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_D 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 0.000 176.513 176.600 -0.145 0.000 0.988 0 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 0 K CB 0.000 32.453 32.500 -0.079 0.000 1.064 1 L N 2.303 123.427 121.223 -0.165 0.000 3.762 1 L HA 0.146 4.486 4.340 -0.000 0.000 0.223 1 L C -1.024 175.719 176.870 -0.211 0.000 1.010 1 L CA -0.404 54.285 54.840 -0.252 0.000 1.379 1 L CB 0.438 42.304 42.059 -0.322 0.000 1.804 1 L HN 0.248 nan 8.230 nan 0.000 0.720 2 K N 2.734 123.026 120.400 -0.180 0.000 2.405 2 K HA 0.161 4.481 4.320 -0.000 0.000 0.273 2 K C -0.357 176.137 176.600 -0.176 0.000 1.116 2 K CA 0.205 56.405 56.287 -0.145 0.000 1.155 2 K CB 0.405 32.837 32.500 -0.113 0.000 0.858 2 K HN 0.238 nan 8.250 nan 0.000 0.477 3 V N 2.106 121.935 119.914 -0.142 0.000 2.547 3 V HA 0.565 4.685 4.120 -0.000 0.000 0.299 3 V C -0.137 175.848 176.094 -0.182 0.000 1.040 3 V CA -0.954 61.254 62.300 -0.153 0.000 0.913 3 V CB 1.701 33.496 31.823 -0.046 0.000 0.992 3 V HN 0.814 nan 8.190 nan 0.000 0.449 4 A N 5.242 127.875 122.820 -0.312 0.000 2.335 4 A HA 0.798 5.118 4.320 -0.000 0.000 0.304 4 A C -0.703 176.705 177.584 -0.295 0.000 1.118 4 A CA -0.504 51.306 52.037 -0.378 0.000 0.757 4 A CB 0.592 19.053 19.000 -0.898 0.000 1.188 4 A HN 0.774 nan 8.150 nan 0.000 0.460 5 I N 2.588 123.076 120.570 -0.137 0.000 2.322 5 I HA 0.125 4.295 4.170 -0.000 0.000 0.292 5 I C 0.138 176.251 176.117 -0.006 0.000 1.060 5 I CA -0.299 60.945 61.300 -0.092 0.000 1.309 5 I CB 0.817 38.834 38.000 0.029 0.000 1.415 5 I HN 0.661 nan 8.210 nan 0.000 0.492 6 N N 5.232 123.931 118.700 -0.003 0.000 2.426 6 N HA 0.533 5.273 4.740 -0.000 0.000 0.257 6 N C -0.153 175.464 175.510 0.178 0.000 1.002 6 N CA 0.147 53.292 53.050 0.158 0.000 0.942 6 N CB 1.102 39.705 38.487 0.194 0.000 1.112 6 N HN 0.818 nan 8.380 nan 0.000 0.499 7 G N 3.211 112.142 108.800 0.219 0.000 2.860 7 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.547 7 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.547 7 G C -0.522 174.547 174.900 0.280 0.000 1.103 7 G CA -0.772 44.457 45.100 0.216 0.000 1.126 7 G HN 0.508 nan 8.290 nan 0.000 0.490 8 F N 3.293 123.296 119.950 0.088 0.000 2.859 8 F HA 0.438 4.965 4.527 -0.000 0.000 0.315 8 F C 1.355 177.199 175.800 0.075 0.000 1.207 8 F CA -0.306 57.742 58.000 0.081 0.000 1.370 8 F CB -0.336 38.717 39.000 0.088 0.000 1.314 8 F HN 0.580 nan 8.300 nan 0.000 0.555 9 G N 0.869 109.732 108.800 0.104 0.000 2.546 9 G HA2 0.089 4.049 3.960 -0.000 0.000 0.239 9 G HA3 0.089 4.049 3.960 -0.000 0.000 0.239 9 G C 1.251 176.126 174.900 -0.041 0.000 1.476 9 G CA -0.340 44.770 45.100 0.017 0.000 1.064 9 G HN 0.113 nan 8.290 nan 0.000 0.561 10 R N -0.763 119.737 120.500 -0.000 0.000 2.082 10 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 10 R C 2.512 178.836 176.300 0.041 0.000 1.136 10 R CA 0.887 56.993 56.100 0.011 0.000 0.935 10 R CB -1.156 29.171 30.300 0.045 0.000 0.842 10 R HN 0.420 nan 8.270 nan 0.000 0.430 11 I N 0.330 120.945 120.570 0.076 0.000 2.127 11 I HA -0.166 4.004 4.170 -0.000 0.000 0.241 11 I C 2.478 178.684 176.117 0.148 0.000 1.075 11 I CA 1.748 63.126 61.300 0.130 0.000 1.334 11 I CB -1.914 36.169 38.000 0.137 0.000 1.040 11 I HN 0.259 nan 8.210 nan 0.000 0.405 12 G N 1.097 109.974 108.800 0.128 0.000 2.574 12 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 12 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 12 G C 1.880 176.945 174.900 0.275 0.000 1.173 12 G CA 0.820 46.058 45.100 0.230 0.000 0.772 12 G HN 0.358 nan 8.290 nan 0.000 0.585 13 R N -0.087 120.381 120.500 -0.054 0.000 2.115 13 R HA 0.039 4.379 4.340 -0.000 0.000 0.226 13 R C 2.353 178.617 176.300 -0.059 0.000 1.100 13 R CA 0.774 56.725 56.100 -0.248 0.000 0.980 13 R CB -0.307 29.647 30.300 -0.576 0.000 0.875 13 R HN 0.331 nan 8.270 nan 0.000 0.445 14 N N 0.484 119.200 118.700 0.027 0.000 2.216 14 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 14 N C 1.585 177.089 175.510 -0.011 0.000 1.017 14 N CA 0.913 54.004 53.050 0.069 0.000 0.861 14 N CB -0.105 38.470 38.487 0.147 0.000 0.986 14 N HN 0.087 nan 8.380 nan 0.000 0.428 15 F N 2.187 122.092 119.950 -0.074 0.000 2.069 15 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 15 F C 2.303 178.047 175.800 -0.092 0.000 1.113 15 F CA 1.037 58.978 58.000 -0.098 0.000 1.214 15 F CB -0.636 38.352 39.000 -0.019 0.000 0.978 15 F HN -0.072 nan 8.300 nan 0.000 0.474 16 L N 0.704 121.952 121.223 0.042 0.000 2.261 16 L HA -0.111 4.229 4.340 -0.000 0.000 0.216 16 L C 1.007 177.788 176.870 -0.147 0.000 1.114 16 L CA 1.009 55.822 54.840 -0.044 0.000 0.777 16 L CB -0.345 41.842 42.059 0.213 0.000 0.910 16 L HN 0.021 nan 8.230 nan 0.000 0.440 17 R N -0.607 119.760 120.500 -0.221 0.000 3.710 17 R HA 0.054 4.394 4.340 -0.000 0.000 0.201 17 R C 0.334 176.586 176.300 -0.081 0.000 1.641 17 R CA 0.526 56.484 56.100 -0.237 0.000 1.390 17 R CB -0.462 29.678 30.300 -0.267 0.000 1.341 17 R HN 0.432 nan 8.270 nan 0.000 0.728 18 H N -0.582 118.423 119.070 -0.109 0.000 4.580 18 H HA -0.210 4.346 4.556 -0.000 0.000 0.103 18 H C 1.326 176.681 175.328 0.044 0.000 0.617 18 H CA 1.639 57.706 56.048 0.031 0.000 1.189 18 H CB -1.186 28.703 29.762 0.213 0.000 0.548 18 H HN 0.578 nan 8.280 nan 0.000 0.662 19 G N 0.937 109.774 108.800 0.061 0.000 2.551 19 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.216 19 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.216 19 G C 0.509 175.380 174.900 -0.049 0.000 1.137 19 G CA 0.205 45.329 45.100 0.041 0.000 0.798 19 G HN 0.229 nan 8.290 nan 0.000 0.536 20 R N 0.724 121.168 120.500 -0.094 0.000 2.484 20 R HA 0.165 4.505 4.340 -0.000 0.000 0.293 20 R C 0.930 177.171 176.300 -0.099 0.000 1.023 20 R CA -0.219 55.821 56.100 -0.100 0.000 1.037 20 R CB 0.832 31.055 30.300 -0.127 0.000 0.951 20 R HN 0.007 nan 8.270 nan 0.000 0.418 21 K N 0.921 121.276 120.400 -0.075 0.000 2.280 21 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 21 K C 0.177 176.735 176.600 -0.069 0.000 1.047 21 K CA 1.241 57.488 56.287 -0.068 0.000 0.942 21 K CB 0.130 32.602 32.500 -0.048 0.000 0.739 21 K HN 0.481 nan 8.250 nan 0.000 0.457 22 D N -0.762 119.596 120.400 -0.071 0.000 3.443 22 D HA 0.000 4.640 4.640 -0.000 0.000 0.243 22 D C -1.362 174.897 176.300 -0.068 0.000 1.446 22 D CA -0.050 53.911 54.000 -0.065 0.000 0.880 22 D CB -0.192 40.578 40.800 -0.051 0.000 1.470 22 D HN -0.104 nan 8.370 nan 0.000 0.658 23 S N 1.213 116.864 115.700 -0.081 0.000 2.564 23 S HA 0.384 4.854 4.470 -0.000 0.000 0.278 23 S C -1.272 173.281 174.600 -0.078 0.000 1.333 23 S CA -0.767 57.382 58.200 -0.085 0.000 1.048 23 S CB 1.121 64.257 63.200 -0.107 0.000 0.900 23 S HN 0.263 nan 8.310 nan 0.000 0.505 24 P HA 0.193 nan 4.420 nan 0.000 0.253 24 P C -0.526 176.716 177.300 -0.097 0.000 1.260 24 P CA 0.206 63.259 63.100 -0.079 0.000 0.800 24 P CB -0.005 31.653 31.700 -0.070 0.000 1.162 25 L N 0.572 121.740 121.223 -0.091 0.000 2.307 25 L HA 0.454 4.794 4.340 -0.000 0.000 0.284 25 L C -0.103 176.721 176.870 -0.078 0.000 1.023 25 L CA -0.537 54.250 54.840 -0.088 0.000 0.810 25 L CB 1.402 43.418 42.059 -0.072 0.000 1.231 25 L HN -0.242 nan 8.230 nan 0.000 0.423 26 D N 3.760 124.114 120.400 -0.077 0.000 2.440 26 D HA 0.360 5.000 4.640 -0.000 0.000 0.252 26 D C -0.463 175.809 176.300 -0.046 0.000 1.180 26 D CA -0.323 53.643 54.000 -0.058 0.000 0.894 26 D CB 0.935 41.698 40.800 -0.061 0.000 1.111 26 D HN 0.263 nan 8.370 nan 0.000 0.544 27 I N 5.375 125.933 120.570 -0.019 0.000 2.505 27 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 27 I C 1.544 177.654 176.117 -0.011 0.000 1.104 27 I CA -0.005 61.294 61.300 -0.002 0.000 1.387 27 I CB 0.798 38.823 38.000 0.042 0.000 1.404 27 I HN 0.563 nan 8.210 nan 0.000 0.528 28 I N 3.353 123.906 120.570 -0.029 0.000 4.139 28 I HA 0.600 4.770 4.170 -0.000 0.000 0.335 28 I C 0.530 176.649 176.117 0.005 0.000 1.327 28 I CA -0.053 61.239 61.300 -0.012 0.000 1.112 28 I CB 0.538 38.530 38.000 -0.014 0.000 1.058 28 I HN 0.504 nan 8.210 nan 0.000 0.396 29 A N 1.623 124.438 122.820 -0.009 0.000 2.566 29 A HA 0.729 5.049 4.320 -0.000 0.000 0.297 29 A C -1.240 176.338 177.584 -0.010 0.000 1.059 29 A CA -0.462 51.591 52.037 0.027 0.000 0.691 29 A CB 1.503 20.592 19.000 0.147 0.000 1.282 29 A HN 0.126 nan 8.150 nan 0.000 0.401 30 I N 1.561 122.102 120.570 -0.049 0.000 2.530 30 I HA 0.469 4.639 4.170 -0.000 0.000 0.297 30 I C -0.355 175.757 176.117 -0.008 0.000 1.011 30 I CA -0.594 60.610 61.300 -0.160 0.000 1.107 30 I CB 1.865 39.566 38.000 -0.500 0.000 1.285 30 I HN 0.814 nan 8.210 nan 0.000 0.436 31 N N 3.346 122.086 118.700 0.065 0.000 2.609 31 N HA 0.353 5.093 4.740 -0.000 0.000 0.268 31 N C -1.512 174.087 175.510 0.148 0.000 1.106 31 N CA -0.286 52.849 53.050 0.141 0.000 0.823 31 N CB 1.135 39.783 38.487 0.269 0.000 1.263 31 N HN 0.627 nan 8.380 nan 0.000 0.533 32 D N 0.022 120.497 120.400 0.125 0.000 2.477 32 D HA 0.386 5.026 4.640 -0.000 0.000 0.234 32 D C 0.062 176.438 176.300 0.126 0.000 1.048 32 D CA -0.566 53.532 54.000 0.164 0.000 0.959 32 D CB 1.603 42.543 40.800 0.234 0.000 1.408 32 D HN 0.384 nan 8.370 nan 0.000 0.496 33 T N -0.853 113.774 114.554 0.120 0.000 3.406 33 T HA 0.568 4.918 4.350 -0.000 0.000 0.244 33 T C 0.554 175.304 174.700 0.084 0.000 0.949 33 T CA -0.410 61.744 62.100 0.089 0.000 0.926 33 T CB -0.386 68.529 68.868 0.078 0.000 1.089 33 T HN 0.334 nan 8.240 nan 0.000 0.604 37 V N 0.640 120.600 119.914 0.077 0.000 2.307 37 V HA -0.099 4.021 4.120 -0.000 0.000 0.245 37 V C 2.877 179.039 176.094 0.114 0.000 1.045 37 V CA 2.343 64.694 62.300 0.085 0.000 1.024 37 V CB -0.583 31.278 31.823 0.063 0.000 0.651 37 V HN 0.750 nan 8.190 nan 0.000 0.449 38 K N 0.030 120.490 120.400 0.101 0.000 2.001 38 K HA -0.309 4.011 4.320 -0.000 0.000 0.214 38 K C 2.304 179.001 176.600 0.163 0.000 1.050 38 K CA 2.249 58.605 56.287 0.115 0.000 0.934 38 K CB -0.344 32.202 32.500 0.076 0.000 0.718 38 K HN 0.523 nan 8.250 nan 0.000 0.443 39 Q N 0.382 120.270 119.800 0.146 0.000 2.297 39 Q HA -0.169 4.171 4.340 -0.000 0.000 0.208 39 Q C 1.740 177.887 176.000 0.246 0.000 0.981 39 Q CA 1.321 57.234 55.803 0.183 0.000 0.876 39 Q CB -0.007 28.814 28.738 0.137 0.000 0.921 39 Q HN 0.343 nan 8.270 nan 0.000 0.446 40 A N 0.150 123.123 122.820 0.256 0.000 1.854 40 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 40 A C 2.175 179.978 177.584 0.365 0.000 1.192 40 A CA 1.450 53.712 52.037 0.375 0.000 0.611 40 A CB -0.941 18.230 19.000 0.286 0.000 0.832 40 A HN 0.459 nan 8.150 nan 0.000 0.442 41 S N -1.128 114.729 115.700 0.262 0.000 2.356 41 S HA -0.254 4.216 4.470 -0.000 0.000 0.223 41 S C 2.010 176.737 174.600 0.211 0.000 1.032 41 S CA 1.935 60.267 58.200 0.221 0.000 1.005 41 S CB -0.606 62.695 63.200 0.168 0.000 0.867 41 S HN 0.761 nan 8.310 nan 0.000 0.449 42 H N 1.179 120.349 119.070 0.166 0.000 2.251 42 H HA -0.000 4.556 4.556 -0.000 0.000 0.294 42 H C 2.022 177.473 175.328 0.205 0.000 1.078 42 H CA 2.386 58.559 56.048 0.209 0.000 1.246 42 H CB -0.706 29.171 29.762 0.191 0.000 1.358 42 H HN 0.361 nan 8.280 nan 0.000 0.488 43 L N -0.417 120.901 121.223 0.159 0.000 2.189 43 L HA -0.179 4.161 4.340 -0.000 0.000 0.214 43 L C 2.441 179.274 176.870 -0.061 0.000 1.097 43 L CA 0.934 55.797 54.840 0.038 0.000 0.764 43 L CB -0.335 41.760 42.059 0.061 0.000 0.900 43 L HN 0.355 nan 8.230 nan 0.000 0.436 44 L N -0.015 121.199 121.223 -0.015 0.000 2.095 44 L HA -0.163 4.177 4.340 -0.000 0.000 0.204 44 L C 2.472 179.335 176.870 -0.011 0.000 1.080 44 L CA 1.676 