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 1rm5_1_B 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 GDQRLLDAAX HRDLRRARAA DATA SEQUENCE CLNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RESADNELKG ILSVCDEPLV SIDFRCTDVS STIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NKWQA 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 0.000 176.504 176.600 -0.160 0.000 0.988 0 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 0 K CB 0.000 32.440 32.500 -0.099 0.000 1.064 1 L N 2.633 123.754 121.223 -0.170 0.000 2.296 1 L HA 0.580 4.920 4.340 -0.000 0.000 0.286 1 L C -1.077 175.691 176.870 -0.171 0.000 1.023 1 L CA -0.417 54.280 54.840 -0.239 0.000 0.812 1 L CB 1.332 43.237 42.059 -0.257 0.000 1.223 1 L HN -0.040 nan 8.230 nan 0.000 0.421 2 K N 3.319 123.610 120.400 -0.182 0.000 2.378 2 K HA 0.422 4.742 4.320 -0.000 0.000 0.288 2 K C -1.013 175.504 176.600 -0.139 0.000 1.057 2 K CA 0.161 56.370 56.287 -0.131 0.000 0.971 2 K CB 0.585 33.016 32.500 -0.114 0.000 0.975 2 K HN 0.407 nan 8.250 nan 0.000 0.475 3 V N 2.325 122.173 119.914 -0.111 0.000 2.555 3 V HA 0.750 4.870 4.120 -0.000 0.000 0.302 3 V C -0.404 175.595 176.094 -0.160 0.000 1.038 3 V CA -1.138 61.089 62.300 -0.121 0.000 0.887 3 V CB 1.821 33.630 31.823 -0.023 0.000 0.991 3 V HN 0.781 nan 8.190 nan 0.000 0.434 4 A N 5.194 127.841 122.820 -0.288 0.000 2.355 4 A HA 0.888 5.208 4.320 -0.000 0.000 0.317 4 A C -0.836 176.596 177.584 -0.252 0.000 1.094 4 A CA -0.572 51.245 52.037 -0.367 0.000 0.764 4 A CB 0.952 19.396 19.000 -0.926 0.000 1.230 4 A HN 0.764 nan 8.150 nan 0.000 0.448 5 I N 2.742 123.257 120.570 -0.090 0.000 2.328 5 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 5 I C 0.070 176.236 176.117 0.082 0.000 1.012 5 I CA -0.246 61.052 61.300 -0.003 0.000 1.195 5 I CB 1.248 39.331 38.000 0.139 0.000 1.350 5 I HN 0.691 nan 8.210 nan 0.000 0.464 6 N N 6.046 124.793 118.700 0.077 0.000 2.527 6 N HA 0.404 5.144 4.740 -0.000 0.000 0.236 6 N C -0.255 175.384 175.510 0.215 0.000 0.999 6 N CA 0.005 53.182 53.050 0.211 0.000 0.935 6 N CB 1.098 39.743 38.487 0.264 0.000 1.132 6 N HN 0.943 nan 8.380 nan 0.000 0.511 7 G N 3.232 112.176 108.800 0.240 0.000 3.224 7 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.684 7 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.684 7 G C -0.883 174.196 174.900 0.299 0.000 1.180 7 G CA -0.811 44.429 45.100 0.234 0.000 1.099 7 G HN 0.518 nan 8.290 nan 0.000 0.476 8 F N 3.661 123.670 119.950 0.097 0.000 2.759 8 F HA 0.531 5.058 4.527 -0.000 0.000 0.322 8 F C 1.182 177.032 175.800 0.083 0.000 1.199 8 F CA -0.174 57.880 58.000 0.090 0.000 1.272 8 F CB 0.035 39.089 39.000 0.090 0.000 1.467 8 F HN 0.630 nan 8.300 nan 0.000 0.561 9 G N 0.978 109.815 108.800 0.063 0.000 2.695 9 G HA2 0.161 4.121 3.960 -0.000 0.000 0.213 9 G HA3 0.161 4.121 3.960 -0.000 0.000 0.213 9 G C 1.097 175.959 174.900 -0.064 0.000 1.406 9 G CA -0.367 44.736 45.100 0.006 0.000 1.049 9 G HN 0.102 nan 8.290 nan 0.000 0.573 10 R N -0.717 119.777 120.500 -0.011 0.000 2.094 10 R HA -0.072 4.268 4.340 -0.000 0.000 0.239 10 R C 2.420 178.726 176.300 0.010 0.000 1.137 10 R CA 0.917 57.015 56.100 -0.003 0.000 0.943 10 R CB -0.937 29.387 30.300 0.040 0.000 0.850 10 R HN 0.413 nan 8.270 nan 0.000 0.433 11 I N -0.198 120.401 120.570 0.049 0.000 2.315 11 I HA -0.097 4.073 4.170 -0.000 0.000 0.248 11 I C 2.364 178.531 176.117 0.084 0.000 1.117 11 I CA 1.407 62.764 61.300 0.095 0.000 1.404 11 I CB -1.719 36.359 38.000 0.130 0.000 1.071 11 I HN 0.209 nan 8.210 nan 0.000 0.419 12 G N 1.153 109.982 108.800 0.048 0.000 2.421 12 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 12 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 12 G C 1.857 176.746 174.900 -0.019 0.000 1.171 12 G CA 0.304 45.460 45.100 0.093 0.000 0.775 12 G HN 0.325 nan 8.290 nan 0.000 0.543 13 R N 0.098 120.386 120.500 -0.354 0.000 2.090 13 R HA 0.021 4.361 4.340 -0.000 0.000 0.228 13 R C 2.374 178.567 176.300 -0.178 0.000 1.110 13 R CA 1.139 56.938 56.100 -0.502 0.000 0.973 13 R CB -0.412 29.507 30.300 -0.635 0.000 0.869 13 R HN 0.294 nan 8.270 nan 0.000 0.440 14 N N 0.724 119.387 118.700 -0.062 0.000 2.120 14 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 14 N C 1.401 176.868 175.510 -0.071 0.000 1.024 14 N CA 1.002 54.053 53.050 0.002 0.000 0.852 14 N CB -0.260 38.274 38.487 0.078 0.000 1.003 14 N HN 0.092 nan 8.380 nan 0.000 0.424 15 F N 1.212 121.086 119.950 -0.127 0.000 2.126 15 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 15 F C 1.965 177.707 175.800 -0.096 0.000 1.096 15 F CA 1.012 58.934 58.000 -0.131 0.000 1.255 15 F CB -0.361 38.600 39.000 -0.064 0.000 0.997 15 F HN 0.046 nan 8.300 nan 0.000 0.479 16 L N 1.363 122.530 121.223 -0.092 0.000 2.017 16 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 16 L C 0.981 177.741 176.870 -0.183 0.000 1.073 16 L CA 1.651 56.418 54.840 -0.122 0.000 0.745 16 L CB -1.086 41.045 42.059 0.119 0.000 0.894 16 L HN 0.130 nan 8.230 nan 0.000 0.432 17 R N -0.021 120.357 120.500 -0.204 0.000 3.152 17 R HA -0.016 4.324 4.340 -0.000 0.000 0.209 17 R C 0.491 176.770 176.300 -0.036 0.000 1.649 17 R CA 0.580 56.585 56.100 -0.159 0.000 1.185 17 R CB -0.544 29.614 30.300 -0.238 0.000 1.258 17 R HN 0.428 nan 8.270 nan 0.000 0.656 18 H N -0.211 118.795 119.070 -0.107 0.000 4.668 18 H HA -0.190 4.366 4.556 -0.000 0.000 0.095 18 H C 1.368 176.724 175.328 0.047 0.000 0.599 18 H CA 1.719 57.781 56.048 0.023 0.000 1.148 18 H CB -1.227 28.637 29.762 0.170 0.000 0.502 18 H HN 0.593 nan 8.280 nan 0.000 0.702 19 G N 1.444 110.260 108.800 0.026 0.000 2.880 19 G HA2 0.055 4.015 3.960 -0.000 0.000 0.209 19 G HA3 0.055 4.015 3.960 -0.000 0.000 0.209 19 G C 0.537 175.413 174.900 -0.040 0.000 1.157 19 G CA 0.123 45.224 45.100 0.000 0.000 0.779 19 G HN 0.258 nan 8.290 nan 0.000 0.539 20 R N 0.631 121.091 120.500 -0.067 0.000 2.641 20 R HA 0.252 4.592 4.340 -0.000 0.000 0.269 20 R C -0.060 176.198 176.300 -0.070 0.000 1.074 20 R CA -0.251 55.810 56.100 -0.065 0.000 1.133 20 R CB 0.682 30.932 30.300 -0.084 0.000 1.029 20 R HN 0.141 nan 8.270 nan 0.000 0.488 21 K N 2.066 122.435 120.400 -0.051 0.000 2.213 21 K HA -0.018 4.302 4.320 -0.000 0.000 0.270 21 K C -0.566 176.007 176.600 -0.044 0.000 1.002 21 K CA -0.236 56.022 56.287 -0.048 0.000 0.868 21 K CB 0.679 33.158 32.500 -0.034 0.000 1.093 21 K HN 0.601 nan 8.250 nan 0.000 0.454 22 D N 2.824 123.196 120.400 -0.046 0.000 3.278 22 D HA -0.168 4.472 4.640 -0.000 0.000 0.233 22 D C -1.478 174.796 176.300 -0.043 0.000 1.149 22 D CA 0.736 54.712 54.000 -0.040 0.000 0.957 22 D CB -0.388 40.393 40.800 -0.032 0.000 0.913 22 D HN 0.492 nan 8.370 nan 0.000 0.409 23 S N 2.951 118.621 115.700 -0.049 0.000 2.508 23 S HA 0.599 5.069 4.470 -0.000 0.000 0.284 23 S C -1.149 173.422 174.600 -0.049 0.000 1.192 23 S CA -0.916 57.253 58.200 -0.052 0.000 1.070 23 S CB 1.728 64.891 63.200 -0.062 0.000 1.004 23 S HN 0.316 nan 8.310 nan 0.000 0.493 24 P HA 0.237 nan 4.420 nan 0.000 0.257 24 P C -0.508 176.752 177.300 -0.066 0.000 1.281 24 P CA 0.119 63.185 63.100 -0.055 0.000 0.826 24 P CB 0.014 31.685 31.700 -0.049 0.000 1.237 25 L N -0.086 121.104 121.223 -0.055 0.000 2.330 25 L HA 0.572 4.912 4.340 -0.000 0.000 0.271 25 L C -0.400 176.445 176.870 -0.042 0.000 1.013 25 L CA -0.698 54.113 54.840 -0.048 0.000 0.816 25 L CB 1.746 43.795 42.059 -0.017 0.000 1.287 25 L HN -0.245 nan 8.230 nan 0.000 0.435 26 D N 0.936 121.312 120.400 -0.039 0.000 2.386 26 D HA 0.307 4.947 4.640 -0.000 0.000 0.247 26 D C -1.111 175.181 176.300 -0.013 0.000 1.336 26 D CA -0.287 53.697 54.000 -0.026 0.000 0.976 26 D CB 1.730 42.506 40.800 -0.040 0.000 1.257 26 D HN 0.084 nan 8.370 nan 0.000 0.570 27 V N 4.240 124.163 119.914 0.015 0.000 2.470 27 V HA 0.138 4.258 4.120 -0.000 0.000 0.276 27 V C 1.550 177.653 176.094 0.016 0.000 1.040 27 V CA 0.034 62.353 62.300 0.032 0.000 1.008 27 V CB 0.964 32.832 31.823 0.076 0.000 0.990 27 V HN 0.620 nan 8.190 nan 0.000 0.477 28 V N 3.093 123.006 119.914 -0.000 0.000 3.612 28 V HA 0.477 4.597 4.120 -0.000 0.000 0.268 28 V C 0.338 176.444 176.094 0.019 0.000 1.365 28 V CA 0.193 62.497 62.300 0.006 0.000 1.044 28 V CB 0.865 32.688 31.823 -0.000 0.000 0.820 28 V HN 0.521 nan 8.190 nan 0.000 0.444 29 V N 0.416 120.340 119.914 0.016 0.000 3.087 29 V HA 0.681 4.801 4.120 -0.000 0.000 0.306 29 V C -1.810 174.304 176.094 0.033 0.000 1.187 29 V CA -0.708 61.623 62.300 0.052 0.000 0.999 29 V CB 2.574 34.492 31.823 0.158 0.000 1.049 29 V HN 0.331 nan 8.190 nan 0.000 0.431 30 I N 3.751 124.332 120.570 0.019 0.000 2.619 30 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 30 I C -0.990 175.143 176.117 0.027 0.000 1.100 30 I CA -0.685 60.587 61.300 -0.047 0.000 1.043 30 I CB 2.266 40.062 38.000 -0.340 0.000 1.239 30 I HN 0.672 nan 8.210 nan 0.000 0.420 31 N N 4.037 122.801 118.700 0.106 0.000 2.699 31 N HA 0.153 4.893 4.740 -0.000 0.000 0.232 31 N C -1.309 174.265 175.510 0.107 0.000 1.027 31 N CA -0.277 52.854 53.050 0.136 0.000 0.920 31 N CB 0.572 39.206 38.487 0.246 0.000 1.148 31 N HN 0.436 nan 8.380 nan 0.000 0.509 32 D N 2.021 122.451 120.400 0.050 0.000 2.427 32 D HA 0.092 4.732 4.640 -0.000 0.000 0.226 32 D C 0.291 176.643 176.300 0.087 0.000 1.076 32 D CA -0.297 53.759 54.000 0.093 0.000 0.849 32 D CB 0.950 41.783 40.800 0.056 0.000 1.052 32 D HN 0.559 nan 8.370 nan 0.000 0.515 33 T N 0.838 115.454 114.554 0.102 0.000 3.509 33 T HA 0.353 4.703 4.350 -0.000 0.000 0.250 33 T C 0.813 175.558 174.700 0.075 0.000 1.076 33 T CA -0.531 61.616 62.100 0.078 0.000 0.966 33 T CB -0.010 68.905 68.868 0.079 0.000 1.046 33 T HN 0.275 nan 8.240 nan 0.000 0.591 37 V N 0.654 120.593 119.914 0.042 0.000 2.427 37 V HA -0.005 4.115 4.120 -0.000 0.000 0.248 37 V C 2.551 178.685 176.094 0.067 0.000 1.051 37 V CA 2.930 65.253 62.300 0.038 0.000 1.048 37 V CB -0.253 31.586 31.823 0.027 0.000 0.666 37 V HN 0.765 nan 8.190 nan 0.000 0.456 38 K N -0.735 119.709 120.400 0.073 0.000 2.116 38 K HA -0.195 4.125 4.320 -0.000 0.000 0.203 38 K C 2.263 178.950 176.600 0.143 0.000 1.052 38 K CA 1.686 58.031 56.287 0.096 0.000 0.952 38 K CB -0.164 32.376 32.500 0.067 0.000 0.729 38 K HN 0.630 nan 8.250 nan 0.000 0.446 39 Q N 0.013 119.892 119.800 0.132 0.000 2.084 39 Q HA -0.137 4.202 4.340 -0.000 0.000 0.202 39 Q C 1.846 177.988 176.000 0.237 0.000 0.978 39 Q CA 1.593 57.500 55.803 0.174 0.000 0.844 39 Q CB -0.134 28.687 28.738 0.138 0.000 0.898 39 Q HN 0.425 nan 8.270 nan 0.000 0.426 40 A N -0.249 122.706 122.820 0.226 0.000 1.930 40 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 40 A C 2.133 179.907 177.584 0.317 0.000 1.175 40 A CA 1.698 53.934 52.037 0.332 0.000 0.627 40 A CB -0.781 18.301 19.000 0.136 0.000 0.815 40 A HN 0.429 nan 8.150 nan 0.000 0.443 41 S N -1.458 114.372 115.700 0.216 0.000 2.355 41 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 41 S C 2.021 176.747 174.600 0.210 0.000 1.031 41 S CA 1.724 60.036 58.200 0.188 0.000 0.993 41 S CB -0.473 62.814 63.200 0.145 0.000 0.859 41 S HN 0.791 nan 8.310 nan 0.000 0.453 42 H N 0.885 120.049 119.070 0.157 0.000 2.326 42 H HA 0.183 4.739 4.556 -0.000 0.000 0.301 42 H C 1.794 177.253 175.328 0.218 0.000 1.081 42 H CA 1.887 58.059 56.048 0.207 0.000 1.334 42 H CB -0.299 29.581 29.762 0.197 0.000 1.385 42 H HN 0.341 nan 8.280 nan 0.000 0.504 43 L N -0.041 121.304 121.223 0.203 0.000 2.465 43 L HA -0.049 4.291 4.340 -0.000 0.000 0.224 43 L C 1.889 178.772 176.870 0.021 0.000 1.145 43 L CA 0.203 55.104 54.840 0.101 0.000 0.834 43 L CB -0.101 42.037 42.059 0.133 0.000 0.944 43 L HN 0.314 nan 8.230 nan 0.000 0.451 44 L N -0.555 120.704 121.223 0.060 