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 3k2b_1_A DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDIIA INDTGXGVKQ ASHLLKYDST DATA SEQUENCE LGIFDADVKP GETAISVDGK IIQVVSNRNP SLLPWKELGI DIVIEGTGVF DATA SEQUENCE VDREGAGKHI EAGAKKVIIT APKGDIPTYV VGVNADAYSH DEPIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE ALNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RDSAEKELKG ILDVCDEPLV SVDFRCSDFS TTIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NNWK 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.483 176.600 -0.195 0.000 0.988 0 K CA 0.000 56.202 56.287 -0.142 0.000 0.838 0 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 1 L N 3.354 124.405 121.223 -0.285 0.000 2.499 1 L HA 0.194 4.534 4.340 0.000 0.000 0.273 1 L C 0.308 177.023 176.870 -0.258 0.000 1.195 1 L CA 0.575 55.184 54.840 -0.385 0.000 0.882 1 L CB 0.333 42.022 42.059 -0.617 0.000 1.133 1 L HN 0.384 nan 8.230 nan 0.000 0.483 2 K N 2.156 122.419 120.400 -0.228 0.000 2.349 2 K HA 0.370 4.690 4.320 0.000 0.000 0.288 2 K C -0.638 175.849 176.600 -0.189 0.000 1.058 2 K CA -0.252 55.937 56.287 -0.164 0.000 0.953 2 K CB 0.775 33.199 32.500 -0.127 0.000 0.997 2 K HN 0.289 nan 8.250 nan 0.000 0.477 3 V N 2.225 122.049 119.914 -0.149 0.000 2.630 3 V HA 0.652 4.772 4.120 0.000 0.000 0.305 3 V C -0.336 175.643 176.094 -0.192 0.000 1.046 3 V CA -0.800 61.408 62.300 -0.154 0.000 0.934 3 V CB 1.686 33.489 31.823 -0.034 0.000 1.003 3 V HN 0.873 nan 8.190 nan 0.000 0.451 4 A N 4.913 127.547 122.820 -0.310 0.000 2.374 4 A HA 0.849 5.169 4.320 0.000 0.000 0.305 4 A C -0.960 176.470 177.584 -0.256 0.000 1.053 4 A CA -0.526 51.281 52.037 -0.383 0.000 0.726 4 A CB 0.993 19.419 19.000 -0.958 0.000 1.229 4 A HN 0.724 nan 8.150 nan 0.000 0.431 5 I N 2.252 122.776 120.570 -0.077 0.000 2.330 5 I HA 0.234 4.404 4.170 0.000 0.000 0.289 5 I C -0.248 175.933 176.117 0.106 0.000 1.001 5 I CA -0.481 60.821 61.300 0.004 0.000 1.193 5 I CB 1.551 39.658 38.000 0.178 0.000 1.345 5 I HN 0.650 nan 8.210 nan 0.000 0.461 6 N N 5.014 123.770 118.700 0.093 0.000 2.558 6 N HA 0.558 5.298 4.740 0.000 0.000 0.242 6 N C -0.195 175.454 175.510 0.232 0.000 0.979 6 N CA -0.044 53.143 53.050 0.229 0.000 0.931 6 N CB 1.138 39.807 38.487 0.303 0.000 1.122 6 N HN 0.826 nan 8.380 nan 0.000 0.508 7 G N 2.908 111.861 108.800 0.256 0.000 2.905 7 G HA2 -0.198 3.762 3.960 0.000 0.000 0.210 7 G HA3 -0.198 3.762 3.960 0.000 0.000 0.210 7 G C -0.296 174.760 174.900 0.260 0.000 0.991 7 G CA -0.836 44.403 45.100 0.232 0.000 1.210 7 G HN 0.476 nan 8.290 nan 0.000 0.602 8 F N 2.467 122.475 119.950 0.096 0.000 2.706 8 F HA 0.351 4.878 4.527 0.000 0.000 0.315 8 F C 1.490 177.336 175.800 0.075 0.000 1.286 8 F CA 0.479 58.529 58.000 0.084 0.000 1.424 8 F CB -0.465 38.587 39.000 0.087 0.000 1.262 8 F HN 0.494 nan 8.300 nan 0.000 0.547 9 G N 0.716 109.544 108.800 0.048 0.000 2.580 9 G HA2 0.038 3.998 3.960 0.000 0.000 0.225 9 G HA3 0.038 3.998 3.960 0.000 0.000 0.225 9 G C 1.334 176.182 174.900 -0.086 0.000 1.521 9 G CA -0.296 44.801 45.100 -0.005 0.000 1.068 9 G HN 0.130 nan 8.290 nan 0.000 0.564 10 R N -0.766 119.717 120.500 -0.029 0.000 2.062 10 R HA 0.002 4.342 4.340 0.000 0.000 0.231 10 R C 2.508 178.798 176.300 -0.018 0.000 1.136 10 R CA 0.693 56.777 56.100 -0.025 0.000 0.948 10 R CB -1.004 29.308 30.300 0.020 0.000 0.845 10 R HN 0.388 nan 8.270 nan 0.000 0.430 11 I N 0.254 120.836 120.570 0.021 0.000 2.315 11 I HA -0.096 4.074 4.170 0.000 0.000 0.248 11 I C 2.387 178.540 176.117 0.060 0.000 1.117 11 I CA 1.383 62.724 61.300 0.069 0.000 1.404 11 I CB -1.814 36.246 38.000 0.100 0.000 1.071 11 I HN 0.203 nan 8.210 nan 0.000 0.419 12 G N 1.069 109.879 108.800 0.017 0.000 2.446 12 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 12 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 12 G C 1.891 176.750 174.900 -0.068 0.000 1.168 12 G CA 0.368 45.495 45.100 0.046 0.000 0.771 12 G HN 0.313 nan 8.290 nan 0.000 0.551 13 R N 0.065 120.332 120.500 -0.387 0.000 2.090 13 R HA 0.032 4.372 4.340 0.000 0.000 0.228 13 R C 2.323 178.471 176.300 -0.252 0.000 1.110 13 R CA 0.813 56.573 56.100 -0.565 0.000 0.973 13 R CB -0.351 29.537 30.300 -0.687 0.000 0.869 13 R HN 0.303 nan 8.270 nan 0.000 0.440 14 N N 0.556 119.181 118.700 -0.125 0.000 2.188 14 N HA -0.155 4.585 4.740 0.000 0.000 0.184 14 N C 1.629 177.028 175.510 -0.185 0.000 1.018 14 N CA 0.965 53.957 53.050 -0.098 0.000 0.858 14 N CB -0.131 38.353 38.487 -0.006 0.000 0.989 14 N HN 0.090 nan 8.380 nan 0.000 0.426 15 F N 2.160 121.992 119.950 -0.197 0.000 2.095 15 F HA -0.122 4.405 4.527 0.000 0.000 0.298 15 F C 2.293 178.000 175.800 -0.155 0.000 1.104 15 F CA 1.019 58.910 58.000 -0.181 0.000 1.232 15 F CB -0.556 38.392 39.000 -0.087 0.000 0.987 15 F HN -0.056 nan 8.300 nan 0.000 0.475 16 L N 0.665 121.841 121.223 -0.077 0.000 2.046 16 L HA -0.144 4.196 4.340 0.000 0.000 0.208 16 L C 1.139 177.886 176.870 -0.206 0.000 1.077 16 L CA 1.116 55.887 54.840 -0.116 0.000 0.747 16 L CB -0.339 41.792 42.059 0.120 0.000 0.896 16 L HN 0.011 nan 8.230 nan 0.000 0.432 17 R N -0.458 119.871 120.500 -0.285 0.000 3.641 17 R HA -0.023 4.317 4.340 0.000 0.000 0.189 17 R C 0.375 176.608 176.300 -0.111 0.000 1.706 17 R CA 0.574 56.534 56.100 -0.234 0.000 1.311 17 R CB -0.540 29.591 30.300 -0.281 0.000 1.330 17 R HN 0.411 nan 8.270 nan 0.000 0.727 18 H N -0.362 118.632 119.070 -0.127 0.000 4.668 18 H HA -0.202 4.354 4.556 0.000 0.000 0.095 18 H C 1.359 176.717 175.328 0.051 0.000 0.599 18 H CA 1.680 57.743 56.048 0.026 0.000 1.148 18 H CB -1.185 28.704 29.762 0.212 0.000 0.502 18 H HN 0.600 nan 8.280 nan 0.000 0.702 19 G N 1.182 110.043 108.800 0.103 0.000 2.985 19 G HA2 0.072 4.032 3.960 0.000 0.000 0.209 19 G HA3 0.072 4.032 3.960 0.000 0.000 0.209 19 G C 0.559 175.450 174.900 -0.016 0.000 1.165 19 G CA 0.075 45.221 45.100 0.078 0.000 0.776 19 G HN 0.200 nan 8.290 nan 0.000 0.541 20 R N 0.580 121.038 120.500 -0.071 0.000 2.615 20 R HA 0.442 4.782 4.340 0.000 0.000 0.270 20 R C -0.254 175.993 176.300 -0.088 0.000 1.081 20 R CA -0.026 56.026 56.100 -0.081 0.000 1.154 20 R CB 0.630 30.865 30.300 -0.109 0.000 1.063 20 R HN 0.111 nan 8.270 nan 0.000 0.519 21 K N 0.761 121.119 120.400 -0.070 0.000 2.270 21 K HA 0.122 4.442 4.320 0.000 0.000 0.255 21 K C -0.855 175.708 176.600 -0.062 0.000 0.936 21 K CA -0.641 55.606 56.287 -0.067 0.000 0.809 21 K CB 1.137 33.607 32.500 -0.050 0.000 1.131 21 K HN 0.513 nan 8.250 nan 0.000 0.427 22 D N 1.343 121.706 120.400 -0.062 0.000 2.848 22 D HA -0.165 4.475 4.640 0.000 0.000 0.245 22 D C -1.096 175.167 176.300 -0.062 0.000 1.122 22 D CA 0.622 54.588 54.000 -0.056 0.000 0.769 22 D CB -0.586 40.188 40.800 -0.044 0.000 1.025 22 D HN 0.371 nan 8.370 nan 0.000 0.423 23 S N 1.140 116.796 115.700 -0.073 0.000 2.525 23 S HA 0.626 5.096 4.470 0.000 0.000 0.278 23 S C -1.586 172.967 174.600 -0.078 0.000 1.234 23 S CA -1.218 56.934 58.200 -0.081 0.000 1.058 23 S CB 1.482 64.624 63.200 -0.097 0.000 0.983 23 S HN 0.117 nan 8.310 nan 0.000 0.495 24 P HA 0.215 nan 4.420 nan 0.000 0.245 24 P C -0.577 176.657 177.300 -0.109 0.000 1.212 24 P CA 0.379 63.427 63.100 -0.087 0.000 0.774 24 P CB -0.004 31.648 31.700 -0.079 0.000 0.999 25 L N -0.450 120.714 121.223 -0.098 0.000 2.334 25 L HA 0.587 4.927 4.340 0.000 0.000 0.272 25 L C -0.240 176.581 176.870 -0.082 0.000 1.020 25 L CA -0.792 53.990 54.840 -0.097 0.000 0.812 25 L CB 1.475 43.493 42.059 -0.068 0.000 1.264 25 L HN -0.272 nan 8.230 nan 0.000 0.439 26 D N 1.771 122.126 120.400 -0.076 0.000 2.479 26 D HA 0.360 5.000 4.640 0.000 0.000 0.246 26 D C -0.828 175.450 176.300 -0.037 0.000 1.336 26 D CA -0.264 53.704 54.000 -0.054 0.000 0.967 26 D CB 1.083 41.845 40.800 -0.063 0.000 1.275 26 D HN 0.287 nan 8.370 nan 0.000 0.577 27 I N 5.395 125.964 120.570 -0.001 0.000 2.379 27 I HA 0.203 4.373 4.170 0.000 0.000 0.290 27 I C 1.155 177.280 176.117 0.014 0.000 1.063 27 I CA -0.126 61.192 61.300 0.029 0.000 1.351 27 I CB 0.758 38.812 38.000 0.090 0.000 1.410 27 I HN 0.538 nan 8.210 nan 0.000 0.505 28 I N 3.393 123.955 120.570 -0.014 0.000 3.966 28 I HA 0.684 4.854 4.170 0.000 0.000 0.324 28 I C 0.122 176.241 176.117 0.003 0.000 1.517 28 I CA -0.245 61.051 61.300 -0.006 0.000 1.117 28 I CB 0.540 38.531 38.000 -0.014 0.000 1.190 28 I HN 0.468 nan 8.210 nan 0.000 0.466 29 A N 1.463 124.280 122.820 -0.005 0.000 2.577 29 A HA 0.811 5.131 4.320 0.000 0.000 0.297 29 A C -1.453 176.148 177.584 0.029 0.000 1.060 29 A CA -0.348 51.713 52.037 0.040 0.000 0.697 29 A CB 1.357 20.417 19.000 0.101 0.000 1.281 29 A HN 0.270 nan 8.150 nan 0.000 0.402 30 I N 1.685 122.271 120.570 0.025 0.000 2.533 30 I HA 0.427 4.597 4.170 0.000 0.000 0.290 30 I C -0.670 175.480 176.117 0.055 0.000 1.056 30 I CA -0.670 60.600 61.300 -0.050 0.000 1.057 30 I CB 2.507 40.262 38.000 -0.408 0.000 1.240 30 I HN 0.697 nan 8.210 nan 0.000 0.423 31 N N 4.034 122.823 118.700 0.148 0.000 2.352 31 N HA 0.544 5.284 4.740 0.000 0.000 0.291 31 N C -1.536 174.076 175.510 0.170 0.000 1.040 31 N CA -0.242 52.910 53.050 0.171 0.000 0.864 31 N CB 1.994 40.643 38.487 0.271 0.000 1.440 31 N HN 0.690 nan 8.380 nan 0.000 0.483 32 D N -0.711 119.767 120.400 0.131 0.000 2.921 32 D HA 0.363 5.003 4.640 0.000 0.000 0.329 32 D C -0.373 175.995 176.300 0.114 0.000 1.293 32 D CA -0.313 53.780 54.000 0.156 0.000 0.964 32 D CB 1.172 42.087 40.800 0.193 0.000 1.435 32 D HN 0.389 nan 8.370 nan 0.000 0.548 33 T N -1.661 112.959 114.554 0.110 0.000 3.214 33 T HA 0.596 4.946 4.350 0.000 0.000 0.264 33 T C 0.614 175.358 174.700 0.074 0.000 1.012 33 T CA -0.136 62.013 62.100 0.081 0.000 0.901 33 T CB -0.039 68.874 68.868 0.074 0.000 1.070 33 T HN 0.342 nan 8.240 nan 0.000 0.561 37 V N 0.386 120.315 119.914 0.025 0.000 2.511 37 V HA -0.265 3.855 4.120 0.000 0.000 0.257 37 V C 2.820 178.955 176.094 0.068 0.000 1.088 37 V CA 2.872 65.192 62.300 0.033 0.000 1.098 37 V CB -0.611 31.229 31.823 0.028 0.000 0.674 37 V HN 0.804 nan 8.190 nan 0.000 0.470 38 K N -0.262 120.179 120.400 0.068 0.000 1.963 38 K HA -0.265 4.055 4.320 0.000 0.000 0.216 38 K C 2.329 179.007 176.600 0.131 0.000 1.045 38 K CA 2.000 58.334 56.287 0.080 0.000 0.954 38 K CB -0.191 32.341 32.500 0.053 0.000 0.732 38 K HN 0.340 nan 8.250 nan 0.000 0.442 39 Q N 0.343 120.225 119.800 0.138 0.000 2.045 39 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 39 Q C 2.010 178.167 176.000 0.261 0.000 0.991 39 Q CA 2.115 58.037 55.803 0.197 0.000 0.851 39 Q CB -0.772 28.073 28.738 0.177 0.000 0.911 39 Q HN 0.506 nan 8.270 nan 0.000 0.418 40 A N 0.068 123.030 122.820 0.236 0.000 1.881 40 A HA -0.341 3.979 4.320 0.000 0.000 0.219 40 A C 2.317 180.082 177.584 0.303 0.000 1.215 40 A CA 2.643 54.845 52.037 0.275 0.000 0.648 40 A CB -1.403 17.600 19.000 0.005 0.000 0.832 40 A HN 0.406 nan 8.150 nan 0.000 0.455 41 S N -1.944 113.880 115.700 0.206 0.000 2.348 41 S HA -0.237 4.233 4.470 0.000 0.000 0.221 41 S C 2.034 176.778 174.600 0.239 0.000 1.033 41 S CA 1.803 60.122 58.200 0.198 0.000 1.010 41 S CB -0.543 62.749 63.200 0.154 0.000 0.891 41 S HN 0.788 nan 8.310 nan 0.000 0.442 42 H N 0.890 120.067 119.070 0.179 0.000 2.353 42 H HA 0.119 4.676 4.556 0.000 0.000 0.300 42 H C 1.765 177.241 175.328 0.247 0.000 1.090 42 H CA 2.025 58.210 56.048 0.230 0.000 1.327 42 H CB -0.287 29.595 29.762 0.200 0.000 1.383 42 H HN 0.359 nan 8.280 nan 0.000 0.508 43 L N -0.066 121.275 121.223 0.196 0.000 2.492 43 L