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_O 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 0.000 176.488 176.600 -0.187 0.000 0.988 0 K CA 0.000 56.210 56.287 -0.129 0.000 0.838 0 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 1 L N 3.238 124.303 121.223 -0.264 0.000 2.360 1 L HA 0.229 4.569 4.340 0.000 0.000 0.276 1 L C 0.136 176.852 176.870 -0.256 0.000 1.121 1 L CA -0.189 54.422 54.840 -0.381 0.000 0.845 1 L CB 0.271 41.988 42.059 -0.570 0.000 1.143 1 L HN 0.305 nan 8.230 nan 0.000 0.452 2 K N 3.633 123.900 120.400 -0.221 0.000 2.322 2 K HA 0.352 4.672 4.320 0.000 0.000 0.283 2 K C -0.437 176.048 176.600 -0.193 0.000 1.042 2 K CA -0.293 55.898 56.287 -0.159 0.000 0.958 2 K CB 2.037 34.468 32.500 -0.114 0.000 0.984 2 K HN 0.375 nan 8.250 nan 0.000 0.473 3 V N 0.420 120.232 119.914 -0.169 0.000 2.769 3 V HA 0.793 4.913 4.120 0.000 0.000 0.312 3 V C -1.234 174.705 176.094 -0.258 0.000 1.061 3 V CA -0.557 61.616 62.300 -0.211 0.000 0.931 3 V CB 1.778 33.525 31.823 -0.126 0.000 1.010 3 V HN 0.883 nan 8.190 nan 0.000 0.433 4 A N 6.030 128.598 122.820 -0.421 0.000 2.374 4 A HA 0.881 5.201 4.320 0.000 0.000 0.317 4 A C -0.831 176.529 177.584 -0.373 0.000 1.094 4 A CA -0.769 50.972 52.037 -0.493 0.000 0.765 4 A CB 1.360 19.664 19.000 -1.160 0.000 1.268 4 A HN 0.926 nan 8.150 nan 0.000 0.438 5 I N 2.125 122.583 120.570 -0.187 0.000 2.328 5 I HA 0.196 4.366 4.170 0.000 0.000 0.287 5 I C -0.300 175.839 176.117 0.038 0.000 1.012 5 I CA -0.411 60.827 61.300 -0.103 0.000 1.195 5 I CB 1.402 39.429 38.000 0.045 0.000 1.350 5 I HN 0.656 nan 8.210 nan 0.000 0.464 6 N N 5.172 123.897 118.700 0.042 0.000 2.462 6 N HA 0.548 5.288 4.740 0.000 0.000 0.242 6 N C -0.164 175.476 175.510 0.216 0.000 1.010 6 N CA 0.152 53.330 53.050 0.212 0.000 0.939 6 N CB 0.973 39.640 38.487 0.299 0.000 1.127 6 N HN 0.814 nan 8.380 nan 0.000 0.509 7 G N 3.001 111.946 108.800 0.242 0.000 2.721 7 G HA2 -0.193 3.767 3.960 0.000 0.000 0.462 7 G HA3 -0.193 3.767 3.960 0.000 0.000 0.462 7 G C -0.657 174.409 174.900 0.277 0.000 1.062 7 G CA -0.836 44.404 45.100 0.233 0.000 1.233 7 G HN 0.472 nan 8.290 nan 0.000 0.545 8 F N 3.304 123.306 119.950 0.088 0.000 2.733 8 F HA 0.488 5.015 4.527 -0.000 0.000 0.344 8 F C 1.278 177.124 175.800 0.078 0.000 1.179 8 F CA -0.051 57.995 58.000 0.078 0.000 1.316 8 F CB -0.174 38.874 39.000 0.080 0.000 1.577 8 F HN 0.562 nan 8.300 nan 0.000 0.591 9 G N 1.107 109.948 108.800 0.069 0.000 2.714 9 G HA2 0.116 4.076 3.960 0.000 0.000 0.197 9 G HA3 0.116 4.076 3.960 0.000 0.000 0.197 9 G C 1.223 176.088 174.900 -0.059 0.000 1.449 9 G CA -0.311 44.799 45.100 0.016 0.000 1.065 9 G HN 0.133 nan 8.290 nan 0.000 0.575 10 R N -0.683 119.815 120.500 -0.003 0.000 2.062 10 R HA -0.008 4.332 4.340 0.000 0.000 0.231 10 R C 2.496 178.805 176.300 0.015 0.000 1.136 10 R CA 0.700 56.801 56.100 0.001 0.000 0.948 10 R CB -1.017 29.312 30.300 0.047 0.000 0.845 10 R HN 0.385 nan 8.270 nan 0.000 0.430 11 I N 0.400 121.007 120.570 0.062 0.000 2.226 11 I HA -0.132 4.038 4.170 0.000 0.000 0.245 11 I C 2.436 178.609 176.117 0.094 0.000 1.100 11 I CA 1.564 62.935 61.300 0.119 0.000 1.374 11 I CB -1.856 36.247 38.000 0.171 0.000 1.057 11 I HN 0.222 nan 8.210 nan 0.000 0.413 12 G N 1.155 109.980 108.800 0.042 0.000 2.476 12 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 12 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 12 G C 1.875 176.730 174.900 -0.074 0.000 1.164 12 G CA 0.516 45.647 45.100 0.051 0.000 0.768 12 G HN 0.351 nan 8.290 nan 0.000 0.560 13 R N 0.063 120.319 120.500 -0.407 0.000 2.093 13 R HA 0.053 4.393 4.340 0.000 0.000 0.224 13 R C 2.341 178.516 176.300 -0.208 0.000 1.101 13 R CA 0.756 56.518 56.100 -0.562 0.000 0.979 13 R CB -0.483 29.402 30.300 -0.692 0.000 0.877 13 R HN 0.340 nan 8.270 nan 0.000 0.441 14 N N 0.742 119.392 118.700 -0.084 0.000 2.069 14 N HA -0.191 4.549 4.740 0.000 0.000 0.191 14 N C 1.720 177.161 175.510 -0.115 0.000 1.031 14 N CA 1.326 54.367 53.050 -0.016 0.000 0.852 14 N CB -0.193 38.334 38.487 0.067 0.000 1.018 14 N HN 0.070 nan 8.380 nan 0.000 0.423 15 F N 2.327 122.184 119.950 -0.155 0.000 2.065 15 F HA -0.197 4.330 4.527 0.000 0.000 0.298 15 F C 2.394 178.121 175.800 -0.122 0.000 1.112 15 F CA 1.244 59.152 58.000 -0.153 0.000 1.212 15 F CB -0.590 38.367 39.000 -0.073 0.000 0.975 15 F HN -0.025 nan 8.300 nan 0.000 0.476 16 L N 0.707 122.015 121.223 0.142 0.000 2.013 16 L HA -0.214 4.126 4.340 0.000 0.000 0.212 16 L C 1.155 177.975 176.870 -0.084 0.000 1.073 16 L CA 1.240 56.131 54.840 0.085 0.000 0.753 16 L CB -0.446 41.748 42.059 0.225 0.000 0.890 16 L HN 0.058 nan 8.230 nan 0.000 0.432 17 R N 0.146 120.530 120.500 -0.194 0.000 3.097 17 R HA -0.085 4.255 4.340 0.000 0.000 0.212 17 R C 0.371 176.668 176.300 -0.004 0.000 1.651 17 R CA 0.704 56.706 56.100 -0.162 0.000 1.134 17 R CB -0.880 29.303 30.300 -0.194 0.000 1.241 17 R HN 0.508 nan 8.270 nan 0.000 0.640 18 H N -0.175 118.857 119.070 -0.064 0.000 4.726 18 H HA -0.192 4.364 4.556 0.000 0.000 0.088 18 H C 1.291 176.659 175.328 0.068 0.000 0.592 18 H CA 1.788 57.879 56.048 0.072 0.000 1.105 18 H CB -1.299 28.628 29.762 0.275 0.000 0.472 18 H HN 0.592 nan 8.280 nan 0.000 0.732 19 G N 1.423 110.258 108.800 0.057 0.000 2.920 19 G HA2 0.087 4.047 3.960 0.000 0.000 0.208 19 G HA3 0.087 4.047 3.960 0.000 0.000 0.208 19 G C 0.591 175.461 174.900 -0.050 0.000 1.159 19 G CA 0.121 45.231 45.100 0.016 0.000 0.784 19 G HN 0.226 nan 8.290 nan 0.000 0.535 20 R N 0.759 121.204 120.500 -0.091 0.000 2.560 20 R HA 0.363 4.703 4.340 0.000 0.000 0.270 20 R C 0.226 176.468 176.300 -0.097 0.000 1.074 20 R CA -0.287 55.755 56.100 -0.096 0.000 1.140 20 R CB 0.634 30.859 30.300 -0.125 0.000 1.073 20 R HN 0.418 nan 8.270 nan 0.000 0.527 21 K N 0.524 120.877 120.400 -0.079 0.000 2.244 21 K HA 0.289 4.609 4.320 0.000 0.000 0.260 21 K C -0.838 175.722 176.600 -0.066 0.000 0.951 21 K CA -0.687 55.556 56.287 -0.073 0.000 0.826 21 K CB 1.265 33.731 32.500 -0.058 0.000 1.108 21 K HN 0.392 nan 8.250 nan 0.000 0.433 22 D N 0.398 120.760 120.400 -0.064 0.000 2.835 22 D HA -0.166 4.474 4.640 0.000 0.000 0.230 22 D C -0.592 175.670 176.300 -0.063 0.000 1.130 22 D CA 0.980 54.946 54.000 -0.057 0.000 0.738 22 D CB -1.302 39.470 40.800 -0.047 0.000 1.090 22 D HN 0.658 nan 8.370 nan 0.000 0.433 23 S N 0.999 116.655 115.700 -0.074 0.000 2.552 23 S HA 0.165 4.635 4.470 0.000 0.000 0.289 23 S C -0.804 173.751 174.600 -0.075 0.000 1.304 23 S CA -0.666 57.486 58.200 -0.081 0.000 1.063 23 S CB 1.166 64.312 63.200 -0.091 0.000 0.848 23 S HN 0.046 nan 8.310 nan 0.000 0.499 24 P HA 0.122 nan 4.420 nan 0.000 0.245 24 P C -0.168 177.068 177.300 -0.107 0.000 1.212 24 P CA 0.322 63.370 63.100 -0.088 0.000 0.774 24 P CB 0.062 31.710 31.700 -0.086 0.000 0.999 25 L N 0.034 121.202 121.223 -0.092 0.000 2.387 25 L HA 0.523 4.863 4.340 0.000 0.000 0.266 25 L C 0.114 176.944 176.870 -0.066 0.000 1.059 25 L CA -0.527 54.260 54.840 -0.088 0.000 0.801 25 L CB 0.693 42.724 42.059 -0.046 0.000 1.223 25 L HN -0.226 nan 8.230 nan 0.000 0.456 26 D N 1.302 121.664 120.400 -0.063 0.000 2.323 26 D HA 0.320 4.960 4.640 0.000 0.000 0.242 26 D C -0.977 175.307 176.300 -0.027 0.000 1.347 26 D CA -0.385 53.591 54.000 -0.040 0.000 0.988 26 D CB 0.870 41.638 40.800 -0.053 0.000 1.314 26 D HN 0.144 nan 8.370 nan 0.000 0.564 27 I N 4.780 125.360 120.570 0.016 0.000 2.578 27 I HA 0.126 4.296 4.170 0.000 0.000 0.286 27 I C 1.517 177.639 176.117 0.008 0.000 1.126 27 I CA 0.322 61.639 61.300 0.029 0.000 1.380 27 I CB 0.506 38.569 38.000 0.104 0.000 1.408 27 I HN 0.539 nan 8.210 nan 0.000 0.532 28 I N 3.025 123.581 120.570 -0.024 0.000 4.288 28 I HA 0.669 4.839 4.170 0.000 0.000 0.331 28 I C 0.618 176.735 176.117 -0.000 0.000 1.322 28 I CA -0.104 61.190 61.300 -0.010 0.000 1.149 28 I CB 0.316 38.308 38.000 -0.014 0.000 1.112 28 I HN 0.454 nan 8.210 nan 0.000 0.403 29 A N 1.570 124.376 122.820 -0.024 0.000 2.549 29 A HA 0.856 5.176 4.320 0.000 0.000 0.297 29 A C -1.191 176.390 177.584 -0.005 0.000 1.061 29 A CA -0.447 51.606 52.037 0.027 0.000 0.690 29 A CB 1.692 20.783 19.000 0.153 0.000 1.287 29 A HN 0.233 nan 8.150 nan 0.000 0.402 30 I N 1.313 121.888 120.570 0.010 0.000 2.619 30 I HA 0.426 4.596 4.170 0.000 0.000 0.292 30 I C -0.820 175.325 176.117 0.046 0.000 1.100 30 I CA -0.697 60.559 61.300 -0.074 0.000 1.043 30 I CB 2.616 40.368 38.000 -0.414 0.000 1.239 30 I HN 0.729 nan 8.210 nan 0.000 0.420 31 N N 4.294 123.067 118.700 0.123 0.000 2.371 31 N HA 0.451 5.191 4.740 0.000 0.000 0.291 31 N C -1.924 173.674 175.510 0.146 0.000 1.053 31 N CA -0.391 52.750 53.050 0.151 0.000 0.870 31 N CB 2.219 40.860 38.487 0.257 0.000 1.503 31 N HN 0.659 nan 8.380 nan 0.000 0.485 32 D N 0.435 120.903 120.400 0.113 0.000 2.615 32 D HA 0.206 4.846 4.640 0.000 0.000 0.267 32 D C 0.010 176.373 176.300 0.105 0.000 1.236 32 D CA -0.287 53.799 54.000 0.143 0.000 0.839 32 D CB 1.856 42.767 40.800 0.185 0.000 1.380 32 D HN 0.597 nan 8.370 nan 0.000 0.433 33 T N -1.436 113.181 114.554 0.105 0.000 3.194 33 T HA 0.365 4.715 4.350 0.000 0.000 0.251 33 T C 0.799 175.540 174.700 0.068 0.000 1.132 33 T CA -0.146 62.000 62.100 0.076 0.000 1.028 33 T CB 0.108 69.018 68.868 0.070 0.000 0.976 33 T HN 0.305 nan 8.240 nan 0.000 0.535 37 V N 0.793 120.731 119.914 0.039 0.000 2.231 37 V HA -0.236 3.884 4.120 0.000 0.000 0.248 37 V C 2.979 179.120 176.094 0.078 0.000 1.054 37 V CA 2.890 65.218 62.300 0.045 0.000 1.015 37 V CB -0.601 31.243 31.823 0.034 0.000 0.638 37 V HN 0.868 nan 8.190 nan 0.000 0.444 38 K N -0.450 119.993 120.400 0.072 0.000 2.052 38 K HA -0.343 3.977 4.320 0.000 0.000 0.215 38 K C 2.230 178.906 176.600 0.128 0.000 1.053 38 K CA 2.489 58.826 56.287 0.084 0.000 0.934 38 K CB -0.184 32.345 32.500 0.049 0.000 0.717 38 K HN 0.505 nan 8.250 nan 0.000 0.450 39 Q N -0.388 119.487 119.800 0.124 0.000 2.123 39 Q HA -0.028 4.312 4.340 0.000 0.000 0.199 39 Q C 2.017 178.162 176.000 0.241 0.000 0.966 39 Q CA 1.543 57.449 55.803 0.172 0.000 0.845 39 Q CB -0.123 28.700 28.738 0.140 0.000 0.907 39 Q HN 0.471 nan 8.270 nan 0.000 0.439 40 A N 0.015 122.971 122.820 0.227 0.000 1.877 40 A HA -0.242 4.078 4.320 0.000 0.000 0.216 40 A C 2.196 179.971 177.584 0.317 0.000 1.186 40 A CA 1.884 54.113 52.037 0.320 0.000 0.620 40 A CB -1.038 18.031 19.000 0.115 0.000 0.822 40 A HN 0.341 nan 8.150 nan 0.000 0.443 41 S N -1.445 114.387 115.700 0.219 0.000 2.348 41 S HA -0.250 4.220 4.470 0.000 0.000 0.221 41 S C 2.018 176.759 174.600 0.234 0.000 1.033 41 S CA 1.871 60.193 58.200 0.202 0.000 1.010 41 S CB -0.577 62.717 63.200 0.157 0.000 0.891 41 S HN 0.772 nan 8.310 nan 0.000 0.442 42 H N 1.003 120.178 119.070 0.175 0.000 2.289 42 H HA 0.033 4.589 4.556 -0.000 0.000 0.296 42 H C 1.813 177.286 175.328 0.242 0.000 1.091 42 H CA 2.248 58.433 56.048 0.229 0.000 1.274 42 H CB -0.390 29.490 29.762 0.196 0.000 1.364 42 H HN 0.362 nan 8.280 nan 0.000 0.490 43 L N -0.136 121.248 121.223 0.268 0.000 2.551 43 L HA -0.056 4.284 4.340 0.000 0.000 0.228 43 L C 1.893 178.795 176.870 0.054 0.000 1.153 43 L CA 0.163 55.094 54.840 0.153 0.000 0.851 43 L CB -0.094 42.066 42.059 0.169 0.000 0.959 43 L HN 0.319 nan 8.230 nan 0.000 0.451 44 L N -0.262 121.016 121.223 0.093 0.000 2.249 44 L HA -0.029 4.311 4.340 0.000 0.000 0.207 44 L C 2.316 179.181 176.870 -0.009 0.000 1.090 44 L CA 1.436 56.292 