0.000 2.249 44 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 44 L C 2.332 179.191 176.870 -0.018 0.000 1.090 44 L CA 1.610 56.461 54.840 0.018 0.000 0.802 44 L CB -0.445 41.724 42.059 0.183 0.000 0.947 44 L HN -0.029 nan 8.230 nan 0.000 0.453 45 K N -0.847 119.501 120.400 -0.087 0.000 2.137 45 K HA -0.008 4.312 4.320 -0.000 0.000 0.202 45 K C -0.408 175.899 176.600 -0.487 0.000 1.052 45 K CA 0.685 56.803 56.287 -0.282 0.000 0.961 45 K CB 0.031 32.198 32.500 -0.557 0.000 0.741 45 K HN 0.254 nan 8.250 nan 0.000 0.452 46 Y N 0.693 120.938 120.300 -0.092 0.000 2.335 46 Y HA 0.318 4.868 4.550 -0.000 0.000 0.338 46 Y C -0.339 175.512 175.900 -0.082 0.000 0.977 46 Y CA -1.478 56.555 58.100 -0.111 0.000 1.114 46 Y CB 1.458 39.778 38.460 -0.233 0.000 1.182 46 Y HN -0.093 nan 8.280 nan 0.000 0.463 47 D N 0.812 121.265 120.400 0.087 0.000 2.936 47 D HA 0.202 4.842 4.640 -0.000 0.000 0.238 47 D C -0.066 176.257 176.300 0.038 0.000 1.248 47 D CA -0.222 53.799 54.000 0.036 0.000 0.903 47 D CB 2.150 42.944 40.800 -0.010 0.000 1.544 47 D HN 0.495 nan 8.370 nan 0.000 0.543 48 S N 2.409 118.131 115.700 0.036 0.000 2.474 48 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 48 S C 1.594 176.201 174.600 0.011 0.000 0.997 48 S CA 0.558 58.776 58.200 0.030 0.000 0.949 48 S CB 0.288 63.512 63.200 0.040 0.000 0.766 48 S HN 0.526 nan 8.310 nan 0.000 0.517 49 I N -0.273 120.297 120.570 0.001 0.000 3.718 49 I HA 0.229 4.399 4.170 -0.000 0.000 0.297 49 I C 1.456 177.544 176.117 -0.048 0.000 1.220 49 I CA 0.688 61.976 61.300 -0.020 0.000 1.381 49 I CB -0.034 37.959 38.000 -0.011 0.000 1.238 49 I HN 0.157 nan 8.210 nan 0.000 0.448 50 L N -0.236 120.960 121.223 -0.046 0.000 2.477 50 L HA 0.425 4.765 4.340 -0.000 0.000 0.220 50 L C 1.004 177.833 176.870 -0.068 0.000 1.106 50 L CA 0.342 55.127 54.840 -0.090 0.000 0.851 50 L CB -0.515 41.495 42.059 -0.083 0.000 0.994 50 L HN 0.386 nan 8.230 nan 0.000 0.462 51 G N 0.047 108.833 108.800 -0.023 0.000 2.757 51 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.638 51 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.638 51 G C -0.227 174.696 174.900 0.038 0.000 1.344 51 G CA -0.621 44.483 45.100 0.007 0.000 0.855 51 G HN -0.032 nan 8.290 nan 0.000 0.537 52 T N 1.352 115.946 114.554 0.067 0.000 2.902 52 T HA 0.349 4.699 4.350 -0.000 0.000 0.301 52 T C 0.386 175.141 174.700 0.091 0.000 1.012 52 T CA 0.273 62.411 62.100 0.063 0.000 1.151 52 T CB 0.511 69.430 68.868 0.084 0.000 0.946 52 T HN 0.806 nan 8.240 nan 0.000 0.542 53 F N 3.661 123.529 119.950 -0.136 0.000 2.541 53 F HA 0.144 4.671 4.527 -0.000 0.000 0.378 53 F C 0.635 176.383 175.800 -0.087 0.000 1.068 53 F CA -1.940 55.999 58.000 -0.102 0.000 1.199 53 F CB 0.062 38.986 39.000 -0.127 0.000 1.091 53 F HN 0.505 nan 8.300 nan 0.000 0.555 54 D N 5.032 125.433 120.400 0.002 0.000 2.558 54 D HA 0.503 5.143 4.640 -0.000 0.000 0.221 54 D C -1.021 175.012 176.300 -0.445 0.000 1.143 54 D CA 0.265 54.162 54.000 -0.173 0.000 1.010 54 D CB -0.406 40.373 40.800 -0.035 0.000 1.068 54 D HN 0.729 nan 8.370 nan 0.000 0.511 55 A N 2.773 125.236 122.820 -0.596 0.000 2.586 55 A HA 0.265 4.585 4.320 -0.000 0.000 0.296 55 A C -1.146 176.188 177.584 -0.417 0.000 1.040 55 A CA -0.977 50.708 52.037 -0.588 0.000 0.701 55 A CB 0.959 19.322 19.000 -1.060 0.000 1.277 55 A HN 0.315 nan 8.150 nan 0.000 0.413 56 D N 2.104 122.358 120.400 -0.244 0.000 2.344 56 D HA 0.354 4.994 4.640 -0.000 0.000 0.253 56 D C -0.656 175.562 176.300 -0.136 0.000 1.255 56 D CA 0.445 54.355 54.000 -0.151 0.000 0.894 56 D CB 0.746 41.495 40.800 -0.085 0.000 1.067 56 D HN 0.233 nan 8.370 nan 0.000 0.492 57 V N 4.893 124.740 119.914 -0.112 0.000 2.435 57 V HA 0.450 4.570 4.120 -0.000 0.000 0.290 57 V C 0.303 176.393 176.094 -0.006 0.000 1.030 57 V CA -0.555 61.717 62.300 -0.046 0.000 0.881 57 V CB 1.682 33.500 31.823 -0.009 0.000 0.983 57 V HN 0.522 nan 8.190 nan 0.000 0.445 58 K N 2.145 122.554 120.400 0.015 0.000 2.556 58 K HA 0.588 4.908 4.320 -0.000 0.000 0.274 58 K C 0.003 176.625 176.600 0.037 0.000 0.966 58 K CA -0.406 55.899 56.287 0.030 0.000 0.865 58 K CB 2.463 34.974 32.500 0.018 0.000 1.444 58 K HN 0.801 nan 8.250 nan 0.000 0.433 59 T N -0.526 114.055 114.554 0.044 0.000 3.018 59 T HA 0.387 4.737 4.350 -0.000 0.000 0.338 59 T C 1.355 176.071 174.700 0.027 0.000 1.208 59 T CA 0.011 62.135 62.100 0.040 0.000 0.963 59 T CB -0.208 68.687 68.868 0.046 0.000 1.697 59 T HN 0.721 nan 8.240 nan 0.000 0.560 60 G N 0.112 108.922 108.800 0.017 0.000 3.294 60 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.766 60 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.766 60 G C 0.441 175.350 174.900 0.016 0.000 0.908 60 G CA 1.082 46.191 45.100 0.015 0.000 0.931 60 G HN 0.870 nan 8.290 nan 0.000 1.165 61 D N -1.137 119.271 120.400 0.013 0.000 2.563 61 D HA 0.178 4.818 4.640 -0.000 0.000 0.237 61 D C 1.380 177.687 176.300 0.011 0.000 1.282 61 D CA 0.697 54.705 54.000 0.013 0.000 0.816 61 D CB 0.009 40.815 40.800 0.011 0.000 1.066 61 D HN 0.326 nan 8.370 nan 0.000 0.501 62 S N -1.322 114.384 115.700 0.010 0.000 2.911 62 S HA 0.663 5.133 4.470 -0.000 0.000 0.261 62 S C 0.288 174.893 174.600 0.007 0.000 1.021 62 S CA -0.032 58.173 58.200 0.008 0.000 1.222 62 S CB 1.109 64.314 63.200 0.008 0.000 1.171 62 S HN 0.242 nan 8.310 nan 0.000 0.669 63 A N 1.265 124.089 122.820 0.007 0.000 2.515 63 A HA 0.786 5.106 4.320 -0.000 0.000 0.292 63 A C -1.451 176.138 177.584 0.007 0.000 1.065 63 A CA -0.827 51.212 52.037 0.004 0.000 0.641 63 A CB 0.291 19.296 19.000 0.008 0.000 1.306 63 A HN 0.939 nan 8.150 nan 0.000 0.441 64 I N -2.310 118.263 120.570 0.005 0.000 3.145 64 I HA 0.910 5.080 4.170 -0.000 0.000 0.313 64 I C -0.347 175.779 176.117 0.016 0.000 1.122 64 I CA -0.854 60.456 61.300 0.016 0.000 0.987 64 I CB 2.140 40.153 38.000 0.022 0.000 1.236 64 I HN 0.650 nan 8.210 nan 0.000 0.453 65 S N 1.805 117.516 115.700 0.019 0.000 2.532 65 S HA 0.760 5.230 4.470 -0.000 0.000 0.299 65 S C -1.184 173.417 174.600 0.003 0.000 1.105 65 S CA -0.431 57.776 58.200 0.011 0.000 1.018 65 S CB 1.634 64.838 63.200 0.007 0.000 1.021 65 S HN 0.511 nan 8.310 nan 0.000 0.483 66 V N 4.835 124.747 119.914 -0.004 0.000 2.443 66 V HA 0.428 4.548 4.120 -0.000 0.000 0.293 66 V C -0.420 175.653 176.094 -0.034 0.000 1.021 66 V CA -0.639 61.636 62.300 -0.043 0.000 0.848 66 V CB 1.433 33.231 31.823 -0.043 0.000 0.998 66 V HN 1.057 nan 8.190 nan 0.000 0.424 67 D N 4.279 124.643 120.400 -0.061 0.000 2.882 67 D HA -0.231 4.409 4.640 -0.000 0.000 0.229 67 D C 1.293 177.596 176.300 0.005 0.000 1.167 67 D CA 1.977 55.966 54.000 -0.019 0.000 0.759 67 D CB -0.874 39.957 40.800 0.051 0.000 1.088 67 D HN 1.345 nan 8.370 nan 0.000 0.425 68 G N -0.118 108.681 108.800 -0.002 0.000 2.475 68 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.209 68 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.209 68 G C 0.393 175.299 174.900 0.012 0.000 1.127 68 G CA 0.437 45.540 45.100 0.005 0.000 0.681 68 G HN 0.555 nan 8.290 nan 0.000 0.517 69 K N 1.096 121.509 120.400 0.022 0.000 2.469 69 K HA 0.411 4.731 4.320 -0.000 0.000 0.274 69 K C -0.007 176.605 176.600 0.020 0.000 0.983 69 K CA 0.269 56.571 56.287 0.025 0.000 0.974 69 K CB 0.501 33.026 32.500 0.042 0.000 0.913 69 K HN 0.220 nan 8.250 nan 0.000 0.493 70 V N 5.499 125.424 119.914 0.017 0.000 2.581 70 V HA 0.467 4.587 4.120 -0.000 0.000 0.303 70 V C -0.132 175.971 176.094 0.015 0.000 1.041 70 V CA -0.770 61.539 62.300 0.015 0.000 0.907 70 V CB 1.470 33.300 31.823 0.012 0.000 0.994 70 V HN 0.640 nan 8.190 nan 0.000 0.442 71 I N 3.392 123.968 120.570 0.011 0.000 2.512 71 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 71 I C -0.112 176.004 176.117 -0.001 0.000 1.069 71 I CA -0.680 60.623 61.300 0.005 0.000 1.056 71 I CB 1.968 39.967 38.000 -0.001 0.000 1.229 71 I HN 0.567 nan 8.210 nan 0.000 0.429 72 K N 4.701 125.108 120.400 0.011 0.000 2.319 72 K HA 0.443 4.763 4.320 -0.000 0.000 0.265 72 K C -1.082 175.519 176.600 0.003 0.000 1.000 72 K CA -0.149 56.148 56.287 0.017 0.000 0.943 72 K CB 0.968 33.493 32.500 0.042 0.000 0.950 72 K HN 0.410 nan 8.250 nan 0.000 0.485 73 V N 4.501 124.414 119.914 -0.001 0.000 2.531 73 V HA 0.357 4.477 4.120 -0.000 0.000 0.301 73 V C -0.607 175.490 176.094 0.005 0.000 1.034 73 V CA -0.866 61.423 62.300 -0.018 0.000 0.865 73 V CB 1.658 33.459 31.823 -0.036 0.000 0.995 73 V HN 0.564 nan 8.190 nan 0.000 0.424 74 V N 2.854 122.778 119.914 0.017 0.000 3.046 74 V HA 0.717 4.837 4.120 -0.000 0.000 0.316 74 V C -0.180 175.921 176.094 0.011 0.000 1.104 74 V CA -0.553 61.751 62.300 0.007 0.000 1.006 74 V CB 2.565 34.383 31.823 -0.008 0.000 1.058 74 V HN 0.848 nan 8.190 nan 0.000 0.440 75 S N 1.729 117.427 115.700 -0.003 0.000 2.776 75 S HA 0.612 5.082 4.470 -0.000 0.000 0.284 75 S C -1.408 173.188 174.600 -0.006 0.000 1.160 75 S CA -0.480 57.727 58.200 0.012 0.000 1.051 75 S CB 1.062 64.273 63.200 0.017 0.000 1.037 75 S HN 0.919 nan 8.310 nan 0.000 0.485 76 D N 0.864 121.265 120.400 0.003 0.000 2.369 76 D HA 0.138 4.778 4.640 -0.000 0.000 0.212 76 D C 0.452 176.767 176.300 0.025 0.000 1.326 76 D CA -0.424 53.568 54.000 -0.014 0.000 0.933 76 D CB 0.857 41.609 40.800 -0.080 0.000 1.516 76 D HN 0.314 nan 8.370 nan 0.000 0.557 77 R N 2.663 123.193 120.500 0.050 0.000 2.241 77 R HA -0.012 4.328 4.340 -0.000 0.000 0.224 77 R C 0.090 176.468 176.300 0.130 0.000 1.101 77 R CA 0.540 56.702 56.100 0.104 0.000 0.995 77 R CB 0.130 30.481 30.300 0.084 0.000 0.870 77 R HN 0.237 nan 8.270 nan 0.000 0.463 78 N N 0.291 119.014 118.700 0.038 0.000 2.501 78 N HA 0.123 4.863 4.740 -0.000 0.000 0.245 78 N C -2.244 173.186 175.510 -0.134 0.000 0.974 78 N CA -2.047 50.994 53.050 -0.014 0.000 0.941 78 N CB 1.903 40.375 38.487 -0.025 0.000 1.122 78 N HN -0.126 nan 8.380 nan 0.000 0.507 79 P HA -0.177 nan 4.420 nan 0.000 0.216 79 P C 1.555 178.657 177.300 -0.329 0.000 1.150 79 P CA 1.053 63.919 63.100 -0.391 0.000 0.843 79 P CB 0.218 31.412 31.700 -0.844 0.000 0.787 80 V N -1.910 117.847 119.914 -0.261 0.000 2.688 80 V HA -0.196 3.924 4.120 -0.000 0.000 0.256 80 V C 1.631 177.621 176.094 -0.172 0.000 1.084 80 V CA 2.424 64.615 62.300 -0.182 0.000 1.103 80 V CB -1.671 30.075 31.823 -0.128 0.000 0.688 80 V HN 0.053 nan 8.190 nan 0.000 0.480 81 N N -0.419 118.164 118.700 -0.194 0.000 2.251 81 N HA 0.273 5.013 4.740 -0.000 0.000 0.217 81 N C 0.035 175.378 175.510 -0.279 0.000 1.124 81 N CA -0.169 52.770 53.050 -0.184 0.000 0.843 81 N CB -0.255 38.153 38.487 -0.133 0.000 1.024 81 N HN 0.629 nan 8.380 nan 0.000 0.501 82 L N 1.229 122.183 121.223 -0.449 0.000 2.350 82 L HA 0.395 4.735 4.340 -0.000 0.000 0.275 82 L C -1.378 175.088 176.870 -0.674 0.000 1.099 82 L CA -1.726 52.637 54.840 -0.796 0.000 0.808 82 L CB 1.125 42.268 42.059 -1.527 0.000 1.149 82 L HN 0.072 nan 8.230 nan 0.000 0.442 83 P HA -0.086 nan 4.420 nan 0.000 0.269 83 P C 0.686 178.064 177.300 0.131 0.000 1.601 83 P CA 0.395 63.401 63.100 -0.156 0.000 0.831 83 P CB -0.174 31.474 31.700 -0.086 0.000 1.688 84 W N 0.684 122.000 121.300 0.025 0.000 2.353 84 W HA -0.096 4.564 4.660 -0.000 0.000 0.319 84 W C 2.603 179.140 176.519 0.029 0.000 1.207 84 W CA 0.605 57.969 57.345 0.032 0.000 1.291 84 W CB -1.237 28.253 29.460 0.050 0.000 1.159 84 W HN 0.105 nan 8.180 nan 0.000 0.478 85 G N 0.295 109.264 108.800 0.282 0.000 2.450 85 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 85 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 85 G C 1.059 176.034 174.900 0.126 0.000 1.130 85 G CA 1.449 46.649 45.100 0.167 0.000 0.760 85 G HN 0.191 nan 8.290 nan 0.000 0.557 86 D N 0.423 120.893 120.400 0.115 0.000 2.144 