HA -0.012 4.328 4.340 0.000 0.000 0.223 43 L C 1.848 178.730 176.870 0.020 0.000 1.132 43 L CA 0.192 55.085 54.840 0.089 0.000 0.850 43 L CB -0.059 42.082 42.059 0.135 0.000 0.966 43 L HN 0.319 nan 8.230 nan 0.000 0.454 44 L N -0.129 121.143 121.223 0.081 0.000 2.249 44 L HA -0.043 4.297 4.340 0.000 0.000 0.207 44 L C 2.284 179.141 176.870 -0.022 0.000 1.090 44 L CA 1.600 56.449 54.840 0.014 0.000 0.802 44 L CB -0.304 41.887 42.059 0.219 0.000 0.947 44 L HN -0.043 nan 8.230 nan 0.000 0.453 45 K N -0.667 119.715 120.400 -0.031 0.000 2.067 45 K HA -0.013 4.307 4.320 0.000 0.000 0.203 45 K C -0.340 176.014 176.600 -0.410 0.000 1.048 45 K CA 1.125 57.290 56.287 -0.204 0.000 0.954 45 K CB -0.247 32.025 32.500 -0.379 0.000 0.737 45 K HN 0.291 nan 8.250 nan 0.000 0.444 46 Y N 0.996 121.226 120.300 -0.116 0.000 2.331 46 Y HA 0.361 4.911 4.550 0.000 0.000 0.338 46 Y C -0.733 175.108 175.900 -0.097 0.000 0.992 46 Y CA -1.278 56.742 58.100 -0.132 0.000 1.121 46 Y CB 1.453 39.751 38.460 -0.270 0.000 1.184 46 Y HN -0.004 nan 8.280 nan 0.000 0.469 47 D N 1.277 121.729 120.400 0.087 0.000 2.686 47 D HA 0.175 4.815 4.640 0.000 0.000 0.249 47 D C -0.027 176.301 176.300 0.048 0.000 1.260 47 D CA -0.156 53.868 54.000 0.041 0.000 0.910 47 D CB 1.827 42.627 40.800 0.000 0.000 1.323 47 D HN 0.523 nan 8.370 nan 0.000 0.561 48 S N 1.566 117.294 115.700 0.047 0.000 2.500 48 S HA -0.072 4.398 4.470 0.000 0.000 0.239 48 S C 1.494 176.109 174.600 0.024 0.000 0.989 48 S CA 0.989 59.213 58.200 0.041 0.000 0.951 48 S CB 0.319 63.547 63.200 0.047 0.000 0.759 48 S HN 0.540 nan 8.310 nan 0.000 0.523 49 T N 0.958 115.522 114.554 0.017 0.000 3.056 49 T HA 0.322 4.672 4.350 0.000 0.000 0.243 49 T C 1.491 176.182 174.700 -0.016 0.000 0.995 49 T CA 0.078 62.179 62.100 0.001 0.000 1.091 49 T CB 0.022 68.896 68.868 0.009 0.000 0.990 49 T HN 0.194 nan 8.240 nan 0.000 0.464 50 L N 0.556 121.774 121.223 -0.009 0.000 2.416 50 L HA 0.389 4.729 4.340 0.000 0.000 0.216 50 L C 1.417 178.269 176.870 -0.031 0.000 1.098 50 L CA 0.229 55.048 54.840 -0.035 0.000 0.840 50 L CB -0.326 41.732 42.059 -0.002 0.000 0.981 50 L HN 0.490 nan 8.230 nan 0.000 0.462 51 G N 0.548 109.349 108.800 0.002 0.000 2.685 51 G HA2 -0.208 3.752 3.960 0.000 0.000 0.387 51 G HA3 -0.208 3.752 3.960 0.000 0.000 0.387 51 G C -0.410 174.513 174.900 0.038 0.000 1.324 51 G CA -0.785 44.327 45.100 0.021 0.000 0.878 51 G HN 0.010 nan 8.290 nan 0.000 0.527 52 I N 0.662 121.258 120.570 0.043 0.000 2.517 52 I HA 0.190 4.360 4.170 0.000 0.000 0.285 52 I C 0.817 176.963 176.117 0.048 0.000 1.106 52 I CA -0.288 61.010 61.300 -0.003 0.000 1.402 52 I CB 0.404 38.396 38.000 -0.014 0.000 1.399 52 I HN 0.427 nan 8.210 nan 0.000 0.535 53 F N 7.040 126.893 119.950 -0.161 0.000 2.541 53 F HA -0.018 4.509 4.527 0.000 0.000 0.378 53 F C 1.005 176.734 175.800 -0.118 0.000 1.068 53 F CA -0.763 57.162 58.000 -0.125 0.000 1.199 53 F CB 0.032 38.944 39.000 -0.146 0.000 1.091 53 F HN 0.429 nan 8.300 nan 0.000 0.555 54 D N 5.361 125.674 120.400 -0.146 0.000 2.745 54 D HA 0.349 4.989 4.640 0.000 0.000 0.229 54 D C -0.755 175.237 176.300 -0.514 0.000 1.088 54 D CA 0.343 54.194 54.000 -0.249 0.000 1.054 54 D CB -0.672 40.069 40.800 -0.099 0.000 1.132 54 D HN 0.619 nan 8.370 nan 0.000 0.464 55 A N 1.454 123.851 122.820 -0.705 0.000 2.594 55 A HA 0.422 4.742 4.320 0.000 0.000 0.295 55 A C -1.079 176.275 177.584 -0.384 0.000 1.071 55 A CA -0.930 50.698 52.037 -0.682 0.000 0.685 55 A CB 1.107 19.285 19.000 -1.371 0.000 1.285 55 A HN 0.116 nan 8.150 nan 0.000 0.405 56 D N 1.683 121.949 120.400 -0.223 0.000 2.383 56 D HA 0.386 5.026 4.640 0.000 0.000 0.245 56 D C -0.283 175.967 176.300 -0.084 0.000 1.263 56 D CA 0.489 54.418 54.000 -0.119 0.000 0.936 56 D CB 0.673 41.433 40.800 -0.066 0.000 1.053 56 D HN 0.193 nan 8.370 nan 0.000 0.507 57 V N 3.671 123.545 119.914 -0.066 0.000 2.394 57 V HA 0.501 4.621 4.120 0.000 0.000 0.282 57 V C 0.287 176.399 176.094 0.030 0.000 1.031 57 V CA -0.519 61.787 62.300 0.009 0.000 0.881 57 V CB 1.085 32.945 31.823 0.061 0.000 0.982 57 V HN 0.516 nan 8.190 nan 0.000 0.451 58 K N 5.351 125.779 120.400 0.046 0.000 2.610 58 K HA 0.571 4.891 4.320 0.000 0.000 0.278 58 K C -3.272 173.359 176.600 0.052 0.000 0.964 58 K CA -1.429 54.891 56.287 0.054 0.000 0.859 58 K CB 2.368 34.891 32.500 0.039 0.000 1.434 58 K HN 0.306 nan 8.250 nan 0.000 0.410 59 P HA -0.007 nan 4.420 nan 0.000 0.317 59 P C 0.623 177.943 177.300 0.033 0.000 1.316 59 P CA 0.464 63.590 63.100 0.045 0.000 0.744 59 P CB -0.293 31.436 31.700 0.048 0.000 1.521 60 G N -0.102 108.709 108.800 0.018 0.000 2.517 60 G HA2 -0.263 3.697 3.960 0.000 0.000 1.025 60 G HA3 -0.263 3.697 3.960 0.000 0.000 1.025 60 G C 0.411 175.322 174.900 0.017 0.000 1.404 60 G CA 0.338 45.447 45.100 0.016 0.000 0.914 60 G HN 0.636 nan 8.290 nan 0.000 0.540 61 E N -1.408 118.801 120.200 0.015 0.000 2.499 61 E HA 0.220 4.570 4.350 0.000 0.000 0.199 61 E C 0.980 177.588 176.600 0.013 0.000 1.016 61 E CA 0.373 56.783 56.400 0.015 0.000 0.933 61 E CB 0.561 30.269 29.700 0.013 0.000 1.050 61 E HN 0.319 nan 8.360 nan 0.000 0.462 62 T N -0.357 114.205 114.554 0.012 0.000 3.332 62 T HA 0.484 4.834 4.350 0.000 0.000 0.304 62 T C -0.663 174.043 174.700 0.009 0.000 0.971 62 T CA 0.224 62.330 62.100 0.010 0.000 0.954 62 T CB 0.493 69.367 68.868 0.010 0.000 1.175 62 T HN 0.197 nan 8.240 nan 0.000 0.519 63 A N 1.011 123.836 122.820 0.009 0.000 2.536 63 A HA 0.835 5.155 4.320 0.000 0.000 0.293 63 A C -1.856 175.734 177.584 0.009 0.000 1.119 63 A CA -0.897 51.143 52.037 0.006 0.000 0.654 63 A CB 0.790 19.798 19.000 0.013 0.000 1.291 63 A HN 0.562 nan 8.150 nan 0.000 0.439 64 I N -2.152 118.423 120.570 0.008 0.000 3.074 64 I HA 0.851 5.021 4.170 0.000 0.000 0.310 64 I C -0.395 175.740 176.117 0.029 0.000 1.153 64 I CA -0.729 60.585 61.300 0.022 0.000 0.993 64 I CB 2.494 40.510 38.000 0.026 0.000 1.237 64 I HN 0.777 nan 8.210 nan 0.000 0.443 65 S N 2.397 118.119 115.700 0.036 0.000 2.519 65 S HA 0.770 5.240 4.470 0.000 0.000 0.309 65 S C -0.812 173.813 174.600 0.042 0.000 1.100 65 S CA -0.621 57.600 58.200 0.036 0.000 1.059 65 S CB 1.626 64.842 63.200 0.026 0.000 1.008 65 S HN 0.553 nan 8.310 nan 0.000 0.478 66 V N 3.067 123.014 119.914 0.055 0.000 2.304 66 V HA 0.386 4.506 4.120 0.000 0.000 0.278 66 V C -0.630 175.496 176.094 0.053 0.000 1.018 66 V CA -0.556 61.776 62.300 0.053 0.000 0.814 66 V CB 0.319 32.211 31.823 0.114 0.000 1.021 66 V HN 1.060 nan 8.190 nan 0.000 0.440 67 D N 4.509 124.913 120.400 0.006 0.000 2.699 67 D HA -0.180 4.460 4.640 0.000 0.000 0.239 67 D C 1.370 177.684 176.300 0.024 0.000 1.136 67 D CA 1.815 55.824 54.000 0.016 0.000 0.668 67 D CB -1.135 39.707 40.800 0.070 0.000 1.060 67 D HN 1.237 nan 8.370 nan 0.000 0.429 68 G N -0.356 108.455 108.800 0.017 0.000 2.396 68 G HA2 -0.417 3.543 3.960 0.000 0.000 0.242 68 G HA3 -0.417 3.543 3.960 0.000 0.000 0.242 68 G C 0.506 175.420 174.900 0.023 0.000 1.069 68 G CA 0.592 45.701 45.100 0.016 0.000 0.633 68 G HN 0.511 nan 8.290 nan 0.000 0.517 69 K N 1.405 121.826 120.400 0.035 0.000 2.382 69 K HA 0.360 4.680 4.320 0.000 0.000 0.286 69 K C 0.492 177.115 176.600 0.039 0.000 1.062 69 K CA -0.137 56.173 56.287 0.037 0.000 1.000 69 K CB -0.082 32.451 32.500 0.054 0.000 0.954 69 K HN 0.393 nan 8.250 nan 0.000 0.470 70 I N 5.930 126.516 120.570 0.028 0.000 2.395 70 I HA 0.198 4.368 4.170 0.000 0.000 0.289 70 I C 0.333 176.465 176.117 0.025 0.000 1.023 70 I CA -0.368 60.947 61.300 0.026 0.000 1.350 70 I CB 0.831 38.843 38.000 0.020 0.000 1.409 70 I HN 0.522 nan 8.210 nan 0.000 0.507 71 I N 5.816 126.400 120.570 0.023 0.000 2.466 71 I HA 0.283 4.453 4.170 0.000 0.000 0.289 71 I C -0.299 175.822 176.117 0.006 0.000 1.026 71 I CA -0.652 60.658 61.300 0.016 0.000 1.078 71 I CB 1.358 39.368 38.000 0.016 0.000 1.249 71 I HN 0.493 nan 8.210 nan 0.000 0.429 72 Q N 4.247 124.059 119.800 0.020 0.000 2.428 72 Q HA 0.246 4.586 4.340 0.000 0.000 0.276 72 Q C -1.010 174.994 176.000 0.008 0.000 1.059 72 Q CA 0.412 56.232 55.803 0.028 0.000 0.923 72 Q CB 1.094 29.871 28.738 0.065 0.000 1.283 72 Q HN 0.521 nan 8.270 nan 0.000 0.447 73 V N 3.635 123.550 119.914 0.002 0.000 2.380 73 V HA 0.307 4.427 4.120 0.000 0.000 0.272 73 V C -0.434 175.662 176.094 0.002 0.000 1.011 73 V CA -0.703 61.582 62.300 -0.026 0.000 0.826 73 V CB 1.038 32.832 31.823 -0.050 0.000 1.040 73 V HN 0.633 nan 8.190 nan 0.000 0.441 74 V N 2.148 122.077 119.914 0.026 0.000 3.262 74 V HA 0.860 4.980 4.120 0.000 0.000 0.313 74 V C 0.246 176.344 176.094 0.006 0.000 1.070 74 V CA -0.038 62.267 62.300 0.008 0.000 1.049 74 V CB 2.103 33.917 31.823 -0.016 0.000 1.157 74 V HN 0.754 nan 8.190 nan 0.000 0.454 75 S N 2.367 118.060 115.700 -0.012 0.000 2.488 75 S HA 0.410 4.880 4.470 0.000 0.000 0.151 75 S C -0.954 173.642 174.600 -0.008 0.000 1.401 75 S CA -0.517 57.687 58.200 0.006 0.000 1.221 75 S CB -0.685 62.525 63.200 0.016 0.000 1.407 75 S HN 1.146 nan 8.310 nan 0.000 0.406 76 N N 1.345 120.033 118.700 -0.020 0.000 2.430 76 N HA 0.392 5.132 4.740 0.000 0.000 0.290 76 N C 0.636 176.147 175.510 0.001 0.000 1.063 76 N CA -0.704 52.326 53.050 -0.034 0.000 0.883 76 N CB 1.054 39.483 38.487 -0.098 0.000 1.465 76 N HN 0.366 nan 8.380 nan 0.000 0.493 77 R N 1.211 121.735 120.500 0.040 0.000 2.357 77 R HA -0.014 4.326 4.340 0.000 0.000 0.202 77 R C -0.162 176.217 176.300 0.132 0.000 1.047 77 R CA 0.383 56.551 56.100 0.113 0.000 1.034 77 R CB -0.505 29.858 30.300 0.104 0.000 0.875 77 R HN 0.398 nan 8.270 nan 0.000 0.473 78 N N 0.525 119.222 118.700 -0.005 0.000 2.626 78 N HA 0.178 4.918 4.740 0.000 0.000 0.249 78 N C -2.227 173.124 175.510 -0.264 0.000 1.021 78 N CA -2.476 50.520 53.050 -0.089 0.000 0.886 78 N CB 1.655 40.105 38.487 -0.061 0.000 1.149 78 N HN -0.297 nan 8.380 nan 0.000 0.517 79 P HA -0.218 nan 4.420 nan 0.000 0.220 79 P C 1.031 178.046 177.300 -0.476 0.000 1.155 79 P CA 1.423 64.136 63.100 -0.644 0.000 0.880 79 P CB 0.300 31.316 31.700 -1.139 0.000 0.790 80 S N -0.810 114.681 115.700 -0.349 0.000 2.392 80 S HA -0.157 4.313 4.470 0.000 0.000 0.232 80 S C 1.395 175.860 174.600 -0.225 0.000 1.041 80 S CA 1.144 59.206 58.200 -0.231 0.000 1.026 80 S CB -1.022 62.086 63.200 -0.154 0.000 0.845 80 S HN 0.204 nan 8.310 nan 0.000 0.465 81 L N 1.242 122.321 121.223 -0.240 0.000 2.688 81 L HA 0.294 4.634 4.340 0.000 0.000 0.234 81 L C -0.118 176.559 176.870 -0.322 0.000 1.192 81 L CA -0.215 54.492 54.840 -0.220 0.000 0.984 81 L CB -0.549 41.416 42.059 -0.157 0.000 1.232 81 L HN 0.148 nan 8.230 nan 0.000 0.465 82 L N 2.161 123.072 121.223 -0.520 0.000 2.375 82 L HA 0.251 4.591 4.340 0.000 0.000 0.271 82 L C -1.268 175.181 176.870 -0.702 0.000 1.107 82 L CA -1.572 52.745 54.840 -0.871 0.000 0.806 82 L CB 0.786 41.815 42.059 -1.716 0.000 1.146 82 L HN -0.096 nan 8.230 nan 0.000 0.447 83 P HA -0.073 nan 4.420 nan 0.000 0.269 83 P C 0.695 178.108 177.300 0.189 0.000 1.601 83 P CA 0.360 63.384 63.100 -0.127 0.000 0.831 83 P CB -0.182 31.491 31.700 -0.044 0.000 1.688 84 W N 2.009 123.325 121.300 0.027 0.000 2.354 84 W HA -0.174 4.486 4.660 0.000 0.000 0.315 84 W C 2.450 178.987 176.519 0.031 0.000 1.206 84 W CA 0.328 57.694 57.345 0.036 0.000 1.290 84 W CB -0.441 29.054 29.460 0.058 0.000 1.152 84 W HN 0.046 nan 8.180 nan 0.000 0.489 85 K N 2.002 122.561 120.400 0.265 0.000 2.103 85 K HA -0.256 4.064 4.320 0.000 0.000 0.207 85 K C 1.451 178.126 176.600 0.124 0.000 