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 2eho_1_C DATA FIRST_RESID 2 DATA SEQUENCE DAAEVEFLAE KELVTIIPNF SLDKIYLIGG DLGPFNPGLP VEVPLWLAIN DATA SEQUENCE LKQRQKCRLL PPEWXDVEKL EKXRDHERKE ETFTPXPSPY YXELTKLLLN DATA SEQUENCE HASDNIPKAD EIRTLVKDXW DTRIAKLRVS ADSFVRQQXX XXXXDNLTLX DATA SEQUENCE EINTSGTFLT QALNHXYKLR TN 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.321 176.300 0.035 0.000 2.045 2 D CA 0.000 54.016 54.000 0.027 0.000 0.868 2 D CB 0.000 40.809 40.800 0.015 0.000 0.688 3 A N 0.954 123.794 122.820 0.033 0.000 1.882 3 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 3 A C 2.271 179.876 177.584 0.035 0.000 1.253 3 A CA 4.220 56.274 52.037 0.028 0.000 0.664 3 A CB -1.509 17.494 19.000 0.004 0.000 0.838 3 A HN 1.235 nan 8.150 nan 0.000 0.460 4 A N -0.634 122.203 122.820 0.028 0.000 1.870 4 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 4 A C 1.918 179.540 177.584 0.065 0.000 1.224 4 A CA 2.224 54.285 52.037 0.039 0.000 0.650 4 A CB -0.980 18.034 19.000 0.022 0.000 0.836 4 A HN 0.696 nan 8.150 nan 0.000 0.454 5 E N -0.823 119.398 120.200 0.035 0.000 2.097 5 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 5 E C 2.006 178.667 176.600 0.101 0.000 1.000 5 E CA 1.381 57.797 56.400 0.027 0.000 0.804 5 E CB -0.320 29.369 29.700 -0.018 0.000 0.740 5 E HN 0.429 nan 8.360 nan 0.000 0.454 6 V N 1.196 121.169 119.914 0.098 0.000 2.358 6 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 6 V C 2.360 178.522 176.094 0.114 0.000 1.047 6 V CA 1.951 64.334 62.300 0.137 0.000 1.035 6 V CB -0.431 31.473 31.823 0.135 0.000 0.658 6 V HN 0.293 nan 8.190 nan 0.000 0.452 7 E N -0.070 120.178 120.200 0.080 0.000 2.097 7 E HA -0.317 4.033 4.350 -0.000 0.000 0.196 7 E C 2.052 178.657 176.600 0.008 0.000 1.000 7 E CA 1.796 58.212 56.400 0.026 0.000 0.804 7 E CB -0.284 29.437 29.700 0.035 0.000 0.740 7 E HN 0.567 nan 8.360 nan 0.000 0.454 8 F N 0.500 120.411 119.950 -0.066 0.000 2.236 8 F HA -0.205 4.322 4.527 -0.000 0.000 0.302 8 F C 1.668 177.402 175.800 -0.109 0.000 1.073 8 F CA 0.913 58.868 58.000 -0.076 0.000 1.336 8 F CB 0.057 39.020 39.000 -0.063 0.000 1.040 8 F HN 0.116 nan 8.300 nan 0.000 0.507 9 L N -0.143 121.091 121.223 0.017 0.000 2.209 9 L HA 0.169 4.509 4.340 -0.000 0.000 0.207 9 L C 2.588 179.061 176.870 -0.663 0.000 1.094 9 L CA 1.469 56.215 54.840 -0.156 0.000 0.790 9 L CB -1.458 40.635 42.059 0.056 0.000 0.932 9 L HN 0.165 nan 8.230 nan 0.000 0.447 10 A N -0.922 121.392 122.820 -0.844 0.000 2.015 10 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 10 A C 2.020 179.369 177.584 -0.392 0.000 1.163 10 A CA 1.215 52.675 52.037 -0.962 0.000 0.646 10 A CB -0.420 18.315 19.000 -0.442 0.000 0.806 10 A HN 0.488 nan 8.150 nan 0.000 0.448 11 E N -0.493 119.544 120.200 -0.272 0.000 2.516 11 E HA -0.047 4.303 4.350 -0.000 0.000 0.199 11 E C 1.299 177.890 176.600 -0.016 0.000 1.069 11 E CA 0.379 56.711 56.400 -0.114 0.000 0.876 11 E CB 0.025 29.648 29.700 -0.128 0.000 0.843 11 E HN 0.562 nan 8.360 nan 0.000 0.530 12 K N 0.476 120.808 120.400 -0.113 0.000 2.352 12 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 12 K C 0.402 177.010 176.600 0.014 0.000 1.038 12 K CA -0.043 56.245 56.287 0.001 0.000 1.023 12 K CB 0.414 32.892 32.500 -0.036 0.000 0.840 12 K HN -0.083 nan 8.250 nan 0.000 0.519 13 E N 1.527 121.711 120.200 -0.027 0.000 2.442 13 E HA 0.009 4.359 4.350 -0.000 0.000 0.262 13 E C -0.663 175.951 176.600 0.024 0.000 1.004 13 E CA 0.298 56.720 56.400 0.037 0.000 0.928 13 E CB 0.406 30.145 29.700 0.065 0.000 0.937 13 E HN 0.081 nan 8.360 nan 0.000 0.446 14 L N 3.668 124.915 121.223 0.040 0.000 2.305 14 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 14 L C 0.045 176.924 176.870 0.016 0.000 1.085 14 L CA -0.540 54.304 54.840 0.006 0.000 0.813 14 L CB 1.105 43.169 42.059 0.008 0.000 1.157 14 L HN 0.286 nan 8.230 nan 0.000 0.436 15 V N 2.433 122.333 119.914 -0.023 0.000 3.102 15 V HA 0.529 4.649 4.120 -0.000 0.000 0.312 15 V C -0.309 175.758 176.094 -0.046 0.000 1.135 15 V CA -0.252 62.033 62.300 -0.024 0.000 1.022 15 V CB 2.893 34.697 31.823 -0.032 0.000 1.056 15 V HN 0.777 nan 8.190 nan 0.000 0.436 16 T N 6.416 120.940 114.554 -0.049 0.000 2.771 16 T HA 0.616 4.966 4.350 -0.000 0.000 0.281 16 T C -0.550 174.117 174.700 -0.055 0.000 0.982 16 T CA -0.150 61.915 62.100 -0.057 0.000 0.978 16 T CB 0.736 69.570 68.868 -0.056 0.000 0.930 16 T HN 0.716 nan 8.240 nan 0.000 0.447 17 I N 2.190 122.729 120.570 -0.052 0.000 2.730 17 I HA 0.649 4.819 4.170 -0.000 0.000 0.298 17 I C -0.761 175.327 176.117 -0.048 0.000 1.089 17 I CA -2.036 59.241 61.300 -0.037 0.000 1.041 17 I CB 1.738 39.732 38.000 -0.010 0.000 1.235 17 I HN 0.720 nan 8.210 nan 0.000 0.423 18 I N 3.844 124.386 120.570 -0.046 0.000 2.330 18 I HA 0.598 4.768 4.170 -0.000 0.000 0.286 18 I C -2.600 173.477 176.117 -0.068 0.000 1.025 18 I CA -1.782 59.479 61.300 -0.066 0.000 1.197 18 I CB 1.402 39.368 38.000 -0.057 0.000 1.358 18 I HN 0.347 nan 8.210 nan 0.000 0.467 19 