29.903 29.700 0.329 0.000 0.984 49 E HN 0.363 nan 8.360 nan 0.000 0.427 50 W N 3.832 125.264 121.300 0.220 0.000 2.364 50 W HA -0.177 4.410 4.660 -0.122 0.000 0.281 50 W C 0.499 177.083 176.519 0.108 0.000 1.219 50 W CA 1.241 58.672 57.345 0.143 0.000 1.220 50 W CB -0.571 28.976 29.460 0.143 0.000 1.127 50 W HN 0.381 nan 8.180 nan 0.000 0.556 51 N N 0.381 118.505 118.700 -0.959 0.000 2.275 51 N HA -0.032 4.628 4.740 -0.133 0.000 0.236 51 N C 0.485 175.671 175.510 -0.540 0.000 1.154 51 N CA 0.082 52.526 53.050 -1.008 0.000 0.866 51 N CB -0.724 36.740 38.487 -1.705 0.000 1.093 51 N HN -0.133 nan 8.380 nan 0.000 0.515 52 D N 0.746 120.901 120.400 -0.409 0.000 2.149 52 D HA -0.098 4.462 4.640 -0.133 0.000 0.198 52 D C 1.770 177.477 176.300 -0.988 0.000 0.990 52 D CA 0.819 54.457 54.000 -0.604 0.000 0.839 52 D CB 0.188 40.646 40.800 -0.570 0.000 0.948 52 D HN 0.102 nan 8.370 nan 0.000 0.460 53 V N 0.626 120.140 119.914 -0.667 0.000 2.407 53 V HA -0.238 3.802 4.120 -0.133 0.000 0.248 53 V C 2.494 178.418 176.094 -0.283 0.000 1.055 53 V CA 1.843 63.853 62.300 -0.483 0.000 1.049 53 V CB -0.745 30.980 31.823 -0.163 0.000 0.662 53 V HN 0.220 nan 8.190 nan 0.000 0.455 54 T N 0.221 114.621 114.554 -0.256 0.000 2.737 54 T HA -0.119 4.151 4.350 -0.133 0.000 0.265 54 T C 1.843 176.464 174.700 -0.132 0.000 1.038 54 T CA 1.399 63.401 62.100 -0.164 0.000 1.144 54 T CB -0.271 68.496 68.868 -0.168 0.000 0.866 54 T HN 0.186 nan 8.240 nan 0.000 0.434 55 L N 0.154 121.281 121.223 -0.159 0.000 2.093 55 L HA 0.006 4.266 4.340 -0.133 0.000 0.208 55 L C 2.172 179.025 176.870 -0.028 0.000 1.085 55 L CA 1.412 56.238 54.840 -0.023 0.000 0.755 55 L CB -1.046 41.087 42.059 0.124 0.000 0.904 55 L HN 0.283 nan 8.230 nan 0.000 0.435 56 Y N -0.262 119.861 120.300 -0.294 0.000 2.165 56 Y HA -0.287 4.178 4.550 -0.142 0.000 0.286 56 Y C 2.573 178.275 175.900 -0.329 0.000 1.155 56 Y CA 1.225 59.079 58.100 -0.410 0.000 1.164 56 Y CB -1.046 37.179 38.460 -0.391 0.000 0.978 56 Y HN 0.358 nan 8.280 nan 0.000 0.513 57 D N -0.948 119.419 120.400 -0.055 0.000 2.117 57 D HA -0.131 4.429 4.640 -0.133 0.000 0.198 57 D C 1.916 178.156 176.300 -0.100 0.000 0.982 57 D CA 1.861 55.809 54.000 -0.087 0.000 0.828 57 D CB 0.025 40.789 40.800 -0.059 0.000 0.967 57 D HN 0.191 nan 8.370 nan 0.000 0.464 58 T N 0.278 114.785 114.554 -0.079 0.000 2.746 58 T HA -0.144 4.126 4.350 -0.133 0.000 0.267 58 T C 1.782 176.417 174.700 -0.107 0.000 1.039 58 T CA 1.077 63.131 62.100 -0.077 0.000 1.142 58 T CB -0.388 68.454 68.868 -0.043 0.000 0.866 58 T HN 0.125 nan 8.240 nan 0.000 0.444 59 L N 2.094 123.247 121.223 -0.117 0.000 2.017 59 L HA -0.039 4.221 4.340 -0.133 0.000 0.208 59 L C 2.179 178.941 176.870 -0.181 0.000 1.073 59 L CA 1.773 56.527 54.840 -0.143 0.000 0.745 59 L CB -0.892 41.120 42.059 -0.080 0.000 0.894 59 L HN 0.252 nan 8.230 nan 0.000 0.432 60 N N -1.340 117.221 118.700 -0.232 0.000 2.137 60 N HA -0.230 4.430 4.740 -0.133 0.000 0.190 60 N C 1.476 176.879 175.510 -0.180 0.000 1.017 60 N CA 1.935 54.834 53.050 -0.250 0.000 0.859 60 N CB -0.014 38.309 38.487 -0.275 0.000 1.002 60 N HN 0.462 nan 8.380 nan 0.000 0.428 61 T N 1.598 116.065 114.554 -0.146 0.000 2.929 61 T HA 0.001 4.271 4.350 -0.133 0.000 0.271 61 T C 1.858 176.488 174.700 -0.116 0.000 1.085 61 T CA 0.292 62.323 62.100 -0.115 0.000 1.125 61 T CB -0.022 68.791 68.868 -0.092 0.000 0.874 61 T HN 0.246 nan 8.240 nan 0.000 0.494 62 L N 0.449 121.591 121.223 -0.136 0.000 2.187 62 L HA -0.097 4.163 4.340 -0.133 0.000 0.213 62 L C 2.382 179.143 176.870 -0.181 0.000 1.100 62 L CA 1.257 56.007 54.840 -0.150 0.000 0.765 62 L CB -0.458 41.500 42.059 -0.167 0.000 0.904 62 L HN 0.236 nan 8.230 nan 0.000 0.437 63 K N -0.279 120.017 120.400 -0.174 0.000 2.439 63 K HA -0.068 4.172 4.320 -0.133 0.000 0.197 63 K C 1.624 178.141 176.600 -0.138 0.000 1.041 63 K CA 0.397 56.579 56.287 -0.176 0.000 0.970 63 K CB -0.071 32.332 32.500 -0.161 0.000 0.773 63 K HN 0.298 nan 8.250 nan 0.000 0.479 64 N N 1.167 119.800 118.700 -0.111 0.000 2.188 64 N HA -0.113 4.547 4.740 -0.133 0.000 0.184 64 N C 1.505 176.981 175.510 -0.056 0.000 1.018 64 N CA 1.198 54.203 53.050 -0.074 0.000 0.858 64 N CB 0.024 38.475 38.487 -0.059 0.000 0.989 64 N HN 0.223 nan 8.380 nan 0.000 0.426 65 R N -0.315 120.140 120.500 -0.074 0.000 2.100 65 R HA 0.098 4.358 4.340 -0.133 0.000 0.220 65 R C 0.145 176.385 176.300 -0.101 0.000 1.091 65 R CA 0.516 56.604 56.100 -0.020 0.000 0.986 65 R CB 0.001 30.308 30.300 0.011 0.000 0.888 65 R HN 0.046 nan 8.270 nan 0.000 0.444 66 N N 0.634 119.122 118.700 -0.353 0.000 2.746 66 N HA 0.176 4.836 4.740 -0.133 0.000 0.250 66 N C -2.351 172.988 175.510 -0.286 0.000 1.146 66 N CA -2.388 50.335 53.050 -0.544 0.000 0.828 66 N CB 1.460 39.260 38.487 -1.145 0.000 1.158 66 N HN -0.221 nan 8.380 nan 0.000 0.519 67 P HA -0.097 nan 4.420 nan 0.000 0.223 67 P C 0.856 178.085 177.300 -0.119 0.000 1.144 67 P CA 1.008 64.040 63.100 -0.113 0.000 0.783 67 P CB 0.442 32.105 31.700 -0.061 0.000 0.771 68 K N -0.910 119.414 120.400 -0.126 0.000 2.365 68 K HA 0.025 4.265 4.320 -0.133 0.000 0.197 68 K C 0.629 177.124 176.600 -0.175 0.000 1.042 68 K CA -0.107 56.109 56.287 -0.117 0.000 0.987 68 K CB -0.583 31.874 32.500 -0.072 0.000 0.779 68 K HN -0.021 nan 8.250 nan 0.000 0.484 69 L N 2.087 123.176 121.223 -0.223 0.000 2.490 69 L HA 0.059 4.319 4.340 -0.133 0.000 0.274 69 L C -0.782 175.951 176.870 -0.228 0.000 1.201 69 L CA 0.712 55.403 54.840 -0.249 0.000 0.869 69 L CB 0.431 42.330 42.059 -0.267 0.000 1.123 69 L HN -0.045 nan 8.230 nan 0.000 0.484 70 K N 3.301 123.527 120.400 -0.290 0.000 2.164 70 K HA 0.546 4.786 4.320 -0.133 0.000 0.258 70 K C -0.414 176.135 176.600 -0.084 0.000 0.951 70 K CA -0.427 55.733 56.287 -0.212 0.000 0.844 70 K CB 1.632 33.935 32.500 -0.327 0.000 1.099 70 K HN 0.785 nan 8.250 nan 0.000 0.435 71 T N -0.296 114.267 114.554 0.014 0.000 2.887 71 T HA 0.763 5.033 4.350 -0.133 0.000 0.288 71 T C -0.273 174.600 174.700 0.288 0.000 1.021 71 T CA -0.866 61.314 62.100 0.133 0.000 1.000 71 T CB 1.112 70.024 68.868 0.073 0.000 1.034 71 T HN 0.193 nan 8.240 nan 0.000 0.467 72 L N 1.409 122.815 121.223 0.305 0.000 2.350 72 L HA 0.738 4.998 4.340 -0.133 0.000 0.260 72 L C -1.055 175.782 176.870 -0.056 0.000 1.015 72 L CA -1.049 53.902 54.840 0.184 0.000 0.821 72 L CB 1.978 44.130 42.059 0.155 0.000 1.370 72 L HN 0.696 nan 8.230 nan 0.000 0.416 73 L N 0.525 121.494 121.223 -0.423 0.000 2.313 73 L HA 0.673 4.933 4.340 -0.133 0.000 0.283 73 L C -0.231 176.585 176.870 -0.090 0.000 1.013 73 L CA 0.175 54.663 54.840 -0.586 0.000 0.816 73 L CB 1.668 43.013 42.059 -1.191 0.000 1.236 73 L HN 0.561 nan 8.230 nan 0.000 0.419 74 S N 3.812 119.577 115.700 0.107 0.000 2.480 74 S HA 0.606 4.996 4.470 -0.133 0.000 0.286 74 S C -0.815 174.023 174.600 0.397 0.000 1.180 74 S CA -0.486 57.907 58.200 0.322 0.000 1.075 74 S CB 1.043 64.550 63.200 0.512 0.000 0.996 74 S HN 0.623 nan 8.310 nan 0.000 0.487 75 V N 6.030 126.144 119.914 0.332 0.000 2.483 75 V HA 0.838 4.878 4.120 -0.133 0.000 0.295 75 V C 0.794 176.948 176.094 0.100 0.000 1.035 75 V CA 1.205 63.615 62.300 0.183 0.000 0.896 75 V CB 0.590 32.500 31.823 0.145 0.000 0.986 75 V HN 1.308 nan 8.190 nan 0.000 0.447 76 G N 4.314 112.934 108.800 -0.300 0.000 2.637 76 G HA2 0.456 4.336 3.960 -0.133 0.000 0.211 76 G HA3 0.456 4.336 3.960 -0.133 0.000 0.211 76 G C 0.820 175.205 174.900 -0.859 0.000 1.213 76 G CA 0.185 45.028 45.100 -0.429 0.000 1.207 76 G HN 2.617 nan 8.290 nan 0.000 0.559 77 G N -1.708 106.421 108.800 -1.118 0.000 2.728 77 G HA2 0.187 4.067 3.960 -0.133 0.000 0.294 77 G HA3 0.187 4.067 3.960 -0.133 0.000 0.294 77 G C 0.466 174.995 174.900 -0.618 0.000 1.342 77 G CA 0.958 45.080 45.100 -1.630 0.000 0.866 77 G HN 2.317 nan 8.290 nan 0.000 0.534 78 W N -0.679 120.402 121.300 -0.364 0.000 2.576 78 W HA 0.192 4.773 4.660 -0.132 0.000 0.270 78 W C 1.798 178.267 176.519 -0.084 0.000 1.255 78 W CA 1.095 58.337 57.345 -0.171 0.000 1.314 78 W CB -0.387 28.987 29.460 -0.143 0.000 1.101 78 W HN 0.441 nan 8.180 nan 0.000 0.595 79 N N 1.177 119.610 118.700 -0.445 0.000 2.084 79 N HA -0.163 4.497 4.740 -0.133 0.000 0.190 79 N C 0.005 175.611 175.510 0.160 0.000 1.030 79 N CA 0.751 53.756 53.050 -0.075 0.000 0.849 79 N CB -0.905 37.508 38.487 -0.122 0.000 1.012 79 N HN 0.130 nan 8.380 nan 0.000 0.423 80 F N 1.736 121.709 119.950 0.039 0.000 2.557 80 F HA 0.228 4.677 4.527 -0.131 0.000 0.384 80 F C 1.222 177.007 175.800 -0.026 0.000 1.057 80 F CA -0.658 57.376 58.000 0.057 0.000 1.169 80 F CB 0.189 39.184 39.000 -0.009 0.000 1.070 80 F HN -0.078 nan 8.300 nan 0.000 0.554 81 G N 7.299 115.951 108.800 -0.247 0.000 2.432 81 G HA2 0.243 4.123 3.960 -0.133 0.000 0.257 81 G HA3 0.243 4.123 3.960 -0.133 0.000 0.257 81 G C -1.824 173.064 174.900 -0.021 0.000 1.238 81 G CA -1.131 43.913 45.100 -0.094 0.000 0.838 81 G HN 0.543 nan 8.290 nan 0.000 0.547 82 P HA -0.114 nan 4.420 nan 0.000 0.219 82 P C 1.037 178.426 177.300 0.148 0.000 1.146 82 P CA 1.016 64.271 63.100 0.259 0.000 0.808 82 P CB 0.434 32.364 31.700 0.382 0.000 0.779 83 E N 0.282 120.511 120.200 0.047 0.000 2.118 83 E HA -0.163 4.107 4.350 -0.133 0.000 0.195 83 E C 2.224 178.749 176.600 -0.125 0.000 0.992 83 E CA 1.176 57.570 56.400 -0.010 0.000 0.804 83 E CB -0.659 29.017 29.700 -0.039 0.000 0.741 83 E HN 0.302 nan 8.360 nan 0.000 0.458 84 R N -0.440 119.899 120.500 -0.269 0.000 2.081 84 R HA -0.106 4.154 4.340 -0.133 0.000 0.235 84 R C 2.112 178.205 176.300 -0.345 0.000 1.131 84 R CA 1.270 57.114 56.100 -0.427 0.000 0.960 84 R CB -0.464 29.266 30.300 -0.949 0.000 0.856 84 R HN 0.146 nan 8.270 nan 0.000 0.436 85 F N 1.270 120.985 119.950 -0.392 0.000 2.126 85 F HA -0.222 4.224 4.527 -0.135 0.000 0.299 85 F C 2.586 177.874 175.800 -0.855 0.000 1.096 85 F CA 1.611 59.102 58.000 -0.849 0.000 1.255 85 F CB -0.368 37.545 39.000 -1.812 0.000 0.997 85 F HN -0.058 nan 8.300 nan 0.000 0.479 86 S N -0.334 115.212 115.700 -0.257 0.000 2.359 86 S HA -0.271 4.119 4.470 -0.133 0.000 0.224 86 S C 2.035 176.603 174.600 -0.053 0.000 1.035 86 S CA 1.549 59.779 58.200 0.049 0.000 1.018 86 S CB -0.448 62.885 63.200 0.221 0.000 0.876 86 S HN 0.342 nan 8.310 nan 0.000 0.448 87 K N 0.997 121.331 120.400 -0.110 0.000 2.032 87 K HA -0.074 4.166 4.320 -0.133 0.000 0.209 87 K C 2.017 178.531 176.600 -0.144 0.000 1.048 87 K CA 1.345 57.560 56.287 -0.120 0.000 0.927 87 K CB -0.280 32.139 32.500 -0.134 0.000 0.712 87 K HN 0.302 nan 8.250 nan 0.000 0.441 88 I N 0.804 121.257 120.570 -0.195 0.000 2.202 88 I HA -0.226 3.864 4.170 -0.133 0.000 0.242 88 I C 2.411 178.460 176.117 -0.113 0.000 1.091 88 I CA 1.310 62.499 61.300 -0.186 0.000 1.368 88 I CB -0.253 37.548 38.000 -0.333 0.000 1.058 88 I HN 0.235 nan 8.210 nan 0.000 0.410 89 A N 0.234 122.994 122.820 -0.099 0.000 2.066 89 