54.840 0.025 0.000 0.802 44 L CB -0.254 41.919 42.059 0.191 0.000 0.947 44 L HN -0.039 nan 8.230 nan 0.000 0.453 45 K N -0.540 119.828 120.400 -0.053 0.000 2.031 45 K HA -0.046 4.274 4.320 0.000 0.000 0.205 45 K C -0.407 175.889 176.600 -0.507 0.000 1.049 45 K CA 1.297 57.413 56.287 -0.286 0.000 0.939 45 K CB -0.228 31.952 32.500 -0.533 0.000 0.717 45 K HN 0.292 nan 8.250 nan 0.000 0.438 46 Y N 0.491 120.719 120.300 -0.120 0.000 2.352 46 Y HA 0.383 4.933 4.550 -0.000 0.000 0.339 46 Y C -0.744 175.113 175.900 -0.071 0.000 0.992 46 Y CA -1.326 56.706 58.100 -0.114 0.000 1.100 46 Y CB 1.651 39.981 38.460 -0.217 0.000 1.192 46 Y HN -0.033 nan 8.280 nan 0.000 0.458 47 D N 1.243 121.699 120.400 0.093 0.000 2.602 47 D HA 0.161 4.801 4.640 0.000 0.000 0.245 47 D C -0.038 176.293 176.300 0.051 0.000 1.325 47 D CA -0.141 53.888 54.000 0.050 0.000 0.952 47 D CB 1.824 42.624 40.800 0.001 0.000 1.317 47 D HN 0.553 nan 8.370 nan 0.000 0.577 48 S N 1.646 117.380 115.700 0.057 0.000 2.462 48 S HA -0.108 4.362 4.470 0.000 0.000 0.243 48 S C 1.556 176.173 174.600 0.029 0.000 1.003 48 S CA 1.258 59.486 58.200 0.047 0.000 0.970 48 S CB 0.259 63.492 63.200 0.056 0.000 0.762 48 S HN 0.565 nan 8.310 nan 0.000 0.510 49 T N 1.295 115.862 114.554 0.022 0.000 3.044 49 T HA 0.289 4.639 4.350 0.000 0.000 0.237 49 T C 1.651 176.336 174.700 -0.025 0.000 1.001 49 T CA 0.206 62.308 62.100 0.003 0.000 1.160 49 T CB -0.120 68.759 68.868 0.018 0.000 0.889 49 T HN 0.194 nan 8.240 nan 0.000 0.442 50 L N 0.582 121.791 121.223 -0.024 0.000 2.270 50 L HA 0.304 4.644 4.340 0.000 0.000 0.210 50 L C 1.432 178.268 176.870 -0.056 0.000 1.104 50 L CA 0.397 55.198 54.840 -0.065 0.000 0.804 50 L CB -0.542 41.488 42.059 -0.047 0.000 0.937 50 L HN 0.540 nan 8.230 nan 0.000 0.450 51 G N 0.159 108.951 108.800 -0.014 0.000 2.655 51 G HA2 -0.179 3.781 3.960 0.000 0.000 0.680 51 G HA3 -0.179 3.781 3.960 0.000 0.000 0.680 51 G C -0.477 174.438 174.900 0.025 0.000 1.302 51 G CA -0.825 44.278 45.100 0.006 0.000 0.872 51 G HN -0.003 nan 8.290 nan 0.000 0.540 52 I N 0.532 121.121 120.570 0.031 0.000 2.618 52 I HA 0.207 4.377 4.170 0.000 0.000 0.284 52 I C 0.762 176.899 176.117 0.034 0.000 1.146 52 I CA -0.281 61.010 61.300 -0.015 0.000 1.425 52 I CB 0.511 38.495 38.000 -0.026 0.000 1.383 52 I HN 0.423 nan 8.210 nan 0.000 0.562 53 F N 6.570 126.409 119.950 -0.185 0.000 2.506 53 F HA 0.029 4.556 4.527 0.000 0.000 0.371 53 F C 0.825 176.545 175.800 -0.132 0.000 1.078 53 F CA -0.993 56.922 58.000 -0.142 0.000 1.195 53 F CB 0.073 38.980 39.000 -0.156 0.000 1.099 53 F HN 0.414 nan 8.300 nan 0.000 0.548 54 D N 5.185 125.474 120.400 -0.185 0.000 2.671 54 D HA 0.418 5.058 4.640 0.000 0.000 0.228 54 D C -0.805 175.157 176.300 -0.563 0.000 1.102 54 D CA 0.342 54.165 54.000 -0.295 0.000 1.044 54 D CB -0.592 40.138 40.800 -0.116 0.000 1.113 54 D HN 0.651 nan 8.370 nan 0.000 0.480 55 A N 1.671 124.047 122.820 -0.740 0.000 2.612 55 A HA 0.395 4.715 4.320 0.000 0.000 0.293 55 A C -1.165 176.174 177.584 -0.408 0.000 1.075 55 A CA -0.962 50.672 52.037 -0.671 0.000 0.680 55 A CB 1.203 19.453 19.000 -1.250 0.000 1.279 55 A HN 0.168 nan 8.150 nan 0.000 0.411 56 D N 1.274 121.534 120.400 -0.234 0.000 2.374 56 D HA 0.430 5.070 4.640 0.000 0.000 0.240 56 D C -0.618 175.625 176.300 -0.094 0.000 1.229 56 D CA 0.508 54.429 54.000 -0.131 0.000 0.895 56 D CB 0.433 41.188 40.800 -0.074 0.000 1.046 56 D HN 0.260 nan 8.370 nan 0.000 0.498 57 V N 5.135 125.005 119.914 -0.073 0.000 2.435 57 V HA 0.538 4.658 4.120 0.000 0.000 0.290 57 V C 0.079 176.188 176.094 0.024 0.000 1.030 57 V CA -0.568 61.734 62.300 0.003 0.000 0.881 57 V CB 1.337 33.193 31.823 0.056 0.000 0.983 57 V HN 0.623 nan 8.190 nan 0.000 0.445 58 K N 5.083 125.510 120.400 0.044 0.000 2.598 58 K HA 0.557 4.877 4.320 0.000 0.000 0.271 58 K C -3.241 173.392 176.600 0.055 0.000 0.947 58 K CA -1.476 54.843 56.287 0.053 0.000 0.854 58 K CB 2.342 34.865 32.500 0.038 0.000 1.401 58 K HN 0.316 nan 8.250 nan 0.000 0.415 59 P HA -0.075 nan 4.420 nan 0.000 0.293 59 P C 0.554 177.877 177.300 0.038 0.000 1.285 59 P CA 0.497 63.628 63.100 0.052 0.000 0.775 59 P CB -0.288 31.445 31.700 0.055 0.000 1.351 60 G N -0.474 108.339 108.800 0.021 0.000 4.589 60 G HA2 -0.285 3.675 3.960 0.000 0.000 0.941 60 G HA3 -0.285 3.675 3.960 0.000 0.000 0.941 60 G C 0.935 175.846 174.900 0.019 0.000 1.399 60 G CA 0.784 45.895 45.100 0.018 0.000 0.956 60 G HN 0.624 nan 8.290 nan 0.000 0.648 61 E N -1.255 118.955 120.200 0.016 0.000 2.347 61 E HA 0.021 4.371 4.350 0.000 0.000 0.196 61 E C 2.145 178.753 176.600 0.015 0.000 1.008 61 E CA 1.715 58.125 56.400 0.016 0.000 0.852 61 E CB 0.027 29.735 29.700 0.012 0.000 0.783 61 E HN 0.657 nan 8.360 nan 0.000 0.505 62 T N -2.706 111.856 114.554 0.013 0.000 3.487 62 T HA 0.775 5.125 4.350 0.000 0.000 0.287 62 T C -0.215 174.491 174.700 0.010 0.000 1.004 62 T CA -0.129 61.977 62.100 0.011 0.000 0.977 62 T CB 0.504 69.377 68.868 0.008 0.000 1.180 62 T HN 0.099 nan 8.240 nan 0.000 0.490 63 A N 1.445 124.273 122.820 0.012 0.000 2.597 63 A HA 0.794 5.114 4.320 0.000 0.000 0.292 63 A C -1.236 176.356 177.584 0.014 0.000 1.057 63 A CA -1.194 50.848 52.037 0.009 0.000 0.674 63 A CB 0.922 19.930 19.000 0.013 0.000 1.278 63 A HN 0.920 nan 8.150 nan 0.000 0.416 64 I N -1.547 119.030 120.570 0.010 0.000 2.957 64 I HA 0.898 5.068 4.170 0.000 0.000 0.310 64 I C -0.260 175.876 176.117 0.032 0.000 1.063 64 I CA -0.723 60.593 61.300 0.027 0.000 1.033 64 I CB 2.244 40.264 38.000 0.033 0.000 1.230 64 I HN 0.530 nan 8.210 nan 0.000 0.447 65 S N 2.757 118.482 115.700 0.041 0.000 2.502 65 S HA 0.715 5.185 4.470 0.000 0.000 0.304 65 S C -0.989 173.638 174.600 0.046 0.000 1.097 65 S CA -0.468 57.755 58.200 0.039 0.000 1.045 65 S CB 1.546 64.763 63.200 0.029 0.000 1.019 65 S HN 0.498 nan 8.310 nan 0.000 0.481 66 V N 4.950 124.897 119.914 0.055 0.000 2.376 66 V HA 0.381 4.501 4.120 0.000 0.000 0.287 66 V C -0.468 175.653 176.094 0.045 0.000 1.015 66 V CA -0.579 61.754 62.300 0.055 0.000 0.834 66 V CB 1.347 33.238 31.823 0.113 0.000 1.001 66 V HN 1.045 nan 8.190 nan 0.000 0.428 67 D N 4.509 124.906 120.400 -0.005 0.000 2.737 67 D HA -0.212 4.428 4.640 0.000 0.000 0.233 67 D C 1.365 177.681 176.300 0.027 0.000 1.155 67 D CA 2.028 56.033 54.000 0.009 0.000 0.667 67 D CB -0.963 39.884 40.800 0.080 0.000 1.060 67 D HN 1.349 nan 8.370 nan 0.000 0.427 68 G N -0.358 108.455 108.800 0.021 0.000 2.268 68 G HA2 -0.364 3.596 3.960 0.000 0.000 0.240 68 G HA3 -0.364 3.596 3.960 0.000 0.000 0.240 68 G C 0.378 175.295 174.900 0.029 0.000 1.010 68 G CA 0.534 45.646 45.100 0.021 0.000 0.618 68 G HN 0.616 nan 8.290 nan 0.000 0.516 69 K N 0.958 121.384 120.400 0.043 0.000 2.297 69 K HA 0.554 4.874 4.320 0.000 0.000 0.286 69 K C 0.015 176.639 176.600 0.041 0.000 1.053 69 K CA -0.808 55.505 56.287 0.044 0.000 0.940 69 K CB 0.216 32.752 32.500 0.060 0.000 1.019 69 K HN 0.055 nan 8.250 nan 0.000 0.475 70 I N 5.645 126.234 120.570 0.030 0.000 2.474 70 I HA 0.197 4.367 4.170 0.000 0.000 0.287 70 I C 0.017 176.149 176.117 0.026 0.000 1.048 70 I CA -0.013 61.303 61.300 0.027 0.000 1.383 70 I CB 0.909 38.922 38.000 0.021 0.000 1.412 70 I HN 0.494 nan 8.210 nan 0.000 0.531 71 I N 5.284 125.866 120.570 0.021 0.000 2.478 71 I HA 0.251 4.421 4.170 0.000 0.000 0.287 71 I C -0.371 175.747 176.117 0.001 0.000 1.042 71 I CA -1.092 60.215 61.300 0.011 0.000 1.067 71 I CB 1.611 39.613 38.000 0.003 0.000 1.233 71 I HN 0.397 nan 8.210 nan 0.000 0.431 72 Q N 3.683 123.492 119.800 0.015 0.000 2.361 72 Q HA 0.338 4.678 4.340 0.000 0.000 0.276 72 Q C -0.864 175.141 176.000 0.009 0.000 1.022 72 Q CA 0.364 56.182 55.803 0.024 0.000 0.898 72 Q CB 1.219 29.991 28.738 0.057 0.000 1.246 72 Q HN 0.445 nan 8.270 nan 0.000 0.410 73 V N 3.848 123.762 119.914 0.000 0.000 2.588 73 V HA 0.674 4.794 4.120 0.000 0.000 0.304 73 V C -0.776 175.320 176.094 0.004 0.000 1.042 73 V CA -0.726 61.562 62.300 -0.021 0.000 0.877 73 V CB 1.793 33.589 31.823 -0.046 0.000 0.996 73 V HN 0.613 nan 8.190 nan 0.000 0.425 74 V N 1.916 121.838 119.914 0.013 0.000 2.962 74 V HA 0.805 4.925 4.120 0.000 0.000 0.313 74 V C -0.335 175.759 176.094 0.000 0.000 1.099 74 V CA -0.405 61.892 62.300 -0.005 0.000 0.971 74 V CB 2.543 34.341 31.823 -0.041 0.000 1.028 74 V HN 0.703 nan 8.190 nan 0.000 0.430 75 S N 4.056 119.750 115.700 -0.009 0.000 2.269 75 S HA 0.496 4.966 4.470 0.000 0.000 0.194 75 S C -0.476 174.117 174.600 -0.011 0.000 1.547 75 S CA -0.405 57.799 58.200 0.006 0.000 1.186 75 S CB -0.372 62.837 63.200 0.016 0.000 1.069 75 S HN 0.830 nan 8.310 nan 0.000 0.473 76 N N 1.694 120.381 118.700 -0.021 0.000 2.540 76 N HA 0.258 4.998 4.740 0.000 0.000 0.275 76 N C 0.548 176.055 175.510 -0.005 0.000 1.053 76 N CA -0.497 52.527 53.050 -0.043 0.000 0.876 76 N CB 1.029 39.445 38.487 -0.118 0.000 1.284 76 N HN 0.316 nan 8.380 nan 0.000 0.518 77 R N 1.153 121.670 120.500 0.028 0.000 2.285 77 R HA -0.028 4.312 4.340 0.000 0.000 0.213 77 R C 0.005 176.368 176.300 0.105 0.000 1.068 77 R CA 0.565 56.719 56.100 0.089 0.000 1.004 77 R CB -0.006 30.341 30.300 0.078 0.000 0.873 77 R HN 0.357 nan 8.270 nan 0.000 0.467 78 N N 0.695 119.395 118.700 0.000 0.000 2.546 78 N HA 0.135 4.875 4.740 0.000 0.000 0.238 78 N C -2.175 173.207 175.510 -0.215 0.000 0.984 78 N CA -2.496 50.517 53.050 -0.061 0.000 0.935 78 N CB 1.571 40.026 38.487 -0.053 0.000 1.122 78 N HN -0.269 nan 8.380 nan 0.000 0.510 79 P HA -0.166 nan 4.420 nan 0.000 0.216 79 P C 1.104 178.130 177.300 -0.457 0.000 1.157 79 P CA 1.317 64.059 63.100 -0.598 0.000 0.880 79 P CB 0.263 31.268 31.700 -1.157 0.000 0.791 80 S N -0.780 114.710 115.700 -0.351 0.000 2.413 80 S HA -0.153 4.317 4.470 0.000 0.000 0.237 80 S C 1.490 175.965 174.600 -0.208 0.000 1.044 80 S CA 1.099 59.163 58.200 -0.226 0.000 1.024 80 S CB -0.981 62.127 63.200 -0.153 0.000 0.829 80 S HN 0.173 nan 8.310 nan 0.000 0.475 81 L N 0.820 121.906 121.223 -0.230 0.000 2.628 81 L HA 0.275 4.615 4.340 0.000 0.000 0.229 81 L C 0.094 176.779 176.870 -0.309 0.000 1.137 81 L CA -0.143 54.569 54.840 -0.213 0.000 0.909 81 L CB -0.430 41.536 42.059 -0.154 0.000 1.137 81 L HN 0.181 nan 8.230 nan 0.000 0.470 82 L N 2.219 123.142 121.223 -0.499 0.000 2.452 82 L HA 0.141 4.481 4.340 0.000 0.000 0.267 82 L C -1.348 175.111 176.870 -0.684 0.000 1.188 82 L CA -1.286 53.059 54.840 -0.825 0.000 0.821 82 L CB 0.233 41.342 42.059 -1.585 0.000 1.102 82 L HN -0.121 nan 8.230 nan 0.000 0.470 83 P HA -0.031 nan 4.420 nan 0.000 0.226 83 P C 0.538 177.898 177.300 0.100 0.000 1.758 83 P CA 0.166 63.162 63.100 -0.173 0.000 0.896 83 P CB -0.236 31.408 31.700 -0.092 0.000 1.784 84 W N 0.792 122.107 121.300 0.024 0.000 2.388 84 W HA -0.098 4.562 4.660 -0.000 0.000 0.294 84 W C 2.442 178.979 176.519 0.029 0.000 1.212 84 W CA 0.201 57.565 57.345 0.032 0.000 1.271 84 W CB -0.252 29.242 29.460 0.056 0.000 1.126 84 W HN 0.105 nan 8.180 nan 0.000 0.535 85 K N 1.268 121.824 120.400 0.260 0.000 2.002 85 K HA -0.219 4.101 4.320 0.000 0.000 0.209 85 K C 1.874 178.548 176.600 0.123 0.000 1.048 85 K CA 1.923 58.305 56.287 0.158 0.000 0.930 85 K CB -0.335 32.226 32.500 0.102 0.000 0.714 85 K HN 0.026 nan 8.250 nan 0.000 0.438 86 E N 0.843 121.105 120.200 0.103 0.000 2.265 86 E HA -0.186 4.164 4.350 0.000 0.000 0.196 86 E C 1.908 178.563 176.600 0.092 0.000 0.996 86 E CA 0.894 57.340 56.400 0.078 0.000 0.832 86 