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 2pkr_1_D DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV INDTGXGVKQ ASHLLKYDSI DATA SEQUENCE LGTFDADVKT GDSAISVDGK VIKVVSDRNP VNLPWGDMGI DLVIEGTGVF DATA SEQUENCE VDRDGAGKHL QAGAKKVLIT APKGDIPTYV VGVNEEGYTH ADTIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQ 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 0.000 176.491 176.600 -0.182 0.000 0.988 0 K CA 0.000 56.218 56.287 -0.114 0.000 0.838 0 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 1 L N 3.746 124.835 121.223 -0.222 0.000 2.500 1 L HA 0.223 4.563 4.340 0.000 0.000 0.272 1 L C -0.591 176.140 176.870 -0.232 0.000 1.149 1 L CA 0.728 55.374 54.840 -0.323 0.000 0.897 1 L CB 0.106 41.998 42.059 -0.277 0.000 1.178 1 L HN 0.162 nan 8.230 nan 0.000 0.473 2 K N 4.736 124.982 120.400 -0.255 0.000 2.316 2 K HA 0.322 4.642 4.320 0.000 0.000 0.289 2 K C -0.927 175.550 176.600 -0.205 0.000 1.070 2 K CA -0.350 55.826 56.287 -0.185 0.000 0.928 2 K CB 1.056 33.459 32.500 -0.162 0.000 1.039 2 K HN 0.367 nan 8.250 nan 0.000 0.480 3 V N 2.038 121.855 119.914 -0.162 0.000 2.581 3 V HA 0.529 4.649 4.120 0.000 0.000 0.303 3 V C -0.216 175.744 176.094 -0.223 0.000 1.041 3 V CA -0.960 61.234 62.300 -0.178 0.000 0.907 3 V CB 1.729 33.513 31.823 -0.065 0.000 0.994 3 V HN 0.823 nan 8.190 nan 0.000 0.442 4 A N 5.297 127.896 122.820 -0.368 0.000 2.331 4 A HA 0.857 5.177 4.320 0.000 0.000 0.320 4 A C -0.790 176.578 177.584 -0.361 0.000 1.138 4 A CA -0.536 51.214 52.037 -0.478 0.000 0.790 4 A CB 0.769 19.102 19.000 -1.113 0.000 1.206 4 A HN 0.765 nan 8.150 nan 0.000 0.470 5 I N 2.402 122.856 120.570 -0.194 0.000 2.312 5 I HA 0.191 4.361 4.170 0.000 0.000 0.290 5 I C -0.152 175.969 176.117 0.008 0.000 1.008 5 I CA -0.425 60.808 61.300 -0.113 0.000 1.226 5 I CB 1.395 39.409 38.000 0.023 0.000 1.371 5 I HN 0.678 nan 8.210 nan 0.000 0.468 6 N N 4.879 123.595 118.700 0.026 0.000 2.457 6 N HA 0.573 5.313 4.740 0.000 0.000 0.250 6 N C -0.246 175.389 175.510 0.208 0.000 0.982 6 N CA 0.122 53.290 53.050 0.197 0.000 0.941 6 N CB 1.183 39.839 38.487 0.282 0.000 1.120 6 N HN 0.822 nan 8.380 nan 0.000 0.505 7 G N 3.024 111.968 108.800 0.240 0.000 2.860 7 G HA2 -0.202 3.758 3.960 0.000 0.000 0.547 7 G HA3 -0.202 3.758 3.960 0.000 0.000 0.547 7 G C -0.662 174.410 174.900 0.288 0.000 1.103 7 G CA -0.800 44.441 45.100 0.235 0.000 1.126 7 G HN 0.502 nan 8.290 nan 0.000 0.490 8 F N 3.433 123.442 119.950 0.099 0.000 2.833 8 F HA 0.503 5.031 4.527 0.000 0.000 0.327 8 F C 1.198 177.053 175.800 0.091 0.000 1.184 8 F CA -0.254 57.803 58.000 0.094 0.000 1.328 8 F CB -0.210 38.849 39.000 0.098 0.000 1.440 8 F HN 0.584 nan 8.300 nan 0.000 0.569 9 G N 0.933 109.771 108.800 0.063 0.000 2.574 9 G HA2 0.158 4.119 3.960 0.000 0.000 0.248 9 G HA3 0.158 4.119 3.960 0.000 0.000 0.248 9 G C 1.061 175.927 174.900 -0.058 0.000 1.422 9 G CA -0.426 44.673 45.100 -0.001 0.000 1.051 9 G HN 0.110 nan 8.290 nan 0.000 0.560 10 R N -0.756 119.740 120.500 -0.006 0.000 2.112 10 R HA -0.107 4.234 4.340 0.000 0.000 0.242 10 R C 2.424 178.744 176.300 0.033 0.000 1.137 10 R CA 1.024 57.128 56.100 0.007 0.000 0.944 10 R CB -1.020 29.308 30.300 0.046 0.000 0.857 10 R HN 0.427 nan 8.270 nan 0.000 0.435 11 I N -0.115 120.499 120.570 0.073 0.000 2.202 11 I HA -0.110 4.060 4.170 0.000 0.000 0.242 11 I C 2.427 178.626 176.117 0.136 0.000 1.091 11 I CA 1.535 62.914 61.300 0.131 0.000 1.368 11 I CB -1.827 36.269 38.000 0.161 0.000 1.058 11 I HN 0.234 nan 8.210 nan 0.000 0.410 12 G N 1.169 110.029 108.800 0.099 0.000 2.469 12 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 12 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 12 G C 1.872 176.859 174.900 0.145 0.000 1.150 12 G CA 0.476 45.674 45.100 0.164 0.000 0.763 12 G HN 0.343 nan 8.290 nan 0.000 0.561 13 R N 0.036 120.422 120.500 -0.190 0.000 2.093 13 R HA 0.048 4.388 4.340 0.000 0.000 0.224 13 R C 2.332 178.581 176.300 -0.086 0.000 1.101 13 R CA 0.767 56.651 56.100 -0.359 0.000 0.979 13 R CB -0.488 29.450 30.300 -0.603 0.000 0.877 13 R HN 0.344 nan 8.270 nan 0.000 0.441 14 N N 0.679 119.382 118.700 0.005 0.000 2.084 14 N HA -0.183 4.557 4.740 0.000 0.000 0.190 14 N C 1.723 177.224 175.510 -0.015 0.000 1.030 14 N CA 1.258 54.350 53.050 0.071 0.000 0.849 14 N CB -0.172 38.402 38.487 0.145 0.000 1.012 14 N HN 0.066 nan 8.380 nan 0.000 0.423 15 F N 2.299 122.203 119.950 -0.077 0.000 2.065 15 F HA -0.191 4.337 4.527 0.000 0.000 0.298 15 F C 2.377 178.138 175.800 -0.064 0.000 1.112 15 F CA 1.198 59.142 58.000 -0.093 0.000 1.212 15 F CB -0.650 38.337 39.000 -0.020 0.000 0.975 15 F HN -0.038 nan 8.300 nan 0.000 0.476 16 L N 0.744 122.038 121.223 0.119 0.000 2.012 16 L HA -0.169 4.171 4.340 0.000 0.000 0.210 16 L C 1.258 178.074 176.870 -0.090 0.000 1.073 16 L CA 1.240 56.108 54.840 0.047 0.000 0.748 16 L CB -0.371 41.877 42.059 0.314 0.000 0.891 16 L HN 0.008 nan 8.230 nan 0.000 0.431 17 R N -0.354 120.061 120.500 -0.142 0.000 3.152 17 R HA -0.064 4.276 4.340 0.000 0.000 0.209 17 R C 0.403 176.680 176.300 -0.038 0.000 1.649 17 R CA 0.735 56.730 56.100 -0.175 0.000 1.185 17 R CB -0.628 29.482 30.300 -0.317 0.000 1.258 17 R HN 0.459 nan 8.270 nan 0.000 0.656 18 H N -0.522 118.502 119.070 -0.077 0.000 4.668 18 H HA -0.191 4.365 4.556 0.000 0.000 0.095 18 H C 1.345 176.717 175.328 0.072 0.000 0.599 18 H CA 1.651 57.737 56.048 0.064 0.000 1.148 18 H CB -1.232 28.693 29.762 0.272 0.000 0.502 18 H HN 0.591 nan 8.280 nan 0.000 0.702 19 G N 1.169 110.011 108.800 0.070 0.000 2.813 19 G HA2 0.054 4.014 3.960 0.000 0.000 0.209 19 G HA3 0.054 4.014 3.960 0.000 0.000 0.209 19 G C 0.562 175.443 174.900 -0.031 0.000 1.150 19 G CA 0.125 45.250 45.100 0.041 0.000 0.785 19 G HN 0.206 nan 8.290 nan 0.000 0.535 20 R N 0.945 121.399 120.500 -0.076 0.000 2.531 20 R HA 0.354 4.694 4.340 0.000 0.000 0.273 20 R C -0.153 176.097 176.300 -0.083 0.000 1.070 20 R CA -0.252 55.800 56.100 -0.079 0.000 1.112 20 R CB 0.683 30.921 30.300 -0.104 0.000 1.049 20 R HN 0.051 nan 8.270 nan 0.000 0.508 21 K N 1.654 122.017 120.400 -0.063 0.000 2.138 21 K HA 0.180 4.500 4.320 0.000 0.000 0.263 21 K C -0.368 176.201 176.600 -0.053 0.000 0.965 21 K CA -0.634 55.618 56.287 -0.058 0.000 0.868 21 K CB 0.790 33.264 32.500 -0.043 0.000 1.083 21 K HN 0.489 nan 8.250 nan 0.000 0.443 22 D N 0.529 120.899 120.400 -0.051 0.000 2.803 22 D HA -0.166 4.474 4.640 0.000 0.000 0.233 22 D C -0.430 175.842 176.300 -0.047 0.000 1.182 22 D CA 0.793 54.767 54.000 -0.044 0.000 0.726 22 D CB -0.789 39.991 40.800 -0.035 0.000 0.987 22 D HN 0.523 nan 8.370 nan 0.000 0.412 23 S N 0.983 116.649 115.700 -0.056 0.000 2.548 23 S HA 0.345 4.816 4.470 0.000 0.000 0.277 23 S C -0.846 173.723 174.600 -0.052 0.000 1.315 23 S CA -1.056 57.108 58.200 -0.060 0.000 1.050 23 S CB 1.406 64.562 63.200 -0.074 0.000 0.918 23 S HN 0.077 nan 8.310 nan 0.000 0.497 24 P HA 0.201 nan 4.420 nan 0.000 0.249 24 P C -0.479 176.784 177.300 -0.062 0.000 1.229 24 P CA 0.183 63.253 63.100 -0.050 0.000 0.788 24 P CB 0.012 31.689 31.700 -0.038 0.000 1.072 25 L N 0.253 121.443 121.223 -0.055 0.000 2.325 25 L HA 0.526 4.867 4.340 0.000 0.000 0.278 25 L C -0.171 176.672 176.870 -0.044 0.000 1.023 25 L CA -0.700 54.110 54.840 -0.050 0.000 0.811 25 L CB 1.503 43.552 42.059 -0.017 0.000 1.249 25 L HN -0.237 nan 8.230 nan 0.000 0.431 26 D N 1.666 122.037 120.400 -0.049 0.000 2.473 26 D HA 0.306 4.946 4.640 0.000 0.000 0.253 26 D C -1.021 175.263 176.300 -0.027 0.000 1.233 26 D CA -0.332 53.646 54.000 -0.037 0.000 0.908 26 D CB 1.847 42.615 40.800 -0.053 0.000 1.170 26 D HN 0.084 nan 8.370 nan 0.000 0.558 27 V N 4.938 124.858 119.914 0.010 0.000 2.405 27 V HA 0.115 4.235 4.120 0.000 0.000 0.264 27 V C 1.578 177.670 176.094 -0.003 0.000 1.048 27 V CA -0.123 62.193 62.300 0.025 0.000 0.966 27 V CB 0.859 32.740 31.823 0.096 0.000 1.015 27 V HN 0.616 nan 8.190 nan 0.000 0.477 28 V N 3.480 123.372 119.914 -0.037 0.000 3.621 28 V HA 0.442 4.563 4.120 0.000 0.000 0.263 28 V C 0.436 176.516 176.094 -0.022 0.000 1.272 28 V CA 0.375 62.658 62.300 -0.029 0.000 1.080 28 V CB 0.883 32.685 31.823 -0.036 0.000 0.816 28 V HN 0.514 nan 8.190 nan 0.000 0.451 29 V N 0.007 119.894 119.914 -0.044 0.000 3.178 29 V HA 0.669 4.789 4.120 0.000 0.000 0.302 29 V C -1.864 174.206 176.094 -0.040 0.000 1.262 29 V CA -0.776 61.519 62.300 -0.009 0.000 1.030 29 V CB 2.596 34.468 31.823 0.082 0.000 1.074 29 V HN 0.304 nan 8.190 nan 0.000 0.438 30 I N 3.648 124.205 120.570 -0.022 0.000 2.569 30 I HA 0.434 4.604 4.170 0.000 0.000 0.290 30 I C -1.002 175.144 176.117 0.048 0.000 1.088 30 I CA -0.622 60.632 61.300 -0.078 0.000 1.047 30 I CB 2.195 39.967 38.000 -0.381 0.000 1.237 30 I HN 0.664 nan 8.210 nan 0.000 0.421 31 N N 4.783 123.576 118.700 0.155 0.000 2.558 31 N HA 0.146 4.886 4.740 0.000 0.000 0.233 31 N C -1.279 174.320 175.510 0.148 0.000 1.038 31 N CA -0.107 53.059 53.050 0.193 0.000 0.934 31 N CB 0.568 39.236 38.487 0.302 0.000 1.175 31 N HN 0.423 nan 8.380 nan 0.000 0.512 32 D N 2.186 122.647 120.400 0.101 0.000 2.461 32 D HA 0.128 4.768 4.640 0.000 0.000 0.240 32 D C 0.804 177.175 176.300 0.118 0.000 1.094 32 D CA -0.311 53.774 54.000 0.142 0.000 0.868 32 D CB 1.032 41.912 40.800 0.134 0.000 1.062 32 D HN 0.589 nan 8.370 nan 0.000 0.530 33 T N 0.348 114.976 114.554 0.123 0.000 2.946 33 T HA 0.039 4.389 4.350 0.000 0.000 0.271 33 T C 1.217 175.968 174.700 0.085 0.000 1.104 33 T CA 0.357 62.513 62.100 0.093 0.000 1.114 33 T CB -0.036 68.887 68.868 0.091 0.000 0.867 33 T HN 0.322 nan 8.240 nan 0.000 0.513 37 V N 0.846 120.799 119.914 0.065 0.000 2.295 37 V HA -0.116 4.005 4.120 0.000 0.000 0.246 37 V C 2.844 178.994 176.094 0.094 0.000 1.049 37 V CA 2.071 64.411 62.300 0.066 0.000 1.024 37 V CB -0.429 31.422 31.823 0.047 0.000 0.648 37 V HN 0.625 nan 8.190 nan 0.000 0.447 38 K N -0.014 120.438 120.400 0.087 0.000 2.026 38 K HA -0.218 4.103 4.320 0.000 0.000 0.208 38 K C 2.163 178.851 176.600 0.147 0.000 1.048 38 K CA 1.550 57.897 56.287 0.100 0.000 0.929 38 K CB -0.497 32.040 32.500 0.061 0.000 0.713 38 K HN 0.521 nan 8.250 nan 0.000 0.439 39 Q N 0.088 119.970 119.800 0.138 0.000 2.050 39 Q HA -0.113 4.228 4.340 0.000 0.000 0.202 39 Q C 2.047 178.201 176.000 0.258 0.000 0.980 39 Q CA 1.594 57.504 55.803 0.178 0.000 0.840 39 Q CB -0.079 28.745 28.738 0.143 0.000 0.898 39 Q HN 0.342 nan 8.270 nan 0.000 0.424 40 A N -0.159 122.818 122.820 0.262 0.000 1.877 40 A HA -0.206 4.114 4.320 0.000 0.000 0.216 40 A C 2.140 179.949 177.584 0.376 0.000 1.186 40 A CA 1.897 54.168 52.037 0.390 0.000 0.620 40 A CB -0.899 18.234 19.000 0.221 0.000 0.822 40 A HN 0.408 nan 8.150 nan 0.000 0.443 41 S N -1.603 114.252 115.700 0.257 0.000 2.368 41 S HA -0.221 4.249 4.470 0.000 0.000 0.224 41 S C 1.995 176.745 174.600 0.250 0.000 1.029 41 S CA 1.784 60.120 58.200 0.226 0.000 0.988 41 S CB -0.497 62.805 63.200 0.170 0.000 0.838 41 S HN 0.782 nan 8.310 nan 0.000 0.462 42 H N 1.028 120.209 119.070 0.184 0.000 2.293 42 H HA 0.119 4.676 4.556 0.000 0.000 0.300 42 H C 1.895 177.357 175.328 0.222 0.000 1.082 42 H CA 2.123 58.301 56.048 0.218 0.000 1.308 42 H CB -0.382 29.490 29.762 0.183 0.000 1.375 42 H HN 0.337 nan 8.280 nan 0.000 0.495 43 L N -0.151 121.217 121.223 0.241 0.000 2.275 43 L HA -0.094 4.246 4.340 0.000 0.000 0.215 43 L C 2.164 179.046 176.870 0.020 0.000 1.119 43 L CA 0.454 55.363 54.840 0.115 0.000 0.790 43 L CB -0.226 41.905 42.059 