A HA -0.145 4.095 4.320 -0.133 0.000 0.218 89 A C 2.374 179.902 177.584 -0.093 0.000 1.157 89 A CA 1.656 53.707 52.037 0.023 0.000 0.670 89 A CB -0.653 18.469 19.000 0.204 0.000 0.804 89 A HN 0.515 nan 8.150 nan 0.000 0.453 90 S N -0.807 114.727 115.700 -0.276 0.000 2.527 90 S HA 0.119 4.509 4.470 -0.133 0.000 0.222 90 S C 0.626 174.969 174.600 -0.427 0.000 0.985 90 S CA 0.124 57.870 58.200 -0.756 0.000 0.921 90 S CB -0.050 62.835 63.200 -0.526 0.000 0.772 90 S HN 0.486 nan 8.310 nan 0.000 0.529 91 K N 0.808 121.093 120.400 -0.191 0.000 2.292 91 K HA 0.403 4.643 4.320 -0.133 0.000 0.257 91 K C 0.264 176.840 176.600 -0.039 0.000 0.940 91 K CA -0.344 55.887 56.287 -0.094 0.000 0.811 91 K CB 1.552 34.010 32.500 -0.070 0.000 1.120 91 K HN -0.103 nan 8.250 nan 0.000 0.428 92 T N 1.280 115.828 114.554 -0.010 0.000 2.699 92 T HA -0.236 4.034 4.350 -0.133 0.000 0.268 92 T C 1.726 176.434 174.700 0.014 0.000 1.036 92 T CA 1.613 63.721 62.100 0.013 0.000 1.147 92 T CB 0.002 68.881 68.868 0.019 0.000 0.862 92 T HN 0.603 nan 8.240 nan 0.000 0.446 93 Q N 0.684 120.487 119.800 0.005 0.000 2.049 93 Q HA -0.111 4.149 4.340 -0.133 0.000 0.198 93 Q C 2.485 178.494 176.000 0.014 0.000 0.971 93 Q CA 1.740 57.548 55.803 0.008 0.000 0.833 93 Q CB -0.089 28.649 28.738 0.001 0.000 0.896 93 Q HN 0.653 nan 8.270 nan 0.000 0.434 94 S N -0.178 115.524 115.700 0.003 0.000 2.406 94 S HA -0.135 4.255 4.470 -0.133 0.000 0.228 94 S C 1.908 176.539 174.600 0.052 0.000 1.020 94 S CA 0.840 59.044 58.200 0.007 0.000 0.965 94 S CB -0.295 62.883 63.200 -0.036 0.000 0.798 94 S HN 0.335 nan 8.310 nan 0.000 0.488 95 R N 1.282 121.813 120.500 0.052 0.000 2.073 95 R HA -0.003 4.257 4.340 -0.133 0.000 0.234 95 R C 2.624 178.995 176.300 0.118 0.000 1.134 95 R CA 1.417 57.582 56.100 0.110 0.000 0.952 95 R CB -0.209 30.140 30.300 0.081 0.000 0.850 95 R HN 0.359 nan 8.270 nan 0.000 0.433 96 R N 0.020 120.560 120.500 0.065 0.000 2.073 96 R HA -0.059 4.201 4.340 -0.133 0.000 0.234 96 R C 1.897 178.227 176.300 0.049 0.000 1.134 96 R CA 2.428 58.554 56.100 0.043 0.000 0.952 96 R CB -0.939 29.378 30.300 0.027 0.000 0.850 96 R HN 0.176 nan 8.270 nan 0.000 0.433 97 T N 0.843 115.435 114.554 0.064 0.000 2.684 97 T HA -0.159 4.111 4.350 -0.133 0.000 0.267 97 T C 1.373 176.135 174.700 0.103 0.000 1.036 97 T CA 1.619 63.760 62.100 0.068 0.000 1.148 97 T CB -0.490 68.415 68.868 0.061 0.000 0.863 97 T HN 0.273 nan 8.240 nan 0.000 0.436 98 F N 1.550 121.487 119.950 -0.021 0.000 2.113 98 F HA 0.025 4.472 4.527 -0.133 0.000 0.297 98 F C 1.991 177.791 175.800 0.001 0.000 1.103 98 F CA 0.650 58.633 58.000 -0.029 0.000 1.248 98 F CB -0.675 38.295 39.000 -0.051 0.000 0.999 98 F HN 0.092 nan 8.300 nan 0.000 0.475 99 I N 0.390 120.848 120.570 -0.187 0.000 2.208 99 I HA -0.338 3.752 4.170 -0.133 0.000 0.245 99 I C 2.547 178.575 176.117 -0.149 0.000 1.097 99 I CA 1.748 62.890 61.300 -0.264 0.000 1.363 99 I CB -0.551 37.382 38.000 -0.112 0.000 1.051 99 I HN 0.116 nan 8.210 nan 0.000 0.413 100 K N 0.707 121.070 120.400 -0.061 0.000 2.209 100 K HA -0.179 4.061 4.320 -0.133 0.000 0.204 100 K C 2.209 178.802 176.600 -0.011 0.000 1.048 100 K CA 1.660 57.939 56.287 -0.013 0.000 0.940 100 K CB -0.019 32.487 32.500 0.009 0.000 0.729 100 K HN 0.396 nan 8.250 nan 0.000 0.451 101 S N -0.713 114.960 115.700 -0.045 0.000 2.489 101 S HA -0.039 4.351 4.470 -0.133 0.000 0.228 101 S C 1.847 176.443 174.600 -0.007 0.000 0.995 101 S CA 0.632 58.827 58.200 -0.008 0.000 0.934 101 S CB 0.006 63.206 63.200 -0.000 0.000 0.771 101 S HN 0.063 nan 8.310 nan 0.000 0.522 102 V N 3.096 122.956 119.914 -0.089 0.000 2.255 102 V HA -0.001 4.039 4.120 -0.133 0.000 0.243 102 V C -0.366 175.777 176.094 0.082 0.000 1.038 102 V CA 1.664 63.944 62.300 -0.032 0.000 1.008 102 V CB -1.537 30.221 31.823 -0.109 0.000 0.645 102 V HN 0.363 nan 8.190 nan 0.000 0.449 103 P HA -0.094 nan 4.420 nan 0.000 0.215 103 P C -1.410 175.902 177.300 0.019 0.000 1.157 103 P CA 1.930 65.019 63.100 -0.017 0.000 0.868 103 P CB -1.259 30.436 31.700 -0.008 0.000 0.788 104 P HA -0.157 nan 4.420 nan 0.000 0.217 104 P C 1.490 178.839 177.300 0.081 0.000 1.150 104 P CA 1.069 64.198 63.100 0.048 0.000 0.832 104 P CB -0.497 31.239 31.700 0.060 0.000 0.787 105 F N 0.112 120.072 119.950 0.018 0.000 2.146 105 F HA -0.108 4.345 4.527 -0.124 0.000 0.298 105 F C 2.022 177.892 175.800 0.117 0.000 1.096 105 F CA 1.325 59.378 58.000 0.089 0.000 1.275 105 F CB -0.714 38.366 39.000 0.133 0.000 1.008 105 F HN -0.279 nan 8.300 nan 0.000 0.480 106 L N -0.218 121.154 121.223 0.249 0.000 2.046 106 L HA -0.208 4.052 4.340 -0.133 0.000 0.208 106 L C 2.661 179.561 176.870 0.050 0.000 1.077 106 L CA 0.930 55.878 54.840 0.180 0.000 0.747 106 L CB -0.707 41.398 42.059 0.077 0.000 0.896 106 L HN 0.025 nan 8.230 nan 0.000 0.432 107 R N -0.297 120.183 120.500 -0.032 0.000 2.081 107 R HA -0.093 4.167 4.340 -0.133 0.000 0.235 107 R C 2.258 178.465 176.300 -0.156 0.000 1.131 107 R CA 1.604 57.652 56.100 -0.086 0.000 0.960 107 R CB -1.432 28.820 30.300 -0.080 0.000 0.856 107 R HN 0.310 nan 8.270 nan 0.000 0.436 108 T N 0.805 115.215 114.554 -0.240 0.000 2.720 108 T HA -0.125 4.145 4.350 -0.133 0.000 0.268 108 T C 1.262 175.652 174.700 -0.516 0.000 1.037 108 T CA 1.348 63.194 62.100 -0.424 0.000 1.144 108 T CB -0.185 68.304 68.868 -0.632 0.000 0.864 108 T HN 0.349 nan 8.240 nan 0.000 0.444 109 H N -0.526 118.416 119.070 -0.214 0.000 2.551 109 H HA 0.357 4.827 4.556 -0.143 0.000 0.271 109 H C 1.817 176.911 175.328 -0.390 0.000 0.984 109 H CA 0.476 56.378 56.048 -0.243 0.000 1.164 109 H CB 0.125 29.754 29.762 -0.222 0.000 1.437 109 H HN 0.518 nan 8.280 nan 0.000 0.550 110 G N 0.896 109.564 108.800 -0.219 0.000 2.136 110 G HA2 -0.266 3.614 3.960 -0.133 0.000 0.242 110 G HA3 -0.266 3.614 3.960 -0.133 0.000 0.242 110 G C -0.181 174.518 174.900 -0.336 0.000 0.989 110 G CA -0.229 44.708 45.100 -0.273 0.000 0.682 110 G HN 0.181 nan 8.290 nan 0.000 0.522 111 F N 0.798 120.666 119.950 -0.136 0.000 2.389 111 F HA 0.410 4.892 4.527 -0.075 0.000 0.337 111 F C 1.365 177.101 175.800 -0.107 0.000 1.112 111 F CA -0.425 57.501 58.000 -0.123 0.000 1.192 111 F CB 0.840 39.764 39.000 -0.127 0.000 1.185 111 F HN -0.021 nan 8.300 nan 0.000 0.552 112 D N 1.102 121.580 120.400 0.130 0.000 2.339 112 D HA 0.227 4.787 4.640 -0.133 0.000 0.217 112 D C 0.813 177.133 176.300 0.033 0.000 1.050 112 D CA 0.510 54.536 54.000 0.043 0.000 0.856 112 D CB 0.596 41.416 40.800 0.033 0.000 0.922 112 D HN 0.659 nan 8.370 nan 0.000 0.518 113 G N 0.284 109.124 108.800 0.066 0.000 2.441 113 G HA2 0.398 4.278 3.960 -0.133 0.000 0.294 113 G HA3 0.398 4.278 3.960 -0.133 0.000 0.294 113 G C -2.278 172.650 174.900 0.046 0.000 1.393 113 G CA -0.778 44.335 45.100 0.021 0.000 0.796 113 G HN 0.050 nan 8.290 nan 0.000 0.494 114 L N 0.340 121.649 121.223 0.143 0.000 2.346 114 L HA 0.813 5.073 4.340 -0.133 0.000 0.276 114 L C -1.136 175.820 176.870 0.143 0.000 1.006 114 L CA -0.608 54.327 54.840 0.159 0.000 0.817 114 L CB 2.123 44.372 42.059 0.315 0.000 1.272 114 L HN 0.635 nan 8.230 nan 0.000 0.421 115 D N 3.507 123.989 120.400 0.137 0.000 2.278 115 D HA 0.436 4.996 4.640 -0.133 0.000 0.245 115 D C -1.255 175.185 176.300 0.233 0.000 1.052 115 D CA -0.171 53.925 54.000 0.160 0.000 0.834 115 D CB 1.176 42.105 40.800 0.216 0.000 1.194 115 D HN 0.529 nan 8.370 nan 0.000 0.481 116 L N 3.053 124.399 121.223 0.206 0.000 2.257 116 L HA 0.610 4.870 4.340 -0.133 0.000 0.290 116 L C 0.062 177.055 176.870 0.204 0.000 1.044 116 L CA -0.765 54.208 54.840 0.221 0.000 0.810 116 L CB 1.524 43.685 42.059 0.170 0.000 1.193 116 L HN 0.571 nan 8.230 nan 0.000 0.425 117 A N 4.156 127.100 122.820 0.206 0.000 3.150 117 A HA 0.191 4.431 4.320 -0.133 0.000 0.328 117 A C -0.951 176.614 177.584 -0.031 0.000 1.104 117 A CA -0.437 51.686 52.037 0.144 0.000 0.937 117 A CB -0.059 19.115 19.000 0.291 0.000 1.073 117 A HN 0.700 nan 8.150 nan 0.000 0.497 118 W N 3.114 124.145 121.300 -0.449 0.000 2.388 118 W HA 0.528 5.108 4.660 -0.134 0.000 0.308 118 W C -1.355 174.893 176.519 -0.451 0.000 1.263 118 W CA -0.962 55.975 57.345 -0.681 0.000 1.286 118 W CB 0.404 29.220 29.460 -1.074 0.000 1.294 118 W HN 0.360 nan 8.180 nan 0.000 0.493 119 L N 9.238 130.418 121.223 -0.072 0.000 2.408 119 L HA 0.322 4.582 4.340 -0.133 0.000 0.257 119 L C -1.225 175.494 176.870 -0.252 0.000 1.053 119 L CA -0.609 53.751 54.840 -0.799 0.000 0.922 119 L CB -0.122 41.465 42.059 -0.787 0.000 1.261 119 L HN 0.258 nan 8.230 nan 0.000 0.458 120 Y N 1.469 121.871 120.300 0.169 0.000 2.562 120 Y HA 0.491 4.961 4.550 -0.133 0.000 0.345 120 Y C -2.284 173.406 175.900 -0.350 0.000 1.045 120 Y CA -2.437 55.619 58.100 -0.074 0.000 1.028 120 Y CB 1.968 40.402 38.460 -0.045 0.000 1.297 120 Y HN 0.268 nan 8.280 nan 0.000 0.463 121 P HA 0.154 nan 4.420 nan 0.000 0.271 121 P C -0.062 176.970 177.300 -0.446 0.000 1.216 121 P CA 0.169 62.637 63.100 -1.054 0.000 0.771 121 P CB 1.084 31.810 31.700 -1.625 0.000 0.864 122 G N 2.190 110.860 108.800 -0.217 0.000 2.557 122 G HA2 0.192 4.072 3.960 -0.133 0.000 0.302 122 G HA3 0.192 4.072 3.960 -0.133 0.000 0.302 122 G C 0.971 175.798 174.900 -0.122 0.000 1.311 122 G CA -0.670 44.368 45.100 -0.102 0.000 1.030 122 G HN 0.493 nan 8.290 nan 0.000 0.509 123 R N -0.575 119.886 120.500 -0.065 0.000 2.103 123 R HA -0.089 4.171 4.340 -0.133 0.000 0.242 123 R C 2.413 178.683 176.300 -0.050 0.000 1.142 123 R CA 1.516 57.581 56.100 -0.058 0.000 0.960 123 R CB -0.196 30.086 30.300 -0.030 0.000 0.858 123 R HN 0.524 nan 8.270 nan 0.000 0.439 124 R N -0.133 120.362 120.500 -0.009 0.000 2.235 124 R HA -0.050 4.210 4.340 -0.133 0.000 0.213 124 R C 0.907 177.246 176.300 0.064 0.000 1.059 124 R CA 1.061 57.180 56.100 0.031 0.000 0.997 124 R CB 0.090 30.435 30.300 0.076 0.000 0.884 124 R HN 0.372 nan 8.270 nan 0.000 0.462 125 D N 0.168 120.581 120.400 0.022 0.000 2.367 125 D HA -0.049 4.511 4.640 -0.133 0.000 0.207 125 D C 1.464 177.683 176.300 -0.135 0.000 1.034 125 D CA 0.339 54.371 54.000 0.053 0.000 0.861 125 D CB 0.203 40.964 40.800 -0.065 0.000 0.943 125 D HN 0.136 nan 8.370 nan 0.000 0.515 126 K N 1.847 122.126 120.400 -0.203 0.000 2.020 126 K HA -0.210 4.030 4.320 -0.133 0.000 0.212 126 K C 2.163 178.665 176.600 -0.165 0.000 1.050 126 K CA 1.396 57.551 56.287 -0.219 0.000 0.929 126 K CB 0.103 32.508 32.500 -0.158 0.000 0.714 126 K HN 0.104 nan 8.250 nan 0.000 0.443 127 R N -0.950 119.427 120.500 -0.204 0.000 2.148 127 R HA -0.099 4.161 4.340 -0.133 0.000 0.223 127 R C 1.811 178.031 176.300 -0.134 0.000 1.088 127 R CA 1.321 57.304 56.100 -0.194 0.000 0.985 127 R CB -0.528 29.619 30.300 -0.256 0.000 0.880 127 R HN 0.346 nan 8.270 nan 0.000 0.451 128 H N 0.766 119.863 119.070 0.045 0.000 2.395 128 H HA -0.025 4.451 4.556 -0.134 0.000 0.299 128 H C 2.023 177.444 175.328 0.155 0.000 