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 3ir3_1_A DATA FIRST_RESID 34 DATA SEQUENCE MHIKVGDRAE LRRAFTQTDV ATFSELTGDV NPLHLNEDFX XXXXXXXTIV DATA SEQUENCE HGVLINGLIS ALLGTKMPGP GCVFLSQEIS FPAPLYIGEV VLASAEVKKL DATA SEQUENCE KRFIAIIAVS CSVIESKKTV MEGWVKVMVP EASK 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.298 176.300 -0.004 0.000 1.140 34 M CA 0.000 55.305 55.300 0.008 0.000 0.988 34 M CB 0.000 32.609 32.600 0.015 0.000 1.302 35 H N -0.933 118.135 119.070 -0.004 0.000 2.380 35 H HA 0.765 5.321 4.556 -0.000 0.000 0.231 35 H C -1.246 174.075 175.328 -0.010 0.000 1.415 35 H CA -0.904 55.138 56.048 -0.010 0.000 1.433 35 H CB -0.166 29.591 29.762 -0.008 0.000 1.544 35 H HN 0.818 nan 8.280 nan 0.000 0.503 36 I N 2.305 122.866 120.570 -0.014 0.000 2.498 36 I HA 0.577 4.746 4.170 -0.000 0.000 0.301 36 I C -0.489 175.616 176.117 -0.019 0.000 0.984 36 I CA -0.791 60.501 61.300 -0.013 0.000 1.204 36 I CB 1.317 39.311 38.000 -0.010 0.000 1.362 36 I HN 0.766 nan 8.210 nan 0.000 0.471 37 K N 5.048 125.438 120.400 -0.017 0.000 2.533 37 K HA 0.448 4.767 4.320 -0.000 0.000 0.272 37 K C -1.539 175.049 176.600 -0.020 0.000 0.985 37 K CA -0.930 55.344 56.287 -0.021 0.000 0.876 37 K CB 1.625 34.113 32.500 -0.020 0.000 1.452 37 K HN 0.290 nan 8.250 nan 0.000 0.439 38 V N 1.519 121.419 119.914 -0.024 0.000 2.617 38 V HA 0.172 4.291 4.120 -0.000 0.000 0.304 38 V C 1.422 177.505 176.094 -0.018 0.000 1.040 38 V CA 1.980 64.266 62.300 -0.024 0.000 1.149 38 V CB 0.011 31.817 31.823 -0.028 0.000 0.914 38 V HN 1.144 nan 8.190 nan 0.000 0.487 39 G N 3.751 112.541 108.800 -0.016 0.000 2.213 39 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.236 39 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.236 39 G C -0.042 174.854 174.900 -0.007 0.000 0.991 39 G CA 0.003 45.096 45.100 -0.011 0.000 0.629 39 G HN 0.680 nan 8.290 nan 0.000 0.517 40 D N 1.103 121.499 120.400 -0.007 0.000 2.443 40 D HA 0.519 5.158 4.640 -0.000 0.000 0.239 40 D C 1.019 177.320 176.300 0.001 0.000 1.136 40 D CA 0.556 54.555 54.000 -0.003 0.000 0.879 40 D CB 0.489 41.287 40.800 -0.002 0.000 1.195 40 D HN 0.513 nan 8.370 nan 0.000 0.443 41 R N 0.432 120.934 120.500 0.004 0.000 2.771 41 R HA 0.858 5.198 4.340 -0.000 0.000 0.274 41 R C -0.998 175.308 176.300 0.010 0.000 0.987 41 R CA -1.026 55.078 56.100 0.007 0.000 0.908 41 R CB 2.317 32.620 30.300 0.006 0.000 1.213 41 R HN 0.458 nan 8.270 nan 0.000 0.468 42 A N 1.131 123.959 122.820 0.013 0.000 2.602 42 A HA 0.635 4.955 4.320 -0.000 0.000 0.290 42 A C -1.626 175.968 177.584 0.017 0.000 1.114 42 A CA -0.818 51.228 52.037 0.015 0.000 0.683 42 A CB 1.961 20.972 19.000 0.019 0.000 1.281 42 A HN 0.822 nan 8.150 nan 0.000 0.416 43 E N -0.721 119.488 120.200 0.015 0.000 2.445 43 E HA 0.728 5.078 4.350 -0.000 0.000 0.279 43 E C -1.490 175.116 176.600 0.010 0.000 1.018 43 E CA -0.936 55.472 56.400 0.013 0.000 0.816 43 E CB 1.633 31.338 29.700 0.009 0.000 1.356 43 E HN 1.387 nan 8.360 nan 0.000 0.462 44 L N -2.428 118.799 121.223 0.006 0.000 2.568 44 L HA 0.712 5.052 4.340 -0.000 0.000 0.257 44 L C -1.276 175.583 176.870 -0.018 0.000 1.024 44 L CA -0.938 53.898 54.840 -0.005 0.000 0.854 44 L CB 1.990 44.046 42.059 -0.004 0.000 1.460 44 L HN 0.608 nan 8.230 nan 0.000 0.409 45 R N 0.712 121.192 120.500 -0.033 0.000 2.670 45 R HA 0.910 5.250 4.340 -0.000 0.000 0.289 45 R C -1.152 175.095 176.300 -0.089 0.000 0.965 45 R CA -0.916 55.154 56.100 -0.050 0.000 0.899 45 R CB 2.246 32.523 30.300 -0.037 0.000 1.173 45 R HN 0.740 nan 8.270 nan 0.000 0.456 46 R N 1.161 121.581 120.500 -0.134 0.000 2.579 46 R HA 0.546 4.885 4.340 -0.000 0.000 0.260 46 R C -2.152 173.976 176.300 -0.286 0.000 1.103 46 R CA -0.328 55.631 56.100 -0.235 0.000 0.942 46 R CB 1.831 31.928 30.300 -0.337 0.000 1.251 46 