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 3knu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIFNVLTIFP QMFPGPLGVS NLGSALKKGL WTLNVFDIRA FANNXHNTVD DATA SEQUENCE DTPYGGGPGM LLRADVLGRC IDEVLSLHPN TKLMFTSPRG VSFTQDIARQ DATA SEQUENCE TMNFDNITLL CGRFEGIDER VVDFYKLQEV SIGDYVLSGG ELAAMVIIDT DATA SEQUENCE CVRMVPGVIX XXXXXXXXXX XXXLEYPQYT RPASWKGMEV PEVLLTGNHG DATA SEQUENCE EIEKWRRNAS LS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.336 55.300 0.061 0.000 0.988 1 M CB 0.000 32.645 32.600 0.075 0.000 1.302 2 I N 4.103 124.623 120.570 -0.084 0.000 2.436 2 I HA 0.498 4.668 4.170 0.000 0.000 0.289 2 I C -1.389 174.591 176.117 -0.228 0.000 1.010 2 I CA -0.462 60.807 61.300 -0.051 0.000 1.098 2 I CB 1.762 39.690 38.000 -0.120 0.000 1.266 2 I HN 0.487 nan 8.210 nan 0.000 0.434 3 F N 4.494 124.525 119.950 0.134 0.000 2.444 3 F HA 0.426 4.954 4.527 0.000 0.000 0.342 3 F C 0.159 175.998 175.800 0.066 0.000 1.121 3 F CA -0.704 57.356 58.000 0.099 0.000 0.997 3 F CB 1.436 40.549 39.000 0.189 0.000 1.130 3 F HN 0.377 nan 8.300 nan 0.000 0.454 4 N N 3.299 122.110 118.700 0.184 0.000 2.444 4 N HA 0.378 5.118 4.740 0.000 0.000 0.262 4 N C -1.145 174.439 175.510 0.123 0.000 0.974 4 N CA -0.343 52.820 53.050 0.189 0.000 0.933 4 N CB 2.352 40.909 38.487 0.117 0.000 1.137 4 N HN 0.198 nan 8.380 nan 0.000 0.498 5 V N 3.272 123.234 119.914 0.080 0.000 2.394 5 V HA 0.411 4.531 4.120 0.000 0.000 0.282 5 V C 0.181 176.261 176.094 -0.023 0.000 1.031 5 V CA -0.756 61.494 62.300 -0.083 0.000 0.881 5 V CB 1.393 32.948 31.823 -0.446 0.000 0.982 5 V HN 0.416 nan 8.190 nan 0.000 0.451 6 L N 4.667 125.874 121.223 -0.026 0.000 2.280 6 L HA 0.765 5.105 4.340 0.000 0.000 0.287 6 L C -0.058 176.827 176.870 0.025 0.000 1.023 6 L CA -0.032 54.812 54.840 0.007 0.000 0.819 6 L CB 1.530 43.544 42.059 -0.074 0.000 1.212 6 L HN 0.690 nan 8.230 nan 0.000 0.420 7 T N 2.272 116.859 114.554 0.055 0.000 2.889 7 T HA 0.418 4.768 4.350 0.000 0.000 0.315 7 T C 0.552 175.287 174.700 0.058 0.000 1.291 7 T CA -0.614 61.542 62.100 0.093 0.000 1.028 7 T CB 1.578 70.554 68.868 0.181 0.000 1.235 7 T HN 0.574 nan 8.240 nan 0.000 0.491 8 I N 0.175 120.718 120.570 -0.044 0.000 3.684 8 I HA 0.443 4.613 4.170 0.000 0.000 0.304 8 I C -0.626 175.240 176.117 -0.417 0.000 1.278 8 I CA 0.237 61.397 61.300 -0.233 0.000 1.272 8 I CB -0.176 37.606 38.000 -0.362 0.000 1.029 8 I HN 0.292 nan 8.210 nan 0.000 0.458 9 F N 3.121 123.144 119.950 0.122 0.000 2.530 9 F HA 0.451 4.979 4.527 0.000 0.000 0.318 9 F C -1.482 174.443 175.800 0.208 0.000 1.356 9 F CA -2.621 55.455 58.000 0.128 0.000 1.135 9 F CB 0.205 39.259 39.000 0.091 0.000 1.315 9 F HN -0.085 nan 8.300 nan 0.000 0.549 10 P HA -0.257 nan 4.420 nan 0.000 0.218 10 P C 1.444 178.929 177.300 0.307 0.000 1.148 10 P CA 1.421 64.686 63.100 0.275 0.000 0.822 10 P CB 0.226 32.012 31.700 0.144 0.000 0.784 11 Q N -0.187 119.755 119.800 0.237 0.000 2.364 11 Q HA -0.080 4.261 4.340 0.000 0.000 0.207 11 Q C 1.895 177.964 176.000 0.115 0.000 0.970 11 Q CA 1.111 57.010 55.803 0.160 0.000 0.888 11 Q CB -1.230 27.581 28.738 0.120 0.000 0.951 11 Q HN 0.329 nan 8.270 nan 0.000 0.469 12 M N -0.343 119.327 119.600 0.117 0.000 2.374 12 M HA 0.059 4.539 4.480 0.000 0.000 0.264 12 M C -0.175 175.975 176.300 -0.251 0.000 1.067 12 M CA 0.779 56.008 55.300 -0.117 0.000 1.103 12 M CB 0.024 32.457 32.600 -0.279 0.000 1.402 12 M HN 0.005 nan 8.290 nan 0.000 0.444 13 F N -0.038 119.941 119.950 0.048 0.000 2.470 13 F HA 0.283 4.811 4.527 0.000 0.000 0.329 13 F C -1.179 174.639 175.800 0.030 0.000 1.072 13 F CA -2.174 55.853 58.000 0.045 0.000 0.989 13 F CB 0.070 39.106 39.000 0.061 0.000 1.193 13 F HN -0.141 nan 8.300 nan 0.000 0.481 14 P HA 0.037 nan 4.420 nan 0.000 0.223 14 P C 0.974 178.311 177.300 0.062 0.000 1.151 14 P CA 1.402 64.631 63.100 0.215 0.000 0.787 14 P CB 0.028 31.817 31.700 0.147 0.000 0.788 15 G N 1.174 109.967 108.800 -0.012 0.000 2.622 15 G HA2 -0.279 3.681 3.960 0.000 0.000 0.307 15 G HA3 -0.279 3.681 3.960 0.000 0.000 0.307 15 G C -1.417 173.460 174.900 -0.038 0.000 1.226 15 G CA 0.823 45.875 45.100 -0.080 0.000 0.997 15 G HN 0.167 nan 8.290 nan 0.000 0.551 16 P HA 0.027 nan 4.420 nan 0.000 0.221 16 P C 1.965 179.279 177.300 0.023 0.000 1.145 16 P CA 1.311 64.392 63.100 -0.031 0.000 0.795 16 P CB -0.162 31.502 31.700 -0.060 0.000 0.775 17 L N -2.158 119.106 121.223 0.069 0.000 2.478 17 L HA 0.091 4.431 4.340 0.000 0.000 0.223 17 L C 2.081 179.090 176.870 0.231 0.000 1.140 17 L CA 0.921 55.870 54.840 0.182 0.000 0.842 17 L CB -0.879 41.368 42.059 0.313 0.000 0.953 17 L HN 0.029 nan 8.230 nan 0.000 0.452 18 G N -0.602 108.278 108.800 0.134 0.000 3.284 18 G HA2 0.283 4.243 3.960 0.000 0.000 0.236 18 G HA3 0.283 4.243 3.960 0.000 0.000 0.236 18 G C 0.105 175.051 174.900 0.076 0.000 1.158 18 G CA 0.012 45.173 45.100 0.103 0.000 0.774 18 G HN 0.046 nan 8.290 nan 0.000 0.545 19 V N 0.005 119.965 119.914 0.076 0.000 2.628 19 V HA 0.652 4.772 4.120 0.000 0.000 0.306 19 V C 1.022 177.150 176.094 0.056 0.000 1.045 19 V CA 0.428 62.757 62.300 0.049 0.000 0.905 19 V CB 1.398 33.235 31.823 0.024 0.000 0.997 19 V HN 0.591 nan 8.190 nan 0.000 0.436 20 S N 4.479 120.205 115.700 0.042 0.000 3.736 20 S HA -0.344 4.126 4.470 0.000 0.000 0.627 20 S C 1.380 176.016 174.600 0.061 0.000 2.426 20 S CA 2.186 60.410 58.200 0.039 0.000 4.022 20 S CB -1.442 61.772 63.200 0.024 0.000 0.237 20 S HN 0.995 nan 8.310 nan 0.000 0.967 21 N N 1.177 119.910 118.700 0.056 0.000 2.069 21 N HA -0.024 4.716 4.740 0.000 0.000 0.191 21 N C 1.914 177.501 175.510 0.129 0.000 1.031 21 N CA 1.898 54.992 53.050 0.073 0.000 0.852 21 N CB -0.370 38.145 38.487 0.046 0.000 1.018 21 N HN 0.458 nan 8.380 nan 0.000 0.423 22 L N 0.110 121.413 121.223 0.132 0.000 2.012 22 L HA -0.145 4.195 4.340 0.000 0.000 0.210 22 L C 2.593 179.708 176.870 0.407 0.000 1.073 22 L CA 1.502 56.495 54.840 0.255 0.000 0.748 22 L CB -1.080 41.080 42.059 0.167 0.000 0.891 22 L HN 0.334 nan 8.230 nan 0.000 0.431 23 G N -0.192 108.747 108.800 0.232 0.000 2.418 23 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 23 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 23 G C 1.797 176.767 174.900 0.117 0.000 1.158 23 G CA 1.048 46.245 45.100 0.163 0.000 0.771 23 G HN 0.517 nan 8.290 nan 0.000 0.545 24 S N 1.128 116.895 115.700 0.112 0.000 2.387 24 S HA 0.231 4.701 4.470 0.000 0.000 0.226 24 S C 2.605 177.264 174.600 0.098 0.000 1.026 24 S CA 1.286 59.534 58.200 0.079 0.000 0.972 24 S CB -0.413 62.825 63.200 0.063 0.000 0.814 24 S HN 0.555 nan 8.310 nan 0.000 0.477 25 A N 1.760 124.688 122.820 0.180 0.000 1.972 25 A HA 0.061 4.381 4.320 0.000 0.000 0.219 