56.498 54.840 -0.030 0.000 0.759 44 L CB -0.376 41.786 42.059 0.172 0.000 0.914 44 L HN 0.019 nan 8.230 nan 0.000 0.439 45 K N -0.775 119.580 120.400 -0.076 0.000 2.097 45 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 45 K C -0.470 175.814 176.600 -0.527 0.000 1.050 45 K CA 1.241 57.347 56.287 -0.301 0.000 0.938 45 K CB -0.226 31.935 32.500 -0.564 0.000 0.718 45 K HN 0.337 nan 8.250 nan 0.000 0.442 46 Y N 0.561 120.785 120.300 -0.126 0.000 2.328 46 Y HA 0.376 4.926 4.550 -0.000 0.000 0.336 46 Y C -0.821 175.020 175.900 -0.099 0.000 0.960 46 Y CA -1.433 56.592 58.100 -0.125 0.000 1.134 46 Y CB 1.601 39.930 38.460 -0.218 0.000 1.166 46 Y HN -0.056 nan 8.280 nan 0.000 0.464 47 D N 1.532 121.979 120.400 0.080 0.000 2.542 47 D HA 0.188 4.828 4.640 -0.000 0.000 0.252 47 D C 0.122 176.445 176.300 0.038 0.000 1.222 47 D CA -0.067 53.953 54.000 0.033 0.000 0.895 47 D CB 1.890 42.685 40.800 -0.009 0.000 1.207 47 D HN 0.568 nan 8.370 nan 0.000 0.558 48 S N 1.581 117.305 115.700 0.040 0.000 2.402 48 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 48 S C 1.683 176.294 174.600 0.018 0.000 1.030 48 S CA 1.432 59.653 58.200 0.034 0.000 1.003 48 S CB 0.197 63.422 63.200 0.042 0.000 0.813 48 S HN 0.573 nan 8.310 nan 0.000 0.477 49 T N 1.176 115.737 114.554 0.012 0.000 3.031 49 T HA 0.288 4.638 4.350 -0.000 0.000 0.254 49 T C 1.639 176.320 174.700 -0.031 0.000 1.060 49 T CA 0.341 62.438 62.100 -0.005 0.000 1.135 49 T CB -0.021 68.852 68.868 0.008 0.000 0.896 49 T HN 0.202 nan 8.240 nan 0.000 0.472 50 L N 0.172 121.378 121.223 -0.029 0.000 2.298 50 L HA 0.368 4.708 4.340 -0.000 0.000 0.209 50 L C 1.383 178.216 176.870 -0.062 0.000 1.084 50 L CA 0.333 55.131 54.840 -0.070 0.000 0.816 50 L CB -0.195 41.837 42.059 -0.046 0.000 0.967 50 L HN 0.508 nan 8.230 nan 0.000 0.460 51 G N 0.188 108.979 108.800 -0.016 0.000 2.592 51 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.684 51 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.684 51 G C -0.517 174.405 174.900 0.037 0.000 1.291 51 G CA -0.839 44.266 45.100 0.007 0.000 0.891 51 G HN -0.013 nan 8.290 nan 0.000 0.544 52 I N 0.670 121.274 120.570 0.055 0.000 2.598 52 I HA 0.161 4.331 4.170 -0.000 0.000 0.284 52 I C 0.800 176.953 176.117 0.059 0.000 1.140 52 I CA -0.223 61.100 61.300 0.039 0.000 1.420 52 I CB 0.432 38.461 38.000 0.048 0.000 1.387 52 I HN 0.434 nan 8.210 nan 0.000 0.553 53 F N 7.386 127.241 119.950 -0.158 0.000 2.506 53 F HA 0.010 4.537 4.527 -0.000 0.000 0.369 53 F C 0.737 176.452 175.800 -0.142 0.000 1.114 53 F CA -0.959 56.958 58.000 -0.139 0.000 1.121 53 F CB -0.328 38.576 39.000 -0.160 0.000 1.104 53 F HN 0.406 nan 8.300 nan 0.000 0.564 54 D N 5.593 125.933 120.400 -0.100 0.000 2.385 54 D HA 0.416 5.056 4.640 -0.000 0.000 0.260 54 D C -0.136 175.849 176.300 -0.525 0.000 1.326 54 D CA 0.834 54.692 54.000 -0.237 0.000 1.023 54 D CB -0.022 40.738 40.800 -0.067 0.000 1.083 54 D HN 0.751 nan 8.370 nan 0.000 0.517 55 A N 3.421 125.884 122.820 -0.595 0.000 5.767 55 A HA 0.368 4.688 4.320 -0.000 0.000 0.190 55 A C -1.382 175.979 177.584 -0.371 0.000 0.899 55 A CA -0.633 51.050 52.037 -0.590 0.000 0.816 55 A CB 0.761 19.050 19.000 -1.185 0.000 2.140 55 A HN 0.333 nan 8.150 nan 0.000 1.042 56 D N 0.981 121.187 120.400 -0.322 0.000 2.330 56 D HA 0.437 5.077 4.640 -0.000 0.000 0.249 56 D C -1.391 174.829 176.300 -0.133 0.000 1.306 56 D CA 0.145 54.041 54.000 -0.173 0.000 0.956 56 D CB 1.588 42.329 40.800 -0.098 0.000 1.261 56 D HN 0.198 nan 8.370 nan 0.000 0.544 57 V N 3.811 123.652 119.914 -0.122 0.000 2.180 57 V HA 0.137 4.257 4.120 -0.000 0.000 0.265 57 V C 0.424 176.525 176.094 0.012 0.000 1.214 57 V CA -0.501 61.782 62.300 -0.029 0.000 1.130 57 V CB -0.110 31.720 31.823 0.013 0.000 1.266 57 V HN 0.273 nan 8.190 nan 0.000 0.473 58 K N 3.402 123.813 120.400 0.017 0.000 2.182 58 K HA 0.682 5.002 4.320 -0.000 0.000 0.262 58 K C -2.732 173.897 176.600 0.049 0.000 0.957 58 K CA -1.836 54.474 56.287 0.037 0.000 0.842 58 K CB 2.421 34.936 32.500 0.025 0.000 1.099 58 K HN 0.160 nan 8.250 nan 0.000 0.438 59 P HA -0.046 nan 4.420 nan 0.000 0.317 59 P C 0.520 177.846 177.300 0.043 0.000 1.316 59 P CA 0.039 63.175 63.100 0.059 0.000 0.744 59 P CB -0.234 31.506 31.700 0.068 0.000 1.521 60 G N -0.189 108.628 108.800 0.028 0.000 4.589 60 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.941 60 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.941 60 G C 0.606 175.523 174.900 0.029 0.000 1.399 60 G CA 0.150 45.266 45.100 0.025 0.000 0.956 60 G HN 0.609 nan 8.290 nan 0.000 0.648 61 E N -0.748 119.468 120.200 0.026 0.000 2.465 61 E HA 0.070 4.420 4.350 -0.000 0.000 0.191 61 E C 1.414 178.030 176.600 0.027 0.000 1.053 61 E CA 0.862 57.278 56.400 0.028 0.000 0.869 61 E CB 0.149 29.863 29.700 0.023 0.000 0.977 61 E HN 0.581 nan 8.360 nan 0.000 0.483 62 T N -2.408 112.161 114.554 0.026 0.000 3.399 62 T HA 0.629 4.979 4.350 -0.000 0.000 0.305 62 T C -0.067 174.648 174.700 0.024 0.000 0.983 62 T CA -0.182 61.932 62.100 0.024 0.000 0.967 62 T CB 0.812 69.691 68.868 0.019 0.000 1.186 62 T HN 0.105 nan 8.240 nan 0.000 0.504 63 A N 1.372 124.209 122.820 0.027 0.000 2.549 63 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 63 A C -1.577 176.026 177.584 0.032 0.000 1.034 63 A CA -1.142 50.910 52.037 0.025 0.000 0.655 63 A CB 0.510 19.524 19.000 0.023 0.000 1.299 63 A HN 0.930 nan 8.150 nan 0.000 0.427 64 I N -1.592 118.997 120.570 0.032 0.000 2.846 64 I HA 0.890 5.060 4.170 -0.000 0.000 0.307 64 I C -0.152 175.990 176.117 0.042 0.000 1.053 64 I CA -0.651 60.676 61.300 0.045 0.000 1.050 64 I CB 2.419 40.458 38.000 0.065 0.000 1.239 64 I HN 0.649 nan 8.210 nan 0.000 0.439 65 S N 3.860 119.586 115.700 0.043 0.000 2.516 65 S HA 0.477 4.947 4.470 -0.000 0.000 0.268 65 S C -0.663 173.960 174.600 0.037 0.000 1.251 65 S CA -0.495 57.726 58.200 0.036 0.000 1.153 65 S CB 0.291 63.506 63.200 0.025 0.000 1.009 65 S HN 0.481 nan 8.310 nan 0.000 0.479 66 V N 5.109 125.057 119.914 0.057 0.000 2.372 66 V HA 0.255 4.375 4.120 -0.000 0.000 0.261 66 V C 0.609 176.730 176.094 0.046 0.000 1.055 66 V CA -0.130 62.206 62.300 0.060 0.000 0.930 66 V CB 0.198 32.105 31.823 0.139 0.000 1.031 66 V HN 1.046 nan 8.190 nan 0.000 0.479 67 D N 4.436 124.825 120.400 -0.019 0.000 2.708 67 D HA -0.167 4.473 4.640 -0.000 0.000 0.236 67 D C 1.067 177.387 176.300 0.033 0.000 1.146 67 D CA 2.113 56.114 54.000 0.001 0.000 0.662 67 D CB -1.011 39.847 40.800 0.096 0.000 1.059 67 D HN 1.160 nan 8.370 nan 0.000 0.428 68 G N -0.584 108.228 108.800 0.019 0.000 3.597 68 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.202 68 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.202 68 G C 0.382 175.297 174.900 0.024 0.000 1.702 68 G CA 0.267 45.378 45.100 0.018 0.000 1.354 68 G HN 0.645 nan 8.290 nan 0.000 0.609 69 K N 1.208 121.629 120.400 0.035 0.000 2.457 69 K HA 0.314 4.634 4.320 -0.000 0.000 0.269 69 K C -0.358 176.263 176.600 0.034 0.000 0.969 69 K CA 0.482 56.789 56.287 0.033 0.000 0.921 69 K CB -0.027 32.500 32.500 0.045 0.000 0.940 69 K HN 0.361 nan 8.250 nan 0.000 0.517 70 I N 4.575 125.162 120.570 0.027 0.000 2.439 70 I HA 0.259 4.428 4.170 -0.000 0.000 0.285 70 I C -0.541 175.590 176.117 0.024 0.000 1.021 70 I CA -0.714 60.602 61.300 0.026 0.000 1.091 70 I CB 1.436 39.448 38.000 0.021 0.000 1.242 70 I HN 0.483 nan 8.210 nan 0.000 0.439 71 I N 5.913 126.497 120.570 0.024 0.000 2.354 71 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 71 I C 0.046 176.168 176.117 0.007 0.000 0.989 71 I CA -0.875 60.432 61.300 0.012 0.000 1.188 71 I CB 1.255 39.255 38.000 0.000 0.000 1.342 71 I HN 0.426 nan 8.210 nan 0.000 0.457 72 Q N 4.672 124.481 119.800 0.015 0.000 2.394 72 Q HA 0.318 4.658 4.340 -0.000 0.000 0.248 72 Q C -0.595 175.410 176.000 0.009 0.000 0.992 72 Q CA -0.126 55.691 55.803 0.024 0.000 0.888 72 Q CB 1.968 30.735 28.738 0.048 0.000 1.257 72 Q HN 0.416 nan 8.270 nan 0.000 0.462 73 V N 2.484 122.404 119.914 0.010 0.000 2.398 73 V HA 0.252 4.372 4.120 -0.000 0.000 0.282 73 V C -0.018 176.088 176.094 0.019 0.000 1.014 73 V CA -0.592 61.704 62.300 -0.006 0.000 0.838 73 V CB 1.575 33.389 31.823 -0.015 0.000 1.018 73 V HN 0.548 nan 8.190 nan 0.000 0.432 74 V N 3.766 123.701 119.914 0.034 0.000 3.369 74 V HA 0.803 4.923 4.120 -0.000 0.000 0.309 74 V C 0.227 176.338 176.094 0.028 0.000 1.069 74 V CA 0.090 62.404 62.300 0.023 0.000 1.042 74 V CB 2.369 34.194 31.823 0.004 0.000 1.192 74 V HN 0.870 nan 8.190 nan 0.000 0.447 75 S N 3.407 119.114 115.700 0.012 0.000 2.446 75 S HA 0.432 4.902 4.470 -0.000 0.000 0.230 75 S C -1.294 173.312 174.600 0.010 0.000 1.051 75 S CA -0.681 57.536 58.200 0.029 0.000 1.113 75 S CB -0.105 63.118 63.200 0.037 0.000 1.184 75 S HN 0.891 nan 8.310 nan 0.000 0.435 76 N N 2.663 121.370 118.700 0.012 0.000 2.369 76 N HA 0.278 5.018 4.740 -0.000 0.000 0.287 76 N C 0.690 176.222 175.510 0.037 0.000 1.067 76 N CA -0.657 52.390 53.050 -0.005 0.000 0.888 76 N CB 1.661 40.105 38.487 -0.072 0.000 1.616 76 N HN 0.745 nan 8.380 nan 0.000 0.482 77 R N 1.079 121.610 120.500 0.050 0.000 2.316 77 R HA 0.071 4.411 4.340 -0.000 0.000 0.202 77 R C 0.002 176.380 176.300 0.130 0.000 1.029 77 R CA 0.325 56.487 56.100 0.103 0.000 1.018 77 R CB -0.131 30.213 30.300 0.074 0.000 0.888 77 R HN 0.204 nan 8.270 nan 0.000 0.471 78 N N 0.979 119.691 118.700 0.021 0.000 2.407 78 N HA 0.225 4.965 4.740 -0.000 0.000 0.277 78 N C -2.249 173.134 175.510 -0.213 0.000 0.995 78 N CA -2.746 50.265 53.050 -0.065 0.000 0.903 78 N CB 2.265 40.708 38.487 -0.073 0.000 1.218 78 N HN -0.268 nan 8.380 nan 0.000 0.487 79 P HA -0.035 nan 4.420 nan 0.000 0.216 79 P C 1.076 178.105 177.300 -0.451 0.000 1.153 79 P CA 1.130 63.872 63.100 -0.596 0.000 0.848 79 P CB 0.360 31.361 31.700 -1.165 0.000 0.787 80 S N -0.202 115.289 115.700 -0.347 0.000 2.407 80 S HA -0.154 4.316 4.470 -0.000 0.000 0.235 80 S C 1.583 176.041 174.600 -0.236 0.000 1.036 80 S CA 1.187 59.244 58.200 -0.238 0.000 1.013 80 S CB -1.165 61.935 63.200 -0.166 0.000 0.820 80 S HN 0.184 nan 8.310 nan 0.000 0.476 81 L N 0.766 121.841 121.223 -0.247 0.000 2.591 81 L HA 0.221 4.561 4.340 -0.000 0.000 0.228 81 L C 0.162 176.831 176.870 -0.334 0.000 1.133 81 L CA -0.058 54.647 54.840 -0.226 0.000 0.880 81 L CB -0.534 41.427 42.059 -0.163 0.000 1.033 81 L HN 0.181 nan 8.230 nan 0.000 0.450 82 L N 2.942 123.841 121.223 -0.541 0.000 2.410 82 L HA 0.156 4.496 4.340 -0.000 0.000 0.273 82 L C -1.494 174.845 176.870 -0.886 0.000 1.152 82 L CA -1.496 52.774 54.840 -0.950 0.000 0.855 82 L CB 0.388 41.448 42.059 -1.665 0.000 1.129 82 L HN -0.140 nan 8.230 nan 0.000 0.463 83 P HA -0.059 nan 4.420 nan 0.000 0.231 83 P C 0.307 177.684 177.300 0.128 0.000 1.756 83 P CA 0.260 63.242 63.100 -0.198 0.000 0.990 83 P CB -0.230 31.414 31.700 -0.093 0.000 1.973 84 W N 0.919 122.232 121.300 0.023 0.000 2.444 84 W HA 0.014 4.674 4.660 -0.000 0.000 0.308 84 W C 2.278 178.811 176.519 0.024 0.000 1.183 84 W CA -0.043 57.320 57.345 0.029 0.000 1.340 84 W CB -0.374 29.114 29.460 0.048 0.000 1.138 84 W HN 0.080 nan 8.180 nan 0.000 0.510 85 K N 0.753 121.314 120.400 0.269 0.000 2.063 85 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 85 K C 1.506 178.178 176.600 0.121 0.000 1.048 85 K CA 1.776 58.158 56.287 0.158 0.000 0.928 85 K CB -0.252 32.312 32.500 0.107 0.000 0.713 85 K HN 0.007 nan 8.250 nan 0.000 0.442 86 E N 0.267 120.530 120.200 0.106 0.000 2.333 86 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 86 E C 1.254 177.908 176.600 0.090 0.000 1.007 86 E CA 0.679 57.125 