1.070 128 H CA 1.183 57.300 56.048 0.113 0.000 1.356 128 H CB -0.088 29.782 29.762 0.179 0.000 1.401 128 H HN 0.182 nan 8.280 nan 0.000 0.524 129 L N 0.806 122.142 121.223 0.189 0.000 2.046 129 L HA -0.119 4.141 4.340 -0.133 0.000 0.208 129 L C 2.147 179.073 176.870 0.094 0.000 1.077 129 L CA 1.706 56.625 54.840 0.133 0.000 0.747 129 L CB -0.867 41.071 42.059 -0.202 0.000 0.896 129 L HN 0.071 nan 8.230 nan 0.000 0.432 130 T N -0.759 113.821 114.554 0.043 0.000 2.684 130 T HA -0.197 4.073 4.350 -0.133 0.000 0.267 130 T C 1.767 176.491 174.700 0.041 0.000 1.036 130 T CA 2.187 64.315 62.100 0.047 0.000 1.148 130 T CB -0.695 68.190 68.868 0.028 0.000 0.863 130 T HN 0.706 nan 8.240 nan 0.000 0.436 131 T N 1.377 115.968 114.554 0.062 0.000 2.821 131 T HA -0.040 4.230 4.350 -0.133 0.000 0.267 131 T C 1.951 176.677 174.700 0.043 0.000 1.046 131 T CA 0.947 63.075 62.100 0.048 0.000 1.139 131 T CB -0.672 68.251 68.868 0.092 0.000 0.871 131 T HN 0.184 nan 8.240 nan 0.000 0.454 132 L N 1.430 122.721 121.223 0.113 0.000 2.012 132 L HA 0.012 4.272 4.340 -0.133 0.000 0.210 132 L C 2.579 179.470 176.870 0.036 0.000 1.073 132 L CA 1.447 56.362 54.840 0.124 0.000 0.748 132 L CB -0.860 41.347 42.059 0.247 0.000 0.891 132 L HN 0.174 nan 8.230 nan 0.000 0.431 133 V N -0.026 119.904 119.914 0.028 0.000 2.307 133 V HA -0.291 3.749 4.120 -0.133 0.000 0.245 133 V C 2.666 178.655 176.094 -0.175 0.000 1.045 133 V CA 2.129 64.411 62.300 -0.030 0.000 1.024 133 V CB -0.695 31.155 31.823 0.046 0.000 0.651 133 V HN 0.560 nan 8.190 nan 0.000 0.449 134 K N 0.141 120.375 120.400 -0.276 0.000 2.026 134 K HA -0.226 4.013 4.320 -0.133 0.000 0.208 134 K C 2.084 178.475 176.600 -0.349 0.000 1.048 134 K CA 1.987 57.907 56.287 -0.612 0.000 0.929 134 K CB -0.125 32.048 32.500 -0.544 0.000 0.713 134 K HN 0.568 nan 8.250 nan 0.000 0.439 135 E N 0.134 120.214 120.200 -0.200 0.000 2.106 135 E HA -0.194 4.076 4.350 -0.133 0.000 0.192 135 E C 1.947 178.434 176.600 -0.188 0.000 0.984 135 E CA 1.233 57.548 56.400 -0.142 0.000 0.806 135 E CB -0.078 29.582 29.700 -0.067 0.000 0.750 135 E HN 0.258 nan 8.360 nan 0.000 0.458 136 M N 1.288 120.739 119.600 -0.249 0.000 2.117 136 M HA -0.154 4.246 4.480 -0.133 0.000 0.262 136 M C 2.025 177.921 176.300 -0.673 0.000 1.065 136 M CA 1.599 56.621 55.300 -0.463 0.000 1.114 136 M CB 0.062 32.379 32.600 -0.472 0.000 1.361 136 M HN -0.213 nan 8.290 nan 0.000 0.408 137 K N 0.292 120.420 120.400 -0.453 0.000 2.057 137 K HA 0.014 4.254 4.320 -0.133 0.000 0.207 137 K C 1.796 178.321 176.600 -0.126 0.000 1.049 137 K CA 1.848 57.961 56.287 -0.290 0.000 0.931 137 K CB -0.783 31.657 32.500 -0.100 0.000 0.714 137 K HN 0.402 nan 8.250 nan 0.000 0.440 138 A N 0.468 123.211 122.820 -0.128 0.000 1.933 138 A HA -0.189 4.051 4.320 -0.133 0.000 0.218 138 A C 2.135 179.719 177.584 -0.001 0.000 1.175 138 A CA 2.039 54.049 52.037 -0.046 0.000 0.628 138 A CB -0.688 18.276 19.000 -0.061 0.000 0.814 138 A HN 0.508 nan 8.150 nan 0.000 0.444 139 E N -0.687 119.495 120.200 -0.030 0.000 2.106 139 E HA -0.137 4.133 4.350 -0.133 0.000 0.192 139 E C 1.555 178.300 176.600 0.243 0.000 0.984 139 E CA 1.245 57.684 56.400 0.065 0.000 0.806 139 E CB -0.380 29.340 29.700 0.034 0.000 0.750 139 E HN 0.508 nan 8.360 nan 0.000 0.458 140 F N 0.394 120.337 119.950 -0.011 0.000 2.186 140 F HA -0.035 4.417 4.527 -0.125 0.000 0.299 140 F C 2.170 177.975 175.800 0.008 0.000 1.090 140 F CA 0.592 58.592 58.000 -0.000 0.000 1.307 140 F CB -0.830 38.173 39.000 0.005 0.000 1.019 140 F HN 0.101 nan 8.300 nan 0.000 0.489 141 I N -0.399 120.296 120.570 0.208 0.000 2.179 141 I HA -0.316 3.774 4.170 -0.133 0.000 0.242 141 I C 2.665 178.835 176.117 0.088 0.000 1.088 141 I CA 1.230 62.602 61.300 0.120 0.000 1.357 141 I CB -0.323 37.730 38.000 0.088 0.000 1.051 141 I HN -0.024 nan 8.210 nan 0.000 0.409 142 R N 0.949 121.499 120.500 0.084 0.000 2.073 142 R HA -0.210 4.050 4.340 -0.133 0.000 0.234 142 R C 2.333 178.666 176.300 0.055 0.000 1.134 142 R CA 1.541 57.676 56.100 0.059 0.000 0.952 142 R CB -0.308 30.023 30.300 0.053 0.000 0.850 142 R HN 0.252 nan 8.270 nan 0.000 0.433 143 E N -0.035 120.208 120.200 0.072 0.000 2.204 143 E HA -0.140 4.130 4.350 -0.133 0.000 0.194 143 E C 1.522 178.133 176.600 0.017 0.000 0.989 143 E CA 1.161 57.584 56.400 0.039 0.000 0.824 143 E CB -0.032 29.688 29.700 0.034 0.000 0.756 143 E HN 0.452 nan 8.360 nan 0.000 0.477 144 A N 0.755 123.591 122.820 0.028 0.000 2.070 144 A HA -0.183 4.057 4.320 -0.133 0.000 0.220 144 A C 1.975 179.567 177.584 0.013 0.000 1.159 144 A CA 1.084 53.130 52.037 0.015 0.000 0.656 144 A CB -0.385 18.634 19.000 0.031 0.000 0.800 144 A HN 0.295 nan 8.150 nan 0.000 0.453 145 Q N -0.618 119.194 119.800 0.019 0.000 2.291 145 Q HA -0.016 4.244 4.340 -0.133 0.000 0.206 145 Q C 1.956 177.960 176.000 0.007 0.000 0.976 145 Q CA 1.018 56.829 55.803 0.014 0.000 0.875 145 Q CB -0.327 28.422 28.738 0.017 0.000 0.927 145 Q HN 0.680 nan 8.270 nan 0.000 0.450 146 A N -0.185 122.636 122.820 0.003 0.000 2.235 146 A HA 0.285 4.525 4.320 -0.133 0.000 0.208 146 A C 1.488 179.067 177.584 -0.009 0.000 1.172 146 A CA 0.867 52.902 52.037 -0.003 0.000 0.786 146 A CB -0.193 18.803 19.000 -0.006 0.000 0.804 146 A HN 0.457 nan 8.150 nan 0.000 0.479 147 G N -2.307 106.488 108.800 -0.008 0.000 2.231 147 G HA2 -0.163 3.717 3.960 -0.133 0.000 0.206 147 G HA3 -0.163 3.717 3.960 -0.133 0.000 0.206 147 G C 0.336 175.226 174.900 -0.015 0.000 0.996 147 G CA 0.178 45.272 45.100 -0.010 0.000 0.645 147 G HN 0.568 nan 8.290 nan 0.000 0.498 148 T N 1.064 115.606 114.554 -0.021 0.000 2.867 148 T HA 0.512 4.782 4.350 -0.133 0.000 0.282 148 T C 0.158 174.841 174.700 -0.027 0.000 1.000 148 T CA -0.209 61.873 62.100 -0.030 0.000 1.042 148 T CB 2.155 70.998 68.868 -0.042 0.000 0.973 148 T HN 0.420 nan 8.240 nan 0.000 0.465 149 E N 2.257 122.441 120.200 -0.026 0.000 2.608 149 E HA -0.099 4.171 4.350 -0.133 0.000 0.259 149 E C 0.278 176.865 176.600 -0.023 0.000 0.951 149 E CA 0.029 56.419 56.400 -0.016 0.000 0.945 149 E CB 0.460 30.151 29.700 -0.016 0.000 0.916 149 E HN 0.475 nan 8.360 nan 0.000 0.477 150 Q N 3.823 123.621 119.800 -0.003 0.000 2.283 150 Q HA -0.028 4.232 4.340 -0.133 0.000 0.301 150 Q C -0.485 175.496 176.000 -0.031 0.000 1.063 150 Q CA -0.108 55.695 55.803 -0.000 0.000 0.952 150 Q CB 0.477 29.246 28.738 0.052 0.000 1.166 150 Q HN 0.531 nan 8.270 nan 0.000 0.381 151 L N 4.515 125.649 121.223 -0.148 0.000 2.485 151 L HA 0.030 4.290 4.340 -0.133 0.000 0.275 151 L C 0.078 176.930 176.870 -0.029 0.000 1.207 151 L CA 0.010 54.683 54.840 -0.279 0.000 0.855 151 L CB 0.097 41.578 42.059 -0.962 0.000 1.114 151 L HN 0.578 nan 8.230 nan 0.000 0.485 152 L N 3.584 124.838 121.223 0.051 0.000 2.399 152 L HA 0.415 4.675 4.340 -0.133 0.000 0.266 152 L C -0.398 176.633 176.870 0.269 0.000 1.114 152 L CA -0.478 54.469 54.840 0.179 0.000 0.804 152 L CB 1.225 43.404 42.059 0.200 0.000 1.146 152 L HN 0.385 nan 8.230 nan 0.000 0.451 153 L N 2.164 123.504 121.223 0.194 0.000 2.406 153 L HA 0.561 4.821 4.340 -0.133 0.000 0.272 153 L C -0.281 176.496 176.870 -0.156 0.000 0.980 153 L CA 0.165 55.080 54.840 0.125 0.000 0.831 153 L CB 1.766 43.873 42.059 0.079 0.000 1.253 153 L HN 0.736 nan 8.230 nan 0.000 0.406 154 S N 3.436 118.983 115.700 -0.256 0.000 2.709 154 S HA 1.045 5.435 4.470 -0.133 0.000 0.302 154 S C -0.719 173.790 174.600 -0.153 0.000 1.127 154 S CA -0.275 57.617 58.200 -0.513 0.000 0.905 154 S CB 1.931 64.388 63.200 -1.239 0.000 1.151 154 S HN 1.183 nan 8.310 nan 0.000 0.510 155 A N 0.028 122.802 122.820 -0.077 0.000 2.520 155 A HA 0.870 5.109 4.320 -0.133 0.000 0.298 155 A C -0.545 177.139 177.584 0.167 0.000 1.051 155 A CA -0.540 51.551 52.037 0.090 0.000 0.690 155 A CB 1.224 20.284 19.000 0.100 0.000 1.281 155 A HN 1.745 nan 8.150 nan 0.000 0.402 156 A N 1.304 124.267 122.820 0.239 0.000 2.276 156 A HA 0.639 4.879 4.320 -0.133 0.000 0.300 156 A C -0.501 177.191 177.584 0.180 0.000 1.235 156 A CA -0.313 51.877 52.037 0.256 0.000 0.867 156 A CB 0.213 19.405 19.000 0.320 0.000 1.137 156 A HN 1.257 nan 8.150 nan 0.000 0.527 157 V N 2.303 122.274 119.914 0.094 0.000 2.604 157 V HA 0.400 4.440 4.120 -0.133 0.000 0.305 157 V C 0.861 176.914 176.094 -0.068 0.000 1.043 157 V CA -0.626 61.639 62.300 -0.058 0.000 0.888 157 V CB 1.865 33.508 31.823 -0.301 0.000 0.995 157 V HN 1.017 nan 8.190 nan 0.000 0.429 158 S N 2.827 118.522 115.700 -0.009 0.000 2.561 158 S HA 0.196 4.586 4.470 -0.133 0.000 0.294 158 S C 1.082 175.579 174.600 -0.171 0.000 1.294 158 S CA 0.376 58.525 58.200 -0.085 0.000 1.055 158 S CB 0.853 63.978 63.200 -0.124 0.000 0.819 158 S HN 1.131 nan 8.310 nan 0.000 0.503 159 A N 3.919 126.628 122.820 -0.184 0.000 2.387 159 A HA 0.463 4.703 4.320 -0.133 0.000 0.234 159 A C 0.915 178.546 177.584 0.079 0.000 1.253 159 A CA 0.219 52.218 52.037 -0.063 0.000 0.894 159 A CB -0.278 18.658 19.000 -0.107 0.000 0.963 159 A HN 0.930 nan 8.150 nan 0.000 0.508 160 G N -0.274 108.511 108.800 -0.026 0.000 2.325 160 G HA2 0.354 4.234 3.960 -0.133 0.000 0.298 160 G HA3 0.354 4.234 3.960 -0.133 0.000 0.298 160 G C 0.649 175.570 174.900 0.036 0.000 1.134 160 G CA -0.222 44.915 45.100 0.061 0.000 0.876 160 G HN 0.319 nan 8.290 nan 0.000 0.452 161 K N 2.319 122.722 120.400 0.005 0.000 2.044 161 K HA -0.152 4.088 4.320 -0.133 0.000 0.210 161 K C 2.138 178.687 176.600 -0.084 0.000 1.049 161 K CA 1.283 57.476 56.287 -0.156 0.000 0.927 161 K CB -0.167 31.976 32.500 -0.596 0.000 0.713 161 K HN 0.626 nan 8.250 nan 0.000 0.443 162 I N 0.773 121.301 120.570 -0.070 0.000 2.163 162 I HA -0.282 3.808 4.170 -0.133 0.000 0.243 162 I C 2.519 178.635 176.117 -0.001 0.000 1.085 162 I CA 1.308 62.589 61.300 -0.033 0.000 1.347 162 I CB -0.406 37.583 38.000 -0.019 0.000 1.044 162 I HN 0.292 nan 8.210 nan 0.000 0.408 163 A N 0.885 123.698 122.820 -0.013 0.000 1.933 163 A HA -0.168 4.072 4.320 -0.133 0.000 0.218 163 A C 2.278 179.948 177.584 0.143 0.000 1.175 163 A CA 1.452 53.490 52.037 0.002 0.000 0.628 163 A CB -0.784 18.142 19.000 -0.124 0.000 0.814 163 A HN 0.384 nan 8.150 nan 0.000 0.444 164 I N -0.068 120.582 120.570 0.134 0.000 2.142 164 I HA -0.249 3.841 4.170 -0.133 0.000 0.240 164 I C 1.898 178.150 176.117 0.225 0.000 1.078 164 I CA 1.591 63.010 61.300 0.197 0.000 1.343 164 I CB -0.451 37.633 38.000 0.139 0.000 1.046 164 I HN 0.236 nan 8.210 nan 0.000 0.405 165 D N 0.342 120.841 120.400 0.165 0.000 2.144 165 D HA -0.202 4.358 4.640 -0.133 0.000 0.199 165 D C 2.173 178.512 176.300 0.064 0.000 0.984 165 D CA 1.047 55.117 54.000 0.118 0.000 0.834 165 D CB -0.312 40.544 40.800 0.093 0.000 0.955 165 D HN 0.299 nan 8.370 nan 0.000 0.465 166 R N 0.187 120.715 120.500 0.045 0.000 2.066 166 R HA -0.056 4.204 4.340 -0.133 0.000 0.232 166 R C 1.893 178.155 176.300 -0.065 0.000 1.131 166 R CA 1.740 57.834 56.100 -0.010 0.000 0.955 166 R CB -0.180 30.108 30.300 -0.019 0.000 0.851 166 R HN 0.202 nan 8.270 nan 0.000 0.432 167 G N -1.560 107.185 108.800 -0.091 0.000 3.062 167 G HA2 0.132 4.012 3.960 -0.133 0.000 0.228 167 G HA3 0.132 4.012 3.960 -0.133 0.000 0.228 167 G C -0.490 174.102 174.900 -0.514 0.000 1.094 167 G CA -0.258 44.616 45.100 -0.377 0.000 0.782 167 G HN 0.184 nan 8.290 nan 0.000 0.541 168 Y N -0.010 120.218 120.300 -0.118 0.000 2.425 168 Y HA 0.433 4.902 4.550 -0.134 0.000 0.344 168 Y C -1.063 174.790 175.900 -0.078 0.000 0.969 168 Y CA -1.432 56.603 58.100 -0.108 0.000 1.052 168 Y CB 2.232 40.642 38.460 -0.082 0.000 1.215 168 Y HN -0.137 nan 8.280 nan 0.000 0.451 169 D N 3.633 124.081 120.400 0.081 0.000 2.500 169 D HA 0.174 4.734 4.640 -0.133 0.000 0.219 169 D C 0.869 177.194 176.300 0.042 0.000 1.137 169 D CA 0.070 54.092 54.000 0.036 0.000 0.946 169 D CB 0.403 41.209 40.800 0.010 0.000 1.022 169 D HN 0.467 nan 8.370 nan 0.000 0.518 170 I N 2.103 122.683 120.570 0.017 0.000 2.208 170 I HA -0.244 3.846 4.170 -0.133 0.000 0.245 170 I C 2.276 178.375 176.117 -0.031 0.000 1.097 170 I CA 0.828 62.117 61.300 -0.019 0.000 1.363 170 I CB -1.245 36.705 38.000 -0.084 0.000 1.051 170 I HN 0.351 nan 8.210 nan 0.000 0.413 171 A N 0.143 122.937 122.820 -0.043 0.000 1.902 171 A HA -0.211 4.029 4.320 -0.133 0.000 0.217 171 A C 2.244 179.807 177.584 -0.036 0.000 1.181 171 A CA 1.340 53.349 52.037 -0.047 0.000 0.623 171 A CB -0.390 18.580 19.000 -0.049 0.000 0.818 171 A HN 0.405 nan 8.150 nan 0.000 0.443 172 Q N -0.150 119.646 119.800 -0.007 0.000 2.033 172 Q HA -0.079 4.181 4.340 -0.133 0.000 0.196 172 Q C 2.271 178.303 176.000 0.053 0.000 0.970 172 Q CA 1.618 57.434 55.803 0.021 0.000 0.828 172 Q CB -0.629 28.145 28.738 0.060 0.000 0.895 172 Q HN 0.931 nan 8.270 nan 0.000 0.440 173 I N -1.787 118.830 120.570 0.078 0.000 2.493 173 I HA -0.118 3.972 4.170 -0.133 0.000 0.254 173 I C 1.827 177.977 176.117 0.054 0.000 1.160 173 I CA 1.091 62.461 61.300 0.117 0.000 1.445 173 I CB -0.354 37.713 38.000 0.112 0.000 1.086 173 I HN -0.142 nan 8.210 nan 0.000 0.433 174 S N 1.301 117.001 115.700 -0.000 0.000 2.419 174 S HA -0.076 4.314 4.470 -0.133 0.000 0.233 174 S C 2.013 176.570 174.600 -0.072 0.000 1.016 174 S CA 1.193 59.379 58.200 -0.024 0.000 0.974 174 S CB -0.342 62.839 63.200 -0.033 0.000 0.786 174 S HN 0.541 nan 8.310 nan 0.000 0.492 175 R N 0.213 120.608 120.500 -0.175 0.000 2.115 175 R HA -0.016 4.244 4.340 -0.133 0.000 0.230 175 R C 1.776 177.869 176.300 -0.344 0.000 1.111 175 R CA 1.192 57.099 56.100 -0.322 0.000 0.976 175 R CB -0.244 29.717 30.300 -0.565 0.000 0.870 175 R HN 0.522 nan 8.270 nan 0.000 0.445 176 H N -0.540 118.530 119.070 0.001 0.000 2.639 176 H HA 0.194 4.669 4.556 -0.134 0.000 0.267 176 H C 0.599 175.920 175.328 -0.011 0.000 0.958 176 H CA 0.089 56.133 56.048 -0.006 0.000 1.221 176 H CB 0.348 30.098 29.762 -0.019 0.000 1.446 176 H HN 0.031 nan 8.280 nan 0.000 0.512 177 L N 1.870 123.141 121.223 0.080 0.000 2.371 177 L HA 0.037 4.297 4.340 -0.133 0.000 0.272 177 L C 1.186 178.065 176.870 0.014 0.000 1.124 177 L CA -0.260 54.592 54.840 0.019 0.000 0.816 177 L CB 1.001 43.057 42.059 -0.005 0.000 1.129 177 L HN 0.024 nan 8.230 nan 0.000 0.448 178 D N 1.874 122.265 120.400 -0.016 0.000 2.194 178 D HA 0.016 4.576 4.640 -0.133 0.000 0.204 178 D C -0.142 176.263 176.300 0.174 0.000 0.964 178 D CA 1.314 55.358 54.000 0.073 0.000 0.846 178 D CB 0.283 41.154 40.800 0.119 0.000 0.962 178 D HN 0.337 nan 8.370 nan 0.000 0.490 179 F N -1.272 118.704 119.950 0.043 0.000 2.693 179 F HA 0.536 4.980 4.527 -0.138 0.000 0.309 179 F C -1.415 174.415 175.800 0.050 0.000 1.129 179 F CA -1.385 56.631 58.000 0.027 0.000 0.948 179 F CB 1.001 39.993 39.000 -0.013 0.000 1.315 179 F HN -0.398 nan 8.300 nan 0.000 0.447 180 I N 2.027 122.747 120.570 0.250 0.000 2.389 180 I HA 0.372 4.462 4.170 -0.133 0.000 0.288 180 I C -0.608 175.668 176.117 0.265 0.000 0.999 180 I CA -0.635 60.767 61.300 0.171 0.000 1.129 180 I CB 2.065 40.114 38.000 0.081 0.000 1.288 180 I HN 0.633 nan 8.210 nan 0.000 0.444 181 S N 7.127 123.007 115.700 0.300 0.000 2.410 181 S HA 0.459 4.849 4.470 -0.133 0.000 0.304 181 S C -0.315 174.397 174.600 0.187 0.000 1.095 181 S CA -0.590 57.796 58.200 0.310 0.000 1.089 181 S CB 0.342 63.817 63.200 0.459 0.000 0.968 181 S HN 0.235 nan 8.310 nan 0.000 0.480 182 L N 3.704 125.003 121.223 0.126 0.000 2.331 182 L HA 0.313 4.573 4.340 -0.133 0.000 0.278 182 L C 0.421 177.266 176.870 -0.041 0.000 1.106 182 L CA 0.205 55.065 54.840 0.033 0.000 0.824 182 L CB 0.239 42.325 42.059 0.044 0.000 1.142 182 L HN 0.580 nan 8.230 nan 0.000 0.443 183 L N 3.551 124.663 121.223 -0.185 0.000 2.583 183 L HA 0.118 4.378 4.340 -0.133 0.000 0.239 183 L C 0.577 176.980 176.870 -0.780 0.000 1.347 183 L CA -0.204 54.301 54.840 -0.559 0.000 1.246 183 L CB -0.992 40.821 42.059 -0.411 0.000 1.496 183 L HN 0.733 nan 8.230 nan 0.000 0.413 184 T N -2.382 111.892 114.554 -0.467 0.000 4.029 184 T HA 0.063 4.333 4.350 -0.133 0.000 0.226 184 T C 0.252 174.894 174.700 -0.097 0.000 0.838 184 T CA -0.181 61.796 62.100 -0.205 0.000 0.907 184 T CB -0.891 68.065 68.868 0.147 0.000 1.296 184 T HN 0.522 nan 8.240 nan 0.000 0.711 185 Y N -2.070 118.118 120.300 -0.187 0.000 2.979 185 Y HA 0.543 5.013 4.550 -0.134 0.000 0.251 185 Y C -0.341 175.599 175.900 0.065 0.000 1.092 185 Y CA -1.855 56.265 58.100 0.033 0.000 1.206 185 Y CB -0.410 38.130 38.460 0.132 0.000 1.254 185 Y HN 0.277 nan 8.280 nan 0.000 0.625 186 D N 0.249 120.494 120.400 -0.259 0.000 2.895 186 D HA 0.279 4.839 4.640 -0.133 0.000 0.350 186 D C -0.224 175.995 176.300 -0.135 0.000 1.389 186 D CA -0.297 53.650 54.000 -0.088 0.000 0.812 186 D CB -0.407 40.300 40.800 -0.154 0.000 1.164 186 D HN 0.195 nan 8.370 nan 0.000 0.455 187 F N -0.208 119.858 119.950 0.193 0.000 2.765 187 F HA 0.215 4.662 4.527 -0.133 0.000 0.302 187 F C 0.795 176.679 175.800 0.140 0.000 1.111 187 F CA -0.162 57.915 58.000 0.128 0.000 1.359 187 F CB -0.265 38.793 39.000 0.098 0.000 1.097 187 F HN 0.149 nan 8.300 nan 0.000 0.577 188 H N 0.034 119.249 119.070 0.241 0.000 2.597 188 H HA 0.508 4.984 4.556 -0.134 0.000 0.303 188 H C 0.578 175.898 175.328 -0.014 0.000 1.057 188 H CA -0.822 55.296 56.048 0.116 0.000 1.261 188 H CB 0.617 30.507 29.762 0.214 0.000 1.397 188 H HN 0.144 nan 8.280 nan 0.000 0.461 189 G N 3.198 111.645 108.800 -0.587 0.000 2.272 189 G HA2 0.209 4.089 3.960 -0.133 0.000 0.247 189 G HA3 0.209 4.089 3.960 -0.133 0.000 0.247 189 G C 0.932 175.424 174.900 -0.680 0.000 1.272 189 G CA 0.050 44.778 45.100 -0.619 0.000 0.921 189 G HN 0.928 nan 8.290 nan 0.000 0.495 190 A N 3.355 126.042 122.820 -0.221 0.000 2.216 190 A HA -0.016 4.224 4.320 -0.133 0.000 0.214 190 A C 1.787 179.358 177.584 -0.021 0.000 1.160 190 A CA 1.278 53.275 52.037 -0.067 0.000 0.725 190 A CB -0.417 18.601 19.000 0.030 0.000 0.784 190 A HN 0.975 nan 8.150 nan 0.000 0.472 191 W N -0.172 121.095 121.300 -0.055 0.000 2.812 191 W HA 0.226 4.806 4.660 -0.133 0.000 0.263 191 W C 0.108 176.592 176.519 -0.058 0.000 1.284 191 W CA -0.484 56.833 57.345 -0.047 0.000 1.430 191 W CB -0.415 29.012 29.460 -0.054 0.000 1.088 191 W HN 0.075 nan 8.180 nan 0.000 0.623 192 R N 2.571 122.624 120.500 -0.745 0.000 2.522 192 R HA 0.030 4.290 4.340 -0.133 0.000 0.284 192 R C 0.337 176.496 176.300 -0.235 0.000 1.032 192 R CA 0.447 56.127 56.100 -0.700 0.000 1.049 192 R CB 0.404 30.046 30.300 -1.096 0.000 0.956 192 R HN 0.252 nan 8.270 nan 0.000 0.422 193 Q N 0.657 120.371 119.800 -0.144 0.000 2.189 193 Q HA 0.063 4.323 4.340 -0.133 0.000 0.221 193 Q C -0.110 175.788 176.000 -0.169 0.000 0.848 193 Q CA -0.029 55.719 55.803 -0.091 0.000 1.007 193 Q CB 1.059 29.779 28.738 -0.029 0.000 1.116 193 Q HN 0.672 nan 8.270 nan 0.000 0.481 194 T N -3.099 111.301 114.554 -0.256 0.000 2.916 194 T HA 0.586 4.856 4.350 -0.133 0.000 0.292 194 T C 0.330 174.620 174.700 -0.684 0.000 1.064 194 T CA -0.942 60.927 62.100 -0.385 0.000 1.011 194 T CB 1.431 70.115 68.868 -0.308 0.000 1.152 194 T HN 0.036 nan 8.240 nan 0.000 0.510 195 V N -0.704 118.579 119.914 -1.052 0.000 3.332 195 V HA 0.744 4.784 4.120 -0.133 0.000 0.305 195 V C 0.605 176.011 176.094 -1.147 0.000 1.114 195 V CA 0.438 61.670 62.300 -1.780 0.000 1.194 195 V CB -0.048 30.332 31.823 -2.406 0.000 1.027 195 V HN 1.639 nan 8.190 nan 0.000 0.492 196 G N 0.339 108.477 108.800 -1.103 0.000 2.387 196 G HA2 0.348 4.228 3.960 -0.133 0.000 0.294 196 G HA3 0.348 4.228 3.960 -0.133 0.000 0.294 196 G C -1.756 173.134 174.900 -0.018 0.000 1.509 196 G CA -0.763 44.093 45.100 -0.408 0.000 0.806 196 G HN 1.157 nan 8.290 nan 0.000 0.546 197 H N -0.162 118.977 119.070 0.115 0.000 2.473 197 H HA 0.337 4.813 4.556 -0.134 0.000 0.327 197 H C 1.152 176.610 175.328 0.217 0.000 1.105 197 H CA 0.195 56.385 56.048 0.236 0.000 1.280 197 H CB 1.526 31.390 29.762 0.170 0.000 1.450 197 H HN 0.801 nan 8.280 nan 0.000 0.492 198 H N 0.476 119.775 119.070 0.381 0.000 2.563 198 H HA 0.121 4.597 4.556 -0.134 0.000 0.264 198 H C 0.564 176.208 175.328 0.525 0.000 0.957 198 H CA 0.470 56.768 56.048 0.417 0.000 1.173 198 H CB 0.500 30.434 29.762 0.287 0.000 1.420 198 H HN 0.284 nan 8.280 nan 0.000 0.551 199 S N -0.146 115.626 115.700 0.120 0.000 2.740 199 S HA 0.323 4.713 4.470 -0.133 0.000 0.244 199 S C -2.871 171.725 174.600 -0.007 0.000 1.101 199 S CA -1.281 57.021 58.200 0.170 0.000 1.123 199 S CB 0.334 63.545 63.200 0.019 0.000 1.012 199 S HN 0.128 nan 8.310 nan 0.000 0.491 200 P HA 0.162 nan 4.420 nan 0.000 0.275 200 P C 0.804 177.928 177.300 -0.293 0.000 1.228 200 P CA -0.517 62.433 63.100 -0.250 0.000 0.786 200 P CB 1.211 32.787 31.700 -0.207 0.000 0.927 201 L N 2.593 123.587 121.223 -0.381 0.000 2.095 201 L HA 0.204 4.464 4.340 -0.133 0.000 0.204 201 L C 0.349 176.657 176.870 -0.936 0.000 1.080 201 L CA 1.756 56.179 54.840 -0.694 0.000 0.759 201 L CB -0.532 41.041 42.059 -0.809 0.000 0.914 201 L HN 0.220 nan 8.230 nan 0.000 0.439 202 F N -0.910 118.913 119.950 -0.211 0.000 2.631 202 F HA 0.483 4.931 4.527 -0.132 0.000 0.328 202 F C 0.339 176.039 175.800 -0.167 0.000 1.067 202 F CA -1.216 56.685 58.000 -0.165 0.000 0.969 202 F CB 0.648 39.581 39.000 -0.112 0.000 1.332 202 F HN -0.153 nan 8.300 nan 0.000 0.490 203 R N 0.586 121.137 120.500 0.084 0.000 2.738 203 R HA 0.583 4.843 4.340 -0.133 0.000 0.268 203 R C 0.094 176.368 176.300 -0.043 0.000 1.062 203 R CA -0.298 55.777 56.100 -0.040 0.000 1.158 203 R CB -0.006 30.259 30.300 -0.060 0.000 1.046 203 R HN 0.758 nan 8.270 nan 0.000 0.493 204 G N 0.480 109.218 108.800 -0.104 0.000 2.507 204 G HA2 -0.036 3.844 3.960 -0.133 0.000 0.271 204 G HA3 -0.036 3.844 3.960 -0.133 0.000 0.271 204 G C 0.241 175.098 174.900 -0.072 0.000 1.189 204 G CA -0.818 44.216 45.100 -0.111 0.000 0.859 204 G HN 0.781 nan 8.290 nan 0.000 