25 A C 2.186 179.855 177.584 0.142 0.000 1.169 25 A CA 1.484 53.665 52.037 0.241 0.000 0.635 25 A CB -0.823 18.411 19.000 0.389 0.000 0.810 25 A HN 0.480 nan 8.150 nan 0.000 0.446 26 L N -0.039 121.196 121.223 0.020 0.000 1.994 26 L HA -0.090 4.250 4.340 0.000 0.000 0.208 26 L C 2.873 179.603 176.870 -0.235 0.000 1.071 26 L CA 3.081 57.655 54.840 -0.443 0.000 0.745 26 L CB -0.924 40.849 42.059 -0.478 0.000 0.892 26 L HN 0.412 nan 8.230 nan 0.000 0.431 27 K N -0.028 120.311 120.400 -0.102 0.000 2.063 27 K HA -0.174 4.147 4.320 0.000 0.000 0.208 27 K C 2.258 178.833 176.600 -0.041 0.000 1.048 27 K CA 2.321 58.571 56.287 -0.062 0.000 0.928 27 K CB -1.731 30.755 32.500 -0.023 0.000 0.713 27 K HN 0.536 nan 8.250 nan 0.000 0.442 28 K N -0.385 120.007 120.400 -0.012 0.000 2.486 28 K HA 0.323 4.643 4.320 0.000 0.000 0.194 28 K C 1.914 178.516 176.600 0.003 0.000 1.033 28 K CA 1.194 57.486 56.287 0.007 0.000 1.004 28 K CB -1.127 31.394 32.500 0.035 0.000 0.798 28 K HN 1.721 nan 8.250 nan 0.000 0.495 29 G N 0.002 108.783 108.800 -0.032 0.000 2.176 29 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 29 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 29 G C 0.932 175.851 174.900 0.032 0.000 1.024 29 G CA 0.379 45.457 45.100 -0.037 0.000 0.755 29 G HN 0.446 nan 8.290 nan 0.000 0.507 30 L N -1.337 119.943 121.223 0.096 0.000 2.291 30 L HA 0.197 4.537 4.340 0.000 0.000 0.214 30 L C 1.748 178.803 176.870 0.308 0.000 1.120 30 L CA 1.118 56.069 54.840 0.185 0.000 0.799 30 L CB -0.243 41.944 42.059 0.213 0.000 0.925 30 L HN 0.669 nan 8.230 nan 0.000 0.446 31 W N -1.607 119.734 121.300 0.068 0.000 3.047 31 W HA 0.568 5.228 4.660 0.001 0.000 0.341 31 W C -1.198 175.374 176.519 0.089 0.000 1.225 31 W CA -0.876 56.524 57.345 0.092 0.000 1.150 31 W CB 0.828 30.373 29.460 0.142 0.000 1.470 31 W HN -0.453 nan 8.180 nan 0.000 0.578 32 T N 2.625 117.237 114.554 0.095 0.000 2.861 32 T HA 0.528 4.878 4.350 0.000 0.000 0.287 32 T C -1.361 173.332 174.700 -0.011 0.000 1.003 32 T CA -0.519 61.517 62.100 -0.107 0.000 0.977 32 T CB 2.121 70.990 68.868 0.003 0.000 0.996 32 T HN 0.413 nan 8.240 nan 0.000 0.448 33 L N 3.702 124.814 121.223 -0.184 0.000 2.372 33 L HA 0.542 4.882 4.340 0.000 0.000 0.273 33 L C -1.146 175.717 176.870 -0.012 0.000 0.989 33 L CA -0.469 54.364 54.840 -0.012 0.000 0.841 33 L CB 1.021 43.005 42.059 -0.126 0.000 1.225 33 L HN 0.483 nan 8.230 nan 0.000 0.414 34 N N 4.718 123.459 118.700 0.068 0.000 2.424 34 N HA 0.414 5.155 4.740 0.000 0.000 0.271 34 N C -1.193 174.332 175.510 0.024 0.000 0.985 34 N CA -0.329 52.730 53.050 0.015 0.000 0.921 34 N CB 2.503 41.073 38.487 0.138 0.000 1.149 34 N HN 0.339 nan 8.380 nan 0.000 0.492 35 V N 3.795 123.642 119.914 -0.113 0.000 2.313 35 V HA 0.383 4.503 4.120 0.000 0.000 0.278 35 V C -0.308 175.733 176.094 -0.088 0.000 1.017 35 V CA -0.647 61.598 62.300 -0.093 0.000 0.823 35 V CB -0.213 31.528 31.823 -0.137 0.000 1.010 35 V HN 0.441 nan 8.190 nan 0.000 0.443 36 F N 2.546 122.486 119.950 -0.017 0.000 2.404 36 F HA 0.359 4.886 4.527 0.000 0.000 0.345 36 F C 0.699 176.550 175.800 0.086 0.000 1.110 36 F CA -0.345 57.699 58.000 0.073 0.000 1.130 36 F CB 1.080 40.108 39.000 0.048 0.000 1.129 36 F HN 0.412 nan 8.300 nan 0.000 0.500 37 D N 4.363 124.928 120.400 0.274 0.000 2.365 37 D HA 0.161 4.802 4.640 0.000 0.000 0.237 37 D C 1.166 177.646 176.300 0.301 0.000 1.190 37 D CA 0.114 54.235 54.000 0.202 0.000 0.867 37 D CB 0.573 41.438 40.800 0.109 0.000 1.050 37 D HN 0.508 nan 8.370 nan 0.000 0.491 38 I N 3.554 124.256 120.570 0.221 0.000 2.315 38 I HA -0.308 3.862 4.170 0.000 0.000 0.251 38 I C 2.320 178.576 176.117 0.232 0.000 1.125 38 I CA 0.866 62.300 61.300 0.224 0.000 1.392 38 I CB -0.055 38.000 38.000 0.092 0.000 1.065 38 I HN 0.358 nan 8.210 nan 0.000 0.424 39 R N 0.868 121.444 120.500 0.126 0.000 2.152 39 R HA -0.113 4.227 4.340 0.000 0.000 0.232 39 R C 2.282 178.611 176.300 0.049 0.000 1.117 39 R CA 1.342 57.483 56.100 0.069 0.000 0.981 39 R CB -0.504 29.808 30.300 0.019 0.000 0.870 39 R HN 0.370 nan 8.270 nan 0.000 0.451 40 A N 0.292 123.131 122.820 0.032 0.000 2.172 40 A HA -0.054 4.266 4.320 0.000 0.000 0.216 40 A C 1.211 178.594 177.584 -0.335 0.000 1.154 40 A CA 0.825 52.756 52.037 -0.176 0.000 0.701 40 A CB -0.249 18.576 19.000 -0.292 0.000 0.789 40 A HN 0.224 nan 8.150 nan 0.000 0.465 41 F N -1.278 118.685 119.950 0.021 0.000 2.664 41 F HA 0.369 4.896 4.527 0.000 0.000 0.303 41 F C 2.149 177.951 175.800 0.003 0.000 1.092 41 F CA 0.081 58.091 58.000 0.016 0.000 1.305 41 F CB 0.008 39.020 39.000 0.020 0.000 1.054 41 F HN 0.222 nan 8.300 nan 0.000 0.565 42 A N 0.516 123.398 122.820 0.103 0.000 1.841 42 A HA -0.185 4.135 4.320 0.000 0.000 0.216 42 A C 1.038 178.641 177.584 0.032 0.000 1.199 42 A CA 1.386 53.457 52.037 0.056 0.000 0.621 42 A CB -0.661 18.354 19.000 0.026 0.000 0.835 42 A HN 0.424 nan 8.150 nan 0.000 0.445 43 N N 0.397 119.101 118.700 0.005 0.000 2.681 43 N HA -0.163 4.577 4.740 0.000 0.000 0.259 43 N C -0.608 174.900 175.510 -0.002 0.000 1.066 43 N CA 1.405 54.453 53.050 -0.003 0.000 0.717 43 N CB -1.756 36.735 38.487 0.008 0.000 0.885 43 N HN 1.009 nan 8.380 nan 0.000 0.547 47 N N 0.185 118.877 118.700 -0.014 0.000 2.921 47 N HA -0.122 4.618 4.740 0.000 0.000 0.248 47 N C 0.233 175.737 175.510 -0.009 0.000 1.118 47 N CA 1.628 54.672 53.050 -0.010 0.000 0.740 47 N CB -1.391 37.091 38.487 -0.009 0.000 1.091 47 N HN 1.386 nan 8.380 nan 0.000 0.553 48 T N -2.995 111.549 114.554 -0.017 0.000 2.829 48 T HA 0.591 4.941 4.350 0.000 0.000 0.282 48 T C 1.490 176.173 174.700 -0.027 0.000 0.990 48 T CA -0.205 61.877 62.100 -0.030 0.000 1.028 48 T CB 1.793 70.627 68.868 -0.057 0.000 0.951 48 T HN 0.434 nan 8.240 nan 0.000 0.460 49 V N -1.188 118.711 119.914 -0.024 0.000 3.471 49 V HA 0.290 4.410 4.120 0.000 0.000 0.258 49 V C 0.219 176.280 176.094 -0.055 0.000 1.192 49 V CA 0.237 62.536 62.300 -0.002 0.000 1.116 49 V CB -0.760 31.099 31.823 0.060 0.000 0.792 49 V HN 0.987 nan 8.190 nan 0.000 0.459 50 D N -1.280 119.022 120.400 -0.164 0.000 2.547 50 D HA 0.567 5.207 4.640 0.000 0.000 0.231 50 D C -1.409 174.732 176.300 -0.265 0.000 1.099 50 D CA -0.257 53.566 54.000 -0.296 0.000 0.901 50 D CB 2.912 43.251 40.800 -0.769 0.000 1.478 50 D HN 0.097 nan 8.370 nan 0.000 0.471 51 D N -0.726 119.526 120.400 -0.247 0.000 2.596 51 D HA 0.280 4.921 4.640 0.000 0.000 0.262 51 D C -0.694 175.480 176.300 -0.210 0.000 1.210 51 D CA -0.244 53.627 54.000 -0.214 0.000 0.873 51 D CB 2.422 43.105 40.800 -0.194 0.000 1.408 51 D HN 0.490 nan 8.370 nan 0.000 0.441 52 T N -0.121 114.321 114.554 -0.188 0.000 2.919 52 T HA 0.415 4.766 4.350 0.000 