1.048 85 K CA 2.301 58.684 56.287 0.160 0.000 0.930 85 K CB -1.137 31.424 32.500 0.103 0.000 0.716 85 K HN 0.500 nan 8.250 nan 0.000 0.444 86 E N 1.097 121.368 120.200 0.118 0.000 2.170 86 E HA -0.053 4.297 4.350 0.000 0.000 0.191 86 E C 2.171 178.830 176.600 0.098 0.000 0.981 86 E CA 0.316 56.769 56.400 0.088 0.000 0.830 86 E CB -0.329 29.409 29.700 0.064 0.000 0.775 86 E HN 0.290 nan 8.360 nan 0.000 0.470 87 L N 0.613 121.924 121.223 0.148 0.000 2.478 87 L HA 0.166 4.506 4.340 0.000 0.000 0.223 87 L C 1.306 178.225 176.870 0.080 0.000 1.140 87 L CA 0.521 55.438 54.840 0.129 0.000 0.842 87 L CB -0.314 41.870 42.059 0.208 0.000 0.953 87 L HN 0.473 nan 8.230 nan 0.000 0.452 88 G N 1.140 109.993 108.800 0.089 0.000 2.225 88 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 88 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 88 G C 0.166 175.070 174.900 0.007 0.000 1.060 88 G CA -0.411 44.720 45.100 0.051 0.000 0.833 88 G HN 0.135 nan 8.290 nan 0.000 0.498 89 I N 1.011 121.580 120.570 -0.002 0.000 2.662 89 I HA 0.096 4.266 4.170 0.000 0.000 0.285 89 I C 1.102 177.153 176.117 -0.109 0.000 1.161 89 I CA -0.103 61.106 61.300 -0.153 0.000 1.415 89 I CB 0.591 38.347 38.000 -0.407 0.000 1.385 89 I HN 0.185 nan 8.210 nan 0.000 0.552 90 D N 5.353 125.669 120.400 -0.140 0.000 2.355 90 D HA 0.101 4.741 4.640 0.000 0.000 0.233 90 D C 0.614 176.909 176.300 -0.009 0.000 0.997 90 D CA 0.967 54.930 54.000 -0.062 0.000 0.920 90 D CB 0.779 41.395 40.800 -0.307 0.000 1.063 90 D HN 0.298 nan 8.370 nan 0.000 0.465 91 I N 1.431 121.917 120.570 -0.140 0.000 2.603 91 I HA 0.283 4.453 4.170 0.000 0.000 0.300 91 I C -1.321 174.647 176.117 -0.248 0.000 1.017 91 I CA -0.603 60.638 61.300 -0.098 0.000 1.098 91 I CB 2.079 40.049 38.000 -0.050 0.000 1.279 91 I HN -0.316 nan 8.210 nan 0.000 0.437 92 V N 7.593 127.345 119.914 -0.269 0.000 2.409 92 V HA 0.370 4.490 4.120 0.000 0.000 0.291 92 V C 0.063 175.957 176.094 -0.334 0.000 1.020 92 V CA -0.733 61.319 62.300 -0.413 0.000 0.848 92 V CB 1.763 33.222 31.823 -0.606 0.000 0.990 92 V HN 0.418 nan 8.190 nan 0.000 0.430 93 I N 4.137 124.493 120.570 -0.357 0.000 2.281 93 I HA 0.271 4.441 4.170 0.000 0.000 0.293 93 I C 0.468 176.450 176.117 -0.225 0.000 1.085 93 I CA -0.409 60.666 61.300 -0.375 0.000 1.257 93 I CB 0.734 38.301 38.000 -0.723 0.000 1.430 93 I HN 0.650 nan 8.210 nan 0.000 0.489 94 E N 5.143 125.267 120.200 -0.127 0.000 1.932 94 E HA 0.394 4.744 4.350 0.000 0.000 0.275 94 E C 0.764 177.404 176.600 0.067 0.000 1.159 94 E CA -0.169 56.244 56.400 0.022 0.000 0.905 94 E CB 0.450 30.215 29.700 0.107 0.000 1.059 94 E HN 0.666 nan 8.360 nan 0.000 0.400 95 G N 2.853 111.705 108.800 0.086 0.000 4.331 95 G HA2 -0.001 3.959 3.960 0.000 0.000 0.299 95 G HA3 -0.001 3.959 3.960 0.000 0.000 0.299 95 G C 0.832 175.798 174.900 0.111 0.000 1.158 95 G CA 0.188 45.338 45.100 0.083 0.000 0.916 95 G HN 0.541 nan 8.290 nan 0.000 0.553 96 T N -3.717 110.931 114.554 0.155 0.000 3.051 96 T HA 0.293 4.643 4.350 0.000 0.000 0.255 96 T C 2.019 176.742 174.700 0.038 0.000 1.085 96 T CA 1.095 63.272 62.100 0.129 0.000 1.109 96 T CB 0.116 69.109 68.868 0.209 0.000 0.921 96 T HN 1.232 nan 8.240 nan 0.000 0.488 97 G N 0.924 109.749 108.800 0.041 0.000 2.160 97 G HA2 -0.266 3.694 3.960 0.000 0.000 0.251 97 G HA3 -0.266 3.694 3.960 0.000 0.000 0.251 97 G C 0.710 175.564 174.900 -0.076 0.000 1.008 97 G CA 0.721 45.817 45.100 -0.006 0.000 0.724 97 G HN 1.552 nan 8.290 nan 0.000 0.514 98 V N -4.860 114.952 119.914 -0.170 0.000 3.382 98 V HA 0.657 4.777 4.120 0.000 0.000 0.296 98 V C 0.462 176.233 176.094 -0.538 0.000 1.529 98 V CA 0.080 62.149 62.300 -0.385 0.000 1.048 98 V CB -0.181 31.303 31.823 -0.565 0.000 0.878 98 V HN 0.342 nan 8.190 nan 0.000 0.442 99 F N 2.219 122.204 119.950 0.057 0.000 2.530 99 F HA 0.578 5.105 4.527 0.000 0.000 0.318 99 F C 0.772 176.616 175.800 0.073 0.000 1.356 99 F CA -0.640 57.399 58.000 0.066 0.000 1.135 99 F CB 1.636 40.694 39.000 0.098 0.000 1.315 99 F HN 0.044 nan 8.300 nan 0.000 0.549 100 V N -1.836 118.171 119.914 0.155 0.000 3.099 100 V HA 0.384 4.504 4.120 0.000 0.000 0.356 100 V C -0.435 175.716 176.094 0.095 0.000 1.364 100 V CA -0.224 62.145 62.300 0.114 0.000 1.229 100 V CB -1.040 30.820 31.823 0.062 0.000 1.227 100 V HN 0.347 nan 8.190 nan 0.000 0.493 101 D N -1.836 118.633 120.400 0.114 0.000 2.592 101 D HA 0.428 5.068 4.640 0.000 0.000 0.263 101 D C 0.913 177.271 176.300 0.096 0.000 1.132 101 D CA -0.962 53.090 54.000 0.085 0.000 0.996 101 D CB 1.234 42.075 40.800 0.068 0.000 1.442 101 D HN -0.179 nan 8.370 nan 0.000 0.486 102 R N -0.024 120.519 120.500 0.072 0.000 2.080 102 R HA -0.153 4.187 4.340 0.000 0.000 0.236 102 R C 1.877 178.218 176.300 0.070 0.000 1.137 102 R CA 2.097 58.238 56.100 0.068 0.000 0.943 102 R CB -0.465 29.863 30.300 0.048 0.000 0.846 102 R HN 0.784 nan 8.270 nan 0.000 0.431 103 E N 0.014 120.252 120.200 0.063 0.000 2.171 103 E HA -0.158 4.192 4.350 0.000 0.000 0.197 103 E C 1.851 178.496 176.600 0.075 0.000 0.997 103 E CA 1.411 57.846 56.400 0.057 0.000 0.810 103 E CB -0.326 29.405 29.700 0.052 0.000 0.738 103 E HN 0.377 nan 8.360 nan 0.000 0.467 104 G N 1.420 110.296 108.800 0.126 0.000 2.607 104 G HA2 -0.052 3.908 3.960 0.000 0.000 0.215 104 G HA3 -0.052 3.908 3.960 0.000 0.000 0.215 104 G C 1.816 176.777 174.900 0.101 0.000 1.275 104 G CA 0.950 46.176 45.100 0.210 0.000 0.842 104 G HN 0.405 nan 8.290 nan 0.000 0.555 105 A N 0.895 123.818 122.820 0.173 0.000 1.903 105 A HA -0.027 4.293 4.320 0.000 0.000 0.219 105 A C 2.725 180.392 177.584 0.137 0.000 1.191 105 A CA 2.603 54.759 52.037 0.198 0.000 0.638 105 A CB -1.429 17.684 19.000 0.189 0.000 0.823 105 A HN 0.862 nan 8.150 nan 0.000 0.451 106 G N -0.371 108.482 108.800 0.088 0.000 2.550 106 G HA2 -0.348 3.612 3.960 0.000 0.000 0.222 106 G HA3 -0.348 3.612 3.960 0.000 0.000 0.222 106 G C 1.577 176.496 174.900 0.032 0.000 1.113 106 G CA 1.369 46.508 45.100 0.066 0.000 0.748 106 G HN 0.657 nan 8.290 nan 0.000 0.585 107 K N -0.527 119.839 120.400 -0.057 0.000 2.160 107 K HA -0.146 4.174 4.320 0.000 0.000 0.206 107 K C 2.169 178.690 176.600 -0.133 0.000 1.047 107 K CA 1.237 57.431 56.287 -0.156 0.000 0.930 107 K CB -0.237 32.063 32.500 -0.333 0.000 0.720 107 K HN 0.402 nan 8.250 nan 0.000 0.450 108 H N -0.025 119.067 119.070 0.038 0.000 2.423 108 H HA -0.045 4.511 4.556 0.000 0.000 0.297 108 H C 2.073 177.544 175.328 0.237 0.000 1.075 108 H CA 1.127 57.307 56.048 0.221 0.000 1.342 108 H CB 0.092 29.993 29.762 0.231 0.000 1.395 108 H HN 0.088 nan 8.280 nan 0.000 0.530 109 I N 1.190 121.901 120.570 0.237 0.000 2.193 109 I HA -0.177 3.993 4.170 0.000 0.000 0.240 109 I C 2.191 178.384 176.117 0.126 0.000 1.084 109 I CA 1.059 62.459 61.300 0.168 0.000 1.365 109 I CB -0.471 37.597 38.000 0.112 0.000 1.064 109 I HN 0.143 nan 8.210 nan 0.000 0.410 110 E N 0.548 120.793 120.200 0.075 0.000 2.333 110 E HA -0.192 4.158 4.350 0.000 0.000 0.200 110 E C 1.747 178.368 176.600 0.035 0.000 1.010 110 E CA 1.089 57.510 56.400 0.035 0.000 0.841 110 E CB -0.256 29.442 29.700 -0.003 0.000 0.757 110 E HN 0.534 nan 8.360 nan 0.000 0.508 111 A N -0.420 122.444 122.820 0.073 0.000 2.348 111 A HA 0.455 4.775 4.320 0.000 0.000 0.224 111 A C 1.531 179.221 177.584 0.177 0.000 1.227 111 A CA 0.580 52.648 52.037 0.053 0.000 0.885 111 A CB 0.494 19.444 19.000 -0.084 0.000 0.933 111 A HN 0.311 nan 8.150 nan 0.000 0.506 112 G N -1.288 107.641 108.800 0.216 0.000 2.617 112 G HA2 0.190 4.150 3.960 0.000 0.000 0.197 112 G HA3 0.190 4.150 3.960 0.000 0.000 0.197 112 G C 0.611 175.648 174.900 0.228 0.000 1.017 112 G CA -0.056 45.180 45.100 0.227 0.000 0.713 112 G HN 1.447 nan 8.290 nan 0.000 0.481 113 A N 0.834 123.822 122.820 0.280 0.000 2.483 113 A HA 0.596 4.916 4.320 0.000 0.000 0.238 113 A C 1.473 179.140 177.584 0.137 0.000 1.070 113 A CA 1.073 53.184 52.037 0.123 0.000 0.770 113 A CB 0.464 19.452 19.000 -0.019 0.000 1.008 113 A HN 0.199 nan 8.150 nan 0.000 0.497 114 K N 0.922 121.413 120.400 0.152 0.000 2.098 114 K HA 0.087 4.407 4.320 0.000 0.000 0.203 114 K C 0.378 177.070 176.600 0.153 0.000 1.051 114 K CA 1.349 57.745 56.287 0.182 0.000 0.957 114 K CB -0.125 32.577 32.500 0.336 0.000 0.738 114 K HN 0.687 nan 8.250 nan 0.000 0.447 115 K N 0.077 120.591 120.400 0.189 0.000 2.443 115 K HA 0.495 4.815 4.320 0.000 0.000 0.251 115 K C -1.305 175.334 176.600 0.065 0.000 0.972 115 K CA -0.687 55.687 56.287 0.144 0.000 0.833 115 K CB 3.042 35.678 32.500 0.228 0.000 1.317 115 K HN -0.305 nan 8.250 nan 0.000 0.441 116 V N 2.847 122.797 119.914 0.059 0.000 2.638 116 V HA 0.455 4.575 4.120 0.000 0.000 0.306 116 V C -0.893 175.214 176.094 0.022 0.000 1.052 116 V CA -0.728 61.579 62.300 0.011 0.000 0.885 116 V CB 1.728 33.589 31.823 0.063 0.000 0.999 116 V HN 0.609 nan 8.190 nan 0.000 0.424 117 I N 5.669 126.220 120.570 -0.032 0.000 2.405 117 I HA 0.426 4.596 4.170 0.000 0.000 0.280 117 I C -0.276 175.836 176.117 -0.009 0.000 1.027 117 I CA -0.317 60.970 61.300 -0.021 0.000 1.161 117 I CB 1.394 39.346 38.000 -0.081 0.000 1.300 117 I HN 0.455 nan 8.210 nan 0.000 0.463 118 I N 5.648 126.248 120.570 0.051 0.000 2.421 118 I HA -0.006 4.164 4.170 0.000 0.000 0.291 118 I C 1.308 177.488 176.117 0.105 0.000 1.089 118 I CA 0.030 61.377 61.300 0.079 0.000 1.354 118 I CB 0.733 38.792 38.000 0.099 0.000 1.413 118 I HN 0.610 nan 8.210 nan 0.000 0.513 119 T N 3.371 117.992 114.554 0.110 0.000 3.953 119 T HA 0.534 4.884 4.350 0.000 0.000 0.236 119 T C 0.136 174.944 174.700 0.180 0.000 0.861 119 T CA -0.236 62.005 62.100 0.235 0.000 0.909 119 T CB -0.479 68.507 68.868 0.197 0.000 1.240 119 T HN 0.752 nan 8.240 nan 0.000 0.683 120 A N 0.797 123.710 122.820 0.155 0.000 2.522 120 A HA 0.699 5.019 4.320 0.000 0.000 0.291 120 A C -3.026 174.603 177.584 0.075 0.000 1.039 120 A CA -1.531 50.542 52.037 0.060 0.000 0.643 120 A CB 0.185 19.192 19.000 0.011 0.000 1.310 120 A HN 0.240 nan 8.150 nan 0.000 0.436 121 P HA 0.276 nan 4.420 nan 0.000 0.321 121 P C -0.626 176.695 177.300 0.035 0.000 1.338 121 P CA 0.178 63.299 63.100 0.036 0.000 0.764 121 P CB 0.278 31.988 31.700 0.016 0.000 1.641 122 K N -0.664 119.753 120.400 0.028 0.000 2.378 122 K HA 0.557 4.877 4.320 0.000 0.000 0.252 122 K C 0.211 176.821 176.600 0.016 0.000 0.931 122 K CA -0.328 55.970 56.287 0.019 0.000 0.794 122 K CB 1.516 34.030 32.500 0.022 0.000 1.181 122 K HN 0.741 nan 8.250 nan 0.000 0.425 123 G N 2.230 111.034 108.800 0.008 0.000 2.498 123 G HA2 -0.249 3.711 3.960 0.000 0.000 0.251 123 G HA3 -0.249 3.711 3.960 0.000 0.000 0.251 123 G C -0.668 174.231 174.900 -0.002 0.000 1.170 123 G CA -0.109 44.993 45.100 0.005 0.000 0.944 123 G HN 0.638 nan 8.290 nan 0.000 0.567 124 D N 1.045 121.444 120.400 -0.002 0.000 2.895 124 D HA 0.451 5.091 4.640 0.000 0.000 0.258 124 D C 0.636 176.930 176.300 -0.010 0.000 1.311 124 D CA -0.136 53.857 54.000 -0.011 0.000 0.843 124 D CB -0.132 40.661 40.800 -0.012 0.000 1.055 124 D HN 0.522 nan 8.370 nan 0.000 0.486 125 I N 1.293 121.861 120.570 -0.003 0.000 2.496 125 I HA 0.132 4.302 4.170 0.000 0.000 0.285 125 I C -1.860 174.240 176.117 -0.029 0.000 1.080 125 I CA -1.747 59.558 61.300 0.008 0.000 1.404 125 I CB 0.554 38.572 38.000 0.031 0.000 1.403 125 I HN -0.201 nan 8.210 nan 0.000 0.539 126 P HA 0.012 nan 4.420 nan 0.000 0.260 126 P C -0.758 176.362 177.300 -0.299 0.000 1.207 126 P CA 0.272 63.285 63.100 -0.145 0.000 0.780 126 P CB 0.180 