P HA 0.165 nan 4.420 nan 0.000 0.276 19 P C -0.647 176.537 177.300 -0.194 0.000 1.252 19 P CA -0.392 62.563 63.100 -0.242 0.000 0.802 19 P CB 0.858 32.127 31.700 -0.719 0.000 1.035 20 N N 0.420 119.100 118.700 -0.034 0.000 2.328 20 N HA 0.201 4.941 4.740 -0.000 0.000 0.247 20 N C -0.441 175.159 175.510 0.151 0.000 1.165 20 N CA -0.637 52.446 53.050 0.056 0.000 0.873 20 N CB -0.188 38.365 38.487 0.110 0.000 1.125 20 N HN 0.294 nan 8.380 nan 0.000 0.513 21 F N -1.066 118.890 119.950 0.011 0.000 2.715 21 F HA 0.673 5.200 4.527 -0.000 0.000 0.318 21 F C -1.167 174.658 175.800 0.042 0.000 1.141 21 F CA -1.387 56.616 58.000 0.005 0.000 0.950 21 F CB 0.900 39.880 39.000 -0.033 0.000 1.374 21 F HN -0.077 nan 8.300 nan 0.000 0.477 22 S N 1.847 117.680 115.700 0.222 0.000 2.552 22 S HA 0.788 5.258 4.470 -0.000 0.000 0.314 22 S C -1.445 173.307 174.600 0.253 0.000 1.099 22 S CA -0.503 57.785 58.200 0.147 0.000 1.070 22 S CB 1.428 64.678 63.200 0.084 0.000 0.998 22 S HN 0.988 nan 8.310 nan 0.000 0.474 23 L N 2.018 123.416 121.223 0.292 0.000 2.422 23 L HA 0.648 4.987 4.340 -0.000 0.000 0.264 23 L C -1.172 175.856 176.870 0.263 0.000 0.984 23 L CA -0.253 54.753 54.840 0.277 0.000 0.819 23 L CB 1.818 44.048 42.059 0.286 0.000 1.330 23 L HN 0.677 nan 8.230 nan 0.000 0.410 24 D N 2.293 122.793 120.400 0.166 0.000 2.352 24 D HA 0.104 4.744 4.640 -0.000 0.000 0.238 24 D C -0.427 175.945 176.300 0.121 0.000 1.286 24 D CA 0.097 54.168 54.000 0.118 0.000 0.923 24 D CB 0.365 41.222 40.800 0.095 0.000 1.146 24 D HN 0.438 nan 8.370 nan 0.000 0.471 25 K N 1.442 121.847 120.400 0.007 0.000 2.382 25 K HA 0.105 4.425 4.320 -0.000 0.000 0.286 25 K C -0.341 176.123 176.600 -0.226 0.000 1.062 25 K CA -0.268 55.932 56.287 -0.145 0.000 1.000 25 K CB -0.239 32.080 32.500 -0.302 0.000 0.954 25 K HN 0.443 nan 8.250 nan 0.000 0.470 26 I N 2.322 122.840 120.570 -0.087 0.000 2.371 26 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 26 I C -0.942 175.079 176.117 -0.159 0.000 1.028 26 I CA -0.853 60.427 61.300 -0.033 0.000 1.345 26 I CB 0.325 38.375 38.000 0.083 0.000 1.407 26 I HN 0.446 nan 8.210 nan 0.000 0.501 27 Y N 6.843 127.190 120.300 0.078 0.000 2.650 27 Y HA 0.457 5.007 4.550 -0.000 0.000 0.343 27 Y C 0.242 176.187 175.900 0.074 0.000 1.078 27 Y CA -0.340 57.800 58.100 0.066 0.000 1.356 27 Y CB 0.375 38.865 38.460 0.050 0.000 1.204 27 Y HN 0.473 nan 8.280 nan 0.000 0.508 28 L N 3.462 124.783 121.223 0.163 0.000 2.399 28 L HA 0.231 4.571 4.340 -0.000 0.000 0.266 28 L C 1.528 178.486 176.870 0.148 0.000 1.114 28 L CA -0.411 54.524 54.840 0.159 0.000 0.804 28 L CB 1.153 43.313 42.059 0.168 0.000 1.146 28 L HN 0.654 nan 8.230 nan 0.000 0.451 29 I N 1.572 122.219 120.570 0.128 0.000 2.194 29 I HA -0.217 3.953 4.170 -0.000 0.000 0.246 29 I C 1.693 177.870 176.117 0.101 0.000 1.093 29 I CA 1.738 63.099 61.300 0.103 0.000 1.355 29 I CB -0.299 37.750 38.000 0.081 0.000 1.046 29 I HN 0.796 nan 8.210 nan 0.000 0.413 30 G N 0.528 109.397 108.800 0.116 0.000 3.782 30 G HA2 0.503 4.463 3.960 -0.000 0.000 0.288 30 G HA3 0.503 4.463 3.960 -0.000 0.000 0.288 30 G C 0.341 175.305 174.900 0.106 0.000 1.300 30 G CA 0.412 45.578 45.100 0.109 0.000 1.261 30 G HN 0.629 nan 8.290 nan 0.000 0.591 31 G N -0.110 108.750 108.800 0.100 0.000 2.373 31 G HA2 0.030 3.990 3.960 -0.000 0.000 0.634 31 G HA3 0.030 3.990 3.960 -0.000 0.000 0.634 31 G C -1.617 173.326 174.900 0.071 0.000 1.267 31 G CA -0.865 44.284 45.100 0.081 0.000 1.008 31 G HN 0.170 nan 8.290 nan 0.000 0.497 32 D N -0.389 120.026 120.400 0.025 0.000 2.299 32 D HA 0.672 5.312 4.640 -0.000 0.000 0.243 32 D C -0.147 176.112 176.300 -0.069 0.000 0.982 32 D CA -0.281 53.692 54.000 -0.045 0.000 0.924 32 D CB 1.937 42.680 40.800 -0.095 0.000 1.238 32 D HN 0.375 nan 8.370 nan 0.000 0.484 33 L N 1.447 122.610 121.223 -0.101 0.000 2.417 33 L HA 0.336 4.676 4.340 -0.000 0.000 0.259 33 L C 0.914 177.636 176.870 -0.246 0.000 1.023 33 L CA -0.800 53.978 54.840 -0.103 0.000 0.901 33 L CB 1.449 43.555 42.059 0.078 0.000 1.227 33 L HN 0.387 nan 8.230 nan 0.000 0.454 34 G N 3.913 112.523 108.800 -0.316 0.000 2.552 34 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.228 34 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.228 34 G C -2.211 172.365 174.900 -0.539 0.000 1.150 34 G CA -0.545 44.336 45.100 -0.364 0.000 0.857 34 G HN 0.358 nan 8.290 nan 0.000 0.512 35 P HA -0.022 nan 4.420 nan 0.000 0.264 35 P C -0.590 176.473 177.300 -0.396 0.000 1.179 35 P CA 0.508 63.475 63.100 -0.222 0.000 0.763 35 P CB 0.302 31.935 31.700 -0.111 0.000 0.806 36 F N 2.467 122.350 119.950 -0.112 0.000 2.410 36 F HA 0.345 4.872 4.527 -0.000 0.000 0.349 36 F C 0.978 176.644 175.800 -0.224 0.000 1.117 36 F CA -0.100 57.768 58.000 -0.221 0.000 1.104 36 F CB 0.822 39.646 39.000 -0.292 0.000 1.122 36 F HN 0.228 nan 8.300 nan 0.000 0.483 37 N N 4.478 123.101 118.700 -0.128 0.000 2.310 37 N HA 0.339 5.079 4.740 -0.000 0.000 0.292 37 N C -2.855 172.567 175.510 -0.147 0.000 1.049 37 N