0.000 0.302 52 T C -2.096 172.495 174.700 -0.182 0.000 1.031 52 T CA -1.034 60.974 62.100 -0.153 0.000 1.127 52 T CB 0.747 69.547 68.868 -0.114 0.000 0.952 52 T HN 0.143 nan 8.240 nan 0.000 0.540 53 P HA 0.090 nan 4.420 nan 0.000 0.268 53 P C -0.590 176.673 177.300 -0.062 0.000 1.204 53 P CA -0.425 62.629 63.100 -0.077 0.000 0.768 53 P CB 0.187 31.886 31.700 -0.002 0.000 0.842 54 Y N 1.196 121.491 120.300 -0.008 0.000 2.702 54 Y HA 0.259 4.809 4.550 0.000 0.000 0.336 54 Y C 2.095 177.994 175.900 -0.001 0.000 1.235 54 Y CA 2.068 60.164 58.100 -0.007 0.000 1.492 54 Y CB -0.230 38.226 38.460 -0.007 0.000 1.308 54 Y HN 0.823 nan 8.280 nan 0.000 0.589 55 G N 0.696 109.614 108.800 0.196 0.000 2.175 55 G HA2 0.131 4.091 3.960 0.000 0.000 0.244 55 G HA3 0.131 4.091 3.960 0.000 0.000 0.244 55 G C 0.470 175.411 174.900 0.068 0.000 0.982 55 G CA 0.086 45.249 45.100 0.105 0.000 0.641 55 G HN 1.836 nan 8.290 nan 0.000 0.527 56 G N -1.432 107.403 108.800 0.059 0.000 2.710 56 G HA2 0.536 4.496 3.960 0.000 0.000 0.668 56 G HA3 0.536 4.496 3.960 0.000 0.000 0.668 56 G C 0.989 175.907 174.900 0.029 0.000 1.320 56 G CA 1.068 46.188 45.100 0.034 0.000 0.860 56 G HN 2.693 nan 8.290 nan 0.000 0.538 57 G N -0.797 108.017 108.800 0.022 0.000 2.629 57 G HA2 0.458 4.419 3.960 0.000 0.000 0.686 57 G HA3 0.458 4.419 3.960 0.000 0.000 0.686 57 G C -1.609 173.302 174.900 0.018 0.000 1.232 57 G CA 0.461 45.575 45.100 0.024 0.000 0.803 57 G HN 1.569 nan 8.290 nan 0.000 0.638 58 P HA 0.614 nan 4.420 nan 0.000 0.274 58 P C 1.063 178.380 177.300 0.028 0.000 1.256 58 P CA 1.315 64.430 63.100 0.025 0.000 0.795 58 P CB 0.728 32.447 31.700 0.033 0.000 1.038 59 G N -0.107 108.710 108.800 0.029 0.000 2.642 59 G HA2 -0.036 3.924 3.960 0.000 0.000 0.231 59 G HA3 -0.036 3.924 3.960 0.000 0.000 0.231 59 G C -0.709 174.188 174.900 -0.006 0.000 1.338 59 G CA -0.312 44.815 45.100 0.046 0.000 0.883 59 G HN 0.634 nan 8.290 nan 0.000 0.570 60 M N -1.068 118.526 119.600 -0.010 0.000 2.667 60 M HA 0.813 5.293 4.480 0.000 0.000 0.286 60 M C -1.010 175.238 176.300 -0.087 0.000 1.270 60 M CA -0.709 54.497 55.300 -0.157 0.000 0.826 60 M CB 1.706 34.038 32.600 -0.446 0.000 1.743 60 M HN 0.974 nan 8.290 nan 0.000 0.460 61 L N 1.078 122.211 121.223 -0.150 0.000 2.455 61 L HA 0.574 4.914 4.340 0.000 0.000 0.264 61 L C -1.317 175.519 176.870 -0.056 0.000 0.968 61 L CA -0.318 54.505 54.840 -0.029 0.000 0.827 61 L CB 1.993 44.041 42.059 -0.018 0.000 1.317 61 L HN 0.626 nan 8.230 nan 0.000 0.407 62 L N 4.552 125.813 121.223 0.063 0.000 2.499 62 L HA 0.234 4.574 4.340 0.000 0.000 0.273 62 L C 0.385 177.251 176.870 -0.007 0.000 1.195 62 L CA 0.001 54.871 54.840 0.050 0.000 0.882 62 L CB 0.093 42.219 42.059 0.113 0.000 1.133 62 L HN 0.586 nan 8.230 nan 0.000 0.483 63 R N 2.487 122.971 120.500 -0.026 0.000 2.442 63 R HA 0.157 4.498 4.340 0.000 0.000 0.291 63 R C 1.121 177.410 176.300 -0.018 0.000 1.069 63 R CA 0.092 56.173 56.100 -0.031 0.000 1.022 63 R CB 0.808 31.085 30.300 -0.039 0.000 0.976 63 R HN 0.817 nan 8.270 nan 0.000 0.443 64 A N 3.280 126.090 122.820 -0.016 0.000 1.948 64 A HA -0.257 4.063 4.320 0.000 0.000 0.220 64 A C 1.548 179.121 177.584 -0.018 0.000 1.177 64 A CA 2.020 54.048 52.037 -0.015 0.000 0.636 64 A CB -0.380 18.607 19.000 -0.022 0.000 0.815 64 A HN 0.910 nan 8.150 nan 0.000 0.449 65 D N 0.005 120.393 120.400 -0.020 0.000 2.103 65 D HA -0.103 4.537 4.640 0.000 0.000 0.199 65 D C 1.834 178.136 176.300 0.004 0.000 0.978 65 D CA 1.569 55.559 54.000 -0.018 0.000 0.829 65 D CB -1.166 39.624 40.800 -0.016 0.000 0.981 65 D HN 0.246 nan 8.370 nan 0.000 0.464 66 V N 1.245 121.166 119.914 0.012 0.000 2.261 66 V HA -0.230 3.890 4.120 0.000 0.000 0.246 66 V C 2.928 179.028 176.094 0.010 0.000 1.047 66 V CA 1.397 63.721 62.300 0.040 0.000 1.015 66 V CB -0.751 31.097 31.823 0.041 0.000 0.642 66 V HN 0.172 nan 8.190 nan 0.000 0.446 67 L N 0.478 121.689 121.223 -0.020 0.000 2.042 67 L HA -0.145 4.195 4.340 0.000 0.000 0.210 67 L C 2.666 179.477 176.870 -0.099 0.000 1.076 67 L CA 1.835 56.631 54.840 -0.075 0.000 0.749 67 L CB -1.226 40.794 42.059 -0.065 0.000 0.893 67 L HN 0.498 nan 8.230 nan 0.000 0.432 68 G N -0.324 108.473 108.800 -0.006 0.000 2.446 68 G HA2 -0.245 3.716 3.960 0.000 0.000 0.217 68 G HA3 -0.245 3.716 3.960 0.000 0.000 0.217 68 G C 1.735 176.620 174.900 -0.025 0.000 1.168 68 G CA 0.505 45.644 45.100 0.065 0.000 0.771 68 G HN 0.281 nan 8.290 nan 0.000 0.551 69 R N -0.708 119.770 120.500 -0.036 0.000 2.096 69 R HA -0.069 4.271 4.340 0.000 0.000 0.235 69 R C 2.639 178.759 176.300 -0.302 0.000 1.127 69 R CA 1.218 57.304 56.100 -0.023 0.000 0.968 69 R CB -0.813 29.575 30.300 0.147 0.000 0.861 69 R HN 0.456 nan 8.270 nan 0.000 0.440 70 C N 0.640 119.598 119.300 -0.570 0.000 2.462 70 C HA -0.025 4.435 4.460 0.000 0.000 0.278 70 C C 2.522 177.041 174.990 -0.786 0.000 1.253 70 C CA 0.505 58.801 59.018 -1.204 0.000 1.713 70 C CB -0.810 26.443 27.740 -0.812 0.000 2.049 70 C HN 0.410 nan 8.230 nan 0.000 0.477 71 I N 1.306 121.548 120.570 -0.548 0.000 2.208 71 I HA -0.183 3.988 4.170 0.000 0.000 0.245 71 I C 2.137 178.015 176.117 -0.398 0.000 1.097 71 I CA 1.991 62.955 61.300 -0.559 0.000 1.363 71 I CB -0.577 36.926 38.000 -0.827 0.000 1.051 71 I HN 0.356 nan 8.210 nan 0.000 0.413 72 D N 0.346 120.614 120.400 -0.221 0.000 2.144 72 D HA -0.220 4.420 4.640 0.000 0.000 0.199 72 D C 2.029 178.266 176.300 -0.105 0.000 0.984 72 D CA 1.112 55.073 54.000 -0.065 0.000 0.834 72 D CB -0.217 40.600 40.800 0.029 0.000 0.955 72 D HN 0.324 nan 8.370 nan 0.000 0.465 73 E N 0.676 120.769 120.200 -0.179 0.000 2.077 73 E HA -0.119 4.231 4.350 0.000 0.000 0.193 73 E C 1.993 178.490 176.600 -0.172 0.000 0.989 73 E CA 0.729 57.069 56.400 -0.099 0.000 0.800 73 E CB -0.203 29.497 29.700 0.000 0.000 0.746 73 E HN 0.046 nan 8.360 nan 0.000 0.452 74 V N 0.834 120.513 119.914 -0.391 0.000 2.295 74 V HA -0.263 3.858 4.120 0.000 0.000 0.246 74 V C 2.533 178.530 176.094 -0.161 0.000 1.049 74 V CA 1.848 63.913 62.300 -0.391 0.000 1.024 74 V CB -0.579 30.895 31.823 -0.581 0.000 0.648 74 V HN 0.305 nan 8.190 nan 0.000 0.447 75 L N 0.902 122.037 121.223 -0.147 0.000 2.046 75 L HA -0.185 4.155 4.340 0.000 0.000 0.208 75 L C 2.807 179.653 176.870 -0.040 0.000 1.077 75 L CA 1.908 56.712 54.840 -0.059 0.000 0.747 75 L CB -0.789 41.256 42.059 -0.022 0.000 0.896 75 L HN 0.587 nan 8.230 nan 0.000 0.432 76 S N 0.118 115.791 115.700 -0.046 0.000 2.383 76 S HA -0.186 4.284 4.470 0.000 0.000 0.229 76 S C 1.899 176.452 174.600 -0.079 0.000 1.030 76 S CA 1.172 59.351 58.200 -0.035 0.000 1.002 76 S CB -0.616 62.577 63.200 -0.012 0.000 0.829 76 S HN 0.402 nan 8.310 nan 0.000 