0.542 205 N N 0.025 118.701 118.700 -0.040 0.000 2.018 205 N HA -0.111 4.549 4.740 -0.133 0.000 0.196 205 N C 0.577 176.064 175.510 -0.039 0.000 1.043 205 N CA 1.306 54.342 53.050 -0.025 0.000 0.856 205 N CB 0.093 38.584 38.487 0.006 0.000 1.042 205 N HN 0.707 nan 8.380 nan 0.000 0.423 206 E N -1.023 119.149 120.200 -0.046 0.000 2.369 206 E HA 0.148 4.418 4.350 -0.133 0.000 0.270 206 E C -0.977 175.583 176.600 -0.066 0.000 0.909 206 E CA -0.621 55.749 56.400 -0.050 0.000 0.775 206 E CB 1.714 31.394 29.700 -0.033 0.000 1.270 206 E HN 0.070 nan 8.360 nan 0.000 0.445 207 D N 0.344 120.706 120.400 -0.062 0.000 2.882 207 D HA -0.214 4.346 4.640 -0.133 0.000 0.229 207 D C -0.505 175.750 176.300 -0.075 0.000 1.167 207 D CA 0.904 54.867 54.000 -0.061 0.000 0.759 207 D CB -0.503 40.264 40.800 -0.054 0.000 1.088 207 D HN 0.557 nan 8.370 nan 0.000 0.425 208 A N -0.638 122.125 122.820 -0.095 0.000 2.386 208 A HA 0.457 4.697 4.320 -0.133 0.000 0.246 208 A C 1.572 179.106 177.584 -0.084 0.000 1.089 208 A CA 0.607 52.578 52.037 -0.110 0.000 0.790 208 A CB 0.825 19.744 19.000 -0.134 0.000 1.042 208 A HN 0.288 nan 8.150 nan 0.000 0.497 209 S N 0.199 115.864 115.700 -0.059 0.000 2.341 209 S HA 0.047 4.437 4.470 -0.133 0.000 0.204 209 S C 1.051 175.589 174.600 -0.104 0.000 1.038 209 S CA 1.302 59.510 58.200 0.013 0.000 1.013 209 S CB -0.499 62.788 63.200 0.145 0.000 0.994 209 S HN 1.137 nan 8.310 nan 0.000 0.430 213 F N 1.019 120.662 119.950 -0.512 0.000 2.717 213 F HA 0.388 4.835 4.527 -0.133 0.000 0.297 213 F C 1.007 176.546 175.800 -0.434 0.000 1.113 213 F CA -0.495 57.007 58.000 -0.831 0.000 1.319 213 F CB 0.792 39.315 39.000 -0.795 0.000 1.097 213 F HN -0.134 nan 8.300 nan 0.000 0.595 214 S N 1.919 117.500 115.700 -0.198 0.000 3.812 214 S HA 0.248 4.638 4.470 -0.133 0.000 0.195 214 S C -0.333 173.689 174.600 -0.965 0.000 1.460 214 S CA -0.326 57.691 58.200 -0.305 0.000 1.052 214 S CB -1.381 61.819 63.200 -0.000 0.000 1.385 214 S HN 0.534 nan 8.310 nan 0.000 0.490 215 N N -1.370 116.519 118.700 -1.351 0.000 2.710 215 N HA 0.574 5.234 4.740 -0.133 0.000 0.257 215 N C 0.368 175.356 175.510 -0.869 0.000 1.327 215 N CA -0.709 51.634 53.050 -1.178 0.000 0.861 215 N CB 0.521 38.717 38.487 -0.485 0.000 1.532 215 N HN -0.074 nan 8.380 nan 0.000 0.499 216 A N 0.221 122.762 122.820 -0.464 0.000 1.933 216 A HA -0.195 4.045 4.320 -0.133 0.000 0.218 216 A C 1.634 179.133 177.584 -0.141 0.000 1.175 216 A CA 2.171 54.152 52.037 -0.094 0.000 0.628 216 A CB -1.149 17.795 19.000 -0.093 0.000 0.814 216 A HN 0.920 nan 8.150 nan 0.000 0.444 217 D N -2.055 118.137 120.400 -0.348 0.000 2.117 217 D HA -0.233 4.327 4.640 -0.133 0.000 0.197 217 D C 1.727 178.062 176.300 0.059 0.000 0.987 217 D CA 1.540 55.442 54.000 -0.163 0.000 0.829 217 D CB -0.286 40.369 40.800 -0.242 0.000 0.961 217 D HN 0.518 nan 8.370 nan 0.000 0.460 218 Y N 0.664 120.944 120.300 -0.033 0.000 2.145 218 Y HA -0.164 4.306 4.550 -0.134 0.000 0.286 218 Y C 2.225 178.176 175.900 0.086 0.000 1.145 218 Y CA 2.025 60.150 58.100 0.043 0.000 1.148 218 Y CB -0.622 37.854 38.460 0.026 0.000 0.981 218 Y HN 0.070 nan 8.280 nan 0.000 0.507 219 A N -0.710 122.226 122.820 0.193 0.000 1.902 219 A HA -0.169 4.071 4.320 -0.133 0.000 0.217 219 A C 2.338 179.988 177.584 0.110 0.000 1.181 219 A CA 2.055 54.217 52.037 0.208 0.000 0.623 219 A CB -1.345 17.850 19.000 0.325 0.000 0.818 219 A HN 0.346 nan 8.150 nan 0.000 0.443 220 V N -0.186 119.791 119.914 0.106 0.000 2.261 220 V HA -0.231 3.809 4.120 -0.133 0.000 0.246 220 V C 2.810 178.929 176.094 0.042 0.000 1.047 220 V CA 2.388 64.749 62.300 0.102 0.000 1.015 220 V CB -0.877 31.063 31.823 0.195 0.000 0.642 220 V HN 0.565 nan 8.190 nan 0.000 0.446 221 S N -1.330 114.377 115.700 0.011 0.000 2.383 221 S HA -0.237 4.153 4.470 -0.133 0.000 0.229 221 S C 1.881 176.434 174.600 -0.078 0.000 1.030 221 S CA 1.853 60.028 58.200 -0.042 0.000 1.002 221 S CB -0.456 62.706 63.200 -0.064 0.000 0.829 221 S HN 0.646 nan 8.310 nan 0.000 0.467 222 Y N 1.996 122.099 120.300 -0.328 0.000 2.200 222 Y HA -0.054 4.415 4.550 -0.134 0.000 0.290 222 Y C 2.269 178.081 175.900 -0.148 0.000 1.137 222 Y CA 1.167 59.085 58.100 -0.303 0.000 1.163 222 Y CB -0.381 37.864 38.460 -0.358 0.000 0.988 222 Y HN 0.145 nan 8.280 nan 0.000 0.518 223 M N -0.627 118.932 119.600 -0.067 0.000 2.117 223 M HA -0.218 4.182 4.480 -0.133 0.000 0.262 223 M C 2.239 178.465 176.300 -0.123 0.000 1.065 223 M CA 1.501 56.730 55.300 -0.118 0.000 1.114 223 M CB -1.237 31.338 32.600 -0.043 0.000 1.361 223 M HN 0.333 nan 8.290 nan 0.000 0.408 224 L N -0.664 120.510 121.223 -0.082 0.000 2.046 224 L HA -0.192 4.068 4.340 -0.133 0.000 0.208 224 L C 2.831 179.642 176.870 -0.098 0.000 1.077 224 L CA 1.060 55.858 54.840 -0.069 0.000 0.747 224 L CB -0.769 41.266 42.059 -0.040 0.000 0.896 224 L HN 0.302 nan 8.230 nan 0.000 0.432 225 R N 1.151 121.572 120.500 -0.132 0.000 2.092 225 R HA -0.123 4.137 4.340 -0.133 0.000 0.231 225 R C 1.988 178.170 176.300 -0.198 0.000 1.119 225 R CA 1.423 57.436 56.100 -0.145 0.000 0.970 225 R CB -0.372 29.848 30.300 -0.134 0.000 0.864 225 R HN 0.388 nan 8.270 nan 0.000 0.440 226 L N -0.421 120.626 121.223 -0.293 0.000 2.552 226 L HA 0.086 4.346 4.340 -0.133 0.000 0.227 226 L C 1.269 178.044 176.870 -0.158 0.000 1.146 226 L CA 0.833 55.510 54.840 -0.272 0.000 0.858 226 L CB 0.014 41.856 42.059 -0.362 0.000 0.969 226 L HN 0.570 nan 8.230 nan 0.000 0.451 227 G N -0.553 108.173 108.800 -0.124 0.000 2.168 227 G HA2 -0.191 3.689 3.960 -0.133 0.000 0.197 227 G HA3 -0.191 3.689 3.960 -0.133 0.000 0.197 227 G C 0.316 175.175 174.900 -0.068 0.000 0.997 227 G CA -0.207 44.843 45.100 -0.084 0.000 0.658 227 G HN 0.414 nan 8.290 nan 0.000 0.513 228 A N 1.141 123.918 122.820 -0.071 0.000 2.451 228 A HA 0.656 4.896 4.320 -0.133 0.000 0.266 228 A C -1.561 176.004 177.584 -0.031 0.000 1.119 228 A CA -0.712 51.298 52.037 -0.045 0.000 0.786 228 A CB 0.140 19.115 19.000 -0.041 0.000 1.061 228 A HN 0.161 nan 8.150 nan 0.000 0.503 229 P HA 0.203 nan 4.420 nan 0.000 0.268 229 P C 0.908 178.209 177.300 0.003 0.000 1.205 229 P CA 0.405 63.498 63.100 -0.012 0.000 0.771 229 P CB 0.952 32.647 31.700 -0.008 0.000 0.858 230 A N 3.778 126.599 122.820 0.002 0.000 1.948 230 A HA -0.240 4.000 4.320 -0.133 0.000 0.220 230 A C 1.626 179.228 177.584 0.030 0.000 1.177 230 A CA 2.115 54.160 52.037 0.014 0.000 0.636 230 A CB -1.372 17.632 19.000 0.007 0.000 0.815 230 A HN 0.715 nan 8.150 nan 0.000 0.449 231 N N -1.233 117.481 118.700 0.023 0.000 2.521 231 N HA -0.044 4.616 4.740 -0.133 0.000 0.188 231 N C 0.805 176.346 175.510 0.052 0.000 1.146 231 N CA 0.780 53.847 53.050 0.028 0.000 0.893 231 N CB 0.016 38.509 38.487 0.010 0.000 0.975 231 N HN 0.276 nan 8.380 nan 0.000 0.451 232 K N -0.108 120.328 120.400 0.059 0.000 2.373 232 K HA 0.301 4.541 4.320 -0.133 0.000 0.200 232 K C 0.038 176.710 176.600 0.120 0.000 1.054 232 K CA -0.078 56.266 56.287 0.094 0.000 1.065 232 K CB 0.951 33.489 32.500 0.063 0.000 0.886 232 K HN 0.242 nan 8.250 nan 0.000 0.546 233 L N 1.590 122.868 121.223 0.091 0.000 2.295 233 L HA 0.359 4.619 4.340 -0.133 0.000 0.285 233 L C -0.399 176.536 176.870 0.107 0.000 1.035 233 L CA -0.861 54.037 54.840 0.097 0.000 0.806 233 L CB 1.827 43.926 42.059 0.066 0.000 1.214 233 L HN -0.345 nan 8.230 nan 0.000 0.426 234 V N 4.311 124.303 119.914 0.131 0.000 2.487 234 V HA 0.370 4.410 4.120 -0.133 0.000 0.298 234 V C -0.067 176.107 176.094 0.134 0.000 1.028 234 V CA -0.453 61.914 62.300 0.112 0.000 0.860 234 V CB 1.998 33.877 31.823 0.093 0.000 0.991 234 V HN 0.741 nan 8.190 nan 0.000 0.427 235 M N 3.770 123.446 119.600 0.127 0.000 2.144 235 M HA 0.581 4.981 4.480 -0.133 0.000 0.356 235 M C 0.620 177.028 176.300 0.179 0.000 1.217 235 M CA -0.197 55.191 55.300 0.146 0.000 1.087 235 M CB 0.834 33.524 32.600 0.151 0.000 1.609 235 M HN 0.825 nan 8.290 nan 0.000 0.467 236 G N 5.890 114.816 108.800 0.211 0.000 2.406 236 G HA2 0.527 4.407 3.960 -0.133 0.000 0.251 236 G HA3 0.527 4.407 3.960 -0.133 0.000 0.251 236 G C -0.801 174.333 174.900 0.389 0.000 1.271 236 G CA -0.505 44.806 45.100 0.352 0.000 0.859 236 G HN 0.792 nan 8.290 nan 0.000 0.540 237 I N 3.878 124.671 120.570 0.371 0.000 2.499 237 I HA 0.313 4.403 4.170 -0.133 0.000 0.288 237 I C -2.271 173.910 176.117 0.107 0.000 1.048 237 I CA -2.260 59.169 61.300 0.215 0.000 1.062 237 I CB 3.381 41.450 38.000 0.115 0.000 1.238 237 I HN 0.325 nan 8.210 nan 0.000 0.426 238 P HA 0.216 nan 4.420 nan 0.000 0.286 238 P C 0.139 177.300 177.300 -0.231 0.000 1.261 238 P CA -0.339 62.517 63.100 -0.406 0.000 0.821 238 P CB 1.363 32.443 31.700 -1.034 0.000 1.013 239 T N -1.174 113.339 114.554 -0.068 0.000 3.176 239 T HA 0.345 4.615 4.350 -0.133 0.000 0.263 239 T C 0.354 175.138 174.700 0.139 0.000 1.021 239 T CA -0.348 61.762 62.100 0.016 0.000 0.905 239 T CB -1.067 67.869 68.868 0.114 0.000 1.057 239 T HN 0.352 nan 8.240 nan 0.000 0.558 240 F N -0.338 119.670 119.950 0.096 0.000 2.594 240 F HA 0.945 5.391 4.527 -0.135 0.000 0.335 240 F C 0.243 176.107 175.800 0.107 0.000 1.058 240 F CA -1.643 56.402 58.000 0.074 0.000 0.981 240 F CB 0.862 39.884 39.000 0.037 0.000 1.289 240 F HN 0.076 nan 8.300 nan 0.000 0.490 241 G N 0.196 109.122 108.800 0.210 0.000 2.788 241 G HA2 0.705 4.585 3.960 -0.133 0.000 0.293 241 G HA3 0.705 4.585 3.960 -0.133 0.000 0.293 241 G C -1.555 173.371 174.900 0.043 0.000 1.305 241 G CA -1.424 43.754 45.100 0.130 0.000 1.005 241 G HN 0.696 nan 8.290 nan 0.000 0.496 242 R N -0.406 120.014 120.500 -0.134 0.000 2.670 242 R HA 0.633 4.893 4.340 -0.133 0.000 0.289 242 R C -0.627 175.519 176.300 -0.256 0.000 0.965 242 R CA -0.599 55.337 56.100 -0.275 0.000 0.899 242 R CB 2.140 32.163 30.300 -0.460 0.000 1.173 242 R HN 0.692 nan 8.270 nan 0.000 0.456 243 S N 1.470 116.926 115.700 -0.406 0.000 2.566 243 S HA 0.769 5.159 4.470 -0.133 0.000 0.298 243 S C -0.803 173.473 174.600 -0.541 0.000 1.083 243 S CA -0.735 57.289 58.200 -0.292 0.000 0.978 243 S CB 1.328 64.413 63.200 -0.192 0.000 1.073 243 S HN 0.390 nan 8.310 nan 0.000 0.491 244 F N -0.263 119.764 119.950 0.129 0.000 2.599 244 F HA 0.533 4.980 4.527 -0.133 0.000 0.311 244 F C 0.250 176.112 175.800 0.105 0.000 1.076 244 F CA -0.749 57.298 58.000 0.078 0.000 0.937 244 F CB 2.360 41.367 39.000 0.011 0.000 1.282 244 F HN 0.510 nan 8.300 nan 0.000 0.460 245 T N 3.518 118.227 114.554 0.258 0.000 2.744 245 T HA 0.492 4.762 4.350 -0.133 0.000 0.291 245 T C -0.083 174.706 174.700 0.149 0.000 0.957 245 T CA -0.488 61.722 62.100 0.183 0.000 1.002 245 T CB 0.319 69.260 68.868 0.121 0.000 0.919 245 T HN 0.282 nan 8.240 nan 0.000 0.468 246 L N 2.407 123.713 121.223 0.138 0.000 2.426 246 L HA 0.366 4.626 4.340 -0.133 0.000 0.271 246 L C 1.397 178.292 176.870 0.043 0.000 1.169 246 L CA -0.474 54.405 54.840 0.065 0.000 0.836 246 L CB 