CA -1.861 51.124 53.050 -0.109 0.000 0.849 37 N CB 2.301 40.734 38.487 -0.089 0.000 1.532 37 N HN 0.217 nan 8.380 nan 0.000 0.479 38 P HA -0.037 nan 4.420 nan 0.000 0.267 38 P C 0.795 178.044 177.300 -0.084 0.000 1.201 38 P CA 0.679 63.713 63.100 -0.109 0.000 0.775 38 P CB 0.414 32.085 31.700 -0.049 0.000 0.854 39 G N 1.062 109.818 108.800 -0.073 0.000 2.309 39 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.286 39 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.286 39 G C -0.121 174.738 174.900 -0.068 0.000 1.002 39 G CA 0.352 45.416 45.100 -0.058 0.000 0.786 39 G HN 0.609 nan 8.290 nan 0.000 0.511 40 L N -0.002 121.166 121.223 -0.091 0.000 2.415 40 L HA 0.406 4.746 4.340 -0.000 0.000 0.268 40 L C -2.222 174.577 176.870 -0.118 0.000 0.984 40 L CA -2.162 52.620 54.840 -0.097 0.000 0.853 40 L CB 2.093 44.092 42.059 -0.101 0.000 1.215 40 L HN -0.172 nan 8.230 nan 0.000 0.419 41 P HA -0.013 nan 4.420 nan 0.000 0.261 41 P C -1.214 176.001 177.300 -0.142 0.000 1.165 41 P CA 0.262 63.299 63.100 -0.105 0.000 0.759 41 P CB 0.629 32.280 31.700 -0.082 0.000 0.772 42 V N 3.208 123.029 119.914 -0.155 0.000 2.888 42 V HA 0.277 4.397 4.120 -0.000 0.000 0.309 42 V C -0.126 175.874 176.094 -0.156 0.000 1.114 42 V CA -0.725 61.444 62.300 -0.218 0.000 0.940 42 V CB 2.336 33.928 31.823 -0.383 0.000 1.021 42 V HN 0.400 nan 8.190 nan 0.000 0.426 43 E N 1.971 122.079 120.200 -0.152 0.000 2.146 43 E HA 0.655 5.005 4.350 -0.000 0.000 0.282 43 E C -1.079 175.451 176.600 -0.118 0.000 0.989 43 E CA -0.234 56.102 56.400 -0.107 0.000 0.799 43 E CB 2.352 32.003 29.700 -0.081 0.000 1.088 43 E HN 0.411 nan 8.360 nan 0.000 0.397 44 V N 4.524 124.377 119.914 -0.103 0.000 3.130 44 V HA 0.444 4.564 4.120 -0.000 0.000 0.310 44 V C -2.590 173.391 176.094 -0.188 0.000 1.158 44 V CA -2.673 59.549 62.300 -0.130 0.000 1.029 44 V CB 2.628 34.409 31.823 -0.070 0.000 1.057 44 V HN 0.487 nan 8.190 nan 0.000 0.436 45 P HA 0.185 nan 4.420 nan 0.000 0.268 45 P C 0.918 177.994 177.300 -0.373 0.000 1.205 45 P CA 0.157 63.049 63.100 -0.347 0.000 0.771 45 P CB 0.532 31.922 31.700 -0.517 0.000 0.858 46 L N 3.028 124.152 121.223 -0.165 0.000 2.137 46 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 46 L C 1.882 178.710 176.870 -0.070 0.000 1.085 46 L CA 1.652 56.438 54.840 -0.091 0.000 0.760 46 L CB -0.450 41.597 42.059 -0.019 0.000 0.893 46 L HN 0.613 nan 8.230 nan 0.000 0.434 47 W N -0.922 120.313 121.300 -0.108 0.000 2.409 47 W HA -0.182 4.478 4.660 -0.000 0.000 0.299 47 W C 1.949 178.413 176.519 -0.092 0.000 1.203 47 W CA 0.355 57.627 57.345 -0.120 0.000 1.298 47 W CB -1.140 28.225 29.460 -0.158 0.000 1.127 47 W HN 0.093 nan 8.180 nan 0.000 0.528 48 L N 1.740 122.491 121.223 -0.787 0.000 2.017 48 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 48 L C 3.004 179.709 176.870 -0.275 0.000 1.073 48 L CA 2.131 56.575 54.840 -0.660 0.000 0.745 48 L CB -0.930 40.539 42.059 -0.983 0.000 0.894 48 L HN 0.040 nan 8.230 nan 0.000 0.432 49 A N 0.568 123.240 122.820 -0.247 0.000 1.859 49 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 49 A C 2.071 179.598 177.584 -0.096 0.000 1.209 49 A CA 2.293 54.256 52.037 -0.123 0.000 0.639 49 A CB -1.020 17.918 19.000 -0.103 0.000 0.835 49 A HN 0.467 nan 8.150 nan 0.000 0.450 50 I N -0.264 120.244 120.570 -0.104 0.000 2.335 50 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 50 I C 2.410 178.427 176.117 -0.166 0.000 1.129 50 I CA 1.739 62.943 61.300 -0.159 0.000 1.402 50 I CB -0.519 37.347 38.000 -0.223 0.000 1.069 50 I HN 0.555 nan 8.210 nan 0.000 0.424 51 N N 1.072 119.717 118.700 -0.092 0.000 2.062 51 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 51 N C 1.720 177.186 175.510 -0.074 0.000 1.042 51 N CA 1.426 54.439 53.050 -0.061 0.000 0.845 51 N CB -0.092 38.404 38.487 0.016 0.000 1.024 51 N HN -0.007 nan 8.380 nan 0.000 0.424 52 L N 1.020 122.199 121.223 -0.074 0.000 2.042 52 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 52 L C 2.271 179.126 176.870 -0.025 0.000 1.076 52 L CA 1.518 56.326 54.840 -0.053 0.000 0.749 52 L CB -1.312 40.750 42.059 0.006 0.000 0.893 52 L HN 0.261 nan 8.230 nan 0.000 0.432 53 K N 0.530 120.911 120.400 -0.031 0.000 2.020 53 K HA -0.225 4.095 4.320 -0.000 0.000 0.212 53 K C 2.095 178.686 176.600 -0.016 0.000 1.050 53 K CA 2.031 58.309 56.287 -0.016 0.000 0.929 53 K CB -0.371 32.115 32.500 -0.023 0.000 0.714 53 K HN 0.612 nan 8.250 nan 0.000 0.443 54 Q N -0.525 119.250 119.800 -0.042 0.000 2.230 54 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 54 Q C 1.577 177.563 176.000 -0.023 0.000 0.963 54 Q CA 1.008 56.800 55.803 -0.019 0.000 0.866 54 Q CB -0.220 28.499 28.738 -0.031 0.000 0.931 54 Q HN 0.166 nan 8.270 nan 0.000 0.452 55 R N 0.747 121.221 120.500 -0.043 0.000 2.343 55 R HA -0.035 4.305 4.340 -0.000 0.000 0.202 55 R C 0.316 176.590 176.300 -0.044 0.000 1.023 55 R CA 0.611 56.679 56.100 -0.055 0.000 1.084 55 R CB -0.188 30.057 30.300 -0.091 0.000 0.956 55 R HN 0.417 nan 8.270 nan 0.000 0.478 56 