0.467 77 L N 0.102 121.232 121.223 -0.156 0.000 2.209 77 L HA 0.146 4.487 4.340 0.000 0.000 0.207 77 L C 0.647 177.200 176.870 -0.529 0.000 1.094 77 L CA 0.718 55.344 54.840 -0.357 0.000 0.790 77 L CB -0.249 41.529 42.059 -0.468 0.000 0.932 77 L HN 0.425 nan 8.230 nan 0.000 0.447 78 H N -1.272 117.795 119.070 -0.005 0.000 2.488 78 H HA 0.217 4.774 4.556 0.000 0.000 0.237 78 H C -1.926 173.388 175.328 -0.023 0.000 1.395 78 H CA -1.728 54.313 56.048 -0.011 0.000 1.491 78 H CB 0.821 30.569 29.762 -0.023 0.000 1.567 78 H HN -0.061 nan 8.280 nan 0.000 0.508 79 P HA -0.119 nan 4.420 nan 0.000 0.218 79 P C 0.971 178.296 177.300 0.041 0.000 1.148 79 P CA 1.122 64.246 63.100 0.039 0.000 0.822 79 P CB 0.508 32.226 31.700 0.030 0.000 0.784 80 N N -1.899 116.834 118.700 0.055 0.000 2.251 80 N HA 0.021 4.761 4.740 0.000 0.000 0.217 80 N C 0.366 175.892 175.510 0.025 0.000 1.124 80 N CA 0.297 53.376 53.050 0.048 0.000 0.843 80 N CB -0.381 38.145 38.487 0.065 0.000 1.024 80 N HN 0.079 nan 8.380 nan 0.000 0.501 81 T N 0.893 115.448 114.554 0.001 0.000 2.932 81 T HA -0.017 4.333 4.350 0.000 0.000 0.312 81 T C 0.307 174.920 174.700 -0.145 0.000 1.071 81 T CA 0.016 62.071 62.100 -0.075 0.000 1.128 81 T CB 0.474 69.291 68.868 -0.085 0.000 0.984 81 T HN -0.073 nan 8.240 nan 0.000 0.549 82 K N 4.992 125.231 120.400 -0.270 0.000 2.284 82 K HA 0.316 4.636 4.320 0.000 0.000 0.287 82 K C -0.567 175.873 176.600 -0.267 0.000 1.081 82 K CA -0.155 55.879 56.287 -0.422 0.000 0.910 82 K CB -0.219 31.732 32.500 -0.915 0.000 1.088 82 K HN 0.528 nan 8.250 nan 0.000 0.478 83 L N 6.382 127.492 121.223 -0.188 0.000 2.385 83 L HA 0.283 4.623 4.340 0.000 0.000 0.281 83 L C 0.139 176.962 176.870 -0.079 0.000 1.106 83 L CA 0.155 54.916 54.840 -0.131 0.000 0.856 83 L CB 0.229 42.221 42.059 -0.112 0.000 1.186 83 L HN 0.552 nan 8.230 nan 0.000 0.453 84 M N 3.751 123.325 119.600 -0.043 0.000 2.662 84 M HA 0.544 5.025 4.480 0.000 0.000 0.310 84 M C -1.102 175.278 176.300 0.134 0.000 1.204 84 M CA -0.619 54.697 55.300 0.027 0.000 0.891 84 M CB 2.887 35.487 32.600 -0.001 0.000 1.732 84 M HN 0.297 nan 8.290 nan 0.000 0.467 85 F N 1.003 120.932 119.950 -0.035 0.000 2.573 85 F HA 0.484 5.011 4.527 0.000 0.000 0.316 85 F C -0.609 175.181 175.800 -0.016 0.000 1.148 85 F CA -0.984 57.003 58.000 -0.022 0.000 0.940 85 F CB 1.428 40.424 39.000 -0.006 0.000 1.214 85 F HN 0.611 nan 8.300 nan 0.000 0.448 86 T N 2.358 116.655 114.554 -0.429 0.000 2.761 86 T HA 0.627 4.977 4.350 0.000 0.000 0.296 86 T C -0.180 174.018 174.700 -0.836 0.000 0.934 86 T CA 0.006 61.819 62.100 -0.478 0.000 1.091 86 T CB 0.734 69.455 68.868 -0.245 0.000 0.896 86 T HN 0.967 nan 8.240 nan 0.000 0.515 87 S N 2.666 118.005 115.700 -0.602 0.000 2.570 87 S HA 0.584 5.054 4.470 0.000 0.000 0.270 87 S C -2.525 171.930 174.600 -0.242 0.000 1.149 87 S CA -1.354 56.551 58.200 -0.492 0.000 0.837 87 S CB 1.994 64.848 63.200 -0.576 0.000 1.124 87 S HN 0.389 nan 8.310 nan 0.000 0.465 88 P HA -0.033 nan 4.420 nan 0.000 0.226 88 P C 0.818 178.065 177.300 -0.088 0.000 1.153 88 P CA 0.673 63.702 63.100 -0.120 0.000 0.777 88 P CB -0.134 31.520 31.700 -0.077 0.000 0.794 89 R N -0.482 119.980 120.500 -0.064 0.000 2.388 89 R HA 0.326 4.666 4.340 0.000 0.000 0.247 89 R C 0.941 177.226 176.300 -0.025 0.000 0.931 89 R CA -0.073 56.009 56.100 -0.030 0.000 1.082 89 R CB -0.390 29.912 30.300 0.003 0.000 1.135 89 R HN -0.051 nan 8.270 nan 0.000 0.525 90 G N 1.045 109.814 108.800 -0.051 0.000 2.588 90 G HA2 0.336 4.296 3.960 0.000 0.000 0.281 90 G HA3 0.336 4.296 3.960 0.000 0.000 0.281 90 G C -0.244 174.650 174.900 -0.010 0.000 1.236 90 G CA -0.683 44.400 45.100 -0.028 0.000 0.969 90 G HN 0.022 nan 8.290 nan 0.000 0.504 91 V N 0.362 120.285 119.914 0.016 0.000 2.694 91 V HA 0.056 4.176 4.120 0.000 0.000 0.306 91 V C 0.954 177.073 176.094 0.041 0.000 1.054 91 V CA -0.015 62.304 62.300 0.032 0.000 1.161 91 V CB 1.029 32.885 31.823 0.055 0.000 0.916 91 V HN 0.616 nan 8.190 nan 0.000 0.490 92 S N 4.956 120.672 115.700 0.026 0.000 2.509 92 S HA 0.185 4.655 4.470 0.000 0.000 0.287 92 S C -0.259 174.394 174.600 0.087 0.000 1.248 92 S CA -0.207 58.012 58.200 0.033 0.000 1.089 92 S CB -0.360 62.840 63.200 -0.000 0.000 0.900 92 S HN 0.498 nan 8.310 nan 0.000 0.496 93 F N 4.767 124.695 119.950 -0.036 0.000 2.538 93 F HA 0.361 4.889 4.527 0.000 0.000 0.371 93 F C 0.950 176.744 175.800 -0.010 0.000 1.087 93 F CA 0.012 58.002 58.000 -0.017 0.000 1.250 93 F CB 0.301 39.291 39.000 -0.017 0.000 1.110 93 F HN 0.571 nan 8.300 nan 0.000 0.570 94 T N 1.926 116.101 114.554 -0.632 0.000 2.864 94 T HA 0.218 4.569 4.350 0.000 0.000 0.299 94 T C 0.385 174.706 174.700 -0.631 0.000 1.166 94 T CA -0.768 61.050 62.100 -0.469 0.000 1.007 94 T CB 1.566 70.297 68.868 -0.228 0.000 1.219 94 T HN 0.477 nan 8.240 nan 0.000 0.506 95 Q N 0.515 120.095 119.800 -0.366 0.000 2.173 95 Q HA -0.171 4.169 4.340 0.000 0.000 0.208 95 Q C 1.618 177.482 176.000 -0.227 0.000 0.989 95 Q CA 2.678 58.320 55.803 -0.268 0.000 0.872 95 Q CB -0.707 27.943 28.738 -0.147 0.000 0.909 95 Q HN 0.878 nan 8.270 nan 0.000 0.420 96 D N -1.346 118.939 120.400 -0.192 0.000 2.123 96 D HA -0.113 4.527 4.640 0.000 0.000 0.200 96 D C 1.532 177.760 176.300 -0.120 0.000 0.976 96 D CA 1.059 54.985 54.000 -0.125 0.000 0.831 96 D CB -0.003 40.743 40.800 -0.089 0.000 0.974 96 D HN 0.262 nan 8.370 nan 0.000 0.469 97 I N 1.107 121.565 120.570 -0.187 0.000 2.226 97 I HA -0.168 4.002 4.170 0.000 0.000 0.245 97 I C 2.531 178.619 176.117 -0.047 0.000 1.100 97 I CA 1.074 62.312 61.300 -0.104 0.000 1.374 97 I CB -1.668 36.284 38.000 -0.080 0.000 1.057 97 I HN 0.050 nan 8.210 nan 0.000 0.413 98 A N 1.254 123.914 122.820 -0.266 0.000 1.892 98 A HA -0.241 4.080 4.320 0.000 0.000 0.218 98 A C 2.505 180.132 177.584 0.072 0.000 1.188 98 A CA 1.698 53.745 52.037 0.017 0.000 0.631 98 A CB -0.667 18.293 19.000 -0.067 0.000 0.822 98 A HN 0.343 nan 8.150 nan 0.000 0.447 99 R N -0.783 119.713 120.500 -0.007 0.000 2.083 99 R HA -0.199 4.142 4.340 0.000 0.000 0.237 99 R C 2.441 178.758 176.300 0.029 0.000 1.137 99 R CA 1.896 58.000 56.100 0.007 0.000 0.951 99 R CB -0.403 29.883 30.300 -0.024 0.000 0.851 99 R HN 0.709 nan 8.270 nan 0.000 0.434 100 Q N -0.546 119.277 119.800 0.038 0.000 2.224 100 Q HA -0.071 4.269 4.340 0.000 0.000 0.203 100 Q C 1.782 177.870 176.000 0.146 0.000 0.970 100 Q CA 1.529 57.364 55.803 0.052 0.000 0.865 100 Q CB 0.136 28.913 28.738 0.064 0.000 0.922 100 Q HN 0.296 nan 8.270 nan 0.000 0.445 101 T N 0.576 115.269 114.554 0.233 0.000 2.995 101 T HA -0.052 4.298 4.350 0.000 0.000 0.269 101 T C 1.559 176.438 174.700 0.298 0.000 1.091 101 T CA 0.673 62.992 