0.119 0.000 0.919 43 L HN 0.328 nan 8.230 nan 0.000 0.443 44 L N 0.055 121.327 121.223 0.081 0.000 2.131 44 L HA -0.111 4.229 4.340 0.000 0.000 0.206 44 L C 2.396 179.290 176.870 0.039 0.000 1.087 44 L CA 1.661 56.531 54.840 0.050 0.000 0.767 44 L CB -0.379 41.840 42.059 0.266 0.000 0.917 44 L HN -0.007 nan 8.230 nan 0.000 0.441 45 K N -0.646 119.754 120.400 -0.001 0.000 2.031 45 K HA -0.063 4.257 4.320 0.000 0.000 0.205 45 K C -0.315 176.035 176.600 -0.416 0.000 1.049 45 K CA 1.253 57.423 56.287 -0.194 0.000 0.939 45 K CB -0.295 31.991 32.500 -0.358 0.000 0.717 45 K HN 0.303 nan 8.250 nan 0.000 0.438 46 Y N 0.960 121.180 120.300 -0.135 0.000 2.331 46 Y HA 0.353 4.903 4.550 0.000 0.000 0.338 46 Y C -0.701 175.142 175.900 -0.096 0.000 0.976 46 Y CA -1.206 56.810 58.100 -0.141 0.000 1.137 46 Y CB 1.446 39.743 38.460 -0.271 0.000 1.172 46 Y HN 0.008 nan 8.280 nan 0.000 0.478 47 D N 1.223 121.661 120.400 0.064 0.000 2.788 47 D HA 0.182 4.822 4.640 0.000 0.000 0.247 47 D C -0.014 176.304 176.300 0.030 0.000 1.236 47 D CA -0.189 53.824 54.000 0.022 0.000 0.898 47 D CB 2.016 42.797 40.800 -0.031 0.000 1.401 47 D HN 0.506 nan 8.370 nan 0.000 0.549 48 S N 2.550 118.272 115.700 0.036 0.000 2.500 48 S HA -0.026 4.445 4.470 0.000 0.000 0.239 48 S C 1.721 176.327 174.600 0.009 0.000 0.989 48 S CA 0.655 58.874 58.200 0.032 0.000 0.951 48 S CB 0.267 63.495 63.200 0.045 0.000 0.759 48 S HN 0.583 nan 8.310 nan 0.000 0.523 49 I N -0.465 120.102 120.570 -0.006 0.000 3.565 49 I HA 0.145 4.316 4.170 0.000 0.000 0.287 49 I C 1.294 177.371 176.117 -0.066 0.000 1.193 49 I CA 0.488 61.770 61.300 -0.031 0.000 1.402 49 I CB 0.124 38.112 38.000 -0.021 0.000 1.284 49 I HN 0.139 nan 8.210 nan 0.000 0.454 50 L N 0.716 121.896 121.223 -0.072 0.000 2.558 50 L HA 0.343 4.683 4.340 0.000 0.000 0.225 50 L C 1.010 177.821 176.870 -0.099 0.000 1.128 50 L CA 0.212 54.975 54.840 -0.129 0.000 0.868 50 L CB -0.548 41.426 42.059 -0.142 0.000 1.006 50 L HN 0.407 nan 8.230 nan 0.000 0.454 51 G N 0.004 108.776 108.800 -0.047 0.000 2.757 51 G HA2 -0.220 3.740 3.960 0.000 0.000 0.638 51 G HA3 -0.220 3.740 3.960 0.000 0.000 0.638 51 G C -0.238 174.662 174.900 -0.001 0.000 1.344 51 G CA -0.636 44.454 45.100 -0.018 0.000 0.855 51 G HN -0.028 nan 8.290 nan 0.000 0.537 52 T N 1.436 115.999 114.554 0.015 0.000 2.834 52 T HA 0.377 4.727 4.350 0.000 0.000 0.298 52 T C 0.386 175.099 174.700 0.021 0.000 0.966 52 T CA 0.112 62.190 62.100 -0.037 0.000 1.141 52 T CB 0.552 69.398 68.868 -0.036 0.000 0.905 52 T HN 0.724 nan 8.240 nan 0.000 0.535 53 F N 3.717 123.549 119.950 -0.197 0.000 2.571 53 F HA 0.090 4.617 4.527 0.000 0.000 0.384 53 F C 0.757 176.479 175.800 -0.130 0.000 1.058 53 F CA -1.734 56.179 58.000 -0.144 0.000 1.200 53 F CB -0.012 38.895 39.000 -0.154 0.000 1.077 53 F HN 0.500 nan 8.300 nan 0.000 0.558 54 D N 4.949 125.363 120.400 0.022 0.000 2.608 54 D HA 0.483 5.123 4.640 0.000 0.000 0.224 54 D C -0.851 175.221 176.300 -0.380 0.000 1.123 54 D CA 0.295 54.211 54.000 -0.140 0.000 1.030 54 D CB -0.465 40.324 40.800 -0.019 0.000 1.093 54 D HN 0.686 nan 8.370 nan 0.000 0.497 55 A N 2.247 124.731 122.820 -0.559 0.000 2.597 55 A HA 0.353 4.673 4.320 0.000 0.000 0.292 55 A C -1.307 176.033 177.584 -0.406 0.000 1.057 55 A CA -0.969 50.718 52.037 -0.584 0.000 0.674 55 A CB 1.047 19.361 19.000 -1.144 0.000 1.278 55 A HN 0.202 nan 8.150 nan 0.000 0.416 56 D N 1.468 121.714 120.400 -0.256 0.000 2.336 56 D HA 0.415 5.055 4.640 0.000 0.000 0.249 56 D C -0.549 175.662 176.300 -0.148 0.000 1.213 56 D CA 0.515 54.421 54.000 -0.157 0.000 0.870 56 D CB 1.307 42.053 40.800 -0.090 0.000 1.076 56 D HN 0.235 nan 8.370 nan 0.000 0.483 57 V N 3.762 123.607 119.914 -0.115 0.000 2.540 57 V HA 0.481 4.601 4.120 0.000 0.000 0.302 57 V C 0.164 176.260 176.094 0.004 0.000 1.035 57 V CA -0.684 61.590 62.300 -0.044 0.000 0.873 57 V CB 1.937 33.756 31.823 -0.006 0.000 0.992 57 V HN 0.537 nan 8.190 nan 0.000 0.428 58 K N 1.431 121.849 120.400 0.029 0.000 2.579 58 K HA 0.650 4.970 4.320 0.000 0.000 0.284 58 K C -0.140 176.492 176.600 0.055 0.000 0.990 58 K CA -0.647 55.669 56.287 0.048 0.000 0.880 58 K CB 1.892 34.411 32.500 0.032 0.000 1.488 58 K HN 0.595 nan 8.250 nan 0.000 0.425 59 T N -1.047 113.545 114.554 0.063 0.000 3.332 59 T HA 0.298 4.648 4.350 0.000 0.000 0.367 59 T C 1.460 176.184 174.700 0.039 0.000 1.244 59 T CA 0.136 62.269 62.100 0.056 0.000 0.977 59 T CB -0.661 68.243 68.868 0.060 0.000 1.784 59 T HN 0.803 nan 8.240 nan 0.000 0.553 60 G N 1.554 110.368 108.800 0.023 0.000 4.046 60 G HA2 -0.300 3.660 3.960 0.000 0.000 0.427 60 G HA3 -0.300 3.660 3.960 0.000 0.000 0.427 60 G C 0.750 175.663 174.900 0.023 0.000 0.851 60 G CA 1.426 46.539 45.100 0.021 0.000 0.724 60 G HN 1.046 nan 8.290 nan 0.000 1.467 61 D N -2.508 117.904 120.400 0.020 0.000 2.489 61 D HA 0.058 4.698 4.640 0.000 0.000 0.231 61 D C 1.341 177.653 176.300 0.021 0.000 1.114 61 D CA 1.018 55.030 54.000 0.020 0.000 0.842 61 D CB 0.158 40.968 40.800 0.017 0.000 1.133 61 D HN 0.549 nan 8.370 nan 0.000 0.506 62 S N -0.293 115.418 115.700 0.019 0.000 2.949 62 S HA 0.664 5.135 4.470 0.000 0.000 0.246 62 S C -0.090 174.520 174.600 0.017 0.000 0.899 62 S CA -0.256 57.955 58.200 0.018 0.000 1.091 62 S CB 0.725 63.935 63.200 0.017 0.000 1.199 62 S HN 0.521 nan 8.310 nan 0.000 0.507 63 A N 1.364 124.194 122.820 0.017 0.000 2.601 63 A HA 0.852 5.173 4.320 0.000 0.000 0.291 63 A C -1.151 176.443 177.584 0.016 0.000 1.075 63 A CA -0.991 51.053 52.037 0.011 0.000 0.671 63 A CB 0.840 19.848 19.000 0.013 0.000 1.277 63 A HN 1.032 nan 8.150 nan 0.000 0.417 64 I N -1.402 119.175 120.570 0.011 0.000 3.042 64 I HA 0.915 5.085 4.170 0.000 0.000 0.310 64 I C -0.286 175.845 176.117 0.023 0.000 1.117 64 I CA -0.728 60.587 61.300 0.025 0.000 1.003 64 I CB 2.508 40.529 38.000 0.035 0.000 1.228 64 I HN 0.792 nan 8.210 nan 0.000 0.443 65 S N 2.637 118.354 115.700 0.028 0.000 2.538 65 S HA 0.768 5.238 4.470 0.000 0.000 0.288 65 S C -0.944 173.663 174.600 0.012 0.000 1.108 65 S CA -0.618 57.594 58.200 0.019 0.000 0.971 65 S CB 1.785 64.993 63.200 0.013 0.000 1.041 65 S HN 0.579 nan 8.310 nan 0.000 0.483 66 V N 3.052 122.971 119.914 0.009 0.000 2.326 66 V HA 0.408 4.528 4.120 0.000 0.000 0.281 66 V C -0.461 175.613 176.094 -0.033 0.000 1.015 66 V CA -0.525 61.753 62.300 -0.037 0.000 0.823 66 V CB 0.562 32.376 31.823 -0.016 0.000 1.009 66 V HN 1.083 nan 8.190 nan 0.000 0.436 67 D N 4.536 124.894 120.400 -0.070 0.000 2.751 67 D HA -0.204 4.436 4.640 0.000 0.000 0.233 67 D C 1.340 177.641 176.300 0.001 0.000 1.149 67 D CA 1.900 55.881 54.000 -0.030 0.000 0.682 67 D CB -1.061 39.755 40.800 0.026 0.000 1.068 67 D HN 1.309 nan 8.370 nan 0.000 0.429 68 G N -0.176 108.622 108.800 -0.003 0.000 2.284 68 G HA2 -0.365 3.596 3.960 0.000 0.000 0.230 68 G HA3 -0.365 3.596 3.960 0.000 0.000 0.230 68 G C 0.397 175.305 174.900 0.013 0.000 1.021 68 G CA 0.444 45.547 45.100 0.005 0.000 0.619 68 G HN 0.580 nan 8.290 nan 0.000 0.510 69 K N 1.631 122.046 120.400 0.024 0.000 2.363 69 K HA 0.494 4.814 4.320 0.000 0.000 0.289 69 K C 0.404 177.019 176.600 0.025 0.000 1.063 69 K CA -0.385 55.919 56.287 0.029 0.000 0.967 69 K CB 0.582 33.112 32.500 0.049 0.000 0.987 69 K HN 0.083 nan 8.250 nan 0.000 0.473 70 V N 6.799 126.724 119.914 0.017 0.000 2.555 70 V HA 0.203 4.323 4.120 0.000 0.000 0.286 70 V C 0.363 176.464 176.094 0.013 0.000 1.044 70 V CA -0.204 62.105 62.300 0.015 0.000 1.026 70 V CB 0.768 32.598 31.823 0.012 0.000 0.981 70 V HN 0.671 nan 8.190 nan 0.000 0.480 71 I N 4.298 124.873 120.570 0.008 0.000 2.436 71 I HA 0.393 4.563 4.170 0.000 0.000 0.289 71 I C -0.048 176.063 176.117 -0.010 0.000 1.010 71 I CA -0.968 60.330 61.300 -0.005 0.000 1.098 71 I CB 1.933 39.923 38.000 -0.017 0.000 1.266 71 I HN 0.502 nan 8.210 nan 0.000 0.434 72 K N 5.159 125.560 120.400 0.001 0.000 2.319 72 K HA 0.426 4.746 4.320 0.000 0.000 0.265 72 K C -1.180 175.421 176.600 0.003 0.000 1.000 72 K CA 0.039 56.335 56.287 0.014 0.000 0.943 72 K CB 0.935 33.459 32.500 0.040 0.000 0.950 72 K HN 0.377 nan 8.250 nan 0.000 0.485 73 V N 5.291 125.210 119.914 0.009 0.000 2.525 73 V HA 0.396 4.516 4.120 0.000 0.000 0.299 73 V C -0.653 175.458 176.094 0.028 0.000 1.034 73 V CA -0.771 61.528 62.300 -0.001 0.000 0.863 73 V CB 1.319 33.129 31.823 -0.021 0.000 0.999 73 V HN 0.710 nan 8.190 nan 0.000 0.423 74 V N 1.788 121.731 119.914 0.049 0.000 3.166 74 V HA 0.931 5.051 4.120 0.000 0.000 0.317 74 V C -0.145 175.970 176.094 0.035 0.000 1.136 74 V CA -0.720 61.601 62.300 0.034 0.000 1.035 74 V CB 2.242 34.078 31.823 0.022 0.000 1.110 74 V HN 0.733 nan 8.190 nan 0.000 0.450 75 S N 1.098 116.805 115.700 0.013 0.000 2.680 75 S HA 0.518 4.988 4.470 0.000 0.000 0.262 75 S C -1.670 172.932 174.600 0.003 0.000 1.138 75 S CA -0.380 57.835 58.200 0.026 0.000 1.072 75 S CB 0.202 63.421 63.200 0.033 0.000 1.097 75 S HN 1.081 nan 8.310 nan 0.000 0.468 76 D N 2.112 122.515 120.400 0.005 0.000 2.931 76 D HA 0.260 4.900 4.640 0.000 0.000 0.215 76 D C 0.477 176.790 176.300 0.022 0.000 1.297 76 D CA -0.424 53.566 54.000 -0.016 0.000 0.892 76 D CB 1.346 42.095 40.800 -0.084 0.000 1.642 76 D HN 0.431 nan 8.370 nan 0.000 0.560 77 R N 1.458 121.985 120.500 0.046 0.000 2.276 77 R HA 0.022 4.363 4.340 0.000 0.000 0.203 77 R C 0.540 176.912 176.300 0.120 0.000 1.017 77 R CA 0.258 56.423 56.100 0.110 0.000 1.010 77 R CB 0.174 30.532 30.300 0.097 0.000 0.900 77 R HN 0.150 nan 8.270 nan 0.000 0.469 78 N N 0.860 119.562 118.700 0.003 0.000 2.546 78 N HA 0.126 4.866 4.740 0.000 0.000 0.238 78 N C -2.180 173.200 175.510 -0.217 0.000 0.984 78 N CA -2.347 50.657 53.050 -0.076 0.000 0.935 78 N CB 1.728 40.176 38.487 -0.066 0.000 1.122 78 N HN -0.215 nan 8.380 nan 0.000 0.510 79 P HA -0.182 nan 4.420 nan 0.000 0.216 79 P C 1.504 178.548 177.300 -0.428 0.000 1.150 79 P CA 1.055 63.834 63.100 -0.536 0.000 0.843 79 P CB 0.211 31.268 31.700 -1.071 0.000 0.787 80 V N -2.395 117.318 119.914 -0.335 0.000 2.568 80 V HA -0.233 3.888 4.120 0.000 0.000 0.253 80 V C 1.351 177.316 176.094 -0.215 0.000 1.072 80 V CA 2.065 64.227 62.300 -0.229 0.000 1.084 80 V CB -1.796 29.933 31.823 -0.158 0.000 0.676 80 V HN 0.136 nan 8.190 nan 0.000 0.469 81 N N 0.124 118.684 118.700 -0.233 0.000 2.336 81 N HA 0.334 5.074 4.740 0.000 0.000 0.189 81 N C 0.141 175.472 175.510 -0.298 0.000 1.113 81 N CA -0.245 52.680 53.050 -0.209 0.000 0.858 81 N CB 0.109 38.504 38.487 -0.153 0.000 0.970 81 N HN 0.445 nan 8.380 nan 0.000 0.471 82 L N 2.137 123.075 121.223 -0.476 0.000 2.397 82 L HA 0.202 4.542 4.340 0.000 0.000 0.271 82 L C -1.498 174.959 176.870 -0.689 0.000 1.148 82 L CA -1.465 52.890 54.840 -0.808 0.000 0.825 82 L CB 0.512 41.674 42.059 -1.495 0.000 1.117 82 L HN -0.089 nan 8.230 nan 0.000 0.456 83 P HA -0.031 nan 4.420 nan 0.000 0.235 83 P C 0.547 177.956 177.300 0.181 0.000 1.725 83 P CA 0.157 63.175 63.100 -0.137 0.000 0.894 83 P CB -0.184 31.484 31.700 -0.054 0.000 1.704 84 W N 0.551 121.862 121.300 0.018 0.000 2.378 84 W HA -0.070 4.590 4.660 0.000 0.000 0.313 84 W C 2.525 179.055 176.519 0.018 0.000 1.197 84 W CA 0.545 57.902 57.345 0.020 0.000 1.304 84 W CB -1.083 28.399 29.460 0.037 0.000 1.148 84 W HN 0.120 nan 8.180 nan 0.000 0.494 85 G N 0.886 109.848 108.800 0.270 0.000 2.459 85 G HA2 -0.298 3.663 3.960 0.000 0.000 0.217 85 G HA3 -0.298 3.663 3.960 0.000 0.000 0.217 85 G C 1.011 175.983 174.900 0.121 0.000 1.183 85 G CA 1.632 