Q N 0.608 120.397 119.800 -0.019 0.000 2.332 56 Q HA -0.261 4.079 4.340 -0.000 0.000 0.222 56 Q C -0.566 175.444 176.000 0.016 0.000 0.758 56 Q CA 1.930 57.732 55.803 -0.001 0.000 1.355 56 Q CB -0.603 28.132 28.738 -0.005 0.000 1.705 56 Q HN 0.492 nan 8.270 nan 0.000 0.638 57 K N -0.489 119.922 120.400 0.019 0.000 3.095 57 K HA 0.475 4.795 4.320 -0.000 0.000 0.220 57 K C -0.465 176.280 176.600 0.242 0.000 1.216 57 K CA 0.032 56.379 56.287 0.100 0.000 1.167 57 K CB 0.379 32.865 32.500 -0.023 0.000 1.199 57 K HN 0.392 nan 8.250 nan 0.000 0.458 58 C N -1.299 118.081 119.300 0.133 0.000 3.037 58 C HA 0.531 4.991 4.460 -0.000 0.000 0.335 58 C C -2.130 172.886 174.990 0.042 0.000 1.333 58 C CA -1.248 57.833 59.018 0.104 0.000 1.211 58 C CB 0.950 28.771 27.740 0.134 0.000 1.377 58 C HN 0.749 nan 8.230 nan 0.000 0.451 59 R N 0.981 121.491 120.500 0.017 0.000 2.513 59 R HA 0.808 5.148 4.340 -0.000 0.000 0.301 59 R C -1.534 174.759 176.300 -0.013 0.000 0.968 59 R CA -0.613 55.487 56.100 -0.000 0.000 0.872 59 R CB 1.292 31.587 30.300 -0.009 0.000 1.177 59 R HN 0.831 nan 8.270 nan 0.000 0.444 60 L N 4.659 125.872 121.223 -0.016 0.000 2.326 60 L HA 0.361 4.701 4.340 -0.000 0.000 0.278 60 L C -0.726 176.119 176.870 -0.043 0.000 1.092 60 L CA -0.707 54.115 54.840 -0.029 0.000 0.810 60 L CB 1.150 43.194 42.059 -0.025 0.000 1.153 60 L HN 0.482 nan 8.230 nan 0.000 0.439 61 L N 6.032 127.222 121.223 -0.054 0.000 2.265 61 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 61 L C -2.065 174.748 176.870 -0.096 0.000 1.033 61 L CA -1.320 53.480 54.840 -0.068 0.000 0.814 61 L CB 0.893 42.914 42.059 -0.063 0.000 1.203 61 L HN 0.327 nan 8.230 nan 0.000 0.423 62 P HA 0.097 nan 4.420 nan 0.000 0.264 62 P C -2.336 174.816 177.300 -0.246 0.000 1.193 62 P CA -0.678 62.311 63.100 -0.185 0.000 0.763 62 P CB -0.136 31.463 31.700 -0.167 0.000 0.810 63 P HA -0.074 nan 4.420 nan 0.000 0.266 63 P C 1.142 178.178 177.300 -0.440 0.000 1.193 63 P CA 0.075 62.908 63.100 -0.445 0.000 0.770 63 P CB 0.505 31.730 31.700 -0.791 0.000 0.836 64 E N 3.075 123.157 120.200 -0.197 0.000 2.108 64 E HA -0.178 4.172 4.350 -0.000 0.000 0.203 64 E C 0.451 177.021 176.600 -0.050 0.000 1.022 64 E CA 1.385 57.743 56.400 -0.070 0.000 0.823 64 E CB -0.256 29.475 29.700 0.050 0.000 0.744 64 E HN 0.572 nan 8.360 nan 0.000 0.456 68 V N 3.594 123.519 119.914 0.018 0.000 2.254 68 V HA -0.307 3.813 4.120 -0.000 0.000 0.242 68 V C 2.084 178.201 176.094 0.038 0.000 1.024 68 V CA 2.176 64.493 62.300 0.029 0.000 1.009 68 V CB -0.726 31.107 31.823 0.017 0.000 0.653 68 V HN 0.757 nan 8.190 nan 0.000 0.474 69 E N -0.501 119.716 120.200 0.028 0.000 2.284 69 E HA -0.280 4.070 4.350 -0.000 0.000 0.200 69 E C 2.226 178.849 176.600 0.038 0.000 1.008 69 E CA 1.294 57.711 56.400 0.029 0.000 0.829 69 E CB -0.222 29.491 29.700 0.020 0.000 0.744 69 E HN 0.534 nan 8.360 nan 0.000 0.491 70 K N 0.388 120.816 120.400 0.048 0.000 2.001 70 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 70 K C 2.204 178.851 176.600 0.080 0.000 1.048 70 K CA 0.948 57.274 56.287 0.064 0.000 0.932 70 K CB -0.061 32.489 32.500 0.083 0.000 0.715 70 K HN 0.125 nan 8.250 nan 0.000 0.437 71 L N 0.637 121.919 121.223 0.099 0.000 2.109 71 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 71 L C 2.403 179.311 176.870 0.063 0.000 1.086 71 L CA 0.952 55.851 54.840 0.098 0.000 0.760 71 L CB -0.334 41.806 42.059 0.135 0.000 0.910 71 L HN 0.302 nan 8.230 nan 0.000 0.437 72 E N 0.732 120.966 120.200 0.057 0.000 2.396 72 E HA -0.199 4.151 4.350 -0.000 0.000 0.200 72 E C 1.079 177.704 176.600 0.042 0.000 1.023 72 E CA 0.745 57.172 56.400 0.045 0.000 0.857 72 E CB 0.299 30.022 29.700 0.039 0.000 0.775 72 E HN 0.273 nan 8.360 nan 0.000 0.525 76 D N 0.084 120.511 120.400 0.046 0.000 2.144 76 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 76 D C 1.498 177.846 176.300 0.080 0.000 0.978 76 D CA 1.551 55.582 54.000 0.052 0.000 0.833 76 D CB -0.144 40.688 40.800 0.053 0.000 0.961 76 D HN 0.319 nan 8.370 nan 0.000 0.470 77 H N 0.188 119.256 119.070 -0.004 0.000 2.491 77 H HA -0.031 4.524 4.556 -0.000 0.000 0.290 77 H C 1.704 177.030 175.328 -0.004 0.000 1.050 77 H CA 1.392 57.437 56.048 -0.005 0.000 1.309 77 H CB 0.212 29.968 29.762 -0.010 0.000 1.392 77 H HN 0.044 nan 8.280 nan 0.000 0.554 78 E N 0.757 120.883 120.200 -0.123 0.000 2.042 78 E HA -0.009 4.341 4.350 -0.000 0.000 0.189 78 E C 1.870 178.418 176.600 -0.087 0.000 0.974 78 E CA 0.839 57.143 56.400 -0.160 0.000 0.806 78 E CB -0.049 29.598 29.700 -0.088 0.000 0.769 78 E HN 0.394 nan 8.360 nan 0.000 0.451 79 R N 0.333 120.812 120.500 -0.035 0.000 2.369 79 R HA -0.008 4.332 4.340 -0.000 0.000 0.200 79 R C 1.659 177.950 176.300 -0.015 0.000 1.046 79 R CA 0.543 56.634 56.100 -0.014 0.000 1.057 79 R CB -0.002 30.301 30.300 0.004 0.000 0.888 79 R HN 0.101 nan 8.270 nan 0.000 0.474 80 K N 0.708 121.091 120.400 -0.029 0.000 2.530 80 K HA 0.037 4.357 4.320 -0.000 0.000 0.218 80 K C 0.054 176.632 176.600 -0.035 0.000 