62.100 0.365 0.000 1.128 101 T CB 0.030 69.102 68.868 0.339 0.000 0.891 101 T HN 0.193 nan 8.240 nan 0.000 0.492 102 M N 1.797 121.488 119.600 0.153 0.000 2.296 102 M HA 0.032 4.513 4.480 0.000 0.000 0.265 102 M C 1.760 178.060 176.300 0.000 0.000 1.064 102 M CA 0.770 56.117 55.300 0.078 0.000 1.109 102 M CB -1.238 31.388 32.600 0.044 0.000 1.396 102 M HN 0.180 nan 8.290 nan 0.000 0.430 103 N N 0.477 119.115 118.700 -0.103 0.000 2.430 103 N HA -0.081 4.659 4.740 0.000 0.000 0.186 103 N C -0.161 175.104 175.510 -0.408 0.000 1.032 103 N CA 0.727 53.596 53.050 -0.302 0.000 0.893 103 N CB -0.174 38.041 38.487 -0.454 0.000 0.957 103 N HN 0.274 nan 8.380 nan 0.000 0.442 104 F N 0.250 120.185 119.950 -0.026 0.000 2.450 104 F HA 0.181 4.708 4.527 0.000 0.000 0.332 104 F C 1.254 177.003 175.800 -0.084 0.000 1.093 104 F CA -1.281 56.689 58.000 -0.050 0.000 1.003 104 F CB 1.160 40.126 39.000 -0.058 0.000 1.151 104 F HN -0.132 nan 8.300 nan 0.000 0.474 105 D N -1.039 119.420 120.400 0.098 0.000 2.350 105 D HA -0.010 4.630 4.640 0.000 0.000 0.213 105 D C -0.122 176.127 176.300 -0.085 0.000 1.031 105 D CA 0.416 54.417 54.000 0.001 0.000 0.861 105 D CB 0.050 40.856 40.800 0.010 0.000 0.926 105 D HN 0.281 nan 8.370 nan 0.000 0.520 106 N N 0.637 119.283 118.700 -0.090 0.000 2.533 106 N HA 0.225 4.965 4.740 0.000 0.000 0.289 106 N C -1.712 173.652 175.510 -0.242 0.000 1.103 106 N CA -0.422 52.507 53.050 -0.202 0.000 0.877 106 N CB 1.238 39.632 38.487 -0.155 0.000 1.419 106 N HN -0.106 nan 8.380 nan 0.000 0.517 107 I N 2.232 122.585 120.570 -0.361 0.000 2.465 107 I HA 0.339 4.509 4.170 0.000 0.000 0.291 107 I C 0.071 176.103 176.117 -0.141 0.000 1.014 107 I CA -0.404 60.721 61.300 -0.290 0.000 1.093 107 I CB 1.794 39.572 38.000 -0.369 0.000 1.267 107 I HN 0.290 nan 8.210 nan 0.000 0.431 108 T N 7.147 121.638 114.554 -0.105 0.000 2.786 108 T HA 0.600 4.950 4.350 0.000 0.000 0.283 108 T C -0.073 174.616 174.700 -0.018 0.000 0.992 108 T CA -0.402 61.658 62.100 -0.066 0.000 0.954 108 T CB 1.245 70.026 68.868 -0.145 0.000 0.934 108 T HN 0.263 nan 8.240 nan 0.000 0.440 109 L N 4.216 125.458 121.223 0.031 0.000 2.295 109 L HA 0.462 4.802 4.340 0.000 0.000 0.281 109 L C -0.474 176.418 176.870 0.037 0.000 1.018 109 L CA -1.010 53.855 54.840 0.043 0.000 0.841 109 L CB 1.149 43.242 42.059 0.055 0.000 1.218 109 L HN 0.393 nan 8.230 nan 0.000 0.424 110 L N 4.186 125.456 121.223 0.078 0.000 2.319 110 L HA 0.311 4.652 4.340 0.000 0.000 0.280 110 L C -0.450 176.573 176.870 0.255 0.000 1.099 110 L CA 0.212 55.123 54.840 0.118 0.000 0.828 110 L CB 0.702 42.809 42.059 0.080 0.000 1.150 110 L HN 0.600 nan 8.230 nan 0.000 0.442 111 C N 5.244 124.656 119.300 0.187 0.000 2.255 111 C HA 0.687 5.148 4.460 0.000 0.000 0.326 111 C C 1.031 176.171 174.990 0.250 0.000 1.258 111 C CA -0.856 58.283 59.018 0.203 0.000 1.676 111 C CB -0.236 27.611 27.740 0.179 0.000 2.314 111 C HN 1.033 nan 8.230 nan 0.000 0.509 112 G N 3.382 112.394 108.800 0.354 0.000 2.527 112 G HA2 0.543 4.503 3.960 0.000 0.000 0.248 112 G HA3 0.543 4.503 3.960 0.000 0.000 0.248 112 G C -0.156 174.846 174.900 0.170 0.000 1.231 112 G CA -0.138 45.172 45.100 0.349 0.000 0.838 112 G HN 0.679 nan 8.290 nan 0.000 0.570 113 R N -0.073 120.497 120.500 0.117 0.000 2.885 113 R HA 0.585 4.925 4.340 0.000 0.000 0.260 113 R C 0.144 176.455 176.300 0.019 0.000 1.107 113 R CA -0.689 55.364 56.100 -0.077 0.000 0.978 113 R CB 0.616 30.686 30.300 -0.382 0.000 1.227 113 R HN 0.517 nan 8.270 nan 0.000 0.473 114 F N 0.220 120.236 119.950 0.109 0.000 2.169 114 F HA -0.367 4.160 4.527 0.000 0.000 0.314 114 F C 1.670 177.516 175.800 0.077 0.000 0.318 114 F CA 1.211 59.260 58.000 0.080 0.000 0.904 114 F CB -0.921 38.113 39.000 0.056 0.000 4.078 114 F HN 0.514 nan 8.300 nan 0.000 0.173 115 E N 2.392 122.779 120.200 0.310 0.000 2.502 115 E HA 0.368 4.718 4.350 0.000 0.000 0.194 115 E C 1.135 177.842 176.600 0.180 0.000 1.062 115 E CA 1.006 57.517 56.400 0.185 0.000 0.867 115 E CB -0.059 29.719 29.700 0.132 0.000 0.888 115 E HN 0.835 nan 8.360 nan 0.000 0.510 116 G N 1.475 110.411 108.800 0.227 0.000 2.337 116 G HA2 -0.120 3.840 3.960 0.000 0.000 0.197 116 G HA3 -0.120 3.840 3.960 0.000 0.000 0.197 116 G C -0.751 174.265 174.900 0.192 0.000 1.238 116 G CA -0.392 44.853 45.100 0.241 0.000 1.119 116 G HN 0.204 nan 8.290 nan 0.000 0.514 117 I N -2.234 118.412 120.570 0.127 0.000 2.785 117 I HA 0.680 4.850 4.170 0.000 0.000 0.302 117 I C -0.500 175.616 176.117 -0.002 0.000 1.069 117 I CA -1.016 60.288 61.300 0.006 0.000 1.045 117 I CB 2.311 40.199 38.000 -0.187 0.000 1.236 117 I HN 0.567 nan 8.210 nan 0.000 0.429 118 D N 3.430 123.825 120.400 -0.010 0.000 2.487 118 D HA -0.097 4.543 4.640 0.000 0.000 0.243 118 D C 0.801 177.099 176.300 -0.003 0.000 1.154 118 D CA 0.599 54.604 54.000 0.008 0.000 0.876 118 D CB 1.314 42.119 40.800 0.009 0.000 1.161 118 D HN 0.782 nan 8.370 nan 0.000 0.478 119 E N 3.751 123.965 120.200 0.024 0.000 2.265 119 E HA -0.183 4.168 4.350 0.000 0.000 0.196 119 E C 1.811 178.425 176.600 0.025 0.000 0.996 119 E CA 1.145 57.561 56.400 0.027 0.000 0.832 119 E CB 0.146 29.873 29.700 0.044 0.000 0.756 119 E HN 0.468 nan 8.360 nan 0.000 0.491 120 R N -0.732 119.782 120.500 0.023 0.000 2.152 120 R HA -0.088 4.252 4.340 0.000 0.000 0.232 120 R C 2.201 178.528 176.300 0.046 0.000 1.117 120 R CA 1.204 57.319 56.100 0.025 0.000 0.981 120 R CB -0.191 30.109 30.300 0.000 0.000 0.870 120 R HN 0.118 nan 8.270 nan 0.000 0.451 121 V N 0.179 120.119 119.914 0.043 0.000 2.358 121 V HA -0.209 3.911 4.120 0.000 0.000 0.246 121 V C 2.277 178.464 176.094 0.155 0.000 1.047 121 V CA 1.545 63.924 62.300 0.131 0.000 1.035 121 V CB -0.338 31.519 31.823 0.057 0.000 0.658 121 V HN 0.111 nan 8.190 nan 0.000 0.452 122 V N 0.463 120.398 119.914 0.035 0.000 2.295 122 V HA -0.255 3.865 4.120 0.000 0.000 0.246 122 V C 2.295 178.434 176.094 0.075 0.000 1.049 122 V CA 2.301 64.626 62.300 0.041 0.000 1.024 122 V CB -0.707 31.138 31.823 0.036 0.000 0.648 122 V HN 0.559 nan 8.190 nan 0.000 0.447 123 D N -0.681 119.755 120.400 0.061 0.000 2.123 123 D HA -0.141 4.499 4.640 0.000 0.000 0.200 123 D C 1.905 178.211 176.300 0.011 0.000 0.976 123 D CA 1.174 55.196 54.000 0.037 0.000 0.831 123 D CB -0.349 40.472 40.800 0.035 0.000 0.974 123 D HN 0.436 nan 8.370 nan 0.000 0.469 124 F N 0.567 120.435 119.950 -0.136 0.000 2.102 124 F HA -0.236 4.291 4.527 0.000 0.000 0.298 124 F C 1.740 177.354 175.800 -0.309 0.000 1.105 124 F CA 1.374 59.203 58.000 -0.286 0.000 1.239 124 F CB -0.257 38.450 39.000 -0.490 0.000 0.991 124 F HN -0.082 nan 8.300 nan 0.000 0.474 125 Y N 0.513 120.829 120.300 0.026 0.000 2.490 125 