E CB -0.194 29.536 29.700 0.050 0.000 0.756 86 E HN 0.448 nan 8.360 nan 0.000 0.491 87 L N -0.035 121.271 121.223 0.138 0.000 2.554 87 L HA 0.230 4.570 4.340 0.000 0.000 0.225 87 L C 1.046 177.971 176.870 0.093 0.000 1.104 87 L CA 0.270 55.185 54.840 0.126 0.000 0.866 87 L CB -0.020 42.152 42.059 0.189 0.000 1.047 87 L HN 0.219 nan 8.230 nan 0.000 0.468 88 G N 1.755 110.618 108.800 0.105 0.000 2.298 88 G HA2 -0.238 3.722 3.960 0.000 0.000 0.287 88 G HA3 -0.238 3.722 3.960 0.000 0.000 0.287 88 G C 0.055 174.980 174.900 0.040 0.000 1.075 88 G CA -0.368 44.778 45.100 0.076 0.000 0.960 88 G HN 0.115 nan 8.290 nan 0.000 0.502 89 I N 0.810 121.402 120.570 0.037 0.000 2.533 89 I HA 0.141 4.311 4.170 0.000 0.000 0.284 89 I C 1.037 177.119 176.117 -0.058 0.000 1.109 89 I CA -0.309 60.932 61.300 -0.100 0.000 1.412 89 I CB 0.837 38.650 38.000 -0.312 0.000 1.396 89 I HN 0.208 nan 8.210 nan 0.000 0.543 90 D N 5.992 126.338 120.400 -0.090 0.000 2.202 90 D HA 0.171 4.811 4.640 0.000 0.000 0.214 90 D C 0.618 176.946 176.300 0.046 0.000 0.967 90 D CA 1.274 55.283 54.000 0.014 0.000 0.871 90 D CB 0.696 41.349 40.800 -0.246 0.000 1.020 90 D HN 0.367 nan 8.370 nan 0.000 0.474 91 I N 1.447 121.941 120.570 -0.127 0.000 2.433 91 I HA 0.222 4.392 4.170 0.000 0.000 0.292 91 I C -0.615 175.338 176.117 -0.274 0.000 1.001 91 I CA -0.743 60.489 61.300 -0.113 0.000 1.119 91 I CB 2.866 40.799 38.000 -0.112 0.000 1.289 91 I HN -0.351 nan 8.210 nan 0.000 0.438 92 V N 6.723 126.456 119.914 -0.301 0.000 2.384 92 V HA 0.343 4.463 4.120 0.000 0.000 0.287 92 V C 0.147 176.019 176.094 -0.370 0.000 1.020 92 V CA -0.594 61.420 62.300 -0.477 0.000 0.850 92 V CB 1.910 33.316 31.823 -0.695 0.000 0.987 92 V HN 0.425 nan 8.190 nan 0.000 0.436 93 I N 4.556 124.892 120.570 -0.390 0.000 2.294 93 I HA 0.251 4.421 4.170 0.000 0.000 0.295 93 I C 0.677 176.653 176.117 -0.235 0.000 1.098 93 I CA -0.191 60.890 61.300 -0.365 0.000 1.277 93 I CB 0.817 38.426 38.000 -0.651 0.000 1.434 93 I HN 0.583 nan 8.210 nan 0.000 0.498 94 E N 5.458 125.580 120.200 -0.130 0.000 1.865 94 E HA 0.267 4.617 4.350 0.000 0.000 0.269 94 E C 0.773 177.424 176.600 0.084 0.000 1.177 94 E CA -0.114 56.301 56.400 0.025 0.000 0.932 94 E CB 0.604 30.372 29.700 0.113 0.000 1.066 94 E HN 0.683 nan 8.360 nan 0.000 0.405 95 G N 2.235 111.090 108.800 0.091 0.000 4.433 95 G HA2 -0.003 3.957 3.960 0.000 0.000 0.304 95 G HA3 -0.003 3.957 3.960 0.000 0.000 0.304 95 G C 0.989 175.967 174.900 0.130 0.000 1.254 95 G CA 0.115 45.277 45.100 0.103 0.000 0.999 95 G HN 0.439 nan 8.290 nan 0.000 0.576 96 T N -4.163 110.493 114.554 0.170 0.000 3.051 96 T HA 0.340 4.690 4.350 0.000 0.000 0.255 96 T C 2.064 176.799 174.700 0.059 0.000 1.085 96 T CA 1.109 63.295 62.100 0.144 0.000 1.109 96 T CB 0.276 69.278 68.868 0.222 0.000 0.921 96 T HN 1.228 nan 8.240 nan 0.000 0.488 97 G N 1.072 109.903 108.800 0.053 0.000 2.253 97 G HA2 -0.320 3.640 3.960 0.000 0.000 0.251 97 G HA3 -0.320 3.640 3.960 0.000 0.000 0.251 97 G C 0.831 175.683 174.900 -0.079 0.000 0.998 97 G CA 0.591 45.691 45.100 0.000 0.000 0.621 97 G HN 1.536 nan 8.290 nan 0.000 0.524 98 V N -3.266 116.525 119.914 -0.204 0.000 3.214 98 V HA 0.782 4.902 4.120 0.000 0.000 0.330 98 V C 0.258 175.861 176.094 -0.818 0.000 1.403 98 V CA -0.262 61.753 62.300 -0.475 0.000 1.143 98 V CB -0.517 30.944 31.823 -0.603 0.000 1.098 98 V HN 0.415 nan 8.190 nan 0.000 0.463 99 F N 0.392 120.378 119.950 0.060 0.000 2.627 99 F HA 0.454 4.981 4.527 0.000 0.000 0.344 99 F C 0.890 176.734 175.800 0.073 0.000 1.505 99 F CA -0.415 57.625 58.000 0.067 0.000 1.111 99 F CB 1.316 40.376 39.000 0.100 0.000 1.585 99 F HN 0.027 nan 8.300 nan 0.000 0.582 100 V N -3.114 116.886 119.914 0.144 0.000 3.650 100 V HA 0.155 4.275 4.120 0.000 0.000 0.271 100 V C 0.593 176.747 176.094 0.100 0.000 1.281 100 V CA 0.288 62.656 62.300 0.113 0.000 1.120 100 V CB -0.527 31.332 31.823 0.061 0.000 0.856 100 V HN 0.286 nan 8.190 nan 0.000 0.443 101 D N -0.023 120.441 120.400 0.105 0.000 2.387 101 D HA 0.195 4.835 4.640 0.000 0.000 0.255 101 D C 1.267 177.623 176.300 0.093 0.000 1.081 101 D CA -0.836 53.212 54.000 0.081 0.000 0.994 101 D CB 1.335 42.172 40.800 0.062 0.000 1.127 101 D HN -0.012 nan 8.370 nan 0.000 0.513 102 R N -0.513 120.027 120.500 0.067 0.000 2.081 102 R HA -0.153 4.187 4.340 0.000 0.000 0.235 102 R C 1.710 178.049 176.300 0.064 0.000 1.131 102 R CA 1.046 57.183 56.100 0.061 0.000 0.960 102 R CB -0.024 30.300 30.300 0.040 0.000 0.856 102 R HN 0.533 nan 8.270 nan 0.000 0.436 103 E N -0.464 119.772 120.200 0.060 0.000 2.058 103 E HA -0.148 4.202 4.350 0.000 0.000 0.194 103 E C 1.717 178.361 176.600 0.073 0.000 0.997 103 E CA 1.690 58.123 56.400 0.055 0.000 0.801 103 E CB -0.232 29.499 29.700 0.051 0.000 0.746 103 E HN 0.551 nan 8.360 nan 0.000 0.450 104 G N 0.515 109.394 108.800 0.132 0.000 2.404 104 G HA2 -0.116 3.844 3.960 0.000 0.000 0.213 104 G HA3 -0.116 3.844 3.960 0.000 0.000 0.213 104 G C 1.731 176.703 174.900 0.121 0.000 1.189 104 G CA 1.098 46.331 45.100 0.222 0.000 0.796 104 G HN 0.390 nan 8.290 nan 0.000 0.532 105 A N 0.952 123.880 122.820 0.181 0.000 1.986 105 A HA 0.084 4.404 4.320 0.000 0.000 0.220 105 A C 2.636 180.296 177.584 0.127 0.000 1.171 105 A CA 2.151 54.300 52.037 0.187 0.000 0.640 105 A CB -1.013 18.093 19.000 0.177 0.000 0.811 105 A HN 0.555 nan 8.150 nan 0.000 0.451 106 G N -0.352 108.490 108.800 0.070 0.000 2.432 106 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 106 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 106 G C 1.541 176.448 174.900 0.011 0.000 1.135 106 G CA 1.019 46.149 45.100 0.050 0.000 0.767 106 G HN 0.612 nan 8.290 nan 0.000 0.550 107 K N -0.239 120.108 120.400 -0.089 0.000 2.293 107 K HA -0.147 4.173 4.320 0.000 0.000 0.204 107 K C 2.105 178.613 176.600 -0.152 0.000 1.045 107 K CA 1.148 57.328 56.287 -0.178 0.000 0.933 107 K CB -0.188 32.105 32.500 -0.345 0.000 0.736 107 K HN 0.379 nan 8.250 nan 0.000 0.463 108 H N 0.224 119.306 119.070 0.019 0.000 2.395 108 H HA -0.000 4.556 4.556 0.000 0.000 0.299 108 H C 2.100 177.543 175.328 0.192 0.000 1.070 108 H CA 1.101 57.262 56.048 0.188 0.000 1.356 108 H CB 0.050 29.927 29.762 0.191 0.000 1.401 108 H HN 0.188 nan 8.280 nan 0.000 0.524 109 I N 0.744 121.441 120.570 0.212 0.000 2.286 109 I HA -0.189 3.981 4.170 0.000 0.000 0.245 109 I C 2.120 178.300 176.117 0.105 0.000 1.104 109 I CA 1.040 62.426 61.300 0.144 0.000 1.397 109 I CB -0.238 37.817 38.000 0.092 0.000 1.072 109 I HN 0.202 nan 8.210 nan 0.000 0.417 110 E N 1.216 121.452 120.200 0.060 0.000 2.160 110 E HA -0.193 4.157 4.350 0.000 0.000 0.195 110 E C 2.109 178.729 176.600 0.034 0.000 0.991 110 E CA 1.254 57.671 56.400 0.028 0.000 0.810 110 E CB -0.161 29.533 29.700 -0.010 0.000 0.742 110 E HN 0.495 nan 8.360 nan 0.000 0.466 111 A N -0.063 122.791 122.820 0.055 0.000 2.206 111 A HA 0.218 4.538 4.320 0.000 0.000 0.211 111 A C 1.749 179.422 177.584 0.148 0.000 1.158 111 A CA 0.988 53.050 52.037 0.041 0.000 0.761 111 A CB -0.084 18.890 19.000 -0.043 0.000 0.801 111 A HN 0.367 nan 8.150 nan 0.000 0.473 112 G N -2.617 106.293 108.800 0.184 0.000 2.229 112 G HA2 0.191 4.151 3.960 0.000 0.000 0.189 112 G HA3 0.191 4.151 3.960 0.000 0.000 0.189 112 G C 0.442 175.474 174.900 0.219 0.000 1.000 112 G CA 0.103 45.318 45.100 0.193 0.000 0.663 112 G HN 1.388 nan 8.290 nan 0.000 0.493 113 A N 0.020 122.996 122.820 0.261 0.000 2.296 113 A HA 0.780 5.100 4.320 0.000 0.000 0.264 113 A C 1.137 178.800 177.584 0.133 0.000 1.097 113 A CA 0.832 52.957 52.037 0.146 0.000 0.811 113 A CB 0.498 19.526 19.000 0.046 0.000 1.072 113 A HN 0.293 nan 8.150 nan 0.000 0.495 114 K N -0.593 119.893 120.400 0.143 0.000 2.365 114 K HA 0.173 4.493 4.320 0.000 0.000 0.195 114 K C 0.319 176.985 176.600 0.109 0.000 1.079 114 K CA 0.590 56.964 56.287 0.146 0.000 0.979 114 K CB 0.432 33.087 32.500 0.258 0.000 0.929 114 K HN 0.585 nan 8.250 nan 0.000 0.523 115 K N 0.798 121.293 120.400 0.158 0.000 2.532 115 K HA 0.390 4.710 4.320 0.000 0.000 0.265 115 K C -1.825 174.812 176.600 0.061 0.000 0.948 115 K CA -0.660 55.703 56.287 0.127 0.000 0.842 115 K CB 2.509 35.164 32.500 0.259 0.000 1.392 115 K HN -0.244 nan 8.250 nan 0.000 0.436 116 V N 4.354 124.300 119.914 0.054 0.000 2.525 116 V HA 0.452 4.572 4.120 0.000 0.000 0.299 116 V C -0.652 175.457 176.094 0.026 0.000 1.034 116 V CA -0.729 61.574 62.300 0.004 0.000 0.863 116 V CB 1.627 33.480 31.823 0.051 0.000 0.999 116 V HN 0.654 nan 8.190 nan 0.000 0.423 117 I N 5.721 126.277 120.570 -0.024 0.000 2.330 117 I HA 0.421 4.591 4.170 0.000 0.000 0.286 117 I C -0.177 175.945 176.117 0.009 0.000 1.025 117 I CA -0.344 60.957 61.300 0.002 0.000 1.197 117 I CB 1.298 39.273 38.000 -0.041 0.000 1.358 117 I HN 0.470 nan 8.210 nan 0.000 0.467 118 I N 5.704 126.312 120.570 0.062 0.000 2.452 118 I HA 0.016 4.186 4.170 0.000 0.000 0.287 118 I C 1.216 177.403 176.117 0.116 0.000 1.079 118 I CA -0.035 61.319 61.300 0.090 0.000 1.387 118 I CB 0.739 38.803 38.000 0.107 0.000 1.404 118 I HN 0.604 nan 8.210 nan 0.000 0.522 119 T N 3.241 117.875 114.554 0.134 0.000 3.820 119 T HA 0.612 4.962 4.350 0.000 0.000 0.224 119 T C 0.073 174.942 174.700 0.282 0.000 0.869 119 T CA -0.351 61.908 62.100 0.265 0.000 0.932 119 T CB -0.405 68.619 68.868 0.260 0.000 1.259 119 T HN 0.772 nan 8.240 nan 0.000 0.676 120 A N 0.972 123.920 122.820 0.212 0.000 2.490 120 A HA 0.731 5.051 4.320 0.000 0.000 0.292 120 A C -3.084 174.557 177.584 0.096 0.000 1.047 120 A CA -1.506 50.598 52.037 0.113 0.000 0.632 120 A CB 0.205 19.239 19.000 0.057 0.000 1.323 120 A HN 0.257 nan 8.150 nan 0.000 0.448 121 P HA 0.380 nan 4.420 nan 0.000 0.306 121 P C -0.678 176.645 177.300 0.037 0.000 1.301 121 P CA 0.042 63.165 63.100 0.039 0.000 0.744 121 P CB 0.328 32.038 31.700 0.016 0.000 1.400 122 K N -1.029 119.387 120.400 0.028 0.000 2.477 122 K HA 0.597 4.917 4.320 0.000 0.000 0.255 122 K C -0.371 176.239 176.600 0.016 0.000 0.952 122 K CA -0.662 55.636 56.287 0.018 0.000 0.826 122 K CB 1.823 34.335 32.500 0.019 0.000 1.331 122 K HN 0.788 nan 8.250 nan 0.000 0.437 123 G N 1.608 110.413 108.800 0.008 0.000 2.828 123 G HA2 -0.234 3.726 3.960 0.000 0.000 0.463 123 G HA3 -0.234 3.726 3.960 0.000 0.000 0.463 123 G C -0.746 174.154 174.900 0.000 0.000 1.394 123 G CA -0.177 44.927 45.100 0.006 0.000 0.862 123 G HN 0.904 nan 8.290 nan 0.000 0.540 124 D N 0.363 120.761 120.400 -0.003 0.000 2.398 124 D HA 0.265 4.905 4.640 0.000 0.000 0.250 124 D C 0.355 176.649 176.300 -0.010 0.000 1.287 124 D CA 0.121 54.114 54.000 -0.011 0.000 0.992 124 D CB -0.143 40.651 40.800 -0.011 0.000 1.071 124 D HN 0.529 nan 8.370 nan 0.000 0.514 125 I N 3.090 123.649 120.570 -0.018 0.000 2.436 125 I HA 0.197 4.367 4.170 0.000 0.000 0.289 125 I C -2.250 173.832 176.117 -0.059 0.000 1.010 125 I CA -2.481 58.811 61.300 -0.015 0.000 1.098 125 I CB 2.098 40.103 38.000 0.008 0.000 1.266 125 I HN 0.046 nan 8.210 nan 0.000 0.434 126 P HA -0.026 nan 4.420 nan 0.000 0.256 126 P C -0.676 176.403 177.300 -0.368 0.000 1.173 126 P CA 0.637 63.622 63.100 -0.190 0.000 0.768 126 P CB 0.213 31.912 31.700 -0.001 0.000 0.758 127 T N 3.830 118.054 114.554 -0.551 0.000 2.823 127 T HA 0.547 4.897 4.350 0.000 0.000 0.279 127 T C -0.756 173.494 174.700 -0.751 0.000 0.998 127 T CA -0.135 61.690 62.100 -0.459 0.000 0.994 127 T CB 0.450 69.199 68.868 -0.197 0.000 0.960 127 T HN 