86 D HA -0.031 4.609 4.640 -0.000 0.000 0.200 86 D C 2.451 178.807 176.300 0.094 0.000 0.978 86 D CA 0.784 54.834 54.000 0.083 0.000 0.833 86 D CB -0.095 40.739 40.800 0.055 0.000 0.961 86 D HN 0.362 nan 8.370 nan 0.000 0.470 87 M N -0.392 119.292 119.600 0.140 0.000 2.556 87 M HA 0.137 4.617 4.480 -0.000 0.000 0.245 87 M C 0.818 177.172 176.300 0.088 0.000 1.128 87 M CA 0.302 55.675 55.300 0.122 0.000 1.069 87 M CB 0.671 33.379 32.600 0.179 0.000 1.469 87 M HN -0.036 nan 8.290 nan 0.000 0.494 88 G N 2.456 111.315 108.800 0.098 0.000 2.324 88 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.292 88 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.292 88 G C -0.217 174.703 174.900 0.033 0.000 1.079 88 G CA -0.445 44.695 45.100 0.068 0.000 1.026 88 G HN 0.339 nan 8.290 nan 0.000 0.506 89 I N 0.644 121.235 120.570 0.035 0.000 2.556 89 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 89 I C 1.044 177.134 176.117 -0.046 0.000 1.114 89 I CA -0.340 60.916 61.300 -0.074 0.000 1.418 89 I CB 0.852 38.708 38.000 -0.241 0.000 1.394 89 I HN 0.201 nan 8.210 nan 0.000 0.552 90 D N 4.331 124.685 120.400 -0.077 0.000 2.202 90 D HA 0.055 4.695 4.640 -0.000 0.000 0.214 90 D C 0.342 176.669 176.300 0.045 0.000 0.967 90 D CA 1.056 55.063 54.000 0.011 0.000 0.871 90 D CB 0.535 41.219 40.800 -0.193 0.000 1.020 90 D HN 0.237 nan 8.370 nan 0.000 0.474 91 L N 0.877 122.056 121.223 -0.074 0.000 2.408 91 L HA 0.383 4.723 4.340 -0.000 0.000 0.268 91 L C -1.362 175.366 176.870 -0.237 0.000 0.986 91 L CA -0.756 54.028 54.840 -0.093 0.000 0.820 91 L CB 2.404 44.439 42.059 -0.040 0.000 1.303 91 L HN -0.321 nan 8.230 nan 0.000 0.411 92 V N 5.871 125.612 119.914 -0.289 0.000 2.417 92 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 92 V C -0.131 175.761 176.094 -0.336 0.000 1.024 92 V CA -0.597 61.445 62.300 -0.431 0.000 0.861 92 V CB 1.655 33.099 31.823 -0.632 0.000 0.985 92 V HN 0.494 nan 8.190 nan 0.000 0.436 93 I N 4.093 124.469 120.570 -0.323 0.000 2.281 93 I HA 0.249 4.419 4.170 -0.000 0.000 0.293 93 I C 0.481 176.474 176.117 -0.206 0.000 1.085 93 I CA -0.314 60.800 61.300 -0.310 0.000 1.257 93 I CB 0.757 38.462 38.000 -0.492 0.000 1.430 93 I HN 0.686 nan 8.210 nan 0.000 0.489 94 E N 5.284 125.400 120.200 -0.141 0.000 1.932 94 E HA 0.383 4.733 4.350 -0.000 0.000 0.275 94 E C 0.729 177.361 176.600 0.054 0.000 1.159 94 E CA -0.163 56.233 56.400 -0.006 0.000 0.905 94 E CB 0.366 30.104 29.700 0.062 0.000 1.059 94 E HN 0.678 nan 8.360 nan 0.000 0.400 95 G N 2.896 111.741 108.800 0.075 0.000 4.331 95 G HA2 0.005 3.965 3.960 -0.000 0.000 0.299 95 G HA3 0.005 3.965 3.960 -0.000 0.000 0.299 95 G C 0.809 175.775 174.900 0.110 0.000 1.158 95 G CA 0.171 45.322 45.100 0.084 0.000 0.916 95 G HN 0.543 nan 8.290 nan 0.000 0.553 96 T N -3.882 110.755 114.554 0.139 0.000 3.051 96 T HA 0.320 4.670 4.350 -0.000 0.000 0.255 96 T C 2.003 176.723 174.700 0.033 0.000 1.085 96 T CA 1.138 63.302 62.100 0.107 0.000 1.109 96 T CB 0.164 69.119 68.868 0.145 0.000 0.921 96 T HN 1.260 nan 8.240 nan 0.000 0.488 97 G N 0.686 109.506 108.800 0.034 0.000 2.143 97 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.249 97 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.249 97 G C 0.830 175.687 174.900 -0.072 0.000 0.981 97 G CA 0.660 45.757 45.100 -0.005 0.000 0.665 97 G HN 1.477 nan 8.290 nan 0.000 0.528 98 V N -4.509 115.303 119.914 -0.170 0.000 3.572 98 V HA 0.642 4.762 4.120 -0.000 0.000 0.260 98 V C 0.841 176.688 176.094 -0.412 0.000 1.324 98 V CA 0.372 62.454 62.300 -0.362 0.000 1.068 98 V CB -0.101 31.359 31.823 -0.606 0.000 0.837 98 V HN 0.296 nan 8.190 nan 0.000 0.450 99 F N 2.730 122.719 119.950 0.066 0.000 2.344 99 F HA 0.603 5.130 4.527 -0.000 0.000 0.344 99 F C 1.087 176.933 175.800 0.077 0.000 1.140 99 F CA -0.493 57.551 58.000 0.073 0.000 1.256 99 F CB 1.217 40.281 39.000 0.107 0.000 1.573 99 F HN 0.064 nan 8.300 nan 0.000 0.547 100 V N -2.778 117.239 119.914 0.171 0.000 3.660 100 V HA 0.189 4.309 4.120 -0.000 0.000 0.276 100 V C 0.352 176.510 176.094 0.107 0.000 1.317 100 V CA -0.002 62.373 62.300 0.124 0.000 1.097 100 V CB -0.512 31.353 31.823 0.070 0.000 0.863 100 V HN 0.347 nan 8.190 nan 0.000 0.438 101 D N -0.359 120.110 120.400 0.116 0.000 2.440 101 D HA 0.308 4.948 4.640 -0.000 0.000 0.258 101 D C 1.135 177.491 176.300 0.093 0.000 1.092 101 D CA -0.940 53.113 54.000 0.087 0.000 1.016 101 D CB 1.072 41.915 40.800 0.071 0.000 1.141 101 D HN -0.087 nan 8.370 nan 0.000 0.552 102 R N -0.365 120.175 120.500 0.067 0.000 2.105 102 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 102 R C 0.970 177.303 176.300 0.055 0.000 1.135 102 R CA 1.800 57.935 56.100 0.058 0.000 0.967 102 R CB -0.262 30.062 30.300 0.040 0.000 0.861 102 R HN 0.543 nan 8.270 nan 0.000 0.442 103 D N -0.659 119.773 120.400 0.054 0.000 2.078 103 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 103 D C 1.893 178.220 176.300 0.045 0.000 0.990 103 D CA 1.578 55.604 54.000 0.043 0.000 0.827 103 D CB -0.496 40.331 40.800 0.046 0.000 0.975 103 D HN 0.317 nan 8.370 nan 0.000 0.451 104 G N 0.456 109.321 108.800 0.109 0.000 2.459 104 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 104 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 104 G C 1.667 176.569 174.900 0.003 0.000 1.183 104 G CA 1.229 46.433 45.100 0.173 0.000 0.776 104 G HN 0.380 nan 8.290 nan 0.000 0.552 105 A N 0.816 123.706 122.820 0.116 0.000 1.930 105 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 105 A C 2.713 180.352 177.584 0.091 0.000 1.175 105 A CA 1.980 54.107 52.037 0.151 0.000 0.627 105 A CB -1.056 18.049 19.000 0.175 0.000 0.815 105 A HN 0.585 nan 8.150 nan 0.000 0.443 106 G N -0.021 108.805 108.800 0.043 0.000 2.462 106 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 106 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 106 G C 1.522 176.416 174.900 -0.011 0.000 1.121 106 G CA 1.070 46.188 45.100 0.030 0.000 0.758 106 G HN 0.623 nan 8.290 nan 0.000 0.559 107 K N -0.286 120.041 120.400 -0.122 0.000 2.286 107 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 107 K C 2.033 178.531 176.600 -0.169 0.000 1.045 107 K CA 1.000 57.164 56.287 -0.206 0.000 0.935 107 K CB -0.194 32.074 32.500 -0.387 0.000 0.737 107 K HN 0.391 nan 8.250 nan 0.000 0.460 108 H N 0.508 119.582 119.070 0.007 0.000 2.436 108 H HA 0.020 4.576 4.556 -0.000 0.000 0.294 108 H C 2.119 177.553 175.328 0.176 0.000 1.048 108 H CA 0.921 57.072 56.048 0.171 0.000 1.353 108 H CB 0.046 29.890 29.762 0.137 0.000 1.414 108 H HN 0.139 nan 8.280 nan 0.000 0.536 109 L N 0.464 121.803 121.223 0.193 0.000 2.093 109 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 109 L C 2.541 179.472 176.870 0.101 0.000 1.085 109 L CA 0.924 55.842 54.840 0.129 0.000 0.755 109 L CB -0.328 41.778 42.059 0.078 0.000 0.904 109 L HN 0.219 nan 8.230 nan 0.000 0.435 110 Q N 0.105 119.942 119.800 0.062 0.000 2.079 110 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 110 Q C 2.374 178.398 176.000 0.041 0.000 0.974 110 Q CA 1.525 57.346 55.803 0.029 0.000 0.840 110 Q CB -0.280 28.449 28.738 -0.015 0.000 0.898 110 Q HN 0.539 nan 8.270 nan 0.000 0.430 111 A N 0.031 122.886 122.820 0.059 0.000 2.178 111 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 111 A C 1.551 179.219 177.584 0.142 0.000 1.157 111 A CA 1.300 53.363 52.037 0.043 0.000 0.689 111 A CB -0.435 18.541 19.000 -0.041 0.000 0.787 111 A HN 0.549 nan 8.150 nan 0.000 0.465 112 G N -3.046 105.862 108.800 0.179 0.000 2.192 112 G HA2 0.210 4.170 3.960 -0.000 0.000 0.193 112 G HA3 0.210 4.170 3.960 -0.000 0.000 0.193 112 G C 0.344 175.370 174.900 0.210 0.000 0.999 112 G CA 0.117 45.323 45.100 0.177 0.000 0.659 112 G HN 1.475 nan 8.290 nan 0.000 0.503 113 A N 0.106 123.081 122.820 0.258 0.000 2.386 113 A HA 0.716 5.036 4.320 -0.000 0.000 0.248 113 A C 1.245 178.892 177.584 0.105 0.000 1.082 113 A CA 1.016 53.137 52.037 0.141 0.000 0.789 113 A CB 0.440 19.483 19.000 0.073 0.000 1.025 113 A HN 0.338 nan 8.150 nan 0.000 0.490 114 K N 0.206 120.660 120.400 0.090 0.000 2.128 114 K HA 0.094 4.414 4.320 -0.000 0.000 0.202 114 K C 0.676 177.324 176.600 0.081 0.000 1.050 114 K CA 0.950 57.309 56.287 0.121 0.000 0.966 114 K CB 0.167 32.820 32.500 0.255 0.000 0.759 114 K HN 0.637 nan 8.250 nan 0.000 0.454 115 K N 0.529 120.973 120.400 0.074 0.000 2.512 115 K HA 0.396 4.716 4.320 -0.000 0.000 0.263 115 K C -1.772 174.827 176.600 -0.003 0.000 0.966 115 K CA -0.645 55.672 56.287 0.050 0.000 0.851 115 K CB 2.489 35.053 32.500 0.108 0.000 1.395 115 K HN -0.228 nan 8.250 nan 0.000 0.440 116 V N 3.115 123.031 119.914 0.003 0.000 2.709 116 V HA 0.500 4.620 4.120 -0.000 0.000 0.308 116 V C -0.984 175.100 176.094 -0.017 0.000 1.062 116 V CA -0.954 61.324 62.300 -0.038 0.000 0.901 116 V CB 1.751 33.579 31.823 0.008 0.000 1.003 116 V HN 0.692 nan 8.190 nan 0.000 0.425 117 L N 5.527 126.713 121.223 -0.062 0.000 2.372 117 L HA 0.634 4.974 4.340 -0.000 0.000 0.273 117 L C -0.910 175.936 176.870 -0.041 0.000 0.989 117 L CA -0.381 54.430 54.840 -0.048 0.000 0.841 117 L CB 1.096 43.094 42.059 -0.102 0.000 1.225 117 L HN 0.592 nan 8.230 nan 0.000 0.414 118 I N 3.841 124.423 120.570 0.021 0.000 2.352 118 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 118 I C 1.095 177.256 176.117 0.073 0.000 1.036 118 I CA -0.228 61.104 61.300 0.053 0.000 1.336 118 I CB 1.584 39.636 38.000 0.086 0.000 1.407 118 I HN 0.617 nan 8.210 nan 0.000 0.497 119 T N 3.155 117.760 114.554 0.085 0.000 3.624 119 T HA 0.609 4.959 4.350 -0.000 0.000 0.231 119 T C 0.061 174.893 174.700 0.219 0.000 0.865 119 T CA -0.330 61.889 62.100 0.197 0.000 0.926 119 T CB -0.433 68.550 68.868 0.191 0.000 1.189 119 T HN 0.751 nan 8.240 nan 0.000 0.640 120 A N 0.916 123.832 122.820 0.160 0.000 2.515 120 A HA 0.737 5.057 4.320 -0.000 0.000 0.292 120 A C -3.054 174.575 177.584 0.074 0.000 1.065 120 A CA -1.542 50.544 52.037 0.082 0.000 0.641 120 A CB 0.214 19.238 19.000 0.041 0.000 1.306 120 A HN 0.259 nan 8.150 nan 0.000 0.441 121 P HA 0.387 nan 4.420 nan 0.000 0.300 121 P C -0.885 176.436 177.300 0.036 0.000 1.294 121 P CA 0.066 63.185 63.100 0.032 0.000 0.757 121 P CB 0.294 31.999 31.700 0.010 0.000 1.377 122 K N -0.647 119.773 120.400 0.033 0.000 2.553 122 K HA 0.535 4.855 4.320 -0.000 0.000 0.250 122 K C -0.121 176.493 176.600 0.023 0.000 0.953 122 K CA -0.324 55.978 56.287 0.024 0.000 0.800 122 K CB 1.821 34.336 32.500 0.026 0.000 1.243 122 K HN 0.800 nan 8.250 nan 0.000 0.435 123 G N 2.474 111.282 108.800 0.014 0.000 2.662 123 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.236 123 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.236 123 G C -1.063 173.841 174.900 0.007 0.000 1.212 123 G CA -0.097 45.010 45.100 0.011 0.000 0.968 123 G HN 0.607 nan 8.290 nan 0.000 0.576 124 D N 1.586 121.992 120.400 0.010 0.000 2.638 124 D HA 0.573 5.213 4.640 -0.000 0.000 0.245 124 D C 0.005 176.312 176.300 0.013 0.000 1.176 124 D CA -0.118 53.886 54.000 0.006 0.000 0.996 124 D CB -0.647 40.156 40.800 0.005 0.000 1.012 124 D HN 0.496 nan 8.370 nan 0.000 0.515 125 I N 2.542 123.119 120.570 0.011 0.000 2.478 125 I HA 0.289 4.459 4.170 -0.000 0.000 0.287 125 I C -2.149 173.970 176.117 0.003 0.000 1.042 125 I CA -2.258 59.057 61.300 0.025 0.000 1.067 125 I CB 2.291 40.315 38.000 0.041 0.000 1.233 125 I HN -0.015 nan 8.210 nan 0.000 0.431 126 P HA 0.100 nan 4.420 nan 0.000 0.263 126 P C -0.791 176.428 177.300 -0.136 0.000 1.195 126 P CA 0.194 63.250 63.100 -0.073 0.000 0.762 126 P CB 0.433 32.188 31.700 0.091 0.000 0.799 127 T N 3.480 117.831 114.554 -0.339 0.000 2.823 127 T HA 0.517 4.867 4.350 -0.000 0.000 0.279 127 T C -0.738 