56.400 0.076 0.000 0.845 86 E CB 0.156 29.885 29.700 0.048 0.000 0.766 86 E HN 0.141 nan 8.360 nan 0.000 0.507 87 L N -1.492 119.813 121.223 0.137 0.000 2.701 87 L HA 0.295 4.635 4.340 -0.000 0.000 0.238 87 L C 0.747 177.668 176.870 0.085 0.000 1.106 87 L CA 0.714 55.628 54.840 0.124 0.000 0.898 87 L CB -0.380 41.796 42.059 0.195 0.000 1.188 87 L HN 0.226 nan 8.230 nan 0.000 0.508 88 G N 2.403 111.261 108.800 0.096 0.000 2.422 88 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.290 88 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.290 88 G C -0.347 174.555 174.900 0.003 0.000 1.059 88 G CA -0.063 45.070 45.100 0.055 0.000 1.242 88 G HN 0.156 nan 8.290 nan 0.000 0.520 89 I N 0.785 121.351 120.570 -0.006 0.000 2.385 89 I HA 0.379 4.549 4.170 -0.000 0.000 0.294 89 I C 1.017 177.067 176.117 -0.111 0.000 0.988 89 I CA -0.686 60.526 61.300 -0.146 0.000 1.265 89 I CB 1.424 39.188 38.000 -0.393 0.000 1.388 89 I HN 0.266 nan 8.210 nan 0.000 0.480 90 D N 5.410 125.715 120.400 -0.158 0.000 2.369 90 D HA 0.160 4.800 4.640 -0.000 0.000 0.231 90 D C 0.397 176.686 176.300 -0.018 0.000 0.967 90 D CA 1.119 55.068 54.000 -0.086 0.000 0.905 90 D CB 0.578 41.109 40.800 -0.449 0.000 1.044 90 D HN 0.423 nan 8.370 nan 0.000 0.487 91 I N -0.572 119.910 120.570 -0.148 0.000 2.478 91 I HA 0.443 4.613 4.170 -0.000 0.000 0.287 91 I C -0.922 175.032 176.117 -0.272 0.000 1.042 91 I CA -1.057 60.166 61.300 -0.128 0.000 1.067 91 I CB 2.550 40.515 38.000 -0.059 0.000 1.233 91 I HN -0.407 nan 8.210 nan 0.000 0.431 92 V N 6.902 126.615 119.914 -0.335 0.000 2.328 92 V HA 0.307 4.427 4.120 -0.000 0.000 0.278 92 V C 0.213 176.081 176.094 -0.376 0.000 1.021 92 V CA -0.410 61.598 62.300 -0.488 0.000 0.838 92 V CB 1.355 32.740 31.823 -0.730 0.000 0.999 92 V HN 0.515 nan 8.190 nan 0.000 0.447 93 I N 4.687 125.039 120.570 -0.364 0.000 2.494 93 I HA 0.130 4.300 4.170 -0.000 0.000 0.289 93 I C 0.732 176.692 176.117 -0.260 0.000 1.106 93 I CA 0.217 61.295 61.300 -0.370 0.000 1.369 93 I CB 0.505 38.096 38.000 -0.682 0.000 1.410 93 I HN 0.571 nan 8.210 nan 0.000 0.523 94 E N 5.866 125.968 120.200 -0.163 0.000 1.856 94 E HA 0.325 4.675 4.350 -0.000 0.000 0.263 94 E C 0.493 177.116 176.600 0.039 0.000 1.137 94 E CA -0.268 56.119 56.400 -0.023 0.000 1.007 94 E CB -0.059 29.680 29.700 0.065 0.000 1.117 94 E HN 0.606 nan 8.360 nan 0.000 0.438 95 G N 2.575 111.395 108.800 0.033 0.000 4.649 95 G HA2 0.166 4.126 3.960 -0.000 0.000 0.312 95 G HA3 0.166 4.126 3.960 -0.000 0.000 0.312 95 G C 0.642 175.593 174.900 0.086 0.000 1.403 95 G CA 0.062 45.193 45.100 0.052 0.000 1.248 95 G HN 0.464 nan 8.290 nan 0.000 0.581 96 T N -3.769 110.841 114.554 0.093 0.000 2.955 96 T HA 0.365 4.715 4.350 -0.000 0.000 0.251 96 T C 1.918 176.612 174.700 -0.010 0.000 1.002 96 T CA 1.004 63.141 62.100 0.062 0.000 0.970 96 T CB 0.464 69.381 68.868 0.081 0.000 1.091 96 T HN 1.351 nan 8.240 nan 0.000 0.495 97 G N 0.634 109.428 108.800 -0.009 0.000 2.225 97 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 97 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 97 G C 0.862 175.703 174.900 -0.098 0.000 0.988 97 G CA 0.437 45.515 45.100 -0.037 0.000 0.625 97 G HN 0.565 nan 8.290 nan 0.000 0.527 98 V N 0.198 119.982 119.914 -0.216 0.000 2.326 98 V HA 0.287 4.407 4.120 -0.000 0.000 0.238 98 V C 1.402 177.284 176.094 -0.354 0.000 1.038 98 V CA 1.545 63.599 62.300 -0.410 0.000 1.032 98 V CB -0.479 30.854 31.823 -0.817 0.000 0.675 98 V HN 0.232 nan 8.190 nan 0.000 0.467 99 F N 1.919 121.908 119.950 0.064 0.000 2.652 99 F HA 0.283 4.810 4.527 -0.000 0.000 0.352 99 F C 0.920 176.763 175.800 0.073 0.000 1.259 99 F CA -0.438 57.605 58.000 0.072 0.000 1.249 99 F CB -0.466 38.602 39.000 0.112 0.000 1.628 99 F HN 0.023 nan 8.300 nan 0.000 0.654 100 V N -2.017 117.988 119.914 0.151 0.000 3.376 100 V HA 0.270 4.390 4.120 -0.000 0.000 0.313 100 V C -0.033 176.116 176.094 0.092 0.000 1.393 100 V CA -0.204 62.160 62.300 0.107 0.000 1.125 100 V CB -0.666 31.189 31.823 0.053 0.000 1.037 100 V HN 0.441 nan 8.190 nan 0.000 0.440 101 D N -0.998 119.469 120.400 0.112 0.000 2.552 101 D HA 0.343 4.983 4.640 -0.000 0.000 0.239 101 D C 0.840 177.194 176.300 0.091 0.000 1.139 101 D CA -0.864 53.185 54.000 0.082 0.000 0.914 101 D CB 1.731 42.570 40.800 0.064 0.000 1.461 101 D HN -0.110 nan 8.370 nan 0.000 0.462 102 R N 0.098 120.636 120.500 0.064 0.000 2.115 102 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 102 R C 1.597 177.930 176.300 0.055 0.000 1.133 102 R CA 2.264 58.398 56.100 0.056 0.000 0.935 102 R CB -0.343 29.980 30.300 0.037 0.000 0.853 102 R HN 0.534 nan 8.270 nan 0.000 0.433 103 E N -0.457 119.773 120.200 0.051 0.000 2.097 103 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 103 E C 1.958 178.587 176.600 0.049 0.000 1.000 103 E CA 1.551 57.976 56.400 0.042 0.000 0.804 103 E CB -0.488 29.238 29.700 0.043 0.000 0.740 103 E HN 0.535 nan 8.360 nan 0.000 0.454 104 G N 0.482 109.345 108.800 0.105 0.000 2.499 104 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.213 104 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.213 104 G C 1.694 176.632 174.900 0.064 0.000 1.230 104 G CA 0.811 46.012 45.100 0.168 0.000 0.813 104 G HN 0.391 nan 8.290 nan 0.000 0.542 105 A N 0.872 123.795 122.820 0.172 0.000 2.042 105 A HA 0.035 4.355 4.320 -0.000 0.000 0.222 105 A C 2.620 180.281 177.584 0.127 0.000 1.167 105 A CA 2.302 54.458 52.037 0.197 0.000 0.649 105 A CB -1.111 17.997 19.000 0.181 0.000 0.809 105 A HN 0.622 nan 8.150 nan 0.000 0.457 106 G N -0.084 108.752 108.800 0.060 0.000 2.446 106 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 106 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 106 G C 1.563 176.467 174.900 0.006 0.000 1.168 106 G CA 1.108 46.233 45.100 0.041 0.000 0.771 106 G HN 0.622 nan 8.290 nan 0.000 0.551 107 K N -0.306 120.032 120.400 -0.104 0.000 2.207 107 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 107 K C 2.159 178.681 176.600 -0.130 0.000 1.046 107 K CA 1.480 57.656 56.287 -0.185 0.000 0.929 107 K CB -0.310 31.965 32.500 -0.375 0.000 0.720 107 K HN 0.396 nan 8.250 nan 0.000 0.463 108 H N 0.428 119.511 119.070 0.022 0.000 2.299 108 H HA -0.022 4.534 4.556 -0.000 0.000 0.302 108 H C 2.228 177.710 175.328 0.256 0.000 1.078 108 H CA 1.317 57.502 56.048 0.229 0.000 1.323 108 H CB -0.127 29.750 29.762 0.193 0.000 1.381 108 H HN 0.164 nan 8.280 nan 0.000 0.498 109 I N 0.791 121.515 120.570 0.256 0.000 2.439 109 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 109 I C 1.886 178.083 176.117 0.133 0.000 1.139 109 I CA 0.746 62.150 61.300 0.174 0.000 1.438 109 I CB -0.130 37.937 38.000 0.111 0.000 1.085 109 I HN 0.205 nan 8.210 nan 0.000 0.427 110 E N 1.396 121.650 120.200 0.090 0.000 2.335 110 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 110 E C 0.601 177.222 176.600 0.035 0.000 1.150 110 E CA 0.213 56.638 56.400 0.041 0.000 1.001 110 E CB 0.138 29.838 29.700 -0.001 0.000 1.127 110 E HN 0.453 nan 8.360 nan 0.000 0.462 111 A N -0.952 121.926 122.820 0.096 0.000 2.504 111 A HA 0.422 4.742 4.320 -0.000 0.000 0.233 111 A C 0.693 178.381 177.584 0.174 0.000 1.079 111 A CA 0.246 52.322 52.037 0.066 0.000 1.080 111 A CB 0.447 19.415 19.000 -0.053 0.000 1.144 111 A HN 0.403 nan 8.150 nan 0.000 0.491 112 G N 0.064 109.007 108.800 0.238 0.000 2.340 112 G HA2 0.447 4.407 3.960 -0.000 0.000 0.106 112 G HA3 0.447 4.407 3.960 -0.000 0.000 0.106 112 G C 0.763 175.808 174.900 0.242 0.000 2.445 112 G CA 0.511 45.779 45.100 0.280 0.000 1.363 112 G HN 1.834 nan 8.290 nan 0.000 0.412 113 A N 0.959 123.933 122.820 0.256 0.000 2.624 113 A HA 0.392 4.712 4.320 -0.000 0.000 0.231 113 A C 1.090 178.745 177.584 0.119 0.000 1.034 113 A CA 1.712 53.779 52.037 0.051 0.000 0.754 113 A CB -0.007 18.905 19.000 -0.146 0.000 0.953 113 A HN 0.700 nan 8.150 nan 0.000 0.509 114 K N 0.457 120.942 120.400 0.142 0.000 2.358 114 K HA 0.206 4.526 4.320 -0.000 0.000 0.200 114 K C 0.176 176.874 176.600 0.164 0.000 1.030 114 K CA 0.432 56.824 56.287 0.174 0.000 1.097 114 K CB 0.457 33.118 32.500 0.269 0.000 0.862 114 K HN 0.603 nan 8.250 nan 0.000 0.534 115 K N 1.140 121.640 120.400 0.165 0.000 2.557 115 K HA 0.280 4.600 4.320 -0.000 0.000 0.257 115 K C -1.821 174.814 176.600 0.060 0.000 0.933 115 K CA -0.504 55.872 56.287 0.147 0.000 0.820 115 K CB 2.279 34.962 32.500 0.306 0.000 1.330 115 K HN -0.199 nan 8.250 nan 0.000 0.432 116 V N 4.849 124.789 119.914 0.043 0.000 2.604 116 V HA 0.533 4.653 4.120 -0.000 0.000 0.305 116 V C -0.343 175.748 176.094 -0.004 0.000 1.043 116 V CA -0.797 61.493 62.300 -0.017 0.000 0.888 116 V CB 1.777 33.611 31.823 0.018 0.000 0.995 116 V HN 0.645 nan 8.190 nan 0.000 0.429 117 I N 5.085 125.621 120.570 -0.057 0.000 2.460 117 I HA 0.391 4.561 4.170 -0.000 0.000 0.277 117 I C -0.185 175.908 176.117 -0.039 0.000 1.057 117 I CA -0.257 61.017 61.300 -0.044 0.000 1.179 117 I CB 0.996 38.943 38.000 -0.088 0.000 1.329 117 I HN 0.457 nan 8.210 nan 0.000 0.478 118 I N 4.961 125.542 120.570 0.017 0.000 2.662 118 I HA -0.058 4.112 4.170 -0.000 0.000 0.285 118 I C 1.372 177.529 176.117 0.066 0.000 1.161 118 I CA 0.359 61.687 61.300 0.047 0.000 1.415 118 I CB 0.751 38.795 38.000 0.073 0.000 1.385 118 I HN 0.605 nan 8.210 nan 0.000 0.552 119 T N 3.326 117.928 114.554 0.080 0.000 3.535 119 T HA 0.604 4.954 4.350 -0.000 0.000 0.238 119 T C 0.060 174.888 174.700 0.213 0.000 0.909 119 T CA -0.235 61.983 62.100 0.198 0.000 0.928 119 T CB -0.334 68.643 68.868 0.182 0.000 1.134 119 T HN 0.760 nan 8.240 nan 0.000 0.627 120 A N 0.649 123.563 122.820 0.157 0.000 2.490 120 A HA 0.717 5.037 4.320 -0.000 0.000 0.292 120 A C -2.976 174.650 177.584 0.070 0.000 1.047 120 A CA -1.495 50.590 52.037 0.079 0.000 0.632 120 A CB 0.069 19.080 19.000 0.018 0.000 1.323 120 A HN 0.209 nan 8.150 nan 0.000 0.448 121 P HA 0.113 nan 4.420 nan 0.000 0.304 121 P C -0.631 176.684 177.300 0.025 0.000 1.332 121 P CA 0.161 63.276 63.100 0.025 0.000 0.807 121 P CB 0.287 31.992 31.700 0.008 0.000 1.545 122 K N -0.019 120.393 120.400 0.021 0.000 2.207 122 K HA 0.459 4.779 4.320 -0.000 0.000 0.255 122 K C 0.788 177.393 176.600 0.009 0.000 0.941 122 K CA -0.131 56.165 56.287 0.015 0.000 0.825 122 K CB 1.180 33.693 32.500 0.022 0.000 1.119 122 K HN 0.741 nan 8.250 nan 0.000 0.430 123 G N 3.048 111.850 108.800 0.003 0.000 2.632 123 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.322 123 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.322 123 G C -0.601 174.295 174.900 -0.006 0.000 1.326 123 G CA 0.684 45.784 45.100 -0.001 0.000 0.986 123 G HN 0.792 nan 8.290 nan 0.000 0.541 124 D N 0.522 120.919 120.400 -0.004 0.000 2.346 124 D HA 0.423 5.063 4.640 -0.000 0.000 0.267 124 D C 0.014 176.310 176.300 -0.007 0.000 1.320 124 D CA 0.421 54.416 54.000 -0.009 0.000 0.951 124 D CB 0.868 41.666 40.800 -0.005 0.000 1.079 124 D HN 0.978 nan 8.370 nan 0.000 0.509 125 I N 1.333 121.892 120.570 -0.019 0.000 2.715 125 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 125 I C -2.873 173.209 176.117 -0.059 0.000 1.371 125 I CA -2.149 59.140 61.300 -0.017 0.000 1.056 125 I CB 2.132 40.132 38.000 -0.001 0.000 1.339 125 I HN -0.013 nan 8.210 nan 0.000 0.425 126 P HA 0.169 nan 4.420 nan 0.000 0.258 126 P C -1.079 176.018 177.300 -0.338 0.000 1.187 126 P CA 0.392 63.387 63.100 -0.176 0.000 0.767 126 P CB 0.140 31.861 31.700 0.035 0.000 0.770 127 T N 3.746 117.974 114.554 -0.543 0.000 2.823 127 T HA 0.536 4.886 4.350 -0.000 0.000 0.279 127 T C -0.800 173.445 174.700 -0.758 0.000 0.998 127 T CA -0.160 