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 1za6_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VVKPGASVKI ScKASGYTFT DHAIHWVKQN PGQRLEWIGY DATA SEQUENCE FSPGNDDFKY NERFKGKATL TADTSASTAY VELSSLRSED TAVYFcTRSL DATA SEQUENCE NMAYWGQGTL VTVSSASTKG PSVFPLAPSS KSTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS LGTQTYIcNV DATA SEQUENCE NHKPSNTKVD KKVEPKSCXX XXXXXXXXXX XXXXXXXXQP REPQVYTLPP DATA SEQUENCE SRDELTKNQV SLTcLVKGFY PSDIAVEWES NGQPENNYKT TPPVLDSDGS DATA SEQUENCE FFLYSKLTVD KSRWQQGNVF ScSVMHEALH NHYTQKSLSL SPGK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.017 176.000 0.029 0.000 1.003 1 Q CA 0.000 55.827 55.803 0.039 0.000 1.022 1 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 2 V N 3.067 122.978 119.914 -0.005 0.000 2.540 2 V HA 0.249 4.368 4.120 -0.000 0.000 0.297 2 V C -0.225 175.857 176.094 -0.020 0.000 1.024 2 V CA 0.842 63.072 62.300 -0.117 0.000 1.105 2 V CB 1.030 32.467 31.823 -0.642 0.000 0.938 2 V HN 0.323 nan 8.190 nan 0.000 0.482 3 Q N 4.533 124.345 119.800 0.021 0.000 2.281 3 Q HA 0.524 4.864 4.340 -0.000 0.000 0.263 3 Q C -1.591 174.441 176.000 0.053 0.000 0.989 3 Q CA -0.321 55.515 55.803 0.055 0.000 0.852 3 Q CB 1.812 30.576 28.738 0.045 0.000 1.337 3 Q HN 0.703 nan 8.270 nan 0.000 0.418 4 L N 3.865 125.130 121.223 0.070 0.000 2.280 4 L HA 0.682 5.022 4.340 -0.000 0.000 0.287 4 L C -0.812 176.089 176.870 0.051 0.000 1.023 4 L CA -1.116 53.752 54.840 0.048 0.000 0.819 4 L CB 1.575 43.665 42.059 0.052 0.000 1.212 4 L HN 0.390 nan 8.230 nan 0.000 0.420 5 V N 3.614 123.538 119.914 0.017 0.000 2.326 5 V HA 0.299 4.419 4.120 -0.000 0.000 0.281 5 V C 0.118 176.227 176.094 0.025 0.000 1.015 5 V CA -0.709 61.607 62.300 0.027 0.000 0.823 5 V CB 1.254 33.081 31.823 0.006 0.000 1.009 5 V HN 0.769 nan 8.190 nan 0.000 0.436 6 Q N 1.817 121.654 119.800 0.062 0.000 2.316 6 Q HA 0.468 4.808 4.340 -0.000 0.000 0.215 6 Q C 0.671 176.705 176.000 0.056 0.000 1.020 6 Q CA -0.382 55.471 55.803 0.083 0.000 0.970 6 Q CB 1.039 29.860 28.738 0.138 0.000 1.187 6 Q HN 0.869 nan 8.270 nan 0.000 0.546 7 S N -0.733 115.005 115.700 0.064 0.000 2.645 7 S HA 0.479 4.949 4.470 -0.000 0.000 0.266 7 S C 0.349 174.967 174.600 0.031 0.000 1.258 7 S CA -0.575 57.648 58.200 0.038 0.000 0.990 7 S CB 0.806 64.030 63.200 0.040 0.000 0.967 7 S HN 0.682 nan 8.310 nan 0.000 0.556 8 G N -0.150 108.656 108.800 0.011 0.000 2.527 8 G HA2 0.518 4.478 3.960 -0.000 0.000 0.248 8 G HA3 0.518 4.478 3.960 -0.000 0.000 0.248 8 G C 0.255 175.150 174.900 -0.010 0.000 1.231 8 G CA -0.417 44.680 45.100 -0.005 0.000 0.838 8 G HN 1.185 nan 8.290 nan 0.000 0.570 9 A N 0.863 123.670 122.820 -0.022 0.000 2.466 9 A HA 0.572 4.892 4.320 -0.000 0.000 0.238 9 A C 0.513 178.078 177.584 -0.033 0.000 1.074 9 A CA 0.482 52.507 52.037 -0.021 0.000 0.774 9 A CB 0.120 19.102 19.000 -0.031 0.000 1.015 9 A HN 1.031 nan 8.150 nan 0.000 0.498 10 E N -0.506 119.683 120.200 -0.018 0.000 2.396 10 E HA 0.471 4.821 4.350 -0.000 0.000 0.280 10 E C -1.317 175.288 176.600 0.008 0.000 1.065 10 E CA -0.923 55.468 56.400 -0.014 0.000 0.831 10 E CB 1.159 30.854 29.700 -0.008 0.000 1.272 10 E HN 0.869 nan 8.360 nan 0.000 0.443 11 V N 1.207 121.142 119.914 0.035 0.000 2.785 11 V HA 0.645 4.765 4.120 -0.000 0.000 0.300 11 V C -0.965 175.168 176.094 0.065 0.000 1.062 11 V CA -0.144 62.206 62.300 0.083 0.000 1.029 11 V CB 1.442 33.384 31.823 0.198 0.000 1.024 11 V HN 0.570 nan 8.190 nan 0.000 0.477 12 V N 5.991 125.946 119.914 0.068 0.000 2.668 12 V HA 0.452 4.572 4.120 -0.000 0.000 0.304 12 V C -0.246 175.873 176.094 0.042 0.000 1.071 12 V CA -1.141 61.182 62.300 0.039 0.000 0.894 12 V CB 1.858 33.691 31.823 0.017 0.000 1.008 12 V HN 0.907 nan 8.190 nan 0.000 0.425 13 K N 3.952 124.369 120.400 0.028 0.000 2.485 13 K HA 0.202 4.521 4.320 -0.000 0.000 0.277 13 K C -2.522 174.088 176.600 0.016 0.000 0.990 13 K CA -1.428 54.871 56.287 0.021 0.000 0.994 13 K CB 0.491 32.997 32.500 0.009 0.000 0.906 13 K HN 0.331 nan 8.250 nan 0.000 0.488 14 P HA -0.013 nan 4.420 nan 0.000 0.267 14 P C 0.691 177.994 177.300 0.004 0.000 1.205 14 P CA 0.834 63.943 63.100 0.014 0.000 0.765 14 P CB 0.531 32.239 31.700 0.013 0.000 0.828 15 G N 1.997 110.798 108.800 0.001 0.000 2.258 15 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.233 15 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.233 15 G C 0.505 175.397 174.900 -0.013 0.000 1.006 15 G CA 0.067 45.163 45.100 -0.007 0.000 0.620 15 G HN 0.829 nan 8.290 nan 0.000 0.511 16 A N 0.025 122.838 122.820 -0.011 0.000 2.259 16 A HA 0.849 5.169 4.320 -0.000 0.000 0.278 16 A C 0.700 178.267 177.584 -0.029 0.000 1.107 16 A CA 1.003 53.029 52.037 -0.019 0.000 0.828 16 A CB 0.743 19.735 19.000 -0.013 0.000 1.111 16 A HN 1.051 nan 8.150 nan 0.000 0.498 17 S N -1.954 113.722 115.700 -0.040 0.000 2.704 17 S HA 0.707 5.177 4.470 -0.000 0.000 0.305 17 S C -0.670 173.890 174.600 -0.066 0.000 1.107 17 S CA -0.413 57.751 58.200 -0.059 0.000 0.993 17 S CB 1.637 64.797 63.200 -0.067 0.000 1.110 17 S HN 1.346 nan 8.310 nan 0.000 0.534 18 V N 0.767 120.624 119.914 -0.095 0.000 3.147 18 V HA 0.694 4.814 4.120 -0.000 0.000 0.306 18 V C -1.868 174.149 176.094 -0.128 0.000 1.209 18 V CA -0.703 61.538 62.300 -0.098 0.000 1.023 18 V CB 2.245 34.008 31.823 -0.100 0.000 1.059 18 V HN 0.825 nan 8.190 nan 0.000 0.435 19 K N 5.316 125.655 120.400 -0.102 0.000 2.675 19 K HA 0.528 4.848 4.320 -0.000 0.000 0.224 19 K C -0.877 175.698 176.600 -0.042 0.000 1.003 19 K CA -0.517 55.712 56.287 -0.097 0.000 1.034 19 K CB 0.888 33.343 32.500 -0.074 0.000 1.218 19 K HN 0.712 nan 8.250 nan 0.000 0.507 20 I N 2.265 122.763 120.570 -0.120 0.000 2.779 20 I HA 0.063 4.233 4.170 -0.000 0.000 0.285 20 I C 0.687 176.807 176.117 0.006 0.000 1.134 20 I CA -0.086 61.180 61.300 -0.058 0.000 1.398 20 I CB 1.212 39.155 38.000 -0.094 0.000 1.404 20 I HN 0.548 nan 8.210 nan 0.000 0.587 21 S N 3.769 119.505 115.700 0.061 0.000 2.638 21 S HA 0.626 5.096 4.470 -0.000 0.000 0.302 21 S C -0.871 173.788 174.600 0.097 0.000 1.096 21 S CA -0.813 57.348 58.200 -0.066 0.000 0.953 21 S CB 2.034 65.133 63.200 -0.168 0.000 1.107 21 S HN 0.774 nan 8.310 nan 0.000 0.503 22 c N 1.959 120.543 118.600 -0.026 0.000 2.660 22 c HA 0.659 5.229 4.570 -0.000 0.000 0.336 22 c C -0.729 173.267 174.090 -0.157 0.000 1.058 22 c CA -0.542 55.782 56.329 -0.008 0.000 1.368 22 c CB -0.253 42.270 42.510 0.020 0.000 1.884 22 c HN 1.031 nan 8.230 nan 0.000 0.454 23 K N 4.263 124.573 120.400 -0.148 0.000 2.250 23 K HA 0.671 4.991 4.320 -0.000 0.000 0.280 23 K C 0.207 176.686 176.600 -0.201 0.000 1.098 23 K CA 0.114 56.274 56.287 -0.212 0.000 0.916 23 K CB 0.658 33.071 32.500 -0.145 0.000 1.209 23 K HN 0.805 nan 8.250 nan 0.000 0.461 24 A N 3.369 125.986 122.820 -0.338 0.000 2.354 24 A HA 0.567 4.887 4.320 -0.000 0.000 0.269 24 A C -0.644 176.787 177.584 -0.255 0.000 1.109 24 A CA -0.235 51.661 52.037 -0.235 0.000 0.800 24 A CB 0.308 19.144 19.000 -0.273 0.000 1.045 24 A HN 0.844 nan 8.150 nan 0.000 0.489 25 S N 0.165 115.803 115.700 -0.103 0.000 2.533 25 S HA 0.700 5.170 4.470 -0.000 0.000 0.271 25 S C 0.214 174.828 174.600 0.023 0.000 1.143 25 S CA -0.002 58.144 58.200 -0.090 0.000 0.891 25 S CB 1.245 64.409 63.200 -0.060 0.000 1.105 25 S HN 2.569 nan 8.310 nan 0.000 0.468 26 G N 0.406 109.209 108.800 0.005 0.000 2.144 26 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.218 26 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.218 26 G C -0.355 174.647 174.900 0.172 0.000 0.988 26 G CA 0.707 45.850 45.100 0.071 0.000 0.659 26 G HN 2.227 nan 8.290 nan 0.000 0.522 27 Y N -2.569 117.707 120.300 -0.039 0.000 2.774 27 Y HA 0.633 5.182 4.550 -0.000 0.000 0.346 27 Y C -0.212 175.722 175.900 0.057 0.000 1.222 27 Y CA -0.886 57.210 58.100 -0.006 0.000 1.088 27 Y CB 0.162 38.593 38.460 -0.050 0.000 1.354 27 Y HN 0.248 nan 8.280 nan 0.000 0.455 28 T N 3.796 118.382 114.554 0.053 0.000 2.743 28 T HA 0.113 4.463 4.350 -0.000 0.000 0.290 28 T C 0.854 175.530 174.700 -0.039 0.000 0.908 28 T CA 0.003 62.101 62.100 -0.003 0.000 1.092 28 T CB -0.245 68.676 68.868 0.088 0.000 0.882 28 T HN 0.712 nan 8.240 nan 0.000 0.531 29 F N 3.245 122.974 119.950 -0.369 0.000 2.111 29 F HA -0.277 4.250 4.527 -0.000 0.000 0.300 29 F C 2.438 178.247 175.800 0.015 0.000 1.088 29 F CA 1.363 59.191 58.000 -0.286 0.000 1.243 29 F CB -0.036 38.865 39.000 -0.165 0.000 0.996 29 F HN 0.589 nan 8.300 nan 0.000 0.483 30 T N -3.119 111.431 114.554 -0.006 0.000 3.284 30 T HA -0.026 4.324 4.350 -0.000 0.000 0.252 30 T C 0.871 175.564 174.700 -0.011 0.000 1.144 30 T CA 0.552 62.601 62.100 -0.085 0.000 1.021 30 T CB -0.305 68.540 68.868 -0.038 0.000 0.984 30 T HN 0.231 nan 8.240 nan 0.000 0.545 31 D N 0.670 121.136 120.400 0.110 0.000 2.277 31 D HA 0.130 4.770 4.640 -0.000 0.000 0.209 31 D C 0.081 176.252 176.300 -0.215 0.000 0.970 31 D CA 0.764 54.773 54.000 0.016 0.000 0.874 31 D CB 0.296 41.218 40.800 0.204 0.000 0.982 31 D HN 0.567 nan 8.370 nan 0.000 0.504 32 H N -1.152 117.995 119.070 0.129 0.000 2.895 32 H HA 0.670 5.226 4.556 -0.000 0.000 0.373 32 H C -0.551 174.813 175.328 0.059 0.000 1.174 32 H CA -0.926 55.160 56.048 0.064 0.000 1.144 32 H CB 1.663 31.445 29.762 0.032 0.000 1.793 32 H HN -0.105 nan 8.280 nan 0.000 0.551 33 A N 2.238 125.144 122.820 0.143 0.000 2.322 33 A HA 0.474 4.794 4.320 -0.000 0.000 0.269 33 A C -0.441 177.269 177.584 0.210 0.000 1.094 33 A CA -0.448 51.668 52.037 0.132 0.000 0.807 33 A CB 0.169 19.149 19.000 -0.033 0.000 1.047 33 A HN 0.517 nan 8.150 nan 0.000 0.487 34 I N 2.141 122.860 120.570 0.248 0.000 2.336 34 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 34 I C -0.260 175.920 176.117 0.105 0.000 0.991 34 I CA -0.201 61.191 61.300 0.154 0.000 1.227 34 I CB 0.447 38.528 38.000 0.135 0.000 1.366 34 I HN 0.607 nan 8.210 nan 0.000 0.466 35 H N 4.458 123.465 119.070 -0.105 0.000 2.502 35 H HA 0.475 5.031 4.556 -0.000 0.000 0.338 35 H C -1.153 173.981 175.328 -0.322 0.000 1.155 35 H CA -0.177 55.888 56.048 0.028 0.000 1.237 35 H CB 1.188 31.066 29.762 0.193 0.000 1.534 35 H HN 0.459 nan 8.280 nan 0.000 0.523 36 W N 1.389 122.745 121.300 0.093 0.000 2.632 36 W HA 0.601 5.261 4.660 -0.000 0.000 0.328 36 W C -1.005 175.501 176.519 -0.022 0.000 1.044 36 W CA -0.621 56.728 57.345 0.008 0.000 1.225 36 W CB 1.522 30.938 29.460 -0.073 0.000 1.396 36 W HN 0.214 nan 8.180 nan 0.000 0.499 37 V N 3.753 123.831 119.914 0.274 0.000 2.569 37 V HA 0.295 4.415 4.120 -0.000 0.000 0.301 37 V C -0.234 176.028 176.094 0.280 0.000 1.044 37 V CA -1.485 60.974 62.300 0.265 0.000 0.874 37 V CB 1.578 33.604 31.823 0.340 0.000 1.002 37 V HN 0.456 nan 8.190 nan 0.000 0.424 38 K N 4.292 124.747 120.400 0.091 0.000 2.118 38 K HA 0.588 4.908 4.320 -0.000 0.000 0.267 38 K C -0.555 176.073 176.600 0.047 0.000 0.991 38 K CA -0.494 55.725 56.287 -0.113 0.000 0.916 38 K CB 1.368 33.782 32.500 -0.144 0.000 1.041 38 K HN 0.731 nan 8.250 nan 0.000 0.455 39 Q N 3.460 123.236 119.800 -0.039 0.000 2.397 39 Q HA 0.221 4.561 4.340 -0.000 0.000 0.260 39 Q C -1.464 174.537 176.000 0.002 0.000 1.002 39 Q CA -0.646 55.203 55.803 0.078 0.000 0.716 39 Q CB 0.822 29.692 28.738 0.220 0.000 1.258 39 Q HN 0.678 nan 8.270 nan 0.000 0.477 