31.920 31.700 0.066 0.000 0.789 127 T N 4.019 118.306 114.554 -0.446 0.000 2.837 127 T HA 0.474 4.824 4.350 0.000 0.000 0.285 127 T C -0.552 173.759 174.700 -0.648 0.000 0.984 127 T CA 0.062 61.952 62.100 -0.350 0.000 1.049 127 T CB 0.272 69.043 68.868 -0.162 0.000 0.947 127 T HN 0.129 nan 8.240 nan 0.000 0.472 128 Y N 0.485 120.811 120.300 0.044 0.000 2.524 128 Y HA 0.602 5.152 4.550 0.000 0.000 0.347 128 Y C -0.479 175.433 175.900 0.019 0.000 1.005 128 Y CA -1.155 56.966 58.100 0.036 0.000 1.025 128 Y CB 1.851 40.334 38.460 0.037 0.000 1.275 128 Y HN 0.274 nan 8.280 nan 0.000 0.460 129 V N 3.242 123.266 119.914 0.183 0.000 2.419 129 V HA 0.262 4.382 4.120 0.000 0.000 0.287 129 V C -0.662 175.484 176.094 0.086 0.000 1.017 129 V CA -1.087 61.273 62.300 0.100 0.000 0.844 129 V CB 1.453 33.317 31.823 0.068 0.000 1.011 129 V HN 0.613 nan 8.190 nan 0.000 0.429 130 V N 4.906 124.848 119.914 0.047 0.000 2.584 130 V HA 0.332 4.452 4.120 0.000 0.000 0.303 130 V C 1.590 177.708 176.094 0.039 0.000 1.035 130 V CA 1.781 64.096 62.300 0.025 0.000 1.172 130 V CB 0.030 31.843 31.823 -0.016 0.000 0.896 130 V HN 1.316 nan 8.190 nan 0.000 0.486 131 G N 3.296 112.123 108.800 0.045 0.000 2.213 131 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 131 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 131 G C 0.422 175.360 174.900 0.063 0.000 0.991 131 G CA 0.285 45.418 45.100 0.055 0.000 0.629 131 G HN 0.731 nan 8.290 nan 0.000 0.517 132 V N 0.251 120.205 119.914 0.067 0.000 3.219 132 V HA 0.271 4.391 4.120 0.000 0.000 0.240 132 V C 1.384 177.525 176.094 0.078 0.000 1.222 132 V CA 1.981 64.320 62.300 0.065 0.000 1.181 132 V CB 0.398 32.254 31.823 0.055 0.000 0.941 132 V HN 0.876 nan 8.190 nan 0.000 0.471 133 N N -1.072 117.695 118.700 0.111 0.000 1.856 133 N HA 0.115 4.855 4.740 0.000 0.000 0.223 133 N C 1.278 176.928 175.510 0.234 0.000 1.438 133 N CA 0.613 53.756 53.050 0.155 0.000 0.693 133 N CB 0.063 38.644 38.487 0.157 0.000 1.051 133 N HN 0.105 nan 8.380 nan 0.000 0.563 134 A N 2.029 124.957 122.820 0.178 0.000 2.032 134 A HA -0.251 4.069 4.320 0.000 0.000 0.221 134 A C 1.901 179.461 177.584 -0.040 0.000 1.165 134 A CA 1.951 54.022 52.037 0.056 0.000 0.645 134 A CB -0.661 18.339 19.000 -0.000 0.000 0.807 134 A HN 0.694 nan 8.150 nan 0.000 0.453 135 D N 0.188 120.609 120.400 0.035 0.000 2.263 135 D HA -0.041 4.599 4.640 0.000 0.000 0.208 135 D C 1.614 177.942 176.300 0.046 0.000 0.971 135 D CA 1.141 55.161 54.000 0.035 0.000 0.867 135 D CB -0.325 40.501 40.800 0.042 0.000 0.929 135 D HN 0.446 nan 8.370 nan 0.000 0.492 136 A N 0.194 123.066 122.820 0.087 0.000 2.206 136 A HA -0.038 4.282 4.320 0.000 0.000 0.211 136 A C 0.788 178.421 177.584 0.082 0.000 1.158 136 A CA -0.312 51.798 52.037 0.122 0.000 0.761 136 A CB -0.952 18.179 19.000 0.219 0.000 0.801 136 A HN 0.366 nan 8.150 nan 0.000 0.473 137 Y N 1.101 121.228 120.300 -0.287 0.000 2.788 137 Y HA 0.250 4.800 4.550 0.000 0.000 0.341 137 Y C 0.501 176.310 175.900 -0.152 0.000 1.258 137 Y CA 0.533 58.340 58.100 -0.489 0.000 1.503 137 Y CB 0.306 38.351 38.460 -0.692 0.000 1.325 137 Y HN 0.070 nan 8.280 nan 0.000 0.614 138 S N 3.686 118.757 115.700 -1.048 0.000 2.502 138 S HA 0.220 4.690 4.470 0.000 0.000 0.304 138 S C 0.392 174.274 174.600 -1.198 0.000 1.097 138 S CA -0.327 57.361 58.200 -0.853 0.000 1.045 138 S CB 0.180 63.120 63.200 -0.434 0.000 1.019 138 S HN 0.918 nan 8.310 nan 0.000 0.481 139 H N 2.697 121.336 119.070 -0.718 0.000 2.492 139 H HA -0.053 4.503 4.556 0.000 0.000 0.296 139 H C 0.750 175.885 175.328 -0.321 0.000 1.095 139 H CA 1.993 57.782 56.048 -0.431 0.000 1.281 139 H CB -0.175 29.434 29.762 -0.254 0.000 1.374 139 H HN 0.549 nan 8.280 nan 0.000 0.545 140 D N 0.521 120.446 120.400 -0.792 0.000 2.460 140 D HA 0.030 4.670 4.640 0.000 0.000 0.229 140 D C -0.486 175.660 176.300 -0.257 0.000 1.170 140 D CA -0.327 53.390 54.000 -0.472 0.000 0.827 140 D CB -0.416 40.076 40.800 -0.513 0.000 0.973 140 D HN 0.593 nan 8.370 nan 0.000 0.496 141 E N 1.757 121.840 120.200 -0.194 0.000 2.101 141 E HA 0.150 4.500 4.350 0.000 0.000 0.260 141 E C -1.649 174.985 176.600 0.056 0.000 0.897 141 E CA -1.906 54.472 56.400 -0.037 0.000 0.744 141 E CB 2.048 31.769 29.700 0.034 0.000 1.140 141 E HN 0.039 nan 8.360 nan 0.000 0.419 142 P HA -0.121 nan 4.420 nan 0.000 0.215 142 P C 0.201 177.558 177.300 0.095 0.000 1.157 142 P CA 1.012 64.144 63.100 0.053 0.000 0.868 142 P CB 0.504 32.225 31.700 0.034 0.000 0.788 143 I N 1.175 121.804 120.570 0.100 0.000 2.389 143 I HA 0.316 4.486 4.170 0.000 0.000 0.288 143 I C 0.422 176.620 176.117 0.135 0.000 0.999 143 I CA -1.036 60.330 61.300 0.110 0.000 1.129 143 I CB 1.494 39.551 38.000 0.096 0.000 1.288 143 I HN -0.016 nan 8.210 nan 0.000 0.444 144 I N 1.566 122.228 120.570 0.152 0.000 2.892 144 I HA 0.824 4.994 4.170 0.000 0.000 0.306 144 I C -0.600 175.602 176.117 0.143 0.000 1.078 144 I CA -0.632 60.786 61.300 0.198 0.000 1.032 144 I CB 2.393 40.602 38.000 0.348 0.000 1.229 144 I HN 0.465 nan 8.210 nan 0.000 0.435 145 S N 2.006 117.786 115.700 0.134 0.000 2.503 145 S HA 0.386 4.856 4.470 0.000 0.000 0.301 145 S C -0.081 174.596 174.600 0.129 0.000 1.087 145 S CA -0.606 57.659 58.200 0.108 0.000 1.042 145 S CB 1.356 64.598 63.200 0.070 0.000 1.043 145 S HN 0.789 nan 8.310 nan 0.000 0.489 146 N N 2.896 121.680 118.700 0.140 0.000 2.322 146 N HA 0.435 5.175 4.740 0.000 0.000 0.216 146 N C 0.397 176.033 175.510 0.209 0.000 1.144 146 N CA 0.702 53.828 53.050 0.127 0.000 0.830 146 N CB -0.224 38.268 38.487 0.007 0.000 1.034 146 N HN 1.007 nan 8.380 nan 0.000 0.484 147 A N -0.766 122.160 122.820 0.176 0.000 6.500 147 A HA -0.175 4.145 4.320 0.000 0.000 0.250 147 A C 0.546 178.272 177.584 0.237 0.000 2.143 147 A CA 0.593 52.725 52.037 0.158 0.000 0.705 147 A CB -1.997 17.073 19.000 0.116 0.000 1.015 147 A HN 0.795 nan 8.150 nan 0.000 0.374 148 S N -1.337 114.443 115.700 0.133 0.000 2.681 148 S HA 0.428 4.898 4.470 0.000 0.000 0.270 148 S C 1.577 176.255 174.600 0.129 0.000 1.209 148 S CA 0.275 58.500 58.200 0.041 0.000 0.988 148 S CB 0.705 63.908 63.200 0.004 0.000 1.006 148 S HN 2.370 nan 8.310 nan 0.000 0.558 149 C N -0.716 118.585 119.300 0.002 0.000 2.457 149 C HA 0.078 4.538 4.460 0.000 0.000 0.278 149 C C 2.532 177.664 174.990 0.236 0.000 1.309 149 C CA 0.884 60.053 59.018 0.251 0.000 1.735 149 C CB -2.159 25.735 27.740 0.258 0.000 1.992 149 C HN 0.883 nan 8.230 nan 0.000 0.493 150 T N 1.358 116.024 114.554 0.187 0.000 2.777 150 T HA -0.104 4.246 4.350 0.000 0.000 0.266 150 T C 1.908 176.563 174.700 -0.074 0.000 1.040 150 T CA 2.299 64.417 62.100 0.030 0.000 1.141 150 T CB -0.610 68.342 68.868 0.141 0.000 0.868 150 T HN 0.667 nan 8.240 nan 0.000 0.444 151 T N 2.086 116.643 114.554 0.005 0.000 2.746 151 T HA -0.096 4.254 4.350 0.000 0.000 0.267 151 T C 1.971 176.665 174.700 -0.009 0.000 1.039 151 T CA 1.267 63.364 62.100 -0.006 0.000 1.142 151 T CB -0.440 68.444 68.868 0.026 0.000 0.866 151 T HN 0.359 nan 8.240 nan 0.000 0.444 152 N N 0.002 118.730 118.700 0.046 0.000 2.289 152 N HA -0.060 4.680 4.740 0.000 0.000 0.184 152 N C 1.967 177.459 175.510 -0.029 0.000 1.016 152 N CA 0.807 53.888 53.050 0.051 0.000 0.872 152 N CB -0.327 38.247 38.487 0.144 0.000 0.973 152 N HN 0.427 nan 8.380 nan 0.000 0.433 153 C N -0.496 118.684 119.300 -0.199 0.000 2.518 153 C HA 0.162 4.622 4.460 0.000 0.000 0.279 153 C C 2.438 177.406 174.990 -0.036 0.000 1.279 153 C CA 0.104 58.945 59.018 -0.295 0.000 1.703 153 C CB -1.120 25.990 27.740 -1.050 0.000 2.072 153 C HN 0.456 nan 8.230 nan 0.000 0.487 154 L N 2.244 123.407 121.223 -0.101 0.000 2.046 154 L HA 0.113 4.453 4.340 0.000 0.000 0.208 154 L C 2.686 179.380 176.870 -0.295 0.000 1.077 154 L CA 2.517 57.236 54.840 -0.201 0.000 0.747 154 L CB -1.037 40.904 42.059 -0.197 0.000 0.896 154 L HN 0.413 nan 8.230 nan 0.000 0.432 155 A N 0.113 122.853 122.820 -0.135 0.000 1.892 155 A HA -0.171 4.149 4.320 0.000 0.000 0.218 155 A C 0.166 177.720 177.584 -0.049 0.000 1.188 155 A CA 2.222 54.204 52.037 -0.093 0.000 0.631 155 A CB -2.135 16.848 19.000 -0.028 0.000 0.822 155 A HN 0.441 nan 8.150 nan 0.000 0.447 156 P HA -0.164 nan 4.420 nan 0.000 0.215 156 P C 1.373 178.791 177.300 0.198 0.000 1.153 156 P CA 1.558 64.726 63.100 0.114 0.000 0.853 156 P CB -0.189 31.597 31.700 0.143 0.000 0.788 157 F N -3.138 116.839 119.950 0.045 0.000 2.754 157 F HA 0.163 4.690 4.527 0.000 0.000 0.297 157 F C 1.499 177.433 175.800 0.224 0.000 1.122 157 F CA 0.164 58.254 58.000 0.150 0.000 1.400 157 F CB -1.182 37.744 39.000 -0.122 0.000 1.117 157 F HN -0.332 nan 8.300 nan 0.000 0.587 158 V N 1.573 121.300 119.914 -0.312 0.000 2.591 158 V HA -0.201 3.919 4.120 0.000 0.000 0.249 158 V C 2.671 178.748 176.094 -0.028 0.000 1.053 158 V CA 1.975 64.129 62.300 -0.244 0.000 1.068 158 V CB -0.498 31.132 31.823 -0.321 0.000 0.689 158 V HN 0.464 nan 8.190 nan 0.000 0.462 159 K N 0.202 120.607 120.400 0.009 0.000 2.057 159 K HA -0.164 4.156 4.320 0.000 0.000 0.207 159 K C 2.000 178.647 176.600 0.078 0.000 1.049 159 K CA 1.879 58.191 56.287 0.042 0.000 0.931 159 K CB -0.163 32.370 32.500 0.055 0.000 0.714 159 K HN 0.326 nan 8.250 nan 0.000 0.440 160 V N 1.822 121.833 119.914 0.161 0.000 2.307 160 V HA -0.231 3.889 4.120 0.000 0.000 0.245 160 V C 2.419 178.568 176.094 0.092 0.000 1.045 160 V CA 1.546 63.934 62.300 0.147 0.000 1.024 160 V CB -0.403 31.596 31.823 0.295 0.000 0.651 160 V HN 0.308 nan 8.190 nan 0.000 0.449 161 L N 0.107 121.444 121.223 0.191 0.000 2.012 161 L HA -0.232 4.108 4.340 0.000 0.000 0.210 161 L C 2.406 179.376 176.870 0.167 0.000 1.073 161 L CA 2.160 57.139 54.840 0.232 0.000 0.748 161 L CB -0.626 41.575 42.059 0.237 0.000 0.891 161 L HN 0.394 nan 8.230 nan 0.000 0.431 162 D N -0.713 119.737 120.400 0.083 0.000 2.144 162 D HA -0.209 4.431 4.640 0.000 0.000 0.200 162 D C 2.246 178.550 176.300 0.007 0.000 0.978 162 D CA 1.074 55.101 54.000 0.046 0.000 0.833 162 D CB 0.153 40.964 40.800 0.018 0.000 0.961 162 D HN 0.192 nan 8.370 nan 0.000 0.470 163 Q N -0.538 119.254 119.800 -0.014 0.000 2.050 163 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 163 Q C 1.823 177.742 176.000 -0.134 0.000 0.980 163 Q CA 1.102 56.872 55.803 -0.055 0.000 0.840 163 Q CB 0.174 28.887 28.738 -0.042 0.000 0.898 163 Q HN -0.002 nan 8.270 nan 0.000 0.424 164 K N -1.124 119.137 120.400 -0.232 0.000 2.361 164 K HA 0.015 4.335 4.320 0.000 0.000 0.196 164 K C 0.480 176.585 176.600 -0.825 0.000 1.039 164 K CA 0.629 56.579 56.287 -0.562 0.000 1.001 164 K CB 0.535 32.576 32.500 -0.765 0.000 0.795 164 K HN 0.179 nan 8.250 nan 0.000 0.495 165 F N -0.827 119.083 119.950 -0.067 0.000 2.925 165 F HA 0.255 4.782 4.527 0.000 0.000 0.359 165 F C 0.471 176.249 175.800 -0.036 0.000 1.038 165 F CA 0.062 58.027 58.000 -0.058 0.000 1.130 165 F CB 0.758 39.714 39.000 -0.073 0.000 1.093 165 F HN -0.036 nan 8.300 nan 0.000 0.561 166 G N 2.701 111.568 108.800 0.111 0.000 3.273 166 G HA2 -0.237 3.723 3.960 0.000 0.000 0.325 166 G HA3 -0.237 3.723 3.960 0.000 0.000 0.325 166 G C -0.477 174.465 174.900 0.070 0.000 0.960 166 G CA -0.704 44.435 45.100 0.065 0.000 0.808 166 G HN 0.247 nan 8.290 nan 0.000 0.387 167 I N 3.531 124.130 120.570 0.048 0.000 2.363 167 I HA 0.164 4.334 4.170 0.000 0.000 0.292 167 I C 1.852 177.979 176.117 0.017 0.000 1.075 167 I CA -0.557 60.763 61.300 0.032 0.000 1.333 167 I CB 0.597 38.606 38.000 0.016 0.000 1.415 167 I HN 