173.673 174.700 -0.482 0.000 0.998 127 T CA -0.213 61.742 62.100 -0.240 0.000 0.994 127 T CB 0.443 69.240 68.868 -0.120 0.000 0.960 127 T HN 0.141 nan 8.240 nan 0.000 0.448 128 Y N 0.519 120.835 120.300 0.026 0.000 2.512 128 Y HA 0.637 5.187 4.550 -0.000 0.000 0.348 128 Y C -0.428 175.474 175.900 0.002 0.000 0.990 128 Y CA -1.191 56.919 58.100 0.016 0.000 1.033 128 Y CB 1.878 40.345 38.460 0.012 0.000 1.259 128 Y HN 0.302 nan 8.280 nan 0.000 0.461 129 V N 3.354 123.358 119.914 0.150 0.000 2.482 129 V HA 0.264 4.384 4.120 -0.000 0.000 0.295 129 V C -0.576 175.560 176.094 0.070 0.000 1.026 129 V CA -1.083 61.265 62.300 0.081 0.000 0.856 129 V CB 1.587 33.435 31.823 0.043 0.000 1.001 129 V HN 0.596 nan 8.190 nan 0.000 0.424 130 V N 5.107 125.044 119.914 0.039 0.000 2.509 130 V HA 0.381 4.501 4.120 -0.000 0.000 0.297 130 V C 1.497 177.607 176.094 0.028 0.000 1.014 130 V CA 1.860 64.173 62.300 0.022 0.000 1.127 130 V CB 0.173 31.989 31.823 -0.011 0.000 0.925 130 V HN 1.317 nan 8.190 nan 0.000 0.480 131 G N 3.536 112.357 108.800 0.034 0.000 2.213 131 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.226 131 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.226 131 G C 0.368 175.293 174.900 0.040 0.000 0.992 131 G CA 0.230 45.352 45.100 0.036 0.000 0.632 131 G HN 0.648 nan 8.290 nan 0.000 0.511 132 V N 0.380 120.320 119.914 0.044 0.000 2.911 132 V HA 0.259 4.379 4.120 -0.000 0.000 0.237 132 V C 1.382 177.508 176.094 0.053 0.000 1.156 132 V CA 1.895 64.218 62.300 0.039 0.000 1.180 132 V CB 0.269 32.105 31.823 0.022 0.000 0.932 132 V HN 0.791 nan 8.190 nan 0.000 0.483 133 N N -0.154 118.598 118.700 0.088 0.000 2.261 133 N HA -0.013 4.727 4.740 -0.000 0.000 0.241 133 N C 1.194 176.848 175.510 0.240 0.000 1.374 133 N CA 0.300 53.426 53.050 0.127 0.000 0.802 133 N CB 0.215 38.757 38.487 0.090 0.000 1.339 133 N HN 0.350 nan 8.380 nan 0.000 0.498 134 E N 1.776 122.087 120.200 0.185 0.000 2.204 134 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 134 E C 1.242 177.908 176.600 0.109 0.000 0.990 134 E CA 1.145 57.633 56.400 0.146 0.000 0.821 134 E CB -0.148 29.570 29.700 0.031 0.000 0.750 134 E HN 0.690 nan 8.360 nan 0.000 0.477 135 E N 0.865 121.133 120.200 0.112 0.000 2.331 135 E HA -0.096 4.254 4.350 -0.000 0.000 0.199 135 E C 1.629 178.301 176.600 0.120 0.000 1.008 135 E CA 0.952 57.407 56.400 0.092 0.000 0.843 135 E CB -0.338 29.404 29.700 0.070 0.000 0.761 135 E HN 0.426 nan 8.360 nan 0.000 0.507 136 G N -0.157 108.765 108.800 0.204 0.000 3.088 136 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.212 136 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.212 136 G C -0.045 175.028 174.900 0.289 0.000 1.173 136 G CA -0.369 44.878 45.100 0.244 0.000 0.779 136 G HN 0.226 nan 8.290 nan 0.000 0.540 137 Y N 2.558 122.829 120.300 -0.049 0.000 2.336 137 Y HA 0.468 5.018 4.550 -0.000 0.000 0.331 137 Y C 0.373 176.216 175.900 -0.095 0.000 1.211 137 Y CA -0.482 57.443 58.100 -0.291 0.000 1.346 137 Y CB 1.177 39.284 38.460 -0.589 0.000 1.271 137 Y HN 0.036 nan 8.280 nan 0.000 0.538 138 T N 1.473 115.416 114.554 -1.018 0.000 2.912 138 T HA 0.160 4.510 4.350 -0.000 0.000 0.299 138 T C 0.177 174.278 174.700 -0.999 0.000 1.052 138 T CA -0.688 60.960 62.100 -0.753 0.000 0.996 138 T CB 1.070 69.746 68.868 -0.320 0.000 1.070 138 T HN 0.835 nan 8.240 nan 0.000 0.465 139 H N 2.600 121.271 119.070 -0.665 0.000 2.518 139 H HA 0.086 4.642 4.556 -0.000 0.000 0.292 139 H C 2.062 177.179 175.328 -0.353 0.000 1.068 139 H CA 1.999 57.775 56.048 -0.453 0.000 1.275 139 H CB -0.340 29.220 29.762 -0.337 0.000 1.375 139 H HN 0.818 nan 8.280 nan 0.000 0.563 140 A N -0.100 122.509 122.820 -0.351 0.000 2.015 140 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 140 A C 0.784 178.221 177.584 -0.244 0.000 1.163 140 A CA 0.814 52.679 52.037 -0.285 0.000 0.646 140 A CB -0.058 18.836 19.000 -0.176 0.000 0.806 140 A HN 0.409 nan 8.150 nan 0.000 0.448 141 D N 0.738 121.000 120.400 -0.229 0.000 2.382 141 D HA 0.143 4.783 4.640 -0.000 0.000 0.259 141 D C 1.313 177.581 176.300 -0.052 0.000 1.224 141 D CA 1.009 54.962 54.000 -0.077 0.000 0.894 141 D CB 1.221 42.048 40.800 0.046 0.000 1.127 141 D HN 0.452 nan 8.370 nan 0.000 0.487 142 T N -0.107 114.424 114.554 -0.037 0.000 3.035 142 T HA 0.119 4.469 4.350 -0.000 0.000 0.259 142 T C 1.076 175.795 174.700 0.032 0.000 1.078 142 T CA 0.292 62.376 62.100 -0.026 0.000 1.132 142 T CB 0.416 69.265 68.868 -0.031 0.000 0.900 142 T HN 0.302 nan 8.240 nan 0.000 0.480 143 I N 2.359 122.964 120.570 0.058 0.000 2.478 143 I HA 0.553 4.723 4.170 -0.000 0.000 0.287 143 I C -0.734 175.453 176.117 0.117 0.000 1.042 143 I CA -1.459 59.888 61.300 0.079 0.000 1.067 143 I CB 2.183 40.226 38.000 0.071 0.000 1.233 143 I HN 0.283 nan 8.210 nan 0.000 0.431 144 I N 1.806 122.453 120.570 0.127 0.000 3.145 144 I HA 0.782 4.952 4.170 -0.000 0.000 0.313 144 I C -0.727 175.470 176.117 0.133 0.000 1.122 144 I CA -0.612 60.798 61.300 0.182 0.000 0.987 144 I CB 2.360 40.513 38.000 0.255 0.000 1.236 144 I HN 0.479 nan 8.210 nan 0.000 0.453 145 S N 1.405 117.198 115.700 0.154 0.000 2.542 145 S HA 0.433 4.903 4.470 -0.000 0.000 0.293 145 S C -0.309 174.368 174.600 0.129 0.000 1.089 145 S CA -0.580 57.687 58.200 0.112 0.000 0.961 145 S CB 1.560 64.807 63.200 0.078 0.000 1.062 145 S HN 0.801 nan 8.310 nan 0.000 0.483 146 N N 2.294 121.065 118.700 0.119 0.000 2.214 146 N HA 0.492 5.232 4.740 -0.000 0.000 0.214 146 N C 0.310 175.939 175.510 0.199 0.000 1.132 146 N CA 0.708 53.828 53.050 0.117 0.000 0.856 146 N CB 0.266 38.760 38.487 0.012 0.000 1.020 146 N HN 1.044 nan 8.380 nan 0.000 0.509 147 A N -0.665 122.251 122.820 0.161 0.000 6.366 147 A HA -0.149 4.171 4.320 -0.000 0.000 0.248 147 A C 0.369 178.047 177.584 0.157 0.000 2.181 147 A CA 0.536 52.651 52.037 0.130 0.000 0.702 147 A CB -2.043 17.014 19.000 0.096 0.000 1.003 147 A HN 0.768 nan 8.150 nan 0.000 0.367 148 S N -1.457 114.273 115.700 0.049 0.000 2.730 148 S HA 0.506 4.976 4.470 -0.000 0.000 0.284 148 S C 1.525 176.070 174.600 -0.092 0.000 1.153 148 S CA 0.209 58.356 58.200 -0.087 0.000 0.995 148 S CB 0.855 64.017 63.200 -0.064 0.000 1.058 148 S HN 2.369 nan 8.310 nan 0.000 0.552 149 C N -0.401 118.772 119.300 -0.211 0.000 2.446 149 C HA 0.025 4.485 4.460 -0.000 0.000 0.277 149 C C 2.549 177.545 174.990 0.009 0.000 1.275 149 C CA 1.053 60.068 59.018 -0.006 0.000 1.727 149 C CB -2.251 25.562 27.740 0.122 0.000 2.010 149 C HN 0.893 nan 8.230 nan 0.000 0.486 150 T N 1.400 115.966 114.554 0.020 0.000 2.746 150 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 150 T C 1.864 176.452 174.700 -0.188 0.000 1.039 150 T CA 2.333 64.351 62.100 -0.136 0.000 1.142 150 T CB -0.681 68.215 68.868 0.046 0.000 0.866 150 T HN 0.682 nan 8.240 nan 0.000 0.444 151 T N 2.065 116.566 114.554 -0.088 0.000 2.788 151 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 151 T C 1.922 176.576 174.700 -0.077 0.000 1.044 151 T CA 1.124 63.177 62.100 -0.078 0.000 1.139 151 T CB -0.399 68.450 68.868 -0.030 0.000 0.867 151 T HN 0.364 nan 8.240 nan 0.000 0.454 152 N N -0.033 118.649 118.700 -0.030 0.000 2.396 152 N HA -0.022 4.718 4.740 -0.000 0.000 0.180 152 N C 1.887 177.357 175.510 -0.067 0.000 1.028 152 N CA 0.508 53.560 53.050 0.004 0.000 0.893 152 N CB -0.260 38.303 38.487 0.127 0.000 0.967 152 N HN 0.405 nan 8.380 nan 0.000 0.440 153 C N -0.503 118.672 119.300 -0.208 0.000 2.505 153 C HA 0.232 4.692 4.460 -0.000 0.000 0.279 153 C C 2.284 177.209 174.990 -0.109 0.000 1.316 153 C CA -0.003 58.871 59.018 -0.240 0.000 1.720 153 C CB -1.075 26.213 27.740 -0.753 0.000 2.050 153 C HN 0.418 nan 8.230 nan 0.000 0.493 154 L N 1.065 122.146 121.223 -0.237 0.000 2.023 154 L HA 0.026 4.366 4.340 -0.000 0.000 0.205 154 L C 3.060 179.624 176.870 -0.510 0.000 1.073 154 L CA 1.583 56.154 54.840 -0.448 0.000 0.745 154 L CB -0.826 41.034 42.059 -0.331 0.000 0.900 154 L HN 0.424 nan 8.230 nan 0.000 0.435 155 A N 0.591 123.254 122.820 -0.262 0.000 1.896 155 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 155 A C -0.146 177.354 177.584 -0.141 0.000 1.206 155 A CA 2.354 54.284 52.037 -0.179 0.000 0.647 155 A CB -2.062 16.884 19.000 -0.089 0.000 0.828 155 A HN 0.310 nan 8.150 nan 0.000 0.455 156 P HA -0.198 nan 4.420 nan 0.000 0.213 156 P C 1.487 178.839 177.300 0.086 0.000 1.170 156 P CA 1.818 64.933 63.100 0.024 0.000 0.902 156 P CB -0.277 31.463 31.700 0.067 0.000 0.789 157 F N -2.416 117.512 119.950 -0.037 0.000 2.615 157 F HA 0.074 4.601 4.527 -0.000 0.000 0.297 157 F C 1.640 177.525 175.800 0.143 0.000 1.124 157 F CA 0.351 58.358 58.000 0.012 0.000 1.451 157 F CB -1.599 37.200 39.000 -0.334 0.000 1.103 157 F HN -0.299 nan 8.300 nan 0.000 0.569 158 V N 1.359 121.067 119.914 -0.343 0.000 2.427 158 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 158 V C 2.707 178.797 176.094 -0.007 0.000 1.051 158 V CA 2.109 64.287 62.300 -0.203 0.000 1.048 158 V CB -0.651 30.990 31.823 -0.304 0.000 0.666 158 V HN 0.451 nan 8.190 nan 0.000 0.456 159 K N -0.010 120.389 120.400 -0.002 0.000 2.057 159 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 159 K C 2.045 178.694 176.600 0.081 0.000 1.049 159 K CA 1.662 57.969 56.287 0.032 0.000 0.931 159 K CB -0.121 32.395 32.500 0.026 0.000 0.714 159 K HN 0.346 nan 8.250 nan 0.000 0.440 160 V N 1.859 121.871 119.914 0.164 0.000 2.307 160 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 160 V C 2.372 178.556 176.094 0.150 0.000 1.045 160 V CA 1.556 63.965 62.300 0.181 0.000 1.024 160 V CB -0.383 31.651 31.823 0.352 0.000 0.651 160 V HN 0.323 nan 8.190 nan 0.000 0.449 161 L N 0.067 121.452 121.223 0.269 0.000 2.079 161 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 161 L C 2.376 179.361 176.870 0.192 0.000 1.081 161 L CA 2.028 57.047 54.840 0.298 0.000 0.752 161 L CB -0.606 41.653 42.059 0.333 0.000 0.896 161 L HN 0.411 nan 8.230 nan 0.000 0.433 162 D N -0.488 119.976 120.400 0.106 0.000 2.117 162 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 162 D C 2.274 178.579 176.300 0.008 0.000 0.982 162 D CA 1.177 55.211 54.000 0.057 0.000 0.828 162 D CB 0.128 40.946 40.800 0.030 0.000 0.967 162 D HN 0.282 nan 8.370 nan 0.000 0.464 163 Q N -0.563 119.226 119.800 -0.018 0.000 2.119 163 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 163 Q C 1.919 177.826 176.000 -0.156 0.000 0.972 163 Q CA 0.858 56.623 55.803 -0.064 0.000 0.847 163 Q CB 0.128 28.836 28.738 -0.050 0.000 0.903 163 Q HN 0.150 nan 8.270 nan 0.000 0.433 164 K N -0.394 119.839 120.400 -0.277 0.000 2.166 164 K HA 0.022 4.342 4.320 -0.000 0.000 0.201 164 K C 1.416 177.507 176.600 -0.848 0.000 1.052 164 K CA 0.984 56.877 56.287 -0.657 0.000 0.969 164 K CB 0.270 32.150 32.500 -1.032 0.000 0.761 164 K HN 0.190 nan 8.250 nan 0.000 0.459 165 F N -0.421 119.506 119.950 -0.039 0.000 2.778 165 F HA 0.308 4.835 4.527 -0.000 0.000 0.314 165 F C 0.615 176.405 175.800 -0.016 0.000 1.073 165 F CA -0.006 57.974 58.000 -0.033 0.000 1.218 165 F CB 0.407 39.380 39.000 -0.044 0.000 1.037 165 F HN 0.043 nan 8.300 nan 0.000 0.594 166 G N 2.667 111.540 108.800 0.122 0.000 3.115 166 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.291 166 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.291 166 G C -0.459 174.491 174.900 0.084 0.000 1.012 166 G CA -0.739 44.407 45.100 0.077 0.000 0.929 166 G HN 0.226 nan 8.290 nan 0.000 0.413 167 I N 2.794 123.404 120.570 0.067 0.000 2.496 167 I HA 0.209 4.379 4.170 -0.000 0.000 0.285 167 I C 1.744 177.880 176.117 0.032 0.000 1.080 167 I CA -0.498 60.833 61.300 0.052 0.000 1.404 167 I CB 0.846 38.870 38.000 0.041 0.000 1.403 167 I HN 0.453 nan 8.210 nan 0.000 0.539 168 I