46.827 45.100 0.157 0.000 0.776 85 G HN 0.128 nan 8.290 nan 0.000 0.552 86 D N 0.453 120.914 120.400 0.102 0.000 2.182 86 D HA -0.073 4.567 4.640 0.000 0.000 0.201 86 D C 2.426 178.778 176.300 0.087 0.000 0.986 86 D CA 0.870 54.915 54.000 0.075 0.000 0.847 86 D CB -0.205 40.625 40.800 0.049 0.000 0.942 86 D HN 0.363 nan 8.370 nan 0.000 0.467 87 M N -0.891 118.788 119.600 0.132 0.000 2.502 87 M HA 0.153 4.633 4.480 0.000 0.000 0.243 87 M C 1.050 177.395 176.300 0.074 0.000 1.130 87 M CA 0.465 55.833 55.300 0.113 0.000 1.055 87 M CB 0.691 33.393 32.600 0.170 0.000 1.457 87 M HN 0.058 nan 8.290 nan 0.000 0.488 88 G N 1.821 110.671 108.800 0.083 0.000 2.176 88 G HA2 -0.204 3.756 3.960 0.000 0.000 0.252 88 G HA3 -0.204 3.756 3.960 0.000 0.000 0.252 88 G C -0.007 174.897 174.900 0.007 0.000 1.024 88 G CA -0.477 44.652 45.100 0.048 0.000 0.755 88 G HN 0.358 nan 8.290 nan 0.000 0.507 89 I N 1.301 121.874 120.570 0.004 0.000 2.742 89 I HA 0.050 4.221 4.170 0.000 0.000 0.287 89 I C 1.152 177.202 176.117 -0.111 0.000 1.186 89 I CA 0.127 61.352 61.300 -0.125 0.000 1.417 89 I CB 0.393 38.209 38.000 -0.306 0.000 1.377 89 I HN 0.124 nan 8.210 nan 0.000 0.556 90 D N 4.916 125.211 120.400 -0.175 0.000 2.144 90 D HA 0.020 4.660 4.640 0.000 0.000 0.207 90 D C 0.499 176.767 176.300 -0.054 0.000 0.970 90 D CA 1.131 55.035 54.000 -0.160 0.000 0.853 90 D CB 0.398 40.858 40.800 -0.568 0.000 1.007 90 D HN 0.292 nan 8.370 nan 0.000 0.469 91 L N 0.952 122.073 121.223 -0.169 0.000 2.381 91 L HA 0.356 4.696 4.340 0.000 0.000 0.274 91 L C -1.259 175.448 176.870 -0.272 0.000 0.988 91 L CA -0.698 54.067 54.840 -0.125 0.000 0.824 91 L CB 2.294 44.318 42.059 -0.058 0.000 1.263 91 L HN -0.331 nan 8.230 nan 0.000 0.410 92 V N 6.138 125.866 119.914 -0.310 0.000 2.394 92 V HA 0.409 4.529 4.120 0.000 0.000 0.282 92 V C 0.038 175.929 176.094 -0.338 0.000 1.031 92 V CA -0.586 61.437 62.300 -0.462 0.000 0.881 92 V CB 1.564 32.985 31.823 -0.671 0.000 0.982 92 V HN 0.489 nan 8.190 nan 0.000 0.451 93 I N 4.399 124.756 120.570 -0.354 0.000 2.294 93 I HA 0.256 4.427 4.170 0.000 0.000 0.295 93 I C 0.636 176.627 176.117 -0.210 0.000 1.098 93 I CA -0.247 60.851 61.300 -0.336 0.000 1.277 93 I CB 0.573 38.215 38.000 -0.596 0.000 1.434 93 I HN 0.581 nan 8.210 nan 0.000 0.498 94 E N 5.219 125.356 120.200 -0.105 0.000 2.029 94 E HA 0.303 4.654 4.350 0.000 0.000 0.276 94 E C 0.794 177.438 176.600 0.072 0.000 1.163 94 E CA -0.035 56.388 56.400 0.039 0.000 0.909 94 E CB 1.046 30.831 29.700 0.142 0.000 1.046 94 E HN 0.719 nan 8.360 nan 0.000 0.406 95 G N 2.277 111.130 108.800 0.089 0.000 4.250 95 G HA2 -0.022 3.939 3.960 0.000 0.000 0.295 95 G HA3 -0.022 3.939 3.960 0.000 0.000 0.295 95 G C 1.004 175.974 174.900 0.116 0.000 1.081 95 G CA 0.165 45.321 45.100 0.093 0.000 0.854 95 G HN 0.484 nan 8.290 nan 0.000 0.524 96 T N -3.851 110.792 114.554 0.148 0.000 3.044 96 T HA 0.315 4.665 4.350 0.000 0.000 0.255 96 T C 2.093 176.814 174.700 0.034 0.000 1.073 96 T CA 1.156 63.328 62.100 0.121 0.000 1.125 96 T CB 0.160 69.143 68.868 0.192 0.000 0.908 96 T HN 1.234 nan 8.240 nan 0.000 0.480 97 G N 0.809 109.629 108.800 0.033 0.000 2.179 97 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 97 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 97 G C 0.926 175.770 174.900 -0.093 0.000 0.977 97 G CA 0.752 45.844 45.100 -0.013 0.000 0.641 97 G HN 1.441 nan 8.290 nan 0.000 0.533 98 V N -3.920 115.865 119.914 -0.214 0.000 3.661 98 V HA 0.660 4.780 4.120 0.000 0.000 0.271 98 V C 0.809 176.532 176.094 -0.618 0.000 1.315 98 V CA 0.381 62.407 62.300 -0.457 0.000 1.072 98 V CB -0.180 31.249 31.823 -0.657 0.000 0.830 98 V HN 0.305 nan 8.190 nan 0.000 0.443 99 F N 2.024 122.009 119.950 0.058 0.000 2.389 99 F HA 0.572 5.099 4.527 0.000 0.000 0.327 99 F C 1.011 176.854 175.800 0.072 0.000 1.204 99 F CA -0.568 57.467 58.000 0.059 0.000 1.209 99 F CB 1.308 40.354 39.000 0.076 0.000 1.460 99 F HN 0.028 nan 8.300 nan 0.000 0.537 100 V N -2.920 117.076 119.914 0.136 0.000 3.621 100 V HA 0.189 4.309 4.120 0.000 0.000 0.285 100 V C 0.419 176.569 176.094 0.094 0.000 1.346 100 V CA 0.049 62.413 62.300 0.107 0.000 1.104 100 V CB -0.562 31.294 31.823 0.054 0.000 0.913 100 V HN 0.331 nan 8.190 nan 0.000 0.432 101 D N -0.321 120.140 120.400 0.101 0.000 2.487 101 D HA 0.300 4.940 4.640 0.000 0.000 0.262 101 D C 1.165 177.519 176.300 0.090 0.000 1.130 101 D CA -0.909 53.137 54.000 0.077 0.000 1.038 101 D CB 1.091 41.926 40.800 0.058 0.000 1.142 101 D HN -0.078 nan 8.370 nan 0.000 0.575 102 R N -0.453 120.087 120.500 0.066 0.000 2.081 102 R HA -0.095 4.245 4.340 0.000 0.000 0.235 102 R C 1.265 177.602 176.300 0.062 0.000 1.131 102 R CA 1.767 57.904 56.100 0.062 0.000 0.960 102 R CB -0.259 30.067 30.300 0.042 0.000 0.856 102 R HN 0.581 nan 8.270 nan 0.000 0.436 103 D N -0.413 120.021 120.400 0.057 0.000 2.097 103 D HA -0.123 4.517 4.640 0.000 0.000 0.195 103 D C 1.882 178.219 176.300 0.062 0.000 0.989 103 D CA 1.492 55.521 54.000 0.048 0.000 0.827 103 D CB -0.775 40.051 40.800 0.044 0.000 0.966 103 D HN 0.335 nan 8.370 nan 0.000 0.456 104 G N 1.125 110.000 108.800 0.125 0.000 2.434 104 G HA2 -0.122 3.838 3.960 0.000 0.000 0.214 104 G HA3 -0.122 3.838 3.960 0.000 0.000 0.214 104 G C 1.811 176.772 174.900 0.103 0.000 1.202 104 G CA 1.539 46.778 45.100 0.231 0.000 0.788 104 G HN 0.433 nan 8.290 nan 0.000 0.539 105 A N 0.822 123.749 122.820 0.179 0.000 1.978 105 A HA 0.121 4.442 4.320 0.000 0.000 0.220 105 A C 2.664 180.319 177.584 0.118 0.000 1.170 105 A CA 2.092 54.248 52.037 0.198 0.000 0.636 105 A CB -1.043 18.082 19.000 0.208 0.000 0.810 105 A HN 0.606 nan 8.150 nan 0.000 0.448 106 G N -0.241 108.597 108.800 0.064 0.000 2.462 106 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 106 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 106 G C 1.547 176.443 174.900 -0.006 0.000 1.121 106 G CA 1.037 46.164 45.100 0.045 0.000 0.758 106 G HN 0.618 nan 8.290 nan 0.000 0.559 107 K N -0.268 120.059 120.400 -0.123 0.000 2.218 107 K HA -0.143 4.177 4.320 0.000 0.000 0.205 107 K C 2.075 178.559 176.600 -0.193 0.000 1.046 107 K CA 1.164 57.312 56.287 -0.231 0.000 0.933 107 K CB -0.213 32.017 32.500 -0.450 0.000 0.728 107 K HN 0.391 nan 8.250 nan 0.000 0.454 108 H N 0.363 119.432 119.070 -0.002 0.000 2.462 108 H HA -0.002 4.554 4.556 0.000 0.000 0.292 108 H C 2.084 177.526 175.328 0.191 0.000 1.049 108 H CA 0.907 57.057 56.048 0.170 0.000 1.334 108 H CB 0.065 29.968 29.762 0.235 0.000 1.404 108 H HN 0.161 nan 8.280 nan 0.000 0.544 109 L N 0.295 121.641 121.223 0.205 0.000 2.095 109 L HA -0.139 4.201 4.340 0.000 0.000 0.204 109 L C 2.576 179.507 176.870 0.103 0.000 1.080 109 L CA 0.821 55.749 54.840 0.147 0.000 0.759 109 L CB -0.439 41.677 42.059 0.095 0.000 0.914 109 L HN 0.155 nan 8.230 nan 0.000 0.439 110 Q N 0.257 120.087 119.800 0.050 0.000 2.152 110 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 110 Q C 2.264 178.273 176.000 0.016 0.000 0.985 110 Q CA 1.739 57.550 55.803 0.014 0.000 0.863 110 Q CB -0.307 28.413 28.738 -0.030 0.000 0.904 110 Q HN 0.569 nan 8.270 nan 0.000 0.422 111 A N -0.387 122.447 122.820 0.025 0.000 2.209 111 A HA 0.190 4.510 4.320 0.000 0.000 0.212 111 A C 1.541 179.191 177.584 0.110 0.000 1.158 111 A CA 1.088 53.123 52.037 -0.003 0.000 0.742 111 A CB -0.151 18.765 19.000 -0.140 0.000 0.790 111 A HN 0.515 nan 8.150 nan 0.000 0.472 112 G N -2.685 106.216 108.800 0.168 0.000 2.192 112 G HA2 0.183 4.143 3.960 0.000 0.000 0.193 112 G HA3 0.183 4.143 3.960 0.000 0.000 0.193 112 G C 0.347 175.383 174.900 0.227 0.000 0.999 112 G CA 0.060 45.269 45.100 0.182 0.000 0.659 112 G HN 1.463 nan 8.290 nan 0.000 0.503 113 A N 0.268 123.267 122.820 0.298 0.000 2.388 113 A HA 0.706 5.026 4.320 0.000 0.000 0.257 113 A C 1.223 178.893 177.584 0.143 0.000 1.095 113 A CA 0.806 52.950 52.037 0.178 0.000 0.791 113 A CB 0.427 19.486 19.000 0.099 0.000 1.029 113 A HN 0.345 nan 8.150 nan 0.000 0.489 114 K N 0.431 120.916 120.400 0.141 0.000 2.228 114 K HA 0.042 4.362 4.320 0.000 0.000 0.202 114 K C 0.600 177.281 176.600 0.135 0.000 1.051 114 K CA 1.035 57.426 56.287 0.174 0.000 0.960 114 K CB 0.143 32.845 32.500 0.336 0.000 0.743 114 K HN 0.626 nan 8.250 nan 0.000 0.458 115 K N 0.453 120.940 120.400 0.145 0.000 2.551 115 K HA 0.324 4.644 4.320 0.000 0.000 0.269 115 K C -1.869 174.763 176.600 0.054 0.000 0.949 115 K CA -0.584 55.766 56.287 0.105 0.000 0.849 115 K CB 2.403 35.006 32.500 0.171 0.000 1.411 115 K HN -0.243 nan 8.250 nan 0.000 0.432 116 V N 3.568 123.515 119.914 0.054 0.000 2.656 116 V HA 0.499 4.619 4.120 0.000 0.000 0.307 116 V C -0.827 175.287 176.094 0.034 0.000 1.051 116 V CA -0.935 61.375 62.300 0.017 0.000 0.893 116 V CB 1.711 33.580 31.823 0.077 0.000 0.999 116 V HN 0.693 nan 8.190 nan 0.000 0.426 117 L N 5.764 126.978 121.223 -0.015 0.000 2.345 117 L HA 0.618 4.958 4.340 0.000 0.000 0.274 117 L C -0.745 176.127 176.870 0.003 0.000 0.999 117 L CA -0.390 54.449 54.840 -0.002 0.000 0.849 117 L CB 0.934 42.960 42.059 -0.054 0.000 1.220 117 L HN 0.584 nan 8.230 nan 0.000 0.422 118 I N 3.536 124.142 120.570 0.059 0.000 2.471 118 I HA 0.082 4.252 4.170 0.000 0.000 0.286 118 I C 1.132 177.313 176.117 0.106 0.000 1.079 118 I CA -0.098 61.254 61.300 0.085 0.000 1.398 118 I CB 1.474 39.537 38.000 0.106 0.000 1.403 118 I HN 0.596 nan 8.210 nan 0.000 0.530 119 T N 3.263 117.889 114.554 0.120 0.000 3.607 119 T HA 0.667 5.017 4.350 0.000 0.000 0.225 119 T C -0.030 174.801 174.700 0.218 0.000 0.904 119 T CA -0.339 61.903 62.100 0.236 0.000 0.962 119 T CB -0.405 68.601 68.868 0.230 0.000 1.221 119 T HN 0.789 nan 8.240 nan 0.000 0.641 120 A N 1.200 124.123 122.820 0.173 0.000 2.522 120 A HA 0.707 5.027 4.320 0.000 0.000 0.291 120 A C -3.005 174.626 177.584 0.079 0.000 1.039 120 A CA -1.449 50.638 52.037 0.083 0.000 0.643 120 A CB 0.109 19.129 19.000 0.033 0.000 1.310 120 A HN 0.260 nan 8.150 nan 0.000 0.436 121 P HA 0.223 nan 4.420 nan 0.000 0.313 121 P C -0.622 176.699 177.300 0.034 0.000 1.332 121 P CA 0.166 63.285 63.100 0.033 0.000 0.777 121 P CB 0.326 32.033 31.700 0.011 0.000 1.599 122 K N -0.702 119.713 120.400 0.026 0.000 2.498 122 K HA 0.564 4.884 4.320 0.000 0.000 0.254 122 K C 0.111 176.720 176.600 0.016 0.000 0.933 122 K CA 0.134 56.431 56.287 0.016 0.000 0.806 122 K CB 1.604 34.115 32.500 0.018 0.000 1.301 122 K HN 0.757 nan 8.250 nan 0.000 0.432 123 G N 2.635 111.439 108.800 0.008 0.000 2.584 123 G HA2 -0.275 3.685 3.960 0.000 0.000 0.229 123 G HA3 -0.275 3.685 3.960 0.000 0.000 0.229 123 G C -0.740 174.160 174.900 0.001 0.000 1.320 123 G CA 0.039 45.142 45.100 0.006 0.000 0.891 123 G HN 0.612 nan 8.290 nan 0.000 0.573 124 D N 0.879 121.280 120.400 0.002 0.000 2.551 124 D HA 0.474 5.114 4.640 0.000 0.000 0.223 124 D C 0.430 176.730 176.300 -0.001 0.000 1.144 124 D CA 0.076 54.074 54.000 -0.004 0.000 1.025 124 D CB -0.597 40.201 40.800 -0.003 0.000 1.085 124 D HN 0.531 nan 8.370 nan 0.000 0.506 125 I N 3.394 123.960 120.570 -0.008 0.000 2.439 125 I HA 0.283 4.454 4.170 0.000 0.000 0.285 125 I C -2.090 173.999 176.117 -0.046 0.000 1.021 125 I CA -2.444 58.855 61.300 -0.001 0.000 1.091 125 I CB 2.077 40.090 38.000 0.022 0.000 1.242 125 I HN 0.079 nan 8.210 nan 0.000 0.439 126 P HA 0.022 nan 4.420 nan 0.000 0.260 126 P C -0.688 176.389 177.300 -0.373 0.000 1.185 126 P CA 0.388 63.355 63.100 -0.221 0.000 0.763 126 P CB 0.300 31.957 31.700 -0.071 0.000 0.776 127 