0.548 42.667 42.059 0.101 0.000 1.112 246 L HN 0.768 nan 8.230 nan 0.000 0.465 247 A N 1.771 124.593 122.820 0.002 0.000 2.308 247 A HA 0.245 4.485 4.320 -0.133 0.000 0.217 247 A C 0.705 178.293 177.584 0.007 0.000 1.216 247 A CA 0.658 52.699 52.037 0.006 0.000 0.864 247 A CB -0.029 18.964 19.000 -0.011 0.000 0.902 247 A HN 0.747 nan 8.150 nan 0.000 0.499 248 S N -2.251 113.453 115.700 0.008 0.000 2.672 248 S HA 0.354 4.744 4.470 -0.133 0.000 0.271 248 S C 0.716 175.335 174.600 0.031 0.000 1.171 248 S CA 0.408 58.616 58.200 0.014 0.000 0.817 248 S CB 0.537 63.736 63.200 -0.002 0.000 1.150 248 S HN 0.699 nan 8.310 nan 0.000 0.478 249 S N -0.167 115.554 115.700 0.035 0.000 2.515 249 S HA 0.063 4.453 4.470 -0.133 0.000 0.231 249 S C 0.661 175.299 174.600 0.062 0.000 0.987 249 S CA 0.372 58.605 58.200 0.054 0.000 0.936 249 S CB -0.638 62.590 63.200 0.047 0.000 0.766 249 S HN 0.783 nan 8.310 nan 0.000 0.528 250 K N 1.915 122.337 120.400 0.036 0.000 2.401 250 K HA 0.120 4.360 4.320 -0.133 0.000 0.278 250 K C 0.870 177.498 176.600 0.047 0.000 1.018 250 K CA 0.906 57.210 56.287 0.029 0.000 0.981 250 K CB 0.475 32.968 32.500 -0.010 0.000 0.933 250 K HN 0.377 nan 8.250 nan 0.000 0.477 251 T N -0.927 113.685 114.554 0.097 0.000 2.969 251 T HA 0.015 4.285 4.350 -0.133 0.000 0.258 251 T C 0.257 175.101 174.700 0.239 0.000 0.962 251 T CA -0.335 61.901 62.100 0.226 0.000 0.903 251 T CB -0.094 69.007 68.868 0.388 0.000 1.177 251 T HN 0.699 nan 8.240 nan 0.000 0.511 252 D N 1.848 122.312 120.400 0.107 0.000 2.433 252 D HA 0.212 4.772 4.640 -0.133 0.000 0.255 252 D C 0.580 176.898 176.300 0.030 0.000 1.226 252 D CA -0.693 53.367 54.000 0.100 0.000 1.015 252 D CB 0.641 41.489 40.800 0.079 0.000 1.091 252 D HN 0.058 nan 8.370 nan 0.000 0.527 253 V N 0.239 120.222 119.914 0.115 0.000 2.814 253 V HA 0.195 4.235 4.120 -0.133 0.000 0.298 253 V C 1.544 177.597 176.094 -0.068 0.000 1.195 253 V CA 2.119 64.449 62.300 0.050 0.000 1.323 253 V CB -0.622 31.259 31.823 0.096 0.000 0.842 253 V HN 1.132 nan 8.190 nan 0.000 0.494 254 G N 3.744 112.448 108.800 -0.160 0.000 2.176 254 G HA2 -0.085 3.795 3.960 -0.133 0.000 0.253 254 G HA3 -0.085 3.795 3.960 -0.133 0.000 0.253 254 G C 0.518 175.291 174.900 -0.211 0.000 0.979 254 G CA 0.114 45.110 45.100 -0.174 0.000 0.641 254 G HN 2.336 nan 8.290 nan 0.000 0.530 255 A N 1.661 124.320 122.820 -0.269 0.000 2.548 255 A HA 0.537 4.777 4.320 -0.133 0.000 0.247 255 A C -0.953 176.445 177.584 -0.309 0.000 1.067 255 A CA 0.114 51.992 52.037 -0.265 0.000 0.757 255 A CB 0.139 18.960 19.000 -0.300 0.000 0.996 255 A HN 0.327 nan 8.150 nan 0.000 0.504 256 P HA 0.329 nan 4.420 nan 0.000 0.275 256 P C -0.333 176.858 177.300 -0.181 0.000 1.228 256 P CA 0.020 63.016 63.100 -0.174 0.000 0.786 256 P CB 1.064 32.706 31.700 -0.097 0.000 0.927 257 V N -1.000 118.816 119.914 -0.163 0.000 3.001 257 V HA 0.587 4.627 4.120 -0.133 0.000 0.314 257 V C 0.975 177.059 176.094 -0.016 0.000 1.099 257 V CA -0.377 61.866 62.300 -0.095 0.000 0.989 257 V CB 1.497 33.240 31.823 -0.133 0.000 1.040 257 V HN 0.578 nan 8.190 nan 0.000 0.434 258 S N 0.530 116.247 115.700 0.030 0.000 2.511 258 S HA 0.699 5.089 4.470 -0.133 0.000 0.214 258 S C 0.814 175.449 174.600 0.060 0.000 0.997 258 S CA 0.404 58.627 58.200 0.038 0.000 0.908 258 S CB 0.014 63.237 63.200 0.038 0.000 0.803 258 S HN 2.238 nan 8.310 nan 0.000 0.504 259 G N 1.239 110.098 108.800 0.098 0.000 2.333 259 G HA2 0.381 4.261 3.960 -0.133 0.000 0.288 259 G HA3 0.381 4.261 3.960 -0.133 0.000 0.288 259 G C -3.523 171.462 174.900 0.140 0.000 1.286 259 G CA -0.685 44.477 45.100 0.104 0.000 0.865 259 G HN 0.096 nan 8.290 nan 0.000 0.506 260 P HA 0.406 nan 4.420 nan 0.000 0.272 260 P C 0.743 178.041 177.300 -0.003 0.000 1.240 260 P CA 0.458 63.536 63.100 -0.037 0.000 0.791 260 P CB 0.556 32.204 31.700 -0.086 0.000 0.978 261 G N 0.629 109.395 108.800 -0.057 0.000 2.606 261 G HA2 0.418 4.298 3.960 -0.133 0.000 0.252 261 G HA3 0.418 4.298 3.960 -0.133 0.000 0.252 261 G C 0.378 175.278 174.900 0.000 0.000 1.206 261 G CA -0.837 44.267 45.100 0.007 0.000 0.861 261 G HN 0.632 nan 8.290 nan 0.000 0.561 262 I N -0.908 119.684 120.570 0.037 0.000 2.836 262 I HA 0.306 4.396 4.170 -0.133 0.000 0.285 262 I C -2.215 173.909 176.117 0.012 0.000 1.174 262 I CA -1.625 59.694 61.300 0.032 0.000 1.405 262 I CB 0.380 38.414 38.000 0.056 0.000 1.385 262 I HN 0.137 nan 8.210 nan 0.000 0.594 263 P HA 0.155 nan 4.420 nan 0.000 0.269 263 P C 0.053 177.360 177.300 0.011 0.000 1.215 263 P CA -0.106 62.994 63.100 0.001 0.000 0.780 263 P CB 0.469 32.173 31.700 0.008 0.000 0.898 264 G N 1.191 109.995 108.800 0.008 0.000 2.483 264 G HA2 0.029 3.909 3.960 -0.133 0.000 0.248 264 G HA3 0.029 3.909 3.960 -0.133 0.000 0.248 264 G C 0.971 175.879 174.900 0.014 0.000 1.248 264 G CA -0.394 44.720 45.100 0.023 0.000 0.838 264 G HN 0.533 nan 8.290 nan 0.000 0.566 265 R N 0.926 121.405 120.500 -0.035 0.000 2.105 265 R HA -0.096 4.164 4.340 -0.133 0.000 0.239 265 R C 1.378 177.500 176.300 -0.296 0.000 1.135 265 R CA 1.879 57.847 56.100 -0.221 0.000 0.967 265 R CB -0.239 29.811 30.300 -0.417 0.000 0.861 265 R HN 0.581 nan 8.270 nan 0.000 0.442 266 F N -0.965 119.063 119.950 0.130 0.000 2.383 266 F HA 0.091 4.539 4.527 -0.131 0.000 0.287 266 F C 2.516 178.408 175.800 0.154 0.000 1.069 266 F CA 1.032 59.139 58.000 0.180 0.000 1.402 266 F CB -0.213 38.971 39.000 0.306 0.000 1.116 266 F HN 0.101 nan 8.300 nan 0.000 0.549 267 T N -2.543 112.173 114.554 0.270 0.000 3.043 267 T HA 0.010 4.280 4.350 -0.133 0.000 0.263 267 T C 0.819 175.605 174.700 0.143 0.000 1.094 267 T CA 0.131 62.347 62.100 0.194 0.000 1.127 267 T CB -0.454 68.477 68.868 0.106 0.000 0.905 267 T HN 0.154 nan 8.240 nan 0.000 0.490 268 K N 0.931 121.390 120.400 0.099 0.000 3.148 268 K HA -0.170 4.070 4.320 -0.133 0.000 0.267 268 K C -0.489 176.142 176.600 0.051 0.000 0.996 268 K CA 0.658 56.985 56.287 0.068 0.000 0.737 268 K CB -1.229 31.321 32.500 0.084 0.000 1.308 268 K HN 0.592 nan 8.250 nan 0.000 0.470 269 E N 1.450 121.665 120.200 0.025 0.000 2.302 269 E HA 0.132 4.402 4.350 -0.133 0.000 0.263 269 E C -0.894 175.682 176.600 -0.039 0.000 0.897 269 E CA -0.957 55.439 56.400 -0.006 0.000 0.809 269 E CB 0.900 30.593 29.700 -0.011 0.000 1.270 269 E HN 0.221 nan 8.360 nan 0.000 0.410 270 K N 2.683 123.060 120.400 -0.040 0.000 2.485 270 K HA 0.362 4.602 4.320 -0.133 0.000 0.277 270 K C 0.805 177.344 176.600 -0.102 0.000 0.990 270 K CA 0.541 56.795 56.287 -0.055 0.000 0.994 270 K CB 0.516 32.994 32.500 -0.037 0.000 0.906 270 K HN 0.746 nan 8.250 nan 0.000 0.488 271 G N 2.132 110.851 108.800 -0.135 0.000 2.217 271 G HA2 -0.275 3.605 3.960 -0.133 0.000 0.246 271 G HA3 -0.275 3.605 3.960 -0.133 0.000 0.246 271 G C -0.136 174.625 174.900 -0.231 0.000 0.990 271 G CA 0.245 45.211 45.100 -0.223 0.000 0.627 271 G HN 0.749 nan 8.290 nan 0.000 0.522 272 I N 0.367 120.838 120.570 -0.165 0.000 2.730 272 I HA 0.761 4.851 4.170 -0.133 0.000 0.298 272 I C -0.898 175.166 176.117 -0.088 0.000 1.089 272 I CA -1.397 59.823 61.300 -0.133 0.000 1.041 272 I CB 1.683 39.573 38.000 -0.183 0.000 1.235 272 I HN 0.043 nan 8.210 nan 0.000 0.423 273 L N 6.351 127.544 121.223 -0.050 0.000 2.422 273 L HA 0.692 4.952 4.340 -0.133 0.000 0.264 273 L C -0.137 176.706 176.870 -0.046 0.000 0.984 273 L CA -0.784 54.007 54.840 -0.081 0.000 0.819 273 L CB 1.928 43.895 42.059 -0.153 0.000 1.330 273 L HN 0.678 nan 8.230 nan 0.000 0.410 274 A N 0.869 123.574 122.820 -0.192 0.000 2.366 274 A HA 0.109 4.349 4.320 -0.133 0.000 0.249 274 A C 0.443 177.887 177.584 -0.235 0.000 1.084 274 A CA 0.147 52.023 52.037 -0.269 0.000 0.794 274 A CB 0.060 18.554 19.000 -0.843 0.000 1.034 274 A HN 0.769 nan 8.150 nan 0.000 0.491 275 Y N 1.492 121.696 120.300 -0.160 0.000 2.207 275 Y HA -0.325 4.144 4.550 -0.134 0.000 0.287 275 Y C 2.020 177.846 175.900 -0.124 0.000 1.156 275 Y CA 2.797 60.848 58.100 -0.080 0.000 1.182 275 Y CB -0.679 37.809 38.460 0.046 0.000 0.979 275 Y HN 0.834 nan 8.280 nan 0.000 0.521 276 Y N -1.049 119.118 120.300 -0.221 0.000 2.274 276 Y HA -0.077 4.393 4.550 -0.133 0.000 0.290 276 Y C 1.905 177.545 175.900 -0.433 0.000 1.145 276 Y CA 1.309 59.113 58.100 -0.494 0.000 1.203 276 Y CB -1.200 36.727 38.460 -0.888 0.000 0.984 276 Y HN 0.143 nan 8.280 nan 0.000 0.533 277 E N 0.834 120.690 120.200 -0.573 0.000 2.107 277 E HA -0.082 4.188 4.350 -0.133 0.000 0.191 277 E C 2.089 178.629 176.600 -0.099 0.000 0.982 277 E CA 1.332 57.612 56.400 -0.200 0.000 0.809 277 E CB -0.194 29.379 29.700 -0.211 0.000 0.756 277 E HN 0.570 nan 8.360 nan 0.000 0.459 278 I N 0.628 121.054 120.570 -0.240 0.000 2.252 278 I HA -0.301 3.789 4.170 -0.133 0.000 0.245 278 I C 2.362 178.326 176.117 -0.255 0.000 1.102 278 I CA 0.540 61.674 61.300 -0.276 0.000 1.385 278 I CB -0.241 37.526 38.000 -0.388 0.000 1.064 278 I HN 0.237 nan 8.210 nan 0.000 0.414 279 c N 0.512 118.885 118.600 -0.379 0.000 2.413 279 c HA -0.230 4.260 4.570 -0.133 0.000 0.276 279 c C 2.560 176.604 174.090 -0.076 0.000 1.248 279 c CA 1.461 57.615 56.329 -0.292 0.000 1.742 279 c CB -0.975 41.369 42.510 -0.277 0.000 2.017 279 c HN 0.538 nan 8.230 nan 0.000 0.481 280 D N -0.661 119.811 120.400 0.119 0.000 2.117 280 D HA -0.124 4.436 4.640 -0.133 0.000 0.198 280 D C 1.822 178.253 176.300 0.218 0.000 0.982 280 D CA 0.791 54.965 54.000 0.291 0.000 0.828 280 D CB -0.333 40.689 40.800 0.369 0.000 0.967 280 D HN 0.494 nan 8.370 nan 0.000 0.464 281 F N 0.742 120.683 119.950 -0.015 0.000 2.202 281 F HA -0.119 4.328 4.527 -0.133 0.000 0.301 281 F C 1.775 177.519 175.800 -0.093 0.000 1.082 281 F CA 1.085 59.056 58.000 -0.048 0.000 1.313 281 F CB -0.058 38.878 39.000 -0.107 0.000 1.024 281 F HN -0.021 nan 8.300 nan 0.000 0.495 282 L N -0.338 120.874 121.223 -0.018 0.000 2.353 282 L HA -0.186 4.074 4.340 -0.133 0.000 0.220 282 L C 0.575 177.301 176.870 -0.240 0.000 1.133 282 L CA 0.301 55.052 54.840 -0.148 0.000 0.798 282 L CB -0.928 41.010 42.059 -0.203 0.000 0.922 282 L HN 0.067 nan 8.230 nan 0.000 0.445 283 H N 0.623 119.629 119.070 -0.107 0.000 2.955 283 H HA 0.118 4.594 4.556 -0.134 0.000 0.290 283 H C 1.225 176.460 175.328 -0.154 0.000 1.047 283 H CA 0.932 56.919 56.048 -0.102 0.000 1.484 283 H CB 0.764 30.483 29.762 -0.071 0.000 1.501 283 H HN 0.291 nan 8.280 nan 0.000 0.521 284 G N 2.391 111.171 108.800 -0.034 0.000 2.176 284 G HA2 -0.246 3.634 3.960 -0.133 0.000 0.253 284 G HA3 -0.246 3.634 3.960 -0.133 0.000 0.253 284 G C 0.466 175.283 174.900 -0.139 0.000 0.979 284 G CA 0.093 45.145 45.100 -0.081 0.000 0.641 284 G HN 0.895 nan 8.290 nan 0.000 0.530 285 A N 0.072 122.783 122.820 -0.180 0.000 2.279 285 A HA 0.870 5.110 4.320 -0.133 0.000 0.303 285 A C 0.680 178.198 177.584 -0.109 0.000 1.108 285 A CA 0.778 52.713 52.037 -0.171 0.000 0.830 285 A CB 0.674 19.559 19.000 -0.193 0.000 