0.096 nan 8.240 nan 0.000 0.448 128 Y N 0.498 120.835 120.300 0.061 0.000 2.524 128 Y HA 0.633 5.183 4.550 0.000 0.000 0.347 128 Y C -0.500 175.420 175.900 0.033 0.000 1.005 128 Y CA -1.207 56.924 58.100 0.052 0.000 1.025 128 Y CB 1.784 40.282 38.460 0.062 0.000 1.275 128 Y HN 0.283 nan 8.280 nan 0.000 0.460 129 V N 3.199 123.239 119.914 0.210 0.000 2.447 129 V HA 0.307 4.427 4.120 0.000 0.000 0.292 129 V C -0.560 175.593 176.094 0.099 0.000 1.021 129 V CA -1.037 61.332 62.300 0.115 0.000 0.850 129 V CB 1.569 33.437 31.823 0.075 0.000 1.005 129 V HN 0.600 nan 8.190 nan 0.000 0.426 130 V N 4.981 124.931 119.914 0.059 0.000 2.599 130 V HA 0.430 4.550 4.120 0.000 0.000 0.300 130 V C 1.498 177.620 176.094 0.046 0.000 1.034 130 V CA 1.863 64.184 62.300 0.034 0.000 1.115 130 V CB 0.436 32.257 31.823 -0.003 0.000 0.934 130 V HN 1.284 nan 8.190 nan 0.000 0.485 131 G N 3.475 112.304 108.800 0.049 0.000 2.254 131 G HA2 -0.221 3.739 3.960 0.000 0.000 0.225 131 G HA3 -0.221 3.739 3.960 0.000 0.000 0.225 131 G C 0.423 175.360 174.900 0.062 0.000 1.003 131 G CA 0.296 45.431 45.100 0.058 0.000 0.622 131 G HN 0.634 nan 8.290 nan 0.000 0.507 132 V N 0.615 120.568 119.914 0.066 0.000 2.854 132 V HA 0.248 4.368 4.120 0.000 0.000 0.236 132 V C 1.487 177.629 176.094 0.081 0.000 1.157 132 V CA 2.020 64.360 62.300 0.066 0.000 1.187 132 V CB 0.316 32.172 31.823 0.056 0.000 0.949 132 V HN 0.773 nan 8.190 nan 0.000 0.488 133 N N -0.420 118.351 118.700 0.118 0.000 2.217 133 N HA 0.250 4.990 4.740 0.000 0.000 0.239 133 N C 1.144 176.762 175.510 0.179 0.000 1.330 133 N CA 0.591 53.735 53.050 0.156 0.000 0.838 133 N CB 0.726 39.333 38.487 0.199 0.000 1.287 133 N HN 0.188 nan 8.380 nan 0.000 0.498 134 A N 1.714 124.593 122.820 0.098 0.000 2.125 134 A HA -0.209 4.111 4.320 0.000 0.000 0.219 134 A C 1.764 179.303 177.584 -0.075 0.000 1.156 134 A CA 1.563 53.572 52.037 -0.046 0.000 0.671 134 A CB -0.473 18.502 19.000 -0.042 0.000 0.794 134 A HN 0.657 nan 8.150 nan 0.000 0.459 135 D N -0.205 120.196 120.400 0.001 0.000 2.378 135 D HA 0.093 4.733 4.640 0.000 0.000 0.227 135 D C 1.309 177.614 176.300 0.010 0.000 1.012 135 D CA 0.960 54.965 54.000 0.009 0.000 0.905 135 D CB -0.088 40.726 40.800 0.024 0.000 0.895 135 D HN 0.422 nan 8.370 nan 0.000 0.532 136 A N -0.085 122.744 122.820 0.016 0.000 2.220 136 A HA 0.060 4.380 4.320 0.000 0.000 0.211 136 A C 0.679 178.249 177.584 -0.024 0.000 1.176 136 A CA -0.491 51.582 52.037 0.060 0.000 0.834 136 A CB -0.560 18.560 19.000 0.200 0.000 0.868 136 A HN 0.296 nan 8.150 nan 0.000 0.488 137 Y N 1.707 121.739 120.300 -0.448 0.000 2.702 137 Y HA 0.304 4.854 4.550 0.000 0.000 0.336 137 Y C 0.434 176.236 175.900 -0.162 0.000 1.235 137 Y CA 0.523 58.266 58.100 -0.594 0.000 1.492 137 Y CB 0.377 38.349 38.460 -0.814 0.000 1.308 137 Y HN 0.125 nan 8.280 nan 0.000 0.589 138 S N 3.838 118.903 115.700 -1.058 0.000 2.557 138 S HA 0.181 4.651 4.470 0.000 0.000 0.291 138 S C 0.294 174.333 174.600 -0.935 0.000 1.116 138 S CA -0.729 57.029 58.200 -0.735 0.000 0.992 138 S CB 0.774 63.788 63.200 -0.310 0.000 1.028 138 S HN 0.934 nan 8.310 nan 0.000 0.484 139 H N 3.136 121.840 119.070 -0.610 0.000 2.492 139 H HA -0.061 4.495 4.556 0.000 0.000 0.296 139 H C 0.949 176.107 175.328 -0.283 0.000 1.095 139 H CA 2.432 58.272 56.048 -0.346 0.000 1.281 139 H CB 0.093 29.724 29.762 -0.217 0.000 1.374 139 H HN 0.687 nan 8.280 nan 0.000 0.545 140 D N 0.512 120.745 120.400 -0.279 0.000 2.309 140 D HA -0.106 4.534 4.640 0.000 0.000 0.212 140 D C 0.009 176.175 176.300 -0.223 0.000 0.968 140 D CA 0.798 54.660 54.000 -0.231 0.000 0.882 140 D CB -0.162 40.552 40.800 -0.143 0.000 0.918 140 D HN 0.628 nan 8.370 nan 0.000 0.503 141 E N 1.595 121.657 120.200 -0.230 0.000 2.046 141 E HA 0.101 4.451 4.350 0.000 0.000 0.279 141 E C -1.512 175.058 176.600 -0.051 0.000 0.989 141 E CA -1.556 54.785 56.400 -0.098 0.000 0.798 141 E CB 1.566 31.260 29.700 -0.010 0.000 1.086 141 E HN 0.047 nan 8.360 nan 0.000 0.399 142 P HA -0.083 nan 4.420 nan 0.000 0.221 142 P C 0.108 177.437 177.300 0.048 0.000 1.150 142 P CA 0.988 64.068 63.100 -0.033 0.000 0.800 142 P CB 0.652 32.326 31.700 -0.043 0.000 0.787 143 I N 1.325 121.936 120.570 0.069 0.000 2.466 143 I HA 0.397 4.567 4.170 0.000 0.000 0.289 143 I C 0.213 176.404 176.117 0.124 0.000 1.026 143 I CA -1.220 60.136 61.300 0.094 0.000 1.078 143 I CB 2.154 40.200 38.000 0.078 0.000 1.249 143 I HN -0.162 nan 8.210 nan 0.000 0.429 144 I N 1.756 122.416 120.570 0.150 0.000 3.074 144 I HA 0.723 4.893 4.170 0.000 0.000 0.310 144 I C -0.818 175.375 176.117 0.126 0.000 1.153 144 I CA -0.609 60.799 61.300 0.180 0.000 0.993 144 I CB 2.390 40.611 38.000 0.368 0.000 1.237 144 I HN 0.479 nan 8.210 nan 0.000 0.443 145 S N 1.789 117.544 115.700 0.091 0.000 2.503 145 S HA 0.394 4.864 4.470 0.000 0.000 0.301 145 S C -0.159 174.502 174.600 0.101 0.000 1.087 145 S CA -0.575 57.673 58.200 0.081 0.000 1.042 145 S CB 1.298 64.524 63.200 0.044 0.000 1.043 145 S HN 0.792 nan 8.310 nan 0.000 0.489 146 N N 3.084 121.859 118.700 0.125 0.000 2.295 146 N HA 0.449 5.189 4.740 0.000 0.000 0.221 146 N C 0.447 176.074 175.510 0.195 0.000 1.129 146 N CA 0.657 53.778 53.050 0.118 0.000 0.836 146 N CB -0.156 38.334 38.487 0.004 0.000 1.040 146 N HN 1.004 nan 8.380 nan 0.000 0.494 147 A N -0.614 122.305 122.820 0.164 0.000 6.219 147 A HA -0.172 4.148 4.320 0.000 0.000 0.263 147 A C 0.364 178.087 177.584 0.232 0.000 2.100 147 A CA 0.669 52.796 52.037 0.151 0.000 0.709 147 A CB -2.043 17.023 19.000 0.110 0.000 1.081 147 A HN 0.877 nan 8.150 nan 0.000 0.372 148 S N -1.501 114.278 115.700 0.132 0.000 2.722 148 S HA 0.518 4.988 4.470 0.000 0.000 0.292 148 S C 1.488 176.122 174.600 0.057 0.000 1.135 148 S CA 0.216 58.422 58.200 0.009 0.000 1.003 148 S CB 0.921 64.108 63.200 -0.022 0.000 1.067 148 S HN 2.350 nan 8.310 nan 0.000 0.546 149 C N 0.329 119.554 119.300 -0.126 0.000 2.413 149 C HA -0.052 4.408 4.460 0.000 0.000 0.277 149 C C 2.609 177.683 174.990 0.140 0.000 1.228 149 C CA 1.421 60.532 59.018 0.154 0.000 1.731 149 C CB -2.377 25.500 27.740 0.229 0.000 2.042 149 C HN 0.915 nan 8.230 nan 0.000 0.468 150 T N 1.131 115.778 114.554 0.155 0.000 2.699 150 T HA -0.169 4.181 4.350 0.000 0.000 0.268 150 T C 1.850 176.469 174.700 -0.135 0.000 1.036 150 T CA 2.522 64.606 62.100 -0.026 0.000 1.147 150 T CB -0.769 68.170 68.868 0.119 0.000 0.862 150 T HN 0.720 nan 8.240 nan 0.000 0.446 151 T N 1.921 116.449 114.554 -0.044 0.000 2.746 151 T HA -0.094 4.256 4.350 0.000 0.000 0.267 151 T C 2.002 176.664 174.700 -0.062 0.000 1.039 151 T CA 1.333 63.401 62.100 -0.054 0.000 1.142 151 T CB -0.493 68.372 68.868 -0.006 0.000 0.866 151 T HN 0.375 nan 8.240 nan 0.000 0.444 152 N N 0.185 118.889 118.700 0.006 0.000 2.272 152 N HA -0.080 4.660 4.740 0.000 0.000 0.185 152 N C 1.975 177.451 175.510 -0.057 0.000 1.014 152 N CA 0.879 53.944 53.050 0.024 0.000 0.870 152 N CB -0.420 38.148 38.487 0.134 0.000 0.975 152 N HN 0.434 nan 8.380 nan 0.000 0.433 153 C N -0.496 118.677 119.300 -0.212 0.000 2.500 153 C HA 0.147 4.607 4.460 0.000 0.000 0.279 153 C C 2.347 177.249 174.990 -0.146 0.000 1.288 153 C CA 0.118 58.985 59.018 -0.252 0.000 1.710 153 C CB -1.082 26.180 27.740 -0.797 0.000 2.052 153 C HN 0.338 nan 8.230 nan 0.000 0.488 154 L N 2.050 123.099 121.223 -0.290 0.000 1.961 154 L HA 0.007 4.347 4.340 0.000 0.000 0.210 154 L C 2.958 179.495 176.870 -0.554 0.000 1.072 154 L CA 2.562 57.065 54.840 -0.561 0.000 0.749 154 L CB -1.223 40.605 42.059 -0.385 0.000 0.889 154 L HN 0.435 nan 8.230 nan 0.000 0.432 155 A N -0.095 122.563 122.820 -0.271 0.000 1.894 155 A HA -0.263 4.057 4.320 0.000 0.000 0.220 155 A C 0.114 177.628 177.584 -0.116 0.000 1.237 155 A CA 2.747 54.685 52.037 -0.165 0.000 0.660 155 A CB -2.281 16.678 19.000 -0.068 0.000 0.835 155 A HN 0.378 nan 8.150 nan 0.000 0.461 156 P HA -0.161 nan 4.420 nan 0.000 0.216 156 P C 1.312 178.695 177.300 0.138 0.000 1.150 156 P CA 1.639 64.774 63.100 0.059 0.000 0.843 156 P CB -0.197 31.562 31.700 0.098 0.000 0.787 157 F N -3.327 116.630 119.950 0.012 0.000 2.754 157 F HA 0.177 4.704 4.527 0.000 0.000 0.297 157 F C 1.472 177.376 175.800 0.174 0.000 1.122 157 F CA 0.168 58.219 58.000 0.086 0.000 1.400 157 F CB -1.269 37.625 39.000 -0.177 0.000 1.117 157 F HN -0.334 nan 8.300 nan 0.000 0.587 158 V N 1.260 121.049 119.914 -0.208 0.000 2.591 158 V HA -0.176 3.944 4.120 0.000 0.000 0.249 158 V C 2.640 178.751 176.094 0.029 0.000 1.053 158 V CA 1.803 64.035 62.300 -0.113 0.000 1.068 158 V CB -0.558 31.125 31.823 -0.234 0.000 0.689 158 V HN 0.409 nan 8.190 nan 0.000 0.462 159 K N 0.316 120.736 120.400 0.033 0.000 2.032 159 K HA -0.174 4.146 4.320 0.000 0.000 0.209 159 K C 2.062 178.728 176.600 0.109 0.000 1.048 159 K CA 1.859 58.182 56.287 0.061 0.000 0.927 159 K CB -0.170 32.367 32.500 0.061 0.000 0.712 159 K HN 0.348 nan 8.250 nan 0.000 0.441 160 V N 1.877 121.904 119.914 0.188 0.000 2.295 160 V HA -0.257 3.863 4.120 0.000 0.000 0.246 160 V C 2.438 178.656 176.094 0.207 0.000 1.049 160 V CA 1.587 64.012 62.300 0.209 0.000 1.024 160 V CB -0.424 31.611 31.823 0.353 0.000 0.648 160 V HN 0.313 nan 8.190 nan 0.000 0.447 161 L N 0.120 121.512 121.223 0.282 0.000 1.989 161 L HA -0.247 4.093 4.340 0.000 0.000 0.211 161 L C 2.439 179.455 176.870 0.243 0.000 1.071 161 L CA 2.269 57.289 54.840 0.300 0.000 0.749 161 L CB -0.651 41.554 42.059 0.244 0.000 0.890 161 L HN 0.403 nan 8.230 nan 0.000 0.431 162 D N -0.669 119.814 120.400 0.139 0.000 2.144 162 D HA -0.193 4.447 4.640 0.000 0.000 0.200 162 D C 2.251 178.579 176.300 0.047 0.000 0.978 162 D CA 1.168 55.219 54.000 0.085 0.000 0.833 162 D CB 0.125 40.955 40.800 0.049 0.000 0.961 162 D HN 0.319 nan 8.370 nan 0.000 0.470 163 Q N -0.548 119.272 119.800 0.032 0.000 2.230 163 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 163 Q C 1.650 177.591 176.000 -0.098 0.000 0.963 163 Q CA 0.862 56.653 55.803 -0.019 0.000 0.866 163 Q CB 0.175 28.908 28.738 -0.008 0.000 0.931 163 Q HN 0.224 nan 8.270 nan 0.000 0.452 164 K N -1.188 119.118 120.400 -0.156 0.000 2.360 164 K HA 0.141 4.461 4.320 0.000 0.000 0.196 164 K C 0.339 176.401 176.600 -0.896 0.000 1.049 164 K CA 0.272 56.254 56.287 -0.509 0.000 1.049 164 K CB 0.739 32.859 32.500 -0.632 0.000 0.881 164 K HN 0.069 nan 8.250 nan 0.000 0.542 165 F N -0.246 119.670 119.950 -0.057 0.000 2.925 165 F HA 0.248 4.775 4.527 -0.000 0.000 0.359 165 F C 0.456 176.238 175.800 -0.030 0.000 1.038 165 F CA -0.247 57.721 58.000 -0.054 0.000 1.130 165 F CB 1.291 40.248 39.000 -0.072 0.000 1.093 165 F HN -0.053 nan 8.300 nan 0.000 0.561 166 G N 2.771 111.644 108.800 0.122 0.000 3.445 166 G HA2 -0.237 3.723 3.960 0.000 0.000 0.634 166 G HA3 -0.237 3.723 3.960 0.000 0.000 0.634 166 G C -0.626 174.325 174.900 0.085 0.000 0.909 166 G CA -0.705 44.440 45.100 0.075 0.000 0.740 166 G HN 0.240 nan 8.290 nan 0.000 0.441 167 I N 3.071 123.679 120.570 0.064 0.000 2.352 167 I HA 0.235 4.405 4.170 0.000 0.000 0.290 167 I C 1.421 177.556 176.117 0.030 0.000 1.036 167 I CA -0.948 60.381 61.300 0.048 0.000 1.336 167 I CB 1.083 39.105 38.000 0.038 0.000 1.407 167 I HN 0.422 nan 8.210 nan 0.000 0.497 168 I N 5.617 126.203 120.570 0.026 0.000 2.429 168 I HA -0.001 4.169 4.170 0.000 0.000 0.247 168 I C 0.626 176.750 176.117 0.012 0.000 1.099 168 I CA 1.178 62.489 61.300 0.018 0.000 1.422 168 I CB -0.162 37.849 