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 2pdi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAA DATA SEQUENCE LSCTSHKDYP FHEEF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.632 177.584 0.079 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 S N 1.207 116.916 115.700 0.015 0.000 2.501 2 S HA 0.227 4.714 4.470 0.028 0.000 0.220 2 S C 0.756 175.392 174.600 0.059 0.000 0.997 2 S CA 0.353 58.575 58.200 0.036 0.000 0.919 2 S CB 0.017 63.135 63.200 -0.137 0.000 0.778 2 S HN 0.729 nan 8.310 nan 0.000 0.523 3 R N -0.146 120.364 120.500 0.017 0.000 2.837 3 R HA 0.657 5.014 4.340 0.028 0.000 0.271 3 R C -1.510 174.774 176.300 -0.028 0.000 0.993 3 R CA -0.738 55.354 56.100 -0.013 0.000 0.931 3 R CB 1.927 32.216 30.300 -0.018 0.000 1.206 3 R HN 0.276 nan 8.270 nan 0.000 0.474 4 I N 1.902 122.437 120.570 -0.059 0.000 2.530 4 I HA 0.319 4.506 4.170 0.028 0.000 0.297 4 I C -0.712 175.368 176.117 -0.062 0.000 1.011 4 I CA -1.013 60.252 61.300 -0.059 0.000 1.107 4 I CB 1.566 39.525 38.000 -0.068 0.000 1.285 4 I HN 0.431 nan 8.210 nan 0.000 0.436 5 L N 7.286 128.485 121.223 -0.039 0.000 2.319 5 L HA 0.277 4.634 4.340 0.028 0.000 0.280 5 L C -0.781 176.074 176.870 -0.024 0.000 1.099 5 L CA -0.504 54.321 54.840 -0.024 0.000 0.828 5 L CB 1.141 43.191 42.059 -0.015 0.000 1.150 5 L HN 0.528 nan 8.230 nan 0.000 0.442 6 L N 4.077 125.295 121.223 -0.009 0.000 2.416 6 L HA 0.191 4.548 4.340 0.028 0.000 0.262 6 L C 1.441 178.319 176.870 0.014 0.000 1.093 6 L CA 0.131 54.974 54.840 0.005 0.000 0.801 6 L CB 1.032 43.113 42.059 0.036 0.000 1.191 6 L HN 0.634 nan 8.230 nan 0.000 0.459 7 N N -0.115 118.596 118.700 0.018 0.000 2.515 7 N HA -0.103 4.653 4.740 0.028 0.000 0.191 7 N C 0.224 175.757 175.510 0.039 0.000 1.182 7 N CA 0.321 53.386 53.050 0.025 0.000 0.879 7 N CB -0.146 38.356 38.487 0.025 0.000 0.984 7 N HN 0.659 nan 8.380 nan 0.000 0.453 8 N N -0.090 118.630 118.700 0.034 0.000 2.236 8 N HA 0.094 4.851 4.740 0.028 0.000 0.196 8 N C 1.141 176.658 175.510 0.011 0.000 1.114 8 N CA 0.575 53.637 53.050 0.019 0.000 0.859 8 N CB 0.275 38.756 38.487 -0.011 0.000 0.982 8 N HN 0.324 nan 8.380 nan 0.000 0.493 9 G N -0.762 108.050 108.800 0.019 0.000 2.176 9 G HA2 -0.177 3.800 3.960 0.028 0.000 0.253 9 G HA3 -0.177 3.800 3.960 0.028 0.000 0.253 9 G C 0.220 175.133 174.900 0.021 0.000 0.979 9 G CA 0.242 45.351 45.100 0.014 0.000 0.641 9 G HN 0.823 nan 8.290 nan 0.000 0.530 10 A N -0.261 122.583 122.820 0.041 0.000 2.264 10 A HA 0.798 5.135 4.320 0.028 0.000 0.304 10 A C 0.271 177.903 177.584 0.080 0.000 1.100 10 A CA -0.153 51.929 52.037 0.075 0.000 0.839 10 A CB 0.737 19.805 19.000 0.114 0.000 1.121 10 A HN 0.347 nan 8.150 nan 0.000 0.496 11 K N 0.424 120.879 120.400 0.091 0.000 2.159 11 K HA 0.516 4.853 4.320 0.028 0.000 0.266 11 K C -0.726 175.855 176.600 -0.033 0.000 0.975 11 K CA -0.023 56.280 56.287 0.027 0.000 0.865 11 K CB 1.779 34.293 32.500 0.023 0.000 1.087 11 K HN 0.738 nan 8.250 nan 0.000 0.446 12 M N 4.216 123.664 119.600 -0.253 0.000 2.243 12 M HA 0.381 4.877 4.480 0.028 0.000 0.324 12 M C -2.571 173.480 176.300 -0.414 0.000 1.031 12 M CA -2.140 52.704 55.300 -0.760 0.000 0.949 12 M CB 1.770 33.795 32.600 -0.958 0.000 1.615 12 M HN 0.222 nan 8.290 nan 0.000 0.430 13 P HA 0.050 nan 4.420 nan 0.000 0.267 13 P C 0.492 177.847 177.300 0.092 0.000 1.209 13 P CA 0.078 63.182 63.100 0.007 0.000 0.763 13 P CB 0.114 31.918 31.700 0.174 0.000 0.816 14 I N 0.829 121.457 120.570 0.097 0.000 3.001 14 I HA 0.038 4.225 4.170 0.028 0.000 0.268 14 I C 0.296 176.475 176.117 0.104 0.000 1.267 14 I CA 0.999 62.343 61.300 0.073 0.000 1.472 14 I CB -0.133 37.879 38.000 0.021 0.000 1.089 14 I HN 0.095 nan 8.210 nan 0.000 0.468 15 L N 2.086 123.416 121.223 0.178 0.000 2.333 15 L HA 0.856 5.212 4.340 0.028 0.000 0.280 15 L C -0.035 176.949 176.870 0.189 0.000 1.004 15 L CA -0.403 54.517 54.840 0.134 0.000 0.820 15 L CB 1.205 43.304 42.059 0.068 0.000 1.247 15 L HN 0.153 nan 8.230 nan 0.000 0.416 16 G N 3.615 112.406 108.800 -0.016 0.000 2.605 16 G HA2 0.531 4.507 3.960 0.028 0.000 0.296 16 G HA3 0.531 4.507 3.960 0.028 0.000 0.296 16 G C -1.916 173.055 174.900 0.118 0.000 1.304 16 G CA -0.762 44.202 45.100 -0.227 0.000 0.941 16 G HN 0.568 nan 8.290 nan 0.000 0.475 17 L N 1.620 122.907 121.223 0.106 0.000 2.281 17 L HA 0.650 5.006 4.340 0.028 0.000 0.285 17 L C 0.918 177.794 176.870 0.010 0.000 1.074 17 L CA -0.196 54.635 54.840 -0.016 0.000 0.817 17 L CB 0.629 42.529 42.059 -0.265 0.000 1.168 17 L HN 0.610 nan 8.230 nan 0.000 0.434 18 G N 2.160 110.986 108.800 0.044 0.000 2.467 18 G HA2 0.398 4.375 3.960 0.028 0.000 0.257 18 G HA3 0.398 4.375 3.960 0.028 0.000 0.257 18 G C 0.493 175.424 174.900 0.052 0.000 1.227 18 G CA 0.307 45.456 45.100 0.082 0.000 0.835 18 G HN 0.812 nan 8.290 nan 0.000 0.556 19 T N -2.384 112.224 114.554 0.090 0.000 3.058 19 T HA 0.052 4.419 4.350 0.028 0.000 0.278 19 T C 0.140 174.817 174.700 -0.038 0.000 0.974 19 T CA -0.528 61.612 62.100 0.066 0.000 0.893 19 T CB -0.070 68.894 68.868 0.160 0.000 1.138 19 T HN 0.447 nan 8.240 nan 0.000 0.529 20 W N 3.943 124.935 121.300 -0.514 0.000 2.381 20 W HA 0.448 5.127 4.660 0.032 0.000 0.321 20 W C 0.485 176.782 176.519 -0.371 0.000 1.407 20 W CA -0.470 56.350 57.345 -0.876 0.000 1.274 20 W CB -0.035 28.775 29.460 -1.082 0.000 1.310 20 W HN 0.433 nan 8.180 nan 0.000 0.551 21 K N 2.225 122.371 120.400 -0.423 0.000 3.548 21 K HA -0.177 4.160 4.320 0.028 0.000 0.296 21 K C 0.247 176.716 176.600 -0.218 0.000 1.324 21 K CA 0.957 56.988 56.287 -0.426 0.000 0.976 21 K CB -1.880 30.184 32.500 -0.727 0.000 1.294 21 K HN 0.362 nan 8.250 nan 0.000 0.464 22 S N 2.591 118.211 115.700 -0.133 0.000 2.465 22 S HA 0.190 4.677 4.470 0.028 0.000 0.280 22 S C -2.183 172.394 174.600 -0.038 0.000 1.232 22 S CA -0.773 57.381 58.200 -0.077 0.000 1.066 22 S CB 0.490 63.664 63.200 -0.044 0.000 0.929 22 S HN 0.000 nan 8.310 nan 0.000 0.494 23 P HA 0.074 nan 4.420 nan 0.000 0.266 23 P C -1.655 175.643 177.300 -0.002 0.000 1.195 23 P CA -1.212 61.874 63.100 -0.022 0.000 0.768 23 P CB 0.150 31.832 31.700 -0.030 0.000 0.838 24 P HA -0.148 nan 4.420 nan 0.000 0.218 24 P C 1.309 178.616 177.300 0.011 0.000 1.148 24 P CA 1.696 64.809 63.100 0.022 0.000 0.822 24 P CB -0.343 31.376 31.700 0.030 0.000 0.784 25 G N -0.669 108.133 108.800 0.004 0.000 2.848 25 G HA2 -0.129 3.848 3.960 0.028 0.000 0.208 25 G HA3 -0.129 3.848 3.960 0.028 0.000 0.208 25 G C 1.364 176.260 174.900 -0.006 0.000 1.152 25 G CA 0.206 45.306 45.100 -0.000 0.000 0.789 25 G HN 0.351 nan 8.290 nan 0.000 0.531 26 Q N -1.245 118.549 119.800 -0.010 0.000 2.288 26 Q HA 0.214 4.570 4.340 0.028 0.000 0.256 26 Q C 2.088 178.077 176.000 -0.019 0.000 0.835 26 Q CA -0.143 55.650 55.803 -0.017 0.000 0.958 26 Q CB 0.724 29.447 28.738 -0.025 0.000 1.125 26 Q HN 0.249 nan 8.270 nan 0.000 0.513 27 V N 0.651 120.558 119.914 -0.012 0.000 2.871 27 V HA -0.160 3.977 4.120 0.028 0.000 0.256 27 V C 1.750 177.835 176.094 -0.014 0.000 1.082 27 V CA 1.988 64.280 62.300 -0.013 0.000 1.105 27 V CB -0.061 31.765 31.823 0.005 0.000 0.713 27 V HN 0.371 nan 8.190 nan 0.000 0.473 28 T N 0.205 114.754 114.554 -0.008 0.000 2.708 28 T HA -0.195 4.172 4.350 0.028 0.000 0.266 28 T C 1.789 176.478 174.700 -0.018 0.000 1.037 28 T CA 1.932 64.027 62.100 -0.009 0.000 1.146 28 T CB -0.194 68.672 68.868 -0.003 0.000 0.865 28 T HN 0.568 nan 8.240 nan 0.000 0.435 29 E N 1.427 121.615 120.200 -0.019 0.000 2.150 29 E HA 0.020 4.386 4.350 0.028 0.000 0.193 29 E C 2.161 178.739 176.600 -0.037 0.000 0.985 29 E CA 1.208 57.594 56.400 -0.024 0.000 0.814 29 E CB -0.553 29.135 29.700 -0.020 0.000 0.752 29 E HN 0.424 nan 8.360 nan 0.000 0.466 30 A N -0.003 122.790 122.820 -0.044 0.000 1.902 30 A HA -0.142 4.195 4.320 0.028 0.000 0.217 30 A C 2.479 180.004 177.584 -0.098 0.000 1.181 30 A CA 1.712 53.707 52.037 -0.070 0.000 0.623 30 A CB -0.743 18.214 19.000 -0.071 0.000 0.818 30 A HN 0.204 nan 8.150 nan 0.000 0.443 31 V N -0.132 119.735 119.914 -0.078 0.000 2.453 31 V HA -0.215 3.922 4.120 0.028 0.000 0.247 31 V C 2.413 178.466 176.094 -0.068 0.000 1.048 31 V CA 2.182 64.432 62.300 -0.084 0.000 1.049 31 V CB -0.597 31.201 31.823 -0.043 0.000 0.672 31 V HN 0.530 nan 8.190 nan 0.000 0.457 32 K N -0.273 120.099 120.400 -0.046 0.000 2.026 32 K HA -0.130 4.207 4.320 0.028 0.000 0.208 32 K C 2.090 178.667 176.600 -0.039 0.000 1.048 32 K CA 1.381 57.648 56.287 -0.034 0.000 0.929 32 K CB -0.390 32.095 32.500 -0.024 0.000 0.713 32 K HN 0.292 nan 8.250 nan 0.000 0.439 33 V N 1.320 121.206 119.914 -0.047 0.000 2.343 33 V HA -0.269 3.868 4.120 0.028 0.000 0.247 33 V C 2.298 178.361 176.094 -0.052 0.000 1.051 33 V CA 2.027 64.303 62.300 -0.039 0.000 1.036 33 V CB -0.608 31.194 31.823 -0.035 0.000 0.654 33 V HN 0.379 nan 8.190 nan 0.000 0.451 34 A N -0.051 122.697 122.820 -0.121 0.000 1.877 34 A HA -0.187 4.149 4.320 0.028 0.000 0.216 34 A C 2.164 179.737 177.584 -0.019 0.000 1.186 34 A CA 2.001 53.922 52.037 -0.193 0.000 0.620 34 A CB -0.548 18.090 19.000 -0.603 0.000 0.822 34 A HN 0.500 nan 8.150 nan 0.000 0.443 35 I N -0.084 120.467 120.570 -0.032 0.000 2.286 35 I HA -0.237 3.950 4.170 0.028 0.000 0.248 35 I C 1.759 177.860 176.117 -0.028 0.000 1.115 35 I CA 1.392 62.688 61.300 -0.006 0.000 1.392 35 I CB -0.448 37.551 38.000 -0.002 0.000 1.065 35 I HN 0.242 nan 8.210 nan 0.000 0.418 36 D N 0.389 120.773 120.400 -0.027 0.000 2.149 36 D HA -0.135 4.521 4.640 0.028 0.000 0.198 36 D C 1.997 178.272 176.300 -0.042 0.000 0.990 36 D CA 1.595 55.580 54.000 -0.026 0.000 0.839 36 D CB -0.101 40.690 40.800 -0.016 0.000 0.948 36 D HN 0.376 nan 8.370 nan 0.000 0.460 37 V N -4.079 115.801 119.914 -0.056 0.000 3.542 37 V HA 0.613 4.750 4.120 0.028 0.000 0.296 37 V C 1.274 177.172 176.094 -0.327 0.000 1.364 37 V CA 0.691 62.938 62.300 -0.089 0.000 1.118 37 V CB 0.482 32.304 31.823 -0.002 0.000 0.972 37 V HN 0.213 nan 8.190 nan 0.000 0.430 38 G N -1.069 107.491 108.800 -0.400 0.000 2.367 38 G HA2 -0.171 3.806 3.960 0.028 0.000 0.181 38 G HA3 -0.171 3.806 3.960 0.028 0.000 0.181 38 G C -0.250 174.234 174.900 -0.693 0.000 1.000 38 G CA -0.174 44.558 45.100 -0.613 0.000 0.693 38 G HN 0.459 nan 8.290 nan 0.000 0.480 39 Y N 1.389 121.259 120.300 -0.716 0.000 2.610 39 Y HA 0.515 5.082 4.550 0.027 0.000 0.332 39 Y C 1.726 177.605 175.900 -0.034 0.000 1.201 39 Y CA 0.078 58.038 58.100 -0.234 0.000 1.465 39 Y CB 0.587 38.995 38.460 -0.087 0.000 1.283 39 Y HN 0.006 nan 8.280 nan 0.000 0.563 40 R N 1.216 121.875 120.500 0.264 0.000 2.549 40 R HA 0.077 4.434 4.340 0.028 0.000 0.344 40 R C -0.648 175.855 176.300 0.340 0.000 0.979 40 R CA -0.097 56.143 56.100 0.234 0.000 1.140 40 R CB 0.163 30.572 30.300 0.182 0.000 1.377 40 R HN 0.810 nan 8.270 nan 0.000 0.541 41 H N 0.525 119.757 119.070 0.269 0.000 2.689 41 H HA 0.422 4.995 