1.106 285 A HN 1.637 nan 8.150 nan 0.000 0.493 286 T N -0.462 114.043 114.554 -0.081 0.000 2.837 286 T HA 0.596 4.866 4.350 -0.133 0.000 0.285 286 T C 0.027 174.529 174.700 -0.330 0.000 0.984 286 T CA -0.066 61.928 62.100 -0.177 0.000 1.049 286 T CB 0.791 69.600 68.868 -0.100 0.000 0.947 286 T HN 0.920 nan 8.240 nan 0.000 0.472 287 T N 1.037 115.303 114.554 -0.481 0.000 2.859 287 T HA 0.604 4.874 4.350 -0.133 0.000 0.281 287 T C -0.720 173.448 174.700 -0.887 0.000 1.005 287 T CA -0.912 60.891 62.100 -0.495 0.000 1.025 287 T CB 0.960 69.695 68.868 -0.222 0.000 0.977 287 T HN 0.800 nan 8.240 nan 0.000 0.458 288 H N 1.025 119.749 119.070 -0.577 0.000 2.985 288 H HA 0.580 5.056 4.556 -0.133 0.000 0.360 288 H C -0.452 174.485 175.328 -0.653 0.000 1.221 288 H CA -0.957 54.670 56.048 -0.702 0.000 1.121 288 H CB 2.169 31.193 29.762 -1.230 0.000 1.854 288 H HN 0.546 nan 8.280 nan 0.000 0.551 289 R N 0.894 121.230 120.500 -0.274 0.000 2.628 289 R HA 0.295 4.555 4.340 -0.133 0.000 0.288 289 R C -1.049 175.214 176.300 -0.062 0.000 0.980 289 R CA -0.879 55.113 56.100 -0.181 0.000 0.891 289 R CB 1.708 31.954 30.300 -0.090 0.000 1.188 289 R HN 0.218 nan 8.270 nan 0.000 0.450 290 F N 3.451 123.505 119.950 0.174 0.000 2.468 290 F HA 0.155 4.602 4.527 -0.134 0.000 0.356 290 F C 2.045 177.885 175.800 0.067 0.000 1.167 290 F CA -0.200 57.894 58.000 0.156 0.000 1.135 290 F CB 0.129 39.215 39.000 0.142 0.000 1.197 290 F HN 0.496 nan 8.300 nan 0.000 0.569 291 R N 2.157 122.791 120.500 0.224 0.000 2.132 291 R HA -0.270 3.990 4.340 -0.133 0.000 0.233 291 R C 1.670 178.042 176.300 0.120 0.000 1.125 291 R CA 2.793 58.969 56.100 0.127 0.000 0.914 291 R CB -0.408 29.950 30.300 0.097 0.000 0.845 291 R HN 0.721 nan 8.270 nan 0.000 0.431 292 D N -0.199 120.270 120.400 0.114 0.000 2.133 292 D HA -0.257 4.303 4.640 -0.133 0.000 0.192 292 D C 1.810 178.187 176.300 0.130 0.000 1.001 292 D CA 1.933 55.981 54.000 0.081 0.000 0.844 292 D CB -0.542 40.292 40.800 0.056 0.000 0.944 292 D HN 0.502 nan 8.370 nan 0.000 0.447 293 Q N -0.691 119.179 119.800 0.117 0.000 2.389 293 Q HA 0.031 4.291 4.340 -0.133 0.000 0.204 293 Q C 0.130 176.147 176.000 0.028 0.000 0.944 293 Q CA 0.418 56.252 55.803 0.052 0.000 0.908 293 Q CB -0.021 28.683 28.738 -0.057 0.000 1.002 293 Q HN 0.342 nan 8.270 nan 0.000 0.493 294 Q N -0.615 119.234 119.800 0.081 0.000 2.487 294 Q HA -0.146 4.114 4.340 -0.133 0.000 0.279 294 Q C -1.100 174.861 176.000 -0.066 0.000 1.228 294 Q CA 0.491 56.314 55.803 0.033 0.000 0.873 294 Q CB -2.068 26.711 28.738 0.070 0.000 1.260 294 Q HN 0.308 nan 8.270 nan 0.000 0.471 295 V N -4.310 115.555 119.914 -0.081 0.000 3.049 295 V HA 0.875 4.915 4.120 -0.133 0.000 0.309 295 V C -2.662 173.373 176.094 -0.097 0.000 1.148 295 V CA -2.294 59.875 62.300 -0.218 0.000 0.990 295 V CB 2.360 33.794 31.823 -0.650 0.000 1.039 295 V HN -0.053 nan 8.190 nan 0.000 0.430 296 P HA 0.566 nan 4.420 nan 0.000 0.283 296 P C -1.843 175.375 177.300 -0.136 0.000 1.271 296 P CA -0.258 62.671 63.100 -0.284 0.000 0.841 296 P CB 1.403 32.741 31.700 -0.604 0.000 1.122 297 Y N -1.549 118.603 120.300 -0.247 0.000 2.609 297 Y HA 0.869 5.339 4.550 -0.134 0.000 0.342 297 Y C -1.621 174.236 175.900 -0.073 0.000 1.058 297 Y CA -1.616 56.333 58.100 -0.252 0.000 1.055 297 Y CB 0.936 38.939 38.460 -0.762 0.000 1.292 297 Y HN 0.634 nan 8.280 nan 0.000 0.476 298 A N 1.002 123.813 122.820 -0.014 0.000 2.539 298 A HA 0.806 5.046 4.320 -0.133 0.000 0.296 298 A C -1.154 176.489 177.584 0.100 0.000 1.073 298 A CA -0.465 51.590 52.037 0.030 0.000 0.700 298 A CB 1.850 20.931 19.000 0.135 0.000 1.296 298 A HN 1.043 nan 8.150 nan 0.000 0.405 299 T N 0.201 114.885 114.554 0.216 0.000 2.894 299 T HA 0.709 4.979 4.350 -0.133 0.000 0.309 299 T C -1.635 173.194 174.700 0.215 0.000 1.208 299 T CA -0.475 61.818 62.100 0.320 0.000 1.016 299 T CB 0.988 70.067 68.868 0.351 0.000 1.192 299 T HN 1.187 nan 8.240 nan 0.000 0.491 300 K N 2.062 122.587 120.400 0.208 0.000 2.578 300 K HA 0.644 4.884 4.320 -0.133 0.000 0.269 300 K C 0.501 177.153 176.600 0.088 0.000 0.941 300 K CA -0.379 55.922 56.287 0.023 0.000 0.847 300 K CB 1.049 33.407 32.500 -0.236 0.000 1.397 300 K HN 1.121 nan 8.250 nan 0.000 0.422 301 G N 2.814 111.651 108.800 0.063 0.000 2.611 301 G HA2 -0.409 3.471 3.960 -0.133 0.000 0.301 301 G HA3 -0.409 3.471 3.960 -0.133 0.000 0.301 301 G C 0.036 175.016 174.900 0.133 0.000 1.233 301 G CA 0.706 45.855 45.100 0.082 0.000 0.993 301 G HN 1.147 nan 8.290 nan 0.000 0.553 302 N N 0.854 119.641 118.700 0.145 0.000 2.273 302 N HA 0.217 4.877 4.740 -0.133 0.000 0.231 302 N C 0.130 175.777 175.510 0.228 0.000 1.134 302 N CA 0.310 53.459 53.050 0.164 0.000 0.856 302 N CB 0.607 39.166 38.487 0.119 0.000 1.068 302 N HN 0.582 nan 8.380 nan 0.000 0.510 303 Q N 0.193 120.171 119.800 0.297 0.000 2.282 303 Q HA 0.333 4.593 4.340 -0.133 0.000 0.260 303 Q C -1.467 174.842 176.000 0.514 0.000 0.964 303 Q CA -0.274 55.761 55.803 0.386 0.000 0.880 303 Q CB 2.102 31.106 28.738 0.442 0.000 1.286 303 Q HN 0.458 nan 8.270 nan 0.000 0.445 304 W N 2.514 123.959 121.300 0.241 0.000 2.957 304 W HA 0.571 5.151 4.660 -0.133 0.000 0.336 304 W C -1.554 175.072 176.519 0.180 0.000 1.087 304 W CA -0.526 56.977 57.345 0.262 0.000 1.235 304 W CB 1.315 30.918 29.460 0.239 0.000 1.399 304 W HN 0.295 nan 8.180 nan 0.000 0.480 305 V N 5.409 125.270 119.914 -0.089 0.000 2.577 305 V HA 0.714 4.754 4.120 -0.133 0.000 0.303 305 V C -0.090 175.919 176.094 -0.142 0.000 1.042 305 V CA -0.939 61.280 62.300 -0.135 0.000 0.872 305 V CB 1.250 32.776 31.823 -0.496 0.000 0.998 305 V HN 0.682 nan 8.190 nan 0.000 0.423 306 A N 5.539 128.396 122.820 0.062 0.000 2.290 306 A HA 0.916 5.156 4.320 -0.133 0.000 0.310 306 A C -0.868 176.830 177.584 0.190 0.000 1.202 306 A CA -0.237 51.793 52.037 -0.012 0.000 0.837 306 A CB 0.455 19.391 19.000 -0.107 0.000 1.139 306 A HN 1.333 nan 8.150 nan 0.000 0.509 307 Y N -0.823 119.517 120.300 0.067 0.000 2.725 307 Y HA 0.696 5.165 4.550 -0.134 0.000 0.333 307 Y C -1.571 174.454 175.900 0.208 0.000 1.242 307 Y CA -1.801 56.390 58.100 0.153 0.000 1.059 307 Y CB 0.505 39.026 38.460 0.101 0.000 1.306 307 Y HN 0.494 nan 8.280 nan 0.000 0.454 308 D N 1.581 122.048 120.400 0.112 0.000 2.278 308 D HA 0.388 4.948 4.640 -0.133 0.000 0.245 308 D C -1.234 175.045 176.300 -0.036 0.000 1.052 308 D CA -0.299 53.657 54.000 -0.072 0.000 0.834 308 D CB 1.342 42.094 40.800 -0.080 0.000 1.194 308 D HN 0.622 nan 8.370 nan 0.000 0.481 309 D N 0.584 120.935 120.400 -0.083 0.000 2.592 309 D HA 0.146 4.706 4.640 -0.133 0.000 0.259 309 D C 0.875 177.137 176.300 -0.063 0.000 1.144 309 D CA -0.583 53.431 54.000 0.023 0.000 1.080 309 D CB 0.548 41.456 40.800 0.180 0.000 1.225 309 D HN 0.206 nan 8.370 nan 0.000 0.619 310 Q N -0.500 119.299 119.800 -0.003 0.000 2.096 310 Q HA -0.263 3.997 4.340 -0.133 0.000 0.208 310 Q C 1.771 177.765 176.000 -0.010 0.000 0.993 310 Q CA 2.142 57.943 55.803 -0.003 0.000 0.862 310 Q CB -0.094 28.674 28.738 0.049 0.000 0.915 310 Q HN 0.711 nan 8.270 nan 0.000 0.416 311 E N 0.077 120.275 120.200 -0.004 0.000 2.077 311 E HA -0.211 4.059 4.350 -0.133 0.000 0.193 311 E C 2.039 178.619 176.600 -0.033 0.000 0.989 311 E CA 1.567 57.959 56.400 -0.014 0.000 0.800 311 E CB 0.008 29.700 29.700 -0.013 0.000 0.746 311 E HN 0.386 nan 8.360 nan 0.000 0.452 312 S N 0.306 115.969 115.700 -0.061 0.000 2.387 312 S HA -0.128 4.262 4.470 -0.133 0.000 0.226 312 S C 2.263 176.824 174.600 -0.066 0.000 1.026 312 S CA 1.194 59.346 58.200 -0.081 0.000 0.972 312 S CB -0.598 62.524 63.200 -0.131 0.000 0.814 312 S HN 0.319 nan 8.310 nan 0.000 0.477 313 V N 0.313 120.190 119.914 -0.063 0.000 2.453 313 V HA 0.018 4.058 4.120 -0.133 0.000 0.247 313 V C 2.265 178.345 176.094 -0.023 0.000 1.048 313 V CA 1.548 63.821 62.300 -0.045 0.000 1.049 313 V CB -0.985 30.805 31.823 -0.054 0.000 0.672 313 V HN 0.365 nan 8.190 nan 0.000 0.457 314 K N 0.950 121.339 120.400 -0.019 0.000 2.057 314 K HA -0.175 4.065 4.320 -0.133 0.000 0.207 314 K C 2.344 178.945 176.600 0.002 0.000 1.049 314 K CA 1.728 58.011 56.287 -0.007 0.000 0.931 314 K CB -0.487 32.013 32.500 -0.001 0.000 0.714 314 K HN 0.681 nan 8.250 nan 0.000 0.440 315 N N 1.459 120.160 118.700 0.001 0.000 2.120 315 N HA -0.178 4.482 4.740 -0.133 0.000 0.188 315 N C 1.475 177.008 175.510 0.037 0.000 1.024 315 N CA 1.268 54.331 53.050 0.022 0.000 0.852 315 N CB 0.150 38.642 38.487 0.008 0.000 1.003 315 N HN 0.144 nan 8.380 nan 0.000 0.424 316 K N 0.421 120.822 120.400 0.002 0.000 2.097 316 K HA -0.021 4.219 4.320 -0.133 0.000 0.205 316 K C 2.140 178.783 176.600 0.071 0.000 1.050 316 K CA 1.105 57.404 56.287 0.019 0.000 0.938 316 K CB -0.100 32.389 32.500 -0.018 0.000 0.718 316 K HN 0.196 nan 8.250 nan 0.000 0.442 317 A N 1.599 124.432 122.820 0.020 0.000 1.933 317 A HA -0.165 4.075 4.320 -0.133 0.000 0.218 317 A C 2.016 179.575 177.584 -0.042 0.000 1.175 317 A CA 1.244 53.266 52.037 -0.025 0.000 0.628 317 A CB -0.339 18.631 19.000 -0.050 0.000 0.814 317 A HN 0.192 nan 8.150 nan 0.000 0.444 318 R N -2.166 118.337 120.500 0.004 0.000 2.096 318 R HA -0.146 4.114 4.340 -0.133 0.000 0.235 318 R C 2.157 178.480 176.300 0.039 0.000 1.127 318 R CA 1.635 57.738 56.100 0.006 0.000 0.968 318 R CB -0.541 29.782 30.300 0.037 0.000 0.861 318 R HN 0.728 nan 8.270 nan 0.000 0.440 319 Y N 2.333 122.619 120.300 -0.022 0.000 2.145 319 Y HA -0.246 4.223 4.550 -0.134 0.000 0.286 319 Y C 2.069 177.961 175.900 -0.013 0.000 1.145 319 Y CA 1.784 59.883 58.100 -0.002 0.000 1.148 319 Y CB -0.244 38.203 38.460 -0.020 0.000 0.981 319 Y HN 0.027 nan 8.280 nan 0.000 0.507 320 L N -0.374 120.862 121.223 0.021 0.000 2.156 320 L HA 0.008 4.268 4.340 -0.133 0.000 0.208 320 L C 1.904 178.697 176.870 -0.128 0.000 1.095 320 L CA 1.622 56.419 54.840 -0.072 0.000 0.770 320 L CB -0.912 41.170 42.059 0.039 0.000 0.914 320 L HN -0.060 nan 8.230 nan 0.000 0.439 321 K N 0.322 120.622 120.400 -0.166 0.000 2.057 321 K HA -0.067 4.173 4.320 -0.133 0.000 0.206 321 K C 1.909 178.485 176.600 -0.040 0.000 1.050 321 K CA 1.356 57.557 56.287 -0.142 0.000 0.935 321 K CB -0.355 31.995 32.500 -0.250 0.000 0.715 321 K HN 0.344 nan 8.250 nan 0.000 0.439 322 N N 0.939 119.579 118.700 -0.100 0.000 2.289 322 N HA -0.118 4.542 4.740 -0.133 0.000 0.184 322 N C 1.156 176.584 175.510 -0.136 0.000 1.016 322 N CA 0.972 53.964 53.050 -0.096 0.000 0.872 322 N CB 0.038 38.468 38.487 -0.096 0.000 0.973 322 N HN 0.189 nan 8.380 nan 0.000 0.433 323 R N 0.756 121.118 120.500 -0.229 0.000 2.334 323 R HA 0.152 4.412 4.340 -0.133 0.000 0.220 323 R C -0.091 176.167 176.300 -0.070 0.000 0.917 323 R CA -0.025 55.959 56.100 -0.194 0.000 1.073 323 R CB 0.134 30.230 30.300 -0.341 0.000 1.056 323 R HN 0.271 nan 8.270 nan 0.000 0.506 324 Q N 0.702 120.499 119.800 -0.005 0.000 2.475 324 Q HA -0.170 4.090 