61.674 62.100 -0.444 0.000 0.994 127 T CB 0.512 69.251 68.868 -0.216 0.000 0.960 127 T HN 0.097 nan 8.240 nan 0.000 0.448 128 Y N 0.588 120.899 120.300 0.018 0.000 2.470 128 Y HA 0.546 5.096 4.550 -0.000 0.000 0.341 128 Y C -0.574 175.317 175.900 -0.015 0.000 1.021 128 Y CA -1.181 56.923 58.100 0.006 0.000 1.025 128 Y CB 1.734 40.195 38.460 0.001 0.000 1.266 128 Y HN 0.311 nan 8.280 nan 0.000 0.448 129 V N 4.085 124.089 119.914 0.149 0.000 2.376 129 V HA 0.297 4.417 4.120 -0.000 0.000 0.287 129 V C -0.351 175.775 176.094 0.053 0.000 1.015 129 V CA -1.074 61.264 62.300 0.063 0.000 0.834 129 V CB 1.499 33.340 31.823 0.029 0.000 1.001 129 V HN 0.605 nan 8.190 nan 0.000 0.428 130 V N 5.228 125.149 119.914 0.013 0.000 2.584 130 V HA 0.322 4.442 4.120 -0.000 0.000 0.303 130 V C 1.490 177.590 176.094 0.011 0.000 1.035 130 V CA 1.919 64.217 62.300 -0.002 0.000 1.172 130 V CB 0.267 32.068 31.823 -0.038 0.000 0.896 130 V HN 1.298 nan 8.190 nan 0.000 0.486 131 G N 3.512 112.324 108.800 0.020 0.000 2.176 131 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.232 131 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.232 131 G C 0.304 175.226 174.900 0.038 0.000 0.986 131 G CA 0.184 45.302 45.100 0.030 0.000 0.643 131 G HN 0.713 nan 8.290 nan 0.000 0.522 132 V N -0.090 119.849 119.914 0.041 0.000 3.159 132 V HA 0.279 4.399 4.120 -0.000 0.000 0.234 132 V C 1.157 177.288 176.094 0.062 0.000 1.313 132 V CA 1.670 63.996 62.300 0.043 0.000 1.271 132 V CB 0.506 32.345 31.823 0.026 0.000 1.053 132 V HN 0.835 nan 8.190 nan 0.000 0.476 133 N N -0.633 118.124 118.700 0.094 0.000 2.297 133 N HA 0.200 4.940 4.740 -0.000 0.000 0.244 133 N C 0.860 176.487 175.510 0.195 0.000 1.412 133 N CA 0.593 53.727 53.050 0.140 0.000 0.837 133 N CB 0.503 39.087 38.487 0.163 0.000 1.336 133 N HN 0.148 nan 8.380 nan 0.000 0.508 134 A N 0.545 123.423 122.820 0.096 0.000 2.066 134 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 134 A C 1.555 179.073 177.584 -0.110 0.000 1.157 134 A CA 1.372 53.396 52.037 -0.021 0.000 0.670 134 A CB -0.205 18.779 19.000 -0.028 0.000 0.804 134 A HN 0.318 nan 8.150 nan 0.000 0.453 135 D N 0.457 120.843 120.400 -0.024 0.000 2.178 135 D HA -0.020 4.620 4.640 -0.000 0.000 0.202 135 D C 2.005 178.286 176.300 -0.031 0.000 0.974 135 D CA 1.300 55.290 54.000 -0.017 0.000 0.841 135 D CB -0.388 40.416 40.800 0.007 0.000 0.953 135 D HN 0.420 nan 8.370 nan 0.000 0.478 136 A N 0.244 123.066 122.820 0.003 0.000 2.259 136 A HA -0.170 4.150 4.320 -0.000 0.000 0.212 136 A C 0.624 178.185 177.584 -0.039 0.000 1.178 136 A CA 0.083 52.152 52.037 0.054 0.000 0.734 136 A CB -1.060 18.071 19.000 0.217 0.000 0.774 136 A HN 0.293 nan 8.150 nan 0.000 0.481 137 Y N 2.465 122.487 120.300 -0.463 0.000 2.605 137 Y HA 0.322 4.872 4.550 -0.000 0.000 0.336 137 Y C 0.463 176.250 175.900 -0.188 0.000 1.111 137 Y CA -0.527 57.224 58.100 -0.581 0.000 1.422 137 Y CB 0.106 38.118 38.460 -0.746 0.000 1.193 137 Y HN 0.209 nan 8.280 nan 0.000 0.526 138 S N 3.828 119.133 115.700 -0.658 0.000 2.475 138 S HA 0.147 4.617 4.470 -0.000 0.000 0.298 138 S C 0.546 174.641 174.600 -0.841 0.000 1.119 138 S CA -0.746 57.114 58.200 -0.567 0.000 1.085 138 S CB 1.085 64.136 63.200 -0.248 0.000 1.028 138 S HN 0.891 nan 8.310 nan 0.000 0.489 139 H N 1.384 120.028 119.070 -0.709 0.000 2.541 139 H HA -0.099 4.457 4.556 -0.000 0.000 0.289 139 H C 1.524 176.633 175.328 -0.366 0.000 1.054 139 H CA 1.776 57.493 56.048 -0.551 0.000 1.250 139 H CB -0.119 29.409 29.762 -0.389 0.000 1.369 139 H HN 0.832 nan 8.280 nan 0.000 0.578 140 D N 0.421 120.615 120.400 -0.344 0.000 2.178 140 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 140 D C -0.178 175.991 176.300 -0.218 0.000 0.980 140 D CA 0.476 54.320 54.000 -0.259 0.000 0.842 140 D CB 0.073 40.779 40.800 -0.157 0.000 0.948 140 D HN 0.468 nan 8.370 nan 0.000 0.472 141 E N 1.692 121.789 120.200 -0.171 0.000 2.328 141 E HA 0.015 4.365 4.350 -0.000 0.000 0.265 141 E C -1.475 175.124 176.600 -0.002 0.000 1.057 141 E CA -1.154 55.248 56.400 0.004 0.000 0.916 141 E CB 1.184 31.021 29.700 0.228 0.000 0.993 141 E HN 0.379 nan 8.360 nan 0.000 0.446 142 P HA 0.077 nan 4.420 nan 0.000 0.228 142 P C 0.366 177.700 177.300 0.055 0.000 1.166 142 P CA 0.593 63.684 63.100 -0.015 0.000 0.812 142 P CB 0.919 32.605 31.700 -0.023 0.000 0.857 143 I N 1.401 122.017 120.570 0.076 0.000 2.647 143 I HA 0.424 4.594 4.170 -0.000 0.000 0.295 143 I C 0.295 176.480 176.117 0.114 0.000 1.078 143 I CA -1.537 59.815 61.300 0.087 0.000 1.048 143 I CB 2.210 40.252 38.000 0.070 0.000 1.239 143 I HN -0.066 nan 8.210 nan 0.000 0.421 144 I N 0.883 121.519 120.570 0.110 0.000 3.006 144 I HA 0.692 4.862 4.170 -0.000 0.000 0.306 144 I C -0.830 175.330 176.117 0.072 0.000 1.250 144 I CA -0.614 60.761 61.300 0.125 0.000 0.996 144 I CB 2.436 40.590 38.000 0.258 0.000 1.261 144 I HN 0.483 nan 8.210 nan 0.000 0.442 145 S N 2.031 117.757 115.700 0.043 0.000 2.501 145 S HA 0.415 4.885 4.470 -0.000 0.000 0.301 145 S C -0.065 174.566 174.600 0.051 0.000 1.096 145 S CA -0.535 57.690 58.200 0.041 0.000 1.063 145 S CB 1.418 64.629 63.200 0.020 0.000 1.042 145 S HN 0.802 nan 8.310 nan 0.000 0.494 146 N N 2.819 121.564 118.700 0.075 0.000 2.276 146 N HA 0.422 5.162 4.740 -0.000 0.000 0.212 146 N C 0.492 176.087 175.510 0.142 0.000 1.127 146 N CA 0.716 53.798 53.050 0.052 0.000 0.834 146 N CB -0.180 38.266 38.487 -0.070 0.000 1.014 146 N HN 1.015 nan 8.380 nan 0.000 0.491 147 A N -0.606 122.300 122.820 0.143 0.000 6.088 147 A HA -0.152 4.168 4.320 -0.000 0.000 0.261 147 A C 0.189 177.917 177.584 0.241 0.000 2.138 147 A CA 0.596 52.720 52.037 0.144 0.000 0.708 147 A CB -2.093 16.968 19.000 0.102 0.000 1.068 147 A HN 0.905 nan 8.150 nan 0.000 0.364 148 S N -1.524 114.272 115.700 0.160 0.000 2.607 148 S HA 0.518 4.988 4.470 -0.000 0.000 0.303 148 S C 1.345 176.006 174.600 0.102 0.000 1.086 148 S CA 0.241 58.458 58.200 0.028 0.000 0.995 148 S CB 1.021 64.208 63.200 -0.021 0.000 1.084 148 S HN 2.409 nan 8.310 nan 0.000 0.507 149 C N 0.490 119.725 119.300 -0.108 0.000 2.398 149 C HA -0.066 4.394 4.460 -0.000 0.000 0.279 149 C C 2.336 177.461 174.990 0.225 0.000 1.250 149 C CA 1.350 60.489 59.018 0.202 0.000 1.786 149 C CB -2.367 25.489 27.740 0.194 0.000 2.018 149 C HN 0.911 nan 8.230 nan 0.000 0.494 150 T N 1.091 115.737 114.554 0.153 0.000 2.851 150 T HA -0.067 4.283 4.350 -0.000 0.000 0.262 150 T C 1.910 176.528 174.700 -0.136 0.000 1.043 150 T CA 2.059 64.146 62.100 -0.021 0.000 1.140 150 T CB -0.578 68.360 68.868 0.116 0.000 0.872 150 T HN 0.685 nan 8.240 nan 0.000 0.446 151 T N 2.487 117.015 114.554 -0.044 0.000 2.788 151 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 151 T C 1.793 176.440 174.700 -0.087 0.000 1.044 151 T CA 1.164 63.224 62.100 -0.066 0.000 1.139 151 T CB -0.429 68.431 68.868 -0.013 0.000 0.867 151 T HN 0.330 nan 8.240 nan 0.000 0.454 152 N N -0.222 118.468 118.700 -0.018 0.000 2.512 152 N HA 0.019 4.759 4.740 -0.000 0.000 0.183 152 N C 1.683 177.129 175.510 -0.108 0.000 1.073 152 N CA 0.308 53.351 53.050 -0.012 0.000 0.911 152 N CB -0.174 38.379 38.487 0.111 0.000 0.964 152 N HN 0.433 nan 8.380 nan 0.000 0.447 153 C N -1.168 117.970 119.300 -0.270 0.000 2.609 153 C HA 0.327 4.787 4.460 -0.000 0.000 0.305 153 C C 2.117 176.847 174.990 -0.435 0.000 1.319 153 C CA -0.293 58.504 59.018 -0.368 0.000 1.793 153 C CB -0.862 26.324 27.740 -0.923 0.000 2.260 153 C HN 0.360 nan 8.230 nan 0.000 0.535 154 L N 1.882 122.811 121.223 -0.490 0.000 2.095 154 L HA 0.258 4.598 4.340 -0.000 0.000 0.204 154 L C 2.713 179.163 176.870 -0.701 0.000 1.080 154 L CA 2.228 56.645 54.840 -0.704 0.000 0.759 154 L CB -0.766 41.070 42.059 -0.371 0.000 0.914 154 L HN 0.354 nan 8.230 nan 0.000 0.439 155 A N -0.023 122.573 122.820 -0.373 0.000 1.883 155 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 155 A C -0.086 177.368 177.584 -0.217 0.000 1.186 155 A CA 1.832 53.725 52.037 -0.239 0.000 0.624 155 A CB -1.963 16.964 19.000 -0.123 0.000 0.822 155 A HN 0.354 nan 8.150 nan 0.000 0.444 156 P HA -0.199 nan 4.420 nan 0.000 0.210 156 P C 1.447 178.744 177.300 -0.005 0.000 1.185 156 P CA 1.711 64.775 63.100 -0.060 0.000 0.924 156 P CB -0.334 31.368 31.700 0.003 0.000 0.786 157 F N -1.954 117.992 119.950 -0.006 0.000 2.604 157 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 157 F C 1.558 177.455 175.800 0.160 0.000 1.131 157 F CA 0.421 58.456 58.000 0.059 0.000 1.457 157 F CB -1.779 37.068 39.000 -0.256 0.000 1.095 157 F HN -0.267 nan 8.300 nan 0.000 0.574 158 V N 1.324 121.126 119.914 -0.187 0.000 2.719 158 V HA -0.191 3.929 4.120 -0.000 0.000 0.252 158 V C 2.669 178.803 176.094 0.067 0.000 1.065 158 V CA 1.890 64.166 62.300 -0.039 0.000 1.086 158 V CB -0.476 31.231 31.823 -0.193 0.000 0.700 158 V HN 0.510 nan 8.190 nan 0.000 0.467 159 K N 0.321 120.750 120.400 0.048 0.000 2.001 159 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 159 K C 2.037 178.710 176.600 0.121 0.000 1.048 159 K CA 1.866 58.193 56.287 0.067 0.000 0.932 159 K CB -0.309 32.219 32.500 0.048 0.000 0.715 159 K HN 0.270 nan 8.250 nan 0.000 0.437 160 V N 2.206 122.236 119.914 0.192 0.000 2.453 160 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 160 V C 2.437 178.654 176.094 0.206 0.000 1.068 160 V CA 1.696 64.127 62.300 0.218 0.000 1.070 160 V CB -0.475 31.575 31.823 0.378 0.000 0.664 160 V HN 0.328 nan 8.190 nan 0.000 0.461 161 L N -0.305 121.092 121.223 0.290 0.000 2.044 161 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 161 L C 2.395 179.407 176.870 0.237 0.000 1.075 161 L CA 1.986 57.013 54.840 0.312 0.000 0.747 161 L CB -0.572 41.676 42.059 0.316 0.000 0.903 161 L HN 0.345 nan 8.230 nan 0.000 0.435 162 D N -0.363 120.127 120.400 0.150 0.000 2.117 162 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 162 D C 2.226 178.552 176.300 0.043 0.000 0.982 162 D CA 1.178 55.234 54.000 0.093 0.000 0.828 162 D CB 0.120 40.959 40.800 0.065 0.000 0.967 162 D HN 0.254 nan 8.370 nan 0.000 0.464 163 Q N -0.630 119.187 119.800 0.028 0.000 2.364 163 Q HA -0.054 4.286 4.340 -0.000 0.000 0.207 163 Q C 1.491 177.429 176.000 -0.102 0.000 0.970 163 Q CA 0.837 56.628 55.803 -0.020 0.000 0.888 163 Q CB 0.220 28.956 28.738 -0.004 0.000 0.951 163 Q HN 0.270 nan 8.270 nan 0.000 0.469 164 K N -1.550 118.750 120.400 -0.167 0.000 2.425 164 K HA 0.155 4.475 4.320 -0.000 0.000 0.201 164 K C 0.292 176.343 176.600 -0.915 0.000 1.128 164 K CA 0.187 56.161 56.287 -0.521 0.000 1.000 164 K CB 0.868 32.984 32.500 -0.639 0.000 0.961 164 K HN 0.053 nan 8.250 nan 0.000 0.555 165 F N 0.024 119.957 119.950 -0.029 0.000 2.975 165 F HA 0.235 4.762 4.527 -0.000 0.000 0.366 165 F C 0.456 176.253 175.800 -0.005 0.000 1.071 165 F CA -0.282 57.705 58.000 -0.023 0.000 1.102 165 F CB 1.311 40.288 39.000 -0.038 0.000 1.176 165 F HN -0.039 nan 8.300 nan 0.000 0.545 166 G N 3.079 111.953 108.800 0.124 0.000 2.675 166 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.196 166 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.196 166 G C -0.328 174.631 174.900 0.098 0.000 0.679 166 G CA -0.560 44.591 45.100 0.085 0.000 0.886 166 G HN 0.309 nan 8.290 nan 0.000 0.320 167 I N 3.261 123.882 120.570 0.086 0.000 2.505 167 I HA 0.082 4.252 4.170 -0.000 0.000 0.287 167 I C 1.935 178.082 176.117 0.050 0.000 1.104 167 I CA -0.419 60.924 61.300 0.072 0.000 1.387 167 I CB 0.485 38.525 38.000 0.067 0.000 1.404 167 I HN 0.483 nan 8.210 nan 0.000 0.528 168 I N 6.106 126.703 120.570 0.045 0.000 2.162 168 I HA -0.121 4.049 4.170 -0.000 0.000 0.238 