4.556 0.027 0.000 0.346 41 H C -1.011 174.471 175.328 0.256 0.000 1.037 41 H CA -0.693 55.526 56.048 0.286 0.000 1.234 41 H CB 1.363 31.275 29.762 0.251 0.000 1.572 41 H HN -0.182 nan 8.280 nan 0.000 0.524 42 I N 4.167 124.996 120.570 0.432 0.000 2.465 42 I HA 0.126 4.313 4.170 0.028 0.000 0.291 42 I C -0.412 175.891 176.117 0.310 0.000 1.014 42 I CA -0.584 60.860 61.300 0.241 0.000 1.093 42 I CB 1.451 39.539 38.000 0.146 0.000 1.267 42 I HN 0.727 nan 8.210 nan 0.000 0.431 43 D N 5.120 125.648 120.400 0.214 0.000 2.274 43 D HA 0.529 5.186 4.640 0.028 0.000 0.239 43 D C -0.797 175.651 176.300 0.247 0.000 1.104 43 D CA 0.104 54.255 54.000 0.251 0.000 0.840 43 D CB 0.983 41.918 40.800 0.225 0.000 1.100 43 D HN 0.531 nan 8.370 nan 0.000 0.477 44 C N 2.762 122.182 119.300 0.200 0.000 2.973 44 C HA 1.054 5.530 4.460 0.028 0.000 0.329 44 C C -0.386 174.560 174.990 -0.074 0.000 1.327 44 C CA -0.607 58.515 59.018 0.174 0.000 1.632 44 C CB 0.965 28.774 27.740 0.116 0.000 2.098 44 C HN 0.806 nan 8.230 nan 0.000 0.469 45 A N -0.879 121.766 122.820 -0.292 0.000 2.582 45 A HA 0.567 4.904 4.320 0.028 0.000 0.297 45 A C -0.124 177.280 177.584 -0.301 0.000 1.059 45 A CA -0.254 51.467 52.037 -0.528 0.000 0.705 45 A CB 0.113 18.405 19.000 -1.179 0.000 1.279 45 A HN 1.081 nan 8.150 nan 0.000 0.404 46 H N 1.440 120.391 119.070 -0.198 0.000 2.387 46 H HA -0.091 4.481 4.556 0.028 0.000 0.299 46 H C 1.495 176.678 175.328 -0.241 0.000 1.099 46 H CA 3.032 59.004 56.048 -0.127 0.000 1.315 46 H CB 0.346 30.061 29.762 -0.079 0.000 1.380 46 H HN 0.466 nan 8.280 nan 0.000 0.513 47 V N 0.296 119.885 119.914 -0.542 0.000 3.305 47 V HA -0.161 3.976 4.120 0.028 0.000 0.269 47 V C 1.031 176.993 176.094 -0.221 0.000 1.157 47 V CA 1.013 62.783 62.300 -0.884 0.000 1.157 47 V CB -0.816 30.140 31.823 -1.445 0.000 0.772 47 V HN 0.503 nan 8.190 nan 0.000 0.498 48 Y N 0.141 120.380 120.300 -0.102 0.000 2.519 48 Y HA 0.141 4.709 4.550 0.029 0.000 0.287 48 Y C 1.777 177.717 175.900 0.067 0.000 1.128 48 Y CA -0.293 57.855 58.100 0.080 0.000 1.282 48 Y CB -0.729 37.825 38.460 0.157 0.000 1.027 48 Y HN 0.442 nan 8.280 nan 0.000 0.551 49 Q N 0.134 120.008 119.800 0.122 0.000 2.503 49 Q HA -0.287 4.070 4.340 0.028 0.000 0.267 49 Q C 0.126 176.188 176.000 0.103 0.000 1.030 49 Q CA 1.009 56.864 55.803 0.087 0.000 1.041 49 Q CB -2.334 26.485 28.738 0.134 0.000 1.406 49 Q HN 0.885 nan 8.270 nan 0.000 0.524 50 N N -2.343 116.433 118.700 0.125 0.000 2.167 50 N HA 0.124 4.881 4.740 0.028 0.000 0.234 50 N C 0.563 176.133 175.510 0.100 0.000 1.312 50 N CA -0.373 52.743 53.050 0.109 0.000 0.861 50 N CB 0.497 39.054 38.487 0.117 0.000 1.217 50 N HN 0.114 nan 8.380 nan 0.000 0.504 51 E N 1.115 121.375 120.200 0.100 0.000 2.153 51 E HA -0.185 4.182 4.350 0.028 0.000 0.194 51 E C 1.178 177.816 176.600 0.063 0.000 0.988 51 E CA 0.901 57.353 56.400 0.086 0.000 0.811 51 E CB -0.047 29.707 29.700 0.090 0.000 0.746 51 E HN 0.350 nan 8.360 nan 0.000 0.466 52 N N 1.297 120.034 118.700 0.062 0.000 2.084 52 N HA -0.190 4.567 4.740 0.028 0.000 0.190 52 N C 1.460 176.990 175.510 0.033 0.000 1.030 52 N CA 1.459 54.535 53.050 0.044 0.000 0.849 52 N CB 0.062 38.577 38.487 0.046 0.000 1.012 52 N HN 0.070 nan 8.380 nan 0.000 0.423 53 E N -0.642 119.581 120.200 0.038 0.000 2.106 53 E HA -0.051 4.315 4.350 0.028 0.000 0.192 53 E C 2.046 178.660 176.600 0.024 0.000 0.984 53 E CA 0.657 57.074 56.400 0.028 0.000 0.806 53 E CB -0.171 29.546 29.700 0.029 0.000 0.750 53 E HN 0.108 nan 8.360 nan 0.000 0.458 54 V N 0.593 120.528 119.914 0.036 0.000 2.343 54 V HA -0.225 3.912 4.120 0.028 0.000 0.247 54 V C 2.248 178.352 176.094 0.017 0.000 1.051 54 V CA 2.062 64.380 62.300 0.031 0.000 1.036 54 V CB -1.037 30.818 31.823 0.054 0.000 0.654 54 V HN 0.462 nan 8.190 nan 0.000 0.451 55 G N -0.433 108.376 108.800 0.016 0.000 2.422 55 G HA2 -0.195 3.782 3.960 0.028 0.000 0.218 55 G HA3 -0.195 3.782 3.960 0.028 0.000 0.218 55 G C 1.667 176.564 174.900 -0.004 0.000 1.146 55 G CA 1.121 46.221 45.100 0.000 0.000 0.769 55 G HN 0.384 nan 8.290 nan 0.000 0.547 56 V N 1.495 121.411 119.914 0.002 0.000 2.332 56 V HA -0.184 3.953 4.120 0.028 0.000 0.248 56 V C 3.301 179.393 176.094 -0.004 0.000 1.055 56 V CA 2.136 64.435 62.300 -0.001 0.000 1.038 56 V CB -0.831 30.994 31.823 0.003 0.000 0.651 56 V HN 0.487 nan 8.190 nan 0.000 0.450 57 A N -0.180 122.638 122.820 -0.004 0.000 1.873 57 A HA -0.135 4.202 4.320 0.028 0.000 0.215 57 A C 2.170 179.748 177.584 -0.010 0.000 1.186 57 A CA 1.780 53.812 52.037 -0.008 0.000 0.616 57 A CB -0.515 18.479 19.000 -0.011 0.000 0.823 57 A HN 0.490 nan 8.150 nan 0.000 0.442 58 I N -0.676 119.888 120.570 -0.010 0.000 2.163 58 I HA -0.322 3.865 4.170 0.028 0.000 0.243 58 I C 2.793 178.899 176.117 -0.019 0.000 1.085 58 I CA 1.976 63.267 61.300 -0.014 0.000 1.347 58 I CB -0.324 37.664 38.000 -0.021 0.000 1.044 58 I HN 0.434 nan 8.210 nan 0.000 0.408 59 Q N 1.067 120.855 119.800 -0.020 0.000 2.084 59 Q HA -0.273 4.084 4.340 0.028 0.000 0.202 59 Q C 1.973 177.965 176.000 -0.014 0.000 0.978 59 Q CA 1.891 57.682 55.803 -0.020 0.000 0.844 59 Q CB -0.109 28.618 28.738 -0.018 0.000 0.898 59 Q HN 0.378 nan 8.270 nan 0.000 0.426 60 E N -0.133 120.061 120.200 -0.011 0.000 2.072 60 E HA -0.148 4.219 4.350 0.028 0.000 0.191 60 E C 1.410 178.005 176.600 -0.008 0.000 0.985 60 E CA 1.312 57.707 56.400 -0.008 0.000 0.801 60 E CB 0.030 29.726 29.700 -0.007 0.000 0.750 60 E HN 0.150 nan 8.360 nan 0.000 0.452 61 K N 0.014 120.409 120.400 -0.009 0.000 2.228 61 K HA 0.021 4.357 4.320 0.028 0.000 0.202 61 K C 2.214 178.811 176.600 -0.005 0.000 1.051 61 K CA 0.521 56.804 56.287 -0.006 0.000 0.960 61 K CB -0.232 32.265 32.500 -0.006 0.000 0.743 61 K HN 0.268 nan 8.250 nan 0.000 0.458 62 L N 0.545 121.763 121.223 -0.009 0.000 2.017 62 L HA -0.123 4.233 4.340 0.028 0.000 0.208 62 L C 2.826 179.692 176.870 -0.006 0.000 1.073 62 L CA 1.279 56.114 54.840 -0.009 0.000 0.745 62 L CB -0.416 41.633 42.059 -0.017 0.000 0.894 62 L HN 0.167 nan 8.230 nan 0.000 0.432 63 R N 0.657 121.153 120.500 -0.008 0.000 2.081 63 R HA -0.193 4.164 4.340 0.028 0.000 0.235 63 R C 1.943 178.241 176.300 -0.004 0.000 1.131 63 R CA 1.638 57.735 56.100 -0.006 0.000 0.960 63 R CB -0.138 30.158 30.300 -0.006 0.000 0.856 63 R HN 0.412 nan 8.270 nan 0.000 0.436 64 E N 0.391 120.589 120.200 -0.004 0.000 2.409 64 E HA -0.144 4.223 4.350 0.028 0.000 0.198 64 E C -0.075 176.525 176.600 -0.001 0.000 1.024 64 E CA 0.413 56.812 56.400 -0.003 0.000 0.861 64 E CB 0.164 29.862 29.700 -0.003 0.000 0.788 64 E HN 0.339 nan 8.360 nan 0.000 0.521 65 Q N -1.188 118.611 119.800 -0.001 0.000 2.487 65 Q HA -0.209 4.147 4.340 0.028 0.000 0.279 65 Q C 0.865 176.866 176.000 0.002 0.000 1.228 65 Q CA 0.169 55.972 55.803 0.001 0.000 0.873 65 Q CB -1.815 26.924 28.738 0.002 0.000 1.260 65 Q HN 0.190 nan 8.270 nan 0.000 0.471 66 V N -1.102 118.813 119.914 0.001 0.000 2.427 66 V HA -0.106 4.031 4.120 0.028 0.000 0.248 66 V C 1.067 177.164 176.094 0.004 0.000 1.051 66 V CA 1.801 64.101 62.300 0.000 0.000 1.048 66 V CB 0.118 31.940 31.823 -0.002 0.000 0.666 66 V HN 0.425 nan 8.190 nan 0.000 0.456 67 V N -3.234 116.683 119.914 0.006 0.000 3.049 67 V HA 0.584 4.720 4.120 0.028 0.000 0.309 67 V C -0.862 175.239 176.094 0.013 0.000 1.148 67 V CA -1.530 60.778 62.300 0.013 0.000 0.990 67 V CB 2.056 33.890 31.823 0.019 0.000 1.039 67 V HN 0.096 nan 8.190 nan 0.000 0.430 68 K N 0.823 121.234 120.400 0.019 0.000 2.144 68 K HA 0.479 4.816 4.320 0.028 0.000 0.270 68 K C 0.883 177.498 176.600 0.025 0.000 1.005 68 K CA -0.694 55.605 56.287 0.021 0.000 0.932 68 K CB 1.468 33.984 32.500 0.026 0.000 1.021 68 K HN 0.769 nan 8.250 nan 0.000 0.462 69 R N 2.332 122.844 120.500 0.021 0.000 2.117 69 R HA -0.189 4.168 4.340 0.028 0.000 0.243 69 R C 1.469 177.805 176.300 0.060 0.000 1.143 69 R CA 2.054 58.162 56.100 0.014 0.000 0.968 69 R CB -0.142 30.160 30.300 0.004 0.000 0.863 69 R HN 0.753 nan 8.270 nan 0.000 0.444 70 E N 0.408 120.659 120.200 0.084 0.000 2.204 70 E HA -0.214 4.153 4.350 0.028 0.000 0.195 70 E C 1.075 177.731 176.600 0.093 0.000 0.990 70 E CA 1.460 57.920 56.400 0.101 0.000 0.821 70 E CB -0.249 29.493 29.700 0.069 0.000 0.750 70 E HN 0.616 nan 8.360 nan 0.000 0.477 71 E N 0.579 120.824 120.200 0.075 0.000 2.435 71 E HA 0.140 4.506 4.350 0.028 0.000 0.195 71 E C 0.505 177.169 176.600 0.108 0.000 1.029 71 E CA -0.040 56.409 56.400 0.082 0.000 0.865 71 E CB 0.220 29.955 29.700 0.058 0.000 0.833 71 E HN 0.200 nan 8.360 nan 0.000 0.510 72 L N 0.642 121.922 121.223 0.095 0.000 2.360 72 L HA 0.356 4.713 4.340 0.028 0.000 0.271 72 L C -0.589 176.365 176.870 0.141 0.000 1.057 72 L CA -0.760 54.148 54.840 0.113 0.000 0.803 72 L CB 0.894 42.980 42.059 0.046 0.000 1.207 72 L HN -0.030 nan 8.230 nan 0.000 0.445 73 F N 4.052 124.038 119.950 0.060 0.000 2.532 73 F HA 0.473 5.017 4.527 0.027 0.000 0.365 73 F C -0.621 175.200 175.800 0.034 0.000 1.112 73 F CA -0.636 57.375 58.000 0.019 0.000 1.082 73 F CB 0.648 39.621 39.000 -0.044 0.000 1.319 73 F HN 0.079 nan 8.300 nan 0.000 0.457 74 I N 6.730 127.221 120.570 -0.132 0.000 2.354 74 I HA 0.411 4.597 4.170 0.028 0.000 0.292 74 I C -0.470 175.626 176.117 -0.035 0.000 0.989 74 I CA -0.910 60.387 61.300 -0.006 0.000 1.188 74 I CB 1.273 39.230 38.000 -0.071 0.000 1.342 74 I HN 0.116 nan 8.210 nan 0.000 0.457 75 V N 5.141 125.131 119.914 0.126 0.000 2.513 75 V HA 0.675 4.812 4.120 0.028 0.000 0.299 75 V C 0.151 176.315 176.094 0.116 0.000 1.035 75 V CA -0.334 62.048 62.300 0.138 0.000 0.889 75 V CB 1.926 33.902 31.823 0.254 0.000 0.988 75 V HN 0.907 nan 8.190 nan 0.000 0.440 76 S N 3.444 119.218 115.700 0.124 0.000 2.720 76 S HA 0.779 5.265 4.470 0.028 0.000 0.287 76 S C -1.628 172.995 174.600 0.039 0.000 1.168 76 S CA -0.833 57.433 58.200 0.109 0.000 0.832 76 S CB 2.068 65.363 63.200 0.158 0.000 1.166 76 S HN 0.729 nan 8.310 nan 0.000 0.493 77 K N 1.184 121.520 120.400 -0.106 0.000 2.501 77 K HA 0.440 4.776 4.320 0.028 0.000 0.252 77 K C -1.690 174.745 176.600 -0.274 0.000 0.934 77 K CA -0.811 55.243 56.287 -0.388 0.000 0.797 77 K CB 1.929 34.114 32.500 -0.525 0.000 1.270 77 K HN 0.432 nan 8.250 nan 0.000 0.431 78 L N 3.540 124.460 121.223 -0.504 0.000 2.369 78 L HA 0.182 4.538 4.340 0.028 0.000 0.279 78 L C -0.245 176.749 176.870 0.206 0.000 1.108 78 L CA 0.051 54.815 54.840 -0.127 0.000 0.852 78 L CB 0.125 42.039 42.059 -0.242 0.000 1.169 78 L HN 0.646 nan 8.230 nan 0.000 0.452 79 W N 5.898 127.293 121.300 0.158 0.000 2.161 79 W HA 0.078 4.761 4.660 0.039 0.000 0.344 79 W C 0.959 177.551 176.519 0.121 0.000 1.262 79 W CA -0.902 56.526 57.345 0.138 0.000 1.270 79 W CB 1.255 30.762 29.460 0.078 0.000 1.126 79 W HN 0.678 nan 8.180 nan 0.000 0.598 80 C N 1.518 119.847 119.300 -1.618 0.000 2.403 80 C HA -0.238 4.239 4.460 0.028 0.000 0.279 80 C C 2.443 176.844 