40 N N 4.612 123.333 118.700 0.035 0.000 2.374 40 N HA 0.050 4.790 4.740 -0.000 0.000 0.241 40 N C -2.289 173.242 175.510 0.034 0.000 1.262 40 N CA -0.600 52.471 53.050 0.034 0.000 0.880 40 N CB 0.322 38.846 38.487 0.063 0.000 1.105 40 N HN 0.478 nan 8.380 nan 0.000 0.438 41 P HA -0.267 nan 4.420 nan 0.000 0.029 41 P C 0.718 178.036 177.300 0.030 0.000 0.582 41 P CA 1.497 64.615 63.100 0.030 0.000 1.014 41 P CB -0.844 30.880 31.700 0.040 0.000 1.832 42 G N -0.013 108.806 108.800 0.032 0.000 2.420 42 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.221 42 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.221 42 G C 0.597 175.520 174.900 0.038 0.000 1.117 42 G CA 0.416 45.536 45.100 0.033 0.000 0.657 42 G HN 0.597 nan 8.290 nan 0.000 0.512 43 Q N 1.189 121.013 119.800 0.039 0.000 2.985 43 Q HA 0.273 4.613 4.340 -0.000 0.000 0.318 43 Q C 1.089 177.123 176.000 0.057 0.000 1.148 43 Q CA 0.008 55.836 55.803 0.041 0.000 0.375 43 Q CB -0.524 28.237 28.738 0.039 0.000 5.543 43 Q HN 0.503 nan 8.270 nan 0.000 0.322 44 R N 0.903 121.441 120.500 0.063 0.000 2.669 44 R HA -0.093 4.247 4.340 -0.000 0.000 0.283 44 R C -0.631 175.737 176.300 0.113 0.000 0.851 44 R CA 0.330 56.481 56.100 0.084 0.000 1.126 44 R CB -0.440 29.912 30.300 0.086 0.000 0.883 44 R HN 0.400 nan 8.270 nan 0.000 0.418 45 L N 5.158 126.459 121.223 0.130 0.000 2.295 45 L HA 0.354 4.694 4.340 -0.000 0.000 0.285 45 L C -0.006 176.994 176.870 0.216 0.000 1.035 45 L CA -0.282 54.663 54.840 0.176 0.000 0.806 45 L CB 1.626 43.787 42.059 0.171 0.000 1.214 45 L HN 0.618 nan 8.230 nan 0.000 0.426 46 E N 2.343 122.699 120.200 0.260 0.000 2.272 46 E HA 0.154 4.504 4.350 -0.000 0.000 0.269 46 E C -1.703 175.096 176.600 0.332 0.000 0.877 46 E CA -0.743 55.858 56.400 0.335 0.000 0.755 46 E CB 2.532 32.496 29.700 0.440 0.000 1.192 46 E HN 0.439 nan 8.360 nan 0.000 0.422 47 W N 5.576 126.985 121.300 0.181 0.000 2.322 47 W HA 0.314 4.974 4.660 -0.000 0.000 0.307 47 W C -0.171 176.386 176.519 0.063 0.000 1.220 47 W CA -0.285 57.138 57.345 0.130 0.000 1.210 47 W CB 0.416 29.972 29.460 0.160 0.000 1.223 47 W HN 0.633 nan 8.180 nan 0.000 0.511 48 I N 5.108 125.279 120.570 -0.665 0.000 2.400 48 I HA 0.248 4.418 4.170 -0.000 0.000 0.248 48 I C 1.431 176.855 176.117 -1.155 0.000 1.109 48 I CA 1.173 61.870 61.300 -1.006 0.000 1.425 48 I CB -0.553 36.903 38.000 -0.906 0.000 1.094 48 I HN 0.661 nan 8.210 nan 0.000 0.425 49 G N -0.259 107.599 108.800 -1.569 0.000 2.359 49 G HA2 0.222 4.182 3.960 -0.000 0.000 0.293 49 G HA3 0.222 4.182 3.960 -0.000 0.000 0.293 49 G C -1.890 172.824 174.900 -0.311 0.000 1.300 49 G CA -0.420 43.896 45.100 -1.307 0.000 0.888 49 G HN 0.167 nan 8.290 nan 0.000 0.541 50 Y N -1.416 118.781 120.300 -0.171 0.000 2.615 50 Y HA 0.880 5.430 4.550 -0.000 0.000 0.341 50 Y C -1.577 174.321 175.900 -0.003 0.000 1.089 50 Y CA -2.164 55.844 58.100 -0.152 0.000 1.049 50 Y CB 2.112 40.122 38.460 -0.750 0.000 1.296 50 Y HN 1.019 nan 8.280 nan 0.000 0.470 51 F N 2.049 122.061 119.950 0.103 0.000 2.561 51 F HA 0.555 5.082 4.527 -0.000 0.000 0.313 51 F C -1.030 174.928 175.800 0.264 0.000 1.126 51 F CA -0.671 57.377 58.000 0.080 0.000 0.918 51 F CB 2.030 41.093 39.000 0.105 0.000 1.199 51 F HN 0.690 nan 8.300 nan 0.000 0.444 52 S N 8.525 124.137 115.700 -0.147 0.000 2.434 52 S HA 0.485 4.955 4.470 -0.000 0.000 0.318 52 S C -2.757 171.808 174.600 -0.059 0.000 1.062 52 S CA -1.740 56.473 58.200 0.021 0.000 1.116 52 S CB 0.384 63.624 63.200 0.067 0.000 0.977 52 S HN 0.440 nan 8.310 nan 0.000 0.480 53 P HA 0.296 nan 4.420 nan 0.000 0.264 53 P C 0.980 178.222 177.300 -0.096 0.000 1.193 53 P CA 0.887 63.968 63.100 -0.030 0.000 0.763 53 P CB 0.814 32.058 31.700 -0.759 0.000 0.810 54 G N 4.302 113.096 108.800 -0.011 0.000 2.793 54 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.197 54 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.197 54 G C 0.685 175.580 174.900 -0.008 0.000 2.112 54 G CA 0.238 45.325 45.100 -0.021 0.000 1.556 54 G HN 0.599 nan 8.290 nan 0.000 0.534 55 N N 1.904 120.580 118.700 -0.039 0.000 2.280 55 N HA 0.159 4.899 4.740 -0.000 0.000 0.192 55 N C 0.424 175.896 175.510 -0.063 0.000 1.109 55 N CA 1.133 54.158 53.050 -0.042 0.000 0.855 55 N CB -0.103 38.350 38.487 -0.057 0.000 0.974 55 N HN 0.513 nan 8.380 nan 0.000 0.482 56 D N -0.009 120.333 120.400 -0.096 0.000 2.983 56 D HA -0.223 4.417 4.640 -0.000 0.000 0.225 56 D C -0.654 175.456 176.300 -0.317 0.000 1.174 56 D CA 1.340 55.234 54.000 -0.177 0.000 0.831 56 D CB -1.329 39.548 40.800 0.128 0.000 1.104 56 D HN 0.639 nan 8.370 nan 0.000 0.421 57 D N -0.223 119.978 120.400 -0.332 0.000 2.341 57 D HA 0.411 5.051 4.640 -0.000 0.000 0.245 57 D C -0.134 175.881 176.300 -0.475 0.000 1.106 57 D CA -0.178 53.615 54.000 -0.346 0.000 0.905 57 D CB 0.458 41.140 40.800 -0.198 0.000 1.202 57 D HN 0.118 nan 8.370 nan 0.000 0.426 58 F N -0.545 119.136 119.950 -0.448 0.000 2.645 58 F HA 0.632 5.159 4.527 -0.000 0.000 0.310 58 F C -1.252 174.219 175.800 -0.549 0.000 1.102 58 F CA -1.114 56.489 58.000 -0.662 0.000 0.952 58 F CB 1.359 40.121 39.000 -0.397 0.000 1.326 58 F HN 0.099 nan 8.300 nan 0.000 0.456 59 K N 1.828 121.854 120.400 -0.622 0.000 2.501 59 K HA 0.468 4.788 4.320 -0.000 0.000 0.252 59 K C -2.165 174.329 176.600 -0.177 0.000 0.934 59 K CA -0.826 55.352 56.287 -0.183 0.000 0.797 59 K CB 2.945 35.455 32.500 0.016 0.000 1.270 59 K HN 0.773 nan 8.250 nan 0.000 0.431 60 Y N 0.542 120.891 120.300 0.082 0.000 2.468 60 Y HA 0.212 4.762 4.550 -0.000 0.000 0.342 60 Y C 0.426 176.339 175.900 0.021 0.000 1.021 60 Y CA -0.892 57.186 58.100 -0.038 0.000 1.079 60 Y CB 1.578 40.063 38.460 0.042 0.000 1.226 60 Y HN 0.516 nan 8.280 nan 0.000 0.460 61 N N 2.104 120.803 118.700 -0.001 0.000 2.442 61 N HA -0.028 4.712 4.740 -0.000 0.000 0.265 61 N C 0.882 176.577 175.510 0.309 0.000 1.138 61 N CA 0.232 53.450 53.050 0.280 0.000 0.956 61 N CB 1.166 39.822 38.487 0.282 0.000 1.067 61 N HN 0.823 nan 8.380 nan 0.000 0.474 62 E N 3.555 123.916 120.200 0.269 0.000 2.169 62 E HA -0.260 4.090 4.350 -0.000 0.000 0.202 62 E C 1.560 178.226 176.600 0.110 0.000 1.016 62 E CA 1.602 58.104 56.400 0.170 0.000 0.817 62 E CB 0.095 29.880 29.700 0.141 0.000 0.736 62 E HN 0.623 nan 8.360 nan 0.000 0.462 63 R N -1.222 119.345 120.500 0.111 0.000 2.083 63 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 63 R C 1.751 177.917 176.300 -0.223 0.000 1.137 63 R CA 1.752 57.808 56.100 -0.073 0.000 0.951 63 R CB -0.331 29.895 30.300 -0.124 0.000 0.851 63 R HN 0.254 nan 8.270 nan 0.000 0.434 64 F N 0.965 120.962 119.950 0.079 0.000 2.811 64 F HA 0.087 4.614 4.527 -0.000 0.000 0.301 64 F C 0.604 176.430 175.800 0.043 0.000 1.151 64 F CA 0.357 58.399 58.000 0.071 0.000 1.412 64 F CB 0.025 39.073 39.000 0.081 0.000 1.113 64 F HN -0.280 nan 8.300 nan 0.000 0.579 65 K N 0.675 121.142 120.400 0.112 0.000 2.436 65 K HA 0.221 4.541 4.320 -0.000 0.000 0.282 65 K C 1.179 177.734 176.600 -0.075 0.000 1.044 65 K CA 0.852 57.110 56.287 -0.049 0.000 1.028 65 K CB 0.051 32.523 32.500 -0.046 0.000 0.919 65 K HN 0.378 nan 8.250 nan 0.000 0.474 66 G N 2.421 111.143 108.800 -0.131 0.000 2.157 66 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 66 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 66 G C 0.823 175.692 174.900 -0.051 0.000 0.979 66 G CA 0.153 45.196 45.100 -0.095 0.000 0.650 66 G HN 0.558 nan 8.290 nan 0.000 0.529 67 K N -0.490 119.908 120.400 -0.004 0.000 2.504 67 K HA 0.637 4.957 4.320 -0.000 0.000 0.203 67 K C 1.003 177.641 176.600 0.062 0.000 1.350 67 K CA 1.134 57.442 56.287 0.034 0.000 0.953 67 K CB 0.728 33.265 32.500 0.062 0.000 1.243 67 K HN 0.910 nan 8.250 nan 0.000 0.534 68 A N 0.490 123.376 122.820 0.110 0.000 2.356 68 A HA 0.717 5.037 4.320 -0.000 0.000 0.323 68 A C -0.987 176.654 177.584 0.096 0.000 1.119 68 A CA -0.332 51.760 52.037 0.092 0.000 0.790 68 A CB 1.378 20.477 19.000 0.165 0.000 1.273 68 A HN 0.014 nan 8.150 nan 0.000 0.452 69 T N 2.717 117.279 114.554 0.014 0.000 3.066 69 T HA 0.393 4.743 4.350 -0.000 0.000 0.318 69 T C -0.904 173.756 174.700 -0.066 0.000 0.979 69 T CA -0.415 61.701 62.100 0.026 0.000 1.025 69 T CB 0.377 69.199 68.868 -0.076 0.000 1.002 69 T HN 0.368 nan 8.240 nan 0.000 0.453 70 L N 4.226 125.450 121.223 0.002 0.000 2.371 70 L HA 0.733 5.073 4.340 -0.000 0.000 0.272 70 L C 1.041 177.806 176.870 -0.175 0.000 1.124 70 L CA 0.216 54.986 54.840 -0.116 0.000 0.816 70 L CB 0.384 42.404 42.059 -0.065 0.000 1.129 70 L HN 0.903 nan 8.230 nan 0.000 0.448 71 T N -0.567 113.740 114.554 -0.411 0.000 2.762 71 T HA 0.943 5.293 4.350 -0.000 0.000 0.301 71 T C -0.942 173.324 174.700 -0.724 0.000 1.299 71 T CA -0.670 60.995 62.100 -0.726 0.000 1.005 71 T CB 2.072 70.746 68.868 -0.324 0.000 1.377 71 T HN 0.825 nan 8.240 nan 0.000 0.504 72 A N 0.300 122.772 122.820 -0.580 0.000 2.605 72 A HA 0.709 5.029 4.320 -0.000 0.000 0.294 72 A C -2.109 175.569 177.584 0.156 0.000 1.062 72 A CA -0.673 51.333 52.037 -0.052 0.000 0.682 72 A CB 1.895 20.829 19.000 -0.110 0.000 1.278 72 A HN 0.859 nan 8.150 nan 0.000 0.410 73 D N 1.339 121.961 120.400 0.370 0.000 2.420 73 D HA 0.424 5.064 4.640 -0.000 0.000 0.255 73 D C 1.062 177.567 176.300 0.341 0.000 1.185 73 D CA 0.209 54.378 54.000 0.281 0.000 0.904 73 D CB 1.060 42.011 40.800 0.252 0.000 1.102 73 D HN 0.342 nan 8.370 nan 0.000 0.534 74 T N 0.980 115.733 114.554 0.332 0.000 2.635 74 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 74 T C 1.985 176.831 174.700 0.244 0.000 1.040 74 T CA 2.145 64.477 62.100 0.386 0.000 1.156 74 T CB -0.215 68.790 68.868 0.229 0.000 0.863 74 T HN 0.556 nan 8.240 nan 0.000 0.430 75 S N 2.415 118.205 115.700 0.149 0.000 2.380 75 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 75 S C 2.379 177.014 174.600 0.058 0.000 1.043 75 S CA 1.283 59.535 58.200 0.088 0.000 1.038 75 S CB -0.830 62.409 63.200 0.065 0.000 0.872 75 S HN 0.598 nan 8.310 nan 0.000 0.456 76 A N 0.437 123.296 122.820 0.066 0.000 2.016 76 A HA 0.370 4.690 4.320 -0.000 0.000 0.217 76 A C 1.563 179.080 177.584 -0.112 0.000 1.162 76 A CA 1.138 53.180 52.037 0.009 0.000 0.662 76 A CB -0.749 18.290 19.000 0.065 0.000 0.812 76 A HN 1.157 nan 8.150 nan 0.000 0.450 77 S N -1.541 114.074 115.700 -0.141 0.000 3.695 77 S HA -0.130 4.340 4.470 -0.000 0.000 0.310 77 S C 0.065 173.974 174.600 -1.151 0.000 1.166 77 S CA 0.831 58.646 58.200 -0.642 0.000 0.882 77 S CB -1.925 61.019 63.200 -0.425 0.000 0.949 77 S HN 0.932 nan 8.310 nan 0.000 0.540 78 T N 1.287 115.489 114.554 -0.587 0.000 2.893 78 T HA 0.802 5.152 4.350 -0.000 0.000 0.291 78 T C -0.258 174.374 174.700 -0.114 0.000 1.028 78 T CA -0.039 61.788 62.100 -0.456 0.000 0.995 78 T CB 1.913 70.554 68.868 -0.379 0.000 1.051 78 T HN 0.800 nan 8.240 nan 0.000 0.470 79 A N 1.934 124.694 122.820 -0.101 0.000 2.337 79 A HA 0.862 5.182 4.320 -0.000 0.000 0.329 79 A C -1.620 175.940 177.584 -0.041 0.000 1.146 79 A CA -0.741 51.407 52.037 0.185 0.000 0.800 79 A CB 0.705 19.993 19.000 0.481 0.000 1.220 79 A HN 0.770 nan 8.150 nan 0.000 0.472 80 Y N -0.281 120.101 120.300 0.137 0.000 2.576 80 Y HA 0.656 5.205 4.550 -0.000 0.000 0.346 80 Y C -0.095 175.523 175.900 -0.470 0.000 1.018 80 Y CA -1.067 56.966 58.100 -0.112 