0.488 nan 8.210 nan 0.000 0.502 168 I N 5.956 126.536 120.570 0.016 0.000 2.233 168 I HA -0.110 4.060 4.170 0.000 0.000 0.243 168 I C 0.913 177.032 176.117 0.002 0.000 1.093 168 I CA 1.173 62.478 61.300 0.009 0.000 1.380 168 I CB -0.030 37.976 38.000 0.010 0.000 1.067 168 I HN 0.634 nan 8.210 nan 0.000 0.413 169 K N -0.080 120.321 120.400 0.001 0.000 2.625 169 K HA 0.611 4.931 4.320 0.000 0.000 0.284 169 K C -1.048 175.549 176.600 -0.006 0.000 0.984 169 K CA -0.852 55.432 56.287 -0.004 0.000 0.865 169 K CB 1.688 34.186 32.500 -0.003 0.000 1.468 169 K HN 0.006 nan 8.250 nan 0.000 0.407 170 G N 0.097 108.891 108.800 -0.010 0.000 2.623 170 G HA2 0.576 4.536 3.960 0.000 0.000 0.290 170 G HA3 0.576 4.536 3.960 0.000 0.000 0.290 170 G C -1.744 173.149 174.900 -0.012 0.000 1.437 170 G CA -0.429 44.664 45.100 -0.010 0.000 0.798 170 G HN 0.611 nan 8.290 nan 0.000 0.488 171 T N -0.287 114.262 114.554 -0.008 0.000 2.906 171 T HA 0.722 5.072 4.350 0.000 0.000 0.295 171 T C -0.714 173.984 174.700 -0.003 0.000 1.075 171 T CA -0.611 61.485 62.100 -0.007 0.000 1.005 171 T CB 1.569 70.435 68.868 -0.003 0.000 1.136 171 T HN 0.859 nan 8.240 nan 0.000 0.498 172 M N 2.568 122.166 119.600 -0.003 0.000 2.531 172 M HA 0.558 5.038 4.480 0.000 0.000 0.286 172 M C -1.881 174.424 176.300 0.010 0.000 1.232 172 M CA -0.302 55.001 55.300 0.005 0.000 0.877 172 M CB 2.108 34.706 32.600 -0.004 0.000 1.726 172 M HN 0.668 nan 8.290 nan 0.000 0.463 173 T N 2.142 116.705 114.554 0.016 0.000 3.031 173 T HA 0.340 4.690 4.350 0.000 0.000 0.305 173 T C -0.972 173.745 174.700 0.027 0.000 0.985 173 T CA -0.314 61.796 62.100 0.016 0.000 1.008 173 T CB 1.350 70.221 68.868 0.005 0.000 1.005 173 T HN 0.688 nan 8.240 nan 0.000 0.444 174 T N 2.802 117.388 114.554 0.054 0.000 2.770 174 T HA 0.367 4.717 4.350 0.000 0.000 0.297 174 T C 0.011 174.769 174.700 0.096 0.000 0.997 174 T CA -0.337 61.821 62.100 0.097 0.000 0.949 174 T CB 0.179 69.158 68.868 0.184 0.000 0.941 174 T HN 0.471 nan 8.240 nan 0.000 0.457 175 T N 6.665 121.243 114.554 0.040 0.000 2.776 175 T HA 0.178 4.528 4.350 0.000 0.000 0.292 175 T C -0.287 174.443 174.700 0.050 0.000 0.921 175 T CA -0.178 61.940 62.100 0.030 0.000 1.038 175 T CB -0.389 68.461 68.868 -0.030 0.000 0.910 175 T HN 0.567 nan 8.240 nan 0.000 0.536 176 H N 1.900 120.965 119.070 -0.009 0.000 2.529 176 H HA 0.420 4.976 4.556 0.000 0.000 0.348 176 H C 0.119 175.420 175.328 -0.045 0.000 1.152 176 H CA -0.507 55.524 56.048 -0.028 0.000 1.202 176 H CB 1.604 31.372 29.762 0.010 0.000 1.562 176 H HN 0.451 nan 8.280 nan 0.000 0.515 177 S N 2.347 117.973 115.700 -0.123 0.000 2.584 177 S HA 0.046 4.516 4.470 0.000 0.000 0.270 177 S C -0.553 174.105 174.600 0.097 0.000 1.346 177 S CA -0.399 57.732 58.200 -0.116 0.000 1.018 177 S CB 0.008 63.042 63.200 -0.277 0.000 0.899 177 S HN 0.460 nan 8.310 nan 0.000 0.542 178 Y N 0.271 120.635 120.300 0.107 0.000 2.326 178 Y HA 0.599 5.149 4.550 0.000 0.000 0.333 178 Y C 0.629 176.579 175.900 0.083 0.000 1.240 178 Y CA -1.141 57.010 58.100 0.084 0.000 1.365 178 Y CB -0.447 38.038 38.460 0.041 0.000 1.289 178 Y HN 0.599 nan 8.280 nan 0.000 0.548 179 T N -1.866 112.877 114.554 0.315 0.000 2.883 179 T HA 0.516 4.866 4.350 0.000 0.000 0.284 179 T C 1.114 175.930 174.700 0.193 0.000 1.041 179 T CA -0.551 61.679 62.100 0.218 0.000 1.007 179 T CB 1.185 70.123 68.868 0.116 0.000 1.220 179 T HN 0.906 nan 8.240 nan 0.000 0.552 180 G N -0.519 108.361 108.800 0.133 0.000 2.586 180 G HA2 -0.094 3.866 3.960 0.000 0.000 0.215 180 G HA3 -0.094 3.866 3.960 0.000 0.000 0.215 180 G C 0.917 175.866 174.900 0.080 0.000 1.128 180 G CA 0.800 45.958 45.100 0.097 0.000 0.774 180 G HN 0.866 nan 8.290 nan 0.000 0.543 181 D N -0.666 119.785 120.400 0.086 0.000 2.289 181 D HA 0.030 4.670 4.640 0.000 0.000 0.207 181 D C 1.480 177.866 176.300 0.144 0.000 0.966 181 D CA 0.256 54.322 54.000 0.110 0.000 0.868 181 D CB 0.130 40.990 40.800 0.100 0.000 0.943 181 D HN 0.341 nan 8.370 nan 0.000 0.514 182 Q N 0.031 119.873 119.800 0.070 0.000 2.256 182 Q HA 0.354 4.694 4.340 0.000 0.000 0.232 182 Q C -0.235 175.771 176.000 0.010 0.000 0.965 182 Q CA -0.743 55.062 55.803 0.003 0.000 0.908 182 Q CB 0.993 29.717 28.738 -0.024 0.000 1.209 182 Q HN -0.007 nan 8.270 nan 0.000 0.489 183 R N 1.122 121.613 120.500 -0.015 0.000 2.486 183 R HA 0.140 4.480 4.340 0.000 0.000 0.286 183 R C 0.700 176.953 176.300 -0.078 0.000 0.999 183 R CA -0.484 55.607 56.100 -0.015 0.000 0.993 183 R CB 0.387 30.695 30.300 0.013 0.000 1.084 183 R HN 0.588 nan 8.270 nan 0.000 0.487 184 L N 1.659 122.838 121.223 -0.074 0.000 2.005 184 L HA 0.065 4.405 4.340 0.000 0.000 0.207 184 L C 0.281 177.100 176.870 -0.085 0.000 1.072 184 L CA 1.963 56.739 54.840 -0.106 0.000 0.744 184 L CB -0.064 41.953 42.059 -0.070 0.000 0.895 184 L HN 0.456 nan 8.230 nan 0.000 0.433 185 L N -0.409 120.784 121.223 -0.050 0.000 2.341 185 L HA 0.329 4.669 4.340 0.000 0.000 0.267 185 L C -0.712 176.143 176.870 -0.026 0.000 1.009 185 L CA -1.266 53.551 54.840 -0.038 0.000 0.819 185 L CB 1.426 43.469 42.059 -0.026 0.000 1.323 185 L HN -0.138 nan 8.230 nan 0.000 0.425 186 D N 2.442 122.829 120.400 -0.022 0.000 2.854 186 D HA 0.240 4.880 4.640 0.000 0.000 0.243 186 D C -0.042 176.257 176.300 -0.002 0.000 1.243 186 D CA 0.701 54.694 54.000 -0.012 0.000 0.883 186 D CB 0.380 41.173 40.800 -0.011 0.000 1.145 186 D HN 0.618 nan 8.370 nan 0.000 0.555 187 A N 1.966 124.792 122.820 0.010 0.000 2.525 187 A HA 0.699 5.019 4.320 0.000 0.000 0.291 187 A C 0.240 177.849 177.584 0.042 0.000 1.268 187 A CA -0.630 51.419 52.037 0.020 0.000 0.712 187 A CB 1.245 20.256 19.000 0.017 0.000 1.320 187 A HN 0.346 nan 8.150 nan 0.000 0.456 191 R N 1.484 121.970 120.500 -0.024 0.000 2.096 191 R HA -0.041 4.299 4.340 0.000 0.000 0.235 191 R C 0.350 176.761 176.300 0.185 0.000 1.127 191 R CA 1.398 57.534 56.100 0.060 0.000 0.968 191 R CB 0.100 30.391 30.300 -0.014 0.000 0.861 191 R HN 0.319 nan 8.270 nan 0.000 0.440 192 D N 0.972 121.639 120.400 0.445 0.000 2.280 192 D HA 0.057 4.697 4.640 0.000 0.000 0.243 192 D C 0.721 177.052 176.300 0.051 0.000 1.129 192 D CA -0.280 53.818 54.000 0.163 0.000 0.848 192 D CB 1.339 42.163 40.800 0.040 0.000 1.107 192 D HN 0.187 nan 8.370 nan 0.000 0.471 193 L N 3.737 124.973 121.223 0.021 0.000 2.551 193 L HA -0.028 4.312 4.340 0.000 0.000 0.228 193 L C 2.392 179.239 176.870 -0.038 0.000 1.153 193 L CA 0.296 55.137 54.840 0.002 0.000 0.851 193 L CB -0.040 42.023 42.059 0.007 0.000 0.959 193 L HN 0.296 nan 8.230 nan 0.000 0.451 194 R N -0.072 120.384 120.500 -0.073 0.000 2.074 194 R HA 0.058 4.398 4.340 0.000 0.000 0.218 194 R C 2.082 178.298 176.300 -0.138 0.000 1.137 194 R CA 0.361 56.413 56.100 -0.081 0.000 0.998 194 R CB -0.207 30.053 30.300 -0.066 0.000 0.895 194 R HN 0.224 nan 8.270 nan 0.000 0.442 195 R N 0.999 121.342 120.500 -0.261 0.000 2.293 195 R HA 0.000 4.340 4.340 0.000 0.000 0.219 195 R C 2.009 178.094 176.300 -0.359 0.000 1.091 195 R CA 0.915 56.774 56.100 -0.402 0.000 1.004 195 R CB -0.167 29.662 30.300 -0.785 0.000 0.865 195 R HN 0.202 nan 8.270 nan 0.000 0.469 196 A N 1.006 123.693 122.820 -0.221 0.000 2.014 196 A HA -0.030 4.290 4.320 0.000 0.000 0.218 196 A C 0.621 178.181 177.584 -0.041 0.000 1.163 196 A CA 0.590 52.599 52.037 -0.046 0.000 0.652 196 A CB 0.061 19.074 19.000 0.022 0.000 0.808 196 A HN 0.022 nan 8.150 nan 0.000 0.449 197 R N 0.392 120.857 120.500 -0.059 0.000 2.491 197 R HA 0.402 4.742 4.340 0.000 0.000 0.283 197 R C 0.348 176.615 176.300 -0.055 0.000 1.072 197 R CA 0.234 56.307 56.100 -0.044 0.000 1.048 197 R CB -0.579 29.698 30.300 -0.038 0.000 0.983 197 R HN 0.297 nan 8.270 nan 0.000 0.450 198 A N 2.504 125.294 122.820 -0.050 0.000 2.589 198 A HA 0.039 4.359 4.320 0.000 0.000 0.259 198 A C 1.507 179.037 177.584 -0.091 0.000 1.000 198 A CA 0.858 52.853 52.037 -0.071 0.000 0.847 198 A CB -0.145 18.822 19.000 -0.056 0.000 0.885 198 A HN 0.874 nan 8.150 nan 0.000 0.508 199 A N 3.406 126.133 122.820 -0.155 0.000 1.902 199 A HA 0.185 4.505 4.320 0.000 0.000 0.217 199 A C 2.000 179.475 177.584 -0.182 0.000 1.181 199 A CA 1.812 53.730 52.037 -0.197 0.000 0.623 199 A CB -0.502 18.271 19.000 -0.378 0.000 0.818 199 A HN 1.985 nan 8.150 nan 0.000 0.443 200 A N -1.183 121.479 122.820 -0.263 0.000 2.412 200 A HA 0.570 4.890 4.320 0.000 0.000 0.253 200 A C 0.863 178.447 177.584 0.001 0.000 1.334 200 A CA 0.059 52.047 52.037 -0.081 0.000 0.929 200 A CB -0.505 18.432 19.000 -0.106 0.000 0.983 200 A HN 0.429 nan 8.150 nan 0.000 0.508 201 L N -1.910 119.310 121.223 -0.005 0.000 3.520 201 L HA 0.305 4.645 4.340 0.000 0.000 0.323 201 L C -0.549 176.329 176.870 0.014 0.000 1.246 201 L CA -0.167 54.676 54.840 0.006 0.000 1.085 201 L CB 0.286 42.340 42.059 -0.010 0.000 1.477 201 L HN 0.265 nan 8.230 nan 0.000 0.624 202 N N -0.366 118.348 118.700 0.022 0.000 2.732 202 N HA 0.564 5.304 4.740 0.000 0.000 0.259 202 N C -1.207 174.327 175.510 0.039 0.000 1.402 202 N CA -0.540 52.523 53.050 0.022 0.000 0.829 202 N CB 2.224 40.714 38.487 0.005 0.000 1.495 202 N HN -0.092 nan 8.380 nan 0.000 0.511 203 I N 1.274 121.862 120.570 0.030 0.000 2.330 203 I HA 0.348 4.518 4.170 0.000 0.000 0.289 203 I C -0.846 175.283 176.117 0.020 0.000 1.001 203 I CA -0.749 60.571 61.300 0.033 0.000 1.193 203 I CB 1.103 39.119 38.000 0.026 0.000 1.345 203 I HN 0.109 nan 8.210 nan 0.000 0.461 204 V N 8.945 128.872 119.914 0.022 0.000 2.293 204 V HA 0.292 4.412 4.120 0.000 0.000 0.275 204 V C -2.204 173.888 176.094 -0.004 0.000 1.021 204 V CA -1.843 60.457 62.300 0.001 0.000 0.815 204 V CB 1.123 32.940 31.823 -0.010 0.000 1.025 204 V HN 0.541 nan 8.190 nan 0.000 0.448 205 P HA 0.268 nan 4.420 nan 0.000 0.269 205 P C -0.191 177.096 177.300 -0.022 0.000 1.209 205 P CA 0.436 63.531 63.100 -0.009 0.000 0.776 205 P CB 0.625 32.320 31.700 -0.008 0.000 0.876 206 T N 0.409 114.950 114.554 -0.021 0.000 3.047 206 T HA 0.397 4.747 4.350 0.000 0.000 0.340 206 T C -0.508 174.177 174.700 -0.024 0.000 1.421 206 T CA -0.559 61.522 62.100 -0.032 0.000 1.090 206 T CB 0.336 69.174 68.868 -0.050 0.000 1.292 206 T HN 0.365 nan 8.240 nan 0.000 0.480 207 S N 2.578 118.265 115.700 -0.021 0.000 2.580 207 S HA 0.585 5.055 4.470 0.000 0.000 0.266 207 S C 0.180 174.767 174.600 -0.022 0.000 1.354 207 S CA -0.089 58.101 58.200 -0.016 0.000 1.008 207 S CB 1.140 64.333 63.200 -0.011 0.000 0.898 207 S HN 1.026 nan 8.310 nan 0.000 0.555 208 T N -0.361 114.183 114.554 -0.017 0.000 3.105 208 T HA 0.561 4.911 4.350 0.000 0.000 0.321 208 T C 0.363 175.055 174.700 -0.013 0.000 1.135 208 T CA -0.166 61.923 62.100 -0.018 0.000 1.053 208 T CB 0.903 69.764 68.868 -0.011 0.000 1.133 208 T HN 0.994 nan 8.240 nan 0.000 0.463 209 G N 1.915 110.706 108.800 -0.014 0.000 3.371 209 G HA2 0.469 4.429 3.960 0.000 0.000 0.248 209 G HA3 0.469 4.429 3.960 0.000 0.000 0.248 209 G C 1.291 176.184 174.900 -0.013 0.000 1.161 209 G CA 0.457 45.549 45.100 -0.012 0.000 0.796 209 G HN 0.966 nan 8.290 nan 0.000 0.539 210 A N 1.288 124.102 122.820 -0.011 0.000 1.855 210 A HA 0.257 4.577 4.320 0.000 0.000 0.215 210 A C 2.792 180.360 177.584 -0.026 0.000 1.191 210 A CA 2.023 54.053 52.037 -0.013 0.000 0.613 210 A CB -0.781 18.217 19.000 -0.004 0.000 0.829 210 A HN 0.751 nan 8.150 nan 0.000 0.442 211 A N 0.859 123.663 122.820 -0.026 0.000 1.927 211 A HA -0.250 4.070 4.320 0.000 0.000 0.220 211 A C 2.056 179.619 177.584 -0.034 0.000 1.185 211 A CA 2.233 