1.064 80 K CA -0.320 55.964 56.287 -0.005 0.000 1.084 80 K CB 0.295 32.831 32.500 0.060 0.000 1.392 80 K HN -0.146 nan 8.250 nan 0.000 0.465 81 E N 2.231 122.390 120.200 -0.069 0.000 2.829 81 E HA -0.184 4.166 4.350 -0.000 0.000 0.264 81 E C 0.592 177.146 176.600 -0.077 0.000 0.922 81 E CA 0.678 57.034 56.400 -0.072 0.000 0.960 81 E CB 0.871 30.495 29.700 -0.127 0.000 0.918 81 E HN 0.448 nan 8.360 nan 0.000 0.497 82 E N 2.118 122.279 120.200 -0.066 0.000 2.110 82 E HA -0.142 4.207 4.350 -0.000 0.000 0.193 82 E C 0.947 177.467 176.600 -0.132 0.000 0.988 82 E CA 0.988 57.338 56.400 -0.083 0.000 0.804 82 E CB 0.310 29.966 29.700 -0.074 0.000 0.745 82 E HN 0.426 nan 8.360 nan 0.000 0.458 83 T N -1.373 113.098 114.554 -0.138 0.000 2.833 83 T HA 0.223 4.573 4.350 -0.000 0.000 0.292 83 T C -0.245 174.382 174.700 -0.121 0.000 1.031 83 T CA -0.630 61.341 62.100 -0.215 0.000 0.937 83 T CB 0.155 68.930 68.868 -0.156 0.000 1.256 83 T HN 0.044 nan 8.240 nan 0.000 0.551 84 F N 1.691 121.593 119.950 -0.079 0.000 2.467 84 F HA 0.228 4.755 4.527 -0.000 0.000 0.362 84 F C 1.171 176.905 175.800 -0.110 0.000 1.090 84 F CA -0.873 57.071 58.000 -0.094 0.000 1.202 84 F CB 0.855 39.810 39.000 -0.075 0.000 1.113 84 F HN 0.358 nan 8.300 nan 0.000 0.541 85 T N 5.933 120.523 114.554 0.061 0.000 2.780 85 T HA 0.182 4.532 4.350 -0.000 0.000 0.294 85 T C -1.895 172.779 174.700 -0.043 0.000 0.949 85 T CA -1.213 60.844 62.100 -0.071 0.000 1.074 85 T CB 0.857 69.595 68.868 -0.216 0.000 0.910 85 T HN 0.345 nan 8.240 nan 0.000 0.501 89 S N 1.900 117.197 115.700 -0.672 0.000 2.480 89 S HA 0.421 4.891 4.470 -0.000 0.000 0.286 89 S C -2.116 172.414 174.600 -0.116 0.000 1.180 89 S CA -1.523 56.521 58.200 -0.260 0.000 1.075 89 S CB 1.020 64.170 63.200 -0.083 0.000 0.996 89 S HN 0.032 nan 8.310 nan 0.000 0.487 90 P HA 0.053 nan 4.420 nan 0.000 0.269 90 P C -0.772 176.159 177.300 -0.616 0.000 1.376 90 P CA 0.506 63.410 63.100 -0.327 0.000 0.775 90 P CB -0.418 31.050 31.700 -0.387 0.000 1.345 91 Y N -2.301 118.001 120.300 0.002 0.000 2.926 91 Y HA 0.112 4.662 4.550 -0.000 0.000 0.258 91 Y C 1.062 176.934 175.900 -0.047 0.000 1.110 91 Y CA -1.500 56.578 58.100 -0.036 0.000 1.224 91 Y CB -0.837 37.637 38.460 0.024 0.000 1.276 91 Y HN -0.135 nan 8.280 nan 0.000 0.595 95 L N 1.788 123.107 121.223 0.161 0.000 2.089 95 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 95 L C 2.032 178.998 176.870 0.161 0.000 1.079 95 L CA 2.499 57.453 54.840 0.190 0.000 0.758 95 L CB -1.191 41.071 42.059 0.338 0.000 0.891 95 L HN 0.317 nan 8.230 nan 0.000 0.433 96 T N -1.216 113.460 114.554 0.203 0.000 2.857 96 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 96 T C 1.968 176.705 174.700 0.062 0.000 1.048 96 T CA 1.096 63.286 62.100 0.150 0.000 1.139 96 T CB -0.044 68.954 68.868 0.216 0.000 0.874 96 T HN 0.243 nan 8.240 nan 0.000 0.455 97 K N 1.235 121.653 120.400 0.031 0.000 2.062 97 K HA 0.071 4.391 4.320 -0.000 0.000 0.205 97 K C 2.242 178.842 176.600 -0.001 0.000 1.051 97 K CA 1.017 57.295 56.287 -0.015 0.000 0.941 97 K CB -0.476 31.992 32.500 -0.054 0.000 0.719 97 K HN 0.332 nan 8.250 nan 0.000 0.440 98 L N 0.962 122.210 121.223 0.042 0.000 2.093 98 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 98 L C 2.498 179.439 176.870 0.119 0.000 1.085 98 L CA 0.784 55.688 54.840 0.106 0.000 0.755 98 L CB -0.197 41.931 42.059 0.115 0.000 0.904 98 L HN 0.151 nan 8.230 nan 0.000 0.435 99 L N -1.188 120.076 121.223 0.068 0.000 2.179 99 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 99 L C 2.094 178.978 176.870 0.023 0.000 1.096 99 L CA 0.451 55.319 54.840 0.046 0.000 0.779 99 L CB -0.156 41.905 42.059 0.004 0.000 0.922 99 L HN 0.243 nan 8.230 nan 0.000 0.443 100 L N -0.659 120.566 121.223 0.004 0.000 2.492 100 L HA -0.010 4.330 4.340 -0.000 0.000 0.223 100 L C 1.787 178.633 176.870 -0.040 0.000 1.132 100 L CA 1.353 56.185 54.840 -0.014 0.000 0.850 100 L CB -0.712 41.340 42.059 -0.010 0.000 0.966 100 L HN 0.241 nan 8.230 nan 0.000 0.454 101 N N -2.374 116.281 118.700 -0.076 0.000 2.454 101 N HA -0.012 4.728 4.740 -0.000 0.000 0.177 101 N C 1.264 176.641 175.510 -0.223 0.000 1.049 101 N CA 0.127 53.070 53.050 -0.178 0.000 0.887 101 N CB 0.297 38.616 38.487 -0.280 0.000 1.095 101 N HN 0.323 nan 8.380 nan 0.000 0.446 102 H N -0.380 118.686 119.070 -0.008 0.000 2.604 102 H HA 0.355 4.911 4.556 -0.000 0.000 0.273 102 H C 0.276 175.598 175.328 -0.010 0.000 0.971 102 H CA 0.494 56.538 56.048 -0.007 0.000 1.249 102 H CB 0.845 30.605 29.762 -0.004 0.000 1.449 102 H HN 0.102 nan 8.280 nan 0.000 0.512 103 A N 0.770 123.649 122.820 0.097 0.000 2.843 103 A HA 0.206 4.526 4.320 -0.000 0.000 0.248 103 A C 1.489 179.080 177.584 0.013 0.000 0.904 103 A CA 0.179 52.244 52.037 0.046 0.000 1.091 103 A CB -0.192 18.829 19.000 0.034 0.000 1.208 103 A HN 0.223 nan 8.150 nan 0.000 0.476 104 S N -0.028 115.675 115.700 0.005 0.000 2.419 104 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 104 S C 1.126 175.721 174.600 -0.009 0.000 