174.990 -0.981 0.000 1.269 80 C CA 1.999 60.012 59.018 -1.675 0.000 1.774 80 C CB -1.889 24.098 27.740 -2.923 0.000 1.993 80 C HN 0.737 nan 8.230 nan 0.000 0.496 81 T N -3.584 110.636 114.554 -0.557 0.000 3.194 81 T HA 0.055 4.422 4.350 0.028 0.000 0.251 81 T C 0.437 174.902 174.700 -0.391 0.000 1.132 81 T CA 0.565 62.474 62.100 -0.319 0.000 1.028 81 T CB -0.537 68.227 68.868 -0.174 0.000 0.976 81 T HN 0.639 nan 8.240 nan 0.000 0.535 82 Y N -0.596 119.738 120.300 0.056 0.000 2.719 82 Y HA 0.412 4.978 4.550 0.027 0.000 0.251 82 Y C 1.655 177.660 175.900 0.176 0.000 1.159 82 Y CA -1.303 56.873 58.100 0.126 0.000 1.166 82 Y CB -0.297 38.247 38.460 0.140 0.000 1.219 82 Y HN 0.401 nan 8.280 nan 0.000 0.551 83 H N -0.255 118.840 119.070 0.042 0.000 2.524 83 H HA -0.021 4.543 4.556 0.014 0.000 0.282 83 H C 0.237 175.597 175.328 0.054 0.000 1.016 83 H CA 0.225 56.291 56.048 0.030 0.000 1.270 83 H CB 0.484 30.232 29.762 -0.023 0.000 1.394 83 H HN 0.302 nan 8.280 nan 0.000 0.568 84 E N 1.567 121.872 120.200 0.175 0.000 2.414 84 E HA -0.067 4.300 4.350 0.028 0.000 0.263 84 E C 1.436 178.094 176.600 0.096 0.000 1.000 84 E CA -0.081 56.388 56.400 0.115 0.000 0.914 84 E CB 0.803 30.558 29.700 0.092 0.000 0.948 84 E HN 0.134 nan 8.360 nan 0.000 0.444 85 K N 2.884 123.326 120.400 0.069 0.000 2.077 85 K HA -0.214 4.122 4.320 0.028 0.000 0.213 85 K C 1.437 178.067 176.600 0.050 0.000 1.051 85 K CA 1.976 58.293 56.287 0.050 0.000 0.929 85 K CB -0.472 32.051 32.500 0.038 0.000 0.715 85 K HN 0.673 nan 8.250 nan 0.000 0.451 86 G N 0.412 109.246 108.800 0.056 0.000 2.848 86 G HA2 0.029 4.006 3.960 0.028 0.000 0.208 86 G HA3 0.029 4.006 3.960 0.028 0.000 0.208 86 G C 1.359 176.302 174.900 0.072 0.000 1.152 86 G CA 0.012 45.144 45.100 0.053 0.000 0.789 86 G HN 0.298 nan 8.290 nan 0.000 0.531 87 L N -0.325 120.960 121.223 0.103 0.000 2.701 87 L HA 0.168 4.525 4.340 0.028 0.000 0.238 87 L C 2.392 179.345 176.870 0.138 0.000 1.106 87 L CA -0.100 54.833 54.840 0.156 0.000 0.898 87 L CB 0.432 42.641 42.059 0.249 0.000 1.188 87 L HN -0.004 nan 8.230 nan 0.000 0.508 88 V N 0.610 120.586 119.914 0.102 0.000 2.307 88 V HA -0.291 3.845 4.120 0.028 0.000 0.245 88 V C 2.545 178.654 176.094 0.024 0.000 1.045 88 V CA 1.950 64.299 62.300 0.082 0.000 1.024 88 V CB -0.387 31.472 31.823 0.060 0.000 0.651 88 V HN 0.410 nan 8.190 nan 0.000 0.449 89 K N 0.207 120.605 120.400 -0.003 0.000 2.057 89 K HA -0.147 4.189 4.320 0.028 0.000 0.207 89 K C 2.165 178.723 176.600 -0.069 0.000 1.049 89 K CA 1.635 57.894 56.287 -0.047 0.000 0.931 89 K CB -0.607 31.870 32.500 -0.038 0.000 0.714 89 K HN 0.493 nan 8.250 nan 0.000 0.440 90 G N 0.319 109.095 108.800 -0.040 0.000 2.422 90 G HA2 -0.253 3.724 3.960 0.028 0.000 0.218 90 G HA3 -0.253 3.724 3.960 0.028 0.000 0.218 90 G C 1.544 176.365 174.900 -0.132 0.000 1.146 90 G CA 0.907 45.973 45.100 -0.056 0.000 0.769 90 G HN 0.438 nan 8.290 nan 0.000 0.547 91 A N -0.003 122.712 122.820 -0.175 0.000 1.877 91 A HA -0.138 4.199 4.320 0.028 0.000 0.216 91 A C 2.609 180.034 177.584 -0.265 0.000 1.186 91 A CA 1.873 53.684 52.037 -0.376 0.000 0.620 91 A CB -1.286 17.425 19.000 -0.482 0.000 0.822 91 A HN 0.519 nan 8.150 nan 0.000 0.443 92 C N -0.495 118.678 119.300 -0.211 0.000 2.432 92 C HA -0.146 4.331 4.460 0.028 0.000 0.277 92 C C 2.808 177.611 174.990 -0.311 0.000 1.249 92 C CA 1.636 60.399 59.018 -0.426 0.000 1.725 92 C CB -1.483 25.929 27.740 -0.547 0.000 2.028 92 C HN 0.678 nan 8.230 nan 0.000 0.477 93 Q N 0.113 119.787 119.800 -0.211 0.000 2.170 93 Q HA -0.208 4.149 4.340 0.028 0.000 0.203 93 Q C 2.179 178.103 176.000 -0.127 0.000 0.976 93 Q CA 1.689 57.401 55.803 -0.152 0.000 0.858 93 Q CB -0.209 28.465 28.738 -0.106 0.000 0.907 93 Q HN 0.598 nan 8.270 nan 0.000 0.433 94 K N 0.629 120.945 120.400 -0.140 0.000 2.026 94 K HA -0.098 4.238 4.320 0.028 0.000 0.208 94 K C 1.963 178.514 176.600 -0.082 0.000 1.048 94 K CA 1.846 58.068 56.287 -0.109 0.000 0.929 94 K CB -0.613 31.791 32.500 -0.161 0.000 0.713 94 K HN -0.011 nan 8.250 nan 0.000 0.439 95 T N 1.419 115.902 114.554 -0.118 0.000 2.684 95 T HA -0.109 4.257 4.350 0.028 0.000 0.267 95 T C 1.698 176.354 174.700 -0.075 0.000 1.036 95 T CA 1.682 63.747 62.100 -0.058 0.000 1.148 95 T CB -0.256 68.577 68.868 -0.058 0.000 0.863 95 T HN 0.142 nan 8.240 nan 0.000 0.436 96 L N 0.637 121.783 121.223 -0.129 0.000 2.012 96 L HA -0.131 4.225 4.340 0.028 0.000 0.210 96 L C 2.866 179.688 176.870 -0.081 0.000 1.073 96 L CA 1.377 56.143 54.840 -0.123 0.000 0.748 96 L CB -0.607 41.366 42.059 -0.142 0.000 0.891 96 L HN 0.290 nan 8.230 nan 0.000 0.431 97 S N -0.386 115.276 115.700 -0.063 0.000 2.368 97 S HA -0.204 4.283 4.470 0.028 0.000 0.225 97 S C 1.637 176.225 174.600 -0.019 0.000 1.030 97 S CA 1.677 59.854 58.200 -0.038 0.000 0.999 97 S CB -0.213 62.971 63.200 -0.027 0.000 0.844 97 S HN 0.391 nan 8.310 nan 0.000 0.459 98 D N 1.220 121.617 120.400 -0.005 0.000 2.144 98 D HA -0.002 4.655 4.640 0.028 0.000 0.200 98 D C 1.732 178.036 176.300 0.005 0.000 0.978 98 D CA 0.901 54.911 54.000 0.018 0.000 0.833 98 D CB -0.345 40.488 40.800 0.055 0.000 0.961 98 D HN 0.409 nan 8.370 nan 0.000 0.470 99 L N -0.312 120.903 121.223 -0.014 0.000 2.552 99 L HA 0.008 4.365 4.340 0.028 0.000 0.227 99 L C 0.299 177.142 176.870 -0.045 0.000 1.146 99 L CA 0.069 54.894 54.840 -0.025 0.000 0.858 99 L CB -0.039 41.996 42.059 -0.040 0.000 0.969 99 L HN -0.095 nan 8.230 nan 0.000 0.451 100 K N 0.174 120.546 120.400 -0.046 0.000 3.192 100 K HA -0.134 4.203 4.320 0.028 0.000 0.278 100 K C -0.745 175.808 176.600 -0.079 0.000 1.164 100 K CA 0.733 56.990 56.287 -0.049 0.000 0.816 100 K CB -1.910 30.567 32.500 -0.037 0.000 1.256 100 K HN 0.221 nan 8.250 nan 0.000 0.497 101 L N -0.078 121.081 121.223 -0.107 0.000 2.330 101 L HA 0.411 4.767 4.340 0.028 0.000 0.271 101 L C 1.491 178.281 176.870 -0.134 0.000 1.013 101 L CA -0.603 54.138 54.840 -0.166 0.000 0.816 101 L CB 1.387 43.301 42.059 -0.240 0.000 1.287 101 L HN 0.157 nan 8.230 nan 0.000 0.435 102 D N 0.011 120.333 120.400 -0.130 0.000 2.366 102 D HA -0.029 4.628 4.640 0.028 0.000 0.205 102 D C -0.206 176.110 176.300 0.027 0.000 1.022 102 D CA 0.525 54.504 54.000 -0.035 0.000 0.868 102 D CB 0.375 41.191 40.800 0.026 0.000 0.953 102 D HN 0.439 nan 8.370 nan 0.000 0.514 103 Y N -1.530 118.702 120.300 -0.113 0.000 2.597 103 Y HA 0.600 5.166 4.550 0.027 0.000 0.340 103 Y C -1.413 174.391 175.900 -0.160 0.000 1.097 103 Y CA -1.526 56.488 58.100 -0.143 0.000 1.037 103 Y CB 0.921 39.298 38.460 -0.138 0.000 1.305 103 Y HN -0.273 nan 8.280 nan 0.000 0.463 104 L N 2.518 123.699 121.223 -0.069 0.000 2.360 104 L HA 0.347 4.704 4.340 0.028 0.000 0.271 104 L C 0.446 177.293 176.870 -0.039 0.000 1.057 104 L CA -0.567 54.189 54.840 -0.141 0.000 0.803 104 L CB 1.229 43.207 42.059 -0.136 0.000 1.207 104 L HN 0.835 nan 8.230 nan 0.000 0.445 105 D N 1.156 121.405 120.400 -0.251 0.000 2.194 105 D HA 0.035 4.691 4.640 0.028 0.000 0.204 105 D C -0.094 175.964 176.300 -0.404 0.000 0.964 105 D CA 1.294 54.999 54.000 -0.493 0.000 0.846 105 D CB 0.681 40.681 40.800 -1.334 0.000 0.962 105 D HN 0.075 nan 8.370 nan 0.000 0.490 106 L N -0.022 121.066 121.223 -0.224 0.000 2.526 106 L HA 0.320 4.677 4.340 0.028 0.000 0.263 106 L C -2.060 174.870 176.870 0.101 0.000 0.943 106 L CA -0.860 53.980 54.840 0.001 0.000 0.859 106 L CB 2.157 44.308 42.059 0.154 0.000 1.313 106 L HN -0.237 nan 8.230 nan 0.000 0.406 107 Y N 5.028 125.287 120.300 -0.068 0.000 2.361 107 Y HA 0.754 5.319 4.550 0.026 0.000 0.337 107 Y C -1.483 174.383 175.900 -0.058 0.000 0.965 107 Y CA -1.034 57.021 58.100 -0.075 0.000 1.091 107 Y CB 1.587 39.986 38.460 -0.102 0.000 1.182 107 Y HN 0.577 nan 8.280 nan 0.000 0.450 108 L N 6.532 127.553 121.223 -0.337 0.000 2.334 108 L HA 0.533 4.889 4.340 0.028 0.000 0.273 108 L C -0.421 176.228 176.870 -0.369 0.000 1.013 108 L CA -1.092 53.588 54.840 -0.267 0.000 0.816 108 L CB 2.030 43.969 42.059 -0.200 0.000 1.278 108 L HN 0.530 nan 8.230 nan 0.000 0.431 109 I N 1.779 122.229 120.570 -0.201 0.000 2.505 109 I HA -0.057 4.129 4.170 0.028 0.000 0.287 109 I C 1.301 177.424 176.117 0.009 0.000 1.104 109 I CA 0.198 61.434 61.300 -0.108 0.000 1.387 109 I CB 0.445 38.447 38.000 0.004 0.000 1.404 109 I HN 0.724 nan 8.210 nan 0.000 0.528 110 H N 5.951 124.987 119.070 -0.057 0.000 2.357 110 H HA -0.053 4.519 4.556 0.027 0.000 0.301 110 H C -0.330 174.863 175.328 -0.226 0.000 1.082 110 H CA 1.087 57.091 56.048 -0.075 0.000 1.342 110 H CB 0.444 30.281 29.762 0.126 0.000 1.389 110 H HN 0.542 nan 8.280 nan 0.000 0.511 111 W N -1.368 119.983 121.300 0.085 0.000 3.107 111 W HA 0.258 4.931 4.660 0.022 0.000 0.331 111 W C -1.848 174.659 176.519 -0.021 0.000 1.204 111 W CA -2.074 55.246 57.345 -0.042 0.000 1.184 111 W CB 1.308 30.548 29.460 -0.366 0.000 1.421 111 W HN -0.149 nan 8.180 nan 0.000 0.544 112 P HA -0.053 nan 4.420 nan 0.000 0.226 112 P C 0.554 177.749 177.300 -0.174 0.000 1.153 112 P CA 1.031 63.919 63.100 -0.354 0.000 0.777 112 P CB -0.024 31.106 31.700 -0.950 0.000 0.794 113 T N -1.739 112.616 114.554 -0.331 0.000 2.749 113 T HA 0.556 4.923 4.350 0.028 0.000 0.295 113 T C 0.662 174.827 174.700 -0.890 0.000 0.936 113 T CA -0.726 60.957 62.100 -0.696 0.000 1.060 113 T CB 1.216 69.482 68.868 -1.004 0.000 0.904 113 T HN 0.004 nan 8.240 nan 0.000 0.500 114 G N 2.662 111.128 108.800 -0.557 0.000 2.395 114 G HA2 0.567 4.544 3.960 0.028 0.000 0.283 114 G HA3 0.567 4.544 3.960 0.028 0.000 0.283 114 G C -1.002 173.835 174.900 -0.106 0.000 1.178 114 G CA -0.612 44.066 45.100 -0.703 0.000 0.837 114 G HN 0.589 nan 8.290 nan 0.000 0.518 115 F N -0.084 119.650 119.950 -0.360 0.000 2.556 115 F HA 0.485 5.024 4.527 0.020 0.000 0.327 115 F C 0.657 176.370 175.800 -0.144 0.000 1.059 115 F CA -2.128 55.752 58.000 -0.201 0.000 0.953 115 F CB 1.892 40.732 39.000 -0.267 0.000 1.227 115 F HN 0.384 nan 8.300 nan 0.000 0.478 116 K N 3.239 123.708 120.400 0.116 0.000 2.504 116 K HA 0.060 4.397 4.320 0.028 0.000 0.278 116 K C -2.528 174.087 176.600 0.025 0.000 1.025 116 K CA -0.887 55.426 56.287 0.043 0.000 1.093 116 K CB 0.183 32.695 32.500 0.020 0.000 0.873 116 K HN 0.188 nan 8.250 nan 0.000 0.483 117 P HA 0.220 nan 4.420 nan 0.000 0.272 117 P C -0.309 176.981 177.300 -0.016 0.000 1.223 117 P CA -0.210 62.862 63.100 -0.047 0.000 0.784 117 P CB 1.242 32.922 31.700 -0.034 0.000 0.923 118 G N 0.643 109.428 108.800 -0.025 0.000 2.352 118 G HA2 -0.022 3.955 3.960 0.028 0.000 0.283 118 G HA3 -0.022 3.955 3.960 0.028 0.000 0.283 118 G C 0.125 175.042 174.900 0.030 0.000 1.308 118 G CA -0.622 44.485 45.100 0.012 0.000 0.892 118 G HN 0.280 nan 8.290 nan 0.000 0.504 119 K N 0.177 120.593 120.400 0.026 0.000 2.097 119 K HA 0.013 4.350 4.320 0.028 0.000 0.205 119 K C 0.604 177.165 176.600 -0.064 0.000 1.050 119 K CA 0.882 57.169 56.287 0.001 