R HN 0.771 nan 8.270 nan 0.000 0.450 47 A N 3.957 126.616 122.820 -0.268 0.000 2.342 47 A HA 0.751 5.071 4.320 -0.000 0.000 0.323 47 A C -1.307 176.118 177.584 -0.265 0.000 1.125 47 A CA -0.506 51.404 52.037 -0.212 0.000 0.785 47 A CB 0.500 19.456 19.000 -0.075 0.000 1.221 47 A HN 0.468 nan 8.150 nan 0.000 0.463 48 F N 1.300 121.253 119.950 0.004 0.000 2.385 48 F HA 0.506 5.033 4.527 -0.001 0.000 0.336 48 F C 1.435 177.241 175.800 0.010 0.000 1.100 48 F CA 0.208 58.209 58.000 0.002 0.000 1.116 48 F CB 1.862 40.855 39.000 -0.013 0.000 1.166 48 F HN 0.664 nan 8.300 nan 0.000 0.511 49 T N -1.115 113.566 114.554 0.212 0.000 2.937 49 T HA 0.255 4.604 4.350 -0.000 0.000 0.283 49 T C 0.746 175.510 174.700 0.107 0.000 1.012 49 T CA -0.662 61.511 62.100 0.122 0.000 0.997 49 T CB 1.483 70.401 68.868 0.084 0.000 1.136 49 T HN 0.501 nan 8.240 nan 0.000 0.551 50 Q N 0.375 120.213 119.800 0.063 0.000 2.135 50 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 50 Q C 2.124 178.172 176.000 0.080 0.000 0.981 50 Q CA 2.372 58.197 55.803 0.036 0.000 0.856 50 Q CB -1.260 27.474 28.738 -0.006 0.000 0.902 50 Q HN 0.878 nan 8.270 nan 0.000 0.425 51 T N 0.858 115.463 114.554 0.086 0.000 2.821 51 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 51 T C 0.992 175.759 174.700 0.112 0.000 1.046 51 T CA 1.254 63.413 62.100 0.097 0.000 1.139 51 T CB -0.316 68.597 68.868 0.075 0.000 0.871 51 T HN 0.371 nan 8.240 nan 0.000 0.454 52 D N 0.954 121.430 120.400 0.127 0.000 2.117 52 D HA -0.054 4.586 4.640 -0.000 0.000 0.197 52 D C 2.278 178.649 176.300 0.118 0.000 0.987 52 D CA 0.684 54.771 54.000 0.146 0.000 0.829 52 D CB -0.501 40.449 40.800 0.249 0.000 0.961 52 D HN 0.210 nan 8.370 nan 0.000 0.460 53 V N 1.536 121.519 119.914 0.115 0.000 2.343 53 V HA -0.225 3.894 4.120 -0.000 0.000 0.247 53 V C 2.556 178.813 176.094 0.273 0.000 1.051 53 V CA 1.719 64.111 62.300 0.153 0.000 1.036 53 V CB -0.773 31.125 31.823 0.126 0.000 0.654 53 V HN 0.175 nan 8.190 nan 0.000 0.451 54 A N -0.163 122.832 122.820 0.292 0.000 1.902 54 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 54 A C 2.406 179.995 177.584 0.008 0.000 1.181 54 A CA 2.540 54.711 52.037 0.222 0.000 0.623 54 A CB -1.009 18.146 19.000 0.258 0.000 0.818 54 A HN 0.501 nan 8.150 nan 0.000 0.443 55 T N -0.838 113.743 114.554 0.045 0.000 2.746 55 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 55 T C 1.605 176.312 174.700 0.011 0.000 1.039 55 T CA 1.563 63.664 62.100 0.002 0.000 1.142 55 T CB -0.391 68.506 68.868 0.048 0.000 0.866 55 T HN 0.464 nan 8.240 nan 0.000 0.444 56 F N 1.698 121.605 119.950 -0.071 0.000 2.134 56 F HA -0.089 4.437 4.527 -0.001 0.000 0.299 56 F C 2.716 178.452 175.800 -0.106 0.000 1.097 56 F CA 1.370 59.317 58.000 -0.089 0.000 1.264 56 F CB -0.654 38.286 39.000 -0.099 0.000 1.001 56 F HN 0.093 nan 8.300 nan 0.000 0.479 57 S N -0.283 115.361 115.700 -0.093 0.000 2.382 57 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 57 S C 1.981 176.415 174.600 -0.275 0.000 1.027 57 S CA 1.656 59.755 58.200 -0.168 0.000 0.991 57 S CB -0.444 62.745 63.200 -0.018 0.000 0.823 57 S HN 0.594 nan 8.310 nan 0.000 0.469 58 E N 0.110 120.040 120.200 -0.450 0.000 2.077 58 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 58 E C 1.982 178.439 176.600 -0.238 0.000 0.989 58 E CA 1.255 57.380 56.400 -0.459 0.000 0.800 58 E CB -0.211 29.234 29.700 -0.425 0.000 0.746 58 E HN 0.373 nan 8.360 nan 0.000 0.452 59 L N 0.470 121.551 121.223 -0.236 0.000 2.156 59 L HA -0.090 4.249 4.340 -0.000 0.000 0.208 59 L C 2.263 178.985 176.870 -0.246 0.000 1.095 59 L CA 1.954 56.671 54.840 -0.204 0.000 0.770 59 L CB -0.227 41.727 42.059 -0.176 0.000 0.914 59 L HN 0.201 nan 8.230 nan 0.000 0.439 60 T N -4.407 109.933 114.554 -0.356 0.000 2.990 60 T HA 0.303 4.653 4.350 -0.000 0.000 0.250 60 T C 1.113 175.673 174.700 -0.233 0.000 1.041 60 T CA 0.166 62.053 62.100 -0.355 0.000 1.010 60 T CB -0.632 67.867 68.868 -0.615 0.000 1.003 60 T HN 0.267 nan 8.240 nan 0.000 0.499 61 G N 0.944 109.638 108.800 -0.176 0.000 2.554 61 G HA2 0.381 4.340 3.960 -0.000 0.000 0.238 61 G HA3 0.381 4.340 3.960 -0.000 0.000 0.238 61 G C -0.240 174.612 174.900 -0.080 0.000 1.259 61 G CA -0.054 44.986 45.100 -0.101 0.000 0.843 61 G HN 0.356 nan 8.290 nan 0.000 0.582 62 D N -0.857 119.499 120.400 -0.074 0.000 3.519 62 D HA 0.249 4.888 4.640 -0.000 0.000 0.203 62 D C 0.393 176.657 176.300 -0.060 0.000 1.117 62 D CA -0.254 53.708 54.000 -0.062 0.000 1.295 62 D CB 0.382 41.146 40.800 -0.059 0.000 0.943 62 D HN 0.247 nan 8.370 nan 0.000 0.220 63 V N 1.898 121.778 119.914 -0.057 0.000 2.546 63 V HA 0.259 4.379 4.120 -0.000 0.000 0.284 63 V C -0.359 175.693 176.094 -0.071 0.000 1.050 63 V CA -0.569 61.696 62.300 -0.058 0.000 0.981 63 V CB 0.936 32.732 31.823 -0.045 0.000 0.990 63 V HN 0.542 nan 8.190 nan 0.000 0.474 64 N N 2.243 120.891 118.700 -0.085 0.000 2.688 64 N HA -0.120 4.619 4.740 -0.000 0.000 0.258 64 N C -1.980 173.450 175.510 -0.134 0.000 1.016 64 N CA 0.419 53.406 53.050 -0.105 0.000 0.747 64 N CB -1.097 37.345 38.487 -0.074 0.000 0.895 64 N HN 0.618 nan 8.380 nan 0.000 0.543 65 P HA 0.144 nan 4.420 nan 0.000 0.272 65 P C 1.646 178.764 177.300 -0.303 0.000 1.230 65 P CA -0.207 62.767 63.100 -0.209 0.000 0.788 65 P CB 0.498 32.080 31.700 -0.198 0.000 0.949 66 L N 2.000 123.098 121.223 -0.208 0.000 2.042 66 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 66 L C 2.747 179.286 176.870 -0.551 0.000 1.076 66 L CA 2.478 57.189 54.840 -0.215 0.000 0.749 66 L CB -2.754 39.281 42.059 -0.040 0.000 0.893 66 L HN 0.786 nan 8.230 nan 0.000 0.432 67 H N -0.994 117.605 119.070 -0.785 0.000 2.543 67 H HA -0.036 4.519 4.556 -0.001 0.000 0.286 67 H C 1.684 176.712 175.328 -0.499 0.000 1.037 67 H CA 1.293 56.663 56.048 -1.129 0.000 1.250 67 H CB -0.234 29.087 29.762 -0.735 0.000 1.373 67 H HN 0.590 nan 8.280 nan 0.000 0.580 68 L N 0.547 121.364 121.223 -0.677 0.000 2.567 68 L HA 0.080 4.419 4.340 -0.000 0.000 0.225 68 L C 0.325 177.089 176.870 -0.178 0.000 1.119 68 L CA -0.254 54.365 54.840 -0.368 0.000 0.871 68 L CB -0.160 41.665 42.059 -0.390 0.000 1.036 68 L HN 0.057 nan 8.230 nan 0.000 0.459 69 N N 0.876 119.491 118.700 -0.142 0.000 2.415 69 N HA 0.022 4.762 4.740 -0.000 0.000 0.248 69 N C 1.324 176.859 175.510 0.042 0.000 1.271 69 N CA 0.717 53.751 53.050 -0.027 0.000 0.913 69 N CB 0.799 39.298 38.487 0.019 0.000 1.129 69 N HN 0.128 nan 8.380 nan 0.000 0.444 70 E N 0.372 120.594 120.200 0.038 0.000 2.106 70 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 70 E C 1.550 178.197 176.600 0.078 0.000 0.984 70 E CA 1.942 58.372 56.400 0.050 0.000 0.806 70 E CB -1.363 28.355 29.700 0.029 0.000 0.750 70 E HN 0.776 nan 8.360 nan 0.000 0.458 71 D N -0.744 119.709 120.400 0.089 0.000 2.194 71 D HA 0.216 4.856 4.640 -0.000 0.000 0.204 71 D C 1.107 177.483 176.300 0.126 0.000 0.964 71 D CA 0.404 54.456 54.000 0.088 0.000 0.846 71 D CB -0.471 40.372 40.800 0.071 0.000 0.962 71 D HN 0.435 nan 8.370 nan 0.000 0.490 82 I N 2.356 122.939 120.570 0.023 0.000 2.342 82 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 82 I C 0.247 176.296 176.117 -0.114 0.000 1.010 82 I CA -0.882 60.337 61.300 -0.135 0.000 1.308 82 I CB 1.322 39.201 38.000 -0.201 0.000 1.400 82 I HN 0.364 nan 8.210 nan 0.000 0.488 83 V N 6.399 126.221 119.914 -0.153 0.000 2.508 83 V HA 0.033 4.152 4.120 -0.000 0.000 0.281 83 V C 0.652 176.609 176.094 -0.229 0.000 1.041 83 V CA -0.400 61.791 62.300 -0.181 0.000 1.016 83 V CB 0.430 32.138 31.823 -0.192 0.000 0.984 83 V HN 0.586 nan 8.190 nan 0.000 0.478 84 H N 3.549 122.436 