4.340 -0.133 0.000 0.280 324 Q C -0.462 175.589 176.000 0.086 0.000 1.234 324 Q CA 0.435 56.281 55.803 0.071 0.000 0.873 324 Q CB -1.609 27.146 28.738 0.029 0.000 1.256 324 Q HN 0.393 nan 8.270 nan 0.000 0.475 325 L N -1.032 120.247 121.223 0.093 0.000 2.476 325 L HA 0.226 4.486 4.340 -0.133 0.000 0.255 325 L C 1.722 178.698 176.870 0.177 0.000 1.218 325 L CA 0.582 55.482 54.840 0.100 0.000 0.819 325 L CB 0.091 42.194 42.059 0.073 0.000 1.119 325 L HN 0.295 nan 8.230 nan 0.000 0.485 326 A N 0.645 123.539 122.820 0.124 0.000 2.067 326 A HA 0.306 4.546 4.320 -0.133 0.000 0.219 326 A C 0.954 178.648 177.584 0.183 0.000 1.158 326 A CA 1.376 53.480 52.037 0.111 0.000 0.661 326 A CB -0.373 18.661 19.000 0.057 0.000 0.801 326 A HN 1.009 nan 8.150 nan 0.000 0.452 327 G N -2.929 105.974 108.800 0.171 0.000 2.368 327 G HA2 0.566 4.446 3.960 -0.133 0.000 0.269 327 G HA3 0.566 4.446 3.960 -0.133 0.000 0.269 327 G C -0.873 174.057 174.900 0.050 0.000 1.291 327 G CA -0.128 45.051 45.100 0.132 0.000 0.903 327 G HN 1.251 nan 8.290 nan 0.000 0.483 328 A N -0.457 122.379 122.820 0.026 0.000 2.380 328 A HA 0.878 5.118 4.320 -0.133 0.000 0.315 328 A C -0.273 177.349 177.584 0.063 0.000 1.101 328 A CA -0.477 51.591 52.037 0.052 0.000 0.771 328 A CB 1.899 20.923 19.000 0.040 0.000 1.287 328 A HN 1.499 nan 8.150 nan 0.000 0.436 329 M N 2.227 121.914 119.600 0.145 0.000 2.465 329 M HA 0.618 5.018 4.480 -0.133 0.000 0.316 329 M C -2.076 174.396 176.300 0.287 0.000 1.121 329 M CA -0.583 54.851 55.300 0.223 0.000 0.934 329 M CB 1.560 34.364 32.600 0.340 0.000 1.692 329 M HN 0.397 nan 8.290 nan 0.000 0.444 330 V N 5.206 125.294 119.914 0.289 0.000 2.448 330 V HA 0.452 4.492 4.120 -0.133 0.000 0.295 330 V C -1.229 175.095 176.094 0.384 0.000 1.025 330 V CA -0.600 61.862 62.300 0.270 0.000 0.859 330 V CB 2.015 33.926 31.823 0.146 0.000 0.988 330 V HN 0.856 nan 8.190 nan 0.000 0.431 331 W N 6.367 127.783 121.300 0.194 0.000 2.336 331 W HA 0.795 5.379 4.660 -0.128 0.000 0.315 331 W C -0.565 176.044 176.519 0.151 0.000 1.016 331 W CA -0.526 56.919 57.345 0.167 0.000 1.318 331 W CB 1.540 31.058 29.460 0.097 0.000 1.247 331 W HN 0.689 nan 8.180 nan 0.000 0.414 332 A N 4.974 127.747 122.820 -0.078 0.000 2.594 332 A HA 0.458 4.698 4.320 -0.133 0.000 0.291 332 A C 0.167 177.689 177.584 -0.103 0.000 1.105 332 A CA -0.649 51.155 52.037 -0.387 0.000 0.694 332 A CB 1.315 19.653 19.000 -1.103 0.000 1.291 332 A HN 0.580 nan 8.150 nan 0.000 0.410 333 L N -0.079 121.102 121.223 -0.070 0.000 2.079 333 L HA -0.196 4.064 4.340 -0.133 0.000 0.210 333 L C 1.932 178.916 176.870 0.191 0.000 1.081 333 L CA 2.388 57.319 54.840 0.151 0.000 0.752 333 L CB -0.495 41.630 42.059 0.111 0.000 0.896 333 L HN 0.997 nan 8.230 nan 0.000 0.433 334 D N -0.750 119.601 120.400 -0.082 0.000 2.371 334 D HA -0.124 4.436 4.640 -0.133 0.000 0.221 334 D C 1.804 178.204 176.300 0.168 0.000 0.986 334 D CA 0.663 54.552 54.000 -0.185 0.000 0.899 334 D CB -0.101 40.435 40.800 -0.439 0.000 0.902 334 D HN 0.330 nan 8.370 nan 0.000 0.530 335 L N -0.635 120.695 121.223 0.179 0.000 2.590 335 L HA 0.197 4.457 4.340 -0.133 0.000 0.227 335 L C 1.022 178.100 176.870 0.347 0.000 1.099 335 L CA -0.271 54.724 54.840 0.258 0.000 0.872 335 L CB -0.039 42.136 42.059 0.192 0.000 1.088 335 L HN 0.026 nan 8.230 nan 0.000 0.479 336 D N 0.602 121.227 120.400 0.375 0.000 2.384 336 D HA -0.060 4.500 4.640 -0.133 0.000 0.244 336 D C -0.228 176.306 176.300 0.390 0.000 1.251 336 D CA -0.054 54.180 54.000 0.391 0.000 0.961 336 D CB 0.875 41.928 40.800 0.422 0.000 1.116 336 D HN -0.131 nan 8.370 nan 0.000 0.484 337 D N 0.585 121.148 120.400 0.273 0.000 2.551 337 D HA 0.003 4.563 4.640 -0.133 0.000 0.223 337 D C 1.001 177.113 176.300 -0.313 0.000 1.144 337 D CA -0.337 53.669 54.000 0.009 0.000 1.025 337 D CB -0.992 39.870 40.800 0.103 0.000 1.085 337 D HN 0.329 nan 8.370 nan 0.000 0.506 338 F N 0.977 120.626 119.950 -0.501 0.000 2.293 338 F HA 0.071 4.520 4.527 -0.130 0.000 0.300 338 F C 1.762 177.178 175.800 -0.639 0.000 1.086 338 F CA 0.423 57.780 58.000 -1.070 0.000 1.375 338 F CB -0.319 38.251 39.000 -0.717 0.000 1.045 338 F HN 0.054 nan 8.300 nan 0.000 0.516 339 R N 0.636 120.579 120.500 -0.928 0.000 2.153 339 R HA 0.170 4.430 4.340 -0.133 0.000 0.218 339 R C 1.848 177.981 176.300 -0.278 0.000 1.072 339 R CA 0.768 56.549 56.100 -0.533 0.000 0.990 339 R CB -0.584 29.359 30.300 -0.594 0.000 0.889 339 R HN 0.590 nan 8.270 nan 0.000 0.452 340 G N 0.672 109.329 108.800 -0.239 0.000 2.159 340 G HA2 -0.299 3.581 3.960 -0.133 0.000 0.256 340 G HA3 -0.299 3.581 3.960 -0.133 0.000 0.256 340 G C 0.822 175.688 174.900 -0.057 0.000 0.977 340 G CA 0.875 45.914 45.100 -0.101 0.000 0.652 340 G HN 0.478 nan 8.290 nan 0.000 0.531 341 T N -3.237 111.274 114.554 -0.072 0.000 3.054 341 T HA 0.477 4.747 4.350 -0.133 0.000 0.255 341 T C 1.609 176.198 174.700 -0.185 0.000 1.035 341 T CA 0.773 62.789 62.100 -0.139 0.000 0.941 341 T CB -0.072 68.646 68.868 -0.250 0.000 1.026 341 T HN 0.147 nan 8.240 nan 0.000 0.533 342 F N 0.515 120.393 119.950 -0.120 0.000 2.656 342 F HA 0.358 4.804 4.527 -0.134 0.000 0.291 342 F C 1.929 177.708 175.800 -0.034 0.000 1.122 342 F CA -0.663 57.302 58.000 -0.059 0.000 1.427 342 F CB 0.162 39.138 39.000 -0.041 0.000 1.125 342 F HN 0.245 nan 8.300 nan 0.000 0.583 343 c N -0.133 118.542 118.600 0.125 0.000 2.855 343 c HA 0.519 5.009 4.570 -0.133 0.000 0.279 343 c C 1.816 175.938 174.090 0.053 0.000 1.270 343 c CA 0.091 56.454 56.329 0.056 0.000 1.702 343 c CB -0.883 41.661 42.510 0.057 0.000 1.949 343 c HN 0.725 nan 8.230 nan 0.000 0.618 344 G N 1.435 110.265 108.800 0.050 0.000 2.179 344 G HA2 -0.281 3.599 3.960 -0.133 0.000 0.257 344 G HA3 -0.281 3.599 3.960 -0.133 0.000 0.257 344 G C 0.439 175.360 174.900 0.034 0.000 1.010 344 G CA 0.671 45.794 45.100 0.040 0.000 0.736 344 G HN 0.655 nan 8.290 nan 0.000 0.513 345 Q N -1.140 118.683 119.800 0.039 0.000 2.164 345 Q HA 0.183 4.443 4.340 -0.133 0.000 0.226 345 Q C 0.986 177.003 176.000 0.029 0.000 0.813 345 Q CA 0.080 55.907 55.803 0.040 0.000 0.978 345 Q CB 0.576 29.350 28.738 0.061 0.000 1.149 345 Q HN 0.447 nan 8.270 nan 0.000 0.489 346 N N 1.158 119.868 118.700 0.016 0.000 2.705 346 N HA -0.200 4.460 4.740 -0.133 0.000 0.255 346 N C -1.718 173.803 175.510 0.019 0.000 1.008 346 N CA 0.362 53.414 53.050 0.004 0.000 0.742 346 N CB -0.799 37.687 38.487 -0.001 0.000 0.906 346 N HN 0.229 nan 8.380 nan 0.000 0.541 347 L N 0.627 121.868 121.223 0.031 0.000 2.441 347 L HA 0.539 4.799 4.340 -0.133 0.000 0.270 347 L C 0.133 177.034 176.870 0.051 0.000 0.973 347 L CA -0.359 54.514 54.840 0.054 0.000 0.842 347 L CB 1.359 43.463 42.059 0.075 0.000 1.239 347 L HN 0.253 nan 8.230 nan 0.000 0.406 348 T N 1.100 115.689 114.554 0.058 0.000 2.918 348 T HA 0.437 4.707 4.350 -0.133 0.000 0.302 348 T C 0.268 175.063 174.700 0.158 0.000 1.045 348 T CA -0.013 62.087 62.100 0.000 0.000 1.114 348 T CB 0.016 68.904 68.868 0.033 0.000 0.965 348 T HN 0.501 nan 8.240 nan 0.000 0.540 349 F N 1.015 121.045 119.950 0.133 0.000 2.891 349 F HA -0.113 4.335 4.527 -0.131 0.000 0.272 349 F C -1.211 174.658 175.800 0.116 0.000 1.004 349 F CA 0.195 58.279 58.000 0.139 0.000 0.938 349 F CB -1.825 37.245 39.000 0.117 0.000 0.939 349 F HN 0.551 nan 8.300 nan 0.000 0.833 350 P HA -0.185 nan 4.420 nan 0.000 0.216 350 P C 1.811 179.189 177.300 0.130 0.000 1.153 350 P CA 1.601 64.816 63.100 0.192 0.000 0.848 350 P CB 0.282 32.126 31.700 0.240 0.000 0.787 351 L N -0.797 120.474 121.223 0.080 0.000 2.044 351 L HA -0.080 4.180 4.340 -0.133 0.000 0.205 351 L C 2.647 179.542 176.870 0.042 0.000 1.075 351 L CA 1.883 56.702 54.840 -0.035 0.000 0.747 351 L CB -1.676 40.265 42.059 -0.197 0.000 0.903 351 L HN 0.002 nan 8.230 nan 0.000 0.435 352 T N -0.897 113.730 114.554 0.121 0.000 2.821 352 T HA -0.129 4.141 4.350 -0.133 0.000 0.267 352 T C 2.145 176.891 174.700 0.076 0.000 1.046 352 T CA 1.511 63.668 62.100 0.094 0.000 1.139 352 T CB -0.065 68.864 68.868 0.102 0.000 0.871 352 T HN 0.232 nan 8.240 nan 0.000 0.454 353 S N 1.450 117.222 115.700 0.121 0.000 2.383 353 S HA 0.000 4.390 4.470 -0.133 0.000 0.227 353 S C 2.588 177.227 174.600 0.065 0.000 1.026 353 S CA 0.850 59.109 58.200 0.098 0.000 0.981 353 S CB -0.505 62.775 63.200 0.135 0.000 0.818 353 S HN 0.592 nan 8.310 nan 0.000 0.472 354 A N 1.288 124.143 122.820 0.058 0.000 1.902 354 A HA -0.063 4.177 4.320 -0.133 0.000 0.217 354 A C 2.340 179.935 177.584 0.018 0.000 1.181 354 A CA 1.581 53.639 52.037 0.034 0.000 0.623 354 A CB -0.945 18.068 19.000 0.022 0.000 0.818 354 A HN 0.343 nan 8.150 nan 0.000 0.443 355 V N 0.403 120.327 119.914 0.015 0.000 2.295 355 V HA -0.296 3.744 4.120 -0.133 0.000 0.246 355 V C 2.554 178.648 176.094 0.001 0.000 1.049 355 V CA 2.425 64.726 62.300 0.003 0.000 1.024 355 V CB -0.713 31.116 31.823 0.010 0.000 0.648 355 V HN 0.722 nan 8.190 nan 0.000 0.447 356 K N -0.043 120.368 120.400 0.018 0.000 2.074 356 K HA -0.273 3.967 4.320 -0.133 0.000 0.209 356 K C 1.815 178.430 176.600 0.025 0.000 1.048 356 K CA 2.207 58.509 56.287 0.024 0.000 0.926 356 K CB -0.277 32.243 32.500 0.034 0.000 0.713 356 K HN 0.456 nan 8.250 nan 0.000 0.444 357 D N 0.141 120.556 120.400 0.025 0.000 2.144 357 D HA -0.116 4.444 4.640 -0.133 0.000 0.200 357 D C 1.964 178.272 176.300 0.013 0.000 0.978 357 D CA 0.904 54.919 54.000 0.024 0.000 0.833 357 D CB -0.101 40.715 40.800 0.028 0.000 0.961 357 D HN 0.057 nan 8.370 nan 0.000 0.470 358 V N 1.012 120.924 119.914 -0.003 0.000 2.358 358 V HA -0.168 3.872 4.120 -0.133 0.000 0.246 358 V C 2.598 178.661 176.094 -0.052 0.000 1.047 358 V CA 0.919 63.205 62.300 -0.022 0.000 1.035 358 V CB -0.382 31.423 31.823 -0.031 0.000 0.658 358 V HN 0.204 nan 8.190 nan 0.000 0.452 359 L N 0.228 121.408 121.223 -0.070 0.000 2.127 359 L HA -0.182 4.078 4.340 -0.133 0.000 0.211 359 L C 2.571 179.467 176.870 0.044 0.000 1.089 359 L CA 1.577 56.346 54.840 -0.119 0.000 0.757 359 L CB -0.679 41.345 42.059 -0.057 0.000 0.899 359 L HN 0.386 nan 8.230 nan 0.000 0.434 360 A N -0.846 122.008 122.820 0.057 0.000 2.119 360 A HA -0.047 4.193 4.320 -0.133 0.000 0.216 360 A C 0.959 178.585 177.584 0.069 0.000 1.152 360 A CA 0.276 52.362 52.037 0.081 0.000 0.708 360 A CB -0.267 18.768 19.000 0.058 0.000 0.805 360 A HN 0.359 nan 8.150 nan 0.000 0.460 361 E N -0.544 119.683 120.200 0.045 0.000 2.398 361 E HA 0.494 4.764 4.350 -0.133 0.000 0.263 361 E C -0.032 176.603 176.600 0.057 0.000 1.046 361 E CA 0.326 56.749 56.400 0.039 0.000 0.908 361 E CB 0.694 30.406 29.700 0.020 0.000 0.963 361 E HN 0.513 nan 8.360 nan 0.000 0.431 362 A N 0.000 122.849 122.820 0.049 0.000 2.254 362 A HA 0.000 4.240 4.320 -0.133 0.000 0.244 362 A CA 0.000 52.067 52.037 0.050 0.000 0.836 362 A CB 0.000 19.042 19.000 0.070 0.000 0.831 362 A HN 0.000 nan 8.150 nan 0.000 0.486