168 I C 1.015 177.148 176.117 0.026 0.000 1.076 168 I CA 1.284 62.604 61.300 0.033 0.000 1.353 168 I CB -0.091 37.928 38.000 0.031 0.000 1.063 168 I HN 0.633 nan 8.210 nan 0.000 0.408 169 K N 0.137 120.553 120.400 0.026 0.000 2.548 169 K HA 0.700 5.020 4.320 -0.000 0.000 0.282 169 K C -0.931 175.683 176.600 0.024 0.000 1.006 169 K CA -0.910 55.390 56.287 0.021 0.000 0.892 169 K CB 2.261 34.771 32.500 0.016 0.000 1.499 169 K HN 0.040 nan 8.250 nan 0.000 0.433 170 G N 0.026 108.838 108.800 0.020 0.000 2.742 170 G HA2 0.488 4.448 3.960 -0.000 0.000 0.296 170 G HA3 0.488 4.448 3.960 -0.000 0.000 0.296 170 G C -1.760 173.150 174.900 0.017 0.000 1.436 170 G CA -0.444 44.669 45.100 0.023 0.000 0.928 170 G HN 0.520 nan 8.290 nan 0.000 0.520 171 T N 0.907 115.472 114.554 0.019 0.000 2.908 171 T HA 0.744 5.094 4.350 -0.000 0.000 0.290 171 T C -0.684 174.027 174.700 0.018 0.000 1.034 171 T CA -0.627 61.481 62.100 0.014 0.000 1.010 171 T CB 1.443 70.317 68.868 0.011 0.000 1.068 171 T HN 0.737 nan 8.240 nan 0.000 0.481 172 M N 3.147 122.755 119.600 0.013 0.000 2.371 172 M HA 0.475 4.955 4.480 -0.000 0.000 0.287 172 M C -1.845 174.465 176.300 0.015 0.000 1.149 172 M CA -0.247 55.063 55.300 0.018 0.000 0.929 172 M CB 1.837 34.445 32.600 0.014 0.000 1.683 172 M HN 0.659 nan 8.290 nan 0.000 0.470 173 T N 2.489 117.053 114.554 0.017 0.000 2.881 173 T HA 0.481 4.831 4.350 -0.000 0.000 0.290 173 T C -0.909 173.807 174.700 0.027 0.000 1.000 173 T CA -0.339 61.771 62.100 0.017 0.000 0.978 173 T CB 1.655 70.527 68.868 0.007 0.000 0.997 173 T HN 0.679 nan 8.240 nan 0.000 0.443 174 T N 2.279 116.863 114.554 0.050 0.000 2.791 174 T HA 0.395 4.745 4.350 -0.000 0.000 0.288 174 T C -0.195 174.554 174.700 0.082 0.000 0.999 174 T CA -0.410 61.744 62.100 0.089 0.000 0.952 174 T CB 0.354 69.327 68.868 0.175 0.000 0.938 174 T HN 0.491 nan 8.240 nan 0.000 0.444 175 T N 6.344 120.914 114.554 0.026 0.000 2.863 175 T HA 0.190 4.540 4.350 -0.000 0.000 0.299 175 T C -0.351 174.359 174.700 0.016 0.000 0.973 175 T CA -0.225 61.882 62.100 0.010 0.000 0.994 175 T CB -0.512 68.328 68.868 -0.046 0.000 0.961 175 T HN 0.526 nan 8.240 nan 0.000 0.552 176 H N 1.909 120.959 119.070 -0.033 0.000 2.457 176 H HA 0.399 4.955 4.556 -0.000 0.000 0.335 176 H C 0.008 175.294 175.328 -0.071 0.000 1.115 176 H CA -0.526 55.488 56.048 -0.057 0.000 1.219 176 H CB 1.396 31.149 29.762 -0.015 0.000 1.471 176 H HN 0.401 nan 8.280 nan 0.000 0.491 177 S N 3.874 119.577 115.700 0.004 0.000 2.568 177 S HA 0.026 4.496 4.470 -0.000 0.000 0.282 177 S C -0.259 174.393 174.600 0.088 0.000 1.338 177 S CA -0.362 57.785 58.200 -0.089 0.000 1.045 177 S CB -0.096 62.959 63.200 -0.243 0.000 0.873 177 S HN 0.468 nan 8.310 nan 0.000 0.516 178 Y N 0.794 121.162 120.300 0.113 0.000 2.394 178 Y HA 0.520 5.070 4.550 -0.000 0.000 0.351 178 Y C 0.712 176.653 175.900 0.067 0.000 1.272 178 Y CA -0.905 57.236 58.100 0.067 0.000 1.508 178 Y CB -0.532 37.945 38.460 0.029 0.000 1.369 178 Y HN 0.625 nan 8.280 nan 0.000 0.639 179 T N -3.618 111.127 114.554 0.319 0.000 2.843 179 T HA 0.464 4.814 4.350 -0.000 0.000 0.302 179 T C 0.952 175.736 174.700 0.140 0.000 1.232 179 T CA -0.587 61.638 62.100 0.208 0.000 1.009 179 T CB 1.164 70.090 68.868 0.096 0.000 1.254 179 T HN 1.011 nan 8.240 nan 0.000 0.504 180 G N 0.460 109.323 108.800 0.106 0.000 2.717 180 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.224 180 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.224 180 G C 1.042 175.974 174.900 0.053 0.000 1.088 180 G CA 1.529 46.669 45.100 0.066 0.000 0.734 180 G HN 0.890 nan 8.290 nan 0.000 0.616 181 D N 0.064 120.497 120.400 0.055 0.000 2.178 181 D HA -0.021 4.619 4.640 -0.000 0.000 0.201 181 D C 1.594 177.949 176.300 0.092 0.000 0.980 181 D CA 0.448 54.495 54.000 0.079 0.000 0.842 181 D CB -0.030 40.806 40.800 0.060 0.000 0.948 181 D HN 0.445 nan 8.370 nan 0.000 0.472 182 Q N 0.313 120.130 119.800 0.028 0.000 2.306 182 Q HA 0.281 4.621 4.340 -0.000 0.000 0.241 182 Q C -0.086 175.896 176.000 -0.029 0.000 0.948 182 Q CA -0.545 55.239 55.803 -0.031 0.000 0.886 182 Q CB 1.051 29.761 28.738 -0.046 0.000 1.227 182 Q HN -0.026 nan 8.270 nan 0.000 0.457 183 R N 1.440 121.917 120.500 -0.039 0.000 2.441 183 R HA 0.081 4.421 4.340 -0.000 0.000 0.284 183 R C 0.702 176.950 176.300 -0.088 0.000 1.070 183 R CA -0.383 55.698 56.100 -0.031 0.000 1.047 183 R CB 0.357 30.654 30.300 -0.004 0.000 1.016 183 R HN 0.611 nan 8.270 nan 0.000 0.477 184 L N 2.049 123.221 121.223 -0.084 0.000 2.056 184 L HA 0.077 4.417 4.340 -0.000 0.000 0.207 184 L C 0.321 177.138 176.870 -0.088 0.000 1.078 184 L CA 1.855 56.627 54.840 -0.113 0.000 0.749 184 L CB 0.055 42.065 42.059 -0.082 0.000 0.901 184 L HN 0.437 nan 8.230 nan 0.000 0.433 185 L N -0.833 120.357 121.223 -0.055 0.000 2.371 185 L HA 0.324 4.664 4.340 -0.000 0.000 0.262 185 L C -0.789 176.063 176.870 -0.030 0.000 1.006 185 L CA -1.288 53.528 54.840 -0.040 0.000 0.818 185 L CB 1.534 43.575 42.059 -0.029 0.000 1.354 185 L HN -0.241 nan 8.230 nan 0.000 0.415 186 D N 2.431 122.816 120.400 -0.025 0.000 2.661 186 D HA 0.289 4.929 4.640 -0.000 0.000 0.244 186 D C -0.188 176.108 176.300 -0.006 0.000 1.196 186 D CA 0.868 54.858 54.000 -0.017 0.000 0.881 186 D CB 0.511 41.303 40.800 -0.013 0.000 1.141 186 D HN 0.620 nan 8.370 nan 0.000 0.530 187 A N 2.150 124.973 122.820 0.005 0.000 2.587 187 A HA 0.592 4.912 4.320 -0.000 0.000 0.293 187 A C 0.377 177.986 177.584 0.042 0.000 1.087 187 A CA -0.760 51.287 52.037 0.017 0.000 0.692 187 A CB 1.306 20.315 19.000 0.014 0.000 1.291 187 A HN 0.343 nan 8.150 nan 0.000 0.407 191 R N 0.760 121.275 120.500 0.024 0.000 2.091 191 R HA -0.099 4.241 4.340 -0.000 0.000 0.238 191 R C 0.257 176.697 176.300 0.233 0.000 1.136 191 R CA 1.159 57.312 56.100 0.088 0.000 0.959 191 R CB -0.375 29.908 30.300 -0.029 0.000 0.856 191 R HN 0.426 nan 8.270 nan 0.000 0.437 192 D N 1.119 121.831 120.400 0.520 0.000 2.380 192 D HA 0.082 4.722 4.640 -0.000 0.000 0.230 192 D C 1.218 177.517 176.300 -0.001 0.000 1.154 192 D CA -0.132 53.952 54.000 0.139 0.000 0.859 192 D CB 0.794 41.596 40.800 0.003 0.000 1.045 192 D HN -0.036 nan 8.370 nan 0.000 0.495 193 L N 3.371 124.601 121.223 0.013 0.000 2.351 193 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 193 L C 2.253 179.089 176.870 -0.057 0.000 1.127 193 L CA 0.823 55.656 54.840 -0.011 0.000 0.786 193 L CB -0.123 41.936 42.059 0.000 0.000 0.914 193 L HN 0.312 nan 8.230 nan 0.000 0.443 194 R N -0.394 120.053 120.500 -0.088 0.000 2.156 194 R HA 0.048 4.388 4.340 -0.000 0.000 0.207 194 R C 1.970 178.174 176.300 -0.160 0.000 1.040 194 R CA 0.282 56.325 56.100 -0.094 0.000 1.013 194 R CB -0.104 30.154 30.300 -0.069 0.000 0.931 194 R HN 0.336 nan 8.270 nan 0.000 0.465 195 R N 0.719 121.038 120.500 -0.302 0.000 2.323 195 R HA 0.117 4.457 4.340 -0.000 0.000 0.198 195 R C 1.660 177.698 176.300 -0.437 0.000 0.988 195 R CA 0.579 56.406 56.100 -0.454 0.000 1.041 195 R CB 0.132 29.949 30.300 -0.805 0.000 0.926 195 R HN 0.121 nan 8.270 nan 0.000 0.476 196 A N 0.988 123.644 122.820 -0.275 0.000 2.072 196 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 196 A C 0.649 178.196 177.584 -0.062 0.000 1.156 196 A CA 0.261 52.244 52.037 -0.090 0.000 0.701 196 A CB 0.150 19.148 19.000 -0.004 0.000 0.816 196 A HN 0.003 nan 8.150 nan 0.000 0.458 197 R N 0.182 120.636 120.500 -0.076 0.000 2.594 197 R HA 0.411 4.751 4.340 -0.000 0.000 0.272 197 R C 0.334 176.598 176.300 -0.061 0.000 1.074 197 R CA 0.017 56.084 56.100 -0.054 0.000 1.105 197 R CB -0.562 29.711 30.300 -0.045 0.000 1.008 197 R HN 0.214 nan 8.270 nan 0.000 0.472 198 A N 2.271 125.060 122.820 -0.052 0.000 2.515 198 A HA 0.174 4.493 4.320 -0.000 0.000 0.276 198 A C 1.575 179.107 177.584 -0.086 0.000 1.104 198 A CA 0.678 52.674 52.037 -0.068 0.000 0.822 198 A CB -0.507 18.463 19.000 -0.049 0.000 1.016 198 A HN 0.824 nan 8.150 nan 0.000 0.530 199 A N 3.535 126.266 122.820 -0.149 0.000 1.884 199 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 199 A C 2.290 179.785 177.584 -0.148 0.000 1.197 199 A CA 2.352 54.268 52.037 -0.202 0.000 0.637 199 A CB -0.789 17.931 19.000 -0.466 0.000 0.827 199 A HN 1.819 nan 8.150 nan 0.000 0.450 200 A N -1.405 121.283 122.820 -0.220 0.000 2.235 200 A HA 0.385 4.705 4.320 -0.000 0.000 0.208 200 A C 1.715 179.322 177.584 0.039 0.000 1.172 200 A CA 0.875 52.900 52.037 -0.020 0.000 0.786 200 A CB -0.363 18.607 19.000 -0.051 0.000 0.804 200 A HN 0.483 nan 8.150 nan 0.000 0.479 201 L N -1.746 119.481 121.223 0.007 0.000 2.638 201 L HA 0.244 4.584 4.340 -0.000 0.000 0.232 201 L C -0.106 176.778 176.870 0.024 0.000 1.099 201 L CA -0.088 54.761 54.840 0.015 0.000 0.883 201 L CB -0.045 42.012 42.059 -0.003 0.000 1.136 201 L HN 0.232 nan 8.230 nan 0.000 0.492 202 N N -0.458 118.259 118.700 0.029 0.000 2.469 202 N HA 0.506 5.246 4.740 -0.000 0.000 0.286 202 N C -0.921 174.617 175.510 0.047 0.000 1.275 202 N CA -0.583 52.484 53.050 0.029 0.000 0.790 202 N CB 2.201 40.693 38.487 0.009 0.000 1.446 202 N HN -0.094 nan 8.380 nan 0.000 0.501 203 I N 1.541 122.132 120.570 0.034 0.000 2.306 203 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 203 I C -0.860 175.271 176.117 0.024 0.000 1.036 203 I CA -0.664 60.658 61.300 0.037 0.000 1.221 203 I CB 0.647 38.663 38.000 0.027 0.000 1.385 203 I HN 0.121 nan 8.210 nan 0.000 0.472 204 V N 8.755 128.685 119.914 0.027 0.000 2.318 204 V HA 0.270 4.390 4.120 -0.000 0.000 0.271 204 V C -2.255 173.838 176.094 -0.001 0.000 1.030 204 V CA -1.945 60.358 62.300 0.005 0.000 0.844 204 V CB 0.910 32.729 31.823 -0.006 0.000 1.015 204 V HN 0.534 nan 8.190 nan 0.000 0.460 205 P HA 0.227 nan 4.420 nan 0.000 0.271 205 P C -0.217 177.071 177.300 -0.020 0.000 1.226 205 P CA 0.466 63.561 63.100 -0.008 0.000 0.765 205 P CB 0.597 32.293 31.700 -0.007 0.000 0.835 206 T N 1.664 116.206 114.554 -0.021 0.000 2.952 206 T HA 0.461 4.811 4.350 -0.000 0.000 0.305 206 T C -0.243 174.442 174.700 -0.024 0.000 1.064 206 T CA -0.521 61.559 62.100 -0.032 0.000 1.008 206 T CB 0.524 69.362 68.868 -0.050 0.000 1.078 206 T HN 0.283 nan 8.240 nan 0.000 0.459 207 S N 3.098 118.785 115.700 -0.021 0.000 2.600 207 S HA 0.697 5.167 4.470 -0.000 0.000 0.265 207 S C 0.227 174.815 174.600 -0.020 0.000 1.325 207 S CA -0.503 57.688 58.200 -0.015 0.000 1.002 207 S CB 1.400 64.594 63.200 -0.010 0.000 0.921 207 S HN 0.895 nan 8.310 nan 0.000 0.554 208 T N -1.086 113.458 114.554 -0.015 0.000 2.821 208 T HA 0.597 4.947 4.350 -0.000 0.000 0.306 208 T C 0.902 175.595 174.700 -0.013 0.000 1.313 208 T CA -0.082 62.008 62.100 -0.018 0.000 1.012 208 T CB 1.021 69.879 68.868 -0.016 0.000 1.298 208 T HN 0.740 nan 8.240 nan 0.000 0.502 209 G N 1.026 109.818 108.800 -0.014 0.000 2.437 209 G HA2 0.335 4.295 3.960 -0.000 0.000 0.212 209 G HA3 0.335 4.295 3.960 -0.000 0.000 0.212 209 G C 1.796 176.686 174.900 -0.016 0.000 1.174 209 G CA 0.978 46.070 45.100 -0.013 0.000 0.811 209 G HN 1.311 nan 8.290 nan 0.000 0.537 210 A N 1.357 124.168 122.820 -0.015 0.000 1.698 210 A HA -0.320 4.000 4.320 -0.000 0.000 0.304 210 A C 2.724 180.287 177.584 -0.034 0.000 3.354 210 A CA 3.798 55.823 52.037 -0.020 0.000 0.884 210 A CB -1.470 17.524 19.000 -0.010 0.000 0.798 210 A HN 1.396 nan 8.150 nan 0.000 0.543 211 A N -1.475 121.328 122.820 -0.029 0.000 1.851 211 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 211 A C 2.089 179.655 177.584 -0.031 0.000 1.195 211 A CA 2.249 54.267 52.037 -0.032 0.000 0.622 211 A CB -0.568 18.421 19.000 -0.019 0.000 0.831 211 A HN 0.666 nan 8.150 nan 0.000 