0.000 0.938 119 K CB 0.008 32.498 32.500 -0.017 0.000 0.718 119 K HN 0.518 nan 8.250 nan 0.000 0.442 120 E N 0.692 120.887 120.200 -0.007 0.000 2.290 120 E HA 0.009 4.376 4.350 0.028 0.000 0.277 120 E C 0.222 176.946 176.600 0.208 0.000 1.035 120 E CA -0.395 56.020 56.400 0.024 0.000 0.873 120 E CB 0.430 30.170 29.700 0.068 0.000 1.029 120 E HN 0.014 nan 8.360 nan 0.000 0.419 121 F N 1.184 121.273 119.950 0.232 0.000 2.293 121 F HA 0.062 4.604 4.527 0.025 0.000 0.297 121 F C 0.748 176.755 175.800 0.345 0.000 1.089 121 F CA 0.423 58.610 58.000 0.313 0.000 1.377 121 F CB 0.090 39.126 39.000 0.061 0.000 1.051 121 F HN 0.361 nan 8.300 nan 0.000 0.511 122 F N 1.709 121.915 119.950 0.427 0.000 2.550 122 F HA 0.338 4.885 4.527 0.033 0.000 0.348 122 F C -2.317 173.495 175.800 0.019 0.000 1.219 122 F CA -2.504 55.612 58.000 0.194 0.000 1.203 122 F CB 0.342 39.423 39.000 0.135 0.000 1.436 122 F HN -0.276 nan 8.300 nan 0.000 0.541 123 P HA 0.188 nan 4.420 nan 0.000 0.271 123 P C -0.667 176.608 177.300 -0.041 0.000 1.220 123 P CA 0.209 63.326 63.100 0.029 0.000 0.768 123 P CB 1.546 33.254 31.700 0.014 0.000 0.848 124 L N 2.675 123.888 121.223 -0.016 0.000 2.354 124 L HA 0.387 4.744 4.340 0.028 0.000 0.269 124 L C 0.830 177.678 176.870 -0.037 0.000 1.005 124 L CA -1.082 53.734 54.840 -0.040 0.000 0.819 124 L CB 1.770 43.814 42.059 -0.024 0.000 1.311 124 L HN 0.366 nan 8.230 nan 0.000 0.423 125 D N -0.286 120.086 120.400 -0.047 0.000 2.433 125 D HA 0.037 4.694 4.640 0.028 0.000 0.255 125 D C 0.482 176.763 176.300 -0.031 0.000 1.226 125 D CA -0.363 53.614 54.000 -0.038 0.000 1.015 125 D CB 0.654 41.429 40.800 -0.043 0.000 1.091 125 D HN 0.523 nan 8.370 nan 0.000 0.527 126 E N -1.165 119.019 120.200 -0.026 0.000 2.418 126 E HA -0.020 4.347 4.350 0.028 0.000 0.197 126 E C 0.772 177.358 176.600 -0.024 0.000 1.026 126 E CA 0.495 56.882 56.400 -0.022 0.000 0.862 126 E CB 0.042 29.732 29.700 -0.018 0.000 0.799 126 E HN 0.288 nan 8.360 nan 0.000 0.518 127 S N -0.522 115.160 115.700 -0.030 0.000 2.597 127 S HA 0.206 4.692 4.470 0.028 0.000 0.224 127 S C 1.132 175.709 174.600 -0.038 0.000 0.955 127 S CA 0.345 58.526 58.200 -0.031 0.000 0.933 127 S CB 0.958 64.139 63.200 -0.032 0.000 0.788 127 S HN 0.464 nan 8.310 nan 0.000 0.488 128 G N 2.485 111.260 108.800 -0.042 0.000 2.143 128 G HA2 -0.225 3.752 3.960 0.028 0.000 0.249 128 G HA3 -0.225 3.752 3.960 0.028 0.000 0.249 128 G C -0.270 174.591 174.900 -0.066 0.000 0.981 128 G CA -0.497 44.573 45.100 -0.050 0.000 0.665 128 G HN 0.490 nan 8.290 nan 0.000 0.528 129 N N 0.088 118.747 118.700 -0.069 0.000 2.529 129 N HA 0.355 5.112 4.740 0.028 0.000 0.278 129 N C 0.491 175.935 175.510 -0.111 0.000 1.146 129 N CA -0.200 52.799 53.050 -0.085 0.000 0.980 129 N CB 2.238 40.678 38.487 -0.077 0.000 1.124 129 N HN 0.142 nan 8.380 nan 0.000 0.458 130 V N 2.254 122.074 119.914 -0.156 0.000 2.763 130 V HA -0.032 4.105 4.120 0.028 0.000 0.306 130 V C 0.012 175.982 176.094 -0.207 0.000 1.059 130 V CA -0.130 62.007 62.300 -0.270 0.000 1.138 130 V CB 0.887 32.380 31.823 -0.551 0.000 0.940 130 V HN 0.314 nan 8.190 nan 0.000 0.489 131 V N 9.639 129.432 119.914 -0.202 0.000 2.389 131 V HA 0.267 4.404 4.120 0.028 0.000 0.264 131 V C -2.007 174.041 176.094 -0.077 0.000 1.049 131 V CA -1.353 60.878 62.300 -0.115 0.000 0.932 131 V CB 0.874 32.654 31.823 -0.072 0.000 1.011 131 V HN 0.848 nan 8.190 nan 0.000 0.475 132 P HA 0.194 nan 4.420 nan 0.000 0.272 132 P C -0.284 177.034 177.300 0.029 0.000 1.240 132 P CA -0.132 62.969 63.100 0.003 0.000 0.791 132 P CB 0.542 32.070 31.700 -0.286 0.000 0.978 133 S N -0.496 115.256 115.700 0.086 0.000 2.608 133 S HA 0.322 4.809 4.470 0.028 0.000 0.291 133 S C 0.482 175.099 174.600 0.029 0.000 1.146 133 S CA -0.508 57.719 58.200 0.044 0.000 1.043 133 S CB 0.821 64.047 63.200 0.044 0.000 1.037 133 S HN 0.449 nan 8.310 nan 0.000 0.520 134 D N 0.228 120.639 120.400 0.018 0.000 2.363 134 D HA 0.015 4.671 4.640 0.028 0.000 0.226 134 D C 0.917 177.242 176.300 0.041 0.000 1.020 134 D CA 0.197 54.204 54.000 0.013 0.000 0.892 134 D CB -1.089 39.714 40.800 0.004 0.000 0.900 134 D HN 0.663 nan 8.370 nan 0.000 0.531 135 T N -0.421 114.174 114.554 0.069 0.000 2.926 135 T HA 0.164 4.531 4.350 0.028 0.000 0.307 135 T C 0.425 175.191 174.700 0.111 0.000 1.059 135 T CA -0.881 61.276 62.100 0.095 0.000 1.122 135 T CB 0.885 69.835 68.868 0.135 0.000 0.972 135 T HN 0.329 nan 8.240 nan 0.000 0.545 136 N N 2.268 121.026 118.700 0.096 0.000 2.432 136 N HA 0.259 5.016 4.740 0.028 0.000 0.292 136 N C 1.334 176.905 175.510 0.102 0.000 1.193 136 N CA -0.983 52.121 53.050 0.089 0.000 0.878 136 N CB 1.602 40.123 38.487 0.057 0.000 1.252 136 N HN 0.668 nan 8.380 nan 0.000 0.520 137 I N -1.192 119.428 120.570 0.084 0.000 2.151 137 I HA -0.269 3.918 4.170 0.028 0.000 0.243 137 I C 2.093 178.310 176.117 0.167 0.000 1.080 137 I CA 1.312 62.681 61.300 0.116 0.000 1.339 137 I CB -0.484 37.553 38.000 0.060 0.000 1.039 137 I HN 0.402 nan 8.210 nan 0.000 0.409 138 L N 0.459 121.760 121.223 0.130 0.000 2.046 138 L HA -0.155 4.202 4.340 0.028 0.000 0.208 138 L C 2.268 179.239 176.870 0.169 0.000 1.077 138 L CA 1.380 56.313 54.840 0.154 0.000 0.747 138 L CB -0.914 41.200 42.059 0.091 0.000 0.896 138 L HN 0.281 nan 8.230 nan 0.000 0.432 139 D N -0.492 119.978 120.400 0.117 0.000 2.144 139 D HA -0.120 4.536 4.640 0.028 0.000 0.200 139 D C 2.212 178.564 176.300 0.086 0.000 0.978 139 D CA 1.423 55.478 54.000 0.091 0.000 0.833 139 D CB -0.141 40.700 40.800 0.069 0.000 0.961 139 D HN 0.221 nan 8.370 nan 0.000 0.470 140 T N 0.243 114.850 114.554 0.088 0.000 2.746 140 T HA -0.178 4.188 4.350 0.028 0.000 0.267 140 T C 1.677 176.419 174.700 0.070 0.000 1.039 140 T CA 0.788 62.905 62.100 0.029 0.000 1.142 140 T CB -0.346 68.466 68.868 -0.094 0.000 0.866 140 T HN 0.373 nan 8.240 nan 0.000 0.444 141 W N 1.858 123.147 121.300 -0.018 0.000 2.338 141 W HA -0.157 4.513 4.660 0.017 0.000 0.304 141 W C 2.566 179.093 176.519 0.014 0.000 1.212 141 W CA 1.193 58.535 57.345 -0.004 0.000 1.264 141 W CB -0.373 29.096 29.460 0.016 0.000 1.142 141 W HN 0.307 nan 8.180 nan 0.000 0.512 142 A N 0.763 123.618 122.820 0.058 0.000 1.933 142 A HA -0.104 4.233 4.320 0.028 0.000 0.218 142 A C 2.094 179.615 177.584 -0.105 0.000 1.175 142 A CA 2.436 54.450 52.037 -0.038 0.000 0.628 142 A CB -1.228 17.792 19.000 0.033 0.000 0.814 142 A HN 0.308 nan 8.150 nan 0.000 0.444 143 A N -0.926 121.847 122.820 -0.078 0.000 1.969 143 A HA -0.069 4.267 4.320 0.028 0.000 0.218 143 A C 2.139 179.642 177.584 -0.135 0.000 1.169 143 A CA 1.730 53.722 52.037 -0.075 0.000 0.635 143 A CB -0.431 18.552 19.000 -0.028 0.000 0.810 143 A HN 0.445 nan 8.150 nan 0.000 0.445 144 M N -0.425 119.022 119.600 -0.255 0.000 2.175 144 M HA -0.112 4.385 4.480 0.028 0.000 0.264 144 M C 1.819 177.892 176.300 -0.379 0.000 1.063 144 M CA 1.354 56.445 55.300 -0.350 0.000 1.119 144 M CB -1.385 30.849 32.600 -0.610 0.000 1.377 144 M HN 0.525 nan 8.290 nan 0.000 0.415 145 E N 0.329 120.267 120.200 -0.436 0.000 2.153 145 E HA -0.188 4.179 4.350 0.028 0.000 0.194 145 E C 1.890 178.460 176.600 -0.051 0.000 0.988 145 E CA 0.995 57.289 56.400 -0.178 0.000 0.811 145 E CB -0.086 29.560 29.700 -0.090 0.000 0.746 145 E HN 0.584 nan 8.360 nan 0.000 0.466 146 E N 0.631 120.782 120.200 -0.081 0.000 2.153 146 E HA -0.173 4.193 4.350 0.028 0.000 0.194 146 E C 2.189 178.752 176.600 -0.063 0.000 0.988 146 E CA 0.643 57.016 56.400 -0.045 0.000 0.811 146 E CB -0.083 29.591 29.700 -0.043 0.000 0.746 146 E HN 0.293 nan 8.360 nan 0.000 0.466 147 L N 0.584 121.749 121.223 -0.096 0.000 2.042 147 L HA -0.198 4.158 4.340 0.028 0.000 0.210 147 L C 2.506 179.299 176.870 -0.129 0.000 1.076 147 L CA 0.810 55.582 54.840 -0.113 0.000 0.749 147 L CB -0.565 41.421 42.059 -0.122 0.000 0.893 147 L HN 0.051 nan 8.230 nan 0.000 0.432 148 V N -0.349 119.470 119.914 -0.159 0.000 2.295 148 V HA -0.289 3.848 4.120 0.028 0.000 0.246 148 V C 1.775 177.786 176.094 -0.138 0.000 1.049 148 V CA 1.914 64.083 62.300 -0.220 0.000 1.024 148 V CB -0.496 31.061 31.823 -0.443 0.000 0.648 148 V HN 0.433 nan 8.190 nan 0.000 0.447 149 D N -0.359 120.011 120.400 -0.049 0.000 2.363 149 D HA -0.047 4.610 4.640 0.028 0.000 0.226 149 D C 1.714 177.995 176.300 -0.031 0.000 1.020 149 D CA 0.531 54.529 54.000 -0.003 0.000 0.892 149 D CB 0.050 40.883 40.800 0.056 0.000 0.900 149 D HN 0.611 nan 8.370 nan 0.000 0.531 150 E N -0.726 119.441 120.200 -0.055 0.000 2.498 150 E HA 0.250 4.616 4.350 0.028 0.000 0.203 150 E C 1.149 177.706 176.600 -0.071 0.000 1.013 150 E CA 0.078 56.444 56.400 -0.057 0.000 0.927 150 E CB 0.858 30.523 29.700 -0.058 0.000 1.012 150 E HN 0.131 nan 8.360 nan 0.000 0.482 151 G N 1.560 110.305 108.800 -0.091 0.000 2.148 151 G HA2 -0.313 3.663 3.960 0.028 0.000 0.254 151 G HA3 -0.313 3.663 3.960 0.028 0.000 0.254 151 G C 0.846 175.689 174.900 -0.094 0.000 0.981 151 G CA 0.392 45.428 45.100 -0.107 0.000 0.670 151 G HN 0.297 nan 8.290 nan 0.000 0.528 152 L N -0.452 120.714 121.223 -0.096 0.000 2.341 152 L HA 0.330 4.687 4.340 0.028 0.000 0.214 152 L C 1.325 178.145 176.870 -0.084 0.000 1.115 152 L CA 1.161 55.947 54.840 -0.089 0.000 0.820 152 L CB 0.137 42.115 42.059 -0.135 0.000 0.944 152 L HN 0.528 nan 8.230 nan 0.000 0.452 153 V N -5.334 114.513 119.914 -0.111 0.000 2.888 153 V HA 0.405 4.542 4.120 0.028 0.000 0.309 153 V C 0.286 176.300 176.094 -0.133 0.000 1.114 153 V CA -0.928 61.312 62.300 -0.099 0.000 0.940 153 V CB 2.191 33.945 31.823 -0.114 0.000 1.021 153 V HN -0.103 nan 8.190 nan 0.000 0.426 154 K N 2.081 122.410 120.400 -0.118 0.000 2.262 154 K HA 0.549 4.886 4.320 0.028 0.000 0.200 154 K C 0.590 177.097 176.600 -0.154 0.000 1.049 154 K CA 1.374 57.561 56.287 -0.167 0.000 0.979 154 K CB 0.757 33.158 32.500 -0.164 0.000 0.773 154 K HN 1.148 nan 8.250 nan 0.000 0.474 155 A N 1.285 124.040 122.820 -0.110 0.000 2.549 155 A HA 0.666 5.002 4.320 0.028 0.000 0.297 155 A C -0.802 176.760 177.584 -0.036 0.000 1.061 155 A CA -0.899 51.100 52.037 -0.063 0.000 0.690 155 A CB 1.206 20.223 19.000 0.029 0.000 1.287 155 A HN 0.180 nan 8.150 nan 0.000 0.402 156 I N -0.816 119.741 120.570 -0.023 0.000 2.740 156 I HA 1.010 5.196 4.170 0.028 0.000 0.303 156 I C 0.161 176.395 176.117 0.195 0.000 1.044 156 I CA -0.833 60.463 61.300 -0.006 0.000 1.064 156 I CB 2.342 40.181 38.000 -0.270 0.000 1.249 156 I HN 0.940 nan 8.210 nan 0.000 0.433 157 G N 3.720 112.648 108.800 0.213 0.000 2.619 157 G HA2 0.690 4.666 3.960 0.028 0.000 0.305 157 G HA3 0.690 4.666 3.960 0.028 0.000 0.305 157 G C -1.351 173.578 174.900 0.049 0.000 1.330 157 G CA -0.829 44.382 45.100 0.185 0.000 0.789 157 G HN 0.996 nan 8.290 nan 0.000 0.487 158 I N -2.748 117.692 120.570 -0.216 0.000 3.145 158 I HA 0.914 5.101 4.170 0.028 0.000 0.313 158 I C -0.787 175.127 176.117 -0.339 0.000 1.122 158 I