119.070 -0.304 0.000 2.897 84 H HA 0.033 4.589 4.556 -0.000 0.000 0.347 84 H C 1.410 176.498 175.328 -0.401 0.000 1.068 84 H CA 0.926 56.788 56.048 -0.310 0.000 1.426 84 H CB 1.563 31.202 29.762 -0.206 0.000 1.410 84 H HN 0.774 nan 8.280 nan 0.000 0.597 85 G N 3.617 112.068 108.800 -0.582 0.000 2.450 85 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.220 85 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.220 85 G C 1.623 176.442 174.900 -0.135 0.000 1.130 85 G CA 0.844 45.596 45.100 -0.579 0.000 0.760 85 G HN 0.509 nan 8.290 nan 0.000 0.557 86 V N 0.409 120.379 119.914 0.093 0.000 2.667 86 V HA -0.049 4.071 4.120 -0.000 0.000 0.252 86 V C 2.559 178.563 176.094 -0.150 0.000 1.065 86 V CA 1.212 63.560 62.300 0.080 0.000 1.083 86 V CB -0.120 31.805 31.823 0.170 0.000 0.692 86 V HN 0.345 nan 8.190 nan 0.000 0.468 87 L N 0.195 121.092 121.223 -0.543 0.000 2.109 87 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 87 L C 2.132 178.798 176.870 -0.341 0.000 1.086 87 L CA 1.773 56.163 54.840 -0.751 0.000 0.760 87 L CB -0.489 40.819 42.059 -1.251 0.000 0.910 87 L HN 0.229 nan 8.230 nan 0.000 0.437 88 I N -0.312 120.136 120.570 -0.203 0.000 2.226 88 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 88 I C 2.340 178.528 176.117 0.119 0.000 1.100 88 I CA 1.754 63.086 61.300 0.054 0.000 1.374 88 I CB -0.666 37.395 38.000 0.102 0.000 1.057 88 I HN 0.475 nan 8.210 nan 0.000 0.413 89 N N 1.051 119.824 118.700 0.121 0.000 2.192 89 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 89 N C 1.991 177.569 175.510 0.114 0.000 1.013 89 N CA 1.187 54.324 53.050 0.145 0.000 0.863 89 N CB -0.108 38.482 38.487 0.172 0.000 0.990 89 N HN 0.408 nan 8.380 nan 0.000 0.430 90 G N 0.869 109.712 108.800 0.072 0.000 2.422 90 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 90 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 90 G C 1.421 176.383 174.900 0.104 0.000 1.140 90 G CA 0.187 45.326 45.100 0.066 0.000 0.775 90 G HN 0.205 nan 8.290 nan 0.000 0.545 91 L N 0.734 122.048 121.223 0.151 0.000 2.083 91 L HA 0.025 4.364 4.340 -0.000 0.000 0.209 91 L C 2.614 179.551 176.870 0.111 0.000 1.083 91 L CA 1.079 56.002 54.840 0.140 0.000 0.752 91 L CB -0.239 41.919 42.059 0.165 0.000 0.899 91 L HN 0.102 nan 8.230 nan 0.000 0.433 92 I N -0.959 119.689 120.570 0.129 0.000 2.315 92 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 92 I C 2.603 178.843 176.117 0.205 0.000 1.117 92 I CA 1.553 62.943 61.300 0.150 0.000 1.404 92 I CB -1.253 36.841 38.000 0.157 0.000 1.071 92 I HN 0.424 nan 8.210 nan 0.000 0.419 93 S N 1.479 117.290 115.700 0.185 0.000 2.382 93 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 93 S C 2.234 176.889 174.600 0.090 0.000 1.027 93 S CA 1.000 59.273 58.200 0.122 0.000 0.991 93 S CB -0.542 62.556 63.200 -0.169 0.000 0.823 93 S HN 0.382 nan 8.310 nan 0.000 0.469 94 A N 1.754 124.618 122.820 0.074 0.000 1.898 94 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 94 A C 2.203 179.829 177.584 0.070 0.000 1.181 94 A CA 1.359 53.432 52.037 0.060 0.000 0.620 94 A CB -0.822 18.209 19.000 0.051 0.000 0.819 94 A HN 0.503 nan 8.150 nan 0.000 0.442 95 L N -0.714 120.557 121.223 0.081 0.000 2.017 95 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 95 L C 2.104 179.024 176.870 0.085 0.000 1.073 95 L CA 1.749 56.632 54.840 0.072 0.000 0.745 95 L CB -0.603 41.497 42.059 0.068 0.000 0.894 95 L HN 0.257 nan 8.230 nan 0.000 0.432 96 L N -0.158 121.140 121.223 0.125 0.000 2.141 96 L HA -0.002 4.338 4.340 -0.000 0.000 0.209 96 L C 2.469 179.418 176.870 0.132 0.000 1.094 96 L CA 1.794 56.717 54.840 0.139 0.000 0.763 96 L CB -1.563 40.624 42.059 0.213 0.000 0.908 96 L HN 0.388 nan 8.230 nan 0.000 0.437 97 G N -2.179 106.697 108.800 0.126 0.000 2.511 97 