0.444 212 K N -0.369 120.017 120.400 -0.022 0.000 2.147 212 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 212 K C 2.239 178.824 176.600 -0.025 0.000 1.049 212 K CA 0.912 57.187 56.287 -0.020 0.000 0.936 212 K CB -0.323 32.168 32.500 -0.015 0.000 0.722 212 K HN 0.464 nan 8.250 nan 0.000 0.446 213 A N 1.146 123.949 122.820 -0.028 0.000 1.908 213 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 213 A C 2.328 179.889 177.584 -0.038 0.000 1.181 213 A CA 1.534 53.552 52.037 -0.030 0.000 0.627 213 A CB -0.799 18.186 19.000 -0.025 0.000 0.818 213 A HN 0.080 nan 8.150 nan 0.000 0.445 214 V N -0.073 119.813 119.914 -0.048 0.000 2.370 214 V HA -0.349 3.771 4.120 -0.000 0.000 0.252 214 V C 3.019 179.089 176.094 -0.040 0.000 1.068 214 V CA 2.039 64.305 62.300 -0.057 0.000 1.061 214 V CB -1.291 30.485 31.823 -0.078 0.000 0.656 214 V HN 0.661 nan 8.190 nan 0.000 0.455 215 A N -0.328 122.473 122.820 -0.032 0.000 1.908 215 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 215 A C 2.205 179.774 177.584 -0.024 0.000 1.181 215 A CA 2.047 54.070 52.037 -0.023 0.000 0.627 215 A CB -0.526 18.462 19.000 -0.019 0.000 0.818 215 A HN 0.530 nan 8.150 nan 0.000 0.445 216 L N -0.149 121.054 121.223 -0.033 0.000 2.046 216 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 216 L C 2.482 179.326 176.870 -0.043 0.000 1.077 216 L CA 1.639 56.452 54.840 -0.045 0.000 0.747 216 L CB -0.534 41.488 42.059 -0.061 0.000 0.896 216 L HN 0.465 nan 8.230 nan 0.000 0.432 217 V N -3.675 116.218 119.914 -0.034 0.000 3.406 217 V HA 0.067 4.187 4.120 -0.000 0.000 0.263 217 V C 1.011 177.108 176.094 0.005 0.000 1.172 217 V CA 0.415 62.709 62.300 -0.010 0.000 1.140 217 V CB -0.171 31.650 31.823 -0.004 0.000 0.784 217 V HN 0.265 nan 8.190 nan 0.000 0.467 218 L N 0.530 121.749 121.223 -0.006 0.000 2.502 218 L HA 0.397 4.737 4.340 -0.000 0.000 0.249 218 L C -1.865 175.004 176.870 -0.002 0.000 1.446 218 L CA -1.373 53.467 54.840 0.000 0.000 0.887 218 L CB 1.722 43.777 42.059 -0.007 0.000 1.126 218 L HN 0.026 nan 8.230 nan 0.000 0.509 219 P HA -0.252 nan 4.420 nan 0.000 0.222 219 P C 1.134 178.435 177.300 0.002 0.000 1.154 219 P CA 1.386 64.486 63.100 0.000 0.000 0.874 219 P CB 0.158 31.861 31.700 0.005 0.000 0.787 220 N N -1.380 117.323 118.700 0.005 0.000 2.626 220 N HA -0.067 4.673 4.740 -0.000 0.000 0.193 220 N C 0.803 176.317 175.510 0.007 0.000 1.213 220 N CA 0.638 53.692 53.050 0.008 0.000 0.914 220 N CB -0.478 38.015 38.487 0.011 0.000 0.994 220 N HN 0.025 nan 8.380 nan 0.000 0.447 221 L N -0.685 120.539 121.223 0.002 0.000 2.858 221 L HA 0.245 4.585 4.340 -0.000 0.000 0.251 221 L C 0.616 177.485 176.870 -0.002 0.000 1.149 221 L CA 0.075 54.915 54.840 0.001 0.000 0.955 221 L CB -0.707 41.349 42.059 -0.006 0.000 1.289 221 L HN 0.085 nan 8.230 nan 0.000 0.542 222 K N 0.882 121.280 120.400 -0.003 0.000 2.550 222 K HA 0.113 4.433 4.320 -0.000 0.000 0.280 222 K C 1.127 177.726 176.600 -0.002 0.000 0.987 222 K CA 1.092 57.376 56.287 -0.005 0.000 1.048 222 K CB 0.272 32.769 32.500 -0.004 0.000 0.879 222 K HN 0.327 nan 8.250 nan 0.000 0.491 223 G N 3.110 111.908 108.800 -0.003 0.000 2.225 223 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.267 223 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.267 223 G C 0.360 175.261 174.900 0.002 0.000 1.024 223 G CA 1.022 46.122 45.100 -0.000 0.000 0.784 223 G HN 0.777 nan 8.290 nan 0.000 0.507 224 K N -1.564 118.837 120.400 0.002 0.000 2.493 224 K HA 0.360 4.680 4.320 -0.000 0.000 0.201 224 K C 1.097 177.700 176.600 0.005 0.000 1.355 224 K CA -0.037 56.253 56.287 0.006 0.000 0.953 224 K CB 0.539 33.044 32.500 0.009 0.000 1.316 224 K HN 0.343 nan 8.250 nan 0.000 0.522 225 L N 1.066 122.289 121.223 -0.000 0.000 2.358 225 L HA 0.417 4.757 4.340 -0.000 0.000 0.268 225 L C -0.265 176.602 176.870 -0.004 0.000 1.032 225 L CA -0.846 53.992 54.840 -0.002 0.000 0.805 225 L CB 1.059 43.111 42.059 -0.011 0.000 1.253 225 L HN 0.095 nan 8.230 nan 0.000 0.452 226 N N -0.851 117.847 118.700 -0.003 0.000 3.395 226 N HA 0.699 5.439 4.740 -0.000 0.000 0.293 226 N C -1.256 174.254 175.510 -0.001 0.000 1.489 226 N CA 0.408 53.456 53.050 -0.003 0.000 0.871 226 N CB 1.754 40.240 38.487 -0.001 0.000 1.649 226 N HN 0.911 nan 8.380 nan 0.000 0.501 227 G N -0.364 108.436 108.800 -0.000 0.000 2.333 227 G HA2 0.348 4.308 3.960 -0.000 0.000 0.330 227 G HA3 0.348 4.308 3.960 -0.000 0.000 0.330 227 G C -1.385 173.517 174.900 0.003 0.000 1.465 227 G CA -0.312 44.790 45.100 0.003 0.000 0.996 227 G HN 0.896 nan 8.290 nan 0.000 0.655 228 I N -1.051 119.522 120.570 0.005 0.000 3.474 228 I HA 0.994 5.164 4.170 -0.000 0.000 0.294 228 I C 0.308 176.432 176.117 0.012 0.000 1.185 228 I CA -1.148 60.154 61.300 0.004 0.000 1.003 228 I CB 1.248 39.249 38.000 0.002 0.000 1.327 228 I HN 1.794 nan 8.210 nan 0.000 0.541 229 A N 2.305 125.130 122.820 0.009 0.000 2.413 229 A HA 0.788 5.108 4.320 -0.000 0.000 0.307 229 A C -1.101 176.495 177.584 0.020 0.000 1.087 229 A CA -0.668 51.383 52.037 0.022 0.000 0.750 229 A CB 1.456 20.458 19.000 0.003 0.000 1.296 229 A HN 0.727 nan 8.150 nan 0.000 0.423 230 L N 3.115 124.362 121.223 0.040 0.000 2.366 230 L HA 0.351 4.691 4.340 -0.000 0.000 0.266 230 L C -0.244 176.661 176.870 0.058 0.000 1.010 230 L CA -0.811 54.050 54.840 0.036 0.000 0.879 230 L CB 1.043 43.119 42.059 0.028 0.000 1.228 230 L HN 0.677 nan 8.230 nan 0.000 0.439 231 R N 2.507 123.038 120.500 0.052 0.000 2.489 231 R HA 0.362 4.702 4.340 -0.000 0.000 0.287 231 R C -0.259 176.096 176.300 0.092 0.000 1.053 231 R CA -0.087 56.062 56.100 0.083 0.000 1.036 231 R CB 1.164 31.505 30.300 0.069 0.000 0.966 231 R HN 0.427 nan 8.270 nan 0.000 0.432 232 V N 0.404 120.378 119.914 0.100 0.000 3.040 232 V HA 0.465 4.585 4.120 -0.000 0.000 0.312 232 V C -2.355 173.808 176.094 0.116 0.000 1.115 232 V CA -2.640 59.715 62.300 0.091 0.000 0.998 232 V CB 2.455 34.308 31.823 0.049 0.000 1.042 232 V HN 0.410 nan 8.190 nan 0.000 0.433 233 P HA 0.063 nan 4.420 nan 0.000 0.314 233 P C 0.018 177.338 177.300 0.033 0.000 1.521 233 P CA 1.017 64.248 63.100 0.218 0.000 0.754 233 P CB -0.957 30.840 31.700 0.161 0.000 1.692 234 T N -4.031 110.374 114.554 -0.248 0.000 2.856 234 T HA 0.412 4.762 4.350 -0.000 0.000 0.283 234 T C -2.165 172.070 174.700 -0.776 0.000 1.008 234 T CA -2.434 59.472 62.100 -0.322 0.000 0.997 234 T CB 2.410 71.175 68.868 -0.170 0.000 0.992 234 T HN -0.155 nan 8.240 nan 0.000 0.454 235 P HA 0.161 nan 4.420 nan 0.000 0.245 235 P C -0.175 176.985 177.300 -0.233 0.000 1.206 235 P CA 0.315 63.148 63.100 -0.445 0.000 0.781 235 P CB 0.134 31.786 31.700 -0.079 0.000 0.994 236 N N -1.493 117.086 118.700 -0.202 0.000 2.935 236 N HA 0.337 5.077 4.740 -0.000 0.000 0.248 236 N C -1.889 173.543 175.510 -0.131 0.000 1.276 236 N CA -0.307 52.666 53.050 -0.127 0.000 0.906 236 N CB 1.186 39.639 38.487 -0.057 0.000 1.564 236 N HN -0.282 nan 8.380 nan 0.000 0.500 237 V N 0.389 120.207 119.914 -0.160 0.000 3.337 237 V HA -0.066 4.054 4.120 -0.000 0.000 0.480 237 V C -0.814 175.085 176.094 -0.324 0.000 0.682 237 V CA 0.293 62.491 62.300 -0.170 0.000 2.024 237 V CB -1.108 30.717 31.823 0.003 0.000 2.475 237 V HN 0.837 nan 8.190 nan 0.000 0.501 238 S N 2.007 117.353 115.700 -0.589 0.000 2.661 238 S HA 0.908 5.378 4.470 -0.000 0.000 0.285 238 S C -0.708 173.578 174.600 -0.524 0.000 1.138 238 S CA -0.268 57.518 58.200 -0.690 0.000 0.855 238 S CB 2.509 64.975 63.200 -1.224 0.000 1.136 238 S HN 1.734 nan 8.310 nan 0.000 0.484 239 V N 1.991 121.724 119.914 -0.301 0.000 2.686 239 V HA 0.715 4.835 4.120 -0.000 0.000 0.306 239 V C -1.132 174.926 176.094 -0.061 0.000 1.065 239 V CA -0.672 61.444 62.300 -0.307 0.000 0.894 239 V CB 1.601 32.897 31.823 -0.879 0.000 1.004 239 V HN 0.876 nan 8.190 nan 0.000 0.424 240 V N 3.044 122.986 119.914 0.047 0.000 2.439 240 V HA 0.719 4.839 4.120 -0.000 0.000 0.282 240 V C -0.387 175.682 176.094 -0.042 0.000 1.039 240 V CA -0.245 62.087 62.300 0.053 0.000 0.913 240 V CB 1.585 33.467 31.823 0.098 0.000 0.983 240 V HN 0.958 nan 8.190 nan 0.000 0.460 241 D N 4.397 124.781 120.400 -0.026 0.000 2.477 241 D HA 0.392 5.032 4.640 -0.000 0.000 0.239 241 D C -0.703 175.605 176.300 0.012 0.000 1.102 241 D CA -0.307 53.667 54.000 -0.044 0.000 0.901 241 D CB 1.146 41.913 40.800 -0.055 0.000 1.026 241 D HN 0.738 nan 8.370 nan 0.000 0.515 242 L N 4.055 125.311 121.223 0.054 0.000 2.292 242 L HA 0.564 4.904 4.340 -0.000 0.000 0.284 242 L C -1.270 175.638 176.870 0.063 0.000 1.065 242 L CA -0.382 54.519 54.840 0.102 0.000 0.806 242 L CB 1.502 43.719 42.059 0.264 0.000 1.175 242 L HN 0.189 nan 8.230 nan 0.000 0.431 243 V N 6.341 126.284 119.914 0.048 0.000 2.409 243 V HA 0.569 4.689 4.120 -0.000 0.000 0.290 243 V C -0.489 175.626 176.094 0.036 0.000 1.017 243 V CA -0.418 61.901 62.300 0.030 0.000 0.841 243 V CB 1.683 33.514 31.823 0.014 0.000 1.003 243 V HN 0.705 nan 8.190 nan 0.000 0.426 244 V N 2.520 122.457 119.914 0.038 0.000 2.914 244 V HA 0.702 4.822 4.120 -0.000 0.000 0.314 244 V C -0.664 175.443 176.094 0.022 0.000 1.084 244 V CA -0.757 61.566 62.300 0.038 0.000 0.963 244 V CB 1.976 33.837 31.823 0.063 0.000 1.025 244 V HN 0.870 nan 8.190 nan 0.000 0.432 245 Q N 2.464 122.279 119.800 0.025 0.000 2.372 245 Q HA 0.647 4.987 4.340 -0.000 0.000 0.259 245 Q C -0.573 175.447 176.000 0.033 0.000 0.993 245 Q CA -0.635 55.180 55.803 0.020 0.000 0.854 245 Q CB 1.786 30.535 28.738 0.020 0.000 1.231 245 Q HN 1.141 nan 8.270 nan 0.000 0.462 246 V N 1.178 121.112 119.914 0.034 0.000 3.109 246 V HA 0.496 4.616 4.120 -0.000 0.000 0.317 246 V C 0.831 176.967 176.094 0.071 0.000 1.074 246 V CA 0.301 62.643 62.300 0.071 0.000 1.033 246 V CB 1.449 33.334 31.823 0.103 0.000 1.111 246 V HN 0.884 nan 8.190 nan 0.000 0.458 247 S N -0.090 115.663 115.700 0.089 0.000 2.427 247 S HA 0.068 4.538 4.470 -0.000 0.000 0.224 247 S C 1.113 175.766 174.600 0.088 0.000 1.047 247 S CA 0.543 58.786 58.200 0.071 0.000 0.953 247 S CB -0.380 62.854 63.200 0.057 0.000 0.824 247 S HN 0.856 nan 8.310 nan 0.000 0.502 248 K N 3.055 123.534 120.400 0.133 0.000 2.294 248 K HA 0.064 4.384 4.320 -0.000 0.000 0.288 248 K C -0.658 176.054 176.600 0.186 0.000 1.072 248 K CA -0.366 56.017 56.287 0.159 0.000 0.960 248 K CB 0.205 32.818 32.500 0.189 0.000 1.043 248 K HN -0.007 nan 8.250 nan 0.000 0.455 249 K N 2.482 122.957 120.400 0.126 0.000 2.543 249 K HA -0.090 4.230 4.320 -0.000 0.000 0.279 249 K C 0.340 177.045 176.600 0.174 0.000 1.001 249 K CA 0.552 56.907 56.287 0.114 0.000 1.088 249 K CB 0.766 33.319 32.500 0.087 0.000 0.863 249 K HN 0.775 nan 8.250 nan 0.000 0.488 250 T N 1.277 115.915 114.554 0.140 0.000 2.671 250 T HA 0.724 5.074 4.350 -0.000 0.000 0.300 250 T C -1.728 173.109 174.700 0.229 0.000 1.238 250 T CA -0.800 61.410 62.100 0.183 0.000 1.020 250 T CB 0.653 69.459 68.868 -0.103 0.000 1.503 250 T HN 0.398 nan 8.240 nan 0.000 0.497 251 F N -0.678 119.215 119.950 -0.095 0.000 2.664 251 F HA 0.895 5.422 4.527 -0.000 0.000 0.317 251 F C 1.015 176.749 175.800 -0.111 0.000 1.108 251 F CA -0.760 57.189 58.000 -0.085 0.000 0.957 251 F CB 0.240 39.217 39.000 -0.037 0.000 1.365 251 F HN 0.703 nan 8.300 nan 0.000 0.475 252 A N 0.837 123.650 122.820 -0.012 0.000 1.877 252 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 252 A C 1.961 179.407 177.584 -0.229 0.000 1.301 252 A CA 2.513 54.489 52.037 -0.101 0.000 0.699 252 A CB -1.385 17.624 19.000 0.016 0.000 0.844 252 A HN 0.889 nan 8.150 nan 0.000 0.464 253 E N 0.090 120.193 120.200 -0.162 0.000 2.273 253 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 