38.000 0.017 0.000 1.112 168 I HN 0.632 nan 8.210 nan 0.000 0.430 169 K N -1.618 118.788 120.400 0.011 0.000 2.703 169 K HA 0.613 4.933 4.320 0.000 0.000 0.285 169 K C -0.802 175.800 176.600 0.004 0.000 1.014 169 K CA -0.879 55.411 56.287 0.005 0.000 0.858 169 K CB 0.656 33.158 32.500 0.003 0.000 1.467 169 K HN -0.030 nan 8.250 nan 0.000 0.383 170 G N -0.081 108.719 108.800 -0.001 0.000 2.649 170 G HA2 0.627 4.587 3.960 0.000 0.000 0.290 170 G HA3 0.627 4.587 3.960 0.000 0.000 0.290 170 G C -1.703 173.194 174.900 -0.004 0.000 1.426 170 G CA -0.407 44.693 45.100 0.000 0.000 0.794 170 G HN 0.620 nan 8.290 nan 0.000 0.483 171 T N -0.432 114.122 114.554 -0.001 0.000 2.906 171 T HA 0.716 5.066 4.350 0.000 0.000 0.295 171 T C -0.861 173.839 174.700 -0.000 0.000 1.075 171 T CA -0.599 61.500 62.100 -0.003 0.000 1.005 171 T CB 1.563 70.431 68.868 -0.001 0.000 1.136 171 T HN 0.873 nan 8.240 nan 0.000 0.498 172 M N 2.821 122.420 119.600 -0.003 0.000 2.421 172 M HA 0.499 4.979 4.480 0.000 0.000 0.287 172 M C -1.928 174.375 176.300 0.005 0.000 1.183 172 M CA -0.237 55.064 55.300 0.003 0.000 0.916 172 M CB 1.840 34.435 32.600 -0.008 0.000 1.701 172 M HN 0.682 nan 8.290 nan 0.000 0.470 173 T N 2.420 116.980 114.554 0.010 0.000 2.881 173 T HA 0.471 4.821 4.350 0.000 0.000 0.290 173 T C -0.825 173.890 174.700 0.024 0.000 1.000 173 T CA -0.365 61.743 62.100 0.013 0.000 0.978 173 T CB 1.636 70.506 68.868 0.003 0.000 0.997 173 T HN 0.692 nan 8.240 nan 0.000 0.443 174 T N 2.054 116.638 114.554 0.050 0.000 2.779 174 T HA 0.482 4.832 4.350 0.000 0.000 0.280 174 T C -0.380 174.369 174.700 0.082 0.000 0.987 174 T CA -0.380 61.776 62.100 0.094 0.000 0.966 174 T CB 0.573 69.555 68.868 0.191 0.000 0.933 174 T HN 0.479 nan 8.240 nan 0.000 0.442 175 T N 6.003 120.578 114.554 0.035 0.000 2.832 175 T HA 0.278 4.628 4.350 0.000 0.000 0.313 175 T C -0.615 174.100 174.700 0.025 0.000 1.035 175 T CA -0.428 61.685 62.100 0.022 0.000 0.950 175 T CB -0.208 68.642 68.868 -0.029 0.000 0.984 175 T HN 0.567 nan 8.240 nan 0.000 0.486 176 H N 1.852 120.904 119.070 -0.030 0.000 2.472 176 H HA 0.438 4.994 4.556 0.000 0.000 0.338 176 H C 0.140 175.431 175.328 -0.061 0.000 1.133 176 H CA -0.405 55.611 56.048 -0.053 0.000 1.216 176 H CB 1.602 31.358 29.762 -0.010 0.000 1.497 176 H HN 0.448 nan 8.280 nan 0.000 0.500 177 S N 2.834 118.493 115.700 -0.069 0.000 2.576 177 S HA 0.011 4.481 4.470 0.000 0.000 0.272 177 S C -0.434 174.240 174.600 0.124 0.000 1.352 177 S CA -0.280 57.860 58.200 -0.100 0.000 1.021 177 S CB -0.042 63.028 63.200 -0.218 0.000 0.887 177 S HN 0.455 nan 8.310 nan 0.000 0.542 178 Y N 0.389 120.756 120.300 0.112 0.000 2.314 178 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 178 Y C 0.713 176.663 175.900 0.083 0.000 1.266 178 Y CA -1.142 57.008 58.100 0.084 0.000 1.391 178 Y CB -0.517 37.969 38.460 0.044 0.000 1.306 178 Y HN 0.606 nan 8.280 nan 0.000 0.558 179 T N -2.657 112.086 114.554 0.314 0.000 2.858 179 T HA 0.524 4.874 4.350 0.000 0.000 0.285 179 T C 1.032 175.815 174.700 0.139 0.000 1.052 179 T CA -0.547 61.680 62.100 0.212 0.000 1.009 179 T CB 1.205 70.143 68.868 0.117 0.000 1.241 179 T HN 0.902 nan 8.240 nan 0.000 0.542 180 G N -0.469 108.392 108.800 0.103 0.000 2.586 180 G HA2 -0.073 3.887 3.960 0.000 0.000 0.215 180 G HA3 -0.073 3.887 3.960 0.000 0.000 0.215 180 G C 0.877 175.812 174.900 0.059 0.000 1.128 180 G CA 0.785 45.925 45.100 0.066 0.000 0.774 180 G HN 0.853 nan 8.290 nan 0.000 0.543 181 D N -0.665 119.778 120.400 0.072 0.000 2.355 181 D HA 0.050 4.690 4.640 0.000 0.000 0.218 181 D C 1.297 177.694 176.300 0.163 0.000 1.004 181 D CA 0.126 54.196 54.000 0.117 0.000 0.880 181 D CB 0.138 41.004 40.800 0.110 0.000 0.911 181 D HN 0.329 nan 8.370 nan 0.000 0.528 182 Q N 0.179 120.019 119.800 0.067 0.000 2.227 182 Q HA 0.383 4.723 4.340 0.000 0.000 0.245 182 Q C -0.244 175.764 176.000 0.012 0.000 0.926 182 Q CA -0.842 54.968 55.803 0.012 0.000 0.895 182 Q CB 1.286 30.008 28.738 -0.027 0.000 1.230 182 Q HN -0.037 nan 8.270 nan 0.000 0.450 183 R N 1.367 121.870 120.500 0.004 0.000 2.404 183 R HA 0.113 4.453 4.340 0.000 0.000 0.291 183 R C 0.759 177.019 176.300 -0.066 0.000 1.025 183 R CA -0.412 55.685 56.100 -0.006 0.000 0.991 183 R CB 0.566 30.881 30.300 0.024 0.000 1.053 183 R HN 0.590 nan 8.270 nan 0.000 0.479 184 L N 2.190 123.371 121.223 -0.070 0.000 2.083 184 L HA 0.040 4.380 4.340 0.000 0.000 0.209 184 L C 0.254 177.081 176.870 -0.071 0.000 1.083 184 L CA 1.930 56.711 54.840 -0.098 0.000 0.752 184 L CB 0.007 42.022 42.059 -0.074 0.000 0.899 184 L HN 0.449 nan 8.230 nan 0.000 0.433 185 L N -1.235 119.963 121.223 -0.042 0.000 2.359 185 L HA 0.341 4.681 4.340 0.000 0.000 0.256 185 L C -0.720 176.139 176.870 -0.018 0.000 1.026 185 L CA -1.333 53.490 54.840 -0.029 0.000 0.828 185 L CB 1.250 43.296 42.059 -0.020 0.000 1.406 185 L HN -0.285 nan 8.230 nan 0.000 0.413 186 D N 2.156 122.548 120.400 -0.013 0.000 2.536 186 D HA 0.314 4.954 4.640 0.000 0.000 0.260 186 D C -0.192 176.109 176.300 0.001 0.000 1.270 186 D CA 0.727 54.723 54.000 -0.006 0.000 0.934 186 D CB 0.509 41.306 40.800 -0.005 0.000 1.129 186 D HN 0.613 nan 8.370 nan 0.000 0.533 187 A N 2.075 124.902 122.820 0.012 0.000 2.566 187 A HA 0.643 4.963 4.320 0.000 0.000 0.292 187 A C 0.342 177.952 177.584 0.042 0.000 1.112 187 A CA -0.752 51.297 52.037 0.020 0.000 0.707 187 A CB 1.276 20.286 19.000 0.016 0.000 1.302 187 A HN 0.344 nan 8.150 nan 0.000 0.409 191 R N 0.638 121.303 120.500 0.274 0.000 2.276 191 R HA 0.041 4.381 4.340 0.000 0.000 0.203 191 R C -0.085 176.327 176.300 0.185 0.000 1.017 191 R CA 0.677 56.879 56.100 0.171 0.000 1.010 191 R CB 0.356 30.698 30.300 0.070 0.000 0.900 191 R HN 0.172 nan 8.270 nan 0.000 0.469 192 D N 1.389 121.951 120.400 0.270 0.000 2.473 192 D HA 0.114 4.754 4.640 0.000 0.000 0.226 192 D C 1.034 177.293 176.300 -0.068 0.000 1.089 192 D CA -0.408 53.592 54.000 0.001 0.000 0.883 192 D CB 0.943 41.648 40.800 -0.158 0.000 1.029 192 D HN 0.072 nan 8.370 nan 0.000 0.517 193 L N 2.776 123.989 121.223 -0.018 0.000 2.211 193 L HA -0.223 4.117 4.340 0.000 0.000 0.216 193 L C 2.402 179.240 176.870 -0.054 0.000 1.092 193 L CA 1.117 55.944 54.840 -0.021 0.000 0.767 193 L CB -0.165 41.889 42.059 -0.009 0.000 0.894 193 L HN 0.313 nan 8.230 nan 0.000 0.437 194 R N -0.417 120.033 120.500 -0.083 0.000 2.112 194 R HA 0.010 4.350 4.340 0.000 0.000 0.216 194 R C 2.180 178.398 176.300 -0.136 0.000 1.080 194 R CA 0.474 56.522 56.100 -0.086 0.000 0.996 194 R CB -0.135 30.123 30.300 -0.070 0.000 0.902 194 R HN 0.365 nan 8.270 nan 0.000 0.449 195 R N 0.638 120.984 120.500 -0.258 0.000 2.280 195 R HA 0.076 4.416 4.340 0.000 0.000 0.207 195 R C 1.859 177.973 176.300 -0.310 0.000 1.043 195 R CA 0.712 56.593 56.100 -0.365 0.000 1.006 195 R CB -0.002 29.882 30.300 -0.693 0.000 0.885 195 R HN 0.139 nan 8.270 nan 0.000 0.467 196 A N 1.189 123.888 122.820 -0.201 0.000 2.119 196 A HA -0.012 4.308 4.320 0.000 0.000 0.216 196 A C 0.683 178.250 177.584 -0.027 0.000 1.152 196 A CA 0.475 52.492 52.037 -0.033 0.000 0.708 196 A CB 0.067 19.081 19.000 0.023 0.000 0.805 196 A HN 0.010 nan 8.150 nan 0.000 0.460 197 R N -0.110 120.360 120.500 -0.050 0.000 2.490 197 R HA 0.457 4.797 4.340 0.000 0.000 0.278 197 R C 0.273 176.550 176.300 -0.038 0.000 1.069 197 R CA 0.113 56.193 56.100 -0.034 0.000 1.080 197 R CB -0.119 30.164 30.300 -0.029 0.000 1.030 197 R HN 0.204 nan 8.270 nan 0.000 0.491 198 A N 2.259 125.060 122.820 -0.032 0.000 2.519 198 A HA 0.095 4.415 4.320 0.000 0.000 0.275 198 A C 1.556 179.108 177.584 -0.053 0.000 1.082 198 A CA 0.793 52.804 52.037 -0.044 0.000 0.841 198 A CB -0.463 18.519 19.000 -0.030 0.000 0.984 198 A HN 0.853 nan 8.150 nan 0.000 0.531 199 A N 3.438 126.197 122.820 -0.103 0.000 1.892 199 A HA 0.034 4.354 4.320 0.000 0.000 0.218 199 A C 2.165 179.720 177.584 -0.048 0.000 1.188 199 A CA 2.123 54.087 52.037 -0.122 0.000 0.631 199 A CB -0.612 18.189 19.000 -0.330 0.000 0.822 199 A HN 1.857 nan 8.150 nan 0.000 0.447 200 A N -1.500 121.248 122.820 -0.121 0.000 2.302 200 A HA 0.505 4.825 4.320 0.000 0.000 0.219 200 A C 1.474 179.102 177.584 0.073 0.000 1.243 200 A CA 0.413 52.491 52.037 0.068 0.000 0.856 200 A CB -0.342 18.679 19.000 0.034 0.000 0.893 200 A HN 0.457 nan 8.150 nan 0.000 0.491 201 L N -1.938 119.308 121.223 0.039 0.000 2.749 201 L HA 0.263 4.603 4.340 0.000 0.000 0.242 201 L C -0.147 176.745 176.870 0.037 0.000 1.103 201 L CA -0.030 54.830 54.840 0.034 0.000 0.906 201 L CB 0.162 42.229 42.059 0.012 0.000 1.228 201 L HN 0.266 nan 8.230 nan 0.000 0.517 202 N N -0.514 118.211 118.700 0.043 0.000 2.469 202 N HA 0.518 5.258 4.740 0.000 0.000 0.286 202 N C -1.011 174.529 175.510 0.051 0.000 1.275 202 N CA -0.618 52.454 53.050 0.037 0.000 0.790 202 N CB 2.239 40.737 38.487 0.019 0.000 1.446 202 N HN -0.099 nan 8.380 nan 0.000 0.501 203 I N 1.365 121.957 120.570 0.037 0.000 2.304 203 I HA 0.263 4.433 4.170 0.000 0.000 0.291 203 I C -0.812 175.321 176.117 0.026 0.000 1.018 203 I CA -0.667 60.655 61.300 0.037 0.000 1.260 203 I CB 0.806 38.823 38.000 0.027 0.000 1.390 203 I HN 0.121 nan 8.210 nan 0.000 0.475 204 V N 8.829 128.760 119.914 0.028 0.000 2.334 204 V HA 0.300 4.420 4.120 0.000 0.000 0.281 204 V C -2.308 173.785 176.094 -0.002 0.000 1.016 204 V CA -1.938 60.366 62.300 0.007 0.000 0.832 204 V CB 1.175 32.997 31.823 -0.001 0.000 0.999 204 V HN 0.554 nan 8.190 nan 0.000 0.439 205 P HA 0.281 nan 4.420 nan 0.000 0.271 205 P C -0.278 177.007 177.300 -0.025 0.000 1.226 205 P CA 0.380 63.473 63.100 -0.011 0.000 0.765 205 P CB 0.695 32.389 31.700 -0.010 0.000 0.835 206 T N 1.449 115.987 114.554 -0.027 0.000 2.933 206 T HA 0.455 4.805 4.350 0.000 0.000 0.305 206 T C -0.452 174.228 174.700 -0.033 0.000 1.092 206 T CA -0.550 61.526 62.100 -0.041 0.000 1.008 206 T CB 0.549 69.381 68.868 -0.061 0.000 1.102 206 T HN 0.298 nan 8.240 nan 0.000 0.469 207 S N 2.896 118.577 115.700 -0.032 0.000 2.592 207 S HA 0.640 5.110 4.470 0.000 0.000 0.271 207 S C 0.205 174.787 174.600 -0.029 0.000 1.326 207 S CA -0.408 57.777 58.200 -0.024 0.000 1.024 207 S CB 1.349 64.537 63.200 -0.020 0.000 0.921 207 S HN 0.810 nan 8.310 nan 0.000 0.527 208 T N -0.107 114.433 114.554 -0.023 0.000 2.883 208 T HA 0.674 5.024 4.350 0.000 0.000 0.296 208 T C 0.665 175.353 174.700 -0.019 0.000 1.117 208 T CA -0.116 61.969 62.100 -0.025 0.000 1.006 208 T CB 1.300 70.156 68.868 -0.021 0.000 1.191 208 T HN 0.881 nan 8.240 nan 0.000 0.508 209 G N 0.222 109.010 108.800 -0.020 0.000 3.274 209 G HA2 0.447 4.407 3.960 0.000 0.000 0.250 209 G HA3 0.447 4.407 3.960 0.000 0.000 0.250 209 G C 1.476 176.364 174.900 -0.020 0.000 1.024 209 G CA 0.773 45.863 45.100 -0.018 0.000 0.840 209 G HN 0.927 nan 8.290 nan 0.000 0.522 210 A N 1.649 124.457 122.820 -0.020 0.000 1.915 210 A HA 0.019 4.339 4.320 0.000 0.000 0.220 210 A C 2.778 180.338 177.584 -0.039 0.000 1.198 210 A CA 2.721 54.742 52.037 -0.026 0.000 0.647 210 A CB -0.881 18.108 19.000 -0.019 0.000 0.825 210 A HN 0.935 nan 8.150 nan 0.000 0.456 211 A N -0.438 122.359 122.820 -0.037 0.000 1.883 211 A HA -0.218 4.102 4.320 0.000 0.000 0.217 211 A C 2.106 179.666 177.584 -0.041 0.000 1.186 211 A CA 2.000 54.009 52.037 -0.046 0.000 0.624 211 A CB -0.491 18.489 19.000 -0.034 0.000 0.822 211 A HN 0.602 nan 8.150 nan 0.000 0.444 212 K N -0.381 120.000 120.400 -0.031 0.000 2.217 212 K