0.000 1.050 80 Y CB 2.267 40.634 38.460 -0.156 0.000 1.280 80 Y HN 0.650 nan 8.280 nan 0.000 0.474 81 V N 1.526 121.058 119.914 -0.637 0.000 2.623 81 V HA 0.563 4.683 4.120 -0.000 0.000 0.304 81 V C -1.515 174.288 176.094 -0.486 0.000 1.054 81 V CA -0.444 61.361 62.300 -0.825 0.000 0.882 81 V CB 1.748 32.641 31.823 -1.549 0.000 1.002 81 V HN 0.908 nan 8.190 nan 0.000 0.424 82 E N 5.800 125.809 120.200 -0.319 0.000 2.165 82 E HA 0.576 4.926 4.350 -0.000 0.000 0.266 82 E C -1.593 174.885 176.600 -0.203 0.000 0.889 82 E CA -0.761 55.500 56.400 -0.233 0.000 0.756 82 E CB 1.745 31.340 29.700 -0.174 0.000 1.131 82 E HN 0.811 nan 8.360 nan 0.000 0.411 83 L N 4.147 125.241 121.223 -0.215 0.000 2.257 83 L HA 0.303 4.643 4.340 -0.000 0.000 0.290 83 L C 0.147 176.954 176.870 -0.104 0.000 1.044 83 L CA -0.471 54.269 54.840 -0.166 0.000 0.810 83 L CB 1.393 43.294 42.059 -0.263 0.000 1.193 83 L HN 0.527 nan 8.230 nan 0.000 0.425 84 S N 1.603 117.263 115.700 -0.067 0.000 2.585 84 S HA 0.325 4.795 4.470 -0.000 0.000 0.277 84 S C 0.548 175.128 174.600 -0.034 0.000 1.241 84 S CA -0.419 57.749 58.200 -0.054 0.000 1.041 84 S CB 1.571 64.739 63.200 -0.053 0.000 0.987 84 S HN 0.695 nan 8.310 nan 0.000 0.512 85 S N 1.896 117.577 115.700 -0.032 0.000 3.336 85 S HA -0.143 4.327 4.470 -0.000 0.000 0.362 85 S C 0.130 174.725 174.600 -0.008 0.000 0.941 85 S CA 0.003 58.191 58.200 -0.020 0.000 1.297 85 S CB -1.942 61.245 63.200 -0.021 0.000 0.915 85 S HN 0.673 nan 8.310 nan 0.000 0.527 86 L N 2.100 123.320 121.223 -0.005 0.000 2.490 86 L HA 0.319 4.659 4.340 -0.000 0.000 0.274 86 L C 0.905 177.790 176.870 0.025 0.000 1.201 86 L CA 0.180 55.029 54.840 0.015 0.000 0.869 86 L CB 0.307 42.375 42.059 0.014 0.000 1.123 86 L HN 0.382 nan 8.230 nan 0.000 0.484 87 R N 0.640 121.163 120.500 0.038 0.000 2.912 87 R HA 0.374 4.714 4.340 -0.000 0.000 0.262 87 R C 0.942 177.276 176.300 0.057 0.000 1.057 87 R CA -0.553 55.571 56.100 0.039 0.000 0.981 87 R CB 1.422 31.738 30.300 0.026 0.000 1.201 87 R HN 0.504 nan 8.270 nan 0.000 0.484 88 S N 1.213 116.945 115.700 0.053 0.000 2.407 88 S HA -0.306 4.164 4.470 -0.000 0.000 0.244 88 S C 1.303 175.949 174.600 0.076 0.000 1.077 88 S CA 2.263 60.501 58.200 0.064 0.000 1.159 88 S CB -0.360 62.871 63.200 0.052 0.000 1.045 88 S HN 0.771 nan 8.310 nan 0.000 0.438 89 E N 0.942 121.181 120.200 0.065 0.000 2.284 89 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 89 E C 0.741 177.405 176.600 0.107 0.000 1.008 89 E CA 1.560 58.003 56.400 0.071 0.000 0.829 89 E CB -0.440 29.290 29.700 0.049 0.000 0.744 89 E HN 0.515 nan 8.360 nan 0.000 0.491 90 D N 0.953 121.431 120.400 0.130 0.000 2.347 90 D HA -0.007 4.633 4.640 -0.000 0.000 0.213 90 D C 0.143 176.596 176.300 0.255 0.000 0.985 90 D CA 0.473 54.602 54.000 0.216 0.000 0.879 90 D CB 0.004 40.917 40.800 0.187 0.000 0.919 90 D HN 0.046 nan 8.370 nan 0.000 0.526 91 T N 1.628 116.284 114.554 0.170 0.000 2.792 91 T HA 0.376 4.726 4.350 -0.000 0.000 0.286 91 T C 0.230 175.006 174.700 0.127 0.000 0.970 91 T CA 0.172 62.366 62.100 0.155 0.000 1.187 91 T CB 0.487 69.425 68.868 0.116 0.000 0.915 91 T HN 0.175 nan 8.240 nan 0.000 0.529 92 A N 3.437 126.330 122.820 0.123 0.000 2.410 92 A HA 0.626 4.946 4.320 -0.000 0.000 0.300 92 A C -1.451 176.069 177.584 -0.106 0.000 1.077 92 A CA -0.761 51.253 52.037 -0.039 0.000 0.610 92 A CB 0.857 19.754 19.000 -0.172 0.000 1.371 92 A HN 0.526 nan 8.150 nan 0.000 0.510 93 V N 1.132 120.904 119.914 -0.237 0.000 2.347 93 V HA 0.447 4.567 4.120 -0.000 0.000 0.280 93 V C -1.316 174.516 176.094 -0.436 0.000 1.021 93 V CA -0.224 61.912 62.300 -0.274 0.000 0.847 93 V CB 0.560 32.180 31.823 -0.338 0.000 0.990 93 V HN 0.628 nan 8.190 nan 0.000 0.444 94 Y N 4.720 124.968 120.300 -0.087 0.000 2.327 94 Y HA 0.558 5.108 4.550 -0.000 0.000 0.336 94 Y C -0.162 175.781 175.900 0.072 0.000 1.035 94 Y CA -0.431 57.715 58.100 0.076 0.000 1.165 94 Y CB 0.844 39.384 38.460 0.133 0.000 1.181 94 Y HN 0.488 nan 8.280 nan 0.000 0.494 95 F N 2.725 122.890 119.950 0.358 0.000 2.469 95 F HA 0.518 5.045 4.527 -0.000 0.000 0.332 95 F C 0.156 175.994 175.800 0.063 0.000 1.103 95 F CA -1.358 56.823 58.000 0.302 0.000 0.979 95 F CB 1.040 40.337 39.000 0.494 0.000 1.137 95 F HN 0.574 nan 8.300 nan 0.000 0.463 96 c N 1.387 119.984 118.600 -0.005 0.000 2.358 96 c HA 0.957 5.527 4.570 -0.000 0.000 0.354 96 c C -0.033 173.775 174.090 -0.471 0.000 1.183 96 c CA -0.409 55.472 56.329 -0.746 0.000 2.150 96 c CB 1.120 42.845 42.510 -1.308 0.000 2.361 96 c HN 0.967 nan 8.230 nan 0.000 0.535 97 T N 0.639 114.827 114.554 -0.611 0.000 2.792 97 T HA 0.543 4.893 4.350 -0.000 0.000 0.303 97 T C -1.559 172.924 174.700 -0.363 0.000 1.310 97 T CA -0.557 61.157 62.100 -0.642 0.000 1.007 97 T CB 1.607 69.671 68.868 -1.340 0.000 1.335 97 T HN 1.065 nan 8.240 nan 0.000 0.504 98 R N 2.061 122.387 120.500 -0.289 0.000 2.437 98 R HA 0.575 4.915 4.340 -0.000 0.000 0.310 98 R C -0.462 175.742 176.300 -0.160 0.000 0.955 98 R CA 0.379 56.386 56.100 -0.156 0.000 0.851 98 R CB 1.004 31.161 30.300 -0.239 0.000 1.161 98 R HN 1.138 nan 8.270 nan 0.000 0.446 99 S N 2.698 118.397 115.700 -0.002 0.000 3.799 99 S HA -0.197 4.273 4.470 -0.000 0.000 0.726 99 S C 0.219 174.673 174.600 -0.243 0.000 1.480 99 S CA -0.008 58.196 58.200 0.007 0.000 1.488 99 S CB -0.308 62.930 63.200 0.063 0.000 0.408 99 S HN 0.633 nan 8.310 nan 0.000 0.868 100 L N 2.156 123.261 121.223 -0.196 0.000 2.478 100 L HA 0.296 4.636 4.340 -0.000 0.000 0.223 100 L C 1.114 177.839 176.870 -0.241 0.000 1.140 100 L CA 2.161 56.809 54.840 -0.321 0.000 0.842 100 L CB -1.332 40.613 42.059 -0.190 0.000 0.953 100 L HN 0.718 nan 8.230 nan 0.000 0.452 101 N N -0.019 118.586 118.700 -0.159 0.000 2.817 101 N HA 0.113 4.853 4.740 -0.000 0.000 0.234 101 N C -0.229 175.208 175.510 -0.122 0.000 1.066 101 N CA -0.092 52.893 53.050 -0.108 0.000 0.926 101 N CB 0.160 38.611 38.487 -0.058 0.000 1.176 101 N HN 0.062 nan 8.380 nan 0.000 0.506 102 M N 2.513 122.027 119.600 -0.143 0.000 3.705 102 M HA 0.094 4.574 4.480 -0.000 0.000 0.191 102 M C 1.155 177.470 176.300 0.024 0.000 1.570 102 M CA -0.155 55.053 55.300 -0.152 0.000 1.714 102 M CB -0.285 32.207 32.600 -0.179 0.000 1.148 102 M HN 0.582 nan 8.290 nan 0.000 0.547 103 A N 0.534 123.339 122.820 -0.025 0.000 1.873 103 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 103 A C 0.402 177.873 177.584 -0.187 0.000 1.186 103 A CA 1.195 53.161 52.037 -0.118 0.000 0.616 103 A CB -0.020 18.898 19.000 -0.136 0.000 0.823 103 A HN 0.572 nan 8.150 nan 0.000 0.442 104 Y N -3.104 117.172 120.300 -0.039 0.000 2.446 104 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 104 Y C -0.420 175.506 175.900 0.044 0.000 1.055 104 Y CA -1.077 57.035 58.100 0.020 0.000 1.101 104 Y CB 0.948 39.352 38.460 -0.095 0.000 1.221 104 Y HN 0.335 nan 8.280 nan 0.000 0.460 105 W N -0.184 121.136 121.300 0.032 0.000 2.992 105 W HA 0.701 5.361 4.660 -0.000 0.000 0.342 105 W C 0.276 176.820 176.519 0.041 0.000 1.176 105 W CA -1.173 56.158 57.345 -0.022 0.000 1.118 105 W CB 1.167 30.541 29.460 -0.145 0.000 1.457 105 W HN 0.685 nan 8.180 nan 0.000 0.573 106 G N 0.428 109.439 108.800 0.352 0.000 2.543 106 G HA2 0.330 4.289 3.960 -0.000 0.000 0.290 106 G HA3 0.330 4.289 3.960 -0.000 0.000 0.290 106 G C 0.290 175.435 174.900 0.409 0.000 1.310 106 G CA -0.279 44.993 45.100 0.285 0.000 1.025 106 G HN 0.426 nan 8.290 nan 0.000 0.502 107 Q N -0.538 119.447 119.800 0.308 0.000 2.356 107 Q HA 0.302 4.642 4.340 -0.000 0.000 0.205 107 Q C 0.742 176.922 176.000 0.299 0.000 0.901 107 Q CA 0.873 56.857 55.803 0.301 0.000 0.938 107 Q CB -0.040 28.793 28.738 0.159 0.000 1.081 107 Q HN 1.839 nan 8.270 nan 0.000 0.517 108 G N 0.505 109.415 108.800 0.184 0.000 2.692 108 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 108 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 108 G C -0.943 173.870 174.900 -0.145 0.000 1.243 108 G CA -0.265 44.619 45.100 -0.360 0.000 0.782 108 G HN 0.212 nan 8.290 nan 0.000 0.625 109 T N 2.846 117.335 114.554 -0.109 0.000 2.840 109 T HA 0.512 4.862 4.350 -0.000 0.000 0.287 109 T C 0.111 174.821 174.700 0.017 0.000 0.991 109 T CA -0.651 61.452 62.100 0.006 0.000 0.964 109 T CB 1.599 70.523 68.868 0.093 0.000 0.954 109 T HN 0.844 nan 8.240 nan 0.000 0.438 110 L N 5.620 126.841 121.223 -0.004 0.000 2.312 110 L HA 0.430 4.770 4.340 -0.000 0.000 0.287 110 L C -0.633 176.275 176.870 0.063 0.000 1.091 110 L CA -0.157 54.692 54.840 0.015 0.000 0.846 110 L CB -0.012 42.036 42.059 -0.019 0.000 1.219 110 L HN 0.408 nan 8.230 nan 0.000 0.439 111 V N 4.890 124.897 119.914 0.154 0.000 2.432 111 V HA 0.288 4.408 4.120 -0.000 0.000 0.271 111 V C 0.479 176.644 176.094 0.119 0.000 1.046 111 V CA -0.313 62.067 62.300 0.133 0.000 0.945 111 V CB 1.398 33.317 31.823 0.159 0.000 0.992 111 V HN 0.805 nan 8.190 nan 0.000 0.471 112 T N 4.530 119.128 114.554 0.073 0.000 2.821 112 T HA 0.365 4.715 4.350 -0.000 0.000 0.307 112 T C -0.194 174.570 174.700 0.107 0.000 1.034 112 T CA -0.396 61.753 62.100 0.081 0.000 0.953 112 T CB 1.200 70.078 68.868 0.016 0.000 0.968 112 T HN 0.291 nan 8.240 nan 0.000 0.462 113 V N 3.802 123.783 119.914 0.112 0.000 2.372 113 V HA 0.524 4.644 4.120 -0.000 0.000 0.261 113 V C 0.413 176.573 176.094 0.111 0.000 1.055 113 V CA 0.095 62.453 62.300 0.097 0.000 0.930 113 V CB 0.517 32.389 31.823 0.082 0.000 1.031 113 V HN 0.942 nan 8.190 nan 0.000 0.479 114 S N 3.142 118.913 115.700 0.118 0.000 2.607 114 S HA 0.483 4.952 4.470 -0.000 0.000 0.273 114 S C 0.846 175.474 174.600 0.046 0.000 1.148 114 S CA -0.172 58.091 58.200 0.105 0.000 0.833 114 S CB 2.421 65.751 63.200 0.216 0.000 1.130 114 S HN 0.525 nan 8.310 nan 0.000 0.470 115 S N 1.140 116.834 115.700 -0.011 0.000 2.456 115 S HA 0.352 4.822 4.470 -0.000 0.000 0.224 115 S C 1.010 175.566 174.600 -0.073 0.000 1.035 115 S CA 0.405 58.584 58.200 -0.034 0.000 0.940 115 S CB -0.353 62.818 63.200 -0.048 0.000 0.799 115 S HN 1.004 nan 8.310 nan 0.000 0.508 116 A N 1.897 124.618 122.820 -0.165 0.000 2.577 116 A HA 0.350 4.669 4.320 -0.000 0.000 0.233 116 A C 0.515 178.002 177.584 -0.161 0.000 1.076 116 A CA 0.172 52.018 52.037 -0.318 0.000 0.767 116 A CB 0.064 18.558 19.000 -0.843 0.000 1.017 116 A HN 0.322 nan 8.150 nan 0.000 0.511 117 S N -0.595 115.017 115.700 -0.146 0.000 2.690 117 S HA 0.549 5.019 4.470 -0.000 0.000 0.291 117 S C 0.195 174.872 174.600 0.130 0.000 1.138 117 S CA -0.531 57.676 58.200 0.011 0.000 1.013 117 S CB 1.351 64.549 63.200 -0.003 0.000 1.053 117 S HN 0.789 nan 8.310 nan 0.000 0.539 118 T N 2.600 117.277 114.554 0.206 0.000 2.901 118 T HA 0.275 4.625 4.350 -0.000 0.000 0.301 118 T C -0.083 174.757 174.700 0.233 0.000 1.012 118 T CA -0.004 62.276 62.100 0.301 0.000 1.135 118 T CB 0.136 69.134 68.868 0.217 0.000 0.936 118 T HN 0.411 nan 8.240 nan 0.000 0.539 119 K N 1.691 122.257 120.400 0.278 0.000 2.471 119 K HA 0.543 4.863 4.320 -0.000 0.000 0.252 119 K C 0.328 176.996 176.600 0.113 0.000 0.938 119 K CA -0.707 55.676 56.287 0.159 0.000 0.796 119 K CB 1.451 34.008 32.500 0.096 0.000 1.161 119 K HN 0.766 nan 8.250 nan 0.000 0.425 120 G N 3.686 112.537 108.800 0.085 0.000 2.594 120 G HA2 0.239 4.199 3.960 -0.000 0.000 0.243 120 G HA3 0.239 