N 5.368 125.955 120.570 0.028 0.000 2.512 168 I HA 0.026 4.196 4.170 -0.000 0.000 0.247 168 I C 0.526 176.650 176.117 0.012 0.000 1.094 168 I CA 0.670 61.981 61.300 0.018 0.000 1.427 168 I CB 0.095 38.106 38.000 0.018 0.000 1.149 168 I HN 0.625 nan 8.210 nan 0.000 0.438 169 K N 0.042 120.448 120.400 0.011 0.000 2.607 169 K HA 0.699 5.019 4.320 -0.000 0.000 0.287 169 K C -0.902 175.702 176.600 0.007 0.000 0.996 169 K CA -0.972 55.319 56.287 0.006 0.000 0.876 169 K CB 1.862 34.364 32.500 0.004 0.000 1.496 169 K HN 0.043 nan 8.250 nan 0.000 0.415 170 G N -0.244 108.557 108.800 0.002 0.000 2.559 170 G HA2 0.555 4.515 3.960 -0.000 0.000 0.291 170 G HA3 0.555 4.515 3.960 -0.000 0.000 0.291 170 G C -1.762 173.137 174.900 -0.001 0.000 1.424 170 G CA -0.369 44.734 45.100 0.004 0.000 0.786 170 G HN 0.616 nan 8.290 nan 0.000 0.485 171 T N -0.805 113.751 114.554 0.002 0.000 2.903 171 T HA 0.717 5.067 4.350 -0.000 0.000 0.299 171 T C -0.506 174.196 174.700 0.003 0.000 1.093 171 T CA -0.427 61.673 62.100 -0.000 0.000 1.002 171 T CB 1.377 70.246 68.868 0.001 0.000 1.127 171 T HN 1.118 nan 8.240 nan 0.000 0.488 172 M N 1.261 120.861 119.600 0.000 0.000 2.550 172 M HA 0.817 5.297 4.480 -0.000 0.000 0.292 172 M C -1.406 174.898 176.300 0.008 0.000 1.221 172 M CA -0.603 54.700 55.300 0.005 0.000 0.873 172 M CB 2.459 35.058 32.600 -0.003 0.000 1.727 172 M HN 0.421 nan 8.290 nan 0.000 0.459 173 T N 0.830 115.392 114.554 0.013 0.000 2.991 173 T HA 0.477 4.827 4.350 -0.000 0.000 0.303 173 T C -1.263 173.455 174.700 0.029 0.000 1.015 173 T CA -0.536 61.574 62.100 0.016 0.000 1.007 173 T CB 1.862 70.734 68.868 0.007 0.000 1.034 173 T HN 0.809 nan 8.240 nan 0.000 0.446 174 T N 2.270 116.856 114.554 0.054 0.000 2.779 174 T HA 0.489 4.839 4.350 -0.000 0.000 0.280 174 T C -0.318 174.437 174.700 0.091 0.000 0.987 174 T CA -0.365 61.793 62.100 0.097 0.000 0.966 174 T CB 0.570 69.549 68.868 0.185 0.000 0.933 174 T HN 0.489 nan 8.240 nan 0.000 0.442 175 T N 6.120 120.704 114.554 0.051 0.000 2.747 175 T HA 0.263 4.613 4.350 -0.000 0.000 0.301 175 T C -0.467 174.262 174.700 0.047 0.000 0.952 175 T CA -0.380 61.743 62.100 0.038 0.000 0.983 175 T CB -0.221 68.641 68.868 -0.010 0.000 0.930 175 T HN 0.555 nan 8.240 nan 0.000 0.494 176 H N 1.805 120.867 119.070 -0.012 0.000 2.529 176 H HA 0.447 5.003 4.556 -0.000 0.000 0.348 176 H C -0.001 175.301 175.328 -0.043 0.000 1.152 176 H CA -0.469 55.557 56.048 -0.037 0.000 1.202 176 H CB 1.641 31.406 29.762 0.006 0.000 1.562 176 H HN 0.451 nan 8.280 nan 0.000 0.515 177 S N 2.674 118.316 115.700 -0.096 0.000 2.584 177 S HA 0.064 4.534 4.470 -0.000 0.000 0.270 177 S C -0.515 174.177 174.600 0.153 0.000 1.346 177 S CA -0.438 57.714 58.200 -0.080 0.000 1.018 177 S CB 0.023 63.068 63.200 -0.258 0.000 0.899 177 S HN 0.467 nan 8.310 nan 0.000 0.542 178 Y N 0.389 120.757 120.300 0.113 0.000 2.379 178 Y HA 0.574 5.124 4.550 -0.000 0.000 0.337 178 Y C 0.685 176.640 175.900 0.091 0.000 1.238 178 Y CA -0.971 57.184 58.100 0.091 0.000 1.405 178 Y CB -0.402 38.087 38.460 0.049 0.000 1.310 178 Y HN 0.616 nan 8.280 nan 0.000 0.569 179 T N -2.003 112.744 114.554 0.322 0.000 2.773 179 T HA 0.531 4.881 4.350 -0.000 0.000 0.278 179 T C 1.069 175.872 174.700 0.172 0.000 1.011 179 T CA -0.552 61.680 62.100 0.220 0.000 1.014 179 T CB 1.158 70.102 68.868 0.127 0.000 1.293 179 T HN 0.870 nan 8.240 nan 0.000 0.554 180 G N -0.463 108.409 108.800 0.120 0.000 2.509 180 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.218 180 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.218 180 G C 0.953 175.894 174.900 0.069 0.000 1.124 180 G CA 0.886 46.037 45.100 0.085 0.000 0.776 180 G HN 0.864 nan 8.290 nan 0.000 0.547 181 D N -0.614 119.832 120.400 0.077 0.000 2.317 181 D HA 0.029 4.669 4.640 -0.000 0.000 0.211 181 D C 1.559 177.950 176.300 0.152 0.000 0.966 181 D CA 0.278 54.338 54.000 0.100 0.000 0.876 181 D CB 0.136 40.996 40.800 0.099 0.000 0.927 181 D HN 0.357 nan 8.370 nan 0.000 0.519 182 Q N -0.203 119.652 119.800 0.091 0.000 2.237 182 Q HA 0.392 4.732 4.340 -0.000 0.000 0.219 182 Q C -0.245 175.777 176.000 0.036 0.000 0.999 182 Q CA -0.696 55.137 55.803 0.050 0.000 0.959 182 Q CB 0.949 29.692 28.738 0.007 0.000 1.173 182 Q HN -0.018 nan 8.270 nan 0.000 0.527 183 R N 1.028 121.530 120.500 0.004 0.000 2.589 183 R HA 0.196 4.536 4.340 -0.000 0.000 0.293 183 R C 0.532 176.792 176.300 -0.066 0.000 0.963 183 R CA -0.573 55.522 56.100 -0.009 0.000 0.905 183 R CB 0.778 31.089 30.300 0.018 0.000 1.144 183 R HN 0.563 nan 8.270 nan 0.000 0.459 184 L N 1.700 122.882 121.223 -0.068 0.000 2.056 184 L HA 0.099 4.439 4.340 -0.000 0.000 0.207 184 L C 0.171 176.999 176.870 -0.070 0.000 1.078 184 L CA 1.927 56.711 54.840 -0.094 0.000 0.749 184 L CB 0.086 42.103 42.059 -0.069 0.000 0.901 184 L HN 0.447 nan 8.230 nan 0.000 0.433 185 L N -0.719 120.479 121.223 -0.042 0.000 2.371 185 L HA 0.324 4.664 4.340 -0.000 0.000 0.262 185 L C -0.811 176.048 176.870 -0.018 0.000 1.006 185 L CA -1.310 53.513 54.840 -0.029 0.000 0.818 185 L CB 1.540 43.586 42.059 -0.021 0.000 1.354 185 L HN -0.223 nan 8.230 nan 0.000 0.415 186 D N 2.541 122.932 120.400 -0.015 0.000 2.819 186 D HA 0.267 4.907 4.640 -0.000 0.000 0.236 186 D C -0.139 176.162 176.300 0.001 0.000 1.181 186 D CA 0.913 54.908 54.000 -0.008 0.000 0.855 186 D CB 0.426 41.222 40.800 -0.007 0.000 1.146 186 D HN 0.649 nan 8.370 nan 0.000 0.540 187 A N 1.524 124.351 122.820 0.013 0.000 2.610 187 A HA 0.778 5.098 4.320 -0.000 0.000 0.291 187 A C -0.119 177.492 177.584 0.045 0.000 1.086 187 A CA -0.328 51.722 52.037 0.022 0.000 0.677 187 A CB 0.953 19.963 19.000 0.017 0.000 1.278 187 A HN 0.559 nan 8.150 nan 0.000 0.414 191 R N 0.630 121.243 120.500 0.188 0.000 2.105 191 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 191 R C 0.320 176.744 176.300 0.207 0.000 1.135 191 R CA 1.441 57.635 56.100 0.156 0.000 0.967 191 R CB 0.037 30.380 30.300 0.070 0.000 0.861 191 R HN 0.329 nan 8.270 nan 0.000 0.442 192 D N 0.879 121.495 120.400 0.359 0.000 2.365 192 D HA 0.035 4.675 4.640 -0.000 0.000 0.237 192 D C 0.924 177.191 176.300 -0.055 0.000 1.190 192 D CA -0.052 53.971 54.000 0.039 0.000 0.867 192 D CB 0.969 41.696 40.800 -0.121 0.000 1.050 192 D HN 0.048 nan 8.370 nan 0.000 0.491 193 L N 3.579 124.792 121.223 -0.017 0.000 2.450 193 L HA -0.116 4.224 4.340 -0.000 0.000 0.224 193 L C 2.369 179.205 176.870 -0.058 0.000 1.149 193 L CA 0.680 55.507 54.840 -0.023 0.000 0.816 193 L CB -0.085 41.970 42.059 -0.006 0.000 0.932 193 L HN 0.296 nan 8.230 nan 0.000 0.449 194 R N -0.208 120.238 120.500 -0.091 0.000 2.075 194 R HA 0.039 4.379 4.340 -0.000 0.000 0.220 194 R C 2.097 178.314 176.300 -0.140 0.000 1.118 194 R CA 0.354 56.401 56.100 -0.089 0.000 0.986 194 R CB -0.176 30.082 30.300 -0.071 0.000 0.884 194 R HN 0.290 nan 8.270 nan 0.000 0.439 195 R N 0.901 121.246 120.500 -0.259 0.000 2.328 195 R HA 0.024 4.364 4.340 -0.000 0.000 0.207 195 R C 1.802 177.917 176.300 -0.309 0.000 1.056 195 R CA 0.771 56.655 56.100 -0.360 0.000 1.016 195 R CB -0.079 29.820 30.300 -0.667 0.000 0.872 195 R HN 0.171 nan 8.270 nan 0.000 0.471 196 A N 1.017 123.717 122.820 -0.200 0.000 2.167 196 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 196 A C 0.602 178.168 177.584 -0.029 0.000 1.151 196 A CA 0.376 52.390 52.037 -0.039 0.000 0.735 196 A CB 0.113 19.124 19.000 0.018 0.000 0.802 196 A HN 0.007 nan 8.150 nan 0.000 0.467 197 R N -0.062 120.408 120.500 -0.051 0.000 2.459 197 R HA 0.486 4.826 4.340 -0.000 0.000 0.281 197 R C 0.262 176.537 176.300 -0.042 0.000 1.050 197 R CA 0.081 56.159 56.100 -0.037 0.000 1.055 197 R CB -0.075 30.205 30.300 -0.033 0.000 1.045 197 R HN 0.200 nan 8.270 nan 0.000 0.495 198 A N 1.906 124.704 122.820 -0.038 0.000 2.558 198 A HA 0.100 4.420 4.320 -0.000 0.000 0.262 198 A C 1.438 178.982 177.584 -0.066 0.000 1.049 198 A CA 0.825 52.831 52.037 -0.052 0.000 0.804 198 A CB -0.287 18.689 19.000 -0.039 0.000 0.957 198 A HN 0.853 nan 8.150 nan 0.000 0.520 199 A N 2.264 125.015 122.820 -0.115 0.000 1.972 199 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 199 A C 1.886 179.395 177.584 -0.125 0.000 1.169 199 A CA 1.874 53.825 52.037 -0.143 0.000 0.635 199 A CB -0.623 18.211 19.000 -0.277 0.000 0.810 199 A HN 0.928 nan 8.150 nan 0.000 0.446 200 C N -0.718 118.485 119.300 -0.162 0.000 2.576 200 C HA 0.333 4.793 4.460 -0.000 0.000 0.267 200 C C 1.813 176.813 174.990 0.016 0.000 1.364 200 C CA 0.196 59.189 59.018 -0.042 0.000 1.723 200 C CB -1.500 26.190 27.740 -0.083 0.000 1.778 200 C HN 0.583 nan 8.230 nan 0.000 0.572 201 L N -0.421 120.801 121.223 -0.003 0.000 2.781 201 L HA 0.267 4.607 4.340 -0.000 0.000 0.245 201 L C 0.322 177.201 176.870 0.015 0.000 1.118 201 L CA 0.484 55.329 54.840 0.008 0.000 0.918 201 L CB -0.220 41.836 42.059 -0.005 0.000 1.246 201 L HN 0.313 nan 8.230 nan 0.000 0.526 202 N N 0.053 118.764 118.700 0.018 0.000 2.509 202 N HA 0.517 5.257 4.740 -0.000 0.000 0.280 202 N C -1.050 174.479 175.510 0.033 0.000 1.306 202 N CA -0.557 52.505 53.050 0.019 0.000 0.782 202 N CB 2.913 41.403 38.487 0.004 0.000 1.493 202 N HN -0.136 nan 8.380 nan 0.000 0.498 203 I N 1.464 122.050 120.570 0.026 0.000 2.312 203 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 203 I C -0.451 175.676 176.117 0.018 0.000 1.008 203 I CA -0.627 60.691 61.300 0.030 0.000 1.226 203 I CB 1.264 39.279 38.000 0.024 0.000 1.371 203 I HN 0.031 nan 8.210 nan 0.000 0.468 204 V N 8.790 128.715 119.914 0.019 0.000 2.304 204 V HA 0.302 4.422 4.120 -0.000 0.000 0.278 204 V C -2.260 173.831 176.094 -0.006 0.000 1.018 204 V CA -1.841 60.458 62.300 -0.001 0.000 0.814 204 V CB 1.062 32.878 31.823 -0.012 0.000 1.021 204 V HN 0.553 nan 8.190 nan 0.000 0.440 205 P HA 0.357 nan 4.420 nan 0.000 0.271 205 P C -0.162 177.123 177.300 -0.025 0.000 1.216 205 P CA 0.374 63.468 63.100 -0.011 0.000 0.776 205 P CB 0.817 32.511 31.700 -0.010 0.000 0.881 206 T N 0.322 114.861 114.554 -0.025 0.000 2.830 206 T HA 0.451 4.801 4.350 -0.000 0.000 0.322 206 T C -0.690 173.993 174.700 -0.028 0.000 1.501 206 T CA -0.553 61.526 62.100 -0.036 0.000 1.036 206 T CB 0.512 69.347 68.868 -0.055 0.000 1.379 206 T HN 0.350 nan 8.240 nan 0.000 0.493 207 S N 1.511 117.195 115.700 -0.027 0.000 2.593 207 S HA 0.647 5.117 4.470 -0.000 0.000 0.269 207 S C 0.106 174.691 174.600 -0.026 0.000 1.334 207 S CA -0.262 57.926 58.200 -0.021 0.000 1.015 207 S CB 1.266 64.457 63.200 -0.016 0.000 0.912 207 S HN 0.931 nan 8.310 nan 0.000 0.541 208 T N -0.520 114.022 114.554 -0.021 0.000 2.916 208 T HA 0.622 4.972 4.350 -0.000 0.000 0.305 208 T C 0.614 175.301 174.700 -0.020 0.000 1.119 208 T CA -0.152 61.934 62.100 -0.023 0.000 1.008 208 T CB 1.184 70.043 68.868 -0.015 0.000 1.129 208 T HN 0.897 nan 8.240 nan 0.000 0.480 209 G N 0.969 109.755 108.800 -0.023 0.000 3.159 209 G HA2 0.426 4.386 3.960 -0.000 0.000 0.232 209 G HA3 0.426 4.386 3.960 -0.000 0.000 0.232 209 G C 1.502 176.386 174.900 -0.026 0.000 1.116 209 G CA 0.643 45.730 45.100 -0.022 0.000 0.767 209 G HN 0.974 nan 8.290 nan 0.000 0.547 210 A N 1.452 124.255 122.820 -0.028 0.000 1.948 210 A HA 0.129 4.449 4.320 -0.000 0.000 0.220 210 A C 2.758 180.314 177.584 -0.047 0.000 1.177 210 A CA 2.338 54.352 52.037 -0.039 0.000 0.636 210 A CB -0.696 18.279 19.000 -0.042 0.000 0.815 210 A HN 0.750 nan 8.150 nan 0.000 0.449 211 A N 1.031 123.827 122.820 -0.040 0.000 1.859 211 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 211 A C 2.118 179.678 177.584 -0.040 0.000 1.198 211 A CA 2.373 54.385 52.037 -0.042 0.000 0.629 211 A CB -0.633 18.349 19.000 -0.030 0.000 0.830 211 A HN 0.741 nan 8.150 nan 0.000 0.446 212 K N -0.622 119.759 120.400 -0.032 0.000 2.217 212 K HA 0.222 4.542 4.320 -0.000 0.000 0.202 212 K C 1.934 178.513 176.600 -0.034 0.000 1.051 212 K CA 1.159 57.428 56.287 -0.030 0.000 0.952 212 K CB -0.404 32.083 32.500 -0.023 0.000 0.736 212 K HN 0.281 nan 8.250 nan 0.000 0.453 213 A N 1.707 124.505 122.820 -0.036 0.000 2.015 213 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 213 A C 2.333 179.889 177.584 -0.047 0.000 1.163 213 A CA 1.189 53.204 52.037 -0.037 0.000 0.646 213 A CB -0.611 18.369 19.000 -0.032 0.000 0.806 213 A HN 0.141 nan 8.150 nan 0.000 0.448 214 V N -0.104 119.777 119.914 -0.055 0.000 2.343 214 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 214 V C 3.002 179.063 176.094 -0.055 0.000 1.051 214 V CA 1.857 64.118 62.300 -0.066 0.000 1.036 214 V CB -1.176 30.596 31.823 -0.085 0.000 0.654 214 V HN 0.604 nan 8.190 nan 0.000 0.451 215 A N -0.486 122.306 122.820 -0.047 0.000 2.070 215 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 215 A C 2.206 179.764 177.584 -0.042 0.000 1.159 215 A CA 1.487 53.500 52.037 -0.040 0.000 0.656 215 A CB -0.455 18.525 19.000 -0.033 0.000 0.800 215 A HN 0.526 nan 8.150 nan 0.000 0.453 216 L N -0.304 120.890 121.223 -0.048 0.000 2.005 216 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 216 L C 2.567 179.395 176.870 -0.070 0.000 1.072 216 L CA 1.765 56.569 54.840 -0.060 0.000 0.744 216 L CB -0.534 41.486 42.059 -0.066 0.000 0.895 216 L HN 0.453 nan 8.230 nan 0.000 0.433 217 V N -3.427 116.448 119.914 -0.065 0.000 3.406 217 V HA 0.067 4.187 4.120 -0.000 0.000 0.263 217 V C 0.952 177.023 176.094 -0.037 0.000 1.172 217 V CA 0.450 62.715 62.300 -0.058 0.000 1.140 217 V CB -0.152 31.645 31.823 -0.044 0.000 0.784 217 V HN 0.252 nan 8.190 nan 0.000 0.467 218 L N 0.636 121.836 121.223 -0.038 0.000 2.480 218 L HA 0.415 4.755 4.340 -0.000 0.000 0.253 218 L C -1.903 174.951 176.870 -0.028 0.000 1.324 218 L CA -1.375 53.447 54.840 -0.029 0.000 0.916 218 L CB 1.777 43.817 42.059 -0.033 0.000 1.160 218 L HN 0.020 nan 8.230 nan 0.000 0.503 219 P HA -0.218 nan 4.420 nan 0.000 0.218 219 P C 1.229 178.519 177.300 -0.018 0.000 1.150 219 P CA 1.327 64.414 63.100 -0.022 0.000 0.841 219 P CB 0.233 31.921 31.700 -0.019 0.000 0.784 220 N N -1.116 117.576 118.700 -0.015 0.000 2.453 220 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 220 N C 1.183 176.686 175.510 -0.012 0.000 1.041 220 N CA 0.688 53.732 53.050 -0.011 0.000 0.900 220 N CB -0.638 37.844 38.487 -0.008 0.000 0.961 220 N HN 0.110 nan 8.380 nan 0.000 0.443 221 L N -0.285 120.927 121.223 -0.017 0.000 2.592 221 L HA 0.141 4.481 4.340 -0.000 0.000 0.227 221 L C 0.650 177.508 176.870 -0.020 0.000 1.127 221 L CA -0.195 54.633 54.840 -0.020 0.000 0.884 221 L CB -0.144 41.897 42.059 -0.030 0.000 1.065 221 L HN 0.071 nan 8.230 nan 0.000 0.457 222 K N 1.235 121.623 120.400 -0.019 0.000 2.466 222 K HA 0.066 4.386 4.320 -0.000 0.000 0.278 222 K C 1.184 177.776 176.600 -0.015 0.000 1.048 222 K CA 0.985 57.261 56.287 -0.019 0.000 1.088 222 K CB 0.157 32.646 32.500 -0.017 0.000 0.884 222 K HN 0.238 nan 8.250 nan 0.000 0.478 223 G N 3.707 112.498 108.800 -0.015 0.000 2.162 223 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 223 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 223 G C 0.551 175.444 174.900 -0.011 0.000 0.976 223 G CA 0.727 45.820 45.100 -0.012 0.000 0.655 223 G HN 0.746 nan 8.290 nan 0.000 0.533 224 K N -0.862 119.530 120.400 -0.013 0.000 2.361 224 K HA 0.460 4.780 4.320 -0.000 0.000 0.194 224 K C 0.818 177.411 176.600 -0.012 0.000 1.032 224 K CA 0.335 56.616 56.287 -0.010 0.000 1.048 224 K CB 0.431 32.926 32.500 -0.008 0.000 0.842 224 K HN 0.430 nan 8.250 nan 0.000 0.526 225 L N -0.105 121.107 121.223 -0.018 0.000 2.350 225 L HA 0.460 4.800 4.340 -0.000 0.000 0.260 225 L C -0.736 176.123 176.870 -0.019 0.000 1.015 225 L CA -1.210 53.617 54.840 -0.020 0.000 0.821 225 L CB 1.781 43.821 42.059 -0.032 0.000 1.370 225 L HN -0.116 nan 8.230 nan 0.000 0.416 226 N N -0.686 118.004 118.700 -0.017 0.000 2.927 226 N HA 0.840 5.580 4.740 -0.000 0.000 0.248 226 N C -1.202 174.301 175.510 -0.013 0.000 1.443 226 N CA 0.188 53.229 53.050 -0.015 0.000 0.870 226 N CB 2.616 41.096 38.487 -0.011 0.000 1.444 226 N HN 0.884 nan 8.380 nan 0.000 0.519 227 G N -0.443 108.350 108.800 -0.011 0.000 2.342 227 G HA2 0.529 4.489 3.960 -0.000 0.000 0.297 227 G HA3 0.529 4.489 3.960 -0.000 0.000 0.297 227 G C -1.552 173.345 174.900 -0.005 0.000 1.313 227 G CA -0.213 44.883 45.100 -0.007 0.000 0.830 227 G HN 0.831 nan 8.290 nan 0.000 0.506 228 I N -3.323 117.247 120.570 -0.000 0.000 3.354 228 I HA 0.981 5.151 4.170 -0.000 0.000 0.316 228 I C -0.330 175.792 176.117 0.009 0.000 1.182 228 I CA -1.581 59.719 61.300 0.000 0.000 0.942 228 I CB 1.963 39.962 38.000 -0.001 0.000 1.299 228 I HN 1.244 nan 8.210 nan 0.000 0.473 229 A N 2.083 124.907 122.820 0.007 0.000 2.435 229 A HA 0.886 5.206 4.320 -0.000 0.000 0.304 229 A C -1.338 176.257 177.584 0.019 0.000 1.064 229 A CA -0.620 51.429 52.037 0.020 0.000 0.727 229 A CB 1.753 20.755 19.000 0.004 0.000 1.284 229 A HN 0.691 nan 8.150 nan 0.000 0.415 230 L N 2.828 124.074 121.223 0.039 0.000 2.377 230 L HA 0.435 4.775 4.340 -0.000 0.000 0.270 230 L C -0.254 176.654 176.870 0.063 0.000 0.991 230 L CA -0.803 54.059 54.840 0.036 0.000 0.851 230 L CB 1.455 43.532 42.059 0.030 0.000 1.218 230 L HN 0.631 nan 8.230 nan 0.000 0.420 231 R N 2.750 123.284 120.500 0.057 0.000 2.340 231 R HA 0.516 4.856 4.340 -0.000 0.000 0.300 231 R C -0.291 176.068 176.300 0.099 0.000 1.069 231 R CA -0.260 55.896 56.100 0.094 0.000 0.984 231 R CB 1.643 31.989 30.300 0.076 0.000 1.003 231 R HN 0.474 nan 8.270 nan 0.000 0.459 232 V N 0.418 120.402 119.914 0.117 0.000 3.074 232 V HA 0.538 4.658 4.120 -0.000 0.000 0.314 232 V C -2.371 173.823 176.094 0.166 0.000 1.117 232 V CA -2.663 59.703 62.300 0.109 0.000 1.014 232 V CB 2.316 34.180 31.823 0.068 0.000 1.057 232 V HN 0.443 nan 8.190 nan 0.000 0.438 233 P HA 0.157 nan 4.420 nan 0.000 0.251 233 P C -0.147 177.230 177.300 0.129 0.000 1.624 233 P CA 0.655 63.910 63.100 0.259 0.000 0.907 233 P CB -0.956 30.849 31.700 0.175 0.000 1.867 234 T N -3.825 110.665 114.554 -0.106 0.000 2.893 234 T HA 0.431 4.781 4.350 -0.000 0.000 0.291 234 T C -2.243 172.026 174.700 -0.719 0.000 1.028 234 T CA -2.444 59.505 62.100 -0.251 0.000 0.995 234 T CB 2.489 71.273 68.868 -0.139 0.000 1.051 234 T HN -0.180 nan 8.240 nan 0.000 0.470 235 P HA 0.112 nan 4.420 nan 0.000 0.231 235 P C -0.016 177.070 177.300 -0.357 0.000 1.168 235 P CA 0.554 63.265 63.100 -0.649 0.000 0.779 235 P CB 0.099 31.660 31.700 -0.231 0.000 0.844 236 N N -1.587 116.958 118.700 -0.258 0.000 2.935 236 N HA 0.317 5.057 4.740 -0.000 0.000 0.248 236 N C -1.966 173.445 175.510 -0.165 0.000 1.276 236 N CA -0.337 52.608 53.050 -0.174 0.000 0.906 236 N CB 1.106 39.538 38.487 -0.092 0.000 1.564 236 N HN -0.273 nan 8.380 nan 0.000 0.500 237 V N 0.308 120.108 119.914 -0.190 0.000 3.231 237 V HA -0.041 4.079 4.120 -0.000 0.000 0.466 237 V C -0.749 175.166 176.094 -0.299 0.000 0.682 237 V CA 0.136 62.325 62.300 -0.186 0.000 2.006 237 V CB -1.293 30.493 31.823 -0.061 0.000 2.469 237 V HN 0.827 nan 8.190 nan 0.000 0.497 238 S N 2.290 117.666 115.700 -0.540 0.000 2.704 238 S HA 0.935 5.405 4.470 -0.000 0.000 0.296 238 S C -0.626 173.711 174.600 -0.438 0.000 1.138 238 S CA -0.318 57.500 58.200 -0.636 0.000 0.875 238 S CB 2.580 65.081 63.200 -1.165 0.000 1.151 238 S HN 1.677 nan 8.310 nan 0.000 0.500 239 V N 1.322 121.094 119.914 -0.236 0.000 2.808 239 V HA 0.672 4.792 4.120 -0.000 0.000 0.308 239 V C -1.423 174.664 176.094 -0.011 0.000 1.099 239 V CA -0.438 61.741 62.300 -0.201 0.000 0.920 239 V CB 1.895 33.286 31.823 -0.720 0.000 1.014 239 V HN 0.688 nan 8.190 nan 0.000 0.425 240 V N 4.811 124.746 119.914 0.035 0.000 2.532 240 V HA 0.567 4.687 4.120 -0.000 0.000 0.295 240 V C -0.715 175.355 176.094 -0.041 0.000 1.041 240 V CA -0.343 61.988 62.300 0.051 0.000 0.926 240 V CB 1.925 33.813 31.823 0.109 0.000 0.992 240 V HN 0.962 nan 8.190 nan 0.000 0.457 241 D N 3.967 124.360 120.400 -0.011 0.000 2.469 241 D HA 0.425 5.065 4.640 -0.000 0.000 0.251 241 D C -1.160 175.157 176.300 0.028 0.000 1.173 241 D CA -0.304 53.682 54.000 -0.023 0.000 0.882 241 D CB 1.522 42.296 40.800 -0.045 0.000 1.129 241 D HN 0.350 nan 8.370 nan 0.000 0.549 242 L N 4.217 125.483 121.223 0.072 0.000 2.322 242 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 242 L C -1.529 175.385 176.870 0.073 0.000 1.014 242 L CA -0.584 54.311 54.840 0.092 0.000 0.815 242 L CB 1.831 43.998 42.059 0.181 0.000 1.247 242 L HN 0.178 nan 8.230 nan 0.000 0.421 243 V N 5.908 125.848 119.914 0.045 0.000 2.444 243 V HA 0.698 4.818 4.120 -0.000 0.000 0.294 243 V C -0.543 175.568 176.094 0.028 0.000 1.022 243 V CA -0.460 61.859 62.300 0.032 0.000 0.850 243 V CB 1.740 33.572 31.823 0.015 0.000 0.992 243 V HN 0.685 nan 8.190 nan 0.000 0.426 244 V N 2.132 122.064 119.914 0.030 0.000 3.007 244 V HA 0.689 4.809 4.120 -0.000 0.000 0.311 244 V C -0.752 175.349 176.094 0.013 0.000 1.120 244 V CA -0.828 61.487 62.300 0.024 0.000 0.980 244 V CB 1.937 33.784 31.823 0.039 0.000 1.033 244 V HN 0.868 nan 8.190 nan 0.000 0.429 245 Q N 1.882 121.689 119.800 0.012 0.000 2.290 245 Q HA 0.714 5.054 4.340 -0.000 0.000 0.259 245 Q C -0.704 175.307 176.000 0.018 0.000 0.941 245 Q CA -0.631 55.177 55.803 0.008 0.000 0.912 245 Q CB 1.970 30.713 28.738 0.009 0.000 1.244 245 Q HN 1.176 nan 8.270 nan 0.000 0.441 246 V N 0.851 120.774 119.914 0.015 0.000 2.994 246 V HA 0.507 4.627 4.120 -0.000 0.000 0.318 246 V C 0.750 176.873 176.094 0.049 0.000 1.085 246 V CA 0.094 62.421 62.300 0.045 0.000 0.998 246 V CB 1.506 33.364 31.823 0.059 0.000 1.063 246 V HN 0.926 nan 8.190 nan 0.000 0.447 247 S N 0.042 115.784 115.700 0.070 0.000 2.446 247 S HA 0.076 4.546 4.470 -0.000 0.000 0.225 247 S C 0.801 175.443 174.600 0.070 0.000 1.016 247 S CA 0.610 58.845 58.200 0.058 0.000 0.943 247 S CB -0.243 62.989 63.200 0.053 0.000 0.786 247 S HN 0.864 nan 8.310 nan 0.000 0.508 248 K N 2.098 122.565 120.400 0.112 0.000 2.265 248 K HA 0.286 4.606 4.320 -0.000 0.000 0.267 248 K C -0.878 175.795 176.600 0.121 0.000 0.994 248 K CA -0.571 55.796 56.287 0.134 0.000 0.860 248 K CB 0.710 33.326 32.500 0.194 0.000 1.099 248 K HN 0.092 nan 8.250 nan 0.000 0.448 249 K N 2.058 122.509 120.400 0.085 0.000 2.485 249 K HA 0.006 4.326 4.320 -0.000 0.000 0.277 249 K C 0.213 176.861 176.600 0.081 0.000 0.990 249 K CA 0.513 56.837 56.287 0.063 0.000 0.994 249 K CB 1.023 33.562 32.500 0.066 0.000 0.906 249 K HN 0.671 nan 8.250 nan 0.000 0.488 250 T N 1.168 115.740 114.554 0.031 0.000 2.637 250 T HA 0.656 5.006 4.350 -0.000 0.000 0.303 250 T C -1.968 172.806 174.700 0.125 0.000 1.288 250 T CA -0.837 61.266 62.100 0.005 0.000 1.040 250 T CB 0.627 69.264 68.868 -0.385 0.000 1.644 250 T HN 0.459 nan 8.240 nan 0.000 0.480 251 F N -0.936 118.942 119.950 -0.119 0.000 2.662 251 F HA 0.865 5.392 4.527 -0.000 0.000 0.312 251 F C 1.032 176.774 175.800 -0.097 0.000 1.113 251 F CA -0.719 57.228 58.000 -0.088 0.000 0.951 251 F CB 0.358 39.332 39.000 -0.043 0.000 1.344 251 F HN 0.662 nan 8.300 nan 0.000 0.462 252 A N 0.332 123.189 122.820 0.061 0.000 1.896 252 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 252 A C 1.883 179.427 177.584 -0.067 0.000 1.206 252 A CA 2.343 54.370 52.037 -0.017 0.000 0.647 252 A CB -0.827 18.203 19.000 0.050 0.000 0.828 252 A HN 0.803 nan 8.150 nan 0.000 0.455 253 E N -0.745 119.470 120.200 0.025 0.000 2.204 253 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 253 E C 1.909 178.391 176.600 -0.195 0.000 0.989 253 E