54.249 52.037 -0.035 0.000 0.639 211 A CB -0.561 18.423 19.000 -0.027 0.000 0.820 211 A HN 0.724 nan 8.150 nan 0.000 0.451 212 K N -1.094 119.290 120.400 -0.026 0.000 2.356 212 K HA 0.459 4.779 4.320 0.000 0.000 0.195 212 K C 1.816 178.401 176.600 -0.026 0.000 1.037 212 K CA 0.760 57.032 56.287 -0.025 0.000 1.014 212 K CB -0.142 32.347 32.500 -0.019 0.000 0.815 212 K HN 0.257 nan 8.250 nan 0.000 0.507 213 A N 1.780 124.585 122.820 -0.024 0.000 2.014 213 A HA -0.015 4.305 4.320 0.000 0.000 0.218 213 A C 2.288 179.855 177.584 -0.029 0.000 1.163 213 A CA 0.844 52.867 52.037 -0.023 0.000 0.652 213 A CB -0.579 18.413 19.000 -0.014 0.000 0.808 213 A HN 0.099 nan 8.150 nan 0.000 0.449 214 V N 0.036 119.929 119.914 -0.036 0.000 2.392 214 V HA -0.296 3.824 4.120 0.000 0.000 0.249 214 V C 2.960 179.032 176.094 -0.037 0.000 1.059 214 V CA 1.862 64.136 62.300 -0.044 0.000 1.051 214 V CB -1.254 30.530 31.823 -0.066 0.000 0.658 214 V HN 0.595 nan 8.190 nan 0.000 0.455 215 A N -0.509 122.290 122.820 -0.035 0.000 2.070 215 A HA -0.100 4.221 4.320 0.000 0.000 0.220 215 A C 2.206 179.771 177.584 -0.031 0.000 1.159 215 A CA 1.396 53.415 52.037 -0.030 0.000 0.656 215 A CB -0.449 18.535 19.000 -0.026 0.000 0.800 215 A HN 0.534 nan 8.150 nan 0.000 0.453 216 L N -0.433 120.768 121.223 -0.037 0.000 2.056 216 L HA -0.127 4.213 4.340 0.000 0.000 0.207 216 L C 2.473 179.311 176.870 -0.054 0.000 1.078 216 L CA 1.647 56.457 54.840 -0.051 0.000 0.749 216 L CB -0.328 41.694 42.059 -0.062 0.000 0.901 216 L HN 0.464 nan 8.230 nan 0.000 0.433 217 V N -3.820 116.071 119.914 -0.038 0.000 3.590 217 V HA 0.163 4.283 4.120 0.000 0.000 0.265 217 V C 0.822 176.916 176.094 0.000 0.000 1.239 217 V CA 0.158 62.448 62.300 -0.017 0.000 1.117 217 V CB 0.197 32.022 31.823 0.002 0.000 0.818 217 V HN 0.205 nan 8.190 nan 0.000 0.451 218 L N 0.861 122.077 121.223 -0.011 0.000 2.481 218 L HA 0.428 4.768 4.340 0.000 0.000 0.255 218 L C -1.915 174.947 176.870 -0.013 0.000 1.192 218 L CA -1.372 53.463 54.840 -0.008 0.000 0.924 218 L CB 1.889 43.940 42.059 -0.014 0.000 1.179 218 L HN 0.008 nan 8.230 nan 0.000 0.491 219 P HA -0.233 nan 4.420 nan 0.000 0.218 219 P C 1.246 178.539 177.300 -0.012 0.000 1.154 219 P CA 1.369 64.462 63.100 -0.012 0.000 0.872 219 P CB 0.204 31.899 31.700 -0.008 0.000 0.790 220 N N -1.171 117.523 118.700 -0.009 0.000 2.588 220 N HA -0.121 4.619 4.740 0.000 0.000 0.190 220 N C 1.102 176.605 175.510 -0.012 0.000 1.094 220 N CA 0.745 53.790 53.050 -0.008 0.000 0.921 220 N CB -0.578 37.906 38.487 -0.006 0.000 0.959 220 N HN 0.019 nan 8.380 nan 0.000 0.448 221 L N -0.101 121.112 121.223 -0.017 0.000 2.640 221 L HA 0.160 4.500 4.340 0.000 0.000 0.230 221 L C 0.624 177.481 176.870 -0.022 0.000 1.123 221 L CA 0.140 54.966 54.840 -0.022 0.000 0.900 221 L CB -0.768 41.271 42.059 -0.034 0.000 1.146 221 L HN 0.227 nan 8.230 nan 0.000 0.484 222 K N 0.473 120.862 120.400 -0.019 0.000 2.484 222 K HA 0.156 4.476 4.320 0.000 0.000 0.280 222 K C 1.250 177.841 176.600 -0.015 0.000 1.013 222 K CA 1.016 57.292 56.287 -0.018 0.000 1.029 222 K CB 0.465 32.956 32.500 -0.016 0.000 0.902 222 K HN 0.262 nan 8.250 nan 0.000 0.481 223 G N 3.874 112.665 108.800 -0.015 0.000 2.284 223 G HA2 -0.341 3.619 3.960 0.000 0.000 0.261 223 G HA3 -0.341 3.619 3.960 0.000 0.000 0.261 223 G C 0.750 175.642 174.900 -0.013 0.000 0.997 223 G CA 0.752 45.844 45.100 -0.013 0.000 0.621 223 G HN 0.749 nan 8.290 nan 0.000 0.534 224 K N -0.412 119.979 120.400 -0.015 0.000 2.400 224 K HA 0.404 4.724 4.320 0.000 0.000 0.194 224 K C 0.736 177.325 176.600 -0.018 0.000 1.033 224 K CA 0.427 56.705 56.287 -0.014 0.000 1.021 224 K CB 0.291 32.783 32.500 -0.014 0.000 0.808 224 K HN 0.417 nan 8.250 nan 0.000 0.505 225 L N 1.449 122.658 121.223 -0.022 0.000 2.401 225 L HA 0.323 4.663 4.340 0.000 0.000 0.266 225 L C -0.877 175.980 176.870 -0.022 0.000 0.991 225 L CA -1.209 53.616 54.840 -0.026 0.000 0.818 225 L CB 1.920 43.955 42.059 -0.040 0.000 1.321 225 L HN 0.071 nan 8.230 nan 0.000 0.413 226 N N 0.490 119.179 118.700 -0.018 0.000 2.571 226 N HA 0.916 5.656 4.740 0.000 0.000 0.273 226 N C -0.764 174.738 175.510 -0.013 0.000 1.340 226 N CA -0.555 52.486 53.050 -0.014 0.000 0.789 226 N CB 2.423 40.903 38.487 -0.011 0.000 1.514 226 N HN 0.750 nan 8.380 nan 0.000 0.499 227 G N -1.475 107.319 108.800 -0.009 0.000 2.506 227 G HA2 0.564 4.524 3.960 0.000 0.000 0.292 227 G HA3 0.564 4.524 3.960 0.000 0.000 0.292 227 G C -1.745 173.154 174.900 -0.002 0.000 1.425 227 G CA -0.337 44.760 45.100 -0.005 0.000 0.788 227 G HN 0.997 nan 8.290 nan 0.000 0.490 228 I N -2.744 117.827 120.570 0.003 0.000 3.279 228 I HA 1.007 5.178 4.170 0.000 0.000 0.315 228 I C -0.152 175.973 176.117 0.012 0.000 1.187 228 I CA -1.617 59.684 61.300 0.003 0.000 0.953 228 I CB 1.731 39.732 38.000 0.001 0.000 1.279 228 I HN 1.267 nan 8.210 nan 0.000 0.465 229 A N 2.698 125.523 122.820 0.009 0.000 2.423 229 A HA 0.953 5.273 4.320 0.000 0.000 0.304 229 A C -1.296 176.300 177.584 0.020 0.000 1.104 229 A CA -0.696 51.353 52.037 0.021 0.000 0.757 229 A CB 1.532 20.532 19.000 -0.000 0.000 1.313 229 A HN 0.789 nan 8.150 nan 0.000 0.423 230 L N 2.343 123.591 121.223 0.041 0.000 2.518 230 L HA 0.355 4.695 4.340 0.000 0.000 0.262 230 L C -0.471 176.437 176.870 0.064 0.000 0.982 230 L CA -0.794 54.069 54.840 0.037 0.000 0.873 230 L CB 1.444 43.520 42.059 0.029 0.000 1.198 230 L HN 0.659 nan 8.230 nan 0.000 0.427 231 R N 2.476 123.012 120.500 0.061 0.000 2.401 231 R HA 0.430 4.770 4.340 0.000 0.000 0.299 231 R C -0.251 176.112 176.300 0.105 0.000 1.064 231 R CA -0.169 55.992 56.100 0.101 0.000 1.000 231 R CB 1.362 31.715 30.300 0.089 0.000 0.973 231 R HN 0.439 nan 8.270 nan 0.000 0.438 232 V N 0.614 120.599 119.914 0.120 0.000 3.046 232 V HA 0.525 4.645 4.120 0.000 0.000 0.316 232 V C -2.355 173.843 176.094 0.174 0.000 1.104 232 V CA -2.761 59.606 62.300 0.112 0.000 1.006 232 V CB 2.327 34.190 31.823 0.068 0.000 1.058 232 V HN 0.441 nan 8.190 nan 0.000 0.440 233 P HA 0.146 nan 4.420 nan 0.000 0.251 233 P C -0.212 177.183 177.300 0.158 0.000 1.624 233 P CA 0.698 63.966 63.100 0.280 0.000 0.907 233 P CB -0.925 30.881 31.700 0.176 0.000 1.867 234 T N -3.227 111.280 114.554 -0.079 0.000 2.876 234 T HA 0.407 4.757 4.350 0.000 0.000 0.289 234 T C -2.155 172.133 174.700 -0.687 0.000 1.014 234 T CA -2.422 59.545 62.100 -0.221 0.000 0.986 234 T CB 2.458 71.253 68.868 -0.121 0.000 1.021 234 T HN -0.161 nan 8.240 nan 0.000 0.458 235 P HA 0.057 nan 4.420 nan 0.000 0.222 235 P C 0.075 177.166 177.300 -0.347 0.000 1.153 235 P CA 0.737 63.513 63.100 -0.540 0.000 0.798 235 P CB 0.165 31.777 31.700 -0.146 0.000 0.796 236 N N -1.742 116.814 118.700 -0.239 0.000 2.710 236 N HA 0.372 5.112 4.740 0.000 0.000 0.257 236 N C -1.883 173.532 175.510 -0.159 0.000 1.327 236 N CA -0.501 52.448 53.050 -0.169 0.000 0.861 236 N CB 1.408 39.845 38.487 -0.084 0.000 1.532 236 N HN -0.278 nan 8.380 nan 0.000 0.499 237 V N 0.260 120.055 119.914 -0.200 0.000 3.288 237 V HA -0.080 4.040 4.120 0.000 0.000 0.473 237 V C -0.739 175.162 176.094 -0.323 0.000 0.682 237 V CA 0.165 62.341 62.300 -0.206 0.000 2.015 237 V CB -1.354 30.453 31.823 -0.026 0.000 2.472 237 V HN 0.815 nan 8.190 nan 0.000 0.499 238 S N 2.337 117.675 115.700 -0.603 0.000 2.745 238 S HA 0.944 5.414 4.470 0.000 0.000 0.306 238 S C -0.539 173.867 174.600 -0.324 0.000 1.137 238 S CA -0.317 57.515 58.200 -0.614 0.000 0.900 238 S CB 2.553 65.086 63.200 -1.113 0.000 1.176 238 S HN 1.713 nan 8.310 nan 0.000 0.520 239 V N 1.478 121.297 119.914 -0.159 0.000 2.851 239 V HA 0.743 4.863 4.120 0.000 0.000 0.307 239 V C -1.328 174.744 176.094 -0.036 0.000 1.129 239 V CA -0.650 61.526 62.300 -0.207 0.000 0.932 239 V CB 1.849 33.201 31.823 -0.786 0.000 1.024 239 V HN 0.881 nan 8.190 nan 0.000 0.426 240 V N 3.211 123.120 119.914 -0.009 0.000 2.435 240 V HA 0.734 4.854 4.120 0.000 0.000 0.290 240 V C -0.732 175.342 176.094 -0.035 0.000 1.030 240 V CA -0.237 62.085 62.300 0.036 0.000 0.881 240 V CB 1.733 33.624 31.823 0.115 0.000 0.983 240 V HN 0.942 nan 8.190 nan 0.000 0.445 241 D N 4.979 125.369 120.400 -0.018 0.000 2.454 241 D HA 0.387 5.027 4.640 0.000 0.000 0.225 241 D C -0.874 175.447 176.300 0.035 0.000 1.081 241 D CA -0.182 53.801 54.000 -0.029 0.000 0.864 241 D CB 1.339 42.111 40.800 -0.047 0.000 1.040 241 D HN 0.709 nan 8.370 nan 0.000 0.517 242 L N 4.336 125.617 121.223 0.097 0.000 2.307 242 L HA 0.557 4.897 4.340 0.000 0.000 0.284 242 L C -1.365 175.557 176.870 0.086 0.000 1.023 242 L CA -0.547 54.363 54.840 0.118 0.000 0.810 242 L CB 1.778 43.978 42.059 0.235 0.000 1.231 242 L HN 0.130 nan 8.230 nan 0.000 0.423 243 V N 6.026 125.967 119.914 0.045 0.000 2.483 243 V HA 0.664 4.784 4.120 0.000 0.000 0.297 243 V C -0.547 175.558 176.094 0.018 0.000 1.027 243 V CA -0.401 61.917 62.300 0.029 0.000 0.855 243 V CB 1.881 33.712 31.823 0.013 0.000 0.995 243 V HN 0.702 nan 8.190 nan 0.000 0.424 244 V N 2.504 122.427 119.914 0.016 0.000 3.040 244 V HA 0.716 4.836 4.120 0.000 0.000 0.312 244 V C -0.736 175.354 176.094 -0.006 0.000 1.115 244 V CA -0.876 61.427 62.300 0.005 0.000 0.998 244 V CB 1.972 33.802 31.823 0.011 0.000 1.042 244 V HN 0.876 nan 8.190 nan 0.000 0.433 245 Q N 1.955 121.752 119.800 -0.004 0.000 2.347 245 Q HA 0.686 5.026 4.340 0.000 0.000 0.262 245 Q C -0.675 175.326 176.000 0.001 0.000 0.980 245 Q CA -0.667 55.133 55.803 -0.006 0.000 0.867 245 Q CB 1.871 30.608 28.738 -0.002 0.000 1.242 245 Q HN 1.141 nan 8.270 nan 0.000 0.453 246 V N 1.234 121.145 119.914 -0.005 0.000 2.973 246 V HA 0.472 4.592 4.120 0.000 0.000 0.314 246 V C 0.580 176.697 176.094 0.039 0.000 1.066 246 V CA -0.329 61.987 62.300 0.026 0.000 1.021 246 V CB 1.574 33.409 31.823 0.019 0.000 1.076 246 V HN 0.872 nan 8.190 nan 0.000 0.462 247 S N 0.200 115.939 115.700 0.065 0.000 2.356 247 S HA 0.030 4.500 4.470 0.000 0.000 0.219 247 S C 0.997 175.639 174.600 0.069 0.000 1.036 247 S CA 0.804 59.036 58.200 0.054 0.000 0.965 247 S CB -0.215 63.013 63.200 0.047 0.000 0.864 247 S HN 0.834 nan 8.310 nan 0.000 0.471 248 K N 2.659 123.128 120.400 0.115 0.000 2.339 248 K HA 0.109 4.429 4.320 0.000 0.000 0.286 248 K C -0.854 175.830 176.600 0.140 0.000 1.050 248 K CA -0.119 56.252 56.287 0.140 0.000 0.956 248 K CB 0.412 33.023 32.500 0.185 0.000 0.990 248 K HN 0.066 nan 8.250 nan 0.000 0.475 249 K N 2.439 122.899 120.400 0.100 0.000 2.350 249 K HA 0.044 4.364 4.320 0.000 0.000 0.279 249 K C 0.129 176.786 176.600 0.094 0.000 1.027 249 K CA 0.174 56.505 56.287 0.074 0.000 0.969 249 K CB 1.296 33.842 32.500 0.078 0.000 0.954 249 K HN 0.632 nan 8.250 nan 0.000 0.474 250 T N 1.766 116.321 114.554 0.001 0.000 2.654 250 T HA 0.719 5.069 4.350 0.000 0.000 0.289 250 T C -1.852 172.849 174.700 0.002 0.000 1.062 250 T CA -0.826 61.220 62.100 -0.090 0.000 1.041 250 T CB 0.636 69.208 68.868 -0.493 0.000 1.417 250 T HN 0.426 nan 8.240 nan 0.000 0.510 251 F N -0.802 119.097 119.950 -0.086 0.000 2.613 251 F HA 0.837 5.364 4.527 0.000 0.000 0.310 251 F C 1.082 176.842 175.800 -0.066 0.000 1.085 251 F CA -0.802 57.160 58.000 -0.062 0.000 0.945 251 F CB 0.406 39.394 39.000 -0.021 0.000 1.298 251 F HN 0.648 nan 8.300 nan 0.000 0.455 252 A N 0.641 123.506 122.820 0.074 0.000 1.909 252 A HA -0.293 4.027 4.320 0.000 0.000 0.221 252 A C 1.846 179.432 177.584 0.003 0.000 1.223 252 A CA 2.758 54.808 52.037 0.022 0.000 0.658 252 A CB -1.061 17.985 19.000 0.076 0.000 