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.217 97 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.217 97 G C 1.542 176.481 174.900 0.064 0.000 1.133 97 G CA 1.101 46.258 45.100 0.094 0.000 0.792 97 G HN 0.460 nan 8.290 nan 0.000 0.539 98 T N -2.236 112.352 114.554 0.056 0.000 3.071 98 T HA 0.246 4.596 4.350 -0.000 0.000 0.239 98 T C 2.091 176.813 174.700 0.037 0.000 0.997 98 T CA 0.511 62.635 62.100 0.041 0.000 1.134 98 T CB 0.145 69.033 68.868 0.034 0.000 0.928 98 T HN 0.180 nan 8.240 nan 0.000 0.453 99 K N -0.250 120.174 120.400 0.039 0.000 2.172 99 K HA 0.399 4.718 4.320 -0.000 0.000 0.203 99 K C 0.335 176.954 176.600 0.033 0.000 1.040 99 K CA 0.286 56.593 56.287 0.032 0.000 0.974 99 K CB 0.410 32.927 32.500 0.028 0.000 0.857 99 K HN 0.234 nan 8.250 nan 0.000 0.464 100 M N 0.904 120.528 119.600 0.040 0.000 2.234 100 M HA 0.204 4.684 4.480 -0.000 0.000 0.267 100 M C -2.700 173.627 176.300 0.045 0.000 1.022 100 M CA -1.885 53.436 55.300 0.036 0.000 0.993 100 M CB 1.631 34.247 32.600 0.026 0.000 1.836 100 M HN -0.151 nan 8.290 nan 0.000 0.479 101 P HA 0.171 nan 4.420 nan 0.000 0.223 101 P C 0.561 177.887 177.300 0.045 0.000 1.151 101 P CA 1.293 64.417 63.100 0.039 0.000 0.787 101 P CB 0.319 32.044 31.700 0.041 0.000 0.788 102 G N -1.142 107.692 108.800 0.057 0.000 2.610 102 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.304 102 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.304 102 G C -2.903 172.032 174.900 0.059 0.000 1.309 102 G CA -1.021 44.111 45.100 0.053 0.000 0.906 102 G HN -0.124 nan 8.290 nan 0.000 0.521 103 P HA 0.350 nan 4.420 nan 0.000 0.262 103 P C 1.072 178.403 177.300 0.052 0.000 1.182 103 P CA 2.351 65.480 63.100 0.048 0.000 0.761 103 P CB 0.549 32.271 31.700 0.037 0.000 0.795 104 G N 1.525 110.360 108.800 0.058 0.000 2.278 104 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.210 104 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.210 104 G C 0.336 175.283 174.900 0.079 0.000 1.000 104 G CA -0.123 45.014 45.100 0.063 0.000 0.635 104 G HN 0.845 nan 8.290 nan 0.000 0.495 105 C N 0.763 120.119 119.300 0.092 0.000 2.604 105 C HA 0.817 5.277 4.460 -0.000 0.000 0.396 105 C C 0.612 175.692 174.990 0.151 0.000 1.282 105 C CA -0.766 58.321 59.018 0.116 0.000 2.292 105 C CB 1.025 28.834 27.740 0.116 0.000 2.633 105 C HN 0.801 nan 8.230 nan 0.000 0.620 106 V N 3.423 123.436 119.914 0.165 0.000 2.577 106 V HA 0.355 4.475 4.120 -0.000 0.000 0.303 106 V C -0.407 175.852 176.094 0.274 0.000 1.042 106 V CA -0.249 62.171 62.300 0.199 0.000 0.872 106 V CB 1.205 33.102 31.823 0.123 0.000 0.998 106 V HN 0.793 nan 8.190 nan 0.000 0.423 107 F N 4.732 124.710 119.950 0.047 0.000 2.578 107 F HA 0.216 4.743 4.527 0.000 0.000 0.381 107 F C 1.114 176.946 175.800 0.054 0.000 1.069 107 F CA 0.119 58.151 58.000 0.054 0.000 1.231 107 F CB 0.391 39.419 39.000 0.046 0.000 1.086 107 F HN 0.367 nan 8.300 nan 0.000 0.564 108 L N 1.577 122.890 121.223 0.150 0.000 2.467 108 L HA 0.191 4.531 4.340 -0.000 0.000 0.213 108 L C 0.449 177.387 176.870 0.114 0.000 1.053 108 L CA 0.366 55.277 54.840 0.118 0.000 0.847 108 L CB 0.090 42.201 42.059 0.087 0.000 1.075 108 L HN 0.668 nan 8.230 nan 0.000 0.479 109 S N -0.659 115.104 115.700 0.104 0.000 2.615 109 S HA 0.553 5.023 4.470 -0.000 0.000 0.268 109 S C -1.474 173.129 174.600 0.004 0.000 1.146 109 S CA -0.866 57.386 58.200 0.087 0.000 0.818 109 S CB 2.050 65.325 63.200 0.125 0.000 1.111 109 S HN 0.196 nan 8.310 nan 0.000 0.465 110 Q N 0.034 119.748 119.800 -0.143 0.000 2.435 110 Q HA 0.675 5.015 4.340 -0.000 0.000 0.282 110 Q C -1.775 173.843 176.000 -0.636 0.000 1.020 110 Q CA -0.808 54.757 55.803 -0.396 0.000 0.820 110 Q CB 2.065 30.697 28.738 -0.176 0.000 1.436 110 Q HN 0.813 nan 8.270 nan 0.000 0.395 111 E N 3.013 122.588 120.200 -1.042 0.000 