CA 1.163 57.561 56.400 -0.004 0.000 0.824 253 E CB -0.327 29.467 29.700 0.157 0.000 0.756 253 E HN 0.873 nan 8.360 nan 0.000 0.477 254 E N 0.512 120.342 120.200 -0.615 0.000 2.106 254 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 254 E C 2.031 178.439 176.600 -0.320 0.000 0.984 254 E CA 0.777 56.814 56.400 -0.604 0.000 0.806 254 E CB 0.271 29.295 29.700 -1.126 0.000 0.750 254 E HN -0.013 nan 8.360 nan 0.000 0.458 255 V N 1.500 121.189 119.914 -0.375 0.000 2.295 255 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 255 V C 1.892 177.772 176.094 -0.357 0.000 1.049 255 V CA 2.214 64.289 62.300 -0.374 0.000 1.024 255 V CB -0.747 30.837 31.823 -0.399 0.000 0.648 255 V HN 0.348 nan 8.190 nan 0.000 0.447 256 N N 0.204 118.821 118.700 -0.137 0.000 2.104 256 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 256 N C 1.904 177.430 175.510 0.027 0.000 1.024 256 N CA 1.237 54.311 53.050 0.040 0.000 0.853 256 N CB -0.295 38.228 38.487 0.061 0.000 1.008 256 N HN 0.496 nan 8.380 nan 0.000 0.424 257 A N 1.023 123.821 122.820 -0.036 0.000 1.933 257 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 257 A C 2.294 179.864 177.584 -0.022 0.000 1.175 257 A CA 1.577 53.606 52.037 -0.013 0.000 0.628 257 A CB -0.700 18.284 19.000 -0.028 0.000 0.814 257 A HN 0.359 nan 8.150 nan 0.000 0.444 258 A N -0.932 121.828 122.820 -0.100 0.000 1.902 258 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 258 A C 1.866 179.434 177.584 -0.027 0.000 1.181 258 A CA 1.522 53.489 52.037 -0.117 0.000 0.623 258 A CB -0.693 18.193 19.000 -0.190 0.000 0.818 258 A HN 0.435 nan 8.150 nan 0.000 0.443 259 F N 0.098 120.082 119.950 0.056 0.000 2.186 259 F HA -0.054 4.473 4.527 -0.000 0.000 0.299 259 F C 2.515 178.337 175.800 0.035 0.000 1.090 259 F CA 1.063 59.092 58.000 0.048 0.000 1.307 259 F CB -0.568 38.445 39.000 0.023 0.000 1.019 259 F HN 0.148 nan 8.300 nan 0.000 0.489 260 R N 0.365 120.987 120.500 0.203 0.000 2.092 260 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 260 R C 1.982 178.337 176.300 0.093 0.000 1.119 260 R CA 1.438 57.613 56.100 0.126 0.000 0.970 260 R CB -0.555 29.799 30.300 0.090 0.000 0.864 260 R HN 0.405 nan 8.270 nan 0.000 0.440 261 E N 0.278 120.523 120.200 0.074 0.000 2.110 261 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 261 E C 2.028 178.664 176.600 0.061 0.000 0.988 261 E CA 1.328 57.758 56.400 0.050 0.000 0.804 261 E CB 0.025 29.739 29.700 0.024 0.000 0.745 261 E HN 0.197 nan 8.360 nan 0.000 0.458 262 S N 0.806 116.560 115.700 0.090 0.000 2.357 262 S HA -0.086 4.384 4.470 -0.000 0.000 0.221 262 S C 2.178 176.831 174.600 0.088 0.000 1.031 262 S CA 0.822 59.079 58.200 0.094 0.000 0.982 262 S CB -0.138 63.146 63.200 0.140 0.000 0.853 262 S HN 0.371 nan 8.310 nan 0.000 0.458 263 A N 1.928 124.809 122.820 0.101 0.000 1.978 263 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 263 A C 1.618 179.240 177.584 0.063 0.000 1.170 263 A CA 1.648 53.734 52.037 0.081 0.000 0.636 263 A CB -0.480 18.571 19.000 0.085 0.000 0.810 263 A HN 0.365 nan 8.150 nan 0.000 0.448 264 D N -1.104 119.332 120.400 0.059 0.000 2.347 264 D HA 0.026 4.666 4.640 -0.000 0.000 0.213 264 D C 0.813 177.136 176.300 0.039 0.000 0.985 264 D CA 0.689 54.717 54.000 0.046 0.000 0.879 264 D CB 0.037 40.862 40.800 0.042 0.000 0.919 264 D HN 0.594 nan 8.370 nan 0.000 0.526 265 N N -0.144 118.581 118.700 0.042 0.000 2.374 265 N HA -0.051 4.689 4.740 -0.000 0.000 0.127 265 N C 1.383 176.914 175.510 0.035 0.000 1.501 265 N CA -0.339 52.732 53.050 0.034 0.000 1.119 265 N CB 0.089 38.593 38.487 0.029 0.000 1.122 265 N HN -0.132 nan 8.380 nan 0.000 0.346 266 E N 1.393 121.615 120.200 0.036 0.000 2.267 266 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 266 E C 0.697 177.322 176.600 0.041 0.000 0.998 266 E CA 1.265 57.686 56.400 0.035 0.000 0.830 266 E CB -0.163 29.557 29.700 0.034 0.000 0.751 266 E HN 0.440 nan 8.360 nan 0.000 0.491 267 L N 0.918 122.172 121.223 0.051 0.000 2.965 267 L HA 0.253 4.593 4.340 -0.000 0.000 0.254 267 L C 0.749 177.650 176.870 0.052 0.000 1.220 267 L CA -0.451 54.422 54.840 0.055 0.000 1.023 267 L CB 0.246 42.349 42.059 0.073 0.000 1.355 267 L HN -0.083 nan 8.230 nan 0.000 0.545 268 K N 0.905 121.333 120.400 0.046 0.000 2.447 268 K HA 0.237 4.557 4.320 -0.000 0.000 0.281 268 K C 1.177 177.801 176.600 0.040 0.000 1.031 268 K CA 1.086 57.399 56.287 0.043 0.000 1.019 268 K CB 0.402 32.924 32.500 0.037 0.000 0.918 268 K HN 0.262 nan 8.250 nan 0.000 0.476 269 G N 3.834 112.662 108.800 0.046 0.000 2.213 269 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.236 269 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.236 269 G C 0.503 175.432 174.900 0.049 0.000 0.991 269 G CA 0.167 45.294 45.100 0.045 0.000 0.629 269 G HN 0.549 nan 8.290 nan 0.000 0.517 270 I N -0.801 119.799 120.570 0.050 0.000 3.443 270 I HA 0.465 4.635 4.170 -0.000 0.000 0.277 270 I C 0.916 177.070 176.117 0.061 0.000 1.169 270 I CA 0.445 61.776 61.300 0.052 0.000 1.419 270 I CB -0.415 37.613 38.000 0.046 0.000 1.331 270 I HN 0.244 nan 8.210 nan 0.000 0.458 271 L N -0.177 121.082 121.223 0.059 0.000 2.342 271 L HA 0.612 4.952 4.340 -0.000 0.000 0.271 271 L C -0.293 176.607 176.870 0.049 0.000 1.008 271 L CA 0.025 54.894 54.840 0.049 0.000 0.818 271 L CB 1.943 44.033 42.059 0.051 0.000 1.296 271 L HN 0.020 nan 8.230 nan 0.000 0.427 272 S N 2.406 118.126 115.700 0.034 0.000 2.618 272 S HA 0.881 5.351 4.470 -0.000 0.000 0.277 272 S C -1.776 172.843 174.600 0.031 0.000 1.138 272 S CA -0.524 57.708 58.200 0.052 0.000 0.844 272 S CB 1.751 65.001 63.200 0.083 0.000 1.127 272 S HN 0.458 nan 8.310 nan 0.000 0.474 273 V N 2.018 121.967 119.914 0.059 0.000 2.483 273 V HA 0.507 4.627 4.120 -0.000 0.000 0.297 273 V C -0.338 175.811 176.094 0.091 0.000 1.027 273 V CA -0.847 61.489 62.300 0.060 0.000 0.855 273 V CB 0.968 32.840 31.823 0.082 0.000 0.995 273 V HN 0.976 nan 8.190 nan 0.000 0.424 274 C N 4.210 123.581 119.300 0.118 0.000 2.303 274 C HA 0.527 4.987 4.460 -0.000 0.000 0.326 274 C C 0.906 175.971 174.990 0.126 0.000 1.285 274 C CA -0.372 58.734 59.018 0.147 0.000 1.675 274 C CB 0.417 28.313 27.740 0.260 0.000 2.289 274 C HN 0.932 nan 8.230 nan 0.000 0.512 275 D N 2.836 123.292 120.400 0.093 0.000 2.363 275 D HA 0.117 4.757 4.640 -0.000 0.000 0.214 275 D C 0.430 176.772 176.300 0.069 0.000 1.093 275 D CA 0.380 54.427 54.000 0.078 0.000 0.837 275 D CB 0.498 41.334 40.800 0.060 0.000 0.948 275 D HN 0.718 nan 8.370 nan 0.000 0.507 276 E N 1.470 121.712 120.200 0.070 0.000 2.250 276 E HA 0.254 4.604 4.350 -0.000 0.000 0.269 276 E C -2.173 174.467 176.600 0.066 0.000 1.018 276 E CA -1.839 54.587 56.400 0.045 0.000 0.873 276 E CB 1.519 31.221 29.700 0.004 0.000 1.134 276 E HN -0.099 nan 8.360 nan 0.000 0.403 277 P HA 0.167 nan 4.420 nan 0.000 0.225 277 P C -0.671 176.650 177.300 0.034 0.000 1.830 277 P CA 0.175 63.312 63.100 0.060 0.000 1.051 277 P CB -0.057 31.669 31.700 0.044 0.000 1.929 278 L N 1.764 123.011 121.223 0.040 0.000 2.544 278 L HA 0.684 5.024 4.340 -0.000 0.000 0.256 278 L C 0.995 177.852 176.870 -0.021 0.000 1.097 278 L CA -1.248 53.551 54.840 -0.068 0.000 0.812 278 L CB 1.003 42.898 42.059 -0.273 0.000 1.440 278 L HN 0.041 nan 8.230 nan 0.000 0.496 279 V N -3.783 116.030 119.914 -0.169 0.000 3.158 279 V HA 0.371 4.491 4.120 -0.000 0.000 0.311 279 V C 0.826 176.685 176.094 -0.392 0.000 1.181 279 V CA -0.038 62.165 62.300 -0.163 0.000 1.054 279 V CB 1.339 33.123 31.823 -0.066 0.000 1.085 279 V HN 0.879 nan 8.190 nan 0.000 0.446 280 S N 0.821 116.288 115.700 -0.388 0.000 2.380 280 S HA -0.266 4.204 4.470 -0.000 0.000 0.229 280 S C 1.719 176.203 174.600 -0.193 0.000 1.043 280 S CA 2.166 60.159 58.200 -0.345 0.000 1.038 280 S CB -0.997 62.185 63.200 -0.031 0.000 0.872 280 S HN 1.035 nan 8.310 nan 0.000 0.456 281 I N 3.008 123.474 120.570 -0.174 0.000 2.423 281 I HA -0.169 4.001 4.170 -0.000 0.000 0.254 281 I C 1.260 177.235 176.117 -0.237 0.000 1.151 281 I CA 1.499 62.701 61.300 -0.163 0.000 1.421 281 I CB -0.395 37.525 38.000 -0.133 0.000 1.079 281 I HN 0.199 nan 8.210 nan 0.000 0.431 282 D N -0.284 119.889 120.400 -0.378 0.000 2.348 282 D HA -0.120 4.520 4.640 -0.000 0.000 0.216 282 D C 1.417 177.289 176.300 -0.713 0.000 0.970 282 D CA 1.081 54.747 54.000 -0.557 0.000 0.889 282 D CB -0.096 40.271 40.800 -0.722 0.000 0.912 282 D HN 0.387 nan 8.370 nan 0.000 0.524 283 F N 0.623 120.396 119.950 -0.295 0.000 2.664 283 F HA 0.191 4.718 4.527 -0.000 0.000 0.303 283 F C 1.071 176.790 175.800 -0.135 0.000 1.092 283 F CA -0.385 57.483 58.000 -0.220 0.000 1.305 283 F CB 0.151 38.985 39.000 -0.278 0.000 1.054 283 F HN -0.436 nan 8.300 nan 0.000 0.565 284 R N -0.589 119.874 120.500 -0.061 0.000 2.489 284 R HA 0.101 4.441 4.340 -0.000 0.000 0.287 284 R C 0.684 176.905 176.300 -0.132 0.000 1.053 284 R CA 0.243 56.297 56.100 -0.077 0.000 1.036 284 R CB 0.384 30.612 30.300 -0.121 0.000 0.966 284 R HN 0.307 nan 8.270 nan 0.000 0.432 285 C N 1.739 120.938 119.300 -0.168 0.000 4.507 285 C HA -0.140 4.320 4.460 -0.000 0.000 0.285 285 C C 0.762 175.676 174.990 -0.126 0.000 1.335 285 C CA 1.020 59.782 59.018 -0.427 0.000 1.953 285 C CB -2.591 24.799 27.740 -0.583 0.000 1.262 285 C HN 0.968 nan 8.230 nan 0.000 0.776 286 T N -2.205 112.418 114.554 0.114 0.000 2.856 286 T HA 0.419 4.769 4.350 -0.000 0.000 0.292 286 T C 0.729 175.628 174.700 0.331 0.000 0.980 286 T CA -0.167 62.047 62.100 0.190 0.000 1.091 286 T CB 1.314 70.308 68.868 0.210 0.000 0.936 286 T HN 0.287 nan 8.240 nan 0.000 0.503 287 D N 0.901 121.468 120.400 0.279 0.000 2.289 287 D HA 0.020 4.660 4.640 -0.000 0.000 0.207 287 D C 1.423 177.819 176.300 0.160 0.000 0.966 287 D CA 0.455 54.606 54.000 0.251 0.000 0.868 287 D CB -0.151 40.765 40.800 0.193 0.000 0.943 287 D HN 0.632 nan 8.370 nan 0.000 0.514 288 V N -0.993 119.014 119.914 0.155 0.000 3.185 288 V HA 0.178 4.298 4.120 -0.000 0.000 0.305 288 V C 1.343 177.520 176.094 0.139 0.000 1.090 288 V CA -0.337 62.037 62.300 0.124 0.000 1.107 288 V CB 1.358 33.251 31.823 0.116 0.000 1.061 288 V HN -0.177 nan 8.190 nan 0.000 0.480 289 S N 0.541 116.307 115.700 0.110 0.000 2.458 289 S HA 0.155 4.625 4.470 -0.000 0.000 0.223 289 S C 0.827 175.499 174.600 0.121 0.000 1.019 289 S CA 0.892 59.163 58.200 0.117 0.000 0.937 289 S CB 0.040 63.285 63.200 0.076 0.000 0.788 289 S HN 1.015 nan 8.310 nan 0.000 0.511 290 S N 0.469 116.229 115.700 0.100 0.000 2.543 290 S HA 0.526 4.996 4.470 -0.000 0.000 0.271 290 S C -1.451 173.166 174.600 0.029 0.000 1.148 290 S CA -0.510 57.734 58.200 0.073 0.000 0.914 290 S CB 1.719 64.961 63.200 0.070 0.000 1.096 290 S HN 0.055 nan 8.310 nan 0.000 0.471 291 T N 5.240 119.793 114.554 -0.001 0.000 2.864 291 T HA 0.422 4.772 4.350 -0.000 0.000 0.299 291 T C -0.301 174.335 174.700 -0.107 0.000 1.011 291 T CA -0.522 61.568 62.100 -0.016 0.000 0.975 291 T CB 0.407 69.313 68.868 0.062 0.000 0.962 291 T HN 0.535 nan 8.240 nan 0.000 0.448 292 I N 2.985 123.443 120.570 -0.186 0.000 2.556 292 I HA 0.128 4.298 4.170 -0.000 0.000 0.284 292 I C 0.799 176.878 176.117 -0.063 0.000 1.114 292 I CA -0.147 60.992 61.300 -0.268 0.000 1.418 292 I CB 0.396 38.181 38.000 -0.359 0.000 1.394 292 I HN 0.645 nan 8.210 nan 0.000 0.552 293 D N 4.961 125.322 120.400 -0.065 0.000 2.500 293 D HA 0.063 4.703 4.640 -0.000 0.000 0.219 293 D C 1.351 177.672 176.300 0.036 0.000 1.137 293 D CA -0.066 53.980 54.000 0.077 0.000 0.946 293 D CB 0.902 41.771 40.800 0.115 0.000 1.022 293 D HN 0.634 nan 8.370 nan 0.000 0.518 294 S N 1.756 117.492 115.700 0.060 0.000 2.392 294 S HA -0.270 4.200 4.470 -0.000 0.000 0.232 294 S C 1.855 176.489 174.600 0.057 0.000 