T N 3.901 118.163 114.554 -0.486 0.000 2.824 127 T HA 0.497 4.847 4.350 0.000 0.000 0.280 127 T C -0.613 173.760 174.700 -0.543 0.000 0.995 127 T CA -0.106 61.782 62.100 -0.354 0.000 1.009 127 T CB 0.346 69.119 68.868 -0.158 0.000 0.955 127 T HN 0.133 nan 8.240 nan 0.000 0.452 128 Y N 0.567 120.891 120.300 0.040 0.000 2.512 128 Y HA 0.643 5.194 4.550 0.000 0.000 0.348 128 Y C -0.420 175.486 175.900 0.010 0.000 0.990 128 Y CA -1.203 56.914 58.100 0.029 0.000 1.033 128 Y CB 1.855 40.333 38.460 0.031 0.000 1.259 128 Y HN 0.299 nan 8.280 nan 0.000 0.461 129 V N 3.175 123.189 119.914 0.167 0.000 2.524 129 V HA 0.283 4.403 4.120 0.000 0.000 0.297 129 V C -0.659 175.474 176.094 0.066 0.000 1.035 129 V CA -1.048 61.301 62.300 0.082 0.000 0.867 129 V CB 1.699 33.550 31.823 0.046 0.000 1.004 129 V HN 0.597 nan 8.190 nan 0.000 0.426 130 V N 4.910 124.841 119.914 0.028 0.000 2.540 130 V HA 0.415 4.535 4.120 0.000 0.000 0.297 130 V C 1.475 177.579 176.094 0.016 0.000 1.024 130 V CA 1.800 64.105 62.300 0.009 0.000 1.105 130 V CB 0.412 32.219 31.823 -0.027 0.000 0.938 130 V HN 1.319 nan 8.190 nan 0.000 0.482 131 G N 3.428 112.241 108.800 0.022 0.000 2.194 131 G HA2 -0.207 3.753 3.960 0.000 0.000 0.236 131 G HA3 -0.207 3.753 3.960 0.000 0.000 0.236 131 G C 0.319 175.239 174.900 0.033 0.000 0.987 131 G CA 0.241 45.357 45.100 0.027 0.000 0.635 131 G HN 0.657 nan 8.290 nan 0.000 0.520 132 V N 0.193 120.130 119.914 0.039 0.000 3.029 132 V HA 0.263 4.383 4.120 0.000 0.000 0.230 132 V C 1.370 177.498 176.094 0.056 0.000 1.254 132 V CA 1.829 64.152 62.300 0.039 0.000 1.276 132 V CB 0.395 32.234 31.823 0.026 0.000 1.080 132 V HN 0.751 nan 8.190 nan 0.000 0.495 133 N N -0.063 118.692 118.700 0.092 0.000 2.286 133 N HA -0.002 4.738 4.740 0.000 0.000 0.245 133 N C 1.177 176.814 175.510 0.212 0.000 1.363 133 N CA 0.275 53.406 53.050 0.134 0.000 0.822 133 N CB 0.277 38.845 38.487 0.135 0.000 1.345 133 N HN 0.356 nan 8.380 nan 0.000 0.494 134 E N 1.717 121.999 120.200 0.136 0.000 2.268 134 E HA -0.211 4.139 4.350 0.000 0.000 0.195 134 E C 0.792 177.398 176.600 0.011 0.000 0.995 134 E CA 1.098 57.528 56.400 0.049 0.000 0.836 134 E CB -0.175 29.512 29.700 -0.021 0.000 0.763 134 E HN 0.593 nan 8.360 nan 0.000 0.491 135 E N 0.441 120.671 120.200 0.051 0.000 2.401 135 E HA -0.057 4.293 4.350 0.000 0.000 0.199 135 E C 1.720 178.354 176.600 0.056 0.000 1.023 135 E CA 0.766 57.191 56.400 0.042 0.000 0.859 135 E CB -0.169 29.554 29.700 0.038 0.000 0.780 135 E HN 0.509 nan 8.360 nan 0.000 0.523 136 G N 0.170 109.040 108.800 0.117 0.000 2.985 136 G HA2 -0.147 3.813 3.960 0.000 0.000 0.209 136 G HA3 -0.147 3.813 3.960 0.000 0.000 0.209 136 G C 0.156 175.148 174.900 0.154 0.000 1.165 136 G CA -0.374 44.828 45.100 0.170 0.000 0.776 136 G HN 0.182 nan 8.290 nan 0.000 0.541 137 Y N 2.985 123.145 120.300 -0.234 0.000 2.497 137 Y HA 0.407 4.957 4.550 0.000 0.000 0.334 137 Y C 0.454 176.268 175.900 -0.143 0.000 1.199 137 Y CA -0.213 57.604 58.100 -0.472 0.000 1.425 137 Y CB 0.834 38.807 38.460 -0.811 0.000 1.291 137 Y HN 0.043 nan 8.280 nan 0.000 0.562 138 T N 2.205 116.147 114.554 -1.021 0.000 2.909 138 T HA 0.187 4.537 4.350 0.000 0.000 0.299 138 T C 0.504 174.637 174.700 -0.944 0.000 1.073 138 T CA -0.743 60.920 62.100 -0.728 0.000 0.999 138 T CB 1.137 69.824 68.868 -0.302 0.000 1.098 138 T HN 0.923 nan 8.240 nan 0.000 0.477 139 H N 1.359 120.040 119.070 -0.647 0.000 2.489 139 H HA -0.069 4.488 4.556 0.000 0.000 0.295 139 H C 2.157 177.270 175.328 -0.357 0.000 1.082 139 H CA 1.291 57.058 56.048 -0.468 0.000 1.295 139 H CB 0.036 29.570 29.762 -0.380 0.000 1.380 139 H HN 0.823 nan 8.280 nan 0.000 0.548 140 A N 0.527 123.192 122.820 -0.258 0.000 2.070 140 A HA -0.109 4.212 4.320 0.000 0.000 0.220 140 A C 0.690 178.169 177.584 -0.175 0.000 1.159 140 A CA 0.642 52.557 52.037 -0.203 0.000 0.656 140 A CB -0.092 18.830 19.000 -0.130 0.000 0.800 140 A HN 0.315 nan 8.150 nan 0.000 0.453 141 D N 0.814 121.114 120.400 -0.166 0.000 2.363 141 D HA 0.132 4.773 4.640 0.000 0.000 0.263 141 D C 1.433 177.723 176.300 -0.018 0.000 1.258 141 D CA 1.019 55.003 54.000 -0.026 0.000 0.907 141 D CB 1.111 41.983 40.800 0.120 0.000 1.107 141 D HN 0.473 nan 8.370 nan 0.000 0.495 142 T N -0.045 114.501 114.554 -0.014 0.000 3.014 142 T HA 0.077 4.427 4.350 0.000 0.000 0.263 142 T C 1.103 175.835 174.700 0.054 0.000 1.078 142 T CA 0.363 62.459 62.100 -0.008 0.000 1.135 142 T CB 0.357 69.221 68.868 -0.007 0.000 0.895 142 T HN 0.308 nan 8.240 nan 0.000 0.480 143 I N 2.507 123.124 120.570 0.079 0.000 2.468 143 I HA 0.521 4.691 4.170 0.000 0.000 0.285 143 I C -0.626 175.570 176.117 0.132 0.000 1.039 143 I CA -1.377 59.983 61.300 0.101 0.000 1.074 143 I CB 2.067 40.120 38.000 0.088 0.000 1.228 143 I HN 0.268 nan 8.210 nan 0.000 0.436 144 I N 1.888 122.552 120.570 0.156 0.000 2.957 144 I HA 0.791 4.961 4.170 0.000 0.000 0.310 144 I C -0.514 175.686 176.117 0.138 0.000 1.063 144 I CA -0.615 60.804 61.300 0.199 0.000 1.033 144 I CB 2.288 40.495 38.000 0.345 0.000 1.230 144 I HN 0.492 nan 8.210 nan 0.000 0.447 145 S N 1.659 117.435 115.700 0.126 0.000 2.521 145 S HA 0.382 4.853 4.470 0.000 0.000 0.295 145 S C -0.251 174.421 174.600 0.121 0.000 1.098 145 S CA -0.630 57.630 58.200 0.100 0.000 0.999 145 S CB 1.408 64.642 63.200 0.057 0.000 1.034 145 S HN 0.788 nan 8.310 nan 0.000 0.483 146 N N 3.017 121.799 118.700 0.136 0.000 2.295 146 N HA 0.469 5.209 4.740 0.000 0.000 0.221 146 N C 0.453 176.090 175.510 0.211 0.000 1.129 146 N CA 0.706 53.834 53.050 0.130 0.000 0.836 146 N CB -0.040 38.462 38.487 0.026 0.000 1.040 146 N HN 1.057 nan 8.380 nan 0.000 0.494 147 A N -0.748 122.172 122.820 0.167 0.000 6.359 147 A HA -0.170 4.150 4.320 0.000 0.000 0.256 147 A C 0.440 178.142 177.584 0.197 0.000 2.122 147 A CA 0.602 52.723 52.037 0.139 0.000 0.707 147 A CB -2.006 17.056 19.000 0.104 0.000 1.048 147 A HN 0.786 nan 8.150 nan 0.000 0.373 148 S N -1.449 114.308 115.700 0.095 0.000 2.730 148 S HA 0.493 4.963 4.470 0.000 0.000 0.284 148 S C 1.582 176.188 174.600 0.010 0.000 1.153 148 S CA 0.266 58.453 58.200 -0.021 0.000 0.995 148 S CB 0.795 63.977 63.200 -0.031 0.000 1.058 148 S HN 2.409 nan 8.310 nan 0.000 0.552 149 C N -0.192 119.024 119.300 -0.141 0.000 2.432 149 C HA -0.016 4.445 4.460 0.000 0.000 0.277 149 C C 2.553 177.579 174.990 0.059 0.000 1.249 149 C CA 1.284 60.359 59.018 0.095 0.000 1.725 149 C CB -2.300 25.554 27.740 0.190 0.000 2.028 149 C HN 0.891 nan 8.230 nan 0.000 0.477 150 T N 1.225 115.812 114.554 0.056 0.000 2.788 150 T HA -0.113 4.238 4.350 0.000 0.000 0.268 150 T C 1.834 176.419 174.700 -0.192 0.000 1.044 150 T CA 2.291 64.296 62.100 -0.158 0.000 1.139 150 T CB -0.633 68.273 68.868 0.064 0.000 0.867 150 T HN 0.719 nan 8.240 nan 0.000 0.454 151 T N 1.944 116.452 114.554 -0.075 0.000 2.867 151 T HA -0.051 4.299 4.350 0.000 0.000 0.268 151 T C 1.880 176.535 174.700 -0.074 0.000 1.057 151 T CA 1.030 63.088 62.100 -0.071 0.000 1.136 151 T CB -0.343 68.514 68.868 -0.017 0.000 0.874 151 T HN 0.383 nan 8.240 nan 0.000 0.466 152 N N -0.111 118.577 118.700 -0.020 0.000 2.409 152 N HA 0.001 4.741 4.740 0.000 0.000 0.179 152 N C 1.883 177.348 175.510 -0.074 0.000 1.032 152 N CA 0.438 53.492 53.050 0.006 0.000 0.898 152 N CB -0.172 38.396 38.487 0.135 0.000 0.971 152 N HN 0.404 nan 8.380 nan 0.000 0.441 153 C N -0.691 118.470 119.300 -0.231 0.000 2.519 153 C HA 0.236 4.696 4.460 0.000 0.000 0.281 153 C C 2.288 177.182 174.990 -0.160 0.000 1.331 153 C CA -0.017 58.836 59.018 -0.275 0.000 1.725 153 C CB -0.982 26.244 27.740 -0.857 0.000 2.079 153 C HN 0.387 nan 8.230 nan 0.000 0.496 154 L N 2.093 123.142 121.223 -0.289 0.000 2.023 154 L HA 0.198 4.538 4.340 0.000 0.000 0.205 154 L C 2.805 179.305 176.870 -0.616 0.000 1.073 154 L CA 2.402 56.927 54.840 -0.525 0.000 0.745 154 L CB -1.077 40.756 42.059 -0.377 0.000 0.900 154 L HN 0.373 nan 8.230 nan 0.000 0.435 155 A N 0.156 122.788 122.820 -0.313 0.000 1.884 155 A HA -0.205 4.115 4.320 0.000 0.000 0.219 155 A C 0.053 177.537 177.584 -0.166 0.000 1.197 155 A CA 2.414 54.325 52.037 -0.211 0.000 0.637 155 A CB -2.205 16.733 19.000 -0.104 0.000 0.827 155 A HN 0.419 nan 8.150 nan 0.000 0.450 156 P HA -0.175 nan 4.420 nan 0.000 0.215 156 P C 1.414 178.756 177.300 0.069 0.000 1.157 156 P CA 1.647 64.749 63.100 0.002 0.000 0.868 156 P CB -0.239 31.485 31.700 0.040 0.000 0.788 157 F N -2.656 117.267 119.950 -0.046 0.000 2.664 157 F HA 0.119 4.646 4.527 0.000 0.000 0.296 157 F C 1.584 177.474 175.800 0.150 0.000 1.125 157 F CA 0.276 58.276 58.000 -0.001 0.000 1.444 157 F CB -1.489 37.265 39.000 -0.410 0.000 1.114 157 F HN -0.315 nan 8.300 nan 0.000 0.576 158 V N 1.290 121.005 119.914 -0.332 0.000 2.453 158 V HA -0.223 3.897 4.120 0.000 0.000 0.247 158 V C 2.678 178.779 176.094 0.011 0.000 1.048 158 V CA 2.054 64.250 62.300 -0.174 0.000 1.049 158 V CB -0.614 31.035 31.823 -0.291 0.000 0.672 158 V HN 0.429 nan 8.190 nan 0.000 0.457 159 K N 0.049 120.453 120.400 0.005 0.000 2.063 159 K HA -0.171 4.149 4.320 0.000 0.000 0.208 159 K C 2.013 178.666 176.600 0.090 0.000 1.048 159 K CA 1.786 58.097 56.287 0.039 0.000 0.928 159 K CB -0.156 32.363 32.500 0.032 0.000 0.713 159 K HN 0.340 nan 8.250 nan 0.000 0.442 160 V N 1.635 121.654 119.914 0.175 0.000 2.358 160 V HA -0.238 3.882 4.120 0.000 0.000 0.246 160 V C 2.328 178.524 176.094 0.170 0.000 1.047 160 V CA 1.530 63.945 62.300 0.192 0.000 1.035 160 V CB -0.383 31.658 31.823 0.364 0.000 0.658 160 V HN 0.316 nan 8.190 nan 0.000 0.452 161 L N 0.078 121.478 121.223 0.297 0.000 2.046 161 L HA -0.215 4.125 4.340 0.000 0.000 0.208 161 L C 2.379 179.378 176.870 0.214 0.000 1.077 161 L CA 2.022 57.057 54.840 0.324 0.000 0.747 161 L CB -0.584 41.688 42.059 0.355 0.000 0.896 161 L HN 0.391 nan 8.230 nan 0.000 0.432 162 D N -0.622 119.852 120.400 0.123 0.000 2.144 162 D HA -0.180 4.460 4.640 0.000 0.000 0.200 162 D C 2.268 178.581 176.300 0.022 0.000 0.978 162 D CA 1.157 55.199 54.000 0.070 0.000 0.833 162 D CB 0.164 40.989 40.800 0.041 0.000 0.961 162 D HN 0.297 nan 8.370 nan 0.000 0.470 163 Q N -0.615 119.181 119.800 -0.005 0.000 2.083 163 Q HA -0.077 4.263 4.340 0.000 0.000 0.198 163 Q C 1.886 177.800 176.000 -0.143 0.000 0.969 163 Q CA 0.932 56.702 55.803 -0.054 0.000 0.838 163 Q CB 0.102 28.814 28.738 -0.043 0.000 0.900 163 Q HN 0.029 nan 8.270 nan 0.000 0.436 164 K N -0.593 119.650 120.400 -0.263 0.000 2.243 164 K HA 0.013 4.333 4.320 0.000 0.000 0.201 164 K C 0.765 176.854 176.600 -0.851 0.000 1.051 164 K CA 0.939 56.837 56.287 -0.649 0.000 0.970 164 K CB 0.418 32.302 32.500 -1.026 0.000 0.755 164 K HN 0.095 nan 8.250 nan 0.000 0.465 165 F N -1.574 118.355 119.950 -0.036 0.000 2.876 165 F HA 0.348 4.875 4.527 0.000 0.000 0.344 165 F C 0.387 176.179 175.800 -0.015 0.000 1.029 165 F CA -0.131 57.849 58.000 -0.033 0.000 1.154 165 F CB 0.790 39.762 39.000 -0.047 0.000 1.040 165 F HN -0.075 nan 8.300 nan 0.000 0.576 166 G N 2.733 111.617 108.800 0.140 0.000 3.414 166 G HA2 -0.239 3.721 3.960 0.000 0.000 0.504 166 G HA3 -0.239 3.721 3.960 0.000 0.000 0.504 166 G C -0.502 174.453 174.900 0.093 0.000 0.936 166 G CA -0.715 44.437 45.100 0.087 0.000 0.748 166 G HN 0.243 nan 8.290 nan 0.000 0.408 167 I N 3.286 123.900 120.570 0.074 0.000 2.396 167 I HA 0.187 4.357 4.170 0.000 0.000 0.289 167 I C 1.795 177.934 176.117 0.036 0.000 1.056 167 I CA -0.574 60.760 61.300 0.058 0.000 1.365 167 I CB 0.783 38.812 