CA -1.107 59.864 61.300 -0.549 0.000 0.987 158 I CB 2.297 39.497 38.000 -1.333 0.000 1.236 158 I HN 0.656 nan 8.210 nan 0.000 0.453 159 S N 2.066 117.621 115.700 -0.241 0.000 2.546 159 S HA 0.417 4.904 4.470 0.028 0.000 0.272 159 S C -0.368 174.248 174.600 0.026 0.000 1.140 159 S CA -0.497 57.654 58.200 -0.082 0.000 0.920 159 S CB 0.903 64.024 63.200 -0.132 0.000 1.083 159 S HN 0.941 nan 8.310 nan 0.000 0.476 160 N N 1.176 119.885 118.700 0.015 0.000 2.741 160 N HA -0.147 4.610 4.740 0.028 0.000 0.250 160 N C -1.157 174.472 175.510 0.198 0.000 1.115 160 N CA 0.847 53.917 53.050 0.034 0.000 0.724 160 N CB -1.450 36.765 38.487 -0.454 0.000 1.090 160 N HN 0.448 nan 8.380 nan 0.000 0.558 161 F N 1.926 121.846 119.950 -0.049 0.000 2.410 161 F HA 0.247 4.790 4.527 0.026 0.000 0.348 161 F C 1.462 177.264 175.800 0.005 0.000 1.106 161 F CA -1.259 56.712 58.000 -0.049 0.000 1.163 161 F CB 0.567 39.528 39.000 -0.065 0.000 1.129 161 F HN 0.088 nan 8.300 nan 0.000 0.516 162 N N 1.676 120.421 118.700 0.074 0.000 2.379 162 N HA 0.015 4.772 4.740 0.028 0.000 0.260 162 N C 1.372 176.894 175.510 0.021 0.000 1.254 162 N CA -0.121 52.963 53.050 0.057 0.000 0.958 162 N CB -0.150 38.327 38.487 -0.017 0.000 1.208 162 N HN 0.710 nan 8.380 nan 0.000 0.532 163 H N -0.132 118.807 119.070 -0.219 0.000 2.289 163 H HA -0.142 4.432 4.556 0.030 0.000 0.294 163 H C 1.307 176.408 175.328 -0.379 0.000 1.095 163 H CA 2.131 57.912 56.048 -0.444 0.000 1.256 163 H CB -0.016 29.038 29.762 -1.181 0.000 1.359 163 H HN 0.497 nan 8.280 nan 0.000 0.487 164 L N 0.337 121.198 121.223 -0.603 0.000 2.201 164 L HA -0.147 4.209 4.340 0.028 0.000 0.212 164 L C 2.820 179.522 176.870 -0.279 0.000 1.105 164 L CA 0.909 55.418 54.840 -0.552 0.000 0.775 164 L CB -0.264 41.555 42.059 -0.400 0.000 0.913 164 L HN 0.422 nan 8.230 nan 0.000 0.440 165 Q N -0.833 118.859 119.800 -0.181 0.000 2.137 165 Q HA -0.108 4.249 4.340 0.028 0.000 0.198 165 Q C 2.364 178.412 176.000 0.081 0.000 0.960 165 Q CA 0.960 56.706 55.803 -0.096 0.000 0.847 165 Q CB 0.054 28.652 28.738 -0.234 0.000 0.915 165 Q HN 0.318 nan 8.270 nan 0.000 0.448 166 V N 1.358 121.342 119.914 0.117 0.000 2.295 166 V HA -0.286 3.850 4.120 0.028 0.000 0.246 166 V C 2.183 178.316 176.094 0.066 0.000 1.049 166 V CA 2.170 64.549 62.300 0.131 0.000 1.024 166 V CB -0.576 31.390 31.823 0.238 0.000 0.648 166 V HN 0.424 nan 8.190 nan 0.000 0.447 167 E N -0.520 119.707 120.200 0.045 0.000 2.118 167 E HA -0.259 4.107 4.350 0.028 0.000 0.195 167 E C 2.288 178.863 176.600 -0.042 0.000 0.992 167 E CA 1.359 57.771 56.400 0.020 0.000 0.804 167 E CB -0.063 29.549 29.700 -0.147 0.000 0.741 167 E HN 0.350 nan 8.360 nan 0.000 0.458 168 M N 0.405 119.962 119.600 -0.072 0.000 2.108 168 M HA -0.158 4.339 4.480 0.028 0.000 0.261 168 M C 2.284 178.545 176.300 -0.065 0.000 1.066 168 M CA 1.336 56.598 55.300 -0.063 0.000 1.107 168 M CB -0.706 31.857 32.600 -0.062 0.000 1.356 168 M HN 0.256 nan 8.290 nan 0.000 0.406 169 I N -0.418 120.093 120.570 -0.099 0.000 2.252 169 I HA -0.286 3.901 4.170 0.028 0.000 0.245 169 I C 2.215 178.213 176.117 -0.199 0.000 1.102 169 I CA 0.828 61.989 61.300 -0.231 0.000 1.385 169 I CB -0.330 37.367 38.000 -0.505 0.000 1.064 169 I HN 0.210 nan 8.210 nan 0.000 0.414 170 L N 0.507 121.652 121.223 -0.130 0.000 2.131 170 L HA -0.168 4.188 4.340 0.028 0.000 0.210 170 L C 1.425 178.269 176.870 -0.043 0.000 1.092 170 L CA 1.040 55.832 54.840 -0.080 0.000 0.759 170 L CB -0.523 41.516 42.059 -0.033 0.000 0.903 170 L HN 0.322 nan 8.230 nan 0.000 0.435 171 N N 0.059 118.737 118.700 -0.036 0.000 2.314 171 N HA -0.004 4.753 4.740 0.028 0.000 0.200 171 N C 0.353 175.853 175.510 -0.017 0.000 1.135 171 N CA 0.179 53.217 53.050 -0.020 0.000 0.835 171 N CB 0.100 38.576 38.487 -0.017 0.000 0.989 171 N HN 0.245 nan 8.380 nan 0.000 0.478 172 K N 2.315 122.702 120.400 -0.022 0.000 2.447 172 K HA 0.082 4.418 4.320 0.028 0.000 0.281 172 K C -2.427 174.183 176.600 0.016 0.000 1.031 172 K CA -1.141 55.149 56.287 0.004 0.000 1.019 172 K CB 0.455 32.971 32.500 0.026 0.000 0.918 172 K HN -0.134 nan 8.250 nan 0.000 0.476 173 P HA -0.015 nan 4.420 nan 0.000 0.260 173 P C 0.114 177.428 177.300 0.022 0.000 1.185 173 P CA 0.857 63.966 63.100 0.015 0.000 0.763 173 P CB 0.593 32.301 31.700 0.014 0.000 0.776 174 G N 2.344 111.151 108.800 0.011 0.000 2.148 174 G HA2 -0.284 3.692 3.960 0.028 0.000 0.254 174 G HA3 -0.284 3.692 3.960 0.028 0.000 0.254 174 G C 0.036 174.943 174.900 0.012 0.000 0.981 174 G CA -0.331 44.773 45.100 0.006 0.000 0.670 174 G HN 0.605 nan 8.290 nan 0.000 0.528 175 L N 0.282 121.523 121.223 0.030 0.000 2.640 175 L HA 0.335 4.691 4.340 0.028 0.000 0.280 175 L C 1.502 178.373 176.870 0.001 0.000 1.229 175 L CA 1.944 56.824 54.840 0.066 0.000 0.919 175 L CB 0.537 42.628 42.059 0.053 0.000 1.168 175 L HN 0.317 nan 8.230 nan 0.000 0.496 176 K N 3.453 123.831 120.400 -0.036 0.000 2.287 176 K HA 0.113 4.450 4.320 0.028 0.000 0.199 176 K C -0.672 175.631 176.600 -0.495 0.000 1.061 176 K CA 0.235 56.329 56.287 -0.322 0.000 0.976 176 K CB 0.316 32.527 32.500 -0.481 0.000 0.898 176 K HN 0.580 nan 8.250 nan 0.000 0.492 177 Y N 1.474 121.887 120.300 0.187 0.000 2.373 177 Y HA 0.345 4.911 4.550 0.026 0.000 0.336 177 Y C -0.650 175.465 175.900 0.360 0.000 0.979 177 Y CA -1.204 57.018 58.100 0.202 0.000 1.080 177 Y CB 1.559 40.095 38.460 0.127 0.000 1.190 177 Y HN -0.248 nan 8.280 nan 0.000 0.446 178 K N 4.165 124.769 120.400 0.340 0.000 2.319 178 K HA 0.197 4.534 4.320 0.028 0.000 0.265 178 K C -2.493 174.280 176.600 0.288 0.000 1.000 178 K CA -1.553 54.855 56.287 0.202 0.000 0.943 178 K CB 0.113 32.661 32.500 0.080 0.000 0.950 178 K HN 0.302 nan 8.250 nan 0.000 0.485 179 P HA -0.038 nan 4.420 nan 0.000 0.268 179 P C -0.455 176.887 177.300 0.069 0.000 1.204 179 P CA 0.197 63.339 63.100 0.070 0.000 0.768 179 P CB 0.956 32.452 31.700 -0.339 0.000 0.842 180 A N 3.195 126.082 122.820 0.113 0.000 2.021 180 A HA 0.183 4.520 4.320 0.028 0.000 0.216 180 A C 0.689 178.285 177.584 0.020 0.000 1.163 180 A CA 1.176 53.250 52.037 0.061 0.000 0.676 180 A CB 0.025 19.076 19.000 0.084 0.000 0.818 180 A HN 0.429 nan 8.150 nan 0.000 0.453 181 V N -0.122 119.799 119.914 0.011 0.000 2.971 181 V HA 0.301 4.438 4.120 0.028 0.000 0.309 181 V C -1.031 175.030 176.094 -0.055 0.000 1.130 181 V CA -0.941 61.352 62.300 -0.012 0.000 0.964 181 V CB 2.025 33.859 31.823 0.018 0.000 1.029 181 V HN 0.488 nan 8.190 nan 0.000 0.427 182 N N 2.655 121.323 118.700 -0.054 0.000 2.483 182 N HA 0.370 5.126 4.740 0.028 0.000 0.267 182 N C -0.904 174.594 175.510 -0.021 0.000 0.998 182 N CA -0.426 52.585 53.050 -0.066 0.000 0.918 182 N CB 1.574 40.034 38.487 -0.045 0.000 1.215 182 N HN 0.813 nan 8.380 nan 0.000 0.500 183 Q N 5.781 125.577 119.800 -0.006 0.000 2.331 183 Q HA 0.438 4.794 4.340 0.028 0.000 0.257 183 Q C -0.794 175.249 176.000 0.071 0.000 0.957 183 Q CA -0.532 55.306 55.803 0.058 0.000 0.923 183 Q CB 0.734 29.532 28.738 0.100 0.000 1.212 183 Q HN 0.679 nan 8.270 nan 0.000 0.443 184 I N -0.461 120.085 120.570 -0.041 0.000 3.074 184 I HA 0.555 4.742 4.170 0.028 0.000 0.310 184 I C -0.773 174.879 176.117 -0.776 0.000 1.153 184 I CA -1.280 59.866 61.300 -0.258 0.000 0.993 184 I CB 2.091 40.008 38.000 -0.137 0.000 1.237 184 I HN 0.545 nan 8.210 nan 0.000 0.443 185 E N 1.976 121.461 120.200 -1.193 0.000 2.376 185 E HA 0.330 4.697 4.350 0.028 0.000 0.266 185 E C -1.507 174.778 176.600 -0.525 0.000 1.009 185 E CA -0.193 55.541 56.400 -1.110 0.000 0.902 185 E CB 1.047 30.342 29.700 -0.676 0.000 0.972 185 E HN 0.726 nan 8.360 nan 0.000 0.439 186 C N 6.871 125.957 119.300 -0.356 0.000 2.989 186 C HA 0.495 4.972 4.460 0.028 0.000 0.397 186 C C -1.559 173.356 174.990 -0.126 0.000 1.022 186 C CA -0.325 58.509 59.018 -0.307 0.000 1.232 186 C CB 0.374 27.991 27.740 -0.204 0.000 1.638 186 C HN 1.000 nan 8.230 nan 0.000 0.534 187 H N 2.459 121.601 119.070 0.120 0.000 2.917 187 H HA 0.344 4.917 4.556 0.028 0.000 0.299 187 H C -2.844 172.656 175.328 0.287 0.000 1.418 187 H CA -1.111 55.067 56.048 0.216 0.000 1.138 187 H CB 0.611 30.472 29.762 0.165 0.000 1.830 187 H HN 0.121 nan 8.280 nan 0.000 0.514 188 P HA -0.127 nan 4.420 nan 0.000 0.221 188 P C 0.624 178.155 177.300 0.385 0.000 1.145 188 P CA 1.378 64.633 63.100 0.258 0.000 0.795 188 P CB -0.128 31.544 31.700 -0.046 0.000 0.775 189 Y N -1.853 118.756 120.300 0.514 0.000 2.546 189 Y HA 0.302 4.869 4.550 0.027 0.000 0.287 189 Y C 1.112 177.244 175.900 0.387 0.000 1.158 189 Y CA -0.424 57.958 58.100 0.470 0.000 1.307 189 Y CB -0.331 38.440 38.460 0.518 0.000 1.036 189 Y HN -0.117 nan 8.280 nan 0.000 0.532 190 L N 0.296 121.684 121.223 0.275 0.000 2.440 190 L HA 0.268 4.625 4.340 0.028 0.000 0.261 190 L C 0.846 177.660 176.870 -0.092 0.000 1.382 190 L CA 0.083 54.908 54.840 -0.025 0.000 0.871 190 L CB 0.176 42.064 42.059 -0.285 0.000 1.052 190 L HN 0.062 nan 8.230 nan 0.000 0.509 191 T N -2.293 112.281 114.554 0.034 0.000 3.067 191 T HA 0.027 4.394 4.350 0.028 0.000 0.261 191 T C 0.665 175.338 174.700 -0.044 0.000 1.110 191 T CA 0.500 62.622 62.100 0.038 0.000 1.113 191 T CB -0.109 68.828 68.868 0.115 0.000 0.917 191 T HN 0.517 nan 8.240 nan 0.000 0.499 192 Q N 0.071 119.839 119.800 -0.052 0.000 2.487 192 Q HA -0.218 4.138 4.340 0.028 0.000 0.279 192 Q C 0.528 176.479 176.000 -0.081 0.000 1.228 192 Q CA 0.977 56.741 55.803 -0.065 0.000 0.873 192 Q CB -1.872 26.815 28.738 -0.085 0.000 1.260 192 Q HN 0.676 nan 8.270 nan 0.000 0.471 193 E N 0.623 120.767 120.200 -0.094 0.000 2.077 193 E HA -0.146 4.221 4.350 0.028 0.000 0.193 193 E C 1.773 178.265 176.600 -0.181 0.000 0.989 193 E CA 1.310 57.640 56.400 -0.117 0.000 0.800 193 E CB 0.125 29.763 29.700 -0.103 0.000 0.746 193 E HN 0.314 nan 8.360 nan 0.000 0.452 194 K N 0.135 120.347 120.400 -0.313 0.000 2.025 194 K HA -0.093 4.244 4.320 0.028 0.000 0.207 194 K C 2.180 178.565 176.600 -0.360 0.000 1.049 194 K CA 0.661 56.572 56.287 -0.626 0.000 0.933 194 K CB -0.493 31.153 32.500 -1.423 0.000 0.714 194 K HN 0.137 nan 8.250 nan 0.000 0.438 195 L N 1.705 122.893 121.223 -0.058 0.000 2.056 195 L HA -0.038 4.319 4.340 0.028 0.000 0.207 195 L C 2.108 179.084 176.870 0.176 0.000 1.078 195 L CA 1.262 56.285 54.840 0.304 0.000 0.749 195 L CB -0.398 41.848 42.059 0.311 0.000 0.901 195 L HN 0.056 nan 8.230 nan 0.000 0.433 196 I N -0.718 119.876 120.570 0.039 0.000 2.179 196 I HA -0.286 3.900 4.170 0.028 0.000 0.242 196 I C 2.570 178.689 176.117 0.002 0.000 1.088 196 I CA 1.388 62.688 61.300 0.001 0.000 1.357 196 I CB -0.473 37.491 38.000 -0.061 0.000 1.051 196 I HN 0.434 nan 8.210 nan 0.000 0.409 197 Q N 0.498 120.290 119.800 -0.013 0.000 2.084 197 Q HA -0.267 4.090 4.340 0.028 0.000 0.202 197 Q C 2.196 178.226 176.000 0.050 0.000 0.978 197 Q CA 1.895 57.691 55.803 -0.011 0.000 0.844 197 Q CB -0.458 28.255 28.738 -0.042 0.000 0.898 197 Q HN 0.554 nan 8.270 nan 0.000 0.426 198 Y N 0.485 120.791 120.300 0.011 0.000 2.128 198 Y HA -0.266 4.300 4.550 0.026 0.000 0.284 198 Y C 2.527 178.467 175.900 0.066 0.000 1.154 198 Y CA 1.902 60.051 58.100 0.081 0.000 1.149 198 Y CB -0.665 37.926 38.460 0.220 0.000 0.976 198 Y HN 0.225 nan 8.280 nan 0.000 0.505 199 C N 0.489 119.793 119.300 0.006 0.000 2.432 199 C HA -0.203 4.274 4.460 0.028 0.000 0.277 199 C C 2.628 177.526 174.990 -0.154 0.000 1.249 199 C CA 1.390 60.335 59.018 -0.123 0.000 1.725 199 C CB -1.187 26.557 27.740 0.008 0.000 2.028 199 C HN 0.625 nan 8.230 nan 0.000 0.477 200 Q N 1.083 120.827 119.800 -0.093 0.000 2.135 200 Q HA -0.180 4.177 4.340 0.028 0.000 0.204 200 Q C 2.356 178.293 176.000 -0.105 0.000 0.981 200 Q CA 1.993 57.745 55.803 -0.087 0.000 0.856 200 Q CB -0.369 28.330 28.738 -0.066 0.000 0.902 200 Q HN 0.856 nan 8.270 nan 0.000 0.425 201 S N 0.286 115.911 115.700 -0.125 0.000 2.442 201 S HA -0.064 4.423 4.470 0.028 0.000 0.236 201 S C 1.496 176.006 174.600 -0.149 0.000 1.007 201 S CA 0.753 58.883 58.200 -0.117 0.000 0.965 201 S CB 0.106 63.252 63.200 -0.090 0.000 0.773 201 S HN 0.102 nan 8.310 nan 0.000 0.504 202 K N 0.676 120.941 120.400 -0.224 0.000 2.372 202 K HA 0.316 4.653 4.320 0.028 0.000 0.200 202 K C 1.268 177.789 176.600 -0.132 0.000 1.022 202 K CA 0.479 56.640 56.287 -0.211 0.000 1.125 202 K CB -0.147 32.150 32.500 -0.339 0.000 0.855 202 K HN 0.551 nan 8.250 nan 0.000 0.524 203 G N 1.895 110.633 108.800 -0.103 0.000 2.143 203 G HA2 -0.264 3.712 3.960 0.028 0.000 0.248 203 G HA3 -0.264 3.712 3.960 0.028 0.000 0.248 203 G C 0.099 174.961 174.900 -0.062 0.000 0.991 203 G CA 0.017 45.076 45.100 -0.069 0.000 0.689 203 G HN 0.317 nan 8.290 nan 0.000 0.522 204 I N 1.009 121.529 120.570 -0.083 0.000 2.325 204 I HA 0.346 4.533 4.170 0.028 0.000 0.291 204 I C 0.877 176.960 176.117 -0.057 0.000 1.019 204 I CA -0.957 60.302 61.300 -0.067 0.000 1.302 204 I CB 1.542 39.490 38.000 -0.087 0.000 1.401 204 I HN -0.122 nan 8.210 nan 0.000 0.485 205 V N 7.592 127.480 119.914 -0.044 0.000 2.686 205 V HA 0.149 4.286 4.120 0.028 0.000 0.295 205 V C 0.277 176.348 176.094 -0.039 0.000 1.055 205 V CA -0.378 61.895 62.300 -0.045 0.000 1.050 205 V CB 1.670 33.465 31.823 -0.047 0.000 0.984 205 V HN 0.375 nan 8.190 nan 0.000 0.482 206 V N 4.142 124.031 119.914 -0.042 0.000 2.435 206 V HA 0.381 4.518 4.120 0.028 0.000 0.290 206 V C 0.290 176.368 176.094 -0.026 0.000 1.030 206 V CA -0.323 61.956 62.300 -0.035 0.000 0.881 206 V CB 1.984 33.780 31.823 -0.045 0.000 0.983 206 V HN 0.980 nan 8.190 nan 0.000 0.445 207 T N 4.414 118.969 114.554 0.002 0.000 2.795 207 T HA 0.628 4.995 4.350 0.028 0.000 0.282 207 T C 0.078 174.795 174.700 0.027 0.000 0.980 207 T CA -0.245 61.878 62.100 0.038 0.000 1.012 207 T CB 1.459 70.388 68.868 0.103 0.000 0.936 207 T HN 0.867 nan 8.240 nan 0.000 0.457 208 A N 3.645 126.476 122.820 0.020 0.000 2.260 208 A HA 0.641 4.978 4.320 0.028 0.000 0.308 208 A C -0.437 177.220 177.584 0.123 0.000 1.254 208 A CA -0.709 51.327 52.037 -0.002 0.000 0.874 208 A CB -0.109 18.872 19.000 -0.032 0.000 1.153 208 A HN 0.816 nan 8.150 nan 0.000 0.527 209 Y N 1.097 121.455 120.300 0.097 0.000 2.458 209 Y HA 0.567 5.133 4.550 0.027 0.000 0.322 209 Y C 0.585 176.614 175.900 0.214 0.000 1.259 209 Y CA -1.438 56.753 58.100 0.152 0.000 1.302 209 Y CB 0.324 38.879 38.460 0.158 0.000 1.314 209 Y HN 0.790 nan 8.280 nan 0.000 0.509 210 S N 1.316 117.369 115.700 0.588 0.000 3.559 210 S HA -0.134 4.353 4.470 0.028 0.000 0.369 210 S C -1.749 173.069 174.600 0.363 0.000 0.987 210 S CA 0.690 59.172 58.200 0.470 0.000 1.187 210 S CB -1.372 62.180 63.200 0.586 0.000 0.914 210 S HN 0.846 nan 8.310 nan 0.000 0.480 211 P HA -0.024 nan 4.420 nan 0.000 0.223 211 P C 0.918 178.323 177.300 0.175 0.000 1.151 211 P CA 0.833 64.072 63.100 0.233 0.000 0.787 211 P CB -0.012 31.790 31.700 0.169 0.000 0.788 212 L N -1.796 119.506 121.223 0.132 0.000 2.628 212 L HA 0.377 4.733 4.340 0.028 0.000 0.229 212 L C 1.354 178.246 176.870 0.035 0.000 1.137 212 L CA 0.421 55.301 54.840 0.067 0.000 0.909 212 L CB -0.786 41.308 42.059 0.058 0.000 1.137 212 L HN 0.043 nan 8.230 nan 0.000 0.470 213 G N 0.115 108.942 108.800 0.045 0.000 2.147 213 G HA2 -0.339 3.638 3.960 0.028 0.000 0.244 213 G HA3 -0.339 3.638 3.960 0.028 0.000 0.244 213 G C 0.505 175.516 174.900 0.186 0.000 1.005 213 G CA 0.395 45.546 45.100 0.085 0.000 0.713 213 G HN 0.329 nan 8.290 nan 0.000 0.515 214 S N -0.472 115.308 115.700 0.134 0.000 3.405 214 S HA -0.145 4.341 4.470 0.028 0.000 0.373 214 S C 0.203 174.795 174.600 -0.012 0.000 0.939 214 S CA 1.021 59.254 58.200 0.055 0.000 1.295 214 S CB -0.252 63.019 63.200 0.119 0.000 0.919 214 S HN 0.634 nan 8.310 nan 0.000 0.535 215 P HA -0.109 nan 4.420 nan 0.000 0.219 215 P C 0.854 178.086 177.300 -0.114 0.000 1.146 215 P CA 1.611 64.689 63.100 -0.038 0.000 0.808 215 P CB -0.158 31.523 31.700 -0.031 0.000 0.779 216 D N -0.373 119.912 120.400 -0.193 0.000 2.328 216 D HA -0.053 4.603 4.640 0.028 0.000 0.221 216 D C 0.653 176.694 176.300 -0.432 0.000 1.072 216 D CA -0.261 53.576 54.000 -0.271 0.000 0.850 216 D CB -0.738 39.899 40.800 -0.272 0.000 0.922 216 D HN 0.251 nan 8.370 nan 0.000 0.516 217 R N 1.019 121.224 120.500 -0.491 0.000 2.585 217 R HA 0.102 4.459 4.340 0.028 0.000 0.275 217 R C -1.690 174.173 176.300 -0.730 0.000 1.018 217 R CA -0.765 54.839 56.100 -0.826 0.000 1.072 217 R CB -0.270 29.507 30.300 -0.872 0.000 0.953 217 R HN -0.111 nan 8.270 nan 0.000 0.419 218 P HA -0.077 nan 4.420 nan 0.000 0.233 218 P C 0.030 177.284 177.300 -0.077 0.000 1.167 218 P CA 0.765 63.682 63.100 -0.306 0.000 0.770 218 P CB -0.072 31.559 31.700 -0.114 0.000 0.837 219 W N -1.096 120.254 121.300 0.083 0.000 3.102 219 W HA 0.700 5.377 4.660 0.029 0.000 0.401 219 W C -0.018 176.568 176.519 0.113 0.000 1.070 219 W CA -1.228 56.172 57.345 0.091 0.000 1.921 219 W CB -1.182 28.340 29.460 0.104 0.000 1.118 219 W HN -0.151 nan 8.180 nan 0.000 0.647 220 A N 2.019 124.875 122.820 0.060 0.000 2.531 220 A HA 0.382 4.718 4.320 0.028 0.000 0.236 220 A C -0.080 177.596 177.584 0.154 0.000 1.062 220 A CA 0.202 52.319 52.037 0.133 0.000 0.760 220 A CB 0.226 19.245 19.000 0.032 0.000 0.995 220 A HN 0.247 nan 8.150 nan 0.000 0.501 221 K N 2.381 122.887 120.400 0.177 0.000 2.324 221 K HA 0.487 4.823 4.320 0.028 0.000 0.253 221 K C -1.944 174.703 176.600 0.078 0.000 0.932 221 K CA -2.102 54.260 56.287 0.125 0.000 0.799 221 K CB 1.918 34.507 32.500 0.149 0.000 1.154 221 K HN 0.323 nan 8.250 nan 0.000 0.425 222 P HA -0.224 nan 4.420 nan 0.000 0.219 222 P C 0.444 177.741 177.300 -0.005 0.000 1.146 222 P CA 1.227 64.335 63.100 0.013 0.000 0.808 222 P CB 0.380 32.086 31.700 0.009 0.000 0.779 223 E N -0.195 120.008 120.200 0.005 0.000 2.481 223 E HA -0.049 4.318 4.350 0.028 0.000 0.195 223 E C -0.174 176.392 176.600 -0.056 0.000 1.047 223 E CA 0.213 56.600 56.400 -0.020 0.000 0.867 223 E CB -0.636 29.064 29.700 0.001 0.000 0.858 223 E HN 0.156 nan 8.360 nan 0.000 0.513 224 D N 3.825 124.201 120.400 -0.040 0.000 2.423 224 D HA 0.133 4.789 4.640 0.028 0.000 0.238 224 D C -1.961 174.135 176.300 -0.340 0.000 1.142 224 D CA -1.259 52.655 54.000 -0.144 0.000 0.884 224 D CB 0.561 41.385 40.800 0.040 0.000 1.199 224 D HN 0.150 nan 8.370 nan 0.000 0.438 225 P HA 0.091 nan 4.420 nan 0.000 0.274 225 P C -0.790 176.276 177.300 -0.390 0.000 1.231 225 P CA -0.434 62.312 63.100 -0.590 0.000 0.790 225 P CB 0.829 31.936 31.700 -0.988 0.000 0.951 226 S N 1.848 117.486 115.700 -0.103 0.000 2.774 226 S HA 0.266 4.752 4.470 0.028 0.000 0.297 226 S C 1.126 175.751 174.600 0.041 0.000 1.143 226 S CA -0.739 57.444 58.200 -0.028 0.000 1.090 226 S CB -0.217 62.955 63.200 -0.047 0.000 1.019 226 S HN 0.304 nan 8.310 nan 0.000 0.482 227 L N 4.286 125.499 121.223 -0.017 0.000 2.042 227 L HA -0.094 4.263 4.340 0.028 0.000 0.210 227 L C 2.076 178.889 176.870 -0.096 0.000 1.076 227 L CA 1.471 56.199 54.840 -0.187 0.000 0.749 227 L CB -0.329 41.542 42.059 -0.312 0.000 0.893 227 L HN 0.652 nan 8.230 nan 0.000 0.432 228 L N -0.799 120.391 121.223 -0.055 0.000 2.275 228 L HA -0.150 4.207 4.340 0.028 0.000 0.215 228 L C 1.814 178.664 176.870 -0.034 0.000 1.119 228 L CA 0.986 55.803 54.840 -0.038 0.000 0.790 228 L CB -0.198 41.848 42.059 -0.023 0.000 0.919 228 L HN 0.288 nan 8.230 nan 0.000 0.443 229 E N -1.260 118.920 120.200 -0.034 0.000 2.476 229 E HA -0.010 4.357 4.350 0.028 0.000 0.196 229 E C 0.012 176.588 176.600 -0.040 0.000 1.029 229 E CA -0.260 56.119 56.400 -0.034 0.000 0.896 229 E CB 0.315 29.994 29.700 -0.034 0.000 1.012 229 E HN 0.199 nan 8.360 nan 0.000 0.475 230 D N 1.729 122.103 120.400 -0.043 0.000 2.358 230 D HA 0.010 4.667 4.640 0.028 0.000 0.258 230 D C -1.730 174.523 176.300 -0.078 0.000 1.223 230 D CA -2.046 51.917 54.000 -0.062 0.000 0.886 230 D CB 1.356 42.119 40.800 -0.062 0.000 1.120 230 D HN -0.095 nan 8.370 nan 0.000 0.482 231 P HA -0.071 nan 4.420 nan 0.000 0.220 231 P C 1.103 178.369 177.300 -0.058 0.000 1.148 231 P CA 0.920 63.985 63.100 -0.059 0.000 0.803 231 P CB 0.295 31.962 31.700 -0.054 0.000 0.782 232 R N -0.798 119.638 120.500 -0.107 0.000 2.092 232 R HA 0.008 4.364 4.340 0.028 0.000 0.231 232 R C 2.226 178.535 176.300 0.014 0.000 1.119 232 R CA 1.082 57.136 56.100 -0.077 0.000 0.970 232 R CB -0.670 29.474 30.300 -0.260 0.000 0.864 232 R HN 0.263 nan 8.270 nan 0.000 0.440 233 I N 0.629 121.185 120.570 -0.024 0.000 2.400 233 I HA -0.168 4.019 4.170 0.028 0.000 0.248 233 I C 1.883 178.009 176.117 0.014 0.000 1.109 233 I CA 1.031 62.348 61.300 0.028 0.000 1.425 233 I CB -0.192 37.795 38.000 -0.022 0.000 1.094 233 I HN 0.053 nan 8.210 nan 0.000 0.425 234 K N 1.374 121.767 120.400 -0.011 0.000 2.113 234 K HA -0.181 4.156 4.320 0.028 0.000 0.208 234 K C 2.248 178.850 176.600 0.005 0.000 1.047 234 K CA 1.669 57.951 56.287 -0.009 0.000 0.928 234 K CB -0.294 32.194 32.500 -0.020 0.000 0.716 234 K HN 0.322 nan 8.250 nan 0.000 0.446 235 A N 1.175 124.002 122.820 0.011 0.000 1.930 235 A HA -0.125 4.212 4.320 0.028 0.000 0.217 235 A C 2.107 179.713 177.584 0.037 0.000 1.175 235 A CA 1.215 53.262 52.037 0.017 0.000 0.627 235 A CB -0.493 18.517 19.000 0.018 0.000 0.815 235 A HN 0.177 nan 8.150 nan 0.000 0.443 236 I N -0.224 120.387 120.570 0.068 0.000 2.226 236 I HA -0.265 3.922 4.170 0.028 0.000 0.245 236 I C 2.963 179.182 176.117 0.170 0.000 1.100 236 I CA 0.943 62.318 61.300 0.125 0.000 1.374 236 I CB -0.301 37.780 38.000 0.135 0.000 1.057 236 I HN 0.351 nan 8.210 nan 0.000 0.413 237 A N 0.836 123.710 122.820 0.090 0.000 1.883 237 A HA -0.248 4.089 4.320 0.028 0.000 0.217 237 A C 2.551 180.151 177.584 0.025 0.000 1.186 237 A CA 2.141 54.208 52.037 0.049 0.000 0.624 237 A CB -0.994 18.006 19.000 -0.000 0.000 0.822 237 A HN 0.437 nan 8.150 nan 0.000 0.444 