1.019 104 S CA 1.594 59.789 58.200 -0.008 0.000 0.982 104 S CB -0.363 62.830 63.200 -0.011 0.000 0.789 104 S HN 0.499 nan 8.310 nan 0.000 0.490 105 D N 2.655 123.053 120.400 -0.003 0.000 2.158 105 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 105 D C 1.536 177.830 176.300 -0.010 0.000 0.995 105 D CA 1.436 55.433 54.000 -0.004 0.000 0.846 105 D CB -0.680 40.120 40.800 0.001 0.000 0.941 105 D HN 0.731 nan 8.370 nan 0.000 0.456 106 N N -0.495 118.196 118.700 -0.014 0.000 2.373 106 N HA 0.047 4.787 4.740 -0.000 0.000 0.181 106 N C -0.203 175.286 175.510 -0.035 0.000 1.082 106 N CA -0.289 52.747 53.050 -0.023 0.000 0.885 106 N CB 0.658 39.131 38.487 -0.024 0.000 0.977 106 N HN 0.069 nan 8.380 nan 0.000 0.462 107 I N 2.048 122.598 120.570 -0.034 0.000 2.325 107 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 107 I C -2.164 173.933 176.117 -0.034 0.000 1.019 107 I CA -2.636 58.637 61.300 -0.044 0.000 1.302 107 I CB 0.878 38.852 38.000 -0.044 0.000 1.401 107 I HN -0.247 nan 8.210 nan 0.000 0.485 108 P HA 0.022 nan 4.420 nan 0.000 0.257 108 P C -0.688 176.601 177.300 -0.020 0.000 1.227 108 P CA -0.114 62.970 63.100 -0.027 0.000 0.981 108 P CB 0.081 31.763 31.700 -0.030 0.000 1.044 109 K N 2.901 123.292 120.400 -0.014 0.000 6.098 109 K HA -0.192 4.128 4.320 -0.000 0.000 0.538 109 K C 0.663 177.259 176.600 -0.008 0.000 1.338 109 K CA 0.703 56.985 56.287 -0.009 0.000 1.473 109 K CB -1.211 31.287 32.500 -0.005 0.000 1.815 109 K HN 0.375 nan 8.250 nan 0.000 0.359 110 A N 4.148 126.963 122.820 -0.008 0.000 1.835 110 A HA -0.106 4.214 4.320 -0.000 0.000 0.213 110 A C 1.498 179.083 177.584 0.001 0.000 1.210 110 A CA 1.435 53.468 52.037 -0.006 0.000 0.605 110 A CB -0.373 18.622 19.000 -0.010 0.000 0.860 110 A HN 0.833 nan 8.150 nan 0.000 0.447 111 D N -0.390 120.010 120.400 0.000 0.000 2.263 111 D HA -0.270 4.370 4.640 -0.000 0.000 0.193 111 D C 1.733 178.039 176.300 0.010 0.000 1.013 111 D CA 1.973 55.975 54.000 0.003 0.000 0.892 111 D CB -0.287 40.514 40.800 0.002 0.000 0.909 111 D HN 0.767 nan 8.370 nan 0.000 0.449 112 E N -0.152 120.054 120.200 0.011 0.000 2.033 112 E HA -0.129 4.221 4.350 -0.000 0.000 0.189 112 E C 2.236 178.851 176.600 0.025 0.000 0.979 112 E CA 0.169 56.578 56.400 0.016 0.000 0.802 112 E CB -0.034 29.674 29.700 0.013 0.000 0.763 112 E HN 0.116 nan 8.360 nan 0.000 0.449 113 I N 1.534 122.118 120.570 0.023 0.000 2.286 113 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 113 I C 2.356 178.504 176.117 0.051 0.000 1.115 113 I CA 1.342 62.663 61.300 0.036 0.000 1.392 113 I CB -0.413 37.599 38.000 0.021 0.000 1.065 113 I HN 0.044 nan 8.210 nan 0.000 0.418 114 R N -0.201 120.321 120.500 0.037 0.000 2.132 114 R HA -0.264 4.076 4.340 -0.000 0.000 0.233 114 R C 2.445 178.776 176.300 0.051 0.000 1.125 114 R CA 2.783 58.907 56.100 0.040 0.000 0.914 114 R CB -1.212 29.098 30.300 0.018 0.000 0.845 114 R HN 0.457 nan 8.270 nan 0.000 0.431 115 T N 0.641 115.219 114.554 0.040 0.000 2.624 115 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 115 T C 1.928 176.667 174.700 0.064 0.000 1.041 115 T CA 1.775 63.903 62.100 0.046 0.000 1.159 115 T CB -0.404 68.485 68.868 0.036 0.000 0.863 115 T HN 0.297 nan 8.240 nan 0.000 0.434 116 L N 1.108 122.368 121.223 0.062 0.000 2.089 116 L HA -0.099 4.241 4.340 -0.000 0.000 0.213 116 L C 2.480 179.405 176.870 0.091 0.000 1.079 116 L CA 1.775 56.656 54.840 0.068 0.000 0.758 116 L CB -0.789 41.308 42.059 0.063 0.000 0.891 116 L HN 0.250 nan 8.230 nan 0.000 0.433 117 V N 0.425 120.409 119.914 0.117 0.000 2.270 117 V HA -0.304 3.816 4.120 -0.000 0.000 0.245 117 V C 2.593 178.811 176.094 0.207 0.000 1.043 117 V CA 2.207 64.609 62.300 0.170 0.000 1.014 117 V CB -0.970 30.987 31.823 0.224 0.000 0.645 117 V HN 0.695 nan 8.190 nan 0.000 0.447 118 K N 0.551 121.054 120.400 0.171 0.000 2.147 118 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 118 K C 0.627 177.360 176.600 0.223 0.000 1.049 118 K CA 1.457 57.864 56.287 0.200 0.000 0.936 118 K CB -0.443 32.117 32.500 0.100 0.000 0.722 118 K HN 0.418 nan 8.250 nan 0.000 0.446 122 D N 1.587 122.136 120.400 0.248 0.000 2.085 122 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 122 D C 1.973 178.280 176.300 0.011 0.000 0.981 122 D CA 3.161 57.234 54.000 0.122 0.000 0.834 122 D CB -0.795 40.099 40.800 0.156 0.000 0.992 122 D HN 0.174 nan 8.370 nan 0.000 0.457 123 T N -1.289 113.285 114.554 0.034 0.000 3.308 123 T HA 0.072 4.422 4.350 -0.000 0.000 0.255 123 T C 1.540 176.246 174.700 0.011 0.000 1.162 123 T CA 0.250 62.360 62.100 0.018 0.000 1.031 123 T CB 0.291 69.174 68.868 0.026 0.000 0.973 123 T HN -0.004 nan 8.240 nan 0.000 0.544 124 R N -0.593 119.877 120.500 -0.051 0.000 2.257 124 R HA 0.387 4.727 4.340 -0.000 0.000 0.195 124 R C 1.848 178.045 176.300 -0.173 0.000 0.921 124 R CA -0.132 55.911 56.100 -0.094 0.000 1.069 124 R CB 0.168 30.347 30.300 -0.201 0.000 1.115 124 R HN 0.228 nan 8.270 nan 0.000 0.571 125 I N 1.115 121.504 120.570 -0.302 0.000 2.193 125 