4.199 3.960 -0.000 0.000 0.243 120 G C -2.427 172.432 174.900 -0.067 0.000 1.229 120 G CA -0.834 44.274 45.100 0.013 0.000 0.843 120 G HN 0.449 nan 8.290 nan 0.000 0.578 121 P HA 0.301 nan 4.420 nan 0.000 0.290 121 P C -0.590 176.595 177.300 -0.193 0.000 1.275 121 P CA -0.484 62.517 63.100 -0.164 0.000 0.841 121 P CB 1.891 33.367 31.700 -0.373 0.000 1.042 122 S N 0.824 116.366 115.700 -0.264 0.000 2.499 122 S HA 0.345 4.815 4.470 -0.000 0.000 0.279 122 S C -0.016 174.216 174.600 -0.614 0.000 1.219 122 S CA -0.508 57.431 58.200 -0.435 0.000 1.062 122 S CB 0.423 63.260 63.200 -0.605 0.000 0.978 122 S HN 0.203 nan 8.310 nan 0.000 0.489 123 V N 5.479 125.106 119.914 -0.478 0.000 2.284 123 V HA 0.425 4.545 4.120 -0.000 0.000 0.274 123 V C -0.916 175.092 176.094 -0.143 0.000 1.023 123 V CA -0.650 61.448 62.300 -0.336 0.000 0.808 123 V CB -0.373 31.336 31.823 -0.189 0.000 1.035 123 V HN 0.638 nan 8.190 nan 0.000 0.445 124 F N 5.084 125.031 119.950 -0.004 0.000 2.377 124 F HA 0.690 5.217 4.527 -0.000 0.000 0.328 124 F C -2.229 173.589 175.800 0.029 0.000 1.094 124 F CA -3.283 54.725 58.000 0.014 0.000 1.093 124 F CB 0.823 39.835 39.000 0.019 0.000 1.214 124 F HN 0.243 nan 8.300 nan 0.000 0.518 125 P HA 0.403 nan 4.420 nan 0.000 0.292 125 P C -0.933 176.464 177.300 0.162 0.000 1.283 125 P CA -0.387 62.824 63.100 0.184 0.000 0.835 125 P CB 1.143 32.935 31.700 0.153 0.000 1.017 126 L N 2.283 123.611 121.223 0.174 0.000 2.321 126 L HA 0.527 4.867 4.340 -0.000 0.000 0.272 126 L C 0.466 177.414 176.870 0.129 0.000 1.050 126 L CA -0.665 54.256 54.840 0.136 0.000 0.893 126 L CB 0.498 42.639 42.059 0.136 0.000 1.272 126 L HN 0.395 nan 8.230 nan 0.000 0.435 127 A N 4.928 127.808 122.820 0.100 0.000 2.371 127 A HA 0.611 4.931 4.320 -0.000 0.000 0.257 127 A C -1.974 175.652 177.584 0.070 0.000 1.089 127 A CA -1.004 51.087 52.037 0.090 0.000 0.794 127 A CB -0.010 19.032 19.000 0.071 0.000 1.029 127 A HN 0.432 nan 8.150 nan 0.000 0.488 128 P HA 0.007 nan 4.420 nan 0.000 0.282 128 P C 1.079 178.402 177.300 0.038 0.000 1.294 128 P CA 0.574 63.706 63.100 0.054 0.000 0.852 128 P CB 0.389 32.124 31.700 0.058 0.000 1.287 129 S N -2.779 112.939 115.700 0.031 0.000 3.142 129 S HA 0.295 4.765 4.470 -0.000 0.000 0.223 129 S C 0.397 175.007 174.600 0.018 0.000 0.939 129 S CA 0.583 58.797 58.200 0.023 0.000 0.826 129 S CB -0.249 62.962 63.200 0.020 0.000 0.823 129 S HN 0.445 nan 8.310 nan 0.000 0.612 130 S N -0.150 115.560 115.700 0.017 0.000 2.757 130 S HA 0.456 4.926 4.470 -0.000 0.000 0.285 130 S C -0.267 174.339 174.600 0.012 0.000 1.196 130 S CA -0.846 57.362 58.200 0.012 0.000 0.856 130 S CB 1.045 64.251 63.200 0.010 0.000 1.212 130 S HN 0.220 nan 8.310 nan 0.000 0.516 131 K N 1.553 121.957 120.400 0.008 0.000 1.964 131 K HA 0.057 4.377 4.320 -0.000 0.000 0.218 131 K C 1.783 178.388 176.600 0.007 0.000 1.043 131 K CA 1.510 57.800 56.287 0.006 0.000 0.966 131 K CB -0.886 31.616 32.500 0.004 0.000 0.739 131 K HN 0.484 nan 8.250 nan 0.000 0.443 132 S N -0.062 115.642 115.700 0.006 0.000 2.559 132 S HA 0.053 4.523 4.470 -0.000 0.000 0.226 132 S C 1.410 176.015 174.600 0.007 0.000 1.000 132 S CA 0.031 58.235 58.200 0.007 0.000 0.948 132 S CB 0.015 63.218 63.200 0.005 0.000 0.870 132 S HN 0.255 nan 8.310 nan 0.000 0.497 133 T N 1.491 116.050 114.554 0.008 0.000 2.708 133 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 133 T C 1.833 176.539 174.700 0.010 0.000 1.037 133 T CA 1.804 63.908 62.100 0.008 0.000 1.146 133 T CB -0.394 68.479 68.868 0.008 0.000 0.865 133 T HN 0.419 nan 8.240 nan 0.000 0.435 134 S N 0.309 116.016 115.700 0.012 0.000 2.469 134 S HA 0.251 4.721 4.470 -0.000 0.000 0.238 134 S C 1.490 176.097 174.600 0.012 0.000 0.998 134 S CA 0.569 58.778 58.200 0.014 0.000 0.957 134 S CB -0.594 62.617 63.200 0.018 0.000 0.764 134 S HN 0.876 nan 8.310 nan 0.000 0.514 135 G N 0.610 109.416 108.800 0.010 0.000 2.481 135 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.230 135 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.230 135 G C 0.635 175.541 174.900 0.009 0.000 1.210 135 G CA -0.113 44.992 45.100 0.009 0.000 0.936 135 G HN 0.522 nan 8.290 nan 0.000 0.583 136 G N -0.465 108.339 108.800 0.008 0.000 2.396 136 G HA2 0.430 4.390 3.960 -0.000 0.000 0.214 136 G HA3 0.430 4.390 3.960 -0.000 0.000 0.214 136 G C 0.987 175.894 174.900 0.011 0.000 1.166 136 G CA 2.384 47.489 45.100 0.008 0.000 0.793 136 G HN 2.014 nan 8.290 nan 0.000 0.533 137 T N -1.798 112.762 114.554 0.010 0.000 2.824 137 T HA 0.765 5.114 4.350 -0.000 0.000 0.282 137 T C -0.517 174.190 174.700 0.012 0.000 0.993 137 T CA -0.270 61.836 62.100 0.010 0.000 0.967 137 T CB 2.327 71.195 68.868 0.001 0.000 0.960 137 T HN 0.424 nan 8.240 nan 0.000 0.441 138 A N 2.121 124.952 122.820 0.018 0.000 2.322 138 A HA 0.982 5.302 4.320 -0.000 0.000 0.327 138 A C -0.052 177.536 177.584 0.007 0.000 1.134 138 A CA -0.985 51.064 52.037 0.020 0.000 0.831 138 A CB 1.133 20.153 19.000 0.033 0.000 1.288 138 A HN 1.499 nan 8.150 nan 0.000 0.472 139 A N 0.565 123.390 122.820 0.009 0.000 2.330 139 A HA 0.729 5.049 4.320 -0.000 0.000 0.327 139 A C -0.659 176.928 177.584 0.005 0.000 1.155 139 A CA -0.390 51.643 52.037 -0.007 0.000 0.803 139 A CB 0.337 19.345 19.000 0.014 0.000 1.208 139 A HN 1.824 nan 8.150 nan 0.000 0.477 140 L N -0.152 121.050 121.223 -0.036 0.000 2.341 140 L HA 1.107 5.447 4.340 -0.000 0.000 0.254 140 L C 0.092 176.961 176.870 -0.003 0.000 1.040 140 L CA -0.373 54.476 54.840 0.016 0.000 0.837 140 L CB 1.032 43.129 42.059 0.063 0.000 1.425 140 L HN 1.362 nan 8.230 nan 0.000 0.414 141 G N -1.653 107.262 108.800 0.192 0.000 2.428 141 G HA2 0.516 4.476 3.960 -0.000 0.000 0.304 141 G HA3 0.516 4.476 3.960 -0.000 0.000 0.304 141 G C -2.024 173.185 174.900 0.515 0.000 1.303 141 G CA -0.313 45.046 45.100 0.433 0.000 0.825 141 G HN 0.825 nan 8.290 nan 0.000 0.484 142 c N -0.378 118.505 118.600 0.471 0.000 2.455 142 c HA 0.741 5.311 4.570 -0.000 0.000 0.320 142 c C -0.293 173.875 174.090 0.130 0.000 1.226 142 c CA -0.481 55.964 56.329 0.193 0.000 1.569 142 c CB 0.640 43.123 42.510 -0.045 0.000 2.200 142 c HN 0.789 nan 8.230 nan 0.000 0.491 143 L N 5.085 126.365 121.223 0.095 0.000 2.277 143 L HA 0.613 4.953 4.340 -0.000 0.000 0.284 143 L C -0.521 176.322 176.870 -0.046 0.000 1.028 143 L CA 0.160 55.039 54.840 0.065 0.000 0.835 143 L CB 0.919 43.063 42.059 0.142 0.000 1.215 143 L HN 0.533 nan 8.230 nan 0.000 0.425 144 V N 4.856 124.717 119.914 -0.088 0.000 2.339 144 V HA 0.394 4.514 4.120 -0.000 0.000 0.261 144 V C 0.371 176.381 176.094 -0.140 0.000 1.058 144 V CA -0.486 61.691 62.300 -0.205 0.000 0.897 144 V CB 0.072 31.727 31.823 -0.281 0.000 1.052 144 V HN 0.722 nan 8.190 nan 0.000 0.480 145 K N 2.437 122.724 120.400 -0.188 0.000 2.221 145 K HA 0.353 4.673 4.320 -0.000 0.000 0.243 145 K C -0.512 176.103 176.600 0.024 0.000 0.968 145 K CA -0.714 55.550 56.287 -0.040 0.000 0.846 145 K CB 1.098 33.566 32.500 -0.054 0.000 1.141 145 K HN 0.705 nan 8.250 nan 0.000 0.434 146 D N 2.172 122.655 120.400 0.138 0.000 2.904 146 D HA -0.234 4.406 4.640 -0.000 0.000 0.231 146 D C -0.946 175.443 176.300 0.148 0.000 1.185 146 D CA 1.234 55.302 54.000 0.114 0.000 0.783 146 D CB -1.161 39.669 40.800 0.049 0.000 0.961 146 D HN 0.427 nan 8.370 nan 0.000 0.409 147 Y N -1.089 119.189 120.300 -0.035 0.000 2.662 147 Y HA 0.835 5.385 4.550 -0.000 0.000 0.335 147 Y C -1.078 174.862 175.900 0.066 0.000 1.066 147 Y CA -2.146 55.883 58.100 -0.118 0.000 1.116 147 Y CB 1.400 39.646 38.460 -0.357 0.000 1.308 147 Y HN -0.004 nan 8.280 nan 0.000 0.502 148 F N 2.264 122.123 119.950 -0.151 0.000 2.669 148 F HA 0.629 5.156 4.527 -0.000 0.000 0.315 148 F C -3.133 172.814 175.800 0.245 0.000 1.109 148 F CA -1.632 56.311 58.000 -0.095 0.000 1.028 148 F CB 2.277 41.172 39.000 -0.175 0.000 1.287 148 F HN 0.488 nan 8.300 nan 0.000 0.452 149 P HA 0.294 nan 4.420 nan 0.000 0.328 149 P C -1.077 176.133 177.300 -0.149 0.000 1.288 149 P CA -0.287 62.130 63.100 -1.138 0.000 0.786 149 P CB 1.062 32.011 31.700 -1.253 0.000 1.388 150 E N 0.724 120.911 120.200 -0.022 0.000 2.438 150 E HA 0.212 4.562 4.350 -0.000 0.000 0.261 150 E C -1.968 174.672 176.600 0.067 0.000 1.103 150 E CA -0.704 55.733 56.400 0.061 0.000 0.959 150 E CB -0.410 29.243 29.700 -0.078 0.000 0.958 150 E HN 0.301 nan 8.360 nan 0.000 0.447 151 P HA 0.332 nan 4.420 nan 0.000 0.304 151 P C -1.656 175.802 177.300 0.263 0.000 1.330 151 P CA -0.731 62.481 63.100 0.188 0.000 1.137 151 P CB 1.924 33.662 31.700 0.063 0.000 1.658 152 V N 0.278 120.332 119.914 0.233 0.000 2.919 152 V HA 0.813 4.933 4.120 -0.000 0.000 0.316 152 V C -0.796 175.301 176.094 0.005 0.000 1.077 152 V CA -0.503 61.841 62.300 0.073 0.000 0.977 152 V CB 2.006 33.676 31.823 -0.254 0.000 1.039 152 V HN 0.873 nan 8.190 nan 0.000 0.441 153 T N 2.521 117.059 114.554 -0.027 0.000 2.906 153 T HA 0.679 5.029 4.350 -0.000 0.000 0.302 153 T C -0.961 173.700 174.700 -0.064 0.000 1.002 153 T CA -0.539 61.545 62.100 -0.028 0.000 0.988 153 T CB 0.932 69.793 68.868 -0.013 0.000 0.972 153 T HN 0.605 nan 8.240 nan 0.000 0.447 154 V N 4.129 124.005 119.914 -0.063 0.000 2.472 154 V HA 0.823 4.943 4.120 -0.000 0.000 0.290 154 V C 0.346 176.392 176.094 -0.080 0.000 1.037 154 V CA -0.515 61.714 62.300 -0.118 0.000 0.908 154 V CB 1.479 33.237 31.823 -0.108 0.000 0.985 154 V HN 1.206 nan 8.190 nan 0.000 0.454 155 S N 2.920 118.526 115.700 -0.157 0.000 2.564 155 S HA 0.749 5.219 4.470 -0.000 0.000 0.274 155 S C -1.672 172.837 174.600 -0.152 0.000 1.124 155 S CA -0.888 57.283 58.200 -0.048 0.000 0.869 155 S CB 1.470 64.660 63.200 -0.017 0.000 1.105 155 S HN 0.495 nan 8.310 nan 0.000 0.472 156 W N 1.220 122.504 121.300 -0.026 0.000 2.606 156 W HA 0.568 5.228 4.660 -0.000 0.000 0.332 156 W C 0.568 177.081 176.519 -0.010 0.000 1.052 156 W CA -0.324 57.005 57.345 -0.026 0.000 1.223 156 W CB 0.698 30.117 29.460 -0.067 0.000 1.383 156 W HN 0.832 nan 8.180 nan 0.000 0.524 157 N N 2.031 120.884 118.700 0.254 0.000 2.708 157 N HA -0.248 4.492 4.740 -0.000 0.000 0.251 157 N C -0.092 175.482 175.510 0.105 0.000 1.017 157 N CA 1.761 54.919 53.050 0.179 0.000 0.742 157 N CB -1.114 37.504 38.487 0.219 0.000 0.943 157 N HN 0.602 nan 8.380 nan 0.000 0.539 158 S N -2.494 113.243 115.700 0.062 0.000 3.706 158 S HA -0.163 4.307 4.470 -0.000 0.000 0.363 158 S C 1.348 175.973 174.600 0.042 0.000 0.999 158 S CA 1.765 59.986 58.200 0.035 0.000 1.143 158 S CB -1.588 61.630 63.200 0.030 0.000 0.902 158 S HN 1.233 nan 8.310 nan 0.000 0.476 159 G N -0.158 108.676 108.800 0.056 0.000 2.299 159 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.237 159 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.237 159 G C 1.042 175.973 174.900 0.052 0.000 1.027 159 G CA 0.996 46.126 45.100 0.049 0.000 0.619 159 G HN 1.720 nan 8.290 nan 0.000 0.513 160 A N -0.021 122.835 122.820 0.060 0.000 1.858 160 A HA 0.405 4.725 4.320 -0.000 0.000 0.216 160 A C 1.477 179.088 177.584 0.044 0.000 1.190 160 A CA 1.860 53.928 52.037 0.052 0.000 0.617 160 A CB -0.290 18.748 19.000 0.063 0.000 0.827 160 A HN 1.501 nan 8.150 nan 0.000 0.443 161 L N 1.525 122.788 121.223 0.065 0.000 2.369 161 L HA 0.359 4.699 4.340 -0.000 0.000 0.279 161 L C 