Y HA 0.257 4.807 4.550 0.000 0.000 0.281 125 Y C 1.595 177.440 175.900 -0.093 0.000 1.174 125 Y CA 0.536 58.598 58.100 -0.064 0.000 1.295 125 Y CB -1.042 37.436 38.460 0.030 0.000 1.062 125 Y HN 0.032 nan 8.280 nan 0.000 0.522 126 K N 0.750 121.176 120.400 0.044 0.000 3.148 126 K HA -0.221 4.099 4.320 0.000 0.000 0.267 126 K C -0.101 176.528 176.600 0.049 0.000 0.996 126 K CA 1.078 57.378 56.287 0.022 0.000 0.737 126 K CB -2.983 29.502 32.500 -0.025 0.000 1.308 126 K HN 0.520 nan 8.250 nan 0.000 0.470 127 L N 0.192 121.465 121.223 0.084 0.000 2.525 127 L HA 0.079 4.419 4.340 0.000 0.000 0.278 127 L C 1.379 178.300 176.870 0.086 0.000 1.218 127 L CA -0.011 54.878 54.840 0.082 0.000 0.878 127 L CB 0.954 43.077 42.059 0.107 0.000 1.127 127 L HN 0.681 nan 8.230 nan 0.000 0.492 128 Q N 3.867 123.701 119.800 0.056 0.000 2.337 128 Q HA 0.145 4.485 4.340 0.000 0.000 0.255 128 Q C -0.689 175.359 176.000 0.080 0.000 0.997 128 Q CA -0.376 55.458 55.803 0.052 0.000 0.925 128 Q CB 0.670 29.415 28.738 0.012 0.000 1.212 128 Q HN 0.529 nan 8.270 nan 0.000 0.436 129 E N 2.312 122.564 120.200 0.087 0.000 2.313 129 E HA 0.290 4.640 4.350 0.000 0.000 0.276 129 E C -1.052 175.547 176.600 -0.002 0.000 1.031 129 E CA -0.358 56.071 56.400 0.050 0.000 0.857 129 E CB 1.565 31.305 29.700 0.067 0.000 1.040 129 E HN 0.332 nan 8.360 nan 0.000 0.408 130 V N 2.223 122.099 119.914 -0.063 0.000 2.638 130 V HA 0.286 4.407 4.120 0.000 0.000 0.306 130 V C -0.462 175.568 176.094 -0.107 0.000 1.052 130 V CA -0.728 61.546 62.300 -0.043 0.000 0.885 130 V CB 2.051 33.858 31.823 -0.026 0.000 0.999 130 V HN 0.612 nan 8.190 nan 0.000 0.424 131 S N 3.764 119.425 115.700 -0.065 0.000 2.478 131 S HA 0.530 5.000 4.470 0.000 0.000 0.312 131 S C 0.723 175.291 174.600 -0.053 0.000 1.094 131 S CA -0.691 57.444 58.200 -0.108 0.000 1.081 131 S CB 1.190 64.316 63.200 -0.123 0.000 1.007 131 S HN 0.722 nan 8.310 nan 0.000 0.475 132 I N 2.475 122.990 120.570 -0.092 0.000 3.578 132 I HA 0.558 4.729 4.170 0.000 0.000 0.295 132 I C 0.858 176.938 176.117 -0.061 0.000 1.280 132 I CA -0.000 61.311 61.300 0.020 0.000 1.347 132 I CB -0.367 37.664 38.000 0.050 0.000 1.051 132 I HN 0.676 nan 8.210 nan 0.000 0.460 133 G N 0.893 109.454 108.800 -0.398 0.000 2.316 133 G HA2 0.083 4.043 3.960 0.000 0.000 0.296 133 G HA3 0.083 4.043 3.960 0.000 0.000 0.296 133 G C -1.959 172.421 174.900 -0.866 0.000 1.399 133 G CA -0.441 44.287 45.100 -0.619 0.000 0.833 133 G HN 0.075 nan 8.290 nan 0.000 0.565 134 D N 0.197 120.284 120.400 -0.522 0.000 2.631 134 D HA 0.511 5.151 4.640 0.000 0.000 0.227 134 D C -0.641 175.569 176.300 -0.150 0.000 1.146 134 D CA -0.092 53.742 54.000 -0.276 0.000 1.009 134 D CB -0.725 40.026 40.800 -0.083 0.000 1.057 134 D HN 0.498 nan 8.370 nan 0.000 0.509 135 Y N -1.218 119.077 120.300 -0.009 0.000 2.592 135 Y HA 0.488 5.039 4.550 0.000 0.000 0.334 135 Y C -1.167 174.724 175.900 -0.015 0.000 1.136 135 Y CA -1.631 56.463 58.100 -0.011 0.000 1.042 135 Y CB 0.593 39.045 38.460 -0.012 0.000 1.325 135 Y HN -0.207 nan 8.280 nan 0.000 0.457 136 V N 4.254 124.270 119.914 0.170 0.000 2.385 136 V HA 0.370 4.490 4.120 0.000 0.000 0.269 136 V C 0.161 176.322 176.094 0.112 0.000 1.043 136 V CA -0.463 61.895 62.300 0.096 0.000 0.906 136 V CB 0.528 32.385 31.823 0.057 0.000 0.995 136 V HN 0.702 nan 8.190 nan 0.000 0.467 137 L N 3.075 124.357 121.223 0.098 0.000 2.400 137 L HA 0.411 4.752 4.340 0.000 0.000 0.264 137 L C 1.480 178.368 176.870 0.030 0.000 1.061 137 L CA -0.351 54.530 54.840 0.068 0.000 0.799 137 L CB 1.475 43.581 42.059 0.077 0.000 1.240 137 L HN 0.572 nan 8.230 nan 0.000 0.461 138 S N -0.515 115.189 115.700 0.007 0.000 2.453 138 S HA 0.140 4.611 4.470 0.000 0.000 0.231 138 S C 0.426 175.028 174.600 0.004 0.000 1.005 138 S CA 0.795 58.992 58.200 -0.005 0.000 0.949 138 S CB 0.130 63.308 63.200 -0.036 0.000 0.774 138 S HN 0.855 nan 8.310 nan 0.000 0.510 139 G N -0.867 107.942 108.800 0.015 0.000 2.489 139 G HA2 0.464 4.424 3.960 0.000 0.000 0.305 139 G HA3 0.464 4.424 3.960 0.000 0.000 0.305 139 G C 0.322 175.247 174.900 0.041 0.000 1.311 139 G CA -0.100 45.024 45.100 0.041 0.000 0.813 139 G HN 0.058 nan 8.290 nan 0.000 0.480 140 G N -0.795 108.043 108.800 0.064 0.000 2.650 140 G HA2 0.169 4.130 3.960 0.000 0.000 0.214 140 G HA3 0.169 4.130 3.960 0.000 0.000 0.214 140 G C 1.119 176.071 174.900 0.086 0.000 1.136 140 G CA 1.314 46.439 45.100 0.041 0.000 0.789 140 G HN 0.547 nan 8.290 nan 0.000 0.536 141 E N 0.491 120.777 120.200 0.143 0.000 2.058 141 E HA -0.070 4.280 4.350 0.000 0.000 0.194 141 E C 2.426 179.082 176.600 0.094 0.000 0.997 141 E CA 0.584 57.120 56.400 0.227 0.000 0.801 141 E CB -0.308 29.521 29.700 0.214 0.000 0.746 141 E HN 0.360 nan 8.360 nan 0.000 0.450 142 L N 0.005 121.229 121.223 0.001 0.000 2.083 142 L HA -0.189 4.151 4.340 0.000 0.000 0.209 142 L C 2.313 179.170 176.870 -0.021 0.000 1.083 142 L CA 1.083 55.900 54.840 -0.039 0.000 0.752 142 L CB -0.430 41.604 42.059 -0.042 0.000 0.899 142 L HN 0.197 nan 8.230 nan 0.000 0.433 143 A N -0.197 122.617 122.820 -0.010 0.000 1.898 143 A HA -0.158 4.162 4.320 0.000 0.000 0.216 143 A C 2.517 180.040 177.584 -0.102 0.000 1.181 143 A CA 1.572 53.576 52.037 -0.055 0.000 0.620 143 A CB -0.662 18.295 19.000 -0.072 0.000 0.819 143 A HN 0.412 nan 8.150 nan 0.000 0.442 144 A N -0.368 122.435 122.820 -0.028 0.000 1.908 144 A HA -0.192 4.128 4.320 0.000 0.000 0.218 144 A C 2.267 179.824 177.584 -0.046 0.000 1.181 144 A CA 2.003 54.027 52.037 -0.022 0.000 0.627 144 A CB -0.602 18.463 19.000 0.107 0.000 0.818 144 A HN 0.547 nan 8.150 nan 0.000 0.445 145 M N -0.999 118.617 119.600 0.026 0.000 2.117 145 M HA -0.139 4.341 4.480 0.000 0.000 0.262 145 M C 2.117 178.352 176.300 -0.109 0.000 1.065 145 M CA 1.407 56.693 55.300 -0.022 0.000 1.114 145 M CB -0.486 32.083 32.600 -0.051 0.000 1.361 145 M HN 0.247 nan 8.290 nan 0.000 0.408 146 V N 0.695 120.543 119.914 -0.109 0.000 2.332 146 V HA -0.274 3.846 4.120 0.000 0.000 0.248 146 V C 2.171 178.161 176.094 -0.173 0.000 1.055 146 V CA 1.843 64.083 62.300 -0.100 0.000 1.038 146 V CB -0.452 31.337 31.823 -0.057 0.000 0.651 146 V HN 0.421 nan 8.190 nan 0.000 0.450 147 I N -0.691 119.663 120.570 -0.361 0.000 2.202 147 I HA -0.230 3.940 4.170 0.000 0.000 0.242 147 I C 2.224 178.136 176.117 -0.342 0.000 1.091 147 I CA 1.670 62.633 61.300 -0.562 0.000 1.368 147 I CB -0.255 37.337 38.000 -0.679 0.000 1.058 147 I HN 0.222 nan 8.210 nan 0.000 0.410 148 I N 0.592 120.879 120.570 -0.471 0.000 2.179 148 I HA -0.325 3.845 4.170 0.000 0.000 0.242 148 I C 2.328 178.136 176.117 -0.514 0.000 1.088 148 I CA 1.584 62.412 61.300 -0.786 0.000 1.357 148 I