238 A N -0.199 122.627 122.820 0.009 0.000 1.902 238 A HA -0.197 4.140 4.320 0.028 0.000 0.217 238 A C 2.142 179.709 177.584 -0.028 0.000 1.181 238 A CA 2.107 54.135 52.037 -0.014 0.000 0.623 238 A CB -0.493 18.498 19.000 -0.015 0.000 0.818 238 A HN 0.617 nan 8.150 nan 0.000 0.443 239 K N -1.254 119.125 120.400 -0.035 0.000 2.097 239 K HA -0.201 4.135 4.320 0.028 0.000 0.206 239 K C 1.387 177.870 176.600 -0.194 0.000 1.049 239 K CA 1.591 57.805 56.287 -0.122 0.000 0.933 239 K CB -0.272 32.136 32.500 -0.153 0.000 0.717 239 K HN 0.647 nan 8.250 nan 0.000 0.442 240 H N 0.473 119.520 119.070 -0.038 0.000 2.539 240 H HA 0.113 4.685 4.556 0.028 0.000 0.269 240 H C -0.058 175.181 175.328 -0.148 0.000 0.980 240 H CA 0.161 56.168 56.048 -0.068 0.000 1.152 240 H CB 0.258 29.980 29.762 -0.067 0.000 1.407 240 H HN 0.305 nan 8.280 nan 0.000 0.564 241 N N 1.676 120.355 118.700 -0.034 0.000 2.740 241 N HA -0.156 4.601 4.740 0.028 0.000 0.248 241 N C -0.491 174.939 175.510 -0.134 0.000 1.062 241 N CA 0.829 53.837 53.050 -0.069 0.000 0.704 241 N CB -0.326 38.130 38.487 -0.052 0.000 0.968 241 N HN 0.360 nan 8.380 nan 0.000 0.547 242 K N -0.341 119.953 120.400 -0.176 0.000 2.378 242 K HA 0.491 4.827 4.320 0.028 0.000 0.244 242 K C 0.751 177.265 176.600 -0.143 0.000 1.039 242 K CA -0.416 55.713 56.287 -0.265 0.000 0.863 242 K CB 0.958 33.097 32.500 -0.601 0.000 1.326 242 K HN 0.180 nan 8.250 nan 0.000 0.460 243 T N -2.418 112.068 114.554 -0.114 0.000 2.847 243 T HA 0.167 4.534 4.350 0.028 0.000 0.279 243 T C 1.186 175.864 174.700 -0.037 0.000 0.984 243 T CA -0.239 61.828 62.100 -0.054 0.000 0.988 243 T CB 0.684 69.534 68.868 -0.029 0.000 1.040 243 T HN 0.416 nan 8.240 nan 0.000 0.528 244 T N 1.294 115.837 114.554 -0.018 0.000 2.746 244 T HA -0.049 4.318 4.350 0.028 0.000 0.267 244 T C 2.400 177.105 174.700 0.009 0.000 1.039 244 T CA 1.414 63.510 62.100 -0.007 0.000 1.142 244 T CB -0.872 67.988 68.868 -0.014 0.000 0.866 244 T HN 0.808 nan 8.240 nan 0.000 0.444 245 A N 1.344 124.172 122.820 0.013 0.000 1.940 245 A HA -0.198 4.139 4.320 0.028 0.000 0.219 245 A C 2.291 179.908 177.584 0.056 0.000 1.176 245 A CA 1.616 53.674 52.037 0.035 0.000 0.631 245 A CB -0.657 18.365 19.000 0.037 0.000 0.814 245 A HN 0.548 nan 8.150 nan 0.000 0.446 246 Q N -0.741 119.089 119.800 0.051 0.000 2.084 246 Q HA -0.102 4.255 4.340 0.028 0.000 0.202 246 Q C 2.137 178.256 176.000 0.199 0.000 0.978 246 Q CA 1.583 57.442 55.803 0.093 0.000 0.844 246 Q CB -0.269 28.468 28.738 -0.001 0.000 0.898 246 Q HN 0.503 nan 8.270 nan 0.000 0.426 247 V N 0.927 120.926 119.914 0.141 0.000 2.358 247 V HA -0.227 3.910 4.120 0.028 0.000 0.246 247 V C 2.076 178.249 176.094 0.130 0.000 1.047 247 V CA 1.389 63.796 62.300 0.178 0.000 1.035 247 V CB -0.352 31.524 31.823 0.088 0.000 0.658 247 V HN 0.353 nan 8.190 nan 0.000 0.452 248 L N -0.894 120.386 121.223 0.095 0.000 2.275 248 L HA -0.110 4.247 4.340 0.028 0.000 0.215 248 L C 2.157 179.119 176.870 0.153 0.000 1.119 248 L CA 1.325 56.236 54.840 0.119 0.000 0.790 248 L CB -0.340 41.764 42.059 0.075 0.000 0.919 248 L HN 0.302 nan 8.230 nan 0.000 0.443 249 I N -0.910 119.721 120.570 0.102 0.000 2.429 249 I HA -0.160 4.027 4.170 0.028 0.000 0.247 249 I C 2.677 178.778 176.117 -0.026 0.000 1.099 249 I CA 0.479 61.804 61.300 0.042 0.000 1.422 249 I CB -0.070 37.941 38.000 0.018 0.000 1.112 249 I HN 0.107 nan 8.210 nan 0.000 0.430 250 R N 1.082 121.563 120.500 -0.032 0.000 2.115 250 R HA -0.195 4.161 4.340 0.028 0.000 0.230 250 R C 2.159 178.404 176.300 -0.092 0.000 1.111 250 R CA 1.393 57.380 56.100 -0.190 0.000 0.976 250 R CB -0.781 29.293 30.300 -0.378 0.000 0.870 250 R HN 0.247 nan 8.270 nan 0.000 0.445 251 F N 2.477 122.350 119.950 -0.129 0.000 2.043 251 F HA -0.107 4.437 4.527 0.028 0.000 0.297 251 F C -1.012 174.728 175.800 -0.100 0.000 1.121 251 F CA 1.419 59.358 58.000 -0.102 0.000 1.199 251 F CB -1.231 37.740 39.000 -0.049 0.000 0.968 251 F HN 0.090 nan 8.300 nan 0.000 0.478 252 P HA -0.192 nan 4.420 nan 0.000 0.218 252 P C 2.018 179.171 177.300 -0.246 0.000 1.149 252 P CA 2.020 64.904 63.100 -0.361 0.000 0.817 252 P CB -0.413 31.163 31.700 -0.206 0.000 0.785 253 M N -0.428 119.051 119.600 -0.201 0.000 2.106 253 M HA -0.206 4.290 4.480 0.028 0.000 0.259 253 M C 2.237 178.421 176.300 -0.193 0.000 1.068 253 M CA 1.926 57.103 55.300 -0.205 0.000 1.100 253 M CB -1.014 31.418 32.600 -0.280 0.000 1.351 253 M HN -0.007 nan 8.290 nan 0.000 0.404 254 Q N -0.227 119.454 119.800 -0.197 0.000 2.482 254 Q HA -0.029 4.328 4.340 0.028 0.000 0.209 254 Q C 1.151 177.058 176.000 -0.155 0.000 0.961 254 Q CA 0.513 56.218 55.803 -0.163 0.000 0.945 254 Q CB 0.112 28.767 28.738 -0.138 0.000 1.012 254 Q HN 0.521 nan 8.270 nan 0.000 0.515 255 R N 0.398 120.778 120.500 -0.200 0.000 2.427 255 R HA 0.127 4.484 4.340 0.028 0.000 0.262 255 R C -0.144 176.065 176.300 -0.153 0.000 0.943 255 R CA -0.123 55.860 56.100 -0.195 0.000 1.081 255 R CB 0.360 30.487 30.300 -0.289 0.000 1.166 255 R HN 0.147 nan 8.270 nan 0.000 0.534 256 N N 0.807 119.427 118.700 -0.134 0.000 2.776 256 N HA -0.158 4.599 4.740 0.028 0.000 0.249 256 N C -0.753 174.695 175.510 -0.102 0.000 1.111 256 N CA 0.889 53.876 53.050 -0.105 0.000 0.711 256 N CB -1.364 37.072 38.487 -0.086 0.000 1.065 256 N HN 0.252 nan 8.380 nan 0.000 0.556 257 L N -0.098 121.052 121.223 -0.121 0.000 2.352 257 L HA 0.580 4.936 4.340 0.028 0.000 0.269 257 L C 0.988 177.812 176.870 -0.077 0.000 1.034 257 L CA -1.054 53.725 54.840 -0.101 0.000 0.806 257 L CB 1.237 43.220 42.059 -0.128 0.000 1.244 257 L HN -0.263 nan 8.230 nan 0.000 0.447 258 V N 1.873 121.764 119.914 -0.038 0.000 2.686 258 V HA 0.396 4.533 4.120 0.028 0.000 0.295 258 V C -0.012 176.097 176.094 0.025 0.000 1.057 258 V CA -0.412 61.893 62.300 0.010 0.000 1.012 258 V CB 1.949 33.803 31.823 0.053 0.000 1.006 258 V HN 0.483 nan 8.190 nan 0.000 0.477 259 V N 5.978 125.913 119.914 0.035 0.000 2.841 259 V HA 0.627 4.764 4.120 0.028 0.000 0.310 259 V C -0.577 175.552 176.094 0.058 0.000 1.090 259 V CA -0.567 61.759 62.300 0.043 0.000 0.930 259 V CB 2.083 33.908 31.823 0.003 0.000 1.014 259 V HN 0.809 nan 8.190 nan 0.000 0.425 260 I N 3.979 124.604 120.570 0.092 0.000 2.956 260 I HA 0.538 4.725 4.170 0.028 0.000 0.311 260 I C -2.609 173.584 176.117 0.127 0.000 1.436 260 I CA -1.775 59.572 61.300 0.078 0.000 0.872 260 I CB 1.360 39.401 38.000 0.069 0.000 2.099 260 I HN 0.370 nan 8.210 nan 0.000 0.624 261 P HA -0.008 nan 4.420 nan 0.000 0.265 261 P C -0.545 176.821 177.300 0.110 0.000 1.193 261 P CA 0.153 63.334 63.100 0.136 0.000 0.765 261 P CB 1.116 32.903 31.700 0.144 0.000 0.823 262 K N 2.370 122.816 120.400 0.076 0.000 2.172 262 K HA 0.444 4.780 4.320 0.028 0.000 0.276 262 K C -0.797 175.802 176.600 -0.002 0.000 1.013 262 K CA -0.299 56.001 56.287 0.023 0.000 0.913 262 K CB 0.828 33.324 32.500 -0.006 0.000 1.055 262 K HN 0.485 nan 8.250 nan 0.000 0.461 263 S N 2.122 117.805 115.700 -0.028 0.000 2.547 263 S HA 0.356 4.842 4.470 0.028 0.000 0.270 263 S C -0.271 174.293 174.600 -0.059 0.000 1.150 263 S CA -0.484 57.694 58.200 -0.036 0.000 0.850 263 S CB 1.170 64.367 63.200 -0.005 0.000 1.118 263 S HN 0.424 nan 8.310 nan 0.000 0.461 264 V N 0.607 120.488 119.914 -0.056 0.000 3.427 264 V HA 0.458 4.594 4.120 0.028 0.000 0.305 264 V C 0.287 176.357 176.094 -0.040 0.000 1.412 264 V CA -0.029 62.239 62.300 -0.054 0.000 1.086 264 V CB 0.061 31.851 31.823 -0.054 0.000 0.964 264 V HN 0.690 nan 8.190 nan 0.000 0.439 265 T N 3.600 118.136 114.554 -0.030 0.000 2.727 265 T HA 0.363 4.729 4.350 0.028 0.000 0.298 265 T C -1.722 172.975 174.700 -0.006 0.000 0.942 265 T CA -0.652 61.438 62.100 -0.017 0.000 0.997 265 T CB 1.624 70.486 68.868 -0.011 0.000 0.917 265 T HN 0.196 nan 8.240 nan 0.000 0.487 266 P HA -0.128 nan 4.420 nan 0.000 0.216 266 P C 1.141 178.456 177.300 0.026 0.000 1.150 266 P CA 1.042 64.144 63.100 0.003 0.000 0.843 266 P CB 0.260 31.960 31.700 0.000 0.000 0.787 267 E N -0.821 119.394 120.200 0.025 0.000 2.106 267 E HA -0.119 4.247 4.350 0.028 0.000 0.192 267 E C 2.036 178.670 176.600 0.056 0.000 0.984 267 E CA 0.992 57.414 56.400 0.038 0.000 0.806 267 E CB -0.483 29.232 29.700 0.025 0.000 0.750 267 E HN 0.237 nan 8.360 nan 0.000 0.458 268 R N 0.185 120.714 120.500 0.049 0.000 2.093 268 R HA 0.071 4.428 4.340 0.028 0.000 0.224 268 R C 2.321 178.689 176.300 0.113 0.000 1.101 268 R CA 0.843 56.982 56.100 0.065 0.000 0.979 268 R CB -0.293 30.032 30.300 0.041 0.000 0.877 268 R HN 0.164 nan 8.270 nan 0.000 0.441 269 I N 0.819 121.447 120.570 0.097 0.000 2.163 269 I HA -0.315 3.872 4.170 0.028 0.000 0.243 269 I C 2.569 178.870 176.117 0.307 0.000 1.085 269 I CA 1.539 62.923 61.300 0.141 0.000 1.347 269 I CB -0.365 37.634 38.000 -0.002 0.000 1.044 269 I HN 0.210 nan 8.210 nan 0.000 0.408 270 A N 0.036 122.981 122.820 0.210 0.000 1.898 270 A HA -0.246 4.091 4.320 0.028 0.000 0.216 270 A C 2.317 180.041 177.584 0.233 0.000 1.181 270 A CA 1.709 53.887 52.037 0.235 0.000 0.620 270 A CB -0.649 18.436 19.000 0.142 0.000 0.819 270 A HN 0.514 nan 8.150 nan 0.000 0.442 271 E N 0.190 120.490 120.200 0.167 0.000 2.097 271 E HA -0.275 4.091 4.350 0.028 0.000 0.196 271 E C 1.491 178.185 176.600 0.157 0.000 1.000 271 E CA 1.630 58.108 56.400 0.131 0.000 0.804 271 E CB -0.208 29.543 29.700 0.085 0.000 0.740 271 E HN 0.538 nan 8.360 nan 0.000 0.454 272 N N -0.275 118.546 118.700 0.202 0.000 2.309 272 N HA -0.130 4.627 4.740 0.028 0.000 0.182 272 N C 1.256 176.880 175.510 0.190 0.000 1.018 272 N CA 0.700 53.871 53.050 0.201 0.000 0.876 272 N CB -0.332 38.310 38.487 0.259 0.000 0.972 272 N HN 0.221 nan 8.380 nan 0.000 0.434 273 F N 1.201 121.196 119.950 0.075 0.000 2.615 273 F HA 0.144 4.688 4.527 0.027 0.000 0.297 273 F C 0.530 176.407 175.800 0.128 0.000 1.124 273 F CA 0.386 58.374 58.000 -0.019 0.000 1.451 273 F CB 0.276 39.191 39.000 -0.142 0.000 1.103 273 F HN -0.199 nan 8.300 nan 0.000 0.569 274 K N 1.005 121.500 120.400 0.158 0.000 2.751 274 K HA 0.190 4.527 4.320 0.028 0.000 0.252 274 K C 0.259 176.929 176.600 0.117 0.000 1.277 274 K CA 0.044 56.418 56.287 0.145 0.000 1.226 274 K CB 0.164 32.751 32.500 0.144 0.000 1.658 274 K HN 0.163 nan 8.250 nan 0.000 0.303 275 V N -2.747 117.172 119.914 0.008 0.000 3.199 275 V HA 0.238 4.375 4.120 0.028 0.000 0.331 275 V C 0.322 176.218 176.094 -0.329 0.000 1.446 275 V CA -0.272 61.994 62.300 -0.057 0.000 1.120 275 V CB -0.679 31.002 31.823 -0.237 0.000 1.051 275 V HN 0.301 nan 8.190 nan 0.000 0.495 276 F N 2.058 121.940 119.950 -0.114 0.000 2.678 276 F HA 0.366 4.909 4.527 0.027 0.000 0.305 276 F C 1.582 177.342 175.800 -0.068 0.000 1.090 276 F CA 0.277 58.187 58.000 -0.150 0.000 1.272 276 F CB 0.641 39.528 39.000 -0.188 0.000 1.060 276 F HN 0.362 nan 8.300 nan 0.000 0.576 277 D N -0.014 120.486 120.400 0.168 0.000 2.501 277 D HA 0.075 