I HA -0.072 4.098 4.170 -0.000 0.000 0.240 125 I C 2.350 178.400 176.117 -0.112 0.000 1.084 125 I CA 1.515 62.620 61.300 -0.325 0.000 1.365 125 I CB -1.186 36.565 38.000 -0.415 0.000 1.064 125 I HN 0.219 nan 8.210 nan 0.000 0.410 126 A N 1.216 123.995 122.820 -0.069 0.000 1.881 126 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 126 A C 2.270 179.859 177.584 0.008 0.000 1.215 126 A CA 2.351 54.373 52.037 -0.024 0.000 0.648 126 A CB -0.840 18.155 19.000 -0.008 0.000 0.832 126 A HN 0.411 nan 8.150 nan 0.000 0.455 127 K N -1.168 119.269 120.400 0.061 0.000 2.360 127 K HA -0.042 4.278 4.320 -0.000 0.000 0.201 127 K C 1.659 178.328 176.600 0.115 0.000 1.046 127 K CA 1.060 57.390 56.287 0.072 0.000 0.945 127 K CB -0.219 32.366 32.500 0.142 0.000 0.750 127 K HN 0.420 nan 8.250 nan 0.000 0.464 128 L N 0.692 122.058 121.223 0.238 0.000 2.341 128 L HA -0.005 4.335 4.340 -0.000 0.000 0.214 128 L C 1.908 178.814 176.870 0.060 0.000 1.115 128 L CA 1.177 56.180 54.840 0.273 0.000 0.820 128 L CB 0.033 42.166 42.059 0.124 0.000 0.944 128 L HN -0.022 nan 8.230 nan 0.000 0.452 129 R N -1.521 118.979 120.500 0.000 0.000 2.066 129 R HA 0.016 4.356 4.340 -0.000 0.000 0.224 129 R C 2.060 178.353 176.300 -0.012 0.000 1.122 129 R CA 1.329 57.409 56.100 -0.033 0.000 0.974 129 R CB -0.443 29.820 30.300 -0.063 0.000 0.871 129 R HN 0.221 nan 8.270 nan 0.000 0.435 130 V N 0.555 120.460 119.914 -0.015 0.000 2.490 130 V HA -0.196 3.923 4.120 -0.000 0.000 0.250 130 V C 2.243 178.326 176.094 -0.019 0.000 1.061 130 V CA 1.908 64.197 62.300 -0.017 0.000 1.064 130 V CB -0.293 31.512 31.823 -0.030 0.000 0.670 130 V HN 0.320 nan 8.190 nan 0.000 0.461 131 S N -0.719 114.959 115.700 -0.036 0.000 2.522 131 S HA 0.046 4.516 4.470 -0.000 0.000 0.227 131 S C 1.907 176.528 174.600 0.034 0.000 0.986 131 S CA 0.995 59.171 58.200 -0.040 0.000 0.929 131 S CB -0.046 63.074 63.200 -0.134 0.000 0.769 131 S HN 0.594 nan 8.310 nan 0.000 0.529 132 A N 0.964 123.810 122.820 0.043 0.000 1.887 132 A HA 0.082 4.402 4.320 -0.000 0.000 0.212 132 A C 1.769 179.416 177.584 0.105 0.000 1.198 132 A CA 1.285 53.368 52.037 0.077 0.000 0.628 132 A CB -1.089 17.942 19.000 0.052 0.000 0.847 132 A HN 0.547 nan 8.150 nan 0.000 0.449 133 D N -0.415 120.028 120.400 0.073 0.000 2.191 133 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 133 D C 2.089 178.436 176.300 0.079 0.000 1.003 133 D CA 1.803 55.846 54.000 0.072 0.000 0.867 133 D CB 0.028 40.853 40.800 0.042 0.000 0.926 133 D HN 0.379 nan 8.370 nan 0.000 0.450 134 S N -1.526 114.219 115.700 0.074 0.000 2.336 134 S HA -0.160 4.310 4.470 -0.000 0.000 0.214 134 S C 1.819 176.482 174.600 0.106 0.000 1.032 134 S CA 0.853 59.091 58.200 0.064 0.000 1.001 134 S CB -0.860 62.361 63.200 0.035 0.000 0.953 134 S HN 0.362 nan 8.310 nan 0.000 0.430 135 F N 2.176 122.128 119.950 0.002 0.000 2.141 135 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 135 F C 2.048 177.861 175.800 0.021 0.000 1.079 135 F CA 1.538 59.544 58.000 0.010 0.000 1.264 135 F CB -0.620 38.388 39.000 0.012 0.000 1.011 135 F HN 0.088 nan 8.300 nan 0.000 0.487 136 V N 0.048 120.153 119.914 0.319 0.000 2.255 136 V HA -0.257 3.863 4.120 -0.000 0.000 0.243 136 V C 2.465 178.634 176.094 0.124 0.000 1.038 136 V CA 2.184 64.618 62.300 0.224 0.000 1.008 136 V CB -0.597 31.323 31.823 0.161 0.000 0.645 136 V HN 0.196 nan 8.190 nan 0.000 0.449 137 R N 0.609 121.160 120.500 0.085 0.000 2.096 137 R HA -0.221 4.119 4.340 -0.000 0.000 0.229 137 R C 2.424 178.731 176.300 0.011 0.000 1.134 137 R CA 2.050 58.177 56.100 0.044 0.000 0.917 137 R CB -0.633 29.687 30.300 0.034 0.000 0.832 137 R HN 0.760 nan 8.270 nan 0.000 0.430 138 Q N 1.598 121.387 119.800 -0.017 0.000 2.508 138 Q HA -0.108 4.232 4.340 -0.000 0.000 0.214 138 Q C -0.308 175.634 176.000 -0.097 0.000 0.979 138 Q CA 0.474 56.240 55.803 -0.061 0.000 0.911 138 Q CB -0.164 28.520 28.738 -0.090 0.000 0.969 138 Q HN 0.258 nan 8.270 nan 0.000 0.504 147 N N -1.786 116.931 118.700 0.029 0.000 3.016 147 N HA -0.130 4.610 4.740 -0.000 0.000 0.223 147 N C -0.904 174.563 175.510 -0.072 0.000 0.922 147 N CA 0.113 53.168 53.050 0.008 0.000 0.998 147 N CB -0.387 38.145 38.487 0.074 0.000 1.064 147 N HN 0.345 nan 8.380 nan 0.000 0.566 148 L N 1.553 122.710 121.223 -0.110 0.000 2.375 148 L HA 0.451 4.791 4.340 -0.000 0.000 0.268 148 L C 1.288 178.071 176.870 -0.145 0.000 1.058 148 L CA 0.185 54.898 54.840 -0.211 0.000 0.803 148 L CB 0.890 42.794 42.059 -0.259 0.000 1.212 148 L HN 0.141 nan 8.230 nan 0.000 0.451 149 T N -0.693 113.777 114.554 -0.140 0.000 2.882 149 T HA 0.550 4.900 4.350 -0.000 0.000 0.287 149 T C 0.690 175.333 174.700 -0.095 0.000 0.992 149 T CA -0.789 61.230 62.100 -0.135 0.000 1.076 149 T CB 0.937 69.731 68.868 -0.124 0.000 0.961 149 T HN 0.316 nan 8.240 nan 0.000 0.490 153 I N -0.586 119.941 120.570 -0.072 0.000 3.550 153 I HA 0.179 4.349 4.170 -0.000 0.000 0.295 153 I C 0.864 176.974 176.117 -0.013 0.000 1.291 153 I CA 0.973 62.241 61.300 -0.054 0.000 1.298 