CB -0.454 37.068 38.000 -0.797 0.000 1.051 148 I HN 0.296 nan 8.210 nan 0.000 0.409 149 D N 0.680 120.893 120.400 -0.311 0.000 2.097 149 D HA -0.174 4.466 4.640 0.000 0.000 0.195 149 D C 2.075 178.293 176.300 -0.137 0.000 0.989 149 D CA 1.974 55.841 54.000 -0.222 0.000 0.827 149 D CB -0.134 40.592 40.800 -0.124 0.000 0.966 149 D HN 0.191 nan 8.370 nan 0.000 0.456 150 T N -0.458 114.079 114.554 -0.029 0.000 2.635 150 T HA -0.205 4.145 4.350 0.000 0.000 0.267 150 T C 2.323 177.058 174.700 0.058 0.000 1.040 150 T CA 1.630 63.779 62.100 0.081 0.000 1.156 150 T CB -0.865 68.200 68.868 0.330 0.000 0.863 150 T HN 0.279 nan 8.240 nan 0.000 0.430 151 C N 0.892 120.240 119.300 0.080 0.000 2.453 151 C HA 0.024 4.484 4.460 0.000 0.000 0.277 151 C C 2.916 177.909 174.990 0.005 0.000 1.262 151 C CA 0.071 59.156 59.018 0.112 0.000 1.718 151 C CB -1.175 26.743 27.740 0.296 0.000 2.031 151 C HN 0.367 nan 8.230 nan 0.000 0.480 152 V N 0.819 120.637 119.914 -0.161 0.000 2.626 152 V HA -0.170 3.950 4.120 0.000 0.000 0.252 152 V C 2.504 178.477 176.094 -0.201 0.000 1.067 152 V CA 1.570 63.684 62.300 -0.309 0.000 1.081 152 V CB -0.732 30.553 31.823 -0.895 0.000 0.686 152 V HN 0.495 nan 8.190 nan 0.000 0.468 153 R N -0.574 119.840 120.500 -0.144 0.000 2.249 153 R HA -0.034 4.307 4.340 0.000 0.000 0.230 153 R C 1.799 178.076 176.300 -0.038 0.000 1.121 153 R CA 1.143 57.197 56.100 -0.077 0.000 0.997 153 R CB -0.173 30.093 30.300 -0.057 0.000 0.867 153 R HN 0.463 nan 8.270 nan 0.000 0.465 154 M N 0.109 119.694 119.600 -0.026 0.000 2.383 154 M HA 0.113 4.593 4.480 0.000 0.000 0.247 154 M C -0.359 175.947 176.300 0.010 0.000 1.117 154 M CA -0.069 55.230 55.300 -0.003 0.000 0.995 154 M CB 1.288 33.893 32.600 0.007 0.000 1.480 154 M HN -0.188 nan 8.290 nan 0.000 0.485 155 V N 3.660 123.579 119.914 0.008 0.000 2.530 155 V HA 0.185 4.305 4.120 0.000 0.000 0.282 155 V C -1.923 174.193 176.094 0.036 0.000 1.048 155 V CA -1.351 60.969 62.300 0.034 0.000 0.997 155 V CB 0.473 32.330 31.823 0.057 0.000 0.987 155 V HN 0.148 nan 8.190 nan 0.000 0.477 156 P HA 0.284 nan 4.420 nan 0.000 0.271 156 P C 0.787 178.117 177.300 0.049 0.000 1.220 156 P CA 0.934 64.056 63.100 0.036 0.000 0.768 156 P CB 1.062 32.780 31.700 0.031 0.000 0.848 157 G N 1.536 110.363 108.800 0.045 0.000 2.436 157 G HA2 -0.273 3.687 3.960 0.000 0.000 0.204 157 G HA3 -0.273 3.687 3.960 0.000 0.000 0.204 157 G C 0.865 175.802 174.900 0.061 0.000 1.026 157 G CA 0.147 45.280 45.100 0.055 0.000 0.658 157 G HN 0.355 nan 8.290 nan 0.000 0.499 158 V N 1.850 121.802 119.914 0.063 0.000 2.283 158 V HA 0.207 4.327 4.120 0.000 0.000 0.243 158 V C 1.736 177.855 176.094 0.041 0.000 1.039 158 V CA 1.879 64.218 62.300 0.066 0.000 1.016 158 V CB -0.305 31.542 31.823 0.040 0.000 0.650 158 V HN 0.452 nan 8.190 nan 0.000 0.449 175 E N 2.530 122.660 120.200 -0.115 0.000 2.914 175 E HA 0.409 4.759 4.350 0.000 0.000 0.246 175 E C -1.176 175.308 176.600 -0.193 0.000 1.146 175 E CA -0.439 55.808 56.400 -0.254 0.000 0.803 175 E CB 0.645 30.250 29.700 -0.159 0.000 1.409 175 E HN 1.317 nan 8.360 nan 0.000 0.392 176 Y N 0.192 120.488 120.300 -0.007 0.000 2.458 176 Y HA 0.747 5.297 4.550 0.000 0.000 0.322 176 Y C -1.986 173.927 175.900 0.021 0.000 1.259 176 Y CA -2.836 55.261 58.100 -0.005 0.000 1.302 176 Y CB -0.331 38.147 38.460 0.029 0.000 1.314 176 Y HN 0.059 nan 8.280 nan 0.000 0.509 177 P HA 0.135 nan 4.420 nan 0.000 0.271 177 P C -1.388 176.046 177.300 0.224 0.000 1.218 177 P CA -0.153 63.033 63.100 0.144 0.000 0.780 177 P CB 1.089 32.900 31.700 0.186 0.000 0.901 178 Q N 0.764 120.486 119.800 -0.131 0.000 2.433 178 Q HA 0.589 4.929 4.340 0.000 0.000 0.279 178 Q C -1.217 174.508 176.000 -0.458 0.000 1.105 178 Q CA -0.585 55.183 55.803 -0.059 0.000 0.815 178 Q CB 2.158 30.915 28.738 0.032 0.000 1.403 178 Q HN 0.425 nan 8.270 nan 0.000 0.435 179 Y N -0.820 119.521 120.300 0.070 0.000 2.534 179 Y HA 0.626 5.177 4.550 0.000 0.000 0.345 179 Y C -0.006 175.892 175.900 -0.003 0.000 1.031 179 Y CA -0.665 57.445 58.100 0.016 0.000 1.022 179 Y CB 2.678 41.139 38.460 0.003 0.000 1.292 179 Y HN 0.611 nan 8.280 nan 0.000 0.459 180 T N 0.766 115.395 114.554 0.124 0.000 2.681 180 T HA 0.480 4.831 4.350 0.000 0.000 0.296 180 T C -1.123 173.601 174.700 0.040 0.000 1.157 180 T CA -1.094 61.042 62.100 0.060 0.000 1.025 180 T CB 0.962 69.841 68.868 0.017 0.000 1.441 180 T HN 0.645 nan 8.240 nan 0.000 0.504 181 R N 1.421 121.933 120.500 0.020 0.000 2.756 181 R HA 0.343 4.684 4.340 0.000 0.000 0.264 181 R C -2.245 174.058 176.300 0.006 0.000 1.026 181 R CA -1.014 55.097 56.100 0.020 0.000 1.121 181 R CB -1.132 29.178 30.300 0.016 0.000 0.999 181 R HN 0.466 nan 8.270 nan 0.000 0.449 182 P HA 0.198 nan 4.420 nan 0.000 0.278 182 P C 0.028 177.374 177.300 0.078 0.000 1.258 182 P CA -0.516 62.622 63.100 0.064 0.000 0.811 182 P CB 0.737 32.495 31.700 0.096 0.000 1.063 183 A N 0.428 123.281 122.820 0.055 0.000 1.972 183 A HA -0.005 4.315 4.320 0.000 0.000 0.219 183 A C 1.268 178.889 177.584 0.060 0.000 1.169 183 A CA 1.421 53.479 52.037 0.036 0.000 0.635 183 A CB -0.617 18.388 19.000 0.007 0.000 0.810 183 A HN 0.541 nan 8.150 nan 0.000 0.446 184 S N -2.125 113.632 115.700 0.094 0.000 2.557 184 S HA 0.525 4.995 4.470 0.000 0.000 0.291 184 S C -1.693 173.036 174.600 0.214 0.000 1.116 184 S CA -0.492 57.780 58.200 0.119 0.000 0.992 184 S CB 0.997 64.232 63.200 0.059 0.000 1.028 184 S HN 0.523 nan 8.310 nan 0.000 0.484 185 W N 5.449 126.762 121.300 0.021 0.000 2.968 185 W HA 0.468 5.128 4.660 0.001 0.000 0.337 185 W C -0.305 176.229 176.519 0.024 0.000 1.060 185 W CA -0.701 56.659 57.345 0.025 0.000 1.240 185 W CB 0.583 30.064 29.460 0.035 0.000 1.370 185 W HN 0.844 nan 8.180 nan 0.000 0.459 186 K N 4.751 124.807 120.400 -0.574 0.000 3.035 186 K HA -0.205 4.115 4.320 0.000 0.000 0.262 186 K C 0.993 177.425 176.600 -0.281 0.000 1.024 186 K CA 1.432 57.363 56.287 -0.593 0.000 0.748 186 K CB -1.477 30.363 32.500 -1.100 0.000 1.247 186 K HN 1.468 nan 8.250 nan 0.000 0.482 187 G N -0.384 108.334 108.800 -0.137 0.000 2.179 187 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 187 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 187 G C 0.060 174.952 174.900 -0.014 0.000 0.977 187 G CA 0.613 45.674 45.100 -0.064 0.000 0.641 187 G HN 0.312 nan 8.290 nan 0.000 0.533 188 M N 0.616 120.233 119.600 0.029 0.000 2.180 188 M HA 0.564 5.045 4.480 0.000 0.000 0.350 188 M C -0.049 176.326 176.300 0.125 0.000 1.125 188 M CA -0.332 55.031 55.300 0.105 0.000 1.031 188 M CB 1.637 34.357 32.600 0.200 0.000 1.623 188 M HN 0.182 nan 8.290 nan 0.000 0.451 189 E N 1.466 121.704 120.200 0.064 0.000 2.202 189 E HA 