1.041 294 S CA 1.679 59.916 58.200 0.063 0.000 1.026 294 S CB -0.383 62.864 63.200 0.077 0.000 0.845 294 S HN 0.396 nan 8.310 nan 0.000 0.465 295 S N 1.262 117.001 115.700 0.065 0.000 2.555 295 S HA 0.215 4.685 4.470 -0.000 0.000 0.230 295 S C 1.551 176.177 174.600 0.044 0.000 0.978 295 S CA 0.496 58.730 58.200 0.057 0.000 0.934 295 S CB -0.643 62.595 63.200 0.065 0.000 0.766 295 S HN 0.599 nan 8.310 nan 0.000 0.533 296 L N 0.933 122.175 121.223 0.032 0.000 2.554 296 L HA 0.177 4.517 4.340 -0.000 0.000 0.225 296 L C 0.483 177.351 176.870 -0.002 0.000 1.104 296 L CA -0.051 54.795 54.840 0.009 0.000 0.866 296 L CB -0.619 41.431 42.059 -0.015 0.000 1.047 296 L HN 0.178 nan 8.230 nan 0.000 0.468 297 T N 2.570 117.128 114.554 0.006 0.000 2.934 297 T HA 0.237 4.587 4.350 -0.000 0.000 0.306 297 T C 0.037 174.743 174.700 0.010 0.000 1.042 297 T CA 0.728 62.834 62.100 0.010 0.000 1.145 297 T CB 0.482 69.370 68.868 0.033 0.000 0.982 297 T HN 0.063 nan 8.240 nan 0.000 0.544 298 M N 2.287 121.888 119.600 0.002 0.000 2.531 298 M HA 0.579 5.059 4.480 -0.000 0.000 0.286 298 M C -1.342 174.953 176.300 -0.009 0.000 1.232 298 M CA -1.068 54.234 55.300 0.003 0.000 0.877 298 M CB 2.748 35.350 32.600 0.003 0.000 1.726 298 M HN 0.204 nan 8.290 nan 0.000 0.463 299 V N 3.357 123.270 119.914 -0.002 0.000 2.569 299 V HA 0.542 4.662 4.120 -0.000 0.000 0.301 299 V C -0.758 175.337 176.094 0.001 0.000 1.044 299 V CA -0.634 61.659 62.300 -0.012 0.000 0.874 299 V CB 2.065 33.880 31.823 -0.012 0.000 1.002 299 V HN 0.785 nan 8.190 nan 0.000 0.424 300 M N 2.674 122.272 119.600 -0.004 0.000 2.294 300 M HA 0.507 4.987 4.480 -0.000 0.000 0.335 300 M C 1.083 177.383 176.300 -0.000 0.000 1.079 300 M CA -0.137 55.164 55.300 0.000 0.000 0.982 300 M CB 1.104 33.703 32.600 -0.001 0.000 1.651 300 M HN 0.913 nan 8.290 nan 0.000 0.437 301 G N 2.234 111.036 108.800 0.003 0.000 2.341 301 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.292 301 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.292 301 G C 0.309 175.212 174.900 0.005 0.000 1.021 301 G CA 0.682 45.784 45.100 0.003 0.000 0.905 301 G HN 0.945 nan 8.290 nan 0.000 0.508 302 D N -1.305 119.100 120.400 0.009 0.000 2.462 302 D HA -0.258 4.382 4.640 -0.000 0.000 0.172 302 D C 0.922 177.221 176.300 -0.002 0.000 1.218 302 D CA 2.231 56.240 54.000 0.016 0.000 1.131 302 D CB -1.177 39.637 40.800 0.022 0.000 1.155 302 D HN 0.853 nan 8.370 nan 0.000 0.443 303 D N -0.262 120.132 120.400 -0.010 0.000 2.539 303 D HA 0.169 4.809 4.640 -0.000 0.000 0.232 303 D C 0.480 176.763 176.300 -0.029 0.000 1.256 303 D CA -0.223 53.764 54.000 -0.023 0.000 0.810 303 D CB -0.253 40.546 40.800 -0.002 0.000 1.090 303 D HN 0.239 nan 8.370 nan 0.000 0.519 304 M N 2.058 121.643 119.600 -0.025 0.000 2.055 304 M HA 0.395 4.875 4.480 -0.000 0.000 0.346 304 M C -1.582 174.700 176.300 -0.029 0.000 1.074 304 M CA -0.632 54.656 55.300 -0.019 0.000 1.009 304 M CB 1.267 33.862 32.600 -0.008 0.000 1.423 304 M HN -0.270 nan 8.290 nan 0.000 0.410 305 V N 5.089 124.981 119.914 -0.037 0.000 2.481 305 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 305 V C -0.221 175.876 176.094 0.004 0.000 1.042 305 V CA -0.616 61.660 62.300 -0.040 0.000 0.928 305 V CB 1.594 33.367 31.823 -0.083 0.000 0.986 305 V HN 0.735 nan 8.190 nan 0.000 0.462 306 K N 3.694 124.098 120.400 0.006 0.000 2.413 306 K HA 0.734 5.054 4.320 -0.000 0.000 0.257 306 K C -1.776 174.836 176.600 0.020 0.000 0.946 306 K CA -0.421 55.876 56.287 0.018 0.000 0.823 306 K CB 1.961 34.462 32.500 0.001 0.000 1.109 306 K HN 0.512 nan 8.250 nan 0.000 0.427 307 V N 5.314 125.247 119.914 0.032 0.000 2.735 307 V HA 0.503 4.623 4.120 -0.000 0.000 0.310 307 V C -0.545 175.474 176.094 -0.125 0.000 1.061 307 V CA -1.008 61.272 62.300 -0.033 0.000 0.913 307 V CB 1.878 33.699 31.823 -0.003 0.000 1.005 307 V HN 0.667 nan 8.190 nan 0.000 0.428 308 I N 3.401 123.836 120.570 -0.224 0.000 2.406 308 I HA 0.809 4.979 4.170 -0.000 0.000 0.290 308 I C 0.133 175.979 176.117 -0.451 0.000 0.999 308 I CA -0.409 60.708 61.300 -0.306 0.000 1.124 308 I CB 1.490 39.313 38.000 -0.296 0.000 1.289 308 I HN 0.759 nan 8.210 nan 0.000 0.441 309 A N 6.147 128.683 122.820 -0.473 0.000 2.422 309 A HA 0.760 5.080 4.320 -0.000 0.000 0.302 309 A C -1.762 175.612 177.584 -0.350 0.000 1.041 309 A CA -0.530 51.237 52.037 -0.449 0.000 0.708 309 A CB 0.964 19.681 19.000 -0.471 0.000 1.257 309 A HN 0.643 nan 8.150 nan 0.000 0.414 310 W N 0.679 121.834 121.300 -0.242 0.000 2.436 310 W HA 0.651 5.311 4.660 -0.000 0.000 0.347 310 W C -0.452 176.075 176.519 0.012 0.000 1.136 310 W CA 0.229 57.414 57.345 -0.267 0.000 1.286 310 W CB 1.185 30.100 29.460 -0.908 0.000 1.253 310 W HN 0.713 nan 8.180 nan 0.000 0.617 311 Y N -0.707 119.656 120.300 0.104 0.000 2.474 311 Y HA 0.239 4.789 4.550 -0.000 0.000 0.326 311 Y C -1.225 174.734 175.900 0.098 0.000 1.160 311 Y CA -2.092 56.062 58.100 0.089 0.000 1.056 311 Y CB 0.601 39.104 38.460 0.072 0.000 1.330 311 Y HN 0.359 nan 8.280 nan 0.000 0.447 312 D N 4.171 124.685 120.400 0.191 0.000 2.422 312 D HA 0.040 4.680 4.640 -0.000 0.000 0.227 312 D C 0.651 177.049 176.300 0.164 0.000 1.190 312 D CA 0.091 54.163 54.000 0.120 0.000 0.905 312 D CB 0.520 41.446 40.800 0.210 0.000 1.034 312 D HN 0.845 nan 8.370 nan 0.000 0.507 313 N N 3.279 121.988 118.700 0.016 0.000 2.348 313 N HA -0.200 4.540 4.740 -0.000 0.000 0.185 313 N C 0.805 176.421 175.510 0.176 0.000 1.019 313 N CA 1.026 54.151 53.050 0.125 0.000 0.880 313 N CB 0.147 38.616 38.487 -0.031 0.000 0.965 313 N HN 0.559 nan 8.380 nan 0.000 0.437 314 E N -0.266 120.032 120.200 0.164 0.000 2.057 314 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 314 E C 1.679 178.437 176.600 0.262 0.000 0.959 314 E CA 0.048 56.566 56.400 0.196 0.000 0.828 314 E CB -0.250 29.544 29.700 0.157 0.000 0.800 314 E HN 0.338 nan 8.360 nan 0.000 0.460 315 W N 1.768 123.120 121.300 0.087 0.000 2.409 315 W HA -0.033 4.627 4.660 -0.000 0.000 0.299 315 W C 1.909 178.491 176.519 0.105 0.000 1.203 315 W CA 1.764 59.154 57.345 0.076 0.000 1.298 315 W CB -0.211 29.271 29.460 0.037 0.000 1.127 315 W HN 0.103 nan 8.180 nan 0.000 0.528 316 G N -0.264 108.715 108.800 0.298 0.000 2.421 316 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.216 316 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.216 316 G C 1.317 176.299 174.900 0.138 0.000 1.171 316 G CA 1.181 46.409 45.100 0.212 0.000 0.775 316 G HN 0.385 nan 8.290 nan 0.000 0.543 317 Y N 2.045 122.391 120.300 0.078 0.000 2.181 317 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 317 Y C 3.075 178.974 175.900 -0.002 0.000 1.146 317 Y CA 1.723 59.854 58.100 0.053 0.000 1.164 317 Y CB -0.216 38.297 38.460 0.088 0.000 0.982 317 Y HN 0.220 nan 8.280 nan 0.000 0.515 318 S N 0.134 115.827 115.700 -0.012 0.000 2.382 318 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 318 S C 1.818 176.286 174.600 -0.221 0.000 1.027 318 S CA 1.274 59.404 58.200 -0.117 0.000 0.991 318 S CB -0.267 62.870 63.200 -0.106 0.000 0.823 318 S HN 0.534 nan 8.310 nan 0.000 0.469 319 Q N 0.634 120.246 119.800 -0.313 0.000 2.170 319 Q HA 0.022 4.362 4.340 -0.000 0.000 0.203 319 Q C 2.085 177.978 176.000 -0.179 0.000 0.976 319 Q CA 0.873 56.505 55.803 -0.284 0.000 0.858 319 Q CB -0.204 28.379 28.738 -0.258 0.000 0.907 319 Q HN 0.352 nan 8.270 nan 0.000 0.433 320 R N -0.066 120.317 120.500 -0.195 0.000 2.148 320 R HA 0.001 4.341 4.340 -0.000 0.000 0.223 320 R C 2.250 178.414 176.300 -0.227 0.000 1.088 320 R CA 0.404 56.389 56.100 -0.192 0.000 0.985 320 R CB -0.652 29.525 30.300 -0.205 0.000 0.880 320 R HN 0.128 nan 8.270 nan 0.000 0.451 321 V N 0.429 120.177 119.914 -0.278 0.000 2.358 321 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 321 V C 2.489 178.573 176.094 -0.017 0.000 1.047 321 V CA 1.308 63.483 62.300 -0.208 0.000 1.035 321 V CB -0.413 31.286 31.823 -0.206 0.000 0.658 321 V HN -0.017 nan 8.190 nan 0.000 0.452 322 V N 0.227 120.189 119.914 0.081 0.000 2.407 322 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 322 V C 2.282 178.368 176.094 -0.012 0.000 1.055 322 V CA 2.106 64.466 62.300 0.100 0.000 1.049 322 V CB -0.681 31.096 31.823 -0.077 0.000 0.662 322 V HN 0.559 nan 8.190 nan 0.000 0.455 323 D N -0.178 120.185 120.400 -0.062 0.000 2.117 323 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 323 D C 1.951 178.198 176.300 -0.089 0.000 0.982 323 D CA 1.061 55.019 54.000 -0.070 0.000 0.828 323 D CB -0.181 40.576 40.800 -0.071 0.000 0.967 323 D HN 0.349 nan 8.370 nan 0.000 0.464 324 L N 0.731 121.885 121.223 -0.114 0.000 2.201 324 L HA 0.030 4.370 4.340 -0.000 0.000 0.212 324 L C 2.023 178.785 176.870 -0.180 0.000 1.105 324 L CA 1.209 55.947 54.840 -0.170 0.000 0.775 324 L CB -0.549 41.405 42.059 -0.174 0.000 0.913 324 L HN -0.072 nan 8.230 nan 0.000 0.440 325 A N -1.071 121.688 122.820 -0.102 0.000 1.968 325 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 325 A C 1.887 179.441 177.584 -0.051 0.000 1.169 325 A CA 1.585 53.583 52.037 -0.065 0.000 0.638 325 A CB -0.619 18.394 19.000 0.022 0.000 0.812 325 A HN 0.464 nan 8.150 nan 0.000 0.446 326 D N -0.051 120.319 120.400 -0.050 0.000 2.178 326 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 326 D C 1.705 177.981 176.300 -0.040 0.000 0.974 326 D CA 0.851 54.827 54.000 -0.040 0.000 0.841 326 D CB -0.196 40.580 40.800 -0.040 0.000 0.953 326 D HN 0.513 nan 8.370 nan 0.000 0.478 327 I N -0.008 120.511 120.570 -0.084 0.000 2.315 327 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 327 I C 2.105 178.192 176.117 -0.050 0.000 1.117 327 I CA 0.539 61.784 61.300 -0.091 0.000 1.404 327 I CB -0.114 37.770 38.000 -0.193 0.000 1.071 327 I HN -0.068 nan 8.210 nan 0.000 0.419 328 V N 1.155 121.001 119.914 -0.112 0.000 2.343 328 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 328 V C 2.727 179.002 176.094 0.301 0.000 1.051 328 V CA 1.990 64.341 62.300 0.084 0.000 1.036 328 V CB -0.981 30.868 31.823 0.044 0.000 0.654 328 V HN 0.488 nan 8.190 nan 0.000 0.451 329 A N 0.394 123.295 122.820 0.135 0.000 1.898 329 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 329 A C 1.983 179.634 177.584 0.111 0.000 1.181 329 A CA 1.786 53.871 52.037 0.080 0.000 0.620 329 A CB -0.562 18.422 19.000 -0.027 0.000 0.819 329 A HN 0.597 nan 8.150 nan 0.000 0.442 330 N N -0.397 118.355 118.700 0.086 0.000 2.494 330 N HA -0.031 4.709 4.740 -0.000 0.000 0.182 330 N C 0.707 176.278 175.510 0.101 0.000 1.076 330 N CA 0.627 53.719 53.050 0.071 0.000 0.908 330 N CB 0.102 38.612 38.487 0.038 0.000 0.967 330 N HN 0.313 nan 8.380 nan 0.000 0.449 331 K N -0.657 119.846 120.400 0.172 0.000 2.358 331 K HA 0.076 4.396 4.320 -0.000 0.000 0.200 331 K C -0.274 176.350 176.600 0.039 0.000 1.030 331 K CA -0.373 56.004 56.287 0.150 0.000 1.097 331 K CB 0.039 32.713 32.500 0.290 0.000 0.862 331 K HN 0.090 nan 8.250 nan 0.000 0.534 332 W N 2.478 123.689 121.300 -0.148 0.000 2.469 332 W HA 0.021 4.681 4.660 -0.000 0.000 0.321 332 W C 0.918 177.162 176.519 -0.458 0.000 1.415 332 W CA 0.748 57.833 57.345 -0.435 0.000 1.308 332 W CB 0.357 29.711 29.460 -0.177 0.000 1.368 332 W HN 0.095 nan 8.180 nan 0.000 0.546 333 Q N 3.643 122.974 119.800 -0.781 0.000 2.366 333 Q HA 0.526 4.866 4.340 -0.000 0.000 0.356 333 Q C -0.687 175.135 176.000 -0.297 0.000 0.866 333 Q CA -0.102 55.495 55.803 -0.343 0.000 1.109 333 Q CB 0.226 28.824 28.738 -0.233 0.000 1.361 333 Q HN 0.476 nan 8.270 nan 0.000 0.404 334 A N 0.000 122.653 122.820 -0.279 0.000 2.254 334 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 334 A CA 0.000 51.971 52.037 -0.110 0.000 0.836 334 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486