4.732 4.640 0.028 0.000 0.224 277 D C -0.093 176.347 176.300 0.234 0.000 1.202 277 D CA 0.075 54.178 54.000 0.171 0.000 0.829 277 D CB -0.183 40.720 40.800 0.172 0.000 1.023 277 D HN 0.217 nan 8.370 nan 0.000 0.499 278 F N -0.806 119.131 119.950 -0.021 0.000 2.668 278 F HA 0.692 5.236 4.527 0.028 0.000 0.309 278 F C -1.617 174.141 175.800 -0.071 0.000 1.117 278 F CA -1.329 56.655 58.000 -0.026 0.000 0.951 278 F CB 1.500 40.483 39.000 -0.029 0.000 1.323 278 F HN -0.206 nan 8.300 nan 0.000 0.451 279 E N 2.594 122.700 120.200 -0.156 0.000 2.256 279 E HA 0.544 4.910 4.350 0.028 0.000 0.268 279 E C -1.664 174.827 176.600 -0.182 0.000 0.877 279 E CA -0.851 55.392 56.400 -0.263 0.000 0.757 279 E CB 1.937 31.581 29.700 -0.092 0.000 1.183 279 E HN 0.838 nan 8.360 nan 0.000 0.418 280 L N 3.058 124.114 121.223 -0.280 0.000 2.397 280 L HA 0.222 4.579 4.340 0.028 0.000 0.271 280 L C 0.780 177.649 176.870 -0.001 0.000 1.148 280 L CA -0.319 54.439 54.840 -0.137 0.000 0.825 280 L CB 1.087 43.080 42.059 -0.111 0.000 1.117 280 L HN 0.592 nan 8.230 nan 0.000 0.456 281 S N 0.827 116.584 115.700 0.096 0.000 2.608 281 S HA 0.036 4.522 4.470 0.028 0.000 0.261 281 S C 1.231 175.852 174.600 0.036 0.000 1.314 281 S CA -0.049 58.192 58.200 0.068 0.000 0.992 281 S CB 1.440 64.693 63.200 0.088 0.000 0.935 281 S HN 0.661 nan 8.310 nan 0.000 0.564 282 S N -0.030 115.683 115.700 0.021 0.000 2.370 282 S HA -0.233 4.253 4.470 0.028 0.000 0.226 282 S C 1.995 176.602 174.600 0.012 0.000 1.033 282 S CA 1.873 60.080 58.200 0.011 0.000 1.011 282 S CB -0.843 62.360 63.200 0.004 0.000 0.852 282 S HN 0.821 nan 8.310 nan 0.000 0.457 283 Q N 0.248 120.056 119.800 0.014 0.000 2.061 283 Q HA -0.174 4.182 4.340 0.028 0.000 0.204 283 Q C 1.561 177.562 176.000 0.002 0.000 0.984 283 Q CA 2.031 57.838 55.803 0.008 0.000 0.846 283 Q CB -0.267 28.480 28.738 0.015 0.000 0.902 283 Q HN 0.517 nan 8.270 nan 0.000 0.421 284 D N -0.169 120.248 120.400 0.029 0.000 2.133 284 D HA -0.196 4.460 4.640 0.028 0.000 0.195 284 D C 1.900 178.181 176.300 -0.032 0.000 0.997 284 D CA 1.268 55.282 54.000 0.023 0.000 0.840 284 D CB -0.103 40.752 40.800 0.091 0.000 0.947 284 D HN 0.344 nan 8.370 nan 0.000 0.452 285 M N 0.264 119.873 119.600 0.016 0.000 2.099 285 M HA -0.082 4.415 4.480 0.028 0.000 0.262 285 M C 2.254 178.577 176.300 0.039 0.000 1.067 285 M CA 1.147 56.496 55.300 0.082 0.000 1.124 285 M CB -1.250 31.408 32.600 0.097 0.000 1.353 285 M HN -0.061 nan 8.290 nan 0.000 0.410 286 T N 0.509 115.058 114.554 -0.008 0.000 2.867 286 T HA -0.086 4.281 4.350 0.028 0.000 0.268 286 T C 1.814 176.438 174.700 -0.127 0.000 1.057 286 T CA 1.722 63.800 62.100 -0.038 0.000 1.136 286 T CB -0.221 68.631 68.868 -0.026 0.000 0.874 286 T HN 0.402 nan 8.240 nan 0.000 0.466 287 T N 2.423 116.876 114.554 -0.168 0.000 2.708 287 T HA 0.033 4.400 4.350 0.028 0.000 0.266 287 T C 1.948 176.221 174.700 -0.712 0.000 1.037 287 T CA 0.904 62.816 62.100 -0.313 0.000 1.146 287 T CB -0.413 68.350 68.868 -0.175 0.000 0.865 287 T HN 0.255 nan 8.240 nan 0.000 0.435 288 L N 0.361 121.227 121.223 -0.594 0.000 2.093 288 L HA -0.001 4.356 4.340 0.028 0.000 0.208 288 L C 2.394 178.920 176.870 -0.572 0.000 1.085 288 L CA 0.946 55.289 54.840 -0.828 0.000 0.755 288 L CB -0.551 40.885 42.059 -1.039 0.000 0.904 288 L HN 0.240 nan 8.230 nan 0.000 0.435 289 L N -0.493 120.602 121.223 -0.213 0.000 2.191 289 L HA -0.172 4.184 4.340 0.028 0.000 0.212 289 L C 2.726 179.563 176.870 -0.055 0.000 1.103 289 L CA 1.303 56.161 54.840 0.030 0.000 0.769 289 L CB -0.542 41.567 42.059 0.084 0.000 0.908 289 L HN 0.389 nan 8.230 nan 0.000 0.438 290 S N -1.159 114.413 115.700 -0.213 0.000 2.507 290 S HA -0.151 4.336 4.470 0.028 0.000 0.235 290 S C 1.564 176.211 174.600 0.079 0.000 0.988 290 S CA 0.458 58.600 58.200 -0.097 0.000 0.944 290 S CB -0.434 62.690 63.200 -0.127 0.000 0.762 290 S HN 0.397 nan 8.310 nan 0.000 0.526 291 Y N 1.930 122.287 120.300 0.095 0.000 2.529 291 Y HA 0.367 4.933 4.550 0.027 0.000 0.290 291 Y C 0.971 177.023 175.900 0.253 0.000 1.177 291 Y CA -1.599 56.604 58.100 0.171 0.000 1.305 291 Y CB -1.618 36.959 38.460 0.195 0.000 1.047 291 Y HN 0.335 nan 8.280 nan 0.000 0.522 292 N N 2.333 121.222 118.700 0.315 0.000 2.357 292 N HA -0.074 4.683 4.740 0.028 0.000 0.257 292 N C 0.760 176.412 175.510 0.236 0.000 1.250 292 N CA 0.316 53.535 53.050 0.282 0.000 0.862 292 N CB 0.375 38.966 38.487 0.173 0.000 1.066 292 N HN 0.429 nan 8.380 nan 0.000 0.468 293 R N 1.359 122.014 120.500 0.260 0.000 2.569 293 R HA 0.269 4.626 4.340 0.028 0.000 0.422 293 R C -0.435 175.991 176.300 0.210 0.000 0.980 293 R CA -0.610 55.594 56.100 0.173 0.000 1.164 293 R CB -0.468 29.873 30.300 0.068 0.000 1.520 293 R HN 0.386 nan 8.270 nan 0.000 0.567 294 N N 0.847 119.680 118.700 0.221 0.000 2.727 294 N HA -0.214 4.543 4.740 0.028 0.000 0.249 294 N C -1.350 174.308 175.510 0.247 0.000 1.048 294 N CA 1.365 54.522 53.050 0.178 0.000 0.714 294 N CB -1.098 37.463 38.487 0.123 0.000 0.959 294 N HN 0.553 nan 8.380 nan 0.000 0.544 295 W N 1.458 122.855 121.300 0.163 0.000 2.361 295 W HA 0.368 5.047 4.660 0.030 0.000 0.309 295 W C 0.074 176.754 176.519 0.267 0.000 1.122 295 W CA -0.629 56.836 57.345 0.200 0.000 1.208 295 W CB 0.704 30.287 29.460 0.206 0.000 1.246 295 W HN -0.045 nan 8.180 nan 0.000 0.490 296 R N 5.384 125.581 120.500 -0.504 0.000 2.343 296 R HA 0.266 4.622 4.340 0.028 0.000 0.320 296 R C 0.571 176.466 176.300 -0.675 0.000 0.956 296 R CA -0.633 55.186 56.100 -0.468 0.000 0.836 296 R CB 1.900 32.051 30.300 -0.248 0.000 1.151 296 R HN 0.496 nan 8.270 nan 0.000 0.450 297 V N 1.220 120.884 119.914 -0.415 0.000 2.343 297 V HA -0.179 3.958 4.120 0.028 0.000 0.247 297 V C 0.756 177.122 176.094 0.453 0.000 1.051 297 V CA 1.391 63.718 62.300 0.045 0.000 1.036 297 V CB 0.041 32.040 31.823 0.293 0.000 0.654 297 V HN 0.764 nan 8.190 nan 0.000 0.451 298 C N 1.114 120.662 119.300 0.414 0.000 2.335 298 C HA 0.816 5.293 4.460 0.028 0.000 0.318 298 C C 0.425 175.705 174.990 0.484 0.000 1.150 298 C CA -0.446 58.901 59.018 0.548 0.000 1.466 298 C CB -0.286 27.930 27.740 0.793 0.000 2.024 298 C HN 0.519 nan 8.230 nan 0.000 0.429 299 A N 2.375 125.338 122.820 0.239 0.000 3.068 299 A HA 0.652 4.988 4.320 0.028 0.000 0.269 299 A C 0.034 177.656 177.584 0.063 0.000 1.259 299 A CA -0.058 52.163 52.037 0.306 0.000 0.938 299 A CB -0.418 18.805 19.000 0.372 0.000 1.433 299 A HN 1.213 nan 8.150 nan 0.000 0.664 300 A N 0.757 123.525 122.820 -0.087 0.000 2.545 300 A HA 0.359 4.695 4.320 0.028 0.000 0.253 300 A C 1.233 178.753 177.584 -0.106 0.000 1.074 300 A CA 0.376 52.295 52.037 -0.195 0.000 0.760 300 A CB -0.047 18.843 19.000 -0.183 0.000 1.005 300 A HN 1.738 nan 8.150 nan 0.000 0.506 301 L N 3.877 125.011 121.223 -0.149 0.000 2.127 301 L HA -0.163 4.194 4.340 0.028 0.000 0.211 301 L C 2.607 179.400 176.870 -0.128 0.000 1.089 301 L CA 2.868 57.635 54.840 -0.121 0.000 0.757 301 L CB -0.623 41.371 42.059 -0.108 0.000 0.899 301 L HN 0.864 nan 8.230 nan 0.000 0.434 302 S N -2.861 112.765 115.700 -0.124 0.000 2.474 302 S HA -0.152 4.335 4.470 0.028 0.000 0.235 302 S C 1.745 176.282 174.600 -0.105 0.000 0.997 302 S CA 0.935 59.069 58.200 -0.110 0.000 0.949 302 S CB -1.260 61.873 63.200 -0.111 0.000 0.766 302 S HN 0.528 nan 8.310 nan 0.000 0.517 303 C N 2.406 121.653 119.300 -0.088 0.000 2.906 303 C HA 0.264 4.741 4.460 0.028 0.000 0.274 303 C C 2.732 177.637 174.990 -0.142 0.000 1.257 303 C CA 0.234 59.227 59.018 -0.040 0.000 1.695 303 C CB -1.292 26.484 27.740 0.061 0.000 1.958 303 C HN 0.831 nan 8.230 nan 0.000 0.619 304 T N -2.103 112.220 114.554 -0.385 0.000 3.051 304 T HA -0.071 4.296 4.350 0.028 0.000 0.269 304 T C 1.430 175.923 174.700 -0.346 0.000 1.127 304 T CA 1.444 63.036 62.100 -0.848 0.000 1.107 304 T CB -0.251 68.255 68.868 -0.603 0.000 0.898 304 T HN 0.385 nan 8.240 nan 0.000 0.517 305 S N -0.014 115.611 115.700 -0.125 0.000 2.556 305 S HA 0.132 4.619 4.470 0.028 0.000 0.216 305 S C 0.504 175.135 174.600 0.052 0.000 0.970 305 S CA -0.594 57.596 58.200 -0.017 0.000 0.912 305 S CB -0.343 62.828 63.200 -0.048 0.000 0.790 305 S HN 0.643 nan 8.310 nan 0.000 0.504 306 H N 3.207 122.275 119.070 -0.003 0.000 2.897 306 H HA 0.027 4.597 4.556 0.023 0.000 0.347 306 H C 1.432 176.806 175.328 0.077 0.000 1.068 306 H CA 0.843 56.914 56.048 0.037 0.000 1.426 306 H CB 0.714 30.516 29.762 0.066 0.000 1.410 306 H HN 0.266 nan 8.280 nan 0.000 0.597 307 K N 3.254 123.690 120.400 0.060 0.000 2.152 307 K HA -0.150 4.187 4.320 0.028 0.000 0.206 307 K C 0.107 176.801 176.600 0.156 0.000 1.048 307 K CA 2.002 58.340 56.287 0.085 0.000 0.933 307 K CB 0.225 32.711 32.500 -0.023 0.000 0.721 307 K HN 0.454 nan 8.250 nan 0.000 0.447 308 D N -0.083 120.461 120.400 0.240 0.000 2.368 308 D HA -0.021 4.636 4.640 0.028 0.000 0.218 308 D C -0.523 175.749 176.300 -0.047 0.000 1.112 308 D CA -0.252 53.790 54.000 0.070 0.000 0.834 308 D CB -0.233 40.583 40.800 0.027 0.000 0.953 308 D HN 0.218 nan 8.370 nan 0.000 0.505 309 Y N 3.518 123.760 120.300 -0.096 0.000 2.721 309 Y HA 0.005 4.570 4.550 0.024 0.000 0.329 309 Y C -1.301 174.339 175.900 -0.433 0.000 1.211 309 Y CA -1.101 56.816 58.100 -0.305 0.000 1.512 309 Y CB 0.975 39.240 38.460 -0.325 0.000 1.249 309 Y HN -0.067 nan 8.280 nan 0.000 0.549 310 P HA -0.024 nan 4.420 nan 0.000 0.240 310 P C -0.077 176.860 177.300 -0.606 0.000 1.190 310 P CA 0.889 63.484 63.100 -0.842 0.000 0.781 310 P CB 0.228 31.376 31.700 -0.919 0.000 0.931 311 F N -1.195 118.346 119.950 -0.681 0.000 2.708 311 F HA 0.245 4.793 4.527 0.034 0.000 0.300 311 F C 1.996 177.826 175.800 0.050 0.000 1.118 311 F CA -0.800 57.050 58.000 -0.249 0.000 1.307 311 F CB -0.845 38.036 39.000 -0.197 0.000 0.986 311 F HN -0.050 nan 8.300 nan 0.000 0.522 312 H N 0.240 119.494 119.070 0.307 0.000 2.294 312 H HA -0.039 4.532 4.556 0.026 0.000 0.306 312 H C 0.922 176.351 175.328 0.168 0.000 1.065 312 H CA 0.707 56.910 56.048 0.258 0.000 1.343 312 H CB -0.540 29.349 29.762 0.212 0.000 1.396 312 H HN 0.303 nan 8.280 nan 0.000 0.506 313 E N 2.061 122.411 120.200 0.251 0.000 2.604 313 E HA -0.165 4.201 4.350 0.028 0.000 0.267 313 E C 1.308 178.002 176.600 0.156 0.000 0.970 313 E CA 0.250 56.734 56.400 0.140 0.000 0.956 313 E CB 0.694 30.421 29.700 0.045 0.000 0.939 313 E HN 0.513 nan 8.360 nan 0.000 0.465 314 E N 3.382 123.675 120.200 0.154 0.000 2.110 314 E HA -0.149 4.218 4.350 0.028 0.000 0.193 314 E C 0.213 176.990 176.600 0.294 0.000 0.988 314 E CA 1.302 57.828 56.400 0.210 0.000 0.804 314 E CB -0.035 29.802 29.700 0.228 0.000 0.745 314 E HN 0.455 nan 8.360 nan 0.000 0.458 315 F N 0.000 119.996 119.950 0.076 0.000 2.286 315 F HA 0.000 4.546 4.527 0.031 0.000 0.279 315 F CA 0.000 58.040 58.000 0.066 0.000 1.383 315 F CB 0.000 39.003 39.000 0.005 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574