0.796 177.670 176.870 0.008 0.000 1.108 161 L CA 1.572 56.417 54.840 0.008 0.000 0.852 161 L CB 0.429 42.475 42.059 -0.022 0.000 1.169 161 L HN 0.444 nan 8.230 nan 0.000 0.452 162 T N -0.603 113.924 114.554 -0.044 0.000 3.168 162 T HA 0.139 4.489 4.350 -0.000 0.000 0.261 162 T C 0.773 175.407 174.700 -0.110 0.000 0.931 162 T CA 0.293 62.364 62.100 -0.048 0.000 0.949 162 T CB -0.329 68.523 68.868 -0.026 0.000 1.229 162 T HN 0.466 nan 8.240 nan 0.000 0.504 163 S N 1.246 116.880 115.700 -0.110 0.000 2.515 163 S HA 0.434 4.904 4.470 -0.000 0.000 0.285 163 S C 1.592 176.079 174.600 -0.187 0.000 1.265 163 S CA 0.940 59.063 58.200 -0.128 0.000 1.079 163 S CB -0.532 62.612 63.200 -0.092 0.000 0.877 163 S HN 1.368 nan 8.310 nan 0.000 0.493 164 G N 3.135 111.800 108.800 -0.225 0.000 2.179 164 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 164 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 164 G C 0.160 174.818 174.900 -0.405 0.000 0.977 164 G CA 0.079 45.013 45.100 -0.278 0.000 0.641 164 G HN 0.892 nan 8.290 nan 0.000 0.533 165 V N 1.436 121.112 119.914 -0.398 0.000 2.811 165 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 165 V C 0.459 176.273 176.094 -0.468 0.000 1.063 165 V CA -0.134 61.959 62.300 -0.345 0.000 1.088 165 V CB 1.347 33.072 31.823 -0.163 0.000 0.982 165 V HN 0.379 nan 8.190 nan 0.000 0.485 166 H N 1.461 120.511 119.070 -0.033 0.000 3.162 166 H HA 0.250 4.806 4.556 -0.000 0.000 0.309 166 H C -0.605 174.753 175.328 0.050 0.000 1.156 166 H CA -0.476 55.525 56.048 -0.078 0.000 1.586 166 H CB 1.477 31.126 29.762 -0.189 0.000 1.740 166 H HN 0.604 nan 8.280 nan 0.000 0.525 167 T N 4.830 119.488 114.554 0.173 0.000 2.997 167 T HA 0.195 4.545 4.350 -0.000 0.000 0.311 167 T C 0.780 175.601 174.700 0.201 0.000 1.079 167 T CA -0.422 61.817 62.100 0.232 0.000 0.982 167 T CB -0.508 68.457 68.868 0.162 0.000 1.032 167 T HN 0.130 nan 8.240 nan 0.000 0.581 168 F N 4.344 124.353 119.950 0.099 0.000 2.633 168 F HA 0.187 4.714 4.527 -0.000 0.000 0.338 168 F C -1.113 174.715 175.800 0.047 0.000 1.206 168 F CA -1.572 56.465 58.000 0.062 0.000 1.378 168 F CB -0.170 38.861 39.000 0.051 0.000 1.116 168 F HN 0.319 nan 8.300 nan 0.000 0.615 169 P HA 0.250 nan 4.420 nan 0.000 0.281 169 P C -1.033 176.334 177.300 0.112 0.000 1.252 169 P CA -0.346 62.825 63.100 0.117 0.000 0.778 169 P CB 0.945 32.693 31.700 0.081 0.000 0.895 170 A N 3.617 126.469 122.820 0.054 0.000 2.507 170 A HA 0.359 4.679 4.320 -0.000 0.000 0.235 170 A C 0.125 177.708 177.584 -0.002 0.000 1.070 170 A CA -0.009 52.052 52.037 0.039 0.000 0.768 170 A CB -0.075 18.902 19.000 -0.039 0.000 1.011 170 A HN 0.422 nan 8.150 nan 0.000 0.502 171 V N 1.907 121.865 119.914 0.072 0.000 2.656 171 V HA 0.407 4.527 4.120 -0.000 0.000 0.307 171 V C -0.472 175.757 176.094 0.226 0.000 1.051 171 V CA -0.793 61.570 62.300 0.105 0.000 0.893 171 V CB 1.413 33.294 31.823 0.097 0.000 0.999 171 V HN 0.818 nan 8.190 nan 0.000 0.426 172 L N 4.595 125.977 121.223 0.265 0.000 2.278 172 L HA 0.427 4.767 4.340 -0.000 0.000 0.287 172 L C 0.363 177.325 176.870 0.153 0.000 1.072 172 L CA 0.549 55.587 54.840 0.331 0.000 0.819 172 L CB 0.566 42.825 42.059 0.334 0.000 1.176 172 L HN 0.780 nan 8.230 nan 0.000 0.435 173 Q N 2.146 122.010 119.800 0.106 0.000 2.316 173 Q HA 0.210 4.550 4.340 -0.000 0.000 0.215 173 Q C 1.161 177.176 176.000 0.026 0.000 1.020 173 Q CA 0.244 56.083 55.803 0.059 0.000 0.970 173 Q CB 0.641 29.408 28.738 0.049 0.000 1.187 173 Q HN 0.806 nan 8.270 nan 0.000 0.546 174 S N -0.603 115.108 115.700 0.018 0.000 2.481 174 S HA -0.162 4.307 4.470 -0.000 0.000 0.231 174 S C 1.933 176.523 174.600 -0.018 0.000 0.996 174 S CA 0.922 59.123 58.200 0.003 0.000 0.942 174 S CB -0.251 62.953 63.200 0.006 0.000 0.768 174 S HN 0.688 nan 8.310 nan 0.000 0.520 175 S N 1.879 117.567 115.700 -0.019 0.000 2.368 175 S HA 0.237 4.707 4.470 -0.000 0.000 0.224 175 S C 1.721 176.272 174.600 -0.082 0.000 1.029 175 S CA 1.136 59.312 58.200 -0.040 0.000 0.988 175 S CB -0.900 62.284 63.200 -0.028 0.000 0.838 175 S HN 1.478 nan 8.310 nan 0.000 0.462 176 G N 0.334 109.077 108.800 -0.095 0.000 2.145 176 G HA2 -0.063 3.896 3.960 -0.000 0.000 0.145 176 G HA3 -0.063 3.896 3.960 -0.000 0.000 0.145 176 G C -0.317 174.441 174.900 -0.237 0.000 1.017 176 G CA -0.006 44.992 45.100 -0.170 0.000 0.682 176 G HN 0.520 nan 8.290 nan 0.000 0.504 177 L N -0.637 120.493 121.223 -0.155 0.000 2.279 177 L HA 0.765 5.105 4.340 -0.000 0.000 0.262 177 L C -0.090 176.705 176.870 -0.125 0.000 1.019 177 L CA -1.640 53.108 54.840 -0.154 0.000 0.823 177 L CB 1.382 43.406 42.059 -0.058 0.000 1.358 177 L HN 0.013 nan 8.230 nan 0.000 0.432 178 Y N -0.105 120.072 120.300 -0.205 0.000 2.419 178 Y HA 0.594 5.144 4.550 -0.000 0.000 0.328 178 Y C 0.285 176.174 175.900 -0.019 0.000 1.162 178 Y CA -0.874 57.051 58.100 -0.292 0.000 1.174 178 Y CB 2.012 40.023 38.460 -0.749 0.000 1.228 178 Y HN 0.368 nan 8.280 nan 0.000 0.473 179 S N 2.373 118.294 115.700 0.369 0.000 2.536 179 S HA 0.850 5.320 4.470 -0.000 0.000 0.271 179 S C -1.890 172.872 174.600 0.270 0.000 1.134 179 S CA -0.560 57.852 58.200 0.354 0.000 0.897 179 S CB 0.613 63.928 63.200 0.193 0.000 1.094 179 S HN 0.602 nan 8.310 nan 0.000 0.473 180 L N 0.829 122.166 121.223 0.191 0.000 2.720 180 L HA 0.946 5.286 4.340 -0.000 0.000 0.261 180 L C -1.096 175.819 176.870 0.076 0.000 1.046 180 L CA -0.545 54.372 54.840 0.128 0.000 0.886 180 L CB 1.402 43.552 42.059 0.153 0.000 1.493 180 L HN 0.439 nan 8.230 nan 0.000 0.407 181 S N -0.029 115.726 115.700 0.092 0.000 2.536 181 S HA 0.757 5.227 4.470 -0.000 0.000 0.287 181 S C -0.864 173.890 174.600 0.257 0.000 1.101 181 S CA -0.601 57.658 58.200 0.098 0.000 0.950 181 S CB 1.585 64.762 63.200 -0.038 0.000 1.056 181 S HN 0.831 nan 8.310 nan 0.000 0.481 182 S N 2.506 118.378 115.700 0.288 0.000 2.667 182 S HA 0.552 5.022 4.470 -0.000 0.000 0.304 182 S C -0.252 174.661 174.600 0.522 0.000 1.135 182 S CA -0.648 57.808 58.200 0.428 0.000 1.125 182 S CB -0.453 62.981 63.200 0.389 0.000 0.996 182 S HN 0.664 nan 8.310 nan 0.000 0.474 183 V N 2.976 123.127 119.914 0.395 0.000 2.837 183 V HA 0.932 5.052 4.120 -0.000 0.000 0.310 183 V C -0.271 175.772 176.094 -0.086 0.000 1.059 183 V CA -0.574 61.837 62.300 0.184 0.000 1.004 183 V CB 1.490 33.448 31.823 0.225 0.000 1.045 183 V HN 0.497 nan 8.190 nan 0.000 0.465 184 V N 1.327 121.038 119.914 -0.338 0.000 2.971 184 V HA 0.621 4.741 4.120 -0.000 0.000 0.309 184 V C -0.131 175.764 176.094 -0.331 0.000 1.130 184 V CA -0.271 61.726 62.300 -0.505 0.000 0.964 184 V CB 2.643 33.842 31.823 -1.039 0.000 1.029 184 V HN 1.156 nan 8.190 nan 0.000 0.427 185 T N 1.816 116.218 114.554 -0.252 0.000 2.794 185 T HA 0.820 5.170 4.350 -0.000 0.000 0.280 185 T C -0.462 174.134 174.700 -0.173 0.000 0.987 185 T CA -0.700 61.309 62.100 -0.152 0.000 0.993 185 T CB 1.531 70.355 68.868 -0.073 0.000 0.939 185 T HN 0.994 nan 8.240 nan 0.000 0.449 186 V N -0.615 119.237 119.914 -0.103 0.000 3.114 186 V HA 0.794 4.914 4.120 -0.000 0.000 0.308 186 V C -3.318 172.797 176.094 0.036 0.000 1.168 186 V CA -3.375 58.904 62.300 -0.034 0.000 1.015 186 V CB 1.844 33.690 31.823 0.037 0.000 1.050 186 V HN 0.549 nan 8.190 nan 0.000 0.433 187 P HA 0.335 nan 4.420 nan 0.000 0.276 187 P C 0.699 178.031 177.300 0.053 0.000 1.235 187 P CA 0.134 63.260 63.100 0.044 0.000 0.772 187 P CB 1.183 32.906 31.700 0.038 0.000 0.871 188 S N 1.045 116.766 115.700 0.034 0.000 2.465 188 S HA -0.139 4.331 4.470 -0.000 0.000 0.241 188 S C 1.738 176.347 174.600 0.016 0.000 1.000 188 S CA 1.454 59.671 58.200 0.027 0.000 0.964 188 S CB -0.591 62.620 63.200 0.018 0.000 0.763 188 S HN 0.498 nan 8.310 nan 0.000 0.512 189 S N 2.137 117.847 115.700 0.016 0.000 2.351 189 S HA -0.149 4.321 4.470 -0.000 0.000 0.220 189 S C 2.382 176.980 174.600 -0.005 0.000 1.035 189 S CA 1.554 59.758 58.200 0.006 0.000 1.031 189 S CB -0.670 62.536 63.200 0.010 0.000 0.928 189 S HN 0.804 nan 8.310 nan 0.000 0.433 190 S N 1.742 117.445 115.700 0.005 0.000 2.402 190 S HA 0.044 4.514 4.470 -0.000 0.000 0.229 190 S C 0.888 175.423 174.600 -0.109 0.000 1.021 190 S CA 0.091 58.272 58.200 -0.031 0.000 0.974 190 S CB -0.915 62.304 63.200 0.032 0.000 0.800 190 S HN 0.459 nan 8.310 nan 0.000 0.484 191 L N 2.436 123.626 121.223 -0.054 0.000 2.791 191 L HA 0.331 4.671 4.340 -0.000 0.000 0.276 191 L C 1.151 177.970 176.870 -0.084 0.000 1.136 191 L CA 0.950 55.745 54.840 -0.076 0.000 1.008 191 L CB -0.603 41.467 42.059 0.017 0.000 1.348 191 L HN 0.621 nan 8.230 nan 0.000 0.476 192 G N 1.941 110.661 108.800 -0.134 0.000 2.231 192 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.206 192 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.206 192 G C 0.613 175.461 174.900 -0.087 0.000 0.996 192 G CA 0.358 45.406 45.100 -0.085 0.000 0.645 192 G HN 0.728 nan 8.290 nan 0.000 0.498 193 T N -2.937 111.551 114.554 -0.111 0.000 2.954 193 T HA 0.502 4.852 4.350 -0.000 0.000 0.252 193 T C 0.561 175.192 174.700 -0.114 0.000 0.983 193 T CA 1.109 63.158 62.100 -0.085 0.000 0.941 193 T CB 0.768 69.604 68.868 -0.054 0.000 1.141 193 T HN 0.590 nan 8.240 nan 0.000 0.500 194 Q N 3.279 122.954 119.800 -0.208 0.000 2.316 194 Q HA 0.523 4.863 4.340 -0.000 0.000 0.264 194 Q C -0.477 175.255 176.000 -0.446 0.000 0.987 194 Q CA -0.446 55.199 55.803 -0.263 0.000 0.852 194 Q CB 1.607 30.192 28.738 -0.255 0.000 1.287 194 Q HN 0.386 nan 8.270 nan 0.000 0.448 195 T N 1.442 115.864 114.554 -0.220 0.000 2.889 195 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 195 T C -0.497 174.233 174.700 0.051 0.000 0.995 195 T CA -0.302 61.720 62.100 -0.129 0.000 1.092 195 T CB 0.307 69.177 68.868 0.002 0.000 0.954 195 T HN 0.538 nan 8.240 nan 0.000 0.506 196 Y N 2.966 123.343 120.300 0.128 0.000 2.332 196 Y HA 0.523 5.073 4.550 -0.000 0.000 0.326 196 Y C -0.065 176.022 175.900 0.311 0.000 0.978 196 Y CA -1.484 56.752 58.100 0.226 0.000 1.205 196 Y CB 1.483 40.056 38.460 0.188 0.000 1.131 196 Y HN 0.575 nan 8.280 nan 0.000 0.462 197 I N 5.242 126.076 120.570 0.439 0.000 2.465 197 I HA 0.457 4.627 4.170 -0.000 0.000 0.291 197 I C -0.535 175.555 176.117 -0.045 0.000 1.014 197 I CA -0.858 60.555 61.300 0.189 0.000 1.093 197 I CB 1.050 39.108 38.000 0.096 0.000 1.267 197 I HN 0.756 nan 8.210 nan 0.000 0.431 198 c N 5.359 123.644 118.600 -0.524 0.000 2.350 198 c HA 0.649 5.218 4.570 -0.000 0.000 0.348 198 c C -0.336 173.447 174.090 -0.510 0.000 1.260 198 c CA -0.588 55.097 56.329 -1.072 0.000 1.966 198 c CB -0.273 41.148 42.510 -1.814 0.000 2.380 198 c HN 0.802 nan 8.230 nan 0.000 0.535 199 N N 2.582 121.038 118.700 -0.407 0.000 2.609 199 N HA 0.483 5.223 4.740 -0.000 0.000 0.234 199 N C -0.719 174.661 175.510 -0.216 0.000 1.001 199 N CA -0.391 52.524 53.050 -0.225 0.000 0.926 199 N CB 1.346 39.754 38.487 -0.132 0.000 1.130 199 N HN 0.641 nan 8.380 nan 0.000 0.510 200 V N 2.003 121.797 119.914 -0.200 0.000 2.509 200 V HA 0.425 4.545 4.120 -0.000 0.000 0.284 200 V C -0.091 175.939 176.094 -0.108 0.000 1.047 200 V CA -0.555 61.641 62.300 -0.173 0.000 0.952 200 V CB 1.239 32.942 31.823 -0.200 0.000 0.988 200 V HN 0.681 nan 8.190 nan 0.000 0.469 201 N N 2.330 120.983 118.700 -0.078 0.000 2.500 201 N HA 0.236 4.976 4.740 -0.000 0.000 0.291 201 N C -1.112 174.415 175.510 0.028 0.000 1.092 201 N CA -0.516 52.519 53.050 -0.025 0.000 0.890 201 N CB 1.245 39.716 38.487 -0.026 0.000 1.466 201 N HN 0.812 nan 8.380 nan 0.000 0.507 202 H N 3.996 123.031 119.070 -0.058 0.000 2.632 202 H HA 0.271 4.827 4.556 -0.000 0.000 0.258 202 H C 0.051 175.387 175.328 0.013 0.000 1.278 202 H CA -0.243 55.796 56.048 -0.016 0.000 1.352 202 H CB 0.752 30.509 29.762 -0.007 0.000 1.418 202 H HN 0.564 nan 8.280 nan 0.000 0.513 203 K N 2.864 123.166 120.400 -0.162 0.000 2.209 203 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 203 K C -1.075 175.378 176.600 -0.245 0.000 1.048 203 K CA 0.860 57.054 56.287 -0.156 0.000 0.940 203 K CB -0.336 32.111 32.500 -0.089 0.000 0.729 203 K HN 0.467 nan 8.250 nan 0.000 0.451 204 P HA -0.167 nan 4.420 nan 0.000 0.216 204 P C 1.010 178.209 177.300 -0.168 0.000 1.150 204 P CA 1.512 64.405 63.100 -0.345 0.000 0.843 204 P CB 0.096 31.523 31.700 -0.455 0.000 0.787 205 S N -3.047 112.571 115.700 -0.137 0.000 2.568 205 S HA 0.153 4.623 4.470 -0.000 0.000 0.232 205 S C 0.500 175.153 174.600 0.089 0.000 0.975 205 S CA -0.313 57.965 58.200 0.130 0.000 0.949 205 S CB -1.258 62.171 63.200 0.382 0.000 0.829 205 S HN 0.029 nan 8.310 nan 0.000 0.479 206 N N 1.822 120.534 118.700 0.020 0.000 2.710 206 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 206 N C -0.396 175.140 175.510 0.043 0.000 1.059 206 N CA 1.248 54.310 53.050 0.019 0.000 0.720 206 N CB -1.594 36.901 38.487 0.014 0.000 0.983 206 N HN 0.811 nan 8.380 nan 0.000 0.544 207 T N -1.758 112.844 114.554 0.080 0.000 2.779 207 T HA 0.538 4.888 4.350 -0.000 0.000 0.280 207 T C -0.338 174.386 174.700 0.039 0.000 0.987 207 T CA -0.974 61.165 62.100 0.064 0.000 0.966 207 T CB 1.686 70.604 68.868 0.082 0.000 0.933 207 T HN 0.284 nan 8.240 nan 0.000 0.442 208 K N 2.137 122.542 120.400 0.009 0.000 2.397 208 K HA 0.788 5.107 4.320 -0.000 0.000 0.253 208 K C -1.378 175.205 176.600 -0.028 0.000 0.932 208 K CA -0.989 55.289 56.287 -0.014 0.000 0.795 208 K CB 2.223 34.715 32.500 -0.015 0.000 1.159 208 K HN 0.390 nan 8.250 nan 0.000 0.424 209 V N 1.105 120.986 119.914 -0.054 0.000 3.113 209 V HA 0.407 4.527 4.120 -0.000 0.000 0.316 209 V C -0.929 175.118 176.094 -0.079 0.000 1.125 209 V CA -0.794 61.470 62.300 -0.061 0.000 1.026 209 V CB 2.124 33.900 31.823 -0.079 0.000 1.080 209 V HN 0.928 nan 8.190 nan 0.000 0.444 210 D N 1.451 121.811 120.400 -0.068 0.000 2.846 210 D HA 0.193 4.833 4.640 -0.000 0.000 0.279 210 D C -0.675 175.590 176.300 -0.058 0.000 1.222 210 D CA -0.532 53.422 54.000 -0.078 0.000 0.769 210 D CB 1.325 42.098 40.800 -0.044 0.000 1.299 210 D HN 0.301 nan 8.370 nan 0.000 0.537 211 K N 1.576 121.930 120.400 -0.077 0.000 2.339 211 K HA 0.104 4.424 4.320 -0.000 0.000 0.286 211 K C -0.002 176.593 176.600 -0.009 0.000 1.050 211 K CA -0.335 55.937 56.287 -0.026 0.000 0.956 211 K CB 0.751 33.245 32.500 -0.009 0.000 0.990 211 K HN -0.129 nan 8.250 nan 0.000 0.475 212 K N 5.117 125.544 120.400 0.045 0.000 2.267 212 K HA 0.187 4.507 4.320 -0.000 0.000 0.282 212 K C -0.945 175.735 176.600 0.134 0.000 1.078 212 K CA -0.500 55.845 56.287 0.097 0.000 0.903 212 K CB 0.632 33.182 32.500 0.083 0.000 1.111 212 K HN 0.411 nan 8.250 nan 0.000 0.475 213 V N 3.967 124.011 119.914 0.217 0.000 2.953 213 V HA 0.269 4.389 4.120 -0.000 0.000 0.304 213 V C 0.083 176.289 176.094 0.185 0.000 1.073 213 V CA -0.119 62.315 62.300 0.224 0.000 1.064 213 V CB 1.114 33.136 31.823 0.331 0.000 1.047 213 V HN 0.930 nan 8.190 nan 0.000 0.478 214 E N 3.270 123.550 120.200 0.134 0.000 2.431 214 E HA 0.416 4.766 4.350 -0.000 0.000 0.287 214 E C -3.147 173.494 176.600 0.068 0.000 1.032 214 E CA -1.558 54.893 56.400 0.086 0.000 0.839 214 E CB 1.824 31.557 29.700 0.054 0.000 1.218 214 E HN 0.449 nan 8.360 nan 0.000 0.424 215 P HA 0.223 nan 4.420 nan 0.000 0.272 215 P C -0.967 176.350 177.300 0.028 0.000 1.230 215 P CA -0.322 62.802 63.100 0.041 0.000 0.788 215 P CB 0.746 32.465 31.700 0.032 0.000 0.949 216 K N 0.502 120.916 120.400 0.025 0.000 2.579 216 K HA 0.308 4.628 4.320 -0.000 0.000 0.257 216 K C -1.593 175.015 176.600 0.013 0.000 0.950 216 K CA -0.350 55.947 56.287 0.017 0.000 0.862 216 K CB 1.742 34.252 32.500 0.017 0.000 1.317 216 K HN 0.480 nan 8.250 nan 0.000 0.436 217 S N 2.834 118.539 115.700 0.009 0.000 2.454 217 S HA 0.519 4.989 4.470 -0.000 0.000 0.306 217 S C 0.312 174.913 174.600 0.003 0.000 1.100 217 S CA -0.496 57.707 58.200 0.006 0.000 1.087 217 S CB 0.322 63.525 63.200 0.006 0.000 1.019 217 S HN 0.610 nan 8.310 nan 0.000 0.480 240 P HA 0.150 nan 4.420 nan 0.000 0.268 240 P C -0.763 176.689 177.300 0.254 0.000 1.208 240 P CA -0.315 62.976 63.100 0.318 0.000 0.777 240 P CB 0.615 32.453 31.700 0.229 0.000 0.875 241 R N 1.525 122.250 120.500 0.375 0.000 2.532 241 R HA 0.190 4.530 4.340 -0.000 0.000 0.297 241 R C -0.546 175.848 176.300 0.157 0.000 0.984 241 R CA -0.671 55.567 56.100 0.230 0.000 0.884 241 R CB 1.168 31.608 30.300 0.233 0.000 1.182 241 R HN 0.477 nan 8.270 nan 0.000 0.442 242 E N 6.659 126.911 120.200 0.086 0.000 2.328 242 E HA 0.121 4.471 4.350 -0.000 0.000 0.265 242 E C -1.939 174.632 176.600 -0.049 0.000 1.057 242 E CA -1.633 54.776 56.400 0.014 0.000 0.916 242 E CB 0.692 30.415 29.700 0.039 0.000 0.993 242 E HN 0.295 nan 8.360 nan 0.000 0.446 243 P HA -0.040 nan 4.420 nan 0.000 0.268 243 P C -0.945 176.283 177.300 -0.121 0.000 1.205 243 P CA 0.040 63.098 63.100 -0.069 0.000 0.771 243 P CB 0.828 32.437 31.700 -0.151 0.000 0.858 244 Q N 1.441 121.144 119.800 -0.161 0.000 2.243 244 Q HA 0.425 4.765 4.340 -0.000 0.000 0.252 244 Q C -0.420 175.252 176.000 -0.546 0.000 0.909 244 Q CA -0.722 54.851 55.803 -0.382 0.000 0.922 244 Q CB 1.652 30.136 28.738 -0.425 0.000 1.215 244 Q HN 0.242 nan 8.270 nan 0.000 0.427 245 V N 3.816 123.344 119.914 -0.643 0.000 2.407 245 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 245 V C -1.024 174.759 176.094 -0.519 0.000 1.018 245 V CA -0.764 61.238 62.300 -0.496 0.000 0.842 245 V CB 0.513 32.153 31.823 -0.305 0.000 0.996 245 V HN 0.618 nan 8.190 nan 0.000 0.426 246 Y N 1.793 122.057 120.300 -0.061 0.000 2.485 246 Y HA 0.719 5.269 4.550 -0.000 0.000 0.345 246 Y C 0.678 176.565 175.900 -0.022 0.000 0.998 246 Y CA -1.058 57.021 58.100 -0.035 0.000 1.059 246 Y CB 2.507 40.951 38.460 -0.026 0.000 1.234 246 Y HN 0.629 nan 8.280 nan 0.000 0.461 247 T N 0.855 115.516 114.554 0.178 0.000 2.856 247 T HA 0.762 5.112 4.350 -0.000 0.000 0.283 247 T C -1.032 173.764 174.700 0.160 0.000 1.008 247 T CA -0.826 61.362 62.100 0.147 0.000 0.997 247 T CB 1.537 70.479 68.868 0.124 0.000 0.992 247 T HN 0.551 nan 8.240 nan 0.000 0.454 248 L N 3.505 124.825 121.223 0.161 0.000 2.409 248 L HA 0.522 4.862 4.340 -0.000 0.000 0.272 248 L C -2.224 174.667 176.870 0.037 0.000 0.980 248 L CA -2.472 52.434 54.840 0.110 0.000 0.826 248 L CB 3.015 45.148 42.059 0.123 0.000 1.268 248 L HN 0.552 nan 8.230 nan 0.000 0.407 249 P HA 0.252 nan 4.420 nan 0.000 0.275 249 P C -2.760 174.432 177.300 -0.180 0.000 1.266 249 P CA -1.362 61.664 63.100 -0.122 0.000 0.793 249 P CB -0.251 31.521 31.700 0.121 0.000 1.074 250 P HA 0.021 nan 4.420 nan 0.000 0.271 250 P C 0.182 177.425 177.300 -0.096 0.000 1.216 250 P CA 0.090 63.047 63.100 -0.238 0.000 0.776 250 P CB 0.314 31.802 31.700 -0.352 0.000 0.881 251 S N 2.037 117.693 115.700 -0.073 0.000 2.546 251 S HA -0.044 4.426 4.470 -0.000 0.000 0.290 251 S C 1.727 176.316 174.600 -0.018 0.000 1.290 251 S CA -0.303 57.876 58.200 -0.034 0.000 1.069 251 S CB 0.009 63.187 63.200 -0.037 0.000 0.846 251 S HN 0.552 nan 8.310 nan 0.000 0.495 252 R N 3.386 123.890 120.500 0.006 0.000 2.185 252 R HA -0.180 4.160 4.340 -0.000 0.000 0.247 252 R C 0.906 177.211 176.300 0.009 0.000 1.159 252 R CA 2.604 58.716 56.100 0.020 0.000 0.988 252 R CB -0.616 29.699 30.300 0.025 0.000 0.871 252 R HN 0.666 nan 8.270 nan 0.000 0.458 253 D N 0.376 120.774 120.400 -0.004 0.000 2.183 253 D HA -0.151 4.489 4.640 -0.000 0.000 0.203 253 D C 1.606 177.899 176.300 -0.013 0.000 0.969 253 D CA 1.291 55.287 54.000 -0.007 0.000 0.842 253 D CB -0.063 40.730 40.800 -0.012 0.000 0.957 253 D HN 0.515 nan 8.370 nan 0.000 0.484 254 E N 0.376 120.562 120.200 -0.024 0.000 2.347 254 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 254 E C 0.968 177.555 176.600 -0.022 0.000 1.008 254 E CA 0.267 56.645 56.400 -0.036 0.000 0.852 254 E CB 0.135 29.795 29.700 -0.066 0.000 0.783 254 E HN 0.216 nan 8.360 nan 0.000 0.505 255 L N 1.286 122.508 121.223 -0.001 0.000 2.747 255 L HA -0.002 4.338 4.340 -0.000 0.000 0.248 255 L C 1.303 178.187 176.870 0.023 0.000 1.191 255 L CA 0.739 55.596 54.840 0.027 0.000 1.003 255 L CB -0.412 41.681 42.059 0.057 0.000 1.235 255 L HN 0.188 nan 8.230 nan 0.000 0.426 256 T N -1.380 113.179 114.554 0.008 0.000 3.042 256 T HA 0.051 4.401 4.350 -0.000 0.000 0.245 256 T C 0.907 175.610 174.700 0.005 0.000 1.029 256 T CA 0.214 62.319 62.100 0.007 0.000 1.120 256 T CB 0.606 69.474 68.868 -0.000 0.000 0.917 256 T HN 0.053 nan 8.240 nan 0.000 0.467 257 K N 2.684 123.083 120.400 -0.002 0.000 2.154 257 K HA 0.317 4.637 4.320 -0.000 0.000 0.264 257 K C -0.043 176.559 176.600 0.003 0.000 1.008 257 K CA -0.147 56.137 56.287 -0.005 0.000 0.937 257 K CB 0.345 32.834 32.500 -0.018 0.000 1.002 257 K HN 0.280 nan 8.250 nan 0.000 0.469 258 N N 2.899 121.602 118.700 0.005 0.000 2.472 258 N HA 0.118 4.858 4.740 -0.000 0.000 0.277 258 N C -1.146 174.367 175.510 0.004 0.000 1.081 258 N CA -0.369 52.690 53.050 0.014 0.000 0.973 258 N CB 0.670 39.166 38.487 0.014 0.000 1.105 258 N HN 0.333 nan 8.380 nan 0.000 0.470 259 Q N -0.445 119.360 119.800 0.009 0.000 2.334 259 Q HA -0.127 4.213 4.340 -0.000 0.000 0.295 259 Q C -0.863 175.108 176.000 -0.048 0.000 1.179 259 Q CA -0.140 55.657 55.803 -0.011 0.000 0.704 259 Q CB -0.814 27.916 28.738 -0.014 0.000 0.828 259 Q HN 0.573 nan 8.270 nan 0.000 0.317 260 V N -0.815 119.048 119.914 -0.084 0.000 3.284 260 V HA 0.954 5.074 4.120 -0.000 0.000 0.309 260 V C 0.219 176.169 176.094 -0.240 0.000 1.190 260 V CA -0.018 62.188 62.300 -0.157 0.000 1.038 260 V CB 2.244 33.952 31.823 -0.191 0.000 1.198 260 V HN 0.779 nan 8.190 nan 0.000 0.465 261 S N 0.434 115.955 115.700 -0.297 0.000 2.521 261 S HA 0.786 5.256 4.470 -0.000 0.000 0.295 261 S C -0.922 173.416 174.600 -0.437 0.000 1.098 261 S CA -0.725 57.276 58.200 -0.331 0.000 0.999 261 S CB 1.138 64.208 63.200 -0.216 0.000 1.034 261 S HN 0.775 nan 8.310 nan 0.000 0.483 262 L N 2.683 123.587 121.223 -0.531 0.000 2.280 262 L HA 0.501 4.841 4.340 -0.000 0.000 0.287 262 L C 0.037 176.750 176.870 -0.261 0.000 1.023 262 L CA -0.460 54.060 54.840 -0.533 0.000 0.819 262 L CB 1.452 43.044 42.059 -0.778 0.000 1.212 262 L HN 0.655 nan 8.230 nan 0.000 0.420 263 T N 1.327 115.920 114.554 0.065 0.000 2.907 263 T HA 0.311 4.661 4.350 -0.000 0.000 0.284 263 T C -0.566 174.459 174.700 0.542 0.000 1.004 263 T CA -0.349 61.949 62.100 0.329 0.000 1.063 263 T CB 1.522 70.543 68.868 0.256 0.000 0.992 263 T HN 0.685 nan 8.240 nan 0.000 0.483 264 c N 5.345 124.273 118.600 0.546 0.000 2.547 264 c HA 0.670 5.240 4.570 -0.000 0.000 0.327 264 c C -0.731 173.433 174.090 0.123 0.000 1.076 264 c CA -1.027 55.421 