HA 0.089 4.409 4.320 0.000 0.000 0.202 212 K C 2.159 178.741 176.600 -0.029 0.000 1.051 212 K CA 0.790 57.061 56.287 -0.027 0.000 0.952 212 K CB -0.238 32.250 32.500 -0.021 0.000 0.736 212 K HN 0.449 nan 8.250 nan 0.000 0.453 213 A N 1.173 123.975 122.820 -0.031 0.000 1.930 213 A HA -0.095 4.225 4.320 0.000 0.000 0.217 213 A C 2.334 179.896 177.584 -0.036 0.000 1.175 213 A CA 1.059 53.078 52.037 -0.030 0.000 0.627 213 A CB -0.579 18.407 19.000 -0.023 0.000 0.815 213 A HN 0.040 nan 8.150 nan 0.000 0.443 214 V N 0.139 120.024 119.914 -0.048 0.000 2.250 214 V HA -0.355 3.765 4.120 0.000 0.000 0.250 214 V C 3.034 179.103 176.094 -0.042 0.000 1.060 214 V CA 2.154 64.419 62.300 -0.058 0.000 1.030 214 V CB -1.299 30.472 31.823 -0.086 0.000 0.643 214 V HN 0.626 nan 8.190 nan 0.000 0.445 215 A N -0.848 121.950 122.820 -0.037 0.000 2.139 215 A HA -0.205 4.115 4.320 0.000 0.000 0.221 215 A C 2.197 179.766 177.584 -0.025 0.000 1.159 215 A CA 1.844 53.864 52.037 -0.028 0.000 0.662 215 A CB -0.552 18.433 19.000 -0.024 0.000 0.796 215 A HN 0.558 nan 8.150 nan 0.000 0.463 216 L N -0.532 120.672 121.223 -0.031 0.000 2.072 216 L HA -0.123 4.217 4.340 0.000 0.000 0.205 216 L C 2.463 179.312 176.870 -0.035 0.000 1.079 216 L CA 1.542 56.359 54.840 -0.039 0.000 0.752 216 L CB -0.309 41.718 42.059 -0.053 0.000 0.906 216 L HN 0.446 nan 8.230 nan 0.000 0.436 217 V N -3.664 116.236 119.914 -0.023 0.000 3.406 217 V HA 0.089 4.209 4.120 0.000 0.000 0.263 217 V C 0.917 177.020 176.094 0.014 0.000 1.172 217 V CA 0.317 62.620 62.300 0.005 0.000 1.140 217 V CB -0.106 31.729 31.823 0.021 0.000 0.784 217 V HN 0.214 nan 8.190 nan 0.000 0.467 218 L N 0.765 121.987 121.223 -0.002 0.000 2.480 218 L HA 0.406 4.746 4.340 0.000 0.000 0.253 218 L C -1.869 174.998 176.870 -0.005 0.000 1.324 218 L CA -1.436 53.404 54.840 0.000 0.000 0.916 218 L CB 1.765 43.819 42.059 -0.010 0.000 1.160 218 L HN 0.024 nan 8.230 nan 0.000 0.503 219 P HA -0.246 nan 4.420 nan 0.000 0.217 219 P C 1.343 178.641 177.300 -0.003 0.000 1.158 219 P CA 1.408 64.507 63.100 -0.003 0.000 0.887 219 P CB 0.219 31.920 31.700 0.002 0.000 0.792 220 N N -0.947 117.753 118.700 0.000 0.000 2.322 220 N HA -0.150 4.590 4.740 0.000 0.000 0.189 220 N C 1.070 176.579 175.510 -0.002 0.000 1.012 220 N CA 1.061 54.112 53.050 0.001 0.000 0.880 220 N CB -0.681 37.809 38.487 0.004 0.000 0.967 220 N HN 0.002 nan 8.380 nan 0.000 0.439 221 L N 0.260 121.479 121.223 -0.007 0.000 2.629 221 L HA 0.162 4.502 4.340 0.000 0.000 0.230 221 L C 0.269 177.131 176.870 -0.013 0.000 1.151 221 L CA 0.236 55.070 54.840 -0.011 0.000 0.924 221 L CB -0.870 41.176 42.059 -0.021 0.000 1.137 221 L HN 0.071 nan 8.230 nan 0.000 0.457 222 K N 0.884 121.278 120.400 -0.011 0.000 2.524 222 K HA 0.039 4.359 4.320 0.000 0.000 0.279 222 K C 1.263 177.857 176.600 -0.010 0.000 0.993 222 K CA 0.797 57.077 56.287 -0.011 0.000 1.030 222 K CB 0.137 32.631 32.500 -0.009 0.000 0.891 222 K HN 0.351 nan 8.250 nan 0.000 0.488 223 G N 2.897 111.691 108.800 -0.011 0.000 2.269 223 G HA2 -0.354 3.606 3.960 0.000 0.000 0.277 223 G HA3 -0.354 3.606 3.960 0.000 0.000 0.277 223 G C 0.726 175.621 174.900 -0.009 0.000 1.008 223 G CA 1.105 46.200 45.100 -0.010 0.000 0.774 223 G HN 0.671 nan 8.290 nan 0.000 0.511 224 K N -1.228 119.166 120.400 -0.011 0.000 2.360 224 K HA 0.409 4.729 4.320 0.000 0.000 0.196 224 K C 0.814 177.406 176.600 -0.012 0.000 1.049 224 K CA 0.221 56.503 56.287 -0.009 0.000 1.049 224 K CB 0.526 33.022 32.500 -0.007 0.000 0.881 224 K HN 0.400 nan 8.250 nan 0.000 0.542 225 L N 0.583 121.795 121.223 -0.018 0.000 2.370 225 L HA 0.455 4.795 4.340 0.000 0.000 0.266 225 L C -0.565 176.292 176.870 -0.021 0.000 1.002 225 L CA -1.069 53.758 54.840 -0.023 0.000 0.818 225 L CB 1.674 43.711 42.059 -0.038 0.000 1.325 225 L HN -0.057 nan 8.230 nan 0.000 0.418 226 N N -0.153 118.536 118.700 -0.019 0.000 2.972 226 N HA 0.855 5.595 4.740 0.000 0.000 0.262 226 N C -1.022 174.479 175.510 -0.015 0.000 1.478 226 N CA 0.072 53.112 53.050 -0.016 0.000 0.841 226 N CB 2.881 41.362 38.487 -0.011 0.000 1.512 226 N HN 0.832 nan 8.380 nan 0.000 0.548 227 G N -0.448 108.346 108.800 -0.011 0.000 2.322 227 G HA2 0.483 4.443 3.960 0.000 0.000 0.295 227 G HA3 0.483 4.443 3.960 0.000 0.000 0.295 227 G C -1.679 173.217 174.900 -0.006 0.000 1.369 227 G CA -0.351 44.744 45.100 -0.008 0.000 0.821 227 G HN 0.735 nan 8.290 nan 0.000 0.536 228 I N -3.199 117.371 120.570 -0.001 0.000 3.195 228 I HA 0.937 5.107 4.170 0.000 0.000 0.313 228 I C -0.287 175.834 176.117 0.007 0.000 1.237 228 I CA -1.537 59.762 61.300 -0.002 0.000 0.963 228 I CB 1.977 39.976 38.000 -0.003 0.000 1.278 228 I HN 1.213 nan 8.210 nan 0.000 0.460 229 A N 3.328 126.150 122.820 0.002 0.000 2.356 229 A HA 0.915 5.235 4.320 0.000 0.000 0.323 229 A C -1.149 176.443 177.584 0.014 0.000 1.119 229 A CA -0.704 51.342 52.037 0.014 0.000 0.790 229 A CB 1.634 20.626 19.000 -0.013 0.000 1.273 229 A HN 0.712 nan 8.150 nan 0.000 0.452 230 L N 2.597 123.841 121.223 0.035 0.000 2.372 230 L HA 0.419 4.759 4.340 0.000 0.000 0.273 230 L C -0.311 176.593 176.870 0.058 0.000 0.989 230 L CA -0.813 54.046 54.840 0.032 0.000 0.841 230 L CB 1.504 43.579 42.059 0.027 0.000 1.225 230 L HN 0.627 nan 8.230 nan 0.000 0.414 231 R N 2.819 123.349 120.500 0.051 0.000 2.298 231 R HA 0.492 4.832 4.340 0.000 0.000 0.310 231 R C -0.308 176.048 176.300 0.094 0.000 1.068 231 R CA -0.249 55.902 56.100 0.086 0.000 0.957 231 R CB 1.450 31.794 30.300 0.073 0.000 1.003 231 R HN 0.474 nan 8.270 nan 0.000 0.454 232 V N 0.776 120.749 119.914 0.098 0.000 3.113 232 V HA 0.582 4.702 4.120 0.000 0.000 0.316 232 V C -2.370 173.785 176.094 0.100 0.000 1.125 232 V CA -2.666 59.684 62.300 0.083 0.000 1.026 232 V CB 2.392 34.242 31.823 0.044 0.000 1.080 232 V HN 0.434 nan 8.190 nan 0.000 0.444 233 P HA 0.198 nan 4.420 nan 0.000 0.238 233 P C -0.276 176.981 177.300 -0.073 0.000 1.714 233 P CA 0.455 63.652 63.100 0.160 0.000 0.908 233 P CB -0.777 31.032 31.700 0.182 0.000 1.893 234 T N -2.937 111.407 114.554 -0.350 0.000 2.885 234 T HA 0.431 4.781 4.350 0.000 0.000 0.285 234 T C -2.188 172.021 174.700 -0.818 0.000 1.019 234 T CA -2.441 59.436 62.100 -0.373 0.000 1.010 234 T CB 2.293 71.045 68.868 -0.193 0.000 1.022 234 T HN -0.123 nan 8.240 nan 0.000 0.466 235 P HA 0.176 nan 4.420 nan 0.000 0.251 235 P C -0.210 176.952 177.300 -0.231 0.000 1.223 235 P CA 0.291 63.099 63.100 -0.486 0.000 0.796 235 P CB 0.106 31.755 31.700 -0.084 0.000 1.068 236 N N -1.220 117.361 118.700 -0.199 0.000 3.049 236 N HA 0.293 5.033 4.740 0.000 0.000 0.244 236 N C -1.937 173.497 175.510 -0.126 0.000 1.203 236 N CA -0.278 52.700 53.050 -0.120 0.000 0.945 236 N CB 1.012 39.471 38.487 -0.046 0.000 1.616 236 N HN -0.273 nan 8.380 nan 0.000 0.505 237 V N 0.537 120.354 119.914 -0.161 0.000 3.264 237 V HA -0.063 4.057 4.120 0.000 0.000 0.470 237 V C -0.781 175.146 176.094 -0.278 0.000 0.682 237 V CA 0.256 62.461 62.300 -0.158 0.000 2.011 237 V CB -1.306 30.518 31.823 0.002 0.000 2.470 237 V HN 0.816 nan 8.190 nan 0.000 0.498 238 S N 2.680 118.032 115.700 -0.580 0.000 2.667 238 S HA 0.916 5.386 4.470 0.000 0.000 0.292 238 S C -0.561 173.746 174.600 -0.488 0.000 1.126 238 S CA -0.360 57.444 58.200 -0.660 0.000 0.881 238 S CB 2.606 65.088 63.200 -1.195 0.000 1.132 238 S HN 1.558 nan 8.310 nan 0.000 0.492 239 V N 1.885 121.622 119.914 -0.295 0.000 2.789 239 V HA 0.772 4.892 4.120 0.000 0.000 0.311 239 V C -1.268 174.772 176.094 -0.090 0.000 1.073 239 V CA -0.674 61.415 62.300 -0.352 0.000 0.921 239 V CB 1.787 33.027 31.823 -0.972 0.000 1.009 239 V HN 0.825 nan 8.190 nan 0.000 0.426 240 V N 2.681 122.575 119.914 -0.033 0.000 2.483 240 V HA 0.747 4.867 4.120 0.000 0.000 0.295 240 V C -0.672 175.384 176.094 -0.063 0.000 1.035 240 V CA -0.488 61.824 62.300 0.021 0.000 0.896 240 V CB 1.676 33.557 31.823 0.098 0.000 0.986 240 V HN 0.911 nan 8.190 nan 0.000 0.447 241 D N 3.741 124.124 120.400 -0.028 0.000 2.446 241 D HA 0.444 5.084 4.640 0.000 0.000 0.251 241 D C -1.015 175.297 176.300 0.021 0.000 1.137 241 D CA -0.285 53.692 54.000 -0.039 0.000 0.890 241 D CB 1.488 42.254 40.800 -0.057 0.000 1.071 241 D HN 0.676 nan 8.370 nan 0.000 0.528 242 L N 4.455 125.723 121.223 0.076 0.000 2.275 242 L HA 0.600 4.940 4.340 0.000 0.000 0.288 242 L C -1.420 175.494 176.870 0.072 0.000 1.046 242 L CA -0.568 54.335 54.840 0.105 0.000 0.805 242 L CB 1.601 43.807 42.059 0.246 0.000 1.193 242 L HN 0.190 nan 8.230 nan 0.000 0.426 243 V N 6.237 126.176 119.914 0.041 0.000 2.407 243 V HA 0.638 4.758 4.120 0.000 0.000 0.291 243 V C -0.434 175.673 176.094 0.023 0.000 1.018 243 V CA -0.490 61.825 62.300 0.026 0.000 0.842 243 V CB 1.678 33.508 31.823 0.011 0.000 0.996 243 V HN 0.686 nan 8.190 nan 0.000 0.426 244 V N 2.196 122.123 119.914 0.023 0.000 2.823 244 V HA 0.664 4.784 4.120 0.000 0.000 0.312 244 V C -0.620 175.477 176.094 0.005 0.000 1.072 244 V CA -0.841 61.469 62.300 0.017 0.000 0.937 244 V CB 1.876 33.717 31.823 0.029 0.000 1.013 244 V HN 0.838 nan 8.190 nan 0.000 0.430 245 Q N 1.815 121.619 119.800 0.008 0.000 2.257 245 Q HA 0.716 5.056 4.340 0.000 0.000 0.255 245 Q C -0.726 175.284 176.000 0.016 0.000 0.920 245 Q CA -0.569 55.239 55.803 0.008 0.000 0.927 245 Q CB 1.961 30.705 28.738 0.010 0.000 1.229 245 Q HN 1.121 nan 8.270 nan 0.000 0.433 246 V N 0.397 120.323 119.914 0.019 0.000 3.113 246 V HA 0.532 4.652 4.120 0.000 0.000 0.316 246 V C 0.374 176.501 176.094 0.055 0.000 1.125 246 V CA -0.517 61.812 62.300 0.047 0.000 1.026 246 V CB 1.647 33.507 31.823 0.062 0.000 1.080 246 V HN 0.854 nan 8.190 nan 0.000 0.444 247 S N 0.074 115.817 115.700 0.072 0.000 2.325 247 S HA 0.007 4.477 4.470 0.000 0.000 0.214 247 S C 1.052 175.694 174.600 0.069 0.000 1.031 247 S CA 1.189 59.423 58.200 0.057 0.000 0.972 247 S CB -0.340 62.887 63.200 0.045 0.000 0.908 247 S HN 0.858 nan 8.310 nan 0.000 0.453 248 K N 3.153 123.613 120.400 0.100 0.000 2.395 248 K HA 0.002 4.322 4.320 0.000 0.000 0.283 248 K C -0.685 175.998 176.600 0.140 0.000 1.068 248 K CA 0.150 56.507 56.287 0.115 0.000 1.039 248 K CB 0.167 32.742 32.500 0.126 0.000 0.924 248 K HN 0.105 nan 8.250 nan 0.000 0.468 249 K N 2.658 123.117 120.400 0.099 0.000 2.485 249 K HA -0.028 4.292 4.320 0.000 0.000 0.277 249 K C 0.264 176.938 176.600 0.124 0.000 0.990 249 K CA 0.488 56.830 56.287 0.092 0.000 0.994 249 K CB 0.986 33.536 32.500 0.083 0.000 0.906 249 K HN 0.677 nan 8.250 nan 0.000 0.488 250 T N 1.424 116.031 114.554 0.088 0.000 2.645 250 T HA 0.671 5.021 4.350 0.000 0.000 0.300 250 T C -1.909 172.841 174.700 0.084 0.000 1.210 250 T CA -0.848 61.275 62.100 0.038 0.000 1.034 250 T CB 0.644 69.428 68.868 -0.139 0.000 1.537 250 T HN 0.439 nan 8.240 nan 0.000 0.492 251 F N -0.672 119.261 119.950 -0.028 0.000 2.626 251 F HA 0.861 5.388 4.527 -0.000 0.000 0.311 251 F C 1.080 176.845 175.800 -0.060 0.000 1.088 251 F CA -0.750 57.229 58.000 -0.036 0.000 0.949 251 F CB 0.421 39.416 39.000 -0.008 0.000 1.322 251 F HN 0.655 nan 8.300 nan 0.000 0.461 252 A N 0.617 123.479 122.820 0.070 0.000 1.909 252 A HA -0.256 4.064 4.320 0.000 0.000 0.221 252 A C 1.838 179.404 177.584 -0.029 0.000 1.223 252 A CA 2.650 54.687 52.037 -0.001 0.000 0.658 252 A CB -1.008 18.029 19.000 0.062 0.000 0.831 252 A HN 0.889 nan 8.150 nan 0.000 0.462 253 E N -0.612 119.665 120.200 0.127 0.000 2.118 253 E HA -0.171 4.179 4.350 0.000 0.000 