38.000 0.048 0.000 1.407 167 I HN 0.488 nan 8.210 nan 0.000 0.509 168 I N 5.875 126.464 120.570 0.031 0.000 2.296 168 I HA -0.029 4.141 4.170 0.000 0.000 0.242 168 I C 0.913 177.039 176.117 0.015 0.000 1.087 168 I CA 0.929 62.242 61.300 0.021 0.000 1.393 168 I CB -0.053 37.959 38.000 0.020 0.000 1.093 168 I HN 0.616 nan 8.210 nan 0.000 0.421 169 K N 0.554 120.963 120.400 0.014 0.000 2.658 169 K HA 0.630 4.950 4.320 0.000 0.000 0.293 169 K C -1.081 175.525 176.600 0.010 0.000 1.026 169 K CA -0.654 55.639 56.287 0.009 0.000 0.871 169 K CB 2.046 34.549 32.500 0.006 0.000 1.524 169 K HN 0.070 nan 8.250 nan 0.000 0.400 170 G N -0.280 108.523 108.800 0.006 0.000 2.523 170 G HA2 0.481 4.441 3.960 0.000 0.000 0.291 170 G HA3 0.481 4.441 3.960 0.000 0.000 0.291 170 G C -1.829 173.072 174.900 0.002 0.000 1.450 170 G CA -0.258 44.847 45.100 0.008 0.000 0.790 170 G HN 0.638 nan 8.290 nan 0.000 0.496 171 T N -0.133 114.425 114.554 0.006 0.000 2.903 171 T HA 0.693 5.043 4.350 0.000 0.000 0.299 171 T C -0.562 174.142 174.700 0.006 0.000 1.093 171 T CA -0.579 61.523 62.100 0.002 0.000 1.002 171 T CB 1.437 70.307 68.868 0.003 0.000 1.127 171 T HN 1.224 nan 8.240 nan 0.000 0.488 172 M N 2.511 122.113 119.600 0.002 0.000 2.501 172 M HA 0.642 5.122 4.480 0.000 0.000 0.293 172 M C -1.887 174.419 176.300 0.010 0.000 1.192 172 M CA -0.332 54.973 55.300 0.008 0.000 0.886 172 M CB 1.527 34.127 32.600 0.000 0.000 1.710 172 M HN 0.565 nan 8.290 nan 0.000 0.457 173 T N 1.950 116.514 114.554 0.015 0.000 2.879 173 T HA 0.489 4.839 4.350 0.000 0.000 0.290 173 T C -0.777 173.943 174.700 0.032 0.000 0.993 173 T CA -0.403 61.708 62.100 0.018 0.000 0.975 173 T CB 1.543 70.416 68.868 0.008 0.000 0.981 173 T HN 0.752 nan 8.240 nan 0.000 0.439 174 T N 2.160 116.752 114.554 0.062 0.000 2.770 174 T HA 0.434 4.784 4.350 0.000 0.000 0.283 174 T C -0.222 174.538 174.700 0.100 0.000 0.988 174 T CA -0.401 61.765 62.100 0.110 0.000 0.957 174 T CB 0.486 69.489 68.868 0.224 0.000 0.930 174 T HN 0.495 nan 8.240 nan 0.000 0.443 175 T N 6.169 120.750 114.554 0.045 0.000 2.875 175 T HA 0.217 4.568 4.350 0.000 0.000 0.307 175 T C -0.404 174.317 174.700 0.035 0.000 1.013 175 T CA -0.326 61.792 62.100 0.030 0.000 0.970 175 T CB -0.415 68.440 68.868 -0.022 0.000 0.986 175 T HN 0.547 nan 8.240 nan 0.000 0.536 176 H N 2.073 121.130 119.070 -0.022 0.000 2.457 176 H HA 0.408 4.964 4.556 0.000 0.000 0.335 176 H C 0.107 175.400 175.328 -0.057 0.000 1.115 176 H CA -0.445 55.573 56.048 -0.049 0.000 1.219 176 H CB 1.370 31.134 29.762 0.003 0.000 1.471 176 H HN 0.428 nan 8.280 nan 0.000 0.491 177 S N 3.353 118.998 115.700 -0.092 0.000 2.576 177 S HA 0.013 4.483 4.470 0.000 0.000 0.272 177 S C -0.390 174.289 174.600 0.132 0.000 1.352 177 S CA -0.302 57.838 58.200 -0.100 0.000 1.021 177 S CB -0.034 63.000 63.200 -0.277 0.000 0.887 177 S HN 0.488 nan 8.310 nan 0.000 0.542 178 Y N 0.285 120.653 120.300 0.113 0.000 2.357 178 Y HA 0.559 5.109 4.550 0.000 0.000 0.340 178 Y C 0.693 176.649 175.900 0.093 0.000 1.260 178 Y CA -1.018 57.135 58.100 0.088 0.000 1.425 178 Y CB -0.426 38.060 38.460 0.044 0.000 1.326 178 Y HN 0.594 nan 8.280 nan 0.000 0.580 179 T N -2.452 112.286 114.554 0.306 0.000 2.887 179 T HA 0.502 4.852 4.350 0.000 0.000 0.292 179 T C 1.028 175.831 174.700 0.171 0.000 1.087 179 T CA -0.566 61.661 62.100 0.213 0.000 1.009 179 T CB 1.281 70.223 68.868 0.124 0.000 1.203 179 T HN 0.933 nan 8.240 nan 0.000 0.518 180 G N -0.219 108.658 108.800 0.128 0.000 2.537 180 G HA2 -0.175 3.786 3.960 0.000 0.000 0.220 180 G HA3 -0.175 3.786 3.960 0.000 0.000 0.220 180 G C 0.921 175.866 174.900 0.075 0.000 1.111 180 G CA 1.018 46.172 45.100 0.090 0.000 0.748 180 G HN 0.895 nan 8.290 nan 0.000 0.564 181 D N -0.721 119.728 120.400 0.083 0.000 2.347 181 D HA 0.030 4.670 4.640 0.000 0.000 0.215 181 D C 1.524 177.926 176.300 0.170 0.000 0.976 181 D CA 0.250 54.316 54.000 0.110 0.000 0.884 181 D CB 0.119 40.984 40.800 0.108 0.000 0.915 181 D HN 0.366 nan 8.370 nan 0.000 0.526 182 Q N -0.066 119.792 119.800 0.096 0.000 2.249 182 Q HA 0.361 4.701 4.340 0.000 0.000 0.226 182 Q C -0.224 175.800 176.000 0.041 0.000 0.983 182 Q CA -0.741 55.089 55.803 0.046 0.000 0.930 182 Q CB 1.059 29.801 28.738 0.006 0.000 1.193 182 Q HN -0.020 nan 8.270 nan 0.000 0.508 183 R N 1.261 121.769 120.500 0.013 0.000 2.368 183 R HA 0.135 4.475 4.340 0.000 0.000 0.302 183 R C 0.756 177.018 176.300 -0.062 0.000 1.002 183 R CA -0.392 55.707 56.100 -0.001 0.000 0.929 183 R CB 0.865 31.181 30.300 0.027 0.000 1.073 183 R HN 0.572 nan 8.270 nan 0.000 0.464 184 L N 2.610 123.793 121.223 -0.068 0.000 2.017 184 L HA 0.010 4.350 4.340 0.000 0.000 0.208 184 L C 0.306 177.129 176.870 -0.078 0.000 1.073 184 L CA 2.025 56.804 54.840 -0.102 0.000 0.745 184 L CB -0.018 41.996 42.059 -0.074 0.000 0.894 184 L HN 0.437 nan 8.230 nan 0.000 0.432 185 L N -0.594 120.602 121.223 -0.046 0.000 2.354 185 L HA 0.321 4.661 4.340 0.000 0.000 0.264 185 L C -0.740 176.117 176.870 -0.022 0.000 1.008 185 L CA -1.313 53.506 54.840 -0.034 0.000 0.819 185 L CB 1.482 43.526 42.059 -0.025 0.000 1.339 185 L HN -0.168 nan 8.230 nan 0.000 0.420 186 D N 2.410 122.800 120.400 -0.018 0.000 2.661 186 D HA 0.276 4.916 4.640 0.000 0.000 0.244 186 D C -0.093 176.207 176.300 -0.000 0.000 1.196 186 D CA 0.736 54.730 54.000 -0.010 0.000 0.881 186 D CB 0.483 41.277 40.800 -0.009 0.000 1.141 186 D HN 0.621 nan 8.370 nan 0.000 0.530 187 A N 2.004 124.831 122.820 0.011 0.000 2.567 187 A HA 0.660 4.980 4.320 0.000 0.000 0.289 187 A C 0.303 177.912 177.584 0.040 0.000 1.177 187 A CA -0.730 51.318 52.037 0.019 0.000 0.694 187 A CB 1.113 20.122 19.000 0.016 0.000 1.292 187 A HN 0.334 nan 8.150 nan 0.000 0.425 191 R N 1.544 122.095 120.500 0.085 0.000 2.159 191 R HA -0.069 4.271 4.340 0.000 0.000 0.237 191 R C 0.038 176.452 176.300 0.190 0.000 1.131 191 R CA 1.409 57.568 56.100 0.099 0.000 0.982 191 R CB 0.133 30.442 30.300 0.015 0.000 0.868 191 R HN 0.198 nan 8.270 nan 0.000 0.453 192 D N 1.088 121.746 120.400 0.430 0.000 2.396 192 D HA 0.091 4.731 4.640 0.000 0.000 0.225 192 D C 0.944 177.240 176.300 -0.006 0.000 1.121 192 D CA -0.333 53.739 54.000 0.119 0.000 0.853 192 D CB 1.108 41.901 40.800 -0.011 0.000 1.043 192 D HN 0.166 nan 8.370 nan 0.000 0.500 193 L N 3.341 124.566 121.223 0.004 0.000 2.450 193 L HA -0.100 4.241 4.340 0.000 0.000 0.224 193 L C 2.306 179.145 176.870 -0.052 0.000 1.149 193 L CA 0.708 55.541 54.840 -0.012 0.000 0.816 193 L CB -0.084 41.974 42.059 -0.001 0.000 0.932 193 L HN 0.282 nan 8.230 nan 0.000 0.449 194 R N -0.321 120.127 120.500 -0.086 0.000 2.128 194 R HA 0.053 4.393 4.340 0.000 0.000 0.211 194 R C 2.101 178.310 176.300 -0.152 0.000 1.067 194 R CA 0.268 56.313 56.100 -0.092 0.000 1.010 194 R CB -0.073 30.183 30.300 -0.073 0.000 0.922 194 R HN 0.296 nan 8.270 nan 0.000 0.457 195 R N 0.805 121.130 120.500 -0.291 0.000 2.316 195 R HA 0.069 4.409 4.340 0.000 0.000 0.202 195 R C 1.844 177.929 176.300 -0.357 0.000 1.029 195 R CA 0.732 56.580 56.100 -0.421 0.000 1.018 195 R CB -0.022 29.793 30.300 -0.809 0.000 0.888 195 R HN 0.145 nan 8.270 nan 0.000 0.471 196 A N 1.147 123.833 122.820 -0.223 0.000 2.119 196 A HA -0.019 4.301 4.320 0.000 0.000 0.217 196 A C 0.611 178.174 177.584 -0.036 0.000 1.153 196 A CA 0.524 52.539 52.037 -0.037 0.000 0.692 196 A CB 0.075 19.089 19.000 0.024 0.000 0.799 196 A HN 0.012 nan 8.150 nan 0.000 0.458 197 R N -0.009 120.454 120.500 -0.062 0.000 2.410 197 R HA 0.471 4.811 4.340 0.000 0.000 0.288 197 R C 0.242 176.513 176.300 -0.048 0.000 1.051 197 R CA 0.089 56.162 56.100 -0.043 0.000 1.021 197 R CB 0.000 30.277 30.300 -0.039 0.000 1.032 197 R HN 0.223 nan 8.270 nan 0.000 0.481 198 A N 2.379 125.173 122.820 -0.042 0.000 2.550 198 A HA -0.004 4.316 4.320 0.000 0.000 0.273 198 A C 1.511 179.054 177.584 -0.068 0.000 1.017 198 A CA 0.915 52.918 52.037 -0.056 0.000 0.910 198 A CB -0.384 18.591 19.000 -0.043 0.000 0.891 198 A HN 0.870 nan 8.150 nan 0.000 0.507 199 A N 2.271 125.023 122.820 -0.112 0.000 1.972 199 A HA -0.132 4.188 4.320 0.000 0.000 0.219 199 A C 1.920 179.440 177.584 -0.106 0.000 1.169 199 A CA 1.931 53.893 52.037 -0.124 0.000 0.635 199 A CB -0.655 18.209 19.000 -0.227 0.000 0.810 199 A HN 1.004 nan 8.150 nan 0.000 0.446 200 C N -0.828 118.374 119.300 -0.164 0.000 2.626 200 C HA 0.336 4.796 4.460 0.000 0.000 0.266 200 C C 1.791 176.787 174.990 0.011 0.000 1.317 200 C CA 0.080 59.067 59.018 -0.051 0.000 1.716 200 C CB -1.431 26.255 27.740 -0.090 0.000 1.819 200 C HN 0.575 nan 8.230 nan 0.000 0.578 201 L N 0.110 121.329 121.223 -0.007 0.000 2.766 201 L HA 0.258 4.599 4.340 0.000 0.000 0.242 201 L C -0.215 176.663 176.870 0.012 0.000 1.136 201 L CA 0.401 55.244 54.840 0.004 0.000 0.933 201 L CB -0.345 41.709 42.059 -0.009 0.000 1.241 201 L HN 0.326 nan 8.230 nan 0.000 0.522 202 N N -0.514 118.197 118.700 0.017 0.000 2.455 202 N HA 0.540 5.281 4.740 0.000 0.000 0.278 202 N C -1.131 174.399 175.510 0.033 0.000 1.291 202 N CA -0.617 52.444 53.050 0.018 0.000 0.780 202 N CB 2.385 40.873 38.487 0.002 0.000 1.520 202 N HN -0.096 nan 8.380 nan 0.000 0.486 203 I N 1.414 121.999 120.570 0.025 0.000 2.312 203 I HA 0.324 4.494 4.170 0.000 0.000 0.290 203 I C -0.884 175.242 176.117 0.015 0.000 1.008 203 I CA -0.736 60.581 61.300 0.029 0.000 1.226 203 I CB 1.068 39.082 38.000 0.023 0.000 1.371 203 I HN 0.127 nan 8.210 nan 0.000 0.468 204 V N 8.896 128.819 119.914 0.015 0.000 2.334 204 V HA 0.341 4.461 4.120 0.000 0.000 0.281 204 V C -2.320 173.768 176.094 -0.011 0.000 1.016 204 V CA -1.796 60.500 62.300 -0.006 0.000 0.832 204 V CB 1.330 33.142 31.823 -0.017 0.000 0.999 204 V HN 0.538 nan 8.190 nan 0.000 0.439 205 P HA 0.468 nan 4.420 nan 0.000 0.278 205 P C -0.339 176.942 177.300 -0.032 0.000 1.238 205 P CA 0.089 63.179 63.100 -0.016 0.000 0.794 205 P CB 1.097 32.790 31.700 -0.012 0.000 0.955 206 T N 0.173 114.707 114.554 -0.032 0.000 2.830 206 T HA 0.448 4.798 4.350 0.000 0.000 0.322 206 T C -0.618 174.061 174.700 -0.035 0.000 1.501 206 T CA -0.530 61.543 62.100 -0.045 0.000 1.036 206 T CB 0.424 69.250 68.868 -0.070 0.000 1.379 206 T HN 0.342 nan 8.240 nan 0.000 0.493 207 S N 1.694 117.376 115.700 -0.031 0.000 2.589 207 S HA 0.617 5.087 4.470 0.000 0.000 0.265 207 S C 0.110 174.693 174.600 -0.029 0.000 1.342 207 S CA -0.268 57.918 58.200 -0.023 0.000 1.005 207 S CB 1.173 64.363 63.200 -0.017 0.000 0.909 207 S HN 0.951 nan 8.310 nan 0.000 0.555 208 T N -0.557 113.984 114.554 -0.022 0.000 2.982 208 T HA 0.590 4.940 4.350 0.000 0.000 0.321 208 T C 0.514 175.203 174.700 -0.018 0.000 1.229 208 T CA -0.133 61.953 62.100 -0.023 0.000 1.044 208 T CB 1.102 69.962 68.868 -0.014 0.000 1.184 208 T HN 0.917 nan 8.240 nan 0.000 0.477 209 G N 1.294 110.083 108.800 -0.019 0.000 3.159 209 G HA2 0.428 4.388 3.960 0.000 0.000 0.232 209 G HA3 0.428 4.388 3.960 0.000 0.000 0.232 209 G C 1.525 176.411 174.900 -0.023 0.000 1.116 209 G CA 0.634 45.723 45.100 -0.019 0.000 0.767 209 G HN 0.970 nan 8.290 nan 0.000 0.547 210 A N 1.384 124.190 122.820 -0.024 0.000 1.948 210 A HA 0.083 4.403 4.320 0.000 0.000 0.220 210 A C 2.748 180.305 177.584 -0.046 0.000 1.177 210 A CA 2.394 54.411 52.037 -0.034 0.000 0.636 210 A CB -0.649 18.330 19.000 -0.035 0.000 0.815 210 A HN 0.750 nan 8.150 nan 0.000 0.449 211 A N 0.857 123.654 122.820 -0.038 0.000 1.865 211 A HA -0.215 4.106 4.320 0.000 0.000 0.217 211 A C 2.126 179.687 177.584 -0.039 