56.329 0.198 0.000 1.390 264 c CB -1.256 41.131 42.510 -0.205 0.000 1.918 264 c HN 0.860 nan 8.230 nan 0.000 0.438 265 L N 7.504 128.743 121.223 0.028 0.000 2.260 265 L HA 0.718 5.058 4.340 -0.000 0.000 0.289 265 L C -0.634 176.160 176.870 -0.127 0.000 1.057 265 L CA 0.290 55.016 54.840 -0.191 0.000 0.811 265 L CB 1.265 43.161 42.059 -0.273 0.000 1.184 265 L HN 0.520 nan 8.230 nan 0.000 0.429 266 V N 6.313 126.189 119.914 -0.064 0.000 2.347 266 V HA 0.550 4.670 4.120 -0.000 0.000 0.280 266 V C -0.089 176.080 176.094 0.125 0.000 1.021 266 V CA -0.561 61.750 62.300 0.019 0.000 0.847 266 V CB 1.065 32.947 31.823 0.098 0.000 0.990 266 V HN 0.901 nan 8.190 nan 0.000 0.444 267 K N 2.437 122.841 120.400 0.007 0.000 2.466 267 K HA 0.833 5.153 4.320 -0.000 0.000 0.260 267 K C 0.478 177.020 176.600 -0.096 0.000 1.011 267 K CA -0.435 55.819 56.287 -0.055 0.000 0.871 267 K CB 1.943 34.412 32.500 -0.052 0.000 1.404 267 K HN 0.918 nan 8.250 nan 0.000 0.450 268 G N 0.922 109.616 108.800 -0.176 0.000 2.273 268 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.280 268 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.280 268 G C -0.522 174.352 174.900 -0.043 0.000 1.047 268 G CA 0.715 45.752 45.100 -0.104 0.000 0.869 268 G HN 0.620 nan 8.290 nan 0.000 0.502 269 F N -2.280 117.681 119.950 0.018 0.000 2.507 269 F HA 0.818 5.345 4.527 -0.000 0.000 0.327 269 F C 0.747 176.629 175.800 0.136 0.000 1.068 269 F CA -2.744 55.211 58.000 -0.076 0.000 0.965 269 F CB 0.921 39.707 39.000 -0.356 0.000 1.192 269 F HN -0.035 nan 8.300 nan 0.000 0.476 270 Y N 1.716 122.269 120.300 0.422 0.000 2.296 270 Y HA 0.430 4.980 4.550 -0.000 0.000 0.271 270 Y C -1.865 174.274 175.900 0.398 0.000 1.102 270 Y CA -0.002 58.344 58.100 0.410 0.000 1.147 270 Y CB -0.502 38.110 38.460 0.252 0.000 1.070 270 Y HN 0.395 nan 8.280 nan 0.000 0.495 271 P HA 0.047 nan 4.420 nan 0.000 0.268 271 P C 0.053 177.150 177.300 -0.339 0.000 1.204 271 P CA 0.843 63.524 63.100 -0.698 0.000 0.768 271 P CB 1.162 32.647 31.700 -0.360 0.000 0.842 272 S N 0.282 115.646 115.700 -0.559 0.000 2.571 272 S HA -0.075 4.395 4.470 -0.000 0.000 0.245 272 S C 0.471 174.891 174.600 -0.301 0.000 0.976 272 S CA 0.855 58.751 58.200 -0.508 0.000 0.954 272 S CB -0.771 61.801 63.200 -1.048 0.000 0.756 272 S HN 0.511 nan 8.310 nan 0.000 0.535 273 D N 1.117 121.345 120.400 -0.286 0.000 2.295 273 D HA 0.504 5.144 4.640 -0.000 0.000 0.248 273 D C -0.245 175.895 176.300 -0.268 0.000 1.154 273 D CA 0.237 54.087 54.000 -0.249 0.000 0.857 273 D CB 1.188 41.848 40.800 -0.234 0.000 1.117 273 D HN 0.195 nan 8.370 nan 0.000 0.468 274 I N 0.404 120.822 120.570 -0.253 0.000 3.021 274 I HA 0.443 4.613 4.170 -0.000 0.000 0.305 274 I C -1.767 174.246 176.117 -0.172 0.000 1.434 274 I CA -0.631 60.508 61.300 -0.268 0.000 0.969 274 I CB 2.002 39.668 38.000 -0.556 0.000 1.328 274 I HN 0.390 nan 8.210 nan 0.000 0.486 275 A N 4.796 127.536 122.820 -0.134 0.000 2.375 275 A HA 0.787 5.107 4.320 -0.000 0.000 0.295 275 A C -1.768 175.773 177.584 -0.071 0.000 1.066 275 A CA -0.422 51.577 52.037 -0.063 0.000 0.722 275 A CB 1.533 20.519 19.000 -0.024 0.000 1.206 275 A HN 0.316 nan 8.150 nan 0.000 0.435 276 V N 2.861 122.758 119.914 -0.028 0.000 2.540 276 V HA 0.655 4.775 4.120 -0.000 0.000 0.302 276 V C -0.446 175.633 176.094 -0.025 0.000 1.035 276 V CA -0.416 61.839 62.300 -0.074 0.000 0.873 276 V CB 1.566 33.350 31.823 -0.064 0.000 0.992 276 V HN 1.037 nan 8.190 nan 0.000 0.428 277 E N 2.982 123.075 120.200 -0.179 0.000 2.331 277 E HA 0.555 4.905 4.350 -0.000 0.000 0.275 277 E C -1.918 174.489 176.600 -0.322 0.000 0.895 277 E CA -0.931 55.318 56.400 -0.253 0.000 0.753 277 E CB 1.751 31.409 29.700 -0.070 0.000 1.216 277 E HN 0.447 nan 8.360 nan 0.000 0.434 278 W N 1.273 122.268 121.300 -0.508 0.000 2.485 278 W HA 0.504 5.164 4.660 -0.000 0.000 0.364 278 W C -0.245 176.204 176.519 -0.117 0.000 1.171 278 W CA 0.002 57.204 57.345 -0.239 0.000 1.304 278 W CB 1.370 30.706 29.460 -0.206 0.000 1.335 278 W HN 0.747 nan 8.180 nan 0.000 0.643 279 E N -1.333 119.030 120.200 0.272 0.000 2.388 279 E HA 0.435 4.785 4.350 -0.000 0.000 0.282 279 E C -0.412 176.286 176.600 0.162 0.000 1.026 279 E CA -0.664 55.835 56.400 0.165 0.000 0.820 279 E CB 1.043 30.802 29.700 0.097 0.000 1.226 279 E HN 0.190 nan 8.360 nan 0.000 0.432 280 S N 2.222 117.942 115.700 0.034 0.000 2.755 280 S HA 0.278 4.748 4.470 -0.000 0.000 0.165 280 S C 0.751 175.299 174.600 -0.087 0.000 0.723 280 S CA 0.180 58.297 58.200 -0.138 0.000 0.867 280 S CB -0.718 62.255 63.200 -0.378 0.000 0.740 280 S HN 0.488 nan 8.310 nan 0.000 0.568 281 N N 1.630 120.274 118.700 -0.095 0.000 2.254 281 N HA 0.211 4.951 4.740 -0.000 0.000 0.252 281 N C 1.763 177.264 175.510 -0.016 0.000 1.311 281 N CA 0.969 53.988 53.050 -0.052 0.000 0.931 281 N CB -1.167 37.289 38.487 -0.053 0.000 1.088 281 N HN 0.569 nan 8.380 nan 0.000 0.421 282 G N -0.141 108.652 108.800 -0.011 0.000 2.430 282 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.216 282 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.216 282 G C 0.725 175.630 174.900 0.008 0.000 1.146 282 G CA 0.133 45.233 45.100 0.001 0.000 0.793 282 G HN 0.426 nan 8.290 nan 0.000 0.537 283 Q N 1.445 121.247 119.800 0.003 0.000 2.392 283 Q HA 0.175 4.515 4.340 -0.000 0.000 0.262 283 Q C -2.404 173.613 176.000 0.030 0.000 1.003 283 Q CA -1.553 54.259 55.803 0.015 0.000 0.888 283 Q CB 1.244 29.987 28.738 0.008 0.000 1.260 283 Q HN 0.130 nan 8.270 nan 0.000 0.435 284 P HA 0.164 nan 4.420 nan 0.000 0.288 284 P C -0.998 176.356 177.300 0.090 0.000 1.267 284 P CA -0.303 62.840 63.100 0.072 0.000 0.815 284 P CB 1.164 32.908 31.700 0.074 0.000 0.989 285 E N 2.369 122.641 120.200 0.120 0.000 2.366 285 E HA 0.068 4.418 4.350 -0.000 0.000 0.266 285 E C 0.830 177.541 176.600 0.185 0.000 1.051 285 E CA 0.032 56.518 56.400 0.143 0.000 0.884 285 E CB 0.736 30.547 29.700 0.186 0.000 1.006 285 E HN 0.539 nan 8.360 nan 0.000 0.417 286 N N 0.970 119.796 118.700 0.209 0.000 2.516 286 N HA -0.085 4.655 4.740 -0.000 0.000 0.197 286 N C 0.335 176.040 175.510 0.326 0.000 1.064 286 N CA -0.087 53.134 53.050 0.286 0.000 0.866 286 N CB -0.082 38.502 38.487 0.160 0.000 1.255 286 N HN 0.128 nan 8.380 nan 0.000 0.447 287 N N 0.435 119.252 118.700 0.194 0.000 2.671 287 N HA 0.104 4.843 4.740 -0.000 0.000 0.274 287 N C -1.523 174.053 175.510 0.110 0.000 1.188 287 N CA -0.390 52.717 53.050 0.095 0.000 1.065 287 N CB -0.324 38.185 38.487 0.037 0.000 1.415 287 N HN 0.445 nan 8.380 nan 0.000 0.511 288 Y N -0.369 119.899 120.300 -0.053 0.000 2.689 288 Y HA 0.693 5.243 4.550 -0.000 0.000 0.333 288 Y C -1.490 174.412 175.900 0.004 0.000 1.190 288 Y CA -1.306 56.741 58.100 -0.089 0.000 1.063 288 Y CB 1.149 39.532 38.460 -0.130 0.000 1.294 288 Y HN -0.161 nan 8.280 nan 0.000 0.466 289 K N 1.445 121.819 120.400 -0.042 0.000 2.553 289 K HA 0.447 4.767 4.320 -0.000 0.000 0.250 289 K C -1.430 175.264 176.600 0.157 0.000 0.953 289 K CA -0.585 55.658 56.287 -0.073 0.000 0.800 289 K CB 2.293 34.763 32.500 -0.051 0.000 1.243 289 K HN 0.952 nan 8.250 nan 0.000 0.435 290 T N 0.663 115.319 114.554 0.169 0.000 2.927 290 T HA 0.355 4.705 4.350 -0.000 0.000 0.281 290 T C 0.143 174.932 174.700 0.149 0.000 0.998 290 T CA -0.327 61.914 62.100 0.236 0.000 1.019 290 T CB 1.674 70.685 68.868 0.239 0.000 1.061 290 T HN 0.428 nan 8.240 nan 0.000 0.518 291 T N 1.591 116.246 114.554 0.168 0.000 2.945 291 T HA 0.517 4.867 4.350 -0.000 0.000 0.286 291 T C -2.556 172.199 174.700 0.090 0.000 1.025 291 T CA -2.145 60.029 62.100 0.123 0.000 1.039 291 T CB 0.719 69.683 68.868 0.161 0.000 1.068 291 T HN 0.221 nan 8.240 nan 0.000 0.497 292 P HA 0.225 nan 4.420 nan 0.000 0.268 292 P C -2.354 174.960 177.300 0.024 0.000 1.205 292 P CA -0.962 62.156 63.100 0.030 0.000 0.771 292 P CB -0.115 31.594 31.700 0.015 0.000 0.858 293 P HA -0.062 nan 4.420 nan 0.000 0.267 293 P C -0.836 176.494 177.300 0.050 0.000 1.195 293 P CA 0.536 63.713 63.100 0.128 0.000 0.773 293 P CB 0.447 32.250 31.700 0.171 0.000 0.837 294 V N 3.171 122.990 119.914 -0.159 0.000 2.577 294 V HA 0.151 4.271 4.120 -0.000 0.000 0.303 294 V C 0.290 176.143 176.094 -0.400 0.000 1.042 294 V CA -1.033 61.053 62.300 -0.358 0.000 0.872 294 V CB 1.662 32.910 31.823 -0.958 0.000 0.998 294 V HN 0.458 nan 8.190 nan 0.000 0.423 295 L N 4.692 125.671 121.223 -0.407 0.000 2.534 295 L HA 0.263 4.603 4.340 -0.000 0.000 0.271 295 L C 0.248 176.881 176.870 -0.396 0.000 1.178 295 L CA 1.031 55.309 54.840 -0.935 0.000 0.907 295 L CB 0.132 41.842 42.059 -0.581 0.000 1.164 295 L HN 0.748 nan 8.230 nan 0.000 0.482 296 D N 2.076 122.273 120.400 -0.339 0.000 2.340 296 D HA 0.094 4.734 4.640 -0.000 0.000 0.251 296 D C 0.702 176.938 176.300 -0.106 0.000 1.080 296 D CA 0.315 54.288 54.000 -0.044 0.000 0.971 296 D CB 1.788 42.614 40.800 0.044 0.000 1.137 296 D HN 0.743 nan 8.370 nan 0.000 0.475 297 S N 0.711 116.379 115.700 -0.052 0.000 2.693 297 S HA -0.171 4.299 4.470 -0.000 0.000 0.243 297 S C 0.678 175.245 174.600 -0.055 0.000 0.973 297 S CA 0.689 58.858 58.200 -0.051 0.000 0.969 297 S CB -0.201 62.978 63.200 -0.035 0.000 0.771 297 S HN 0.544 nan 8.310 nan 0.000 0.542 298 D N -1.100 119.259 120.400 -0.069 0.000 2.500 298 D HA 0.255 4.895 4.640 -0.000 0.000 0.217 298 D C 1.217 177.488 176.300 -0.048 0.000 1.159 298 D CA 0.361 54.330 54.000 -0.052 0.000 0.828 298 D CB -0.320 40.453 40.800 -0.044 0.000 1.039 298 D HN 0.469 nan 8.370 nan 0.000 0.512 299 G N 0.168 108.918 108.800 -0.084 0.000 2.141 299 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.231 299 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.231 299 G C 0.281 175.180 174.900 -0.001 0.000 0.984 299 G CA 0.359 45.431 45.100 -0.047 0.000 0.660 299 G HN 0.915 nan 8.290 nan 0.000 0.525 300 S N -0.893 114.742 115.700 -0.108 0.000 2.726 300 S HA 0.913 5.383 4.470 -0.000 0.000 0.308 300 S C -0.504 173.865 174.600 -0.386 0.000 1.115 300 S CA -1.009 57.174 58.200 -0.029 0.000 0.965 300 S CB 2.190 65.377 63.200 -0.022 0.000 1.145 300 S HN 0.469 nan 8.310 nan 0.000 0.532 301 F N 0.511 120.192 119.950 -0.449 0.000 2.575 301 F HA 0.813 5.340 4.527 -0.000 0.000 0.330 301 F C -0.239 174.867 175.800 -1.157 0.000 1.056 301 F CA -1.125 56.468 58.000 -0.679 0.000 0.964 301 F CB 1.758 40.465 39.000 -0.489 0.000 1.258 301 F HN 0.784 nan 8.300 nan 0.000 0.484 302 F N 1.198 120.833 119.950 -0.525 0.000 2.643 302 F HA 0.893 5.420 4.527 -0.000 0.000 0.314 302 F C -2.074 173.747 175.800 0.035 0.000 1.096 302 F CA -1.633 56.166 58.000 -0.335 0.000 0.953 302 F CB 1.621 40.483 39.000 -0.231 0.000 1.345 302 F HN 0.413 nan 8.300 nan 0.000 0.468 303 L N -0.024 121.367 121.223 0.281 0.000 2.794 303 L HA 0.652 4.992 4.340 -0.000 0.000 0.261 303 L C -2.387 174.625 176.870 0.236 0.000 0.989 303 L CA -1.543 53.438 54.840 0.235 0.000 0.900 303 L CB 0.916 43.108 42.059 0.223 0.000 1.473 303 L HN 0.775 nan 8.230 nan 0.000 0.414 304 Y N -0.170 120.288 120.300 0.262 0.000 2.487 304 Y HA 0.814 5.364 4.550 -0.000 0.000 0.337 304 Y C 0.407 176.449 175.900 0.237 0.000 1.076 304 Y CA -0.256 57.989 58.100 0.242 0.000 1.115 304 Y CB 2.419 41.010 38.460 0.218 0.000 1.235 304 Y HN 0.815 nan 8.280 nan 0.000 0.468 305 S N 2.105 118.090 