0.195 253 E C 1.910 178.466 176.600 -0.073 0.000 0.992 253 E CA 1.433 57.905 56.400 0.120 0.000 0.804 253 E CB -0.307 29.592 29.700 0.332 0.000 0.741 253 E HN 0.853 nan 8.360 nan 0.000 0.458 254 E N 0.150 120.062 120.200 -0.481 0.000 2.047 254 E HA -0.145 4.205 4.350 0.000 0.000 0.191 254 E C 1.947 178.393 176.600 -0.257 0.000 0.987 254 E CA 1.187 57.290 56.400 -0.495 0.000 0.799 254 E CB 0.093 29.194 29.700 -0.997 0.000 0.752 254 E HN 0.067 nan 8.360 nan 0.000 0.449 255 V N 1.648 121.321 119.914 -0.401 0.000 2.252 255 V HA -0.349 3.771 4.120 0.000 0.000 0.249 255 V C 1.960 177.778 176.094 -0.461 0.000 1.056 255 V CA 2.393 64.375 62.300 -0.529 0.000 1.022 255 V CB -0.821 30.661 31.823 -0.568 0.000 0.641 255 V HN 0.374 nan 8.190 nan 0.000 0.445 256 N N -0.045 118.561 118.700 -0.157 0.000 2.149 256 N HA -0.162 4.578 4.740 0.000 0.000 0.188 256 N C 1.903 177.431 175.510 0.029 0.000 1.019 256 N CA 1.125 54.214 53.050 0.066 0.000 0.857 256 N CB -0.267 38.273 38.487 0.089 0.000 0.997 256 N HN 0.518 nan 8.380 nan 0.000 0.426 257 A N 1.279 124.078 122.820 -0.034 0.000 1.902 257 A HA -0.023 4.297 4.320 0.000 0.000 0.217 257 A C 2.352 179.918 177.584 -0.030 0.000 1.181 257 A CA 1.610 53.642 52.037 -0.008 0.000 0.623 257 A CB -0.804 18.191 19.000 -0.009 0.000 0.818 257 A HN 0.342 nan 8.150 nan 0.000 0.443 258 A N -0.778 121.978 122.820 -0.107 0.000 1.908 258 A HA -0.044 4.276 4.320 0.000 0.000 0.218 258 A C 1.915 179.454 177.584 -0.075 0.000 1.181 258 A CA 1.743 53.707 52.037 -0.122 0.000 0.627 258 A CB -0.792 18.140 19.000 -0.114 0.000 0.818 258 A HN 0.454 nan 8.150 nan 0.000 0.445 259 F N 0.078 120.060 119.950 0.053 0.000 2.134 259 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 259 F C 2.547 178.350 175.800 0.006 0.000 1.097 259 F CA 1.358 59.373 58.000 0.025 0.000 1.264 259 F CB -0.687 38.302 39.000 -0.018 0.000 1.001 259 F HN 0.145 nan 8.300 nan 0.000 0.479 260 R N 0.185 120.794 120.500 0.181 0.000 2.105 260 R HA -0.157 4.183 4.340 0.000 0.000 0.239 260 R C 1.754 178.097 176.300 0.071 0.000 1.135 260 R CA 1.530 57.688 56.100 0.096 0.000 0.967 260 R CB -0.690 29.650 30.300 0.068 0.000 0.861 260 R HN 0.298 nan 8.270 nan 0.000 0.442 261 D N 0.430 120.867 120.400 0.062 0.000 2.078 261 D HA -0.089 4.551 4.640 0.000 0.000 0.193 261 D C 2.014 178.349 176.300 0.059 0.000 0.990 261 D CA 1.306 55.333 54.000 0.044 0.000 0.827 261 D CB -0.201 40.610 40.800 0.019 0.000 0.975 261 D HN 0.014 nan 8.370 nan 0.000 0.451 262 S N 0.691 116.442 115.700 0.085 0.000 2.365 262 S HA -0.229 4.241 4.470 0.000 0.000 0.225 262 S C 2.120 176.776 174.600 0.093 0.000 1.039 262 S CA 1.442 59.703 58.200 0.102 0.000 1.033 262 S CB -0.360 62.938 63.200 0.163 0.000 0.887 262 S HN 0.385 nan 8.310 nan 0.000 0.447 263 A N 1.241 124.117 122.820 0.092 0.000 1.892 263 A HA -0.205 4.115 4.320 0.000 0.000 0.218 263 A C 2.057 179.673 177.584 0.054 0.000 1.188 263 A CA 1.982 54.050 52.037 0.051 0.000 0.631 263 A CB -0.652 18.352 19.000 0.007 0.000 0.822 263 A HN 0.406 nan 8.150 nan 0.000 0.447 264 E N -0.386 119.844 120.200 0.051 0.000 2.216 264 E HA -0.005 4.345 4.350 0.000 0.000 0.192 264 E C 1.863 178.495 176.600 0.052 0.000 0.988 264 E CA 0.994 57.424 56.400 0.050 0.000 0.834 264 E CB 0.066 29.790 29.700 0.040 0.000 0.772 264 E HN 0.663 nan 8.360 nan 0.000 0.479 265 K N 0.140 120.571 120.400 0.052 0.000 3.623 265 K HA 0.058 4.378 4.320 0.000 0.000 0.187 265 K C 1.675 178.306 176.600 0.052 0.000 1.136 265 K CA 0.364 56.679 56.287 0.047 0.000 1.555 265 K CB -0.309 32.212 32.500 0.037 0.000 2.144 265 K HN -0.002 nan 8.250 nan 0.000 0.483 266 E N 1.995 122.226 120.200 0.052 0.000 2.418 266 E HA -0.124 4.226 4.350 0.000 0.000 0.197 266 E C 1.182 177.823 176.600 0.068 0.000 1.026 266 E CA 1.039 57.471 56.400 0.054 0.000 0.862 266 E CB 0.015 29.744 29.700 0.048 0.000 0.799 266 E HN 0.337 nan 8.360 nan 0.000 0.518 267 L N 0.950 122.222 121.223 0.082 0.000 3.066 267 L HA 0.275 4.615 4.340 0.000 0.000 0.265 267 L C 0.714 177.655 176.870 0.117 0.000 1.232 267 L CA -0.509 54.390 54.840 0.100 0.000 1.031 267 L CB 0.314 42.441 42.059 0.112 0.000 1.379 267 L HN -0.091 nan 8.230 nan 0.000 0.563 268 K N 0.964 121.429 120.400 0.107 0.000 2.484 268 K HA 0.170 4.490 4.320 0.000 0.000 0.280 268 K C 1.280 177.990 176.600 0.184 0.000 1.013 268 K CA 1.200 57.569 56.287 0.136 0.000 1.029 268 K CB 0.447 33.010 32.500 0.105 0.000 0.902 268 K HN 0.261 nan 8.250 nan 0.000 0.481 269 G N 3.718 112.714 108.800 0.327 0.000 2.234 269 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 269 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 269 G C 0.555 175.667 174.900 0.353 0.000 0.987 269 G CA 0.306 45.602 45.100 0.326 0.000 0.625 269 G HN 0.556 nan 8.290 nan 0.000 0.532 270 I N -0.488 120.284 120.570 0.337 0.000 3.194 270 I HA 0.462 4.632 4.170 0.000 0.000 0.271 270 I C 1.221 177.514 176.117 0.293 0.000 1.150 270 I CA 0.441 61.904 61.300 0.272 0.000 1.440 270 I CB -0.359 37.734 38.000 0.154 0.000 1.276 270 I HN 0.291 nan 8.210 nan 0.000 0.457 271 L N 0.760 122.092 121.223 0.181 0.000 2.342 271 L HA 0.543 4.883 4.340 0.000 0.000 0.271 271 L C -1.414 175.351 176.870 -0.175 0.000 1.008 271 L CA -0.289 54.575 54.840 0.041 0.000 0.818 271 L CB 2.252 44.345 42.059 0.057 0.000 1.296 271 L HN 0.009 nan 8.230 nan 0.000 0.427 272 D N 2.044 122.252 120.400 -0.320 0.000 2.602 272 D HA 0.521 5.161 4.640 0.000 0.000 0.236 272 D C -1.755 174.381 176.300 -0.275 0.000 1.209 272 D CA -0.187 53.509 54.000 -0.508 0.000 0.831 272 D CB 2.701 42.801 40.800 -1.167 0.000 1.478 272 D HN 0.255 nan 8.370 nan 0.000 0.438 273 V N 1.710 121.512 119.914 -0.185 0.000 2.444 273 V HA 0.370 4.490 4.120 0.000 0.000 0.294 273 V C -0.260 175.815 176.094 -0.032 0.000 1.022 273 V CA -0.944 61.304 62.300 -0.086 0.000 0.850 273 V CB 1.405 33.221 31.823 -0.012 0.000 0.992 273 V HN 0.764 nan 8.190 nan 0.000 0.426 274 C N 4.584 123.899 119.300 0.025 0.000 2.264 274 C HA 0.483 4.943 4.460 0.000 0.000 0.324 274 C C 0.832 175.873 174.990 0.085 0.000 1.267 274 C CA -0.471 58.601 59.018 0.090 0.000 1.618 274 C CB -0.055 27.824 27.740 0.232 0.000 2.278 274 C HN 0.911 nan 8.230 nan 0.000 0.499 275 D N 3.712 124.147 120.400 0.058 0.000 2.358 275 D HA 0.130 4.770 4.640 0.000 0.000 0.224 275 D C 0.262 176.589 176.300 0.045 0.000 1.123 275 D CA 0.412 54.443 54.000 0.051 0.000 0.833 275 D CB 0.471 41.294 40.800 0.039 0.000 0.946 275 D HN 0.735 nan 8.370 nan 0.000 0.505 276 E N 1.447 121.675 120.200 0.046 0.000 2.227 276 E HA 0.280 4.630 4.350 0.000 0.000 0.268 276 E C -2.429 174.193 176.600 0.037 0.000 0.907 276 E CA -2.017 54.396 56.400 0.021 0.000 0.786 276 E CB 2.206 31.896 29.700 -0.017 0.000 1.191 276 E HN -0.113 nan 8.360 nan 0.000 0.411 277 P HA 0.156 nan 4.420 nan 0.000 0.260 277 P C -0.707 176.591 177.300 -0.003 0.000 1.651 277 P CA 0.230 63.355 63.100 0.041 0.000 1.139 277 P CB 0.086 31.805 31.700 0.032 0.000 1.756 278 L N 2.912 124.128 121.223 -0.012 0.000 2.347 278 L HA 0.703 5.043 4.340 0.000 0.000 0.268 278 L C 0.775 177.562 176.870 -0.138 0.000 1.019 278 L CA -1.353 53.390 54.840 -0.162 0.000 0.806 278 L CB 1.487 43.297 42.059 -0.415 0.000 1.339 278 L HN 0.087 nan 8.230 nan 0.000 0.463 279 V N -3.555 116.182 119.914 -0.296 0.000 3.074 279 V HA 0.376 4.496 4.120 0.000 0.000 0.314 279 V C 0.853 176.642 176.094 -0.507 0.000 1.117 279 V CA -0.106 62.037 62.300 -0.261 0.000 1.014 279 V CB 1.309 33.063 31.823 -0.115 0.000 1.057 279 V HN 0.904 nan 8.190 nan 0.000 0.438 280 S N 0.852 116.275 115.700 -0.461 0.000 2.393 280 S HA -0.265 4.205 4.470 0.000 0.000 0.234 280 S C 1.735 176.225 174.600 -0.184 0.000 1.064 280 S CA 2.074 60.083 58.200 -0.317 0.000 1.088 280 S CB -0.937 62.334 63.200 0.117 0.000 0.939 280 S HN 1.256 nan 8.310 nan 0.000 0.448 281 V N 2.952 122.758 119.914 -0.179 0.000 2.594 281 V HA -0.159 3.961 4.120 0.000 0.000 0.253 281 V C 1.665 177.610 176.094 -0.249 0.000 1.069 281 V CA 2.334 64.535 62.300 -0.164 0.000 1.082 281 V CB -0.844 30.898 31.823 -0.134 0.000 0.680 281 V HN 0.485 nan 8.190 nan 0.000 0.469 282 D N -0.486 119.659 120.400 -0.426 0.000 2.350 282 D HA -0.095 4.545 4.640 0.000 0.000 0.216 282 D C 1.413 177.295 176.300 -0.696 0.000 0.968 282 D CA 1.063 54.708 54.000 -0.590 0.000 0.894 282 D CB -0.095 40.235 40.800 -0.783 0.000 0.909 282 D HN 0.577 nan 8.370 nan 0.000 0.520 283 F N 0.733 120.525 119.950 -0.263 0.000 2.727 283 F HA 0.183 4.710 4.527 0.000 0.000 0.302 283 F C 1.133 176.884 175.800 -0.082 0.000 1.097 283 F CA -0.417 57.487 58.000 -0.160 0.000 1.330 283 F CB 0.048 38.940 39.000 -0.180 0.000 1.084 283 F HN -0.406 nan 8.300 nan 0.000 0.578 284 R N -0.774 119.721 120.500 -0.009 0.000 2.697 284 R HA -0.035 4.305 4.340 0.000 0.000 0.265 284 R C 0.924 177.165 176.300 -0.097 0.000 1.009 284 R CA 0.598 56.671 56.100 -0.044 0.000 1.099 284 R CB -0.055 30.181 30.300 -0.106 0.000 0.965 284 R HN 0.283 nan 8.270 nan 0.000 0.428 285 C N 1.059 120.249 119.300 -0.183 0.000 4.265 285 C HA -0.183 4.277 4.460 0.000 0.000 0.287 285 C C 1.091 176.015 174.990 -0.110 0.000 1.451 285 C CA 1.065 59.786 59.018 -0.495 0.000 1.966 285 C CB -2.558 24.777 27.740 -0.674 0.000 1.302 285 C HN 0.870 nan 8.230 nan 0.000 0.794 286 S N 0.359 116.145 115.700 0.145 0.000 2.516 286 S HA 0.170 4.640 4.470 0.000 0.000 0.282 286 S C 0.975 175.748 174.600 0.287 0.000 1.286 286 S CA 0.047 58.394 58.200 0.244 0.000 1.066 286 S CB 0.441 63.867 63.200 0.376 0.000 0.884 286 S HN 0.386 nan 8.310 nan 0.000 0.491 287 D N 3.538 123.986 120.400 0.079 0.000 2.363 287 D HA 0.093 4.733 4.640 0.000 0.000 0.220 287 D C -0.144 176.058 176.300 -0.163 0.000 0.994 287 D CA 0.519 54.499 54.000 -0.033 0.000 0.890 287 D CB -0.069 40.611 40.800 -0.200 0.000 0.906 287 D HN 0.501 nan 8.370 nan 0.000 0.530 288 F N 0.361 120.413 119.950 0.170 0.000 2.412 288 F HA 0.101 4.628 4.527 0.000 0.000 0.348 288 F C 1.903 177.791 175.800 0.146 0.000 1.102 288 F CA -0.472 57.607 58.000 0.132 0.000 1.196 288 F CB 1.373 40.446 39.000 0.121 0.000 1.144 288 F HN -0.290 nan 8.300 nan 0.000 0.541 289 S N 0.874 116.751 115.700 0.295 0.000 2.436 289 S HA 0.006 4.476 4.470 0.000 0.000 0.228 289 S C 0.546 175.263 174.600 0.194 0.000 1.014 289 S CA 0.884 59.213 58.200 0.214 0.000 0.950 289 S CB -0.158 63.128 63.200 0.142 0.000 0.784 289 S HN 0.683 nan 8.310 nan 0.000 0.504 290 T N 1.095 115.768 114.554 0.198 0.000 2.971 290 T HA 0.495 4.845 4.350 0.000 0.000 0.304 290 T C -1.324 173.391 174.700 0.026 0.000 1.038 290 T CA -0.506 61.657 62.100 0.104 0.000 1.007 290 T CB 1.891 70.823 68.868 0.106 0.000 1.055 290 T HN -0.014 nan 8.240 nan 0.000 0.451 291 T N 3.942 118.469 114.554 -0.045 0.000 2.890 291 T HA 0.460 4.810 4.350 0.000 0.000 0.295 291 T C -0.154 174.416 174.700 -0.216 0.000 0.993 291 T CA -0.624 61.405 62.100 -0.117 0.000 0.979 291 T CB 0.501 69.341 68.868 -0.047 0.000 0.967 291 T HN 0.385 nan 8.240 nan 0.000 0.441 292 I N 2.974 123.369 120.570 -0.292 0.000 2.395 292 I HA 0.213 4.383 4.170 0.000 0.000 0.289 292 I C 0.730 176.766 176.117 -0.134 0.000 1.023 292 I CA -0.353 60.723 61.300 -0.374 0.000 1.350 292 I CB 1.032 38.713 38.000 -0.532 0.000 1.409 292 I HN 0.647 nan 8.210 nan 0.000 0.507 293 D N 4.903 125.243 120.400 -0.100 0.000 2.522 293 D HA 0.029 4.669 4.640 0.000 0.000 0.218 293 D C 1.446 177.757 176.300 0.017 0.000 1.149 293 D CA -0.007 54.034 54.000 0.069 0.000 0.981 293 D CB 0.798 