153 I CB -0.186 37.783 38.000 -0.052 0.000 1.026 153 I HN 0.089 nan 8.210 nan 0.000 0.491 154 N N 0.786 119.498 118.700 0.019 0.000 2.445 154 N HA -0.025 4.715 4.740 -0.000 0.000 0.204 154 N C 1.492 177.036 175.510 0.057 0.000 1.098 154 N CA 0.977 54.049 53.050 0.038 0.000 0.859 154 N CB 0.402 38.918 38.487 0.049 0.000 1.249 154 N HN 0.439 nan 8.380 nan 0.000 0.462 155 T N -1.970 112.636 114.554 0.087 0.000 3.113 155 T HA 0.138 4.488 4.350 -0.000 0.000 0.263 155 T C 1.469 176.204 174.700 0.059 0.000 1.143 155 T CA 0.776 62.943 62.100 0.111 0.000 1.090 155 T CB 0.155 69.167 68.868 0.240 0.000 0.922 155 T HN -0.104 nan 8.240 nan 0.000 0.521 156 S N -0.576 115.136 115.700 0.020 0.000 2.653 156 S HA 0.382 4.852 4.470 -0.000 0.000 0.259 156 S C 2.109 176.732 174.600 0.038 0.000 1.076 156 S CA -0.080 58.113 58.200 -0.012 0.000 1.051 156 S CB 0.016 63.165 63.200 -0.085 0.000 0.994 156 S HN 0.600 nan 8.310 nan 0.000 0.552 157 G N 3.344 112.158 108.800 0.024 0.000 2.777 157 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.217 157 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.217 157 G C 1.636 176.564 174.900 0.047 0.000 1.295 157 G CA 2.635 47.748 45.100 0.020 0.000 0.800 157 G HN 0.572 nan 8.290 nan 0.000 0.637 158 T N -0.303 114.279 114.554 0.047 0.000 2.668 158 T HA -0.379 3.971 4.350 -0.000 0.000 0.265 158 T C 2.053 176.790 174.700 0.061 0.000 1.041 158 T CA 2.087 64.211 62.100 0.040 0.000 1.160 158 T CB -0.634 68.261 68.868 0.044 0.000 0.857 158 T HN 0.288 nan 8.240 nan 0.000 0.455 159 F N 2.681 122.603 119.950 -0.046 0.000 2.031 159 F HA 0.058 4.585 4.527 -0.000 0.000 0.295 159 F C 2.212 177.965 175.800 -0.079 0.000 1.133 159 F CA 1.116 59.083 58.000 -0.054 0.000 1.188 159 F CB -0.674 38.307 39.000 -0.032 0.000 0.974 159 F HN 0.074 nan 8.300 nan 0.000 0.473 160 L N -0.162 121.319 121.223 0.430 0.000 2.129 160 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 160 L C 2.272 179.128 176.870 -0.023 0.000 1.087 160 L CA 1.798 56.764 54.840 0.208 0.000 0.757 160 L CB -1.602 40.520 42.059 0.105 0.000 0.896 160 L HN 0.268 nan 8.230 nan 0.000 0.434 161 T N -0.830 113.699 114.554 -0.041 0.000 2.652 161 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 161 T C 1.925 176.530 174.700 -0.158 0.000 1.039 161 T CA 1.424 63.469 62.100 -0.092 0.000 1.153 161 T CB -0.204 68.625 68.868 -0.065 0.000 0.863 161 T HN 0.410 nan 8.240 nan 0.000 0.428 162 Q N 0.672 120.331 119.800 -0.235 0.000 1.993 162 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 162 Q C 2.864 178.527 176.000 -0.563 0.000 0.984 162 Q CA 1.472 57.026 55.803 -0.416 0.000 0.837 162 Q CB -0.494 27.949 28.738 -0.491 0.000 0.902 162 Q HN 0.550 nan 8.270 nan 0.000 0.423 163 A N 1.423 123.939 122.820 -0.506 0.000 1.915 163 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 163 A C 2.061 179.558 177.584 -0.145 0.000 1.198 163 A CA 1.583 53.415 52.037 -0.341 0.000 0.647 163 A CB -0.824 18.046 19.000 -0.215 0.000 0.825 163 A HN 0.300 nan 8.150 nan 0.000 0.456 164 L N -0.171 120.990 121.223 -0.104 0.000 2.201 164 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 164 L C 1.714 178.598 176.870 0.023 0.000 1.105 164 L CA 1.467 56.299 54.840 -0.014 0.000 0.775 164 L CB -1.516 40.509 42.059 -0.056 0.000 0.913 164 L HN 0.443 nan 8.230 nan 0.000 0.440 165 N N -1.045 117.631 118.700 -0.039 0.000 2.494 165 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 165 N C 0.732 176.380 175.510 0.230 0.000 1.076 165 N CA 0.392 53.476 53.050 0.057 0.000 0.908 165 N CB 0.072 38.561 38.487 0.004 0.000 0.967 165 N HN 0.545 nan 8.380 nan 0.000 0.449 169 K N 0.777 121.263 120.400 0.143 0.000 2.166 169 K HA 0.283 4.603 4.320 -0.000 0.000 0.201 169 K C 1.423 178.004 176.600 -0.033 0.000 1.052 169 K CA 1.395 57.702 56.287 0.034 0.000 0.969 169 K CB 0.063 32.629 32.500 0.111 0.000 0.761 169 K HN 0.464 nan 8.250 nan 0.000 0.459 170 L N -0.162 121.062 121.223 0.002 0.000 2.354 170 L HA 0.141 4.481 4.340 -0.000 0.000 0.212 170 L C 2.194 179.048 176.870 -0.027 0.000 1.091 170 L CA 0.274 55.104 54.840 -0.017 0.000 0.828 170 L CB 0.005 42.066 42.059 0.004 0.000 0.973 170 L HN 0.102 nan 8.230 nan 0.000 0.461 171 R N -0.097 120.390 120.500 -0.021 0.000 2.339 171 R HA -0.092 4.248 4.340 -0.000 0.000 0.199 171 R C 1.527 177.777 176.300 -0.083 0.000 1.018 171 R CA 1.501 57.584 56.100 -0.028 0.000 1.036 171 R CB 0.082 30.389 30.300 0.012 0.000 0.899 171 R HN 0.440 nan 8.270 nan 0.000 0.473 172 T N -3.831 110.646 114.554 -0.129 0.000 3.177 172 T HA 0.074 4.424 4.350 -0.000 0.000 0.262 172 T C 0.158 174.792 174.700 -0.110 0.000 0.959 172 T CA 0.102 62.106 62.100 -0.160 0.000 0.996 172 T CB -0.403 68.283 68.868 -0.304 0.000 1.185 172 T HN 0.442 nan 8.240 nan 0.000 0.486 173 N N 0.000 118.641 118.700 -0.099 0.000 1.763 173 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 173 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 173 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 173 N HN 0.000 nan 8.380 nan 0.000 0.667