115.700 0.475 0.000 2.532 305 S HA 0.414 4.884 4.470 -0.000 0.000 0.299 305 S C -1.237 173.690 174.600 0.544 0.000 1.105 305 S CA -0.874 57.645 58.200 0.532 0.000 1.018 305 S CB 0.617 64.187 63.200 0.617 0.000 1.021 305 S HN 0.605 nan 8.310 nan 0.000 0.483 306 K N 4.808 125.401 120.400 0.322 0.000 2.473 306 K HA 0.358 4.678 4.320 -0.000 0.000 0.246 306 K C -1.157 175.333 176.600 -0.183 0.000 1.011 306 K CA -0.610 55.709 56.287 0.053 0.000 0.984 306 K CB 0.640 33.153 32.500 0.022 0.000 1.250 306 K HN 0.607 nan 8.250 nan 0.000 0.454 307 L N 3.808 124.611 121.223 -0.700 0.000 2.315 307 L HA 0.229 4.569 4.340 -0.000 0.000 0.283 307 L C -0.551 176.029 176.870 -0.485 0.000 1.089 307 L CA 0.451 54.802 54.840 -0.815 0.000 0.833 307 L CB 1.113 42.159 42.059 -1.689 0.000 1.170 307 L HN 0.430 nan 8.230 nan 0.000 0.442 308 T N 5.361 119.767 114.554 -0.248 0.000 2.856 308 T HA 0.600 4.950 4.350 -0.000 0.000 0.292 308 T C -0.336 174.299 174.700 -0.109 0.000 0.980 308 T CA -0.123 61.873 62.100 -0.174 0.000 1.091 308 T CB 1.166 69.973 68.868 -0.101 0.000 0.936 308 T HN 0.600 nan 8.240 nan 0.000 0.503 309 V N 0.096 119.952 119.914 -0.096 0.000 3.188 309 V HA 0.627 4.747 4.120 -0.000 0.000 0.305 309 V C -1.192 174.919 176.094 0.027 0.000 1.232 309 V CA -1.552 60.758 62.300 0.017 0.000 1.043 309 V CB 1.961 33.842 31.823 0.098 0.000 1.068 309 V HN 0.725 nan 8.190 nan 0.000 0.439 310 D N 1.349 121.800 120.400 0.084 0.000 2.389 310 D HA 0.229 4.869 4.640 -0.000 0.000 0.247 310 D C 0.893 177.262 176.300 0.116 0.000 1.128 310 D CA 0.042 54.089 54.000 0.078 0.000 0.884 310 D CB 1.363 42.213 40.800 0.084 0.000 1.194 310 D HN 0.826 nan 8.370 nan 0.000 0.441 311 K N 1.056 121.511 120.400 0.091 0.000 2.281 311 K HA -0.171 4.149 4.320 -0.000 0.000 0.203 311 K C 1.148 177.857 176.600 0.181 0.000 1.046 311 K CA 0.990 57.360 56.287 0.137 0.000 0.938 311 K CB 0.114 32.669 32.500 0.092 0.000 0.737 311 K HN 0.297 nan 8.250 nan 0.000 0.458 312 S N 0.281 116.062 115.700 0.134 0.000 2.436 312 S HA 0.006 4.475 4.470 -0.000 0.000 0.228 312 S C 1.644 176.328 174.600 0.140 0.000 1.014 312 S CA 0.621 58.889 58.200 0.113 0.000 0.950 312 S CB -0.021 63.225 63.200 0.077 0.000 0.784 312 S HN 0.361 nan 8.310 nan 0.000 0.504 313 R N 0.027 120.645 120.500 0.198 0.000 2.119 313 R HA 0.044 4.384 4.340 -0.000 0.000 0.222 313 R C 2.097 178.627 176.300 0.383 0.000 1.088 313 R CA 0.746 56.994 56.100 0.246 0.000 0.984 313 R CB -0.182 30.277 30.300 0.266 0.000 0.884 313 R HN 0.572 nan 8.270 nan 0.000 0.447 314 W N 2.173 123.578 121.300 0.175 0.000 2.353 314 W HA -0.245 4.415 4.660 -0.000 0.000 0.319 314 W C 1.325 177.908 176.519 0.106 0.000 1.207 314 W CA 1.308 58.722 57.345 0.114 0.000 1.291 314 W CB -0.047 29.396 29.460 -0.029 0.000 1.159 314 W HN 0.136 nan 8.180 nan 0.000 0.478 315 Q N 0.156 119.953 119.800 -0.004 0.000 2.291 315 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 315 Q C 1.948 177.874 176.000 -0.123 0.000 0.976 315 Q CA 1.233 56.944 55.803 -0.152 0.000 0.875 315 Q CB -0.330 28.406 28.738 -0.002 0.000 0.927 315 Q HN 0.535 nan 8.270 nan 0.000 0.450 316 Q N -0.547 119.230 119.800 -0.038 0.000 2.466 316 Q HA 0.050 4.390 4.340 -0.000 0.000 0.210 316 Q C 0.879 176.841 176.000 -0.063 0.000 0.961 316 Q CA 0.279 56.064 55.803 -0.030 0.000 0.953 316 Q CB 0.381 29.127 28.738 0.013 0.000 1.011 316 Q HN 0.467 nan 8.270 nan 0.000 0.516 317 G N 1.653 110.365 108.800 -0.148 0.000 2.972 317 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.265 317 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.265 317 G C -0.216 174.662 174.900 -0.037 0.000 1.506 317 G CA -0.237 44.767 45.100 -0.161 0.000 1.016 317 G HN 0.539 nan 8.290 nan 0.000 0.563 318 N N -1.067 117.638 118.700 0.008 0.000 4.257 318 N HA -0.028 4.712 4.740 -0.000 0.000 0.328 318 N C -0.238 175.369 175.510 0.162 0.000 1.780 318 N CA 1.118 54.183 53.050 0.025 0.000 3.126 318 N CB 0.016 38.466 38.487 -0.062 0.000 0.291 318 N HN 1.806 nan 8.380 nan 0.000 0.900 319 V N 0.484 120.453 119.914 0.091 0.000 2.384 319 V HA 0.790 4.910 4.120 -0.000 0.000 0.287 319 V C -0.525 175.740 176.094 0.285 0.000 1.020 319 V CA -0.649 61.814 62.300 0.271 0.000 0.850 319 V CB 0.878 32.796 31.823 0.159 0.000 0.987 319 V HN 0.416 nan 8.190 nan 0.000 0.436 320 F N 3.122 123.218 119.950 0.244 0.000 2.483 320 F HA 0.910 5.437 4.527 -0.000 0.000 0.329 320 F C 0.692 176.648 175.800 0.260 0.000 1.064 320 F CA -0.689 57.477 58.000 0.276 0.000 0.986 320 F CB 2.048 41.267 39.000 0.364 0.000 1.218 320 F HN 0.855 nan 8.300 nan 0.000 0.484 321 S N -0.302 115.643 115.700 0.408 0.000 2.541 321 S HA 0.670 5.140 4.470 -0.000 0.000 0.271 321 S C -1.059 173.484 174.600 -0.094 0.000 1.133 321 S CA -1.119 57.166 58.200 0.141 0.000 0.876 321 S CB 0.878 64.127 63.200 0.083 0.000 1.105 321 S HN 1.032 nan 8.310 nan 0.000 0.470 322 c N 1.279 119.590 118.600 -0.483 0.000 2.341 322 c HA 0.897 5.467 4.570 -0.000 0.000 0.338 322 c C 0.171 173.965 174.090 -0.493 0.000 1.257 322 c CA -0.547 55.287 56.329 -0.826 0.000 1.883 322 c CB 0.139 41.763 42.510 -1.476 0.000 2.334 322 c HN 0.781 nan 8.230 nan 0.000 0.524 323 S N 2.428 117.882 115.700 -0.410 0.000 2.433 323 S HA 0.666 5.136 4.470 -0.000 0.000 0.310 323 S C 0.074 174.446 174.600 -0.381 0.000 1.097 323 S CA -0.456 57.502 58.200 -0.403 0.000 1.103 323 S CB 1.167 64.286 63.200 -0.135 0.000 0.992 323 S HN 0.762 nan 8.310 nan 0.000 0.469 324 V N 3.812 123.458 119.914 -0.447 0.000 3.093 324 V HA 0.641 4.761 4.120 -0.000 0.000 0.320 324 V C -0.122 175.822 176.094 -0.249 0.000 1.093 324 V CA -0.851 61.264 62.300 -0.308 0.000 1.016 324 V CB 1.616 33.265 31.823 -0.290 0.000 1.096 324 V HN 0.845 nan 8.190 nan 0.000 0.452 325 M N 2.317 121.827 119.600 -0.150 0.000 2.365 325 M HA 0.537 5.017 4.480 -0.000 0.000 0.287 325 M C -1.448 174.830 176.300 -0.037 0.000 1.154 325 M CA -0.337 54.931 55.300 -0.054 0.000 0.941 325 M CB 2.359 34.969 32.600 0.016 0.000 1.704 325 M HN 0.938 nan 8.290 nan 0.000 0.479 326 H N 1.218 120.172 119.070 -0.193 0.000 3.093 326 H HA 0.132 4.688 4.556 -0.000 0.000 0.312 326 H C -0.608 174.461 175.328 -0.433 0.000 1.213 326 H CA -0.214 55.661 56.048 -0.288 0.000 1.366 326 H CB 1.459 31.041 29.762 -0.300 0.000 1.998 326 H HN 0.763 nan 8.280 nan 0.000 0.522 327 E N 2.750 122.329 120.200 -1.035 0.000 2.187 327 E HA -0.095 4.255 4.350 -0.000 0.000 0.199 327 E C 1.674 177.939 176.600 -0.558 0.000 1.004 327 E CA 1.668 57.355 56.400 -1.188 0.000 0.813 327 E CB -0.063 29.216 29.700 -0.701 0.000 0.736 327 E HN 0.510 nan 8.360 nan 0.000 0.468 328 A N 0.481 123.296 122.820 -0.009 0.000 2.278 328 A HA 0.197 4.517 4.320 -0.000 0.000 0.212 328 A C 0.321 178.002 177.584 0.163 0.000 1.213 328 A CA -0.074 52.078 52.037 0.192 0.000 0.840 328 A CB -0.302 18.904 19.000 0.342 0.000 0.866 328 A HN 0.099 nan 8.150 nan 0.000 0.489 329 L N -1.157 120.153 121.223 0.146 0.000 2.343 329 L HA 0.262 4.602 4.340 -0.000 0.000 0.275 329 L C 1.833 178.843 176.870 0.233 0.000 1.056 329 L CA -0.899 54.034 54.840 0.155 0.000 0.804 329 L CB 0.549 42.677 42.059 0.116 0.000 1.203 329 L HN 0.437 nan 8.230 nan 0.000 0.440 330 H N 2.523 121.667 119.070 0.123 0.000 2.407 330 H HA -0.229 4.327 4.556 -0.000 0.000 0.293 330 H C 0.510 175.917 175.328 0.131 0.000 1.122 330 H CA 2.013 58.130 56.048 0.115 0.000 1.232 330 H CB 0.443 30.253 29.762 0.080 0.000 1.361 330 H HN 0.563 nan 8.280 nan 0.000 0.498 331 N N -1.019 117.925 118.700 0.406 0.000 2.536 331 N HA 0.012 4.752 4.740 -0.000 0.000 0.286 331 N C -0.826 174.878 175.510 0.324 0.000 1.577 331 N CA -0.137 53.096 53.050 0.306 0.000 0.883 331 N CB 0.176 38.826 38.487 0.272 0.000 1.390 331 N HN 0.473 nan 8.380 nan 0.000 0.491 332 H N -0.748 118.401 119.070 0.132 0.000 2.884 332 H HA -0.275 4.281 4.556 -0.000 0.000 0.289 332 H C -0.979 174.444 175.328 0.159 0.000 1.142 332 H CA 1.191 57.300 56.048 0.102 0.000 1.158 332 H CB -0.961 28.831 29.762 0.051 0.000 1.325 332 H HN 0.488 nan 8.280 nan 0.000 0.366 333 Y N -0.499 119.878 120.300 0.129 0.000 2.592 333 Y HA 0.487 5.037 4.550 -0.000 0.000 0.334 333 Y C -1.004 174.914 175.900 0.030 0.000 1.136 333 Y CA -0.075 58.057 58.100 0.053 0.000 1.042 333 Y CB 2.365 40.848 38.460 0.039 0.000 1.325 333 Y HN 0.081 nan 8.280 nan 0.000 0.457 334 T N 3.986 118.063 114.554 -0.795 0.000 2.957 334 T HA 0.550 4.900 4.350 -0.000 0.000 0.336 334 T C -2.278 171.926 174.700 -0.826 0.000 1.462 334 T CA -0.619 61.156 62.100 -0.542 0.000 1.073 334 T CB 1.270 69.999 68.868 -0.232 0.000 1.319 334 T HN 0.916 nan 8.240 nan 0.000 0.485 335 Q N 2.071 121.615 119.800 -0.427 0.000 2.389 335 Q HA 0.853 5.193 4.340 -0.000 0.000 0.277 335 Q C -1.572 174.338 176.000 -0.150 0.000 1.082 335 Q CA -0.997 54.626 55.803 -0.300 0.000 0.810 335 Q CB 1.966 30.632 28.738 -0.119 0.000 1.374 335 Q HN 0.407 nan 8.270 nan 0.000 0.422 336 K N 0.843 121.153 120.400 -0.150 0.000 2.507 336 K HA 0.571 4.890 4.320 -0.000 0.000 0.252 336 K C -1.205 175.376 176.600 -0.031 0.000 0.943 336 K CA -0.359 55.883 56.287 -0.077 0.000 0.808 336 K CB 2.130 34.574 32.500 -0.094 0.000 1.142 336 K HN 0.763 nan 8.250 nan 0.000 0.426 337 S N 4.356 120.079 115.700 0.039 0.000 2.617 337 S HA 0.762 5.231 4.470 -0.000 0.000 0.269 337 S C -0.878 173.817 174.600 0.160 0.000 1.292 337 S CA -0.670 57.596 58.200 0.111 0.000 1.010 337 S CB 0.229 63.499 63.200 0.117 0.000 0.944 337 S HN 0.546 nan 8.310 nan 0.000 0.536 338 L N 1.358 122.737 121.223 0.260 0.000 2.513 338 L HA 0.857 5.197 4.340 -0.000 0.000 0.261 338 L C -0.949 176.194 176.870 0.455 0.000 0.945 338 L CA -0.533 54.495 54.840 0.312 0.000 0.848 338 L CB 0.733 42.969 42.059 0.295 0.000 1.334 338 L HN 0.856 nan 8.230 nan 0.000 0.407 339 S N 2.269 118.199 115.700 0.384 0.000 2.596 339 S HA 0.665 5.135 4.470 -0.000 0.000 0.270 339 S C -0.808 173.682 174.600 -0.183 0.000 1.155 339 S CA -0.894 57.419 58.200 0.188 0.000 0.827 339 S CB 1.833 65.107 63.200 0.124 0.000 1.130 339 S HN 0.989 nan 8.310 nan 0.000 0.467 340 L N 3.269 123.951 121.223 -0.902 0.000 2.584 340 L HA 0.350 4.690 4.340 -0.000 0.000 0.272 340 L C 0.415 177.134 176.870 -0.253 0.000 1.195 340 L CA 0.664 55.051 54.840 -0.755 0.000 0.920 340 L CB 0.016 41.519 42.059 -0.926 0.000 1.173 340 L HN 0.873 nan 8.230 nan 0.000 0.489 341 S N 5.380 121.029 115.700 -0.085 0.000 2.439 341 S HA 0.535 5.005 4.470 -0.000 0.000 0.282 341 S C -2.145 172.436 174.600 -0.032 0.000 1.170 341 S CA -1.224 56.961 58.200 -0.025 0.000 1.054 341 S CB 0.394 63.614 63.200 0.034 0.000 0.956 341 S HN 0.635 nan 8.310 nan 0.000 0.490 342 P HA 0.267 nan 4.420 nan 0.000 0.259 342 P C 0.492 177.785 177.300 -0.011 0.000 1.635 342 P CA 0.032 63.114 63.100 -0.029 0.000 1.199 342 P CB -0.204 31.478 31.700 -0.030 0.000 1.850 343 G N 2.883 111.680 108.800 -0.005 0.000 2.503 343 G HA2 0.347 4.307 3.960 -0.000 0.000 0.257 343 G HA3 0.347 4.307 3.960 -0.000 0.000 0.257 343 G C 0.096 174.996 174.900 0.000 0.000 1.214 343 G CA -0.562 44.540 45.100 0.003 0.000 0.839 343 G HN 0.268 nan 8.290 nan 0.000 0.559 344 K N 0.000 120.401 120.400 0.002 0.000 2.780 344 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 344 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 344 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543