0.000 1.191 211 A CA 2.191 54.203 52.037 -0.041 0.000 0.623 211 A CB -0.556 18.426 19.000 -0.029 0.000 0.826 211 A HN 0.748 nan 8.150 nan 0.000 0.444 212 K N -0.591 119.791 120.400 -0.030 0.000 2.155 212 K HA 0.195 4.515 4.320 0.000 0.000 0.203 212 K C 1.956 178.537 176.600 -0.032 0.000 1.052 212 K CA 1.186 57.457 56.287 -0.028 0.000 0.948 212 K CB -0.408 32.079 32.500 -0.022 0.000 0.728 212 K HN 0.254 nan 8.250 nan 0.000 0.448 213 A N 1.697 124.497 122.820 -0.033 0.000 1.969 213 A HA -0.039 4.281 4.320 0.000 0.000 0.218 213 A C 2.343 179.901 177.584 -0.042 0.000 1.169 213 A CA 1.225 53.241 52.037 -0.034 0.000 0.635 213 A CB -0.624 18.360 19.000 -0.027 0.000 0.810 213 A HN 0.143 nan 8.150 nan 0.000 0.445 214 V N -0.114 119.769 119.914 -0.053 0.000 2.332 214 V HA -0.280 3.841 4.120 0.000 0.000 0.248 214 V C 3.025 179.089 176.094 -0.051 0.000 1.055 214 V CA 1.924 64.185 62.300 -0.065 0.000 1.038 214 V CB -1.109 30.660 31.823 -0.089 0.000 0.651 214 V HN 0.613 nan 8.190 nan 0.000 0.450 215 A N -0.643 122.152 122.820 -0.042 0.000 2.019 215 A HA -0.134 4.186 4.320 0.000 0.000 0.219 215 A C 2.206 179.770 177.584 -0.033 0.000 1.164 215 A CA 1.514 53.531 52.037 -0.034 0.000 0.644 215 A CB -0.452 18.531 19.000 -0.028 0.000 0.805 215 A HN 0.521 nan 8.150 nan 0.000 0.449 216 L N -0.274 120.926 121.223 -0.040 0.000 2.056 216 L HA -0.140 4.200 4.340 0.000 0.000 0.207 216 L C 2.445 179.285 176.870 -0.051 0.000 1.078 216 L CA 1.655 56.466 54.840 -0.049 0.000 0.749 216 L CB -0.336 41.687 42.059 -0.059 0.000 0.901 216 L HN 0.464 nan 8.230 nan 0.000 0.433 217 V N -3.911 115.978 119.914 -0.041 0.000 3.506 217 V HA 0.122 4.243 4.120 0.000 0.000 0.263 217 V C 0.887 176.975 176.094 -0.010 0.000 1.203 217 V CA 0.208 62.494 62.300 -0.023 0.000 1.133 217 V CB 0.024 31.841 31.823 -0.010 0.000 0.802 217 V HN 0.206 nan 8.190 nan 0.000 0.459 218 L N 0.858 122.069 121.223 -0.020 0.000 2.480 218 L HA 0.425 4.765 4.340 0.000 0.000 0.253 218 L C -1.924 174.937 176.870 -0.016 0.000 1.324 218 L CA -1.384 53.447 54.840 -0.015 0.000 0.916 218 L CB 1.868 43.913 42.059 -0.024 0.000 1.160 218 L HN 0.017 nan 8.230 nan 0.000 0.503 219 P HA -0.205 nan 4.420 nan 0.000 0.217 219 P C 1.233 178.527 177.300 -0.009 0.000 1.148 219 P CA 1.269 64.363 63.100 -0.011 0.000 0.834 219 P CB 0.236 31.932 31.700 -0.007 0.000 0.783 220 N N -1.192 117.505 118.700 -0.006 0.000 2.443 220 N HA -0.092 4.648 4.740 0.000 0.000 0.184 220 N C 1.139 176.646 175.510 -0.005 0.000 1.037 220 N CA 0.748 53.796 53.050 -0.003 0.000 0.896 220 N CB -0.531 37.956 38.487 0.000 0.000 0.959 220 N HN -0.015 nan 8.380 nan 0.000 0.442 221 L N 0.253 121.470 121.223 -0.010 0.000 2.607 221 L HA 0.180 4.520 4.340 0.000 0.000 0.228 221 L C 0.527 177.388 176.870 -0.015 0.000 1.123 221 L CA 0.179 55.011 54.840 -0.013 0.000 0.890 221 L CB -1.031 41.014 42.059 -0.024 0.000 1.103 221 L HN 0.173 nan 8.230 nan 0.000 0.468 222 K N 0.599 120.991 120.400 -0.014 0.000 2.504 222 K HA 0.067 4.387 4.320 0.000 0.000 0.278 222 K C 1.267 177.861 176.600 -0.011 0.000 1.025 222 K CA 0.984 57.263 56.287 -0.014 0.000 1.093 222 K CB 0.224 32.716 32.500 -0.012 0.000 0.873 222 K HN 0.348 nan 8.250 nan 0.000 0.483 223 G N 3.560 112.353 108.800 -0.012 0.000 2.175 223 G HA2 -0.333 3.628 3.960 0.000 0.000 0.265 223 G HA3 -0.333 3.628 3.960 0.000 0.000 0.265 223 G C 0.601 175.497 174.900 -0.008 0.000 0.979 223 G CA 0.959 46.053 45.100 -0.009 0.000 0.663 223 G HN 0.761 nan 8.290 nan 0.000 0.533 224 K N -0.944 119.450 120.400 -0.009 0.000 2.352 224 K HA 0.422 4.742 4.320 0.000 0.000 0.194 224 K C 0.899 177.494 176.600 -0.009 0.000 1.038 224 K CA 0.329 56.612 56.287 -0.006 0.000 1.023 224 K CB 0.412 32.910 32.500 -0.004 0.000 0.840 224 K HN 0.420 nan 8.250 nan 0.000 0.519 225 L N 0.118 121.333 121.223 -0.015 0.000 2.333 225 L HA 0.442 4.782 4.340 0.000 0.000 0.263 225 L C -0.606 176.254 176.870 -0.017 0.000 1.014 225 L CA -1.164 53.666 54.840 -0.018 0.000 0.820 225 L CB 1.686 43.727 42.059 -0.030 0.000 1.352 225 L HN -0.096 nan 8.230 nan 0.000 0.421 226 N N -0.640 118.051 118.700 -0.015 0.000 2.927 226 N HA 0.836 5.576 4.740 0.000 0.000 0.248 226 N C -1.111 174.392 175.510 -0.011 0.000 1.443 226 N CA 0.221 53.263 53.050 -0.013 0.000 0.870 226 N CB 2.545 41.027 38.487 -0.009 0.000 1.444 226 N HN 0.861 nan 8.380 nan 0.000 0.519 227 G N -0.552 108.243 108.800 -0.010 0.000 2.321 227 G HA2 0.535 4.495 3.960 0.000 0.000 0.296 227 G HA3 0.535 4.495 3.960 0.000 0.000 0.296 227 G C -1.812 173.086 174.900 -0.004 0.000 1.287 227 G CA 0.018 45.115 45.100 -0.006 0.000 0.846 227 G HN 0.887 nan 8.290 nan 0.000 0.508 228 I N -3.198 117.373 120.570 0.001 0.000 3.334 228 I HA 0.990 5.161 4.170 0.000 0.000 0.316 228 I C -0.253 175.870 176.117 0.010 0.000 1.251 228 I CA -1.559 59.742 61.300 0.000 0.000 0.929 228 I CB 1.426 39.425 38.000 -0.002 0.000 1.317 228 I HN 1.550 nan 8.210 nan 0.000 0.479 229 A N 1.745 124.568 122.820 0.005 0.000 2.401 229 A HA 0.931 5.252 4.320 0.000 0.000 0.310 229 A C -1.346 176.247 177.584 0.015 0.000 1.075 229 A CA -0.610 51.438 52.037 0.019 0.000 0.746 229 A CB 1.404 20.402 19.000 -0.004 0.000 1.277 229 A HN 0.755 nan 8.150 nan 0.000 0.425 230 L N 3.091 124.336 121.223 0.038 0.000 2.353 230 L HA 0.392 4.733 4.340 0.000 0.000 0.270 230 L C -0.163 176.742 176.870 0.059 0.000 1.003 230 L CA -0.771 54.089 54.840 0.033 0.000 0.862 230 L CB 1.166 43.241 42.059 0.028 0.000 1.221 230 L HN 0.643 nan 8.230 nan 0.000 0.430 231 R N 2.567 123.096 120.500 0.049 0.000 2.389 231 R HA 0.456 4.796 4.340 0.000 0.000 0.295 231 R C -0.284 176.072 176.300 0.093 0.000 1.075 231 R CA -0.209 55.942 56.100 0.086 0.000 1.005 231 R CB 1.460 31.796 30.300 0.060 0.000 0.987 231 R HN 0.438 nan 8.270 nan 0.000 0.452 232 V N 0.259 120.241 119.914 0.114 0.000 3.074 232 V HA 0.497 4.617 4.120 0.000 0.000 0.314 232 V C -2.375 173.820 176.094 0.169 0.000 1.117 232 V CA -2.690 59.674 62.300 0.108 0.000 1.014 232 V CB 2.300 34.163 31.823 0.067 0.000 1.057 232 V HN 0.443 nan 8.190 nan 0.000 0.438 233 P HA 0.139 nan 4.420 nan 0.000 0.271 233 P C -0.096 177.301 177.300 0.162 0.000 1.601 233 P CA 0.674 63.948 63.100 0.289 0.000 0.856 233 P CB -0.962 30.848 31.700 0.183 0.000 1.820 234 T N -3.696 110.805 114.554 -0.088 0.000 2.861 234 T HA 0.401 4.751 4.350 0.000 0.000 0.287 234 T C -2.161 172.113 174.700 -0.710 0.000 1.003 234 T CA -2.517 59.443 62.100 -0.233 0.000 0.977 234 T CB 2.427 71.215 68.868 -0.133 0.000 0.996 234 T HN -0.171 nan 8.240 nan 0.000 0.448 235 P HA 0.057 nan 4.420 nan 0.000 0.229 235 P C 0.027 177.087 177.300 -0.400 0.000 1.160 235 P CA 0.661 63.328 63.100 -0.721 0.000 0.777 235 P CB 0.089 31.655 31.700 -0.222 0.000 0.814 236 N N -1.668 116.865 118.700 -0.277 0.000 2.935 236 N HA 0.304 5.044 4.740 0.000 0.000 0.248 236 N C -1.956 173.456 175.510 -0.165 0.000 1.276 236 N CA -0.340 52.601 53.050 -0.181 0.000 0.906 236 N CB 1.059 39.488 38.487 -0.097 0.000 1.564 236 N HN -0.268 nan 8.380 nan 0.000 0.500 237 V N 0.340 120.140 119.914 -0.189 0.000 3.288 237 V HA -0.046 4.074 4.120 0.000 0.000 0.473 237 V C -0.743 175.162 176.094 -0.315 0.000 0.682 237 V CA 0.199 62.390 62.300 -0.181 0.000 2.015 237 V CB -1.343 30.462 31.823 -0.029 0.000 2.472 237 V HN 0.835 nan 8.190 nan 0.000 0.499 238 S N 2.386 117.719 115.700 -0.610 0.000 2.704 238 S HA 0.931 5.401 4.470 0.000 0.000 0.296 238 S C -0.616 173.654 174.600 -0.551 0.000 1.138 238 S CA -0.373 57.391 58.200 -0.728 0.000 0.875 238 S CB 2.596 65.021 63.200 -1.291 0.000 1.151 238 S HN 1.685 nan 8.310 nan 0.000 0.500 239 V N 1.871 121.612 119.914 -0.289 0.000 2.733 239 V HA 0.678 4.798 4.120 0.000 0.000 0.306 239 V C -1.253 174.824 176.094 -0.028 0.000 1.084 239 V CA -0.685 61.464 62.300 -0.252 0.000 0.905 239 V CB 1.734 33.040 31.823 -0.862 0.000 1.010 239 V HN 0.862 nan 8.190 nan 0.000 0.424 240 V N 2.766 122.714 119.914 0.055 0.000 2.481 240 V HA 0.743 4.863 4.120 0.000 0.000 0.286 240 V C -0.485 175.584 176.094 -0.041 0.000 1.042 240 V CA -0.334 61.997 62.300 0.050 0.000 0.928 240 V CB 1.634 33.509 31.823 0.086 0.000 0.986 240 V HN 0.906 nan 8.190 nan 0.000 0.462 241 D N 4.027 124.416 120.400 -0.018 0.000 2.441 241 D HA 0.490 5.130 4.640 0.000 0.000 0.231 241 D C -1.016 175.302 176.300 0.029 0.000 1.073 241 D CA -0.264 53.718 54.000 -0.029 0.000 0.850 241 D CB 1.551 42.323 40.800 -0.046 0.000 1.062 241 D HN 0.734 nan 8.370 nan 0.000 0.524 242 L N 4.577 125.846 121.223 0.077 0.000 2.313 242 L HA 0.622 4.962 4.340 0.000 0.000 0.283 242 L C -1.541 175.380 176.870 0.085 0.000 1.013 242 L CA -0.610 54.296 54.840 0.109 0.000 0.816 242 L CB 1.774 43.976 42.059 0.239 0.000 1.236 242 L HN 0.188 nan 8.230 nan 0.000 0.419 243 V N 5.931 125.876 119.914 0.052 0.000 2.487 243 V HA 0.738 4.858 4.120 0.000 0.000 0.298 243 V C -0.561 175.554 176.094 0.034 0.000 1.028 243 V CA -0.424 61.897 62.300 0.036 0.000 0.860 243 V CB 1.803 33.637 31.823 0.017 0.000 0.991 243 V HN 0.701 nan 8.190 nan 0.000 0.427 244 V N 2.234 122.169 119.914 0.034 0.000 2.971 244 V HA 0.679 4.799 4.120 0.000 0.000 0.309 244 V C -0.780 175.322 176.094 0.013 0.000 1.130 244 V CA -0.824 61.493 62.300 0.029 0.000 0.964 244 V CB 1.853 33.705 31.823 0.049 0.000 1.029 244 V HN 0.890 nan 8.190 nan 0.000 0.427 245 Q N 2.122 121.929 119.800 0.012 0.000 2.257 245 Q HA 0.736 5.076 4.340 0.000 0.000 0.255 245 Q C -0.665 175.343 176.000 0.015 0.000 0.920 245 Q CA -0.623 55.184 55.803 0.005 0.000 0.927 245 Q CB 1.975 30.717 28.738 0.008 0.000 1.229 245 Q HN 1.207 nan 8.270 nan 0.000 0.433 246 V N 0.767 120.686 119.914 0.008 0.000 2.994 246 V HA 0.500 4.620 4.120 0.000 0.000 0.318 246 V C 0.728 176.849 176.094 0.045 0.000 1.085 246 V CA 0.041 62.365 62.300 0.040 0.000 0.998 246 V CB 1.459 33.304 31.823 0.036 0.000 1.063 246 V HN 0.951 nan 8.190 nan 0.000 0.447 247 S N -0.028 115.714 115.700 0.071 0.000 2.425 247 S HA 0.077 4.547 4.470 0.000 0.000 0.225 247 S C 0.833 175.476 174.600 0.071 0.000 1.024 247 S CA 0.562 58.797 58.200 0.059 0.000 0.951 247 S CB -0.246 62.985 63.200 0.052 0.000 0.796 247 S HN 0.824 nan 8.310 nan 0.000 0.498 248 K N 2.084 122.554 120.400 0.116 0.000 2.234 248 K HA 0.290 4.610 4.320 0.000 0.000 0.277 248 K C -0.897 175.770 176.600 0.112 0.000 1.038 248 K CA -0.514 55.856 56.287 0.138 0.000 0.888 248 K CB 0.628 33.253 32.500 0.209 0.000 1.091 248 K HN 0.095 nan 8.250 nan 0.000 0.467 249 K N 1.961 122.408 120.400 0.078 0.000 2.485 249 K HA -0.002 4.318 4.320 0.000 0.000 0.277 249 K C 0.176 176.809 176.600 0.055 0.000 0.990 249 K CA 0.564 56.881 56.287 0.050 0.000 0.994 249 K CB 0.998 33.536 32.500 0.062 0.000 0.906 249 K HN 0.610 nan 8.250 nan 0.000 0.488 250 T N 1.311 115.857 114.554 -0.013 0.000 2.648 250 T HA 0.673 5.023 4.350 0.000 0.000 0.304 250 T C -1.974 172.757 174.700 0.052 0.000 1.312 250 T CA -0.853 61.207 62.100 -0.067 0.000 1.023 250 T CB 0.559 69.128 68.868 -0.500 0.000 1.612 250 T HN 0.426 nan 8.240 nan 0.000 0.487 251 F N -0.667 119.205 119.950 -0.131 0.000 2.613 251 F HA 0.856 5.383 4.527 0.000 0.000 0.310 251 F C 1.005 176.743 175.800 -0.104 0.000 1.085 251 F CA -0.740 57.204 58.000 -0.094 0.000 0.945 251 F CB 0.454 39.427 39.000 -0.045 0.000 1.298 251 F HN 0.644 nan 8.300 nan 0.000 0.455 252 A N 0.768 123.612 122.820 0.040 0.000 1.915 252 A HA -0.247 4.074 4.320 0.000 0.000 0.220 252 A C 1.737 179.287 177.584 -0.056 0.000 1.198 252 A CA 2.589 54.611 52.037 -0.025 0.000 0.647 252 A CB -1.048 