253 E C 1.740 178.114 176.600 -0.377 0.000 1.002 253 E CA 1.492 57.786 56.400 -0.177 0.000 0.828 253 E CB -0.582 29.125 29.700 0.012 0.000 0.747 253 E HN 0.865 nan 8.360 nan 0.000 0.491 254 E N 1.072 120.756 120.200 -0.860 0.000 2.028 254 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 254 E C 2.234 178.632 176.600 -0.337 0.000 0.988 254 E CA 1.160 57.150 56.400 -0.684 0.000 0.799 254 E CB 0.183 29.283 29.700 -1.000 0.000 0.755 254 E HN 0.112 nan 8.360 nan 0.000 0.447 255 V N 1.712 121.346 119.914 -0.466 0.000 2.282 255 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 255 V C 1.980 177.766 176.094 -0.512 0.000 1.057 255 V CA 2.293 64.272 62.300 -0.535 0.000 1.032 255 V CB -0.757 30.719 31.823 -0.578 0.000 0.645 255 V HN 0.355 nan 8.190 nan 0.000 0.447 256 N N -0.172 118.383 118.700 -0.242 0.000 2.142 256 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 256 N C 1.977 177.469 175.510 -0.029 0.000 1.023 256 N CA 1.105 54.141 53.050 -0.023 0.000 0.852 256 N CB -0.264 38.236 38.487 0.021 0.000 0.998 256 N HN 0.489 nan 8.380 nan 0.000 0.424 257 A N 1.389 124.160 122.820 -0.082 0.000 1.908 257 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 257 A C 2.333 179.896 177.584 -0.035 0.000 1.181 257 A CA 1.864 53.877 52.037 -0.041 0.000 0.627 257 A CB -0.907 18.059 19.000 -0.055 0.000 0.818 257 A HN 0.375 nan 8.150 nan 0.000 0.445 258 A N -0.934 121.825 122.820 -0.101 0.000 1.883 258 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 258 A C 1.924 179.496 177.584 -0.021 0.000 1.186 258 A CA 1.765 53.741 52.037 -0.102 0.000 0.624 258 A CB -0.789 18.127 19.000 -0.139 0.000 0.822 258 A HN 0.460 nan 8.150 nan 0.000 0.444 259 F N -0.005 119.975 119.950 0.049 0.000 2.134 259 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 259 F C 2.543 178.358 175.800 0.025 0.000 1.097 259 F CA 1.264 59.286 58.000 0.036 0.000 1.264 259 F CB -0.693 38.303 39.000 -0.007 0.000 1.001 259 F HN 0.146 nan 8.300 nan 0.000 0.479 260 R N 0.217 120.832 120.500 0.192 0.000 2.096 260 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 260 R C 1.761 178.115 176.300 0.090 0.000 1.127 260 R CA 1.526 57.693 56.100 0.111 0.000 0.968 260 R CB -0.641 29.702 30.300 0.071 0.000 0.861 260 R HN 0.269 nan 8.270 nan 0.000 0.440 261 D N 0.478 120.924 120.400 0.077 0.000 2.081 261 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 261 D C 1.985 178.332 176.300 0.079 0.000 0.986 261 D CA 1.485 55.521 54.000 0.060 0.000 0.837 261 D CB -0.553 40.269 40.800 0.036 0.000 0.985 261 D HN -0.016 nan 8.370 nan 0.000 0.448 262 S N 0.786 116.546 115.700 0.099 0.000 2.413 262 S HA -0.253 4.217 4.470 -0.000 0.000 0.237 262 S C 2.048 176.722 174.600 0.124 0.000 1.044 262 S CA 1.314 59.583 58.200 0.115 0.000 1.024 262 S CB -0.411 62.885 63.200 0.160 0.000 0.829 262 S HN 0.415 nan 8.310 nan 0.000 0.475 263 A N 1.904 124.803 122.820 0.131 0.000 1.908 263 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 263 A C 1.871 179.529 177.584 0.123 0.000 1.181 263 A CA 1.663 53.775 52.037 0.126 0.000 0.627 263 A CB -0.425 18.631 19.000 0.094 0.000 0.818 263 A HN 0.785 nan 8.150 nan 0.000 0.445 264 E N -1.318 118.940 120.200 0.097 0.000 2.499 264 E HA 0.241 4.591 4.350 -0.000 0.000 0.199 264 E C 0.557 177.200 176.600 0.071 0.000 1.016 264 E CA -0.165 56.287 56.400 0.086 0.000 0.933 264 E CB 0.243 29.985 29.700 0.071 0.000 1.050 264 E HN 0.566 nan 8.360 nan 0.000 0.462 265 K N 0.951 121.394 120.400 0.073 0.000 4.355 265 K HA 0.042 4.362 4.320 -0.000 0.000 0.265 265 K C 1.493 178.128 176.600 0.059 0.000 1.289 265 K CA 0.067 56.389 56.287 0.058 0.000 1.755 265 K CB -0.076 32.454 32.500 0.050 0.000 2.770 265 K HN 0.001 nan 8.250 nan 0.000 0.626 266 E N 2.244 122.479 120.200 0.059 0.000 2.478 266 E HA -0.108 4.242 4.350 -0.000 0.000 0.198 266 E C 0.979 177.620 176.600 0.068 0.000 1.046 266 E CA 1.117 57.550 56.400 0.056 0.000 0.870 266 E CB 0.165 29.895 29.700 0.050 0.000 0.818 266 E HN 0.355 nan 8.360 nan 0.000 0.527 267 L N 0.896 122.173 121.223 0.089 0.000 3.267 267 L HA 0.292 4.632 4.340 -0.000 0.000 0.289 267 L C 0.471 177.425 176.870 0.140 0.000 1.260 267 L CA -0.542 54.364 54.840 0.110 0.000 1.034 267 L CB 0.433 42.571 42.059 0.131 0.000 1.413 267 L HN -0.104 nan 8.230 nan 0.000 0.594 268 K N 0.799 121.272 120.400 0.120 0.000 2.412 268 K HA 0.293 4.613 4.320 -0.000 0.000 0.281 268 K C 1.304 177.979 176.600 0.125 0.000 1.027 268 K CA 1.176 57.552 56.287 0.148 0.000 0.989 268 K CB 0.591 33.154 32.500 0.106 0.000 0.935 268 K HN 0.215 nan 8.250 nan 0.000 0.475 269 G N 3.672 112.574 108.800 0.170 0.000 2.234 269 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 269 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 269 G C 0.509 175.366 174.900 -0.071 0.000 0.987 269 G CA 0.321 45.369 45.100 -0.086 0.000 0.625 269 G HN 0.533 nan 8.290 nan 0.000 0.532 270 I N -0.529 120.139 120.570 0.164 0.000 3.366 270 I HA 0.466 4.636 4.170 -0.000 0.000 0.267 270 I C 1.255 177.568 176.117 0.326 0.000 1.149 270 I CA 0.410 61.816 61.300 0.176 0.000 1.436 270 I CB -0.484 37.581 38.000 0.109 0.000 1.379 270 I HN 0.286 nan 8.210 nan 0.000 0.460 271 L N 0.740 122.154 121.223 0.319 0.000 2.330 271 L HA 0.534 4.874 4.340 -0.000 0.000 0.271 271 L C -1.326 175.636 176.870 0.153 0.000 1.013 271 L CA -0.241 54.734 54.840 0.225 0.000 0.816 271 L CB 2.089 44.237 42.059 0.149 0.000 1.287 271 L HN 0.037 nan 8.230 nan 0.000 0.435 272 D N 2.002 122.333 120.400 -0.115 0.000 2.661 272 D HA 0.453 5.093 4.640 -0.000 0.000 0.228 272 D C -1.737 174.422 176.300 -0.236 0.000 1.210 272 D CA -0.177 53.592 54.000 -0.384 0.000 0.826 272 D CB 2.683 42.708 40.800 -1.293 0.000 1.542 272 D HN 0.257 nan 8.370 nan 0.000 0.447 273 V N 1.980 121.798 119.914 -0.161 0.000 2.409 273 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 273 V C -0.102 175.962 176.094 -0.051 0.000 1.020 273 V CA -0.895 61.357 62.300 -0.079 0.000 0.848 273 V CB 1.319 33.142 31.823 0.000 0.000 0.990 273 V HN 0.748 nan 8.190 nan 0.000 0.430 274 C N 4.779 124.075 119.300 -0.006 0.000 2.281 274 C HA 0.517 4.977 4.460 -0.000 0.000 0.325 274 C C 0.648 175.677 174.990 0.064 0.000 1.282 274 C CA -0.479 58.573 59.018 0.057 0.000 1.640 274 C CB 0.092 27.946 27.740 0.190 0.000 2.288 274 C HN 0.897 nan 8.230 nan 0.000 0.507 275 D N 3.689 124.114 120.400 0.041 0.000 2.525 275 D HA 0.176 4.816 4.640 -0.000 0.000 0.229 275 D C 0.108 176.426 176.300 0.031 0.000 1.202 275 D CA 0.243 54.266 54.000 0.038 0.000 0.828 275 D CB 0.419 41.234 40.800 0.025 0.000 1.008 275 D HN 0.667 nan 8.370 nan 0.000 0.493 276 E N 1.546 121.766 120.200 0.033 0.000 2.183 276 E HA 0.247 4.597 4.350 -0.000 0.000 0.271 276 E C -2.270 174.338 176.600 0.013 0.000 0.919 276 E CA -2.042 54.359 56.400 0.001 0.000 0.781 276 E CB 2.195 31.866 29.700 -0.048 0.000 1.140 276 E HN -0.056 nan 8.360 nan 0.000 0.402 277 P HA 0.166 nan 4.420 nan 0.000 0.244 277 P C -0.344 176.933 177.300 -0.039 0.000 1.769 277 P CA 0.180 63.287 63.100 0.012 0.000 1.102 277 P CB -0.015 31.690 31.700 0.007 0.000 1.937 278 L N 2.200 123.383 121.223 -0.068 0.000 2.397 278 L HA 0.702 5.042 4.340 -0.000 0.000 0.266 278 L C 0.807 177.533 176.870 -0.240 0.000 1.040 278 L CA -1.341 53.361 54.840 -0.230 0.000 0.800 278 L CB 1.441 43.208 42.059 -0.488 0.000 1.324 278 L HN 0.035 nan 8.230 nan 0.000 0.469 279 V N -3.509 116.172 119.914 -0.388 0.000 3.040 279 V HA 0.369 4.489 4.120 -0.000 0.000 0.312 279 V C 0.840 176.621 176.094 -0.522 0.000 1.115 279 V CA -0.069 62.015 62.300 -0.360 0.000 0.998 279 V CB 1.370 33.103 31.823 -0.150 0.000 1.042 279 V HN 0.926 nan 8.190 nan 0.000 0.433 280 S N 1.544 116.975 115.700 -0.447 0.000 2.426 280 S HA -0.309 4.161 4.470 -0.000 0.000 0.253 280 S C 1.769 176.296 174.600 -0.122 0.000 1.104 280 S CA 2.393 60.489 58.200 -0.173 0.000 1.158 280 S CB -1.145 62.141 63.200 0.144 0.000 1.043 280 S HN 1.608 nan 8.310 nan 0.000 0.443 281 V N 2.809 122.635 119.914 -0.146 0.000 2.568 281 V HA -0.182 3.938 4.120 -0.000 0.000 0.253 281 V C 1.976 177.936 176.094 -0.224 0.000 1.072 281 V CA 2.550 64.763 62.300 -0.144 0.000 1.084 281 V CB -0.955 30.793 31.823 -0.125 0.000 0.676 281 V HN 0.513 nan 8.190 nan 0.000 0.469 282 D N -0.262 119.902 120.400 -0.393 0.000 2.219 282 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 282 D C 1.438 177.367 176.300 -0.617 0.000 0.970 282 D CA 1.263 54.922 54.000 -0.568 0.000 0.851 282 D CB -0.161 40.133 40.800 -0.844 0.000 0.943 282 D HN 0.594 nan 8.370 nan 0.000 0.488 283 F N 0.794 120.607 119.950 -0.229 0.000 2.664 283 F HA 0.180 4.707 4.527 -0.000 0.000 0.301 283 F C 1.003 176.770 175.800 -0.056 0.000 1.126 283 F CA -0.238 57.688 58.000 -0.124 0.000 1.373 283 F CB -0.131 38.799 39.000 -0.117 0.000 1.042 283 F HN -0.446 nan 8.300 nan 0.000 0.535 284 R N -0.777 119.723 120.500 -0.001 0.000 2.401 284 R HA 0.176 4.516 4.340 -0.000 0.000 0.299 284 R C 0.559 176.796 176.300 -0.105 0.000 1.064 284 R CA 0.240 56.318 56.100 -0.037 0.000 1.000 284 R CB 0.347 30.591 30.300 -0.094 0.000 0.973 284 R HN 0.368 nan 8.270 nan 0.000 0.438 285 C N 1.635 120.850 119.300 -0.142 0.000 4.761 285 C HA -0.183 4.277 4.460 -0.000 0.000 0.250 285 C C 1.052 176.001 174.990 -0.069 0.000 1.232 285 C CA 0.790 59.538 59.018 -0.452 0.000 1.596 285 C CB -2.548 24.805 27.740 -0.645 0.000 1.604 285 C HN 1.002 nan 8.230 nan 0.000 0.685 286 S N 0.530 116.347 115.700 0.195 0.000 2.579 286 S HA 0.371 4.841 4.470 -0.000 0.000 0.275 286 S C 0.531 175.378 174.600 0.412 0.000 1.345 286 S CA 0.461 58.868 58.200 0.345 0.000 1.031 286 S CB 0.763 64.242 63.200 0.466 0.000 0.892 286 S HN 0.381 nan 8.310 nan 0.000 0.529 287 D N 0.552 121.103 120.400 0.251 0.000 2.363 287 D HA 0.221 4.861 4.640 -0.000 0.000 0.214 287 D C -0.745 175.481 176.300 -0.123 0.000 1.093 287 D CA 0.212 54.239 54.000 0.045 0.000 0.837 287 D CB -0.105 40.623 40.800 -0.121 0.000 0.948 287 D HN 0.508 nan 8.370 nan 0.000 0.507 288 F N 0.815 120.868 119.950 0.172 0.000 2.410 288 F HA 0.211 4.738 4.527 -0.000 0.000 0.349 288 F C 1.854 177.742 175.800 0.147 0.000 1.117 288 F CA -0.662 57.419 58.000 0.135 0.000 1.104 288 F CB 1.534 40.608 39.000 0.124 0.000 1.122 288 F HN -0.291 nan 8.300 nan 0.000 0.483 289 S N 0.665 116.520 115.700 0.258 0.000 2.387 289 S HA -0.140 4.330 4.470 -0.000 0.000 0.230 289 S C 0.912 175.619 174.600 0.178 0.000 1.035 289 S CA 1.780 60.093 58.200 0.188 0.000 1.014 289 S CB -0.266 62.993 63.200 0.097 0.000 0.836 289 S HN 0.769 nan 8.310 nan 0.000 0.466 290 T N 0.803 115.476 114.554 0.197 0.000 3.011 290 T HA 0.447 4.797 4.350 -0.000 0.000 0.303 290 T C -1.232 173.517 174.700 0.081 0.000 0.997 290 T CA -0.702 61.489 62.100 0.151 0.000 1.007 290 T CB 1.776 70.774 68.868 0.216 0.000 1.017 290 T HN -0.106 nan 8.240 nan 0.000 0.443 291 T N 5.833 120.389 114.554 0.004 0.000 2.821 291 T HA 0.488 4.838 4.350 -0.000 0.000 0.307 291 T C 0.158 174.741 174.700 -0.195 0.000 1.034 291 T CA -0.496 61.531 62.100 -0.121 0.000 0.953 291 T CB 0.118 68.906 68.868 -0.134 0.000 0.968 291 T HN 0.603 nan 8.240 nan 0.000 0.462 292 I N 3.035 123.435 120.570 -0.283 0.000 2.588 292 I HA 0.096 4.266 4.170 -0.000 0.000 0.283 292 I C 0.940 176.979 176.117 -0.130 0.000 1.119 292 I CA -0.213 60.871 61.300 -0.361 0.000 1.419 292 I CB 0.381 38.060 38.000 -0.535 0.000 1.394 292 I HN 0.540 nan 8.210 nan 0.000 0.562 293 D N 4.581 124.936 120.400 -0.075 0.000 2.468 293 D HA 0.050 4.690 4.640 -0.000 0.000 0.218 293 D C 1.285 177.604 176.300 0.031 0.000 1.155 293 D CA 0.126 54.189 54.000 0.104 0.000 0.924 293 D CB 0.802 