0.831 252 A HN 0.915 nan 8.150 nan 0.000 0.462 253 E N -0.802 119.478 120.200 0.134 0.000 2.118 253 E HA -0.165 4.185 4.350 0.000 0.000 0.195 253 E C 1.969 178.526 176.600 -0.072 0.000 0.992 253 E CA 1.399 57.873 56.400 0.122 0.000 0.804 253 E CB -0.257 29.645 29.700 0.337 0.000 0.741 253 E HN 0.856 nan 8.360 nan 0.000 0.458 254 E N 0.154 120.057 120.200 -0.496 0.000 2.106 254 E HA -0.157 4.193 4.350 0.000 0.000 0.192 254 E C 1.853 178.349 176.600 -0.174 0.000 0.984 254 E CA 1.104 57.199 56.400 -0.509 0.000 0.806 254 E CB 0.130 29.165 29.700 -1.108 0.000 0.750 254 E HN 0.083 nan 8.360 nan 0.000 0.458 255 V N 1.499 121.273 119.914 -0.234 0.000 2.261 255 V HA -0.300 3.820 4.120 0.000 0.000 0.246 255 V C 1.952 177.919 176.094 -0.213 0.000 1.047 255 V CA 2.305 64.475 62.300 -0.216 0.000 1.015 255 V CB -0.825 30.824 31.823 -0.289 0.000 0.642 255 V HN 0.369 nan 8.190 nan 0.000 0.446 256 N N 0.357 119.052 118.700 -0.010 0.000 2.061 256 N HA -0.230 4.510 4.740 0.000 0.000 0.193 256 N C 1.965 177.525 175.510 0.083 0.000 1.030 256 N CA 1.337 54.479 53.050 0.153 0.000 0.856 256 N CB -0.355 38.208 38.487 0.127 0.000 1.023 256 N HN 0.490 nan 8.380 nan 0.000 0.424 257 A N 1.298 124.129 122.820 0.018 0.000 1.917 257 A HA -0.169 4.151 4.320 0.000 0.000 0.219 257 A C 2.356 179.932 177.584 -0.014 0.000 1.182 257 A CA 1.984 54.030 52.037 0.014 0.000 0.633 257 A CB -0.995 18.006 19.000 0.001 0.000 0.819 257 A HN 0.399 nan 8.150 nan 0.000 0.448 258 A N -1.214 121.549 122.820 -0.094 0.000 1.902 258 A HA 0.009 4.329 4.320 0.000 0.000 0.217 258 A C 1.927 179.462 177.584 -0.082 0.000 1.181 258 A CA 1.656 53.602 52.037 -0.152 0.000 0.623 258 A CB -0.720 18.124 19.000 -0.260 0.000 0.818 258 A HN 0.448 nan 8.150 nan 0.000 0.443 259 F N 0.012 119.998 119.950 0.060 0.000 2.102 259 F HA -0.103 4.424 4.527 0.000 0.000 0.298 259 F C 2.544 178.361 175.800 0.029 0.000 1.105 259 F CA 1.443 59.472 58.000 0.049 0.000 1.239 259 F CB -0.730 38.287 39.000 0.027 0.000 0.991 259 F HN 0.131 nan 8.300 nan 0.000 0.474 260 R N 0.160 120.784 120.500 0.207 0.000 2.091 260 R HA -0.172 4.168 4.340 0.000 0.000 0.238 260 R C 1.819 178.174 176.300 0.090 0.000 1.136 260 R CA 1.627 57.797 56.100 0.118 0.000 0.959 260 R CB -0.662 29.688 30.300 0.084 0.000 0.856 260 R HN 0.241 nan 8.270 nan 0.000 0.437 261 D N 0.224 120.666 120.400 0.069 0.000 2.087 261 D HA -0.120 4.520 4.640 0.000 0.000 0.192 261 D C 2.021 178.358 176.300 0.062 0.000 0.993 261 D CA 1.535 55.561 54.000 0.045 0.000 0.828 261 D CB -0.397 40.408 40.800 0.008 0.000 0.968 261 D HN 0.014 nan 8.370 nan 0.000 0.448 262 S N 0.397 116.147 115.700 0.084 0.000 2.370 262 S HA -0.177 4.293 4.470 0.000 0.000 0.226 262 S C 2.088 176.759 174.600 0.118 0.000 1.033 262 S CA 1.173 59.435 58.200 0.104 0.000 1.011 262 S CB -0.368 62.923 63.200 0.152 0.000 0.852 262 S HN 0.391 nan 8.310 nan 0.000 0.457 263 A N 1.518 124.418 122.820 0.133 0.000 1.986 263 A HA -0.156 4.164 4.320 0.000 0.000 0.220 263 A C 1.891 179.542 177.584 0.112 0.000 1.171 263 A CA 1.459 53.569 52.037 0.122 0.000 0.640 263 A CB -0.326 18.727 19.000 0.089 0.000 0.811 263 A HN 0.351 nan 8.150 nan 0.000 0.451 264 E N -1.164 119.090 120.200 0.089 0.000 2.474 264 E HA 0.130 4.480 4.350 0.000 0.000 0.194 264 E C 1.272 177.912 176.600 0.068 0.000 1.041 264 E CA 0.601 57.047 56.400 0.077 0.000 0.874 264 E CB 0.284 30.020 29.700 0.059 0.000 0.914 264 E HN 0.717 nan 8.360 nan 0.000 0.498 265 K N 0.202 120.643 120.400 0.069 0.000 3.248 265 K HA 0.056 4.376 4.320 0.000 0.000 0.255 265 K C 1.749 178.385 176.600 0.059 0.000 1.395 265 K CA 0.238 56.558 56.287 0.056 0.000 1.139 265 K CB 0.257 32.782 32.500 0.041 0.000 2.091 265 K HN -0.075 nan 8.250 nan 0.000 0.408 266 E N 1.533 121.768 120.200 0.058 0.000 2.153 266 E HA -0.166 4.184 4.350 0.000 0.000 0.194 266 E C 1.135 177.779 176.600 0.074 0.000 0.988 266 E CA 1.278 57.713 56.400 0.058 0.000 0.811 266 E CB 0.098 29.828 29.700 0.051 0.000 0.746 266 E HN 0.313 nan 8.360 nan 0.000 0.466 267 L N 1.234 122.515 121.223 0.097 0.000 2.872 267 L HA 0.241 4.581 4.340 0.000 0.000 0.245 267 L C 0.400 177.355 176.870 0.141 0.000 1.211 267 L CA -0.668 54.243 54.840 0.119 0.000 1.013 267 L CB 0.295 42.440 42.059 0.143 0.000 1.326 267 L HN -0.093 nan 8.230 nan 0.000 0.525 268 K N 1.380 121.853 120.400 0.121 0.000 2.466 268 K HA 0.165 4.485 4.320 0.000 0.000 0.278 268 K C 1.208 177.887 176.600 0.132 0.000 1.048 268 K CA 1.280 57.649 56.287 0.137 0.000 1.088 268 K CB 0.100 32.657 32.500 0.096 0.000 0.884 268 K HN 0.289 nan 8.250 nan 0.000 0.478 269 G N 3.469 112.389 108.800 0.201 0.000 2.225 269 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 269 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 269 G C 0.562 175.481 174.900 0.031 0.000 0.988 269 G CA 0.313 45.438 45.100 0.041 0.000 0.625 269 G HN 0.531 nan 8.290 nan 0.000 0.527 270 I N -0.566 120.122 120.570 0.196 0.000 3.445 270 I HA 0.512 4.682 4.170 0.000 0.000 0.288 270 I C 0.621 176.942 176.117 0.340 0.000 1.198 270 I CA 0.192 61.613 61.300 0.202 0.000 1.417 270 I CB 0.495 38.572 38.000 0.128 0.000 1.205 270 I HN 0.278 nan 8.210 nan 0.000 0.448 271 L N -0.044 121.384 121.223 0.341 0.000 2.362 271 L HA 0.637 4.977 4.340 0.000 0.000 0.271 271 L C -1.350 175.565 176.870 0.075 0.000 1.002 271 L CA -0.183 54.784 54.840 0.211 0.000 0.818 271 L CB 1.549 43.696 42.059 0.146 0.000 1.298 271 L HN -0.051 nan 8.230 nan 0.000 0.420 272 D N 1.902 122.184 120.400 -0.196 0.000 2.570 272 D HA 0.659 5.299 4.640 0.000 0.000 0.244 272 D C -1.738 174.405 176.300 -0.261 0.000 1.178 272 D CA -0.109 53.636 54.000 -0.425 0.000 0.881 272 D CB 2.604 42.696 40.800 -1.179 0.000 1.453 272 D HN 0.314 nan 8.370 nan 0.000 0.447 273 V N 1.349 121.155 119.914 -0.180 0.000 2.487 273 V HA 0.372 4.492 4.120 0.000 0.000 0.298 273 V C -0.295 175.763 176.094 -0.059 0.000 1.028 273 V CA -0.933 61.310 62.300 -0.096 0.000 0.860 273 V CB 1.525 33.346 31.823 -0.003 0.000 0.991 273 V HN 0.748 nan 8.190 nan 0.000 0.427 274 C N 4.146 123.442 119.300 -0.006 0.000 2.281 274 C HA 0.495 4.955 4.460 0.000 0.000 0.325 274 C C 1.027 176.053 174.990 0.059 0.000 1.282 274 C CA -0.352 58.698 59.018 0.053 0.000 1.640 274 C CB 0.208 28.063 27.740 0.191 0.000 2.288 274 C HN 0.948 nan 8.230 nan 0.000 0.507 275 D N 2.462 122.883 120.400 0.035 0.000 2.349 275 D HA 0.066 4.706 4.640 0.000 0.000 0.214 275 D C 0.487 176.806 176.300 0.032 0.000 1.063 275 D CA 0.412 54.434 54.000 0.036 0.000 0.847 275 D CB 0.463 41.279 40.800 0.027 0.000 0.933 275 D HN 0.777 nan 8.370 nan 0.000 0.513 276 E N 1.908 122.121 120.200 0.021 0.000 2.248 276 E HA 0.297 4.647 4.350 0.000 0.000 0.272 276 E C -2.401 174.209 176.600 0.017 0.000 1.008 276 E CA -2.062 54.339 56.400 0.002 0.000 0.856 276 E CB 0.964 30.642 29.700 -0.037 0.000 1.120 276 E HN -0.125 nan 8.360 nan 0.000 0.397 277 P HA 0.115 nan 4.420 nan 0.000 0.256 277 P C -0.486 176.808 177.300 -0.010 0.000 1.688 277 P CA 0.278 63.395 63.100 0.029 0.000 1.162 277 P CB -0.022 31.691 31.700 0.021 0.000 1.870 278 L N 2.684 123.898 121.223 -0.016 0.000 2.376 278 L HA 0.638 4.978 4.340 0.000 0.000 0.267 278 L C 0.990 177.787 176.870 -0.121 0.000 1.035 278 L CA -1.303 53.439 54.840 -0.163 0.000 0.800 278 L CB 1.443 43.240 42.059 -0.437 0.000 1.290 278 L HN 0.077 nan 8.230 nan 0.000 0.462 279 V N -3.055 116.696 119.914 -0.272 0.000 3.113 279 V HA 0.381 4.501 4.120 0.000 0.000 0.316 279 V C 0.980 176.787 176.094 -0.479 0.000 1.125 279 V CA -0.038 62.126 62.300 -0.226 0.000 1.026 279 V CB 1.406 33.171 31.823 -0.096 0.000 1.080 279 V HN 0.924 nan 8.190 nan 0.000 0.444 280 S N 0.729 116.206 115.700 -0.372 0.000 2.389 280 S HA -0.235 4.235 4.470 0.000 0.000 0.231 280 S C 1.795 176.294 174.600 -0.169 0.000 1.052 280 S CA 2.206 60.239 58.200 -0.278 0.000 1.053 280 S CB -0.803 62.490 63.200 0.154 0.000 0.886 280 S HN 1.380 nan 8.310 nan 0.000 0.456 281 V N 2.764 122.578 119.914 -0.168 0.000 2.407 281 V HA -0.156 3.964 4.120 0.000 0.000 0.248 281 V C 1.807 177.753 176.094 -0.247 0.000 1.055 281 V CA 2.499 64.703 62.300 -0.159 0.000 1.049 281 V CB -0.967 30.777 31.823 -0.131 0.000 0.662 281 V HN 0.493 nan 8.190 nan 0.000 0.455 282 D N -0.120 120.034 120.400 -0.410 0.000 2.311 282 D HA -0.162 4.478 4.640 0.000 0.000 0.212 282 D C 1.416 177.296 176.300 -0.701 0.000 0.972 282 D CA 1.351 55.001 54.000 -0.582 0.000 0.887 282 D CB -0.227 40.107 40.800 -0.776 0.000 0.915 282 D HN 0.603 nan 8.370 nan 0.000 0.497 283 F N 0.594 120.368 119.950 -0.293 0.000 2.660 283 F HA 0.179 4.706 4.527 0.000 0.000 0.302 283 F C 1.080 176.814 175.800 -0.111 0.000 1.103 283 F CA -0.333 57.547 58.000 -0.200 0.000 1.340 283 F CB 0.044 38.900 39.000 -0.240 0.000 1.048 283 F HN -0.422 nan 8.300 nan 0.000 0.551 284 R N -0.815 119.659 120.500 -0.042 0.000 2.491 284 R HA 0.150 4.490 4.340 0.000 0.000 0.283 284 R C 0.641 176.862 176.300 -0.131 0.000 1.072 284 R CA 0.241 56.303 56.100 -0.063 0.000 1.048 284 R CB 0.406 30.640 30.300 -0.110 0.000 0.983 284 R HN 0.302 nan 8.270 nan 0.000 0.450 285 C N 1.490 120.678 119.300 -0.187 0.000 4.475 285 C HA -0.172 4.288 4.460 0.000 0.000 0.280 285 C C 0.914 175.806 174.990 -0.164 0.000 1.338 285 C CA 0.939 59.643 59.018 -0.523 0.000 1.893 285 C CB -2.393 24.930 27.740 -0.694 0.000 1.299 285 C HN 0.898 nan 8.230 nan 0.000 0.767 286 S N 0.456 116.237 115.700 0.136 0.000 2.505 286 S HA 0.257 4.727 4.470 0.000 0.000 0.276 286 S C 0.965 175.787 174.600 0.370 0.000 1.274 286 S CA 0.022 58.404 58.200 0.304 0.000 1.053 286 S CB 0.475 63.929 63.200 0.423 0.000 0.919 286 S HN 0.376 nan 8.310 nan 0.000 0.490 287 D N 3.748 124.276 120.400 0.214 0.000 2.363 287 D HA 0.077 4.717 4.640 0.000 0.000 0.226 287 D C -0.150 176.079 176.300 -0.119 0.000 1.020 287 D CA 0.504 54.534 54.000 0.049 0.000 0.892 287 D CB -0.073 40.645 40.800 -0.136 0.000 0.900 287 D HN 0.514 nan 8.370 nan 0.000 0.531 288 F N 0.356 120.412 119.950 0.176 0.000 2.375 288 F HA 0.145 4.672 4.527 0.000 0.000 0.333 288 F C 1.884 177.777 175.800 0.155 0.000 1.104 288 F CA -0.526 57.557 58.000 0.138 0.000 1.149 288 F CB 1.238 40.310 39.000 0.121 0.000 1.190 288 F HN -0.310 nan 8.300 nan 0.000 0.533 289 S N -0.390 115.481 115.700 0.286 0.000 2.446 289 S HA -0.017 4.453 4.470 0.000 0.000 0.225 289 S C 0.613 175.321 174.600 0.179 0.000 1.016 289 S CA 0.936 59.261 58.200 0.208 0.000 0.943 289 S CB -0.053 63.224 63.200 0.128 0.000 0.786 289 S HN 0.739 nan 8.310 nan 0.000 0.508 290 T N 0.858 115.526 114.554 0.191 0.000 3.172 290 T HA 0.436 4.786 4.350 0.000 0.000 0.320 290 T C -1.447 173.250 174.700 -0.004 0.000 1.085 290 T CA -0.500 61.643 62.100 0.071 0.000 1.052 290 T CB 1.812 70.715 68.868 0.058 0.000 1.107 290 T HN -0.159 nan 8.240 nan 0.000 0.458 291 T N 6.365 120.869 114.554 -0.083 0.000 2.864 291 T HA 0.452 4.802 4.350 0.000 0.000 0.310 291 T C 0.294 174.847 174.700 -0.245 0.000 1.040 291 T CA -0.695 61.305 62.100 -0.167 0.000 0.977 291 T CB 0.249 69.063 68.868 -0.090 0.000 0.976 291 T HN 0.627 nan 8.240 nan 0.000 0.459 292 I N 2.701 123.068 120.570 -0.338 0.000 2.634 292 I HA 0.129 4.299 4.170 0.000 0.000 0.284 292 I C 0.851 176.876 176.117 -0.153 0.000 1.124 292 I CA -0.063 60.994 61.300 -0.405 0.000 1.417 292 I CB 0.497 38.169 38.000 -0.548 0.000 1.396 292 I HN 0.621 nan 8.210 nan 0.000 0.571 293 D N 4.285 124.615 120.400 -0.116 0.000 2.557 293 D HA 0.070 4.710 4.640 0.000 0.000 0.236 293 D C 1.431 177.741 176.300 0.016 0.000 1.154 293 