0.460 4.810 4.350 0.000 0.000 0.272 189 E C -0.959 175.604 176.600 -0.062 0.000 0.951 189 E CA -0.616 55.792 56.400 0.013 0.000 0.813 189 E CB 2.064 31.753 29.700 -0.018 0.000 1.151 189 E HN 0.379 nan 8.360 nan 0.000 0.398 190 V N 4.241 124.073 119.914 -0.137 0.000 2.740 190 V HA 0.094 4.214 4.120 0.000 0.000 0.303 190 V C -2.039 173.797 176.094 -0.431 0.000 1.054 190 V CA -1.330 60.735 62.300 -0.392 0.000 1.106 190 V CB 0.392 32.036 31.823 -0.299 0.000 0.957 190 V HN 0.680 nan 8.190 nan 0.000 0.486 191 P HA -0.018 nan 4.420 nan 0.000 0.260 191 P C 0.805 177.818 177.300 -0.478 0.000 1.172 191 P CA 0.422 63.208 63.100 -0.524 0.000 0.760 191 P CB 0.424 31.638 31.700 -0.811 0.000 0.773 192 E N 3.100 123.112 120.200 -0.313 0.000 2.153 192 E HA -0.175 4.175 4.350 0.000 0.000 0.194 192 E C 1.638 178.080 176.600 -0.263 0.000 0.988 192 E CA 0.777 57.036 56.400 -0.236 0.000 0.811 192 E CB -0.094 29.517 29.700 -0.148 0.000 0.746 192 E HN 0.204 nan 8.360 nan 0.000 0.466 193 V N 1.084 120.795 119.914 -0.338 0.000 2.453 193 V HA -0.262 3.858 4.120 0.000 0.000 0.252 193 V C 2.027 177.937 176.094 -0.308 0.000 1.068 193 V CA 1.698 63.812 62.300 -0.311 0.000 1.070 193 V CB -0.287 31.312 31.823 -0.373 0.000 0.664 193 V HN 0.358 nan 8.190 nan 0.000 0.461 194 L N -0.854 120.121 121.223 -0.413 0.000 2.456 194 L HA -0.059 4.282 4.340 0.000 0.000 0.224 194 L C 1.842 178.605 176.870 -0.177 0.000 1.148 194 L CA 1.003 55.659 54.840 -0.306 0.000 0.825 194 L CB -0.321 41.518 42.059 -0.367 0.000 0.937 194 L HN 0.348 nan 8.230 nan 0.000 0.450 195 L N -1.209 119.914 121.223 -0.168 0.000 2.693 195 L HA 0.064 4.405 4.340 0.000 0.000 0.235 195 L C 2.142 178.963 176.870 -0.081 0.000 1.127 195 L CA 0.232 55.008 54.840 -0.107 0.000 0.914 195 L CB -0.114 41.883 42.059 -0.104 0.000 1.193 195 L HN 0.196 nan 8.230 nan 0.000 0.502 196 T N -3.994 110.507 114.554 -0.089 0.000 3.081 196 T HA 0.109 4.460 4.350 0.000 0.000 0.255 196 T C 1.637 176.316 174.700 -0.035 0.000 1.113 196 T CA 0.535 62.599 62.100 -0.060 0.000 1.082 196 T CB 0.177 69.007 68.868 -0.064 0.000 0.939 196 T HN 0.364 nan 8.240 nan 0.000 0.506 197 G N 2.097 110.879 108.800 -0.030 0.000 2.203 197 G HA2 -0.298 3.662 3.960 0.000 0.000 0.263 197 G HA3 -0.298 3.662 3.960 0.000 0.000 0.263 197 G C 0.076 174.987 174.900 0.020 0.000 1.012 197 G CA 0.222 45.321 45.100 -0.002 0.000 0.749 197 G HN 0.733 nan 8.290 nan 0.000 0.512 198 N N 0.403 119.106 118.700 0.004 0.000 2.645 198 N HA 0.164 4.904 4.740 0.000 0.000 0.233 198 N C 1.281 176.813 175.510 0.037 0.000 1.058 198 N CA -0.165 52.897 53.050 0.019 0.000 0.942 198 N CB -0.117 38.365 38.487 -0.009 0.000 1.210 198 N HN 0.449 nan 8.380 nan 0.000 0.512 199 H N 2.795 121.856 119.070 -0.016 0.000 2.319 199 H HA -0.145 4.412 4.556 0.000 0.000 0.297 199 H C 1.408 176.734 175.328 -0.003 0.000 1.097 199 H CA 2.216 58.258 56.048 -0.010 0.000 1.285 199 H CB 0.228 29.988 29.762 -0.004 0.000 1.368 199 H HN 0.650 nan 8.280 nan 0.000 0.495 200 G N 0.554 109.336 108.800 -0.030 0.000 2.418 200 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 200 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 200 G C 1.646 176.507 174.900 -0.064 0.000 1.158 200 G CA 0.544 45.606 45.100 -0.063 0.000 0.771 200 G HN 0.395 nan 8.290 nan 0.000 0.545 201 E N 0.295 120.475 120.200 -0.034 0.000 2.152 201 E HA 0.022 4.372 4.350 0.000 0.000 0.192 201 E C 2.606 179.208 176.600 0.004 0.000 0.983 201 E CA 0.217 56.612 56.400 -0.007 0.000 0.818 201 E CB -0.072 29.625 29.700 -0.006 0.000 0.758 201 E HN 0.519 nan 8.360 nan 0.000 0.467 202 I N 1.452 121.988 120.570 -0.056 0.000 2.226 202 I HA -0.266 3.904 4.170 0.000 0.000 0.245 202 I C 2.840 178.926 176.117 -0.052 0.000 1.100 202 I CA 1.678 62.942 61.300 -0.059 0.000 1.374 202 I CB -0.521 37.413 38.000 -0.109 0.000 1.057 202 I HN 0.104 nan 8.210 nan 0.000 0.413 203 E N 1.491 121.591 120.200 -0.166 0.000 2.051 203 E HA -0.298 4.052 4.350 0.000 0.000 0.192 203 E C 2.179 178.740 176.600 -0.065 0.000 0.991 203 E CA 1.735 58.035 56.400 -0.166 0.000 0.799 203 E CB -0.632 28.920 29.700 -0.246 0.000 0.748 203 E HN 0.473 nan 8.360 nan 0.000 0.449 204 K N -1.430 118.954 120.400 -0.027 0.000 2.074 204 K HA -0.182 4.138 4.320 0.000 0.000 0.209 204 K C 2.130 178.751 176.600 0.034 0.000 1.048 204 K CA 1.745 58.034 56.287 0.004 0.000 0.926 204 K CB -0.395 32.117 32.500 0.020 0.000 0.713 204 K HN 0.613 nan 8.250 nan 0.000 0.444 205 W N 1.443 122.686 121.300 -0.096 0.000 2.381 205 W HA -0.125 4.536 4.660 0.000 0.000 0.301 205 W C 1.972 178.440 176.519 -0.085 0.000 1.205 205 W CA 1.462 58.760 57.345 -0.079 0.000 1.285 205 W CB 0.030 29.440 29.460 -0.082 0.000 1.133 205 W HN -0.023 nan 8.180 nan 0.000 0.521 206 R N -0.204 120.333 120.500 0.063 0.000 2.092 206 R HA -0.130 4.210 4.340 0.000 0.000 0.231 206 R C 2.680 178.889 176.300 -0.152 0.000 1.119 206 R CA 2.144 58.139 56.100 -0.175 0.000 0.970 206 R CB -0.752 29.264 30.300 -0.474 0.000 0.864 206 R HN 0.174 nan 8.270 nan 0.000 0.440 207 R N 1.457 121.897 120.500 -0.101 0.000 2.073 207 R HA -0.124 4.216 4.340 0.000 0.000 0.234 207 R C 1.739 177.971 176.300 -0.113 0.000 1.134 207 R CA 1.898 57.961 56.100 -0.063 0.000 0.952 207 R CB -1.531 28.744 30.300 -0.042 0.000 0.850 207 R HN 0.275 nan 8.270 nan 0.000 0.433 208 N N 0.474 119.065 118.700 -0.182 0.000 2.244 208 N HA -0.006 4.734 4.740 0.000 0.000 0.183 208 N C 1.890 177.216 175.510 -0.306 0.000 1.016 208 N CA 1.560 54.479 53.050 -0.217 0.000 0.866 208 N CB -0.289 38.070 38.487 -0.214 0.000 0.980 208 N HN 0.576 nan 8.380 nan 0.000 0.430 209 A N 0.424 122.943 122.820 -0.501 0.000 2.119 209 A HA -0.014 4.307 4.320 0.000 0.000 0.216 209 A C 1.832 179.280 177.584 -0.228 0.000 1.152 209 A CA 1.075 52.791 52.037 -0.536 0.000 0.708 209 A CB -0.304 18.047 19.000 -1.082 0.000 0.805 209 A HN 0.340 nan 8.150 nan 0.000 0.460 210 S N -0.857 114.767 115.700 -0.126 0.000 2.622 210 S HA 0.360 4.831 4.470 0.000 0.000 0.236 210 S C 1.151 175.722 174.600 -0.049 0.000 0.956 210 S CA -0.130 58.047 58.200 -0.037 0.000 0.971 210 S CB -0.439 62.787 63.200 0.043 0.000 0.782 210 S HN 0.423 nan 8.310 nan 0.000 0.468 211 L N 0.669 121.847 121.223 -0.076 0.000 2.185 211 L HA 0.159 4.499 4.340 0.000 0.000 0.198 211 L C 1.499 178.337 176.870 -0.054 0.000 1.079 211 L CA 0.117 54.922 54.840 -0.059 0.000 0.780 211 L CB -1.057 40.963 42.059 -0.065 0.000 0.955 211 L HN 0.237 nan 8.230 nan 0.000 0.462 212 S N 0.000 115.659 115.700 -0.069 0.000 2.498 212 S HA 0.000 4.470 4.470 0.000 0.000 0.327 212 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 212 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 212 S HN 0.000 nan 8.310 nan 0.000 0.517