17.976 19.000 0.039 0.000 0.825 252 A HN 0.926 nan 8.150 nan 0.000 0.456 253 E N -0.792 119.440 120.200 0.054 0.000 2.208 253 E HA -0.108 4.242 4.350 0.000 0.000 0.193 253 E C 1.946 178.457 176.600 -0.149 0.000 0.988 253 E CA 1.089 57.514 56.400 0.041 0.000 0.828 253 E CB -0.133 29.697 29.700 0.217 0.000 0.763 253 E HN 0.840 nan 8.360 nan 0.000 0.478 254 E N 0.348 120.199 120.200 -0.581 0.000 2.107 254 E HA -0.139 4.211 4.350 0.000 0.000 0.191 254 E C 1.847 178.262 176.600 -0.310 0.000 0.982 254 E CA 0.868 56.900 56.400 -0.613 0.000 0.809 254 E CB 0.205 29.201 29.700 -1.173 0.000 0.756 254 E HN 0.079 nan 8.360 nan 0.000 0.459 255 V N 1.498 121.185 119.914 -0.379 0.000 2.295 255 V HA -0.285 3.835 4.120 0.000 0.000 0.246 255 V C 1.887 177.739 176.094 -0.403 0.000 1.049 255 V CA 2.196 64.272 62.300 -0.373 0.000 1.024 255 V CB -0.726 30.840 31.823 -0.428 0.000 0.648 255 V HN 0.345 nan 8.190 nan 0.000 0.447 256 N N 0.114 118.708 118.700 -0.177 0.000 2.104 256 N HA -0.176 4.564 4.740 0.000 0.000 0.190 256 N C 1.949 177.456 175.510 -0.005 0.000 1.024 256 N CA 1.220 54.273 53.050 0.004 0.000 0.853 256 N CB -0.294 38.227 38.487 0.056 0.000 1.008 256 N HN 0.493 nan 8.380 nan 0.000 0.424 257 A N 1.280 124.071 122.820 -0.050 0.000 1.883 257 A HA -0.089 4.231 4.320 0.000 0.000 0.217 257 A C 2.342 179.905 177.584 -0.035 0.000 1.186 257 A CA 1.793 53.818 52.037 -0.020 0.000 0.624 257 A CB -0.977 18.007 19.000 -0.027 0.000 0.822 257 A HN 0.359 nan 8.150 nan 0.000 0.444 258 A N -1.114 121.636 122.820 -0.116 0.000 1.940 258 A HA -0.047 4.273 4.320 0.000 0.000 0.219 258 A C 1.910 179.461 177.584 -0.054 0.000 1.176 258 A CA 1.745 53.700 52.037 -0.136 0.000 0.631 258 A CB -0.738 18.141 19.000 -0.202 0.000 0.814 258 A HN 0.455 nan 8.150 nan 0.000 0.446 259 F N -0.059 119.926 119.950 0.058 0.000 2.146 259 F HA -0.054 4.473 4.527 0.000 0.000 0.298 259 F C 2.526 178.350 175.800 0.039 0.000 1.096 259 F CA 1.110 59.141 58.000 0.051 0.000 1.275 259 F CB -0.651 38.363 39.000 0.024 0.000 1.008 259 F HN 0.155 nan 8.300 nan 0.000 0.480 260 R N 0.292 120.912 120.500 0.201 0.000 2.096 260 R HA -0.158 4.182 4.340 0.000 0.000 0.235 260 R C 2.008 178.365 176.300 0.094 0.000 1.127 260 R CA 1.490 57.668 56.100 0.129 0.000 0.968 260 R CB -0.589 29.767 30.300 0.093 0.000 0.861 260 R HN 0.382 nan 8.270 nan 0.000 0.440 261 E N 0.321 120.564 120.200 0.072 0.000 2.058 261 E HA -0.152 4.198 4.350 0.000 0.000 0.194 261 E C 2.122 178.757 176.600 0.060 0.000 0.997 261 E CA 1.586 58.014 56.400 0.047 0.000 0.801 261 E CB 0.025 29.735 29.700 0.016 0.000 0.746 261 E HN 0.178 nan 8.360 nan 0.000 0.450 262 S N 0.423 116.175 115.700 0.088 0.000 2.355 262 S HA -0.148 4.322 4.470 0.000 0.000 0.222 262 S C 2.110 176.764 174.600 0.091 0.000 1.031 262 S CA 0.879 59.135 58.200 0.094 0.000 0.993 262 S CB -0.223 63.061 63.200 0.139 0.000 0.859 262 S HN 0.395 nan 8.310 nan 0.000 0.453 263 A N 1.998 124.884 122.820 0.110 0.000 1.948 263 A HA -0.185 4.135 4.320 0.000 0.000 0.220 263 A C 1.574 179.199 177.584 0.068 0.000 1.177 263 A CA 1.813 53.904 52.037 0.090 0.000 0.636 263 A CB -0.528 18.532 19.000 0.099 0.000 0.815 263 A HN 0.400 nan 8.150 nan 0.000 0.449 264 D N -0.940 119.497 120.400 0.062 0.000 2.349 264 D HA 0.033 4.673 4.640 0.000 0.000 0.215 264 D C 0.865 177.189 176.300 0.039 0.000 1.016 264 D CA 0.300 54.328 54.000 0.047 0.000 0.870 264 D CB 0.064 40.890 40.800 0.042 0.000 0.917 264 D HN 0.499 nan 8.370 nan 0.000 0.524 265 N N 0.250 118.974 118.700 0.041 0.000 2.457 265 N HA -0.063 4.677 4.740 0.000 0.000 0.117 265 N C 1.534 177.064 175.510 0.033 0.000 1.604 265 N CA -0.179 52.891 53.050 0.033 0.000 1.162 265 N CB 0.030 38.534 38.487 0.028 0.000 1.047 265 N HN -0.027 nan 8.380 nan 0.000 0.345 266 E N 1.658 121.878 120.200 0.033 0.000 2.267 266 E HA -0.130 4.220 4.350 0.000 0.000 0.197 266 E C 1.010 177.633 176.600 0.039 0.000 0.998 266 E CA 1.171 57.590 56.400 0.032 0.000 0.830 266 E CB -0.233 29.485 29.700 0.030 0.000 0.751 266 E HN 0.408 nan 8.360 nan 0.000 0.491 267 L N 1.114 122.368 121.223 0.051 0.000 2.872 267 L HA 0.238 4.578 4.340 0.000 0.000 0.245 267 L C 0.838 177.739 176.870 0.052 0.000 1.211 267 L CA -0.448 54.425 54.840 0.055 0.000 1.013 267 L CB 0.175 42.280 42.059 0.076 0.000 1.326 267 L HN -0.054 nan 8.230 nan 0.000 0.525 268 K N 0.900 121.326 120.400 0.045 0.000 2.451 268 K HA 0.170 4.490 4.320 0.000 0.000 0.280 268 K C 1.221 177.844 176.600 0.038 0.000 1.020 268 K CA 1.079 57.391 56.287 0.042 0.000 1.008 268 K CB 0.409 32.930 32.500 0.035 0.000 0.917 268 K HN 0.257 nan 8.250 nan 0.000 0.478 269 G N 3.802 112.628 108.800 0.044 0.000 2.179 269 G HA2 -0.216 3.744 3.960 0.000 0.000 0.260 269 G HA3 -0.216 3.744 3.960 0.000 0.000 0.260 269 G C 0.487 175.413 174.900 0.044 0.000 0.977 269 G CA 0.285 45.411 45.100 0.042 0.000 0.641 269 G HN 0.575 nan 8.290 nan 0.000 0.533 270 I N -1.237 119.362 120.570 0.048 0.000 3.812 270 I HA 0.446 4.616 4.170 0.000 0.000 0.292 270 I C 0.642 176.796 176.117 0.061 0.000 1.206 270 I CA 0.416 61.745 61.300 0.049 0.000 1.370 270 I CB -0.001 38.023 38.000 0.040 0.000 1.328 270 I HN 0.232 nan 8.210 nan 0.000 0.453 271 L N 0.254 121.515 121.223 0.062 0.000 2.386 271 L HA 0.617 4.957 4.340 0.000 0.000 0.271 271 L C -0.573 176.333 176.870 0.060 0.000 0.993 271 L CA 0.129 55.003 54.840 0.057 0.000 0.819 271 L CB 2.002 44.097 42.059 0.060 0.000 1.294 271 L HN -0.104 nan 8.230 nan 0.000 0.414 272 S N 2.411 118.143 115.700 0.053 0.000 2.632 272 S HA 0.861 5.332 4.470 0.000 0.000 0.289 272 S C -1.380 173.253 174.600 0.055 0.000 1.115 272 S CA -0.611 57.632 58.200 0.072 0.000 0.889 272 S CB 2.235 65.496 63.200 0.102 0.000 1.116 272 S HN 0.419 nan 8.310 nan 0.000 0.486 273 V N 1.150 121.113 119.914 0.081 0.000 2.525 273 V HA 0.436 4.556 4.120 0.000 0.000 0.299 273 V C -0.716 175.444 176.094 0.111 0.000 1.034 273 V CA -0.729 61.622 62.300 0.085 0.000 0.863 273 V CB 1.310 33.199 31.823 0.110 0.000 0.999 273 V HN 1.003 nan 8.190 nan 0.000 0.423 274 C N 4.234 123.619 119.300 0.142 0.000 2.281 274 C HA 0.498 4.958 4.460 0.000 0.000 0.325 274 C C 0.950 176.025 174.990 0.142 0.000 1.282 274 C CA -0.451 58.668 59.018 0.168 0.000 1.640 274 C CB 0.232 28.149 27.740 0.296 0.000 2.288 274 C HN 0.932 nan 8.230 nan 0.000 0.507 275 D N 2.579 123.040 120.400 0.102 0.000 2.340 275 D HA 0.095 4.735 4.640 0.000 0.000 0.217 275 D C 0.425 176.770 176.300 0.075 0.000 1.081 275 D CA 0.383 54.434 54.000 0.086 0.000 0.842 275 D CB 0.367 41.208 40.800 0.067 0.000 0.934 275 D HN 0.658 nan 8.370 nan 0.000 0.511 276 E N 1.714 121.959 120.200 0.075 0.000 2.266 276 E HA 0.210 4.560 4.350 0.000 0.000 0.277 276 E C -2.142 174.496 176.600 0.064 0.000 1.018 276 E CA -1.946 54.480 56.400 0.043 0.000 0.840 276 E CB 1.406 31.101 29.700 -0.007 0.000 1.082 276 E HN -0.011 nan 8.360 nan 0.000 0.395 277 P HA 0.193 nan 4.420 nan 0.000 0.244 277 P C -0.421 176.895 177.300 0.027 0.000 1.769 277 P CA 0.142 63.278 63.100 0.060 0.000 1.102 277 P CB -0.035 31.691 31.700 0.043 0.000 1.937 278 L N 2.335 123.579 121.223 0.036 0.000 2.365 278 L HA 0.663 5.003 4.340 0.000 0.000 0.267 278 L C 0.955 177.793 176.870 -0.052 0.000 1.033 278 L CA -1.333 53.453 54.840 -0.088 0.000 0.802 278 L CB 1.619 43.485 42.059 -0.322 0.000 1.267 278 L HN 0.049 nan 8.230 nan 0.000 0.457 279 V N -2.868 116.926 119.914 -0.199 0.000 3.158 279 V HA 0.409 4.529 4.120 0.000 0.000 0.315 279 V C 1.002 176.834 176.094 -0.437 0.000 1.148 279 V CA -0.002 62.184 62.300 -0.189 0.000 1.042 279 V CB 1.384 33.165 31.823 -0.069 0.000 1.101 279 V HN 0.936 nan 8.190 nan 0.000 0.448 280 S N 1.007 116.458 115.700 -0.416 0.000 2.381 280 S HA -0.300 4.170 4.470 0.000 0.000 0.230 280 S C 1.753 176.254 174.600 -0.165 0.000 1.052 280 S CA 2.247 60.261 58.200 -0.311 0.000 1.068 280 S CB -1.076 62.168 63.200 0.073 0.000 0.918 280 S HN 1.008 nan 8.310 nan 0.000 0.448 281 I N 3.247 123.723 120.570 -0.157 0.000 2.248 281 I HA -0.213 3.957 4.170 0.000 0.000 0.248 281 I C 1.502 177.478 176.117 -0.236 0.000 1.107 281 I CA 1.831 63.038 61.300 -0.155 0.000 1.373 281 I CB -0.527 37.394 38.000 -0.131 0.000 1.055 281 I HN 0.252 nan 8.210 nan 0.000 0.418 282 D N -0.267 119.901 120.400 -0.387 0.000 2.309 282 D HA -0.173 4.467 4.640 0.000 0.000 0.212 282 D C 1.613 177.495 176.300 -0.698 0.000 0.968 282 D CA 1.271 54.927 54.000 -0.572 0.000 0.882 282 D CB -0.228 40.111 40.800 -0.768 0.000 0.918 282 D HN 0.397 nan 8.370 nan 0.000 0.503 283 F N 0.617 120.391 119.950 -0.294 0.000 2.693 283 F HA 0.179 4.706 4.527 0.000 0.000 0.303 283 F C 1.147 176.873 175.800 -0.123 0.000 1.097 283 F CA -0.333 57.544 58.000 -0.206 0.000 1.330 283 F CB 0.029 38.885 39.000 -0.239 0.000 1.067 283 F HN -0.422 nan 8.300 nan 0.000 0.565 284 R N -0.775 119.687 120.500 -0.063 0.000 2.590 284 R HA 0.079 4.419 4.340 0.000 0.000 0.274 284 R C 0.808 177.025 176.300 -0.137 0.000 1.061 284 R CA 0.220 56.272 56.100 -0.080 0.000 1.081 284 R CB 0.372 30.594 30.300 -0.129 0.000 0.984 284 R HN 0.284 nan 8.270 nan 0.000 0.448 285 C N 1.773 120.958 119.300 -0.191 0.000 4.432 285 C HA -0.138 4.322 4.460 0.000 0.000 0.294 285 C C 0.717 175.633 174.990 -0.122 0.000 1.398 285 C CA 1.097 59.832 59.018 -0.471 0.000 1.988 285 C CB -2.662 24.693 27.740 -0.642 0.000 1.251 285 C HN 0.942 nan 8.230 nan 0.000 0.791 286 T N -2.343 112.287 114.554 0.127 0.000 2.817 286 T HA 0.399 4.749 4.350 0.000 0.000 0.293 286 T C 0.744 175.651 174.700 0.345 0.000 0.964 286 T CA -0.239 61.982 62.100 0.202 0.000 1.085 286 T CB 1.319 70.321 68.868 0.223 0.000 0.921 286 T HN 0.278 nan 8.240 nan 0.000 0.502 287 D N 1.124 121.700 120.400 0.295 0.000 2.269 287 D HA -0.009 4.632 4.640 0.000 0.000 0.208 287 D C 1.479 177.873 176.300 0.157 0.000 0.963 287 D CA 0.548 54.701 54.000 0.254 0.000 0.864 287 D CB -0.280 40.632 40.800 0.186 0.000 0.936 287 D HN 0.655 nan 8.370 nan 0.000 0.505 288 V N -1.028 118.981 119.914 0.157 0.000 3.376 288 V HA 0.109 4.230 4.120 0.000 0.000 0.303 288 V C 1.412 177.591 176.094 0.141 0.000 1.100 288 V CA -0.216 62.159 62.300 0.125 0.000 1.126 288 V CB 1.067 32.964 31.823 0.124 0.000 1.085 288 V HN -0.171 nan 8.190 nan 0.000 0.480 289 S N 0.198 115.964 115.700 0.109 0.000 2.470 289 S HA 0.179 4.649 4.470 0.000 0.000 0.222 289 S C 0.812 175.487 174.600 0.124 0.000 1.024 289 S CA 0.877 59.146 58.200 0.116 0.000 0.931 289 S CB 0.068 63.308 63.200 0.067 0.000 0.791 289 S HN 1.039 nan 8.310 nan 0.000 0.513 290 S N 0.518 116.282 115.700 0.106 0.000 2.543 290 S HA 0.519 4.989 4.470 0.000 0.000 0.271 290 S C -1.459 173.168 174.600 0.045 0.000 1.148 290 S CA -0.492 57.758 58.200 0.083 0.000 0.914 290 S CB 1.700 64.950 63.200 0.085 0.000 1.096 290 S HN 0.038 nan 8.310 nan 0.000 0.471 291 T N 5.420 119.984 114.554 0.017 0.000 2.892 291 T HA 0.404 4.754 4.350 0.000 0.000 0.311 291 T C -0.297 174.349 174.700 -0.090 0.000 1.033 291 T CA -0.516 61.589 62.100 0.008 0.000 0.991 291 T CB 0.325 69.253 68.868 0.100 0.000 0.981 291 T HN 0.547 nan 8.240 nan 0.000 0.457 292 I N 2.990 123.450 120.570 -0.184 0.000 2.556 292 I HA 0.121 4.291 4.170 0.000 0.000 0.284 292 I C 0.813 176.904 176.117 -0.042 0.000 1.114 292 I CA -0.176 60.960 61.300 -0.274 0.000 1.418 292 I CB 0.332 38.119 38.000 -0.355 0.000 1.394 292 I HN 0.634 nan 8.210 nan 0.000 0.552 293 D N 5.061 125.441 120.400 -0.034 0.000 2.500 293 D HA 0.063 4.703 4.640 0.000 0.000 0.219 293 D C 1.356 177.694 176.300 0.065 0.000 1.137 293 D CA -0.051 54.023 54.000 0.122 0.000 0.946 293 D CB 0.903 41.807 40.800 0.172 0.000 1.022 293 D HN 0.635 nan 8.370 nan 0.000 0.518 294 S N 1.790 117.541 115.700 0.086 0.000 2.380 294 S HA -0.272 4.199 4.470 0.000 0.000 0.229 294 S C 1.869 176.512 174.600 0.072 0.000 1.043 294 S CA 1.684 59.934 58.200 0.083 0.000 1.038 294 S CB -0.407 62.850 63.200 0.095 0.000 0.872 294 S HN 0.401 nan 8.310 nan 0.000 0.456 295 S N 1.325 117.072 115.700 0.080 0.000 2.555 295 S HA 0.208 4.678 4.470 0.000 0.000 0.230 295 S C 1.541 176.173 174.600 0.054 0.000 0.978 295 S CA 0.515 58.755 58.200 0.067 0.000 0.934 295 S CB -0.662 62.581 63.200 0.073 0.000 0.766 295 S HN 0.585 nan 8.310 nan 0.000 0.533 296 L N 1.055 122.305 121.223 0.045 0.000 2.585 296 L HA 0.178 4.519 4.340 0.000 0.000 0.226 296 L C 0.406 177.277 176.870 0.003 0.000 1.113 296 L CA -0.029 54.822 54.840 0.020 0.000 0.876 296 L CB -0.441 41.617 42.059 -0.001 0.000 1.072 296 L HN 0.190 nan 8.230 nan 0.000 0.468 297 T N 2.260 116.822 114.554 0.013 0.000 2.888 297 T HA 0.307 4.657 4.350 0.000 0.000 0.301 297 T C 0.058 174.764 174.700 0.010 0.000 1.001 297 T CA 0.599 62.706 62.100 0.013 0.000 1.147 297 T CB 0.590 69.480 68.868 0.036 0.000 0.931 297 T HN 0.048 nan 8.240 nan 0.000 0.541 298 M N 2.480 122.080 119.600 -0.000 0.000 2.619 298 M HA 0.655 5.135 4.480 0.000 0.000 0.297 298 M C -1.236 175.056 176.300 -0.014 0.000 1.229 298 M CA -1.065 54.235 55.300 0.000 0.000 0.860 298 M CB 2.678 35.279 32.600 0.002 0.000 1.741 298 M HN 0.198 nan 8.290 nan 0.000 0.462 299 V N 2.624 122.533 119.914 -0.008 0.000 2.668 299 V HA 0.537 4.657 4.120 0.000 0.000 0.304 299 V C -0.906 175.186 176.094 -0.004 0.000 1.071 299 V CA -0.674 61.613 62.300 -0.023 0.000 0.894 299 V CB 2.078 33.880 31.823 -0.035 0.000 1.008 299 V HN 0.768 nan 8.190 nan 0.000 0.425 300 M N 2.384 121.979 119.600 -0.009 0.000 2.436 300 M HA 0.535 5.015 4.480 0.000 0.000 0.331 300 M C 1.132 177.430 176.300 -0.003 0.000 1.135 300 M CA 0.007 55.306 55.300 -0.002 0.000 0.987 300 M CB 1.066 33.665 32.600 -0.002 0.000 1.687 300 M HN 0.988 nan 8.290 nan 0.000 0.445 301 G N 1.962 110.763 108.800 0.002 0.000 2.296 301 G HA2 -0.289 3.672 3.960 0.000 0.000 0.282 301 G HA3 -0.289 3.672 3.960 0.000 0.000 0.282 301 G C 0.377 175.279 174.900 0.003 0.000 1.014 301 G CA 0.762 45.864 45.100 0.002 0.000 0.812 301 G HN 0.930 nan 8.290 nan 0.000 0.508 302 D N -1.336 119.067 120.400 0.006 0.000 2.462 302 D HA -0.255 4.385 4.640 0.000 0.000 0.172 302 D C 0.938 177.228 176.300 -0.016 0.000 1.218 302 D CA 2.146 56.153 54.000 0.011 0.000 1.131 302 D CB -1.149 39.665 40.800 0.024 0.000 1.155 302 D HN 0.833 nan 8.370 nan 0.000 0.443 303 D N -0.146 120.241 120.400 -0.023 0.000 2.525 303 D HA 0.137 4.778 4.640 0.000 0.000 0.231 303 D C 0.554 176.829 176.300 -0.042 0.000 1.216 303 D CA -0.226 53.751 54.000 -0.038 0.000 0.813 303 D CB -0.248 40.546 40.800 -0.011 0.000 1.108 303 D HN 0.238 nan 8.370 nan 0.000 0.524 304 M N 2.134 121.713 119.600 -0.034 0.000 2.080 304 M HA 0.380 4.860 4.480 0.000 0.000 0.350 304 M C -1.543 174.734 176.300 -0.038 0.000 1.143 304 M CA -0.590 54.694 55.300 -0.026 0.000 1.064 304 M CB 1.183 33.776 32.600 -0.011 0.000 1.429 304 M HN -0.280 nan 8.290 nan 0.000 0.418 305 V N 5.239 125.125 119.914 -0.046 0.000 2.439 305 V HA 0.406 4.526 4.120 0.000 0.000 0.282 305 V C -0.219 175.876 176.094 0.001 0.000 1.039 305 V CA -0.598 61.671 62.300 -0.051 0.000 0.913 305 V CB 1.520 33.281 31.823 -0.103 0.000 0.983 305 V HN 0.739 nan 8.190 nan 0.000 0.460 306 K N 4.114 124.515 120.400 0.002 0.000 2.358 306 K HA 0.708 5.028 4.320 0.000 0.000 0.260 306 K C -1.656 174.952 176.600 0.014 0.000 0.956 306 K CA -0.428 55.867 56.287 0.014 0.000 0.834 306 K CB 1.796 34.295 32.500 -0.001 0.000 1.102 306 K HN 0.504 nan 8.250 nan 0.000 0.431 307 V N 5.617 125.545 119.914 0.025 0.000 2.604 307 V HA 0.461 4.582 4.120 0.000 0.000 0.305 307 V C -0.446 175.550 176.094 -0.162 0.000 1.043 307 V CA -0.992 61.273 62.300 -0.059 0.000 0.888 307 V CB 1.737 33.515 31.823 -0.074 0.000 0.995 307 V HN 0.692 nan 8.190 nan 0.000 0.429 308 I N 3.854 124.276 120.570 -0.247 0.000 2.362 308 I HA 0.745 4.916 4.170 0.000 0.000 0.289 308 I C 0.232 176.066 176.117 -0.472 0.000 0.994 308 I CA -0.342 60.764 61.300 -0.324 0.000 1.158 308 I CB 1.416 39.235 38.000 -0.302 0.000 1.315 308 I HN 0.731 nan 8.210 nan 0.000 0.451 309 A N 6.544 129.076 122.820 -0.480 0.000 2.356 309 A HA 0.719 5.039 4.320 0.000 0.000 0.310 309 A C -1.562 175.819 177.584 -0.338 0.000 1.075 309 A CA -0.522 51.248 52.037 -0.444 0.000 0.746 309 A CB 0.808 19.546 19.000 -0.438 0.000 1.221 309 A HN 0.643 nan 8.150 nan 0.000 0.443 310 W N 1.039 122.179 121.300 -0.267 0.000 2.375 310 W HA 0.606 5.266 4.660 0.000 0.000 0.336 310 W C -0.377 176.156 176.519 0.023 0.000 1.160 310 W CA 0.416 57.578 57.345 -0.306 0.000 1.266 310 W CB 1.026 29.832 29.460 -1.089 0.000 1.195 310 W HN 0.685 nan 8.180 nan 0.000 0.599 311 Y N -0.539 119.818 120.300 0.095 0.000 2.480 311 Y HA 0.249 4.799 4.550 0.000 0.000 0.329 311 Y C -1.136 174.832 175.900 0.112 0.000 1.127 311 Y CA -2.207 55.951 58.100 0.097 0.000 1.037 311 Y CB 0.636 39.138 38.460 0.071 0.000 1.320 311 Y HN 0.343 nan 8.280 nan 0.000 0.446 312 D N 4.091 124.624 120.400 0.223 0.000 2.422 312 D HA 0.032 4.672 4.640 0.000 0.000 0.227 312 D C 0.675 177.082 176.300 0.178 0.000 1.190 312 D CA 0.092 54.177 54.000 0.141 0.000 0.905 312 D CB 0.476 41.415 40.800 0.232 0.000 1.034 312 D HN 0.848 nan 8.370 nan 0.000 0.507 313 N N 3.125 121.835 118.700 0.018 0.000 2.348 313 N HA -0.196 4.544 4.740 0.000 0.000 0.185 313 N C 0.774 176.393 175.510 0.182 0.000 1.019 313 N CA 0.992 54.119 53.050 0.128 0.000 0.880 313 N CB 0.161 38.609 38.487 -0.064 0.000 0.965 313 N HN 0.555 nan 8.380 nan 0.000 0.437 314 E N -0.322 119.982 120.200 0.173 0.000 2.065 314 E HA -0.010 4.340 4.350 0.000 0.000 0.191 314 E C 1.674 178.452 176.600 0.297 0.000 0.960 314 E CA 0.003 56.529 56.400 0.211 0.000 0.824 314 E CB -0.233 29.565 29.700 0.164 0.000 0.793 314 E HN 0.333 nan 8.360 nan 0.000 0.459 315 W N 1.745 123.101 121.300 0.093 0.000 2.408 315 W HA -0.060 4.600 4.660 0.000 0.000 0.311 315 W C 2.042 178.625 176.519 0.107 0.000 1.190 315 W CA 1.833 59.225 57.345 0.078 0.000 1.321 315 W CB -0.343 29.139 29.460 0.037 0.000 1.143 315 W HN 0.112 nan 8.180 nan 0.000 0.501 316 G N -0.384 108.617 108.800 0.335 0.000 2.442 316 G HA2 -0.400 3.560 3.960 0.000 0.000 0.219 316 G HA3 -0.400 3.560 3.960 0.000 0.000 0.219 316 G C 1.307 176.280 174.900 0.123 0.000 1.141 316 G CA 1.254 46.481 45.100 0.212 0.000 0.763 316 G HN 0.432 nan 8.290 nan 0.000 0.554 317 Y N 1.895 122.245 120.300 0.083 0.000 2.200 317 Y HA -0.058 4.492 4.550 0.000 0.000 0.290 317 Y C 3.030 178.933 175.900 0.005 0.000 1.137 317 Y CA 1.689 59.827 58.100 0.062 0.000 1.163 317 Y CB -0.092 38.432 38.460 0.106 0.000 0.988 317 Y HN 0.215 nan 8.280 nan 0.000 0.518 318 S N 0.196 115.906 115.700 0.018 0.000 2.423 318 S HA -0.186 4.285 4.470 0.000 0.000 0.231 318 S C 1.776 176.215 174.600 -0.268 0.000 1.014 318 S CA 1.097 59.242 58.200 -0.092 0.000 0.965 318 S CB -0.224 62.937 63.200 -0.066 0.000 0.785 318 S HN 0.531 nan 8.310 nan 0.000 0.495 319 Q N 0.692 120.268 119.800 -0.373 0.000 2.167 319 Q HA 0.051 4.391 4.340 0.000 0.000 0.202 319 Q C 2.118 177.980 176.000 -0.229 0.000 0.970 319 Q CA 0.790 56.380 55.803 -0.355 0.000 0.855 319 Q CB -0.166 28.377 28.738 -0.325 0.000 0.911 319 Q HN 0.359 nan 8.270 nan 0.000 0.438 320 R N 0.034 120.392 120.500 -0.238 0.000 2.090 320 R HA -0.023 4.317 4.340 0.000 0.000 0.228 320 R C 2.360 178.517 176.300 -0.238 0.000 1.110 320 R CA 0.569 56.532 56.100 -0.229 0.000 0.973 320 R CB -0.973 29.168 30.300 -0.266 0.000 0.869 320 R HN 0.123 nan 8.270 nan 0.000 0.440 321 V N 0.768 120.504 119.914 -0.296 0.000 2.287 321 V HA -0.209 3.911 4.120 0.000 0.000 0.248 321 V C 2.576 178.689 176.094 0.031 0.000 1.053 321 V CA 1.605 63.815 62.300 -0.149 0.000 1.027 321 V CB -0.548 31.243 31.823 -0.053 0.000 0.646 321 V HN 0.007 nan 8.190 nan 0.000 0.447 322 V N 0.177 120.113 119.914 0.036 0.000 2.287 322 V HA -0.278 3.842 4.120 0.000 0.000 0.248 322 V C 2.323 178.386 176.094 -0.053 0.000 1.053 322 V CA 2.269 64.563 62.300 -0.010 0.000 1.027 322 V CB -0.741 30.938 31.823 -0.240 0.000 0.646 322 V HN 0.549 nan 8.190 nan 0.000 0.447 323 D N -0.156 120.188 120.400 -0.094 0.000 2.092 323 D HA -0.172 4.469 4.640 0.000 0.000 0.193 323 D C 1.955 178.199 176.300 -0.092 0.000 0.994 323 D CA 1.286 55.232 54.000 -0.089 0.000 0.828 323 D CB -0.400 40.346 40.800 -0.090 0.000 0.963 323 D HN 0.328 nan 8.370 nan 0.000 0.450 324 L N 0.708 121.866 121.223 -0.108 0.000 2.083 324 L HA -0.066 4.274 4.340 0.000 0.000 0.209 324 L C 2.075 178.849 176.870 -0.160 0.000 1.083 324 L CA 1.577 56.323 54.840 -0.156 0.000 0.752 324 L CB -0.707 41.266 42.059 -0.143 0.000 0.899 324 L HN -0.023 nan 8.230 nan 0.000 0.433 325 A N -0.878 121.899 122.820 -0.072 0.000 1.902 325 A HA -0.212 4.109 4.320 0.000 0.000 0.217 325 A C 1.974 179.537 177.584 -0.036 0.000 1.181 325 A CA 1.796 53.815 52.037 -0.030 0.000 0.623 325 A CB -0.802 18.247 19.000 0.081 0.000 0.818 325 A HN 0.485 nan 8.150 nan 0.000 0.443 326 D N -0.031 120.344 120.400 -0.042 0.000 2.182 326 D HA -0.114 4.526 4.640 0.000 0.000 0.201 326 D C 1.746 178.025 176.300 -0.034 0.000 0.986 326 D CA 0.998 54.976 54.000 -0.037 0.000 0.847 326 D CB -0.282 40.489 40.800 -0.047 0.000 0.942 326 D HN 0.549 nan 8.370 nan 0.000 0.467 327 I N -0.074 120.447 120.570 -0.082 0.000 2.286 327 I HA -0.190 3.980 4.170 0.000 0.000 0.245 327 I C 2.319 178.410 176.117 -0.044 0.000 1.104 327 I CA 0.385 61.631 61.300 -0.089 0.000 1.397 327 I CB -0.049 37.834 38.000 -0.195 0.000 1.072 327 I HN -0.112 nan 8.210 nan 0.000 0.417 328 V N 1.222 121.060 119.914 -0.128 0.000 2.287 328 V HA -0.349 3.771 4.120 0.000 0.000 0.248 328 V C 2.735 179.045 176.094 0.359 0.000 1.053 328 V CA 2.222 64.571 62.300 0.081 0.000 1.027 328 V CB -0.969 30.897 31.823 0.071 0.000 0.646 328 V HN 0.510 nan 8.190 nan 0.000 0.447 329 A N 0.142 123.083 122.820 0.201 0.000 1.902 329 A HA -0.267 4.053 4.320 0.000 0.000 0.217 329 A C 2.000 179.690 177.584 0.177 0.000 1.181 329 A CA 2.232 54.371 52.037 0.171 0.000 0.623 329 A CB -0.884 18.129 19.000 0.021 0.000 0.818 329 A HN 0.720 nan 8.150 nan 0.000 0.443 330 N N -0.577 118.190 118.700 0.113 0.000 2.309 330 N HA -0.086 4.654 4.740 0.000 0.000 0.182 330 N C 0.688 176.254 175.510 0.094 0.000 1.018 330 N CA 0.857 53.956 53.050 0.081 0.000 0.876 330 N CB 0.030 38.542 38.487 0.043 0.000 0.972 330 N HN 0.231 nan 8.380 nan 0.000 0.434 331 K N -0.165 120.325 120.400 0.151 0.000 2.399 331 K HA 0.049 4.369 4.320 0.000 0.000 0.204 331 K C -0.340 176.191 176.600 -0.115 0.000 1.023 331 K CA -0.264 56.071 56.287 0.080 0.000 1.127 331 K CB -0.005 32.608 32.500 0.189 0.000 0.856 331 K HN 0.261 nan 8.250 nan 0.000 0.514 332 W N 3.162 124.323 121.300 -0.233 0.000 2.264 332 W HA -0.007 4.653 4.660 0.000 0.000 0.331 332 W C -0.064 176.068 176.519 -0.644 0.000 1.364 332 W CA 0.731 57.719 57.345 -0.595 0.000 1.253 332 W CB 0.448 29.853 29.460 -0.092 0.000 1.215 332 W HN 0.160 nan 8.180 nan 0.000 0.561 333 Q N 0.000 119.048 119.800 -1.254 0.000 2.315 333 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 333 Q CA 0.000 55.542 55.803 -0.435 0.000 1.022 333 Q CB 0.000 28.533 28.738 -0.342 0.000 1.108 333 Q HN 0.000 nan 8.270 nan 0.000 0.481