41.697 40.800 0.164 0.000 1.041 293 D HN 0.655 nan 8.370 nan 0.000 0.518 294 S N 1.616 117.331 115.700 0.024 0.000 2.389 294 S HA -0.296 4.174 4.470 0.000 0.000 0.231 294 S C 1.814 176.441 174.600 0.045 0.000 1.052 294 S CA 1.872 60.096 58.200 0.040 0.000 1.053 294 S CB -0.440 62.794 63.200 0.056 0.000 0.886 294 S HN 0.382 nan 8.310 nan 0.000 0.456 295 S N 0.750 116.483 115.700 0.054 0.000 2.607 295 S HA 0.269 4.739 4.470 0.000 0.000 0.224 295 S C 1.413 176.039 174.600 0.042 0.000 0.969 295 S CA 0.338 58.568 58.200 0.051 0.000 0.927 295 S CB -0.544 62.690 63.200 0.056 0.000 0.772 295 S HN 0.597 nan 8.310 nan 0.000 0.533 296 L N 0.789 122.031 121.223 0.031 0.000 2.638 296 L HA 0.195 4.535 4.340 0.000 0.000 0.232 296 L C 0.381 177.247 176.870 -0.006 0.000 1.099 296 L CA -0.068 54.779 54.840 0.012 0.000 0.883 296 L CB -0.283 41.775 42.059 -0.001 0.000 1.136 296 L HN 0.185 nan 8.230 nan 0.000 0.492 297 T N 2.346 116.900 114.554 0.000 0.000 2.902 297 T HA 0.260 4.610 4.350 0.000 0.000 0.301 297 T C 0.013 174.715 174.700 0.004 0.000 1.012 297 T CA 0.706 62.806 62.100 0.001 0.000 1.151 297 T CB 0.572 69.456 68.868 0.026 0.000 0.946 297 T HN 0.048 nan 8.240 nan 0.000 0.542 298 M N 2.317 121.914 119.600 -0.006 0.000 2.593 298 M HA 0.622 5.102 4.480 0.000 0.000 0.290 298 M C -1.278 175.015 176.300 -0.012 0.000 1.244 298 M CA -1.056 54.244 55.300 0.000 0.000 0.857 298 M CB 2.733 35.334 32.600 0.001 0.000 1.738 298 M HN 0.226 nan 8.290 nan 0.000 0.461 299 V N 2.559 122.473 119.914 -0.001 0.000 2.686 299 V HA 0.574 4.694 4.120 0.000 0.000 0.306 299 V C -0.975 175.124 176.094 0.008 0.000 1.065 299 V CA -0.643 61.651 62.300 -0.009 0.000 0.894 299 V CB 2.250 34.068 31.823 -0.010 0.000 1.004 299 V HN 0.759 nan 8.190 nan 0.000 0.424 300 M N 3.010 122.611 119.600 0.003 0.000 2.190 300 M HA 0.520 5.000 4.480 0.000 0.000 0.312 300 M C 0.826 177.133 176.300 0.011 0.000 0.990 300 M CA -0.029 55.276 55.300 0.009 0.000 0.927 300 M CB 0.824 33.428 32.600 0.006 0.000 1.571 300 M HN 1.040 nan 8.290 nan 0.000 0.427 301 G N 2.578 111.388 108.800 0.017 0.000 2.221 301 G HA2 -0.250 3.710 3.960 0.000 0.000 0.265 301 G HA3 -0.250 3.710 3.960 0.000 0.000 0.265 301 G C 0.325 175.239 174.900 0.024 0.000 1.041 301 G CA 0.443 45.553 45.100 0.018 0.000 0.807 301 G HN 0.880 nan 8.290 nan 0.000 0.502 302 D N -1.213 119.206 120.400 0.032 0.000 2.304 302 D HA -0.246 4.394 4.640 0.000 0.000 0.162 302 D C 0.965 177.280 176.300 0.024 0.000 1.458 302 D CA 2.286 56.313 54.000 0.044 0.000 1.334 302 D CB -1.265 39.566 40.800 0.052 0.000 1.250 302 D HN 0.851 nan 8.370 nan 0.000 0.458 303 D N -0.095 120.312 120.400 0.011 0.000 2.520 303 D HA 0.159 4.799 4.640 0.000 0.000 0.223 303 D C 0.602 176.894 176.300 -0.013 0.000 1.186 303 D CA -0.207 53.793 54.000 -0.000 0.000 0.821 303 D CB -0.273 40.537 40.800 0.017 0.000 1.072 303 D HN 0.245 nan 8.370 nan 0.000 0.518 304 M N 2.187 121.779 119.600 -0.013 0.000 2.103 304 M HA 0.347 4.827 4.480 0.000 0.000 0.350 304 M C -1.466 174.818 176.300 -0.026 0.000 1.100 304 M CA -0.566 54.727 55.300 -0.013 0.000 1.042 304 M CB 0.991 33.589 32.600 -0.003 0.000 1.368 304 M HN -0.282 nan 8.290 nan 0.000 0.404 305 V N 4.691 124.580 119.914 -0.042 0.000 2.509 305 V HA 0.417 4.537 4.120 0.000 0.000 0.284 305 V C -0.214 175.871 176.094 -0.015 0.000 1.047 305 V CA -0.582 61.684 62.300 -0.056 0.000 0.952 305 V CB 1.473 33.225 31.823 -0.119 0.000 0.988 305 V HN 0.737 nan 8.190 nan 0.000 0.469 306 K N 3.787 124.179 120.400 -0.012 0.000 2.376 306 K HA 0.752 5.072 4.320 0.000 0.000 0.257 306 K C -1.767 174.827 176.600 -0.009 0.000 0.939 306 K CA -0.462 55.825 56.287 -0.001 0.000 0.809 306 K CB 1.983 34.477 32.500 -0.010 0.000 1.121 306 K HN 0.487 nan 8.250 nan 0.000 0.425 307 V N 5.077 124.985 119.914 -0.010 0.000 2.735 307 V HA 0.496 4.616 4.120 0.000 0.000 0.310 307 V C -0.924 175.052 176.094 -0.197 0.000 1.061 307 V CA -0.988 61.245 62.300 -0.111 0.000 0.913 307 V CB 1.783 33.513 31.823 -0.155 0.000 1.005 307 V HN 0.708 nan 8.190 nan 0.000 0.428 308 I N 3.254 123.652 120.570 -0.287 0.000 2.433 308 I HA 0.824 4.994 4.170 0.000 0.000 0.292 308 I C 0.161 175.978 176.117 -0.501 0.000 1.001 308 I CA -0.262 60.831 61.300 -0.344 0.000 1.119 308 I CB 1.775 39.594 38.000 -0.301 0.000 1.289 308 I HN 0.778 nan 8.210 nan 0.000 0.438 309 A N 5.453 127.956 122.820 -0.528 0.000 2.449 309 A HA 0.791 5.111 4.320 0.000 0.000 0.302 309 A C -1.849 175.478 177.584 -0.428 0.000 1.048 309 A CA -0.539 51.196 52.037 -0.503 0.000 0.708 309 A CB 0.705 19.389 19.000 -0.527 0.000 1.274 309 A HN 0.609 nan 8.150 nan 0.000 0.410 310 W N 0.696 121.832 121.300 -0.272 0.000 2.516 310 W HA 0.664 5.324 4.660 0.000 0.000 0.343 310 W C -0.539 175.989 176.519 0.016 0.000 1.094 310 W CA 0.264 57.435 57.345 -0.290 0.000 1.250 310 W CB 1.384 30.211 29.460 -1.054 0.000 1.308 310 W HN 0.715 nan 8.180 nan 0.000 0.588 311 Y N -0.747 119.620 120.300 0.113 0.000 2.521 311 Y HA 0.267 4.817 4.550 -0.000 0.000 0.328 311 Y C -1.185 174.802 175.900 0.144 0.000 1.151 311 Y CA -2.264 55.911 58.100 0.125 0.000 1.054 311 Y CB 0.677 39.199 38.460 0.102 0.000 1.338 311 Y HN 0.342 nan 8.280 nan 0.000 0.453 312 D N 3.709 124.244 120.400 0.226 0.000 2.453 312 D HA 0.054 4.694 4.640 0.000 0.000 0.223 312 D C 0.731 177.134 176.300 0.171 0.000 1.183 312 D CA 0.080 54.169 54.000 0.149 0.000 0.933 312 D CB 0.298 41.252 40.800 0.258 0.000 1.038 312 D HN 0.832 nan 8.370 nan 0.000 0.513 313 N N 2.761 121.450 118.700 -0.018 0.000 2.334 313 N HA -0.219 4.521 4.740 0.000 0.000 0.187 313 N C 0.837 176.459 175.510 0.188 0.000 1.016 313 N CA 1.023 54.138 53.050 0.109 0.000 0.879 313 N CB 0.148 38.587 38.487 -0.080 0.000 0.965 313 N HN 0.539 nan 8.380 nan 0.000 0.438 314 E N -0.216 120.089 120.200 0.175 0.000 2.038 314 E HA -0.037 4.313 4.350 0.000 0.000 0.190 314 E C 1.715 178.482 176.600 0.278 0.000 0.967 314 E CA 0.224 56.749 56.400 0.209 0.000 0.816 314 E CB -0.233 29.571 29.700 0.173 0.000 0.784 314 E HN 0.382 nan 8.360 nan 0.000 0.456 315 W N 1.606 122.965 121.300 0.099 0.000 2.407 315 W HA -0.040 4.620 4.660 -0.000 0.000 0.305 315 W C 1.996 178.576 176.519 0.100 0.000 1.196 315 W CA 1.771 59.162 57.345 0.076 0.000 1.311 315 W CB -0.378 29.103 29.460 0.036 0.000 1.135 315 W HN 0.105 nan 8.180 nan 0.000 0.514 316 G N -0.116 108.880 108.800 0.326 0.000 2.446 316 G HA2 -0.407 3.553 3.960 0.000 0.000 0.217 316 G HA3 -0.407 3.553 3.960 0.000 0.000 0.217 316 G C 1.340 176.315 174.900 0.125 0.000 1.168 316 G CA 1.305 46.540 45.100 0.225 0.000 0.771 316 G HN 0.399 nan 8.290 nan 0.000 0.551 317 Y N 2.068 122.422 120.300 0.089 0.000 2.128 317 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 317 Y C 3.055 178.953 175.900 -0.003 0.000 1.154 317 Y CA 1.885 60.026 58.100 0.069 0.000 1.149 317 Y CB -0.266 38.264 38.460 0.117 0.000 0.976 317 Y HN 0.222 nan 8.280 nan 0.000 0.505 318 S N 0.158 115.842 115.700 -0.027 0.000 2.474 318 S HA -0.172 4.298 4.470 0.000 0.000 0.235 318 S C 1.779 176.181 174.600 -0.331 0.000 0.997 318 S CA 0.952 59.063 58.200 -0.149 0.000 0.949 318 S CB -0.192 62.927 63.200 -0.135 0.000 0.766 318 S HN 0.535 nan 8.310 nan 0.000 0.517 319 Q N 0.845 120.406 119.800 -0.399 0.000 2.096 319 Q HA 0.095 4.435 4.340 0.000 0.000 0.197 319 Q C 2.173 178.019 176.000 -0.257 0.000 0.964 319 Q CA 0.752 56.321 55.803 -0.391 0.000 0.838 319 Q CB -0.214 28.318 28.738 -0.343 0.000 0.906 319 Q HN 0.334 nan 8.270 nan 0.000 0.444 320 R N 0.237 120.602 120.500 -0.226 0.000 2.127 320 R HA -0.064 4.276 4.340 0.000 0.000 0.238 320 R C 2.268 178.435 176.300 -0.222 0.000 1.134 320 R CA 0.631 56.611 56.100 -0.200 0.000 0.975 320 R CB -0.997 29.182 30.300 -0.202 0.000 0.865 320 R HN 0.134 nan 8.270 nan 0.000 0.447 321 V N 0.365 120.119 119.914 -0.266 0.000 2.323 321 V HA -0.164 3.956 4.120 0.000 0.000 0.244 321 V C 2.518 178.641 176.094 0.048 0.000 1.041 321 V CA 1.297 63.525 62.300 -0.121 0.000 1.025 321 V CB -0.365 31.446 31.823 -0.020 0.000 0.656 321 V HN 0.004 nan 8.190 nan 0.000 0.451 322 V N 0.227 120.124 119.914 -0.029 0.000 2.332 322 V HA -0.274 3.846 4.120 0.000 0.000 0.248 322 V C 2.301 178.336 176.094 -0.098 0.000 1.055 322 V CA 2.185 64.414 62.300 -0.119 0.000 1.038 322 V CB -0.707 30.875 31.823 -0.402 0.000 0.651 322 V HN 0.575 nan 8.190 nan 0.000 0.450 323 D N -0.068 120.257 120.400 -0.124 0.000 2.087 323 D HA -0.189 4.451 4.640 0.000 0.000 0.192 323 D C 2.010 178.252 176.300 -0.097 0.000 0.993 323 D CA 1.451 55.388 54.000 -0.105 0.000 0.828 323 D CB -0.488 40.253 40.800 -0.098 0.000 0.968 323 D HN 0.332 nan 8.370 nan 0.000 0.448 324 L N 0.835 121.997 121.223 -0.102 0.000 2.129 324 L HA -0.158 4.182 4.340 0.000 0.000 0.212 324 L C 2.087 178.864 176.870 -0.155 0.000 1.087 324 L CA 1.788 56.546 54.840 -0.137 0.000 0.757 324 L CB -0.626 41.366 42.059 -0.112 0.000 0.896 324 L HN -0.007 nan 8.230 nan 0.000 0.434 325 A N -1.144 121.628 122.820 -0.080 0.000 1.930 325 A HA -0.177 4.143 4.320 0.000 0.000 0.217 325 A C 1.988 179.527 177.584 -0.075 0.000 1.175 325 A CA 1.597 53.599 52.037 -0.059 0.000 0.627 325 A CB -0.692 18.332 19.000 0.040 0.000 0.815 325 A HN 0.488 nan 8.150 nan 0.000 0.443 326 D N 0.205 120.560 120.400 -0.075 0.000 2.104 326 D HA -0.139 4.501 4.640 0.000 0.000 0.194 326 D C 1.847 178.107 176.300 -0.066 0.000 0.994 326 D CA 1.182 55.139 54.000 -0.073 0.000 0.830 326 D CB -0.346 40.410 40.800 -0.074 0.000 0.959 326 D HN 0.512 nan 8.370 nan 0.000 0.452 327 I N 0.352 120.865 120.570 -0.095 0.000 2.127 327 I HA -0.258 3.912 4.170 0.000 0.000 0.241 327 I C 2.478 178.548 176.117 -0.078 0.000 1.075 327 I CA 0.660 61.904 61.300 -0.094 0.000 1.334 327 I CB -0.244 37.661 38.000 -0.159 0.000 1.040 327 I HN -0.105 nan 8.210 nan 0.000 0.405 328 V N 1.164 120.959 119.914 -0.198 0.000 2.278 328 V HA -0.388 3.732 4.120 0.000 0.000 0.251 328 V C 2.706 178.935 176.094 0.224 0.000 1.062 328 V CA 2.259 64.520 62.300 -0.066 0.000 1.038 328 V CB -1.060 30.715 31.823 -0.080 0.000 0.646 328 V HN 0.557 nan 8.190 nan 0.000 0.447 329 A N 0.042 122.904 122.820 0.070 0.000 1.940 329 A HA -0.288 4.032 4.320 0.000 0.000 0.219 329 A C 2.035 179.667 177.584 0.080 0.000 1.176 329 A CA 2.274 54.321 52.037 0.017 0.000 0.631 329 A CB -0.826 18.114 19.000 -0.100 0.000 0.814 329 A HN 0.627 nan 8.150 nan 0.000 0.446 330 N N 0.079 118.817 118.700 0.065 0.000 2.309 330 N HA -0.093 4.647 4.740 0.000 0.000 0.182 330 N C 0.554 176.125 175.510 0.101 0.000 1.018 330 N CA 1.456 54.542 53.050 0.060 0.000 0.876 330 N CB -0.316 38.188 38.487 0.029 0.000 0.972 330 N HN 0.490 nan 8.380 nan 0.000 0.434 331 N N -0.820 117.986 118.700 0.177 0.000 2.238 331 N HA 0.074 4.814 4.740 0.000 0.000 0.222 331 N C -0.984 174.565 175.510 0.066 0.000 1.133 331 N CA -0.308 52.837 53.050 0.159 0.000 0.854 331 N CB 0.110 38.753 38.487 0.260 0.000 1.041 331 N HN 0.263 nan 8.380 nan 0.000 0.510 332 W N 1.849 123.053 121.300 -0.160 0.000 2.210 332 W HA 0.147 4.807 4.660 0.000 0.000 0.330 332 W C 0.112 176.342 176.519 -0.481 0.000 1.334 332 W CA 0.342 57.424 57.345 -0.437 0.000 1.227 332 W CB 0.522 29.885 29.460 -0.161 0.000 1.178 332 W HN -0.064 nan 8.180 nan 0.000 0.560 333 K N 0.000 119.854 120.400 -0.911 0.000 2.780 333 K HA 0.000 4.320 4.320 0.000 0.000 0.191 333 K CA 0.000 56.053 56.287 -0.391 0.000 0.838 333 K CB 0.000 32.311 32.500 -0.314 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543