2.279 111 E HA 0.538 4.888 4.350 -0.000 0.000 0.252 111 E C -1.328 174.894 176.600 -0.630 0.000 0.894 111 E CA -0.649 55.244 56.400 -0.845 0.000 0.785 111 E CB 1.233 30.275 29.700 -1.096 0.000 1.237 111 E HN 0.652 nan 8.360 nan 0.000 0.418 112 I N 0.796 121.116 120.570 -0.416 0.000 2.865 112 I HA 0.704 4.873 4.170 -0.000 0.000 0.302 112 I C -0.722 175.091 176.117 -0.506 0.000 1.140 112 I CA -0.807 60.240 61.300 -0.422 0.000 1.021 112 I CB 2.275 40.030 38.000 -0.409 0.000 1.233 112 I HN 0.410 nan 8.210 nan 0.000 0.427 113 S N 2.693 118.047 115.700 -0.576 0.000 2.632 113 S HA 0.761 5.231 4.470 -0.000 0.000 0.289 113 S C -1.185 172.972 174.600 -0.737 0.000 1.115 113 S CA -0.608 57.259 58.200 -0.555 0.000 0.889 113 S CB 1.693 64.753 63.200 -0.233 0.000 1.116 113 S HN 0.542 nan 8.310 nan 0.000 0.486 114 F N 1.399 121.322 119.950 -0.045 0.000 2.564 114 F HA 0.434 4.961 4.527 0.000 0.000 0.361 114 F C -1.901 173.870 175.800 -0.049 0.000 1.161 114 F CA -1.744 56.224 58.000 -0.053 0.000 1.198 114 F CB 1.297 40.251 39.000 -0.077 0.000 1.424 114 F HN 0.441 nan 8.300 nan 0.000 0.517 115 P HA 0.225 nan 4.420 nan 0.000 0.236 115 P C -0.041 177.280 177.300 0.034 0.000 1.177 115 P CA 0.545 63.667 63.100 0.037 0.000 0.773 115 P CB 0.711 32.418 31.700 0.011 0.000 0.878 116 A N 0.045 122.886 122.820 0.035 0.000 2.612 116 A HA 0.645 4.965 4.320 -0.000 0.000 0.293 116 A C -3.025 174.540 177.584 -0.033 0.000 1.075 116 A CA -1.367 50.675 52.037 0.008 0.000 0.680 116 A CB 0.723 19.734 19.000 0.018 0.000 1.279 116 A HN -0.191 nan 8.150 nan 0.000 0.411 117 P HA 0.458 nan 4.420 nan 0.000 0.275 117 P C -1.020 176.103 177.300 -0.296 0.000 1.227 117 P CA -0.167 62.785 63.100 -0.246 0.000 0.781 117 P CB 1.034 32.521 31.700 -0.355 0.000 0.906 118 L N 4.280 125.316 121.223 -0.310 0.000 2.307 118 L HA 0.449 4.789 4.340 -0.000 0.000 0.284 118 L C -1.009 175.658 176.870 -0.339 0.000 1.023 118 L CA -0.744 53.971 54.840 -0.208 0.000 0.810 118 L CB 0.557 42.585 42.059 -0.051 0.000 1.231 118 L HN 0.215 nan 8.230 nan 0.000 0.423 119 Y N 4.263 124.576 120.300 0.023 0.000 2.457 119 Y HA 0.500 5.050 4.550 -0.000 0.000 0.333 119 Y C 0.486 176.409 175.900 0.039 0.000 1.119 119 Y CA -0.865 57.245 58.100 0.017 0.000 1.143 119 Y CB 1.146 39.610 38.460 0.008 0.000 1.230 119 Y HN 0.591 nan 8.280 nan 0.000 0.469 120 I N -0.180 120.508 120.570 0.197 0.000 2.752 120 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 120 I C 1.033 177.222 176.117 0.119 0.000 1.188 120 I CA 0.884 62.269 61.300 0.142 0.000 1.427 120 I CB 0.099 38.157 38.000 0.097 0.000 1.365 120 I HN 0.864 nan 8.210 nan 0.000 0.585 121 G N 3.415 112.276 108.800 0.100 0.000 2.258 121 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.233 121 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.233 121 G C 0.095 175.026 174.900 0.053 0.000 1.006 121 G CA 0.076 45.213 45.100 0.062 0.000 0.620 121 G HN 0.818 nan 8.290 nan 0.000 0.511 122 E N 0.796 121.044 120.200 0.079 0.000 2.344 122 E HA 0.406 4.756 4.350 -0.000 0.000 0.270 122 E C 0.219 176.840 176.600 0.034 0.000 1.021 122 E CA -0.328 56.111 56.400 0.065 0.000 0.887 122 E CB 1.857 31.617 29.700 0.100 0.000 0.997 122 E HN 0.162 nan 8.360 nan 0.000 0.429 123 V N 4.472 124.393 119.914 0.011 0.000 2.455 123 V HA 0.053 4.173 4.120 -0.000 0.000 0.273 123 V C 0.269 176.357 176.094 -0.009 0.000 1.045 123 V CA -0.323 61.967 62.300 -0.017 0.000 0.976 123 V CB 0.993 32.804 31.823 -0.019 0.000 0.993 123 V HN 0.389 nan 8.190 nan 0.000 0.475 124 V N 6.317 126.214 119.914 -0.029 0.000 2.532 124 V HA 0.400 4.519 4.120 -0.000 0.000 0.295 124 V C -0.156 175.928 176.094 -0.017 0.000 1.041 124 V CA -0.629 61.666 62.300 -0.008 0.000 0.926 124 V CB 1.761 33.588 31.823 0.006 0.000 0.992 124 V HN 0.688 nan 8.190 nan 0.000 0.457 125 L N 