41.739 40.800 0.228 0.000 1.029 293 D HN 0.687 nan 8.370 nan 0.000 0.515 294 S N 2.215 117.936 115.700 0.035 0.000 2.378 294 S HA -0.305 4.165 4.470 -0.000 0.000 0.229 294 S C 1.930 176.552 174.600 0.036 0.000 1.052 294 S CA 1.832 60.053 58.200 0.035 0.000 1.084 294 S CB -0.621 62.604 63.200 0.042 0.000 0.950 294 S HN 0.439 nan 8.310 nan 0.000 0.440 295 S N 1.483 117.212 115.700 0.048 0.000 2.537 295 S HA 0.154 4.624 4.470 -0.000 0.000 0.240 295 S C 1.522 176.144 174.600 0.036 0.000 0.981 295 S CA 0.772 58.998 58.200 0.043 0.000 0.948 295 S CB -0.757 62.473 63.200 0.050 0.000 0.759 295 S HN 0.604 nan 8.310 nan 0.000 0.531 296 L N 1.042 122.283 121.223 0.030 0.000 2.607 296 L HA 0.186 4.526 4.340 -0.000 0.000 0.228 296 L C 0.280 177.142 176.870 -0.013 0.000 1.123 296 L CA -0.110 54.737 54.840 0.011 0.000 0.890 296 L CB -0.409 41.653 42.059 0.005 0.000 1.103 296 L HN 0.186 nan 8.230 nan 0.000 0.468 297 T N 2.253 116.801 114.554 -0.010 0.000 2.853 297 T HA 0.286 4.636 4.350 -0.000 0.000 0.298 297 T C 0.093 174.783 174.700 -0.016 0.000 0.978 297 T CA 0.595 62.685 62.100 -0.017 0.000 1.152 297 T CB 0.674 69.541 68.868 -0.002 0.000 0.914 297 T HN 0.061 nan 8.240 nan 0.000 0.539 298 M N 2.581 122.166 119.600 -0.024 0.000 2.644 298 M HA 0.653 5.133 4.480 -0.000 0.000 0.304 298 M C -1.179 175.104 176.300 -0.029 0.000 1.215 298 M CA -1.089 54.201 55.300 -0.017 0.000 0.871 298 M CB 2.638 35.231 32.600 -0.011 0.000 1.740 298 M HN 0.224 nan 8.290 nan 0.000 0.464 299 V N 2.732 122.637 119.914 -0.015 0.000 2.610 299 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 299 V C -0.939 175.155 176.094 0.000 0.000 1.067 299 V CA -0.657 61.631 62.300 -0.020 0.000 0.894 299 V CB 1.905 33.716 31.823 -0.019 0.000 1.015 299 V HN 0.772 nan 8.190 nan 0.000 0.432 300 M N 2.550 122.147 119.600 -0.005 0.000 2.364 300 M HA 0.558 5.038 4.480 -0.000 0.000 0.334 300 M C 1.099 177.401 176.300 0.003 0.000 1.107 300 M CA 0.213 55.514 55.300 0.002 0.000 0.988 300 M CB 1.117 33.717 32.600 0.000 0.000 1.673 300 M HN 1.009 nan 8.290 nan 0.000 0.441 301 G N 2.410 111.215 108.800 0.007 0.000 2.225 301 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 301 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 301 G C 0.382 175.290 174.900 0.014 0.000 1.024 301 G CA 0.640 45.745 45.100 0.009 0.000 0.784 301 G HN 0.895 nan 8.290 nan 0.000 0.507 302 D N -1.128 119.284 120.400 0.019 0.000 2.527 302 D HA -0.253 4.387 4.640 -0.000 0.000 0.160 302 D C 0.845 177.156 176.300 0.019 0.000 1.646 302 D CA 2.391 56.410 54.000 0.033 0.000 1.652 302 D CB -1.340 39.482 40.800 0.037 0.000 1.337 302 D HN 0.899 nan 8.370 nan 0.000 0.432 303 D N -0.043 120.363 120.400 0.009 0.000 2.650 303 D HA 0.271 4.911 4.640 -0.000 0.000 0.265 303 D C 0.292 176.586 176.300 -0.010 0.000 1.339 303 D CA -0.220 53.781 54.000 0.001 0.000 0.816 303 D CB -0.079 40.735 40.800 0.024 0.000 1.091 303 D HN 0.233 nan 8.370 nan 0.000 0.483 304 M N 1.590 121.179 119.600 -0.018 0.000 2.085 304 M HA 0.438 4.918 4.480 -0.000 0.000 0.309 304 M C -1.883 174.396 176.300 -0.035 0.000 0.947 304 M CA -0.739 54.551 55.300 -0.016 0.000 0.918 304 M CB 1.562 34.159 32.600 -0.006 0.000 1.504 304 M HN -0.199 nan 8.290 nan 0.000 0.420 305 V N 4.840 124.728 119.914 -0.044 0.000 2.435 305 V HA 0.501 4.621 4.120 -0.000 0.000 0.290 305 V C -0.513 175.566 176.094 -0.024 0.000 1.030 305 V CA -0.734 61.528 62.300 -0.063 0.000 0.881 305 V CB 1.779 33.526 31.823 -0.127 0.000 0.983 305 V HN 0.795 nan 8.190 nan 0.000 0.445 306 K N 4.014 124.397 120.400 -0.028 0.000 2.394 306 K HA 0.745 5.065 4.320 -0.000 0.000 0.260 306 K C -1.704 174.874 176.600 -0.037 0.000 0.967 306 K CA -0.412 55.863 56.287 -0.021 0.000 0.855 306 K CB 1.826 34.312 32.500 -0.024 0.000 1.101 306 K HN 0.490 nan 8.250 nan 0.000 0.433 307 V N 5.405 125.287 119.914 -0.053 0.000 2.604 307 V HA 0.469 4.589 4.120 -0.000 0.000 0.305 307 V C -0.728 175.215 176.094 -0.252 0.000 1.043 307 V CA -0.985 61.222 62.300 -0.154 0.000 0.888 307 V CB 1.637 33.330 31.823 -0.217 0.000 0.995 307 V HN 0.701 nan 8.190 nan 0.000 0.429 308 I N 3.672 124.062 120.570 -0.300 0.000 2.378 308 I HA 0.767 4.937 4.170 -0.000 0.000 0.291 308 I C 0.264 176.088 176.117 -0.488 0.000 0.992 308 I CA -0.062 61.023 61.300 -0.358 0.000 1.154 308 I CB 1.710 39.527 38.000 -0.305 0.000 1.315 308 I HN 0.764 nan 8.210 nan 0.000 0.448 309 A N 5.925 128.442 122.820 -0.506 0.000 2.393 309 A HA 0.753 5.073 4.320 -0.000 0.000 0.306 309 A C -1.760 175.628 177.584 -0.327 0.000 1.050 309 A CA -0.522 51.258 52.037 -0.429 0.000 0.724 309 A CB 0.587 19.352 19.000 -0.391 0.000 1.248 309 A HN 0.616 nan 8.150 nan 0.000 0.424 310 W N 1.252 122.381 121.300 -0.284 0.000 2.438 310 W HA 0.628 5.288 4.660 -0.000 0.000 0.324 310 W C -0.487 176.020 176.519 -0.020 0.000 1.119 310 W CA 0.314 57.462 57.345 -0.329 0.000 1.221 310 W CB 1.191 29.937 29.460 -1.189 0.000 1.253 310 W HN 0.688 nan 8.180 nan 0.000 0.555 311 Y N -0.316 120.041 120.300 0.094 0.000 2.480 311 Y HA 0.257 4.807 4.550 -0.000 0.000 0.329 311 Y C -1.100 174.884 175.900 0.141 0.000 1.127 311 Y CA -2.272 55.903 58.100 0.126 0.000 1.037 311 Y CB 0.636 39.160 38.460 0.106 0.000 1.320 311 Y HN 0.357 nan 8.280 nan 0.000 0.446 312 D N 4.039 124.567 120.400 0.213 0.000 2.359 312 D HA 0.008 4.648 4.640 -0.000 0.000 0.250 312 D C 0.680 177.071 176.300 0.153 0.000 1.264 312 D CA 0.131 54.211 54.000 0.135 0.000 0.911 312 D CB 0.523 41.473 40.800 0.249 0.000 1.056 312 D HN 0.835 nan 8.370 nan 0.000 0.499 313 N N 3.068 121.740 118.700 -0.046 0.000 2.588 313 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 313 N C 0.630 176.240 175.510 0.166 0.000 1.094 313 N CA 0.851 53.943 53.050 0.071 0.000 0.921 313 N CB 0.222 38.641 38.487 -0.113 0.000 0.959 313 N HN 0.576 nan 8.380 nan 0.000 0.448 314 E N -0.762 119.551 120.200 0.188 0.000 2.207 314 E HA 0.029 4.379 4.350 -0.000 0.000 0.197 314 E C 1.434 178.223 176.600 0.315 0.000 0.914 314 E CA -0.314 56.219 56.400 0.222 0.000 0.914 314 E CB -0.134 29.674 29.700 0.179 0.000 0.893 314 E HN 0.275 nan 8.360 nan 0.000 0.479 315 W N 1.874 123.242 121.300 0.114 0.000 2.418 315 W HA -0.068 4.592 4.660 -0.000 0.000 0.319 315 W C 2.093 178.692 176.519 0.133 0.000 1.183 315 W CA 1.931 59.337 57.345 0.102 0.000 1.327 315 W CB -0.543 28.957 29.460 0.067 0.000 1.163 315 W HN 0.126 nan 8.180 nan 0.000 0.479 316 G N 0.035 109.074 108.800 0.398 0.000 2.556 316 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.220 316 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.220 316 G C 1.344 176.344 174.900 0.165 0.000 1.156 316 G CA 1.575 46.834 45.100 0.266 0.000 0.766 316 G HN 0.466 nan 8.290 nan 0.000 0.583 317 Y N 1.731 122.106 120.300 0.124 0.000 2.145 317 Y HA -0.123 4.427 4.550 -0.000 0.000 0.286 317 Y C 3.192 179.108 175.900 0.026 0.000 1.145 317 Y CA 1.968 60.121 58.100 0.088 0.000 1.148 317 Y CB -0.353 38.182 38.460 0.125 0.000 0.981 317 Y HN 0.229 nan 8.280 nan 0.000 0.507 318 S N 0.255 116.039 115.700 0.140 0.000 2.387 318 S HA -0.256 4.214 4.470 -0.000 0.000 0.230 318 S C 1.843 176.339 174.600 -0.174 0.000 1.035 318 S CA 1.406 59.614 58.200 0.014 0.000 1.014 318 S CB -0.312 62.883 63.200 -0.008 0.000 0.836 318 S HN 0.540 nan 8.310 nan 0.000 0.466 319 Q N 0.630 120.248 119.800 -0.303 0.000 2.084 319 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 319 Q C 2.289 178.161 176.000 -0.213 0.000 0.978 319 Q CA 1.043 56.652 55.803 -0.324 0.000 0.844 319 Q CB -0.274 28.279 28.738 -0.308 0.000 0.898 319 Q HN 0.374 nan 8.270 nan 0.000 0.426 320 R N -0.010 120.366 120.500 -0.208 0.000 2.092 320 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 320 R C 2.339 178.514 176.300 -0.209 0.000 1.119 320 R CA 0.624 56.602 56.100 -0.205 0.000 0.970 320 R CB -1.046 29.108 30.300 -0.243 0.000 0.864 320 R HN 0.143 nan 8.270 nan 0.000 0.440 321 V N 0.846 120.614 119.914 -0.243 0.000 2.407 321 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 321 V C 2.194 178.338 176.094 0.083 0.000 1.055 321 V CA 1.312 63.541 62.300 -0.118 0.000 1.049 321 V CB -0.340 31.442 31.823 -0.069 0.000 0.662 321 V HN 0.010 nan 8.190 nan 0.000 0.455 322 V N 0.101 120.056 119.914 0.069 0.000 3.510 322 V HA -0.050 4.070 4.120 -0.000 0.000 0.270 322 V C 1.484 177.535 176.094 -0.070 0.000 1.201 322 V CA 1.307 63.605 62.300 -0.003 0.000 1.166 322 V CB -0.586 31.066 31.823 -0.284 0.000 0.825 322 V HN 0.535 nan 8.190 nan 0.000 0.484 323 D N -0.649 119.704 120.400 -0.079 0.000 2.597 323 D HA 0.083 4.723 4.640 -0.000 0.000 0.261 323 D C 1.608 177.853 176.300 -0.091 0.000 1.023 323 D CA 0.112 54.059 54.000 -0.090 0.000 0.927 323 D CB 0.077 40.818 40.800 -0.099 0.000 1.168 323 D HN 0.291 nan 8.370 nan 0.000 0.491 324 L N 0.747 121.908 121.223 -0.103 0.000 2.456 324 L HA 0.146 4.486 4.340 -0.000 0.000 0.224 324 L C 1.705 178.485 176.870 -0.151 0.000 1.148 324 L CA 0.867 55.622 54.840 -0.141 0.000 0.825 324 L CB -0.410 41.572 42.059 -0.127 0.000 0.937 324 L HN -0.035 nan 8.230 nan 0.000 0.450 325 A N -1.381 121.394 122.820 -0.076 0.000 1.911 325 A HA -0.059 4.261 4.320 -0.000 0.000 0.212 325 A C 1.932 179.488 177.584 -0.047 0.000 1.189 325 A CA 1.053 53.065 52.037 -0.042 0.000 0.639 325 A CB -0.444 18.586 19.000 0.051 0.000 0.839 325 A HN 0.383 nan 8.150 nan 0.000 0.449 326 D N 0.318 120.687 120.400 -0.053 0.000 2.097 326 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 326 D C 1.889 178.169 176.300 -0.033 0.000 0.989 326 D CA 0.971 54.943 54.000 -0.047 0.000 0.827 326 D CB -0.199 40.567 40.800 -0.058 0.000 0.966 326 D HN 0.280 nan 8.370 nan 0.000 0.456 327 I N 0.600 121.129 120.570 -0.067 0.000 2.091 327 I HA -0.249 3.921 4.170 -0.000 0.000 0.239 327 I C 2.510 178.625 176.117 -0.004 0.000 1.061 327 I CA 0.856 62.119 61.300 -0.062 0.000 1.317 327 I CB -1.143 36.756 38.000 -0.170 0.000 1.031 327 I HN -0.042 nan 8.210 nan 0.000 0.401 328 V N 1.361 121.199 119.914 -0.126 0.000 2.219 328 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 328 V C 2.850 179.144 176.094 0.333 0.000 1.053 328 V CA 2.392 64.741 62.300 0.082 0.000 1.009 328 V CB -1.300 30.533 31.823 0.016 0.000 0.636 328 V HN 0.536 nan 8.190 nan 0.000 0.445 329 A N 0.131 123.051 122.820 0.167 0.000 1.896 329 A HA -0.392 3.928 4.320 -0.000 0.000 0.220 329 A C 1.978 179.656 177.584 0.156 0.000 1.206 329 A CA 2.858 54.953 52.037 0.096 0.000 0.647 329 A CB -1.207 17.767 19.000 -0.042 0.000 0.828 329 A HN 0.767 nan 8.150 nan 0.000 0.455 330 N N 0.131 118.896 118.700 0.109 0.000 2.007 330 N HA -0.145 4.595 4.740 -0.000 0.000 0.197 330 N C 0.238 175.819 175.510 0.119 0.000 1.050 330 N CA 1.218 54.321 53.050 0.088 0.000 0.856 330 N CB -0.319 38.202 38.487 0.056 0.000 1.050 330 N HN 0.414 nan 8.380 nan 0.000 0.423 331 N N 0.693 119.489 118.700 0.160 0.000 2.926 331 N HA -0.062 4.678 4.740 -0.000 0.000 0.284 331 N C -1.171 174.306 175.510 -0.054 0.000 1.303 331 N CA 0.224 53.324 53.050 0.084 0.000 1.062 331 N CB -0.334 38.228 38.487 0.125 0.000 1.389 331 N HN 0.388 nan 8.380 nan 0.000 0.538 332 W N 2.265 123.415 121.300 -0.250 0.000 2.308 332 W HA 0.190 4.850 4.660 -0.000 0.000 0.311 332 W C -0.180 176.030 176.519 -0.515 0.000 1.088 332 W CA -0.480 56.560 57.345 -0.509 0.000 1.309 332 W CB 0.546 29.885 29.460 -0.201 0.000 1.229 332 W HN -0.015 nan 8.180 nan 0.000 0.427 333 K N 0.000 119.706 120.400 -1.157 0.000 2.780 333 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 333 K CA 0.000 56.010 56.287 -0.461 0.000 0.838 333 K CB 0.000 32.347 32.500 -0.255 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543