D CA -0.066 53.966 54.000 0.054 0.000 0.985 293 D CB 0.679 41.556 40.800 0.128 0.000 1.010 293 D HN 0.627 nan 8.370 nan 0.000 0.516 294 S N 1.104 116.817 115.700 0.022 0.000 2.414 294 S HA -0.346 4.124 4.470 0.000 0.000 0.241 294 S C 1.886 176.517 174.600 0.051 0.000 1.079 294 S CA 2.001 60.228 58.200 0.046 0.000 1.087 294 S CB -0.596 62.639 63.200 0.060 0.000 0.927 294 S HN 0.393 nan 8.310 nan 0.000 0.456 295 S N 1.134 116.867 115.700 0.056 0.000 2.555 295 S HA 0.216 4.686 4.470 0.000 0.000 0.230 295 S C 1.549 176.175 174.600 0.044 0.000 0.978 295 S CA 0.587 58.818 58.200 0.053 0.000 0.934 295 S CB -0.612 62.622 63.200 0.057 0.000 0.766 295 S HN 0.606 nan 8.310 nan 0.000 0.533 296 L N 0.772 122.014 121.223 0.032 0.000 2.513 296 L HA 0.169 4.509 4.340 0.000 0.000 0.222 296 L C 0.617 177.490 176.870 0.005 0.000 1.096 296 L CA -0.014 54.833 54.840 0.013 0.000 0.857 296 L CB -0.617 41.436 42.059 -0.011 0.000 1.026 296 L HN 0.179 nan 8.230 nan 0.000 0.469 297 T N 2.666 117.229 114.554 0.014 0.000 2.905 297 T HA 0.139 4.489 4.350 0.000 0.000 0.299 297 T C 0.014 174.728 174.700 0.023 0.000 1.024 297 T CA 0.870 62.986 62.100 0.026 0.000 1.151 297 T CB 0.207 69.110 68.868 0.059 0.000 0.987 297 T HN 0.065 nan 8.240 nan 0.000 0.535 298 M N 2.500 122.108 119.600 0.013 0.000 2.550 298 M HA 0.597 5.077 4.480 0.000 0.000 0.292 298 M C -1.254 175.043 176.300 -0.004 0.000 1.221 298 M CA -1.071 54.235 55.300 0.011 0.000 0.873 298 M CB 2.723 35.328 32.600 0.009 0.000 1.727 298 M HN 0.191 nan 8.290 nan 0.000 0.459 299 V N 2.269 122.183 119.914 0.000 0.000 2.569 299 V HA 0.521 4.641 4.120 0.000 0.000 0.301 299 V C -1.165 174.930 176.094 0.002 0.000 1.044 299 V CA -0.494 61.796 62.300 -0.016 0.000 0.874 299 V CB 1.821 33.631 31.823 -0.022 0.000 1.002 299 V HN 0.879 nan 8.190 nan 0.000 0.424 300 M N 4.332 123.929 119.600 -0.005 0.000 2.072 300 M HA 0.737 5.217 4.480 0.000 0.000 0.331 300 M C 0.561 176.861 176.300 0.001 0.000 1.004 300 M CA 0.628 55.929 55.300 0.002 0.000 0.952 300 M CB 0.763 33.363 32.600 0.001 0.000 1.511 300 M HN 1.088 nan 8.290 nan 0.000 0.422 301 G N 3.302 112.107 108.800 0.007 0.000 2.149 301 G HA2 -0.201 3.759 3.960 0.000 0.000 0.235 301 G HA3 -0.201 3.759 3.960 0.000 0.000 0.235 301 G C 0.202 175.108 174.900 0.010 0.000 1.018 301 G CA 0.074 45.178 45.100 0.007 0.000 0.728 301 G HN 0.890 nan 8.290 nan 0.000 0.508 302 D N -0.990 119.420 120.400 0.017 0.000 2.332 302 D HA -0.211 4.429 4.640 0.000 0.000 0.166 302 D C 0.953 177.250 176.300 -0.006 0.000 1.574 302 D CA 2.402 56.417 54.000 0.025 0.000 1.598 302 D CB -1.341 39.479 40.800 0.034 0.000 1.354 302 D HN 0.923 nan 8.370 nan 0.000 0.481 303 D N -0.281 120.108 120.400 -0.018 0.000 2.539 303 D HA 0.134 4.774 4.640 0.000 0.000 0.232 303 D C 0.492 176.764 176.300 -0.046 0.000 1.256 303 D CA -0.221 53.754 54.000 -0.041 0.000 0.810 303 D CB -0.452 40.340 40.800 -0.014 0.000 1.090 303 D HN 0.271 nan 8.370 nan 0.000 0.519 304 M N 2.304 121.882 119.600 -0.036 0.000 2.152 304 M HA 0.318 4.798 4.480 0.000 0.000 0.354 304 M C -1.341 174.936 176.300 -0.039 0.000 1.173 304 M CA -0.493 54.789 55.300 -0.028 0.000 1.110 304 M CB 0.930 33.522 32.600 -0.013 0.000 1.366 304 M HN -0.290 nan 8.290 nan 0.000 0.415 305 V N 4.771 124.652 119.914 -0.055 0.000 2.546 305 V HA 0.355 4.475 4.120 0.000 0.000 0.284 305 V C -0.052 176.041 176.094 -0.002 0.000 1.050 305 V CA -0.454 61.813 62.300 -0.056 0.000 0.981 305 V CB 1.445 33.203 31.823 -0.109 0.000 0.990 305 V HN 0.694 nan 8.190 nan 0.000 0.474 306 K N 3.696 124.101 120.400 0.009 0.000 2.450 306 K HA 0.698 5.018 4.320 0.000 0.000 0.257 306 K C -1.658 174.965 176.600 0.039 0.000 0.953 306 K CA -0.393 55.910 56.287 0.026 0.000 0.844 306 K CB 1.813 34.317 32.500 0.007 0.000 1.103 306 K HN 0.524 nan 8.250 nan 0.000 0.429 307 V N 5.545 125.502 119.914 0.073 0.000 2.769 307 V HA 0.564 4.684 4.120 0.000 0.000 0.312 307 V C -0.387 175.643 176.094 -0.106 0.000 1.061 307 V CA -0.889 61.422 62.300 0.018 0.000 0.931 307 V CB 2.003 33.906 31.823 0.134 0.000 1.010 307 V HN 0.697 nan 8.190 nan 0.000 0.433 308 I N 2.618 123.031 120.570 -0.262 0.000 2.533 308 I HA 0.803 4.973 4.170 0.000 0.000 0.290 308 I C -0.222 175.573 176.117 -0.537 0.000 1.056 308 I CA -0.604 60.483 61.300 -0.355 0.000 1.057 308 I CB 2.041 39.856 38.000 -0.309 0.000 1.240 308 I HN 0.713 nan 8.210 nan 0.000 0.423 309 A N 5.499 127.967 122.820 -0.587 0.000 2.393 309 A HA 0.767 5.087 4.320 0.000 0.000 0.306 309 A C -1.818 175.529 177.584 -0.396 0.000 1.050 309 A CA -0.430 51.272 52.037 -0.559 0.000 0.724 309 A CB 0.894 19.445 19.000 -0.749 0.000 1.248 309 A HN 0.689 nan 8.150 nan 0.000 0.424 310 W N 0.464 121.542 121.300 -0.370 0.000 2.415 310 W HA 0.684 5.344 4.660 0.000 0.000 0.355 310 W C -0.404 176.091 176.519 -0.040 0.000 1.161 310 W CA 0.343 57.469 57.345 -0.366 0.000 1.315 310 W CB 1.145 29.918 29.460 -1.146 0.000 1.261 310 W HN 0.753 nan 8.180 nan 0.000 0.636 311 Y N -1.148 119.202 120.300 0.082 0.000 2.522 311 Y HA 0.216 4.766 4.550 0.000 0.000 0.326 311 Y C -1.384 174.596 175.900 0.133 0.000 1.198 311 Y CA -2.103 56.065 58.100 0.114 0.000 1.112 311 Y CB 0.406 38.929 38.460 0.105 0.000 1.342 311 Y HN 0.355 nan 8.280 nan 0.000 0.460 312 D N 3.924 124.433 120.400 0.181 0.000 2.422 312 D HA 0.078 4.718 4.640 0.000 0.000 0.227 312 D C 0.681 177.054 176.300 0.122 0.000 1.190 312 D CA 0.174 54.233 54.000 0.098 0.000 0.905 312 D CB 0.519 41.459 40.800 0.233 0.000 1.034 312 D HN 0.793 nan 8.370 nan 0.000 0.507 313 N N 3.945 122.576 118.700 -0.115 0.000 2.060 313 N HA -0.252 4.488 4.740 0.000 0.000 0.195 313 N C 1.114 176.742 175.510 0.195 0.000 1.028 313 N CA 1.272 54.368 53.050 0.076 0.000 0.861 313 N CB -0.119 38.333 38.487 -0.060 0.000 1.029 313 N HN 0.542 nan 8.380 nan 0.000 0.428 314 E N 0.085 120.371 120.200 0.143 0.000 1.999 314 E HA -0.120 4.230 4.350 0.000 0.000 0.194 314 E C 1.815 178.562 176.600 0.245 0.000 0.995 314 E CA 0.699 57.206 56.400 0.178 0.000 0.825 314 E CB -0.305 29.481 29.700 0.143 0.000 0.777 314 E HN 0.419 nan 8.360 nan 0.000 0.459 315 W N 1.458 122.810 121.300 0.086 0.000 2.358 315 W HA -0.117 4.543 4.660 0.000 0.000 0.303 315 W C 1.945 178.528 176.519 0.108 0.000 1.208 315 W CA 1.877 59.269 57.345 0.077 0.000 1.274 315 W CB -0.502 28.982 29.460 0.041 0.000 1.138 315 W HN 0.157 nan 8.180 nan 0.000 0.515 316 G N -0.406 108.607 108.800 0.355 0.000 2.433 316 G HA2 -0.389 3.571 3.960 0.000 0.000 0.216 316 G HA3 -0.389 3.571 3.960 0.000 0.000 0.216 316 G C 1.346 176.340 174.900 0.157 0.000 1.186 316 G CA 1.207 46.471 45.100 0.274 0.000 0.779 316 G HN 0.376 nan 8.290 nan 0.000 0.543 317 Y N 2.181 122.556 120.300 0.125 0.000 2.114 317 Y HA -0.224 4.326 4.550 0.000 0.000 0.282 317 Y C 3.166 179.076 175.900 0.017 0.000 1.165 317 Y CA 2.106 60.261 58.100 0.091 0.000 1.148 317 Y CB -0.322 38.212 38.460 0.123 0.000 0.972 317 Y HN 0.235 nan 8.280 nan 0.000 0.504 318 S N 0.130 115.866 115.700 0.059 0.000 2.383 318 S HA -0.247 4.223 4.470 0.000 0.000 0.229 318 S C 1.833 176.304 174.600 -0.215 0.000 1.030 318 S CA 1.357 59.521 58.200 -0.060 0.000 1.002 318 S CB -0.325 62.806 63.200 -0.115 0.000 0.829 318 S HN 0.536 nan 8.310 nan 0.000 0.467 319 Q N 0.651 120.254 119.800 -0.329 0.000 2.124 319 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 319 Q C 2.188 178.070 176.000 -0.197 0.000 0.977 319 Q CA 0.974 56.593 55.803 -0.306 0.000 0.850 319 Q CB -0.238 28.345 28.738 -0.258 0.000 0.901 319 Q HN 0.339 nan 8.270 nan 0.000 0.429 320 R N -0.054 120.327 120.500 -0.198 0.000 2.148 320 R HA -0.014 4.327 4.340 0.000 0.000 0.223 320 R C 2.231 178.399 176.300 -0.219 0.000 1.088 320 R CA 0.420 56.402 56.100 -0.197 0.000 0.985 320 R CB -0.718 29.447 30.300 -0.225 0.000 0.880 320 R HN 0.134 nan 8.270 nan 0.000 0.451 321 V N 0.283 120.049 119.914 -0.247 0.000 2.453 321 V HA -0.147 3.973 4.120 0.000 0.000 0.247 321 V C 2.469 178.596 176.094 0.055 0.000 1.048 321 V CA 1.156 63.375 62.300 -0.135 0.000 1.049 321 V CB -0.335 31.440 31.823 -0.080 0.000 0.672 321 V HN -0.019 nan 8.190 nan 0.000 0.457 322 V N 0.288 120.247 119.914 0.076 0.000 2.295 322 V HA -0.260 3.860 4.120 0.000 0.000 0.246 322 V C 2.324 178.398 176.094 -0.034 0.000 1.049 322 V CA 2.221 64.544 62.300 0.038 0.000 1.024 322 V CB -0.694 31.015 31.823 -0.190 0.000 0.648 322 V HN 0.560 nan 8.190 nan 0.000 0.447 323 D N -0.115 120.237 120.400 -0.080 0.000 2.123 323 D HA -0.176 4.464 4.640 0.000 0.000 0.196 323 D C 1.952 178.200 176.300 -0.086 0.000 0.992 323 D CA 1.255 55.206 54.000 -0.082 0.000 0.833 323 D CB -0.263 40.486 40.800 -0.085 0.000 0.954 323 D HN 0.350 nan 8.370 nan 0.000 0.455 324 L N 0.686 121.851 121.223 -0.096 0.000 2.141 324 L HA 0.026 4.366 4.340 0.000 0.000 0.209 324 L C 2.070 178.846 176.870 -0.157 0.000 1.094 324 L CA 1.356 56.115 54.840 -0.135 0.000 0.763 324 L CB -0.644 41.341 42.059 -0.123 0.000 0.908 324 L HN -0.052 nan 8.230 nan 0.000 0.437 325 A N -1.069 121.701 122.820 -0.084 0.000 1.929 325 A HA -0.148 4.172 4.320 0.000 0.000 0.216 325 A C 1.958 179.501 177.584 -0.068 0.000 1.176 325 A CA 1.528 53.528 52.037 -0.061 0.000 0.628 325 A CB -0.607 18.417 19.000 0.040 0.000 0.816 325 A HN 0.462 nan 8.150 nan 0.000 0.444 326 D N 0.215 120.577 120.400 -0.064 0.000 2.084 326 D HA -0.117 4.523 4.640 0.000 0.000 0.194 326 D C 1.866 178.131 176.300 -0.058 0.000 0.990 326 D CA 1.088 55.051 54.000 -0.061 0.000 0.826 326 D CB -0.366 40.398 40.800 -0.061 0.000 0.971 326 D HN 0.472 nan 8.370 nan 0.000 0.453 327 I N 0.446 120.963 120.570 -0.088 0.000 2.151 327 I HA -0.270 3.900 4.170 0.000 0.000 0.243 327 I C 2.451 178.505 176.117 -0.106 0.000 1.080 327 I CA 0.770 62.013 61.300 -0.095 0.000 1.339 327 I CB -0.141 37.766 38.000 -0.155 0.000 1.039 327 I HN -0.089 nan 8.210 nan 0.000 0.409 328 V N 0.833 120.604 119.914 -0.238 0.000 2.343 328 V HA -0.288 3.832 4.120 0.000 0.000 0.247 328 V C 2.541 178.766 176.094 0.217 0.000 1.051 328 V CA 2.055 64.233 62.300 -0.204 0.000 1.036 328 V CB -0.753 30.925 31.823 -0.242 0.000 0.654 328 V HN 0.526 nan 8.190 nan 0.000 0.451 329 A N -0.529 122.355 122.820 0.107 0.000 2.168 329 A HA -0.151 4.169 4.320 0.000 0.000 0.215 329 A C 1.831 179.488 177.584 0.123 0.000 1.152 329 A CA 1.620 53.706 52.037 0.082 0.000 0.716 329 A CB -0.700 18.234 19.000 -0.110 0.000 0.794 329 A HN 0.723 nan 8.150 nan 0.000 0.465 330 N N -0.296 118.473 118.700 0.114 0.000 2.353 330 N HA 0.033 4.774 4.740 0.000 0.000 0.185 330 N C -0.047 175.549 175.510 0.144 0.000 1.098 330 N CA -0.000 53.108 53.050 0.097 0.000 0.872 330 N CB 0.190 38.705 38.487 0.047 0.000 0.970 330 N HN 0.337 nan 8.380 nan 0.000 0.467 331 N N 0.013 118.851 118.700 0.230 0.000 2.480 331 N HA 0.005 4.745 4.740 0.000 0.000 0.281 331 N C -1.323 174.334 175.510 0.245 0.000 1.381 331 N CA -0.198 52.980 53.050 0.213 0.000 0.903 331 N CB 0.350 38.997 38.487 0.266 0.000 1.274 331 N HN 0.282 nan 8.380 nan 0.000 0.505 332 W N 2.965 124.294 121.300 0.048 0.000 2.497 332 W HA 0.125 4.785 4.660 0.000 0.000 0.354 332 W C 0.485 176.981 176.519 -0.039 0.000 1.111 332 W CA -0.039 57.326 57.345 0.033 0.000 1.510 332 W CB 0.439 29.911 29.460 0.020 0.000 1.466 332 W HN -0.047 nan 8.180 nan 0.000 0.409 333 K N 0.000 120.224 120.400 -0.294 0.000 2.780 333 K HA 0.000 4.320 4.320 0.000 0.000 0.191 333 K CA 0.000 56.067 56.287 -0.367 0.000 0.838 333 K CB 0.000 31.960 32.500 -0.899 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543