5.235 126.459 121.223 0.001 0.000 2.262 125 L HA 0.783 5.123 4.340 -0.000 0.000 0.288 125 L C 0.267 177.144 176.870 0.012 0.000 1.035 125 L CA -0.024 54.817 54.840 0.001 0.000 0.820 125 L CB 0.754 42.815 42.059 0.004 0.000 1.204 125 L HN 0.721 nan 8.230 nan 0.000 0.424 126 A N 3.845 126.673 122.820 0.013 0.000 2.290 126 A HA 0.810 5.130 4.320 -0.000 0.000 0.310 126 A C -0.290 177.309 177.584 0.025 0.000 1.202 126 A CA -0.369 51.684 52.037 0.026 0.000 0.837 126 A CB 0.500 19.521 19.000 0.036 0.000 1.139 126 A HN 0.727 nan 8.150 nan 0.000 0.509 127 S N 0.171 115.887 115.700 0.027 0.000 2.542 127 S HA 0.840 5.310 4.470 -0.000 0.000 0.293 127 S C -0.401 174.216 174.600 0.028 0.000 1.089 127 S CA -0.138 58.076 58.200 0.024 0.000 0.961 127 S CB 1.868 65.079 63.200 0.019 0.000 1.062 127 S HN 1.524 nan 8.310 nan 0.000 0.483 128 A N 1.764 124.600 122.820 0.026 0.000 2.449 128 A HA 0.838 5.158 4.320 -0.000 0.000 0.302 128 A C -1.062 176.533 177.584 0.019 0.000 1.048 128 A CA -0.627 51.426 52.037 0.027 0.000 0.708 128 A CB 1.608 20.628 19.000 0.034 0.000 1.274 128 A HN 0.774 nan 8.150 nan 0.000 0.410 129 E N 1.511 121.720 120.200 0.016 0.000 2.321 129 E HA 0.503 4.853 4.350 -0.000 0.000 0.278 129 E C -1.630 174.971 176.600 0.002 0.000 0.902 129 E CA -0.625 55.780 56.400 0.008 0.000 0.758 129 E CB 2.056 31.759 29.700 0.006 0.000 1.213 129 E HN 0.464 nan 8.360 nan 0.000 0.426 130 V N 5.168 125.079 119.914 -0.005 0.000 2.439 130 V HA 0.059 4.179 4.120 -0.000 0.000 0.271 130 V C 0.826 176.906 176.094 -0.023 0.000 1.040 130 V CA 0.191 62.482 62.300 -0.014 0.000 1.002 130 V CB 0.919 32.733 31.823 -0.015 0.000 1.000 130 V HN 0.719 nan 8.190 nan 0.000 0.477 131 K N 3.180 123.559 120.400 -0.035 0.000 2.214 131 K HA 0.282 4.602 4.320 -0.000 0.000 0.201 131 K C 0.383 176.946 176.600 -0.062 0.000 1.049 131 K CA 1.061 57.319 56.287 -0.049 0.000 0.978 131 K CB 0.334 32.796 32.500 -0.064 0.000 0.842 131 K HN 0.602 nan 8.250 nan 0.000 0.474 132 K N -0.177 120.180 120.400 -0.072 0.000 2.508 132 K HA 0.457 4.777 4.320 -0.000 0.000 0.260 132 K C -1.691 174.872 176.600 -0.062 0.000 0.949 132 K CA -1.045 55.197 56.287 -0.074 0.000 0.834 132 K CB 2.339 34.777 32.500 -0.103 0.000 1.365 132 K HN -0.190 nan 8.250 nan 0.000 0.437 133 L N 2.213 123.404 121.223 -0.055 0.000 2.526 133 L HA 0.411 4.751 4.340 -0.000 0.000 0.263 133 L C -1.526 175.315 176.870 -0.047 0.000 0.943 133 L CA -0.172 54.640 54.840 -0.047 0.000 0.859 133 L CB 1.729 43.761 42.059 -0.044 0.000 1.313 133 L HN 0.759 nan 8.230 nan 0.000 0.406 134 K N 2.536 122.910 120.400 -0.043 0.000 2.430 134 K HA 0.612 4.932 4.320 -0.000 0.000 0.268 134 K C -0.745 175.814 176.600 -0.067 0.000 1.043 134 K CA -1.166 55.093 56.287 -0.047 0.000 0.899 134 K CB 1.219 33.702 32.500 -0.028 0.000 1.472 134 K HN 0.421 nan 8.250 nan 0.000 0.451 135 R N 0.494 120.938 120.500 -0.094 0.000 2.480 135 R HA 0.011 4.351 4.340 -0.000 0.000 0.303 135 R C -0.637 175.605 176.300 -0.096 0.000 0.985 135 R CA 0.911 56.871 56.100 -0.233 0.000 1.051 135 R CB -0.579 29.574 30.300 -0.246 0.000 0.935 135 R HN 0.747 nan 8.270 nan 0.000 0.410 136 F N 1.191 121.140 119.950 -0.002 0.000 2.748 136 F HA -0.286 4.241 4.527 -0.001 0.000 0.370 136 F C 0.002 175.802 175.800 0.001 0.000 0.620 136 F CA 0.208 58.209 58.000 0.002 0.000 1.233 136 F CB -0.846 38.157 39.000 0.005 0.000 1.708 136 F HN 0.385 nan 8.300 nan 0.000 0.298 137 I N 0.052 120.687 120.570 0.108 0.000 2.569 137 I HA 0.720 4.889 4.170 -0.000 0.000 0.290 137 I C -0.066 176.059 176.117 0.013 0.000 1.088 137 I CA -0.739 60.599 61.300 0.063 0.000 1.047 137 I CB 1.652 39.683 38.000 0.052 0.000 1.237 137 I HN -0.014 nan 8.210 nan 0.000 0.421 138 A N 6.982 129.803 122.820 0.002 0.000 2.435 138 A HA 0.864 5.184 4.320 -0.000 0.000 0.304 138 A C -1.069 176.491 177.584 -0.039 0.000 1.064 138 A CA -0.520 51.504 52.037 -0.023 0.000 0.727 138 A CB 1.852 20.843 19.000 -0.015 0.000 1.284 138 A HN 0.474 nan 8.150 nan 0.000 0.415 139 I N 2.515 123.046 120.570 -0.065 0.000 2.339 139 I HA 0.397 4.566 4.170 -0.000 0.000 0.290 139 I C -0.541 175.547 176.117 -0.048 0.000 0.994 139 I CA -0.242 61.006 61.300 -0.087 0.000 1.191 139 I CB 0.887 38.769 38.000 -0.197 0.000 1.343 139 I HN 0.476 nan 8.210 nan 0.000 0.458 140 I N 5.144 125.714 120.570 -0.001 0.000 2.389 140 I HA 0.464 4.634 4.170 -0.000 0.000 0.288 140 I C 0.402 176.558 176.117 0.064 0.000 0.999 140 I CA -0.733 60.575 61.300 0.014 0.000 1.129 140 I CB 2.014 40.012 38.000 -0.004 0.000 1.288 140 I HN 0.602 nan 8.210 nan 0.000 0.444 141 A N 6.862 129.713 122.820 0.051 0.000 2.366 141 A HA 0.664 4.984 4.320 -0.000 0.000 0.272 141 A C -0.194 177.422 177.584 0.054 0.000 1.135 141 A CA -0.345 51.737 52.037 0.075 0.000 0.804 141 A CB 0.609 19.638 19.000 0.048 0.000 1.064 141 A HN 0.637 nan 8.150 nan 0.000 0.499 142 V N 0.713 120.659 119.914 0.054 0.000 2.962 142 V HA 0.986 5.106 4.120 -0.000 0.000 0.313 142 V C -0.293 175.813 176.094 0.019 0.000 1.099 142 V CA 0.037 62.357 62.300 0.034 0.000 0.971 142 V CB 1.494 33.337 31.823 0.033 0.000 1.028 142 V HN 1.733 nan 8.190 nan 0.000 0.430 143 S N 1.513 117.225 115.700 0.020 0.000 2.565 143 S HA 0.778 5.248 4.470 -0.000 0.000 0.269 143 S C -1.119 173.496 174.600 0.025 0.000 1.153 143 S CA -0.619 57.589 58.200 0.013 0.000 0.835 143 S CB 1.459 64.665 63.200 0.010 0.000 1.122 143 S HN 1.435 nan 8.310 nan 0.000 0.462 144 C N 1.742 121.059 119.300 0.028 0.000 2.481 144 C HA 0.914 5.374 4.460 -0.000 0.000 0.324 144 C C -0.120 174.892 174.990 0.037 0.000 1.170 144 C CA -0.323 58.720 59.018 0.041 0.000 1.361 144 C CB 0.932 28.712 27.740 0.066 0.000 1.977 144 C HN 0.908 nan 8.230 nan 0.000 0.459 145 S N 1.068 116.787 115.700 0.032 0.000 2.546 145 S HA 0.600 5.070 4.470 -0.000 0.000 0.274 145 S C -0.730 173.887 174.600 0.029 0.000 1.121 145 S CA -0.503 57.714 58.200 0.029 0.000 0.887 145 S CB 1.787 65.000 63.200 0.022 0.000 1.094 145 S HN 0.504 nan 8.310 nan 0.000 0.474 146 V N 4.099 124.033 119.914 0.033 0.000 2.455 146 V HA 0.194 4.314 4.120 -0.000 0.000 0.273 146 V C 1.386 177.494 176.094 0.024 0.000 1.045 146 V CA 0.049 62.369 62.300 0.033 0.000 0.976 146 V CB 0.318 32.169 31.823 0.046 0.000 0.993 146 V HN 0.876 nan 8.190 nan 0.000 0.475 147 I N 2.840 123.420 120.570 0.017 0.000 2.163 147 I HA -0.207 3.962 4.170 -0.000 0.000 0.243 147 I C 2.572 178.696 176.117 0.013 0.000 1.085 147 I CA 1.787 63.094 61.300 0.012 0.000 1.347 147 I CB -0.262 37.742 38.000 0.006 0.000 1.044 147 I HN 0.784 nan 8.210 nan 0.000 0.408 148 E N 0.728 120.937 120.200 0.015 0.000 2.150 148 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 148 E C 2.060 178.669 176.600 0.015 0.000 0.985 148 E CA 1.498 57.906 56.400 0.013 0.000 0.814 148 E CB -0.178 29.530 29.700 0.013 0.000 0.752 148 E HN 0.745 nan 8.360 nan 0.000 0.466 149 S N -2.063 113.649 115.700 0.021 0.000 2.540 149 S HA 0.145 4.615 4.470 -0.000 0.000 0.222 149 S C 0.920 175.533 174.600 0.021 0.000 1.008 149 S CA 0.473 58.686 58.200 0.022 0.000 0.939 149 S CB 0.506 63.724 63.200 0.030 0.000 0.865 149 S HN 0.259 nan 8.310 nan 0.000 0.499 150 K N 0.465 120.878 120.400 0.021 0.000 3.209 150 K HA -0.175 4.145 4.320 -0.000 0.000 0.289 150 K C 0.008 176.621 176.600 0.022 0.000 1.191 150 K CA 1.436 57.734 56.287 0.019 0.000 0.851 150 K CB -2.647 29.862 32.500 0.015 0.000 1.242 150 K HN 0.885 nan 8.250 nan 0.000 0.480 151 K N 1.525 121.942 120.400 0.029 0.000 2.383 151 K HA 0.120 4.439 4.320 -0.000 0.000 0.286 151 K C -0.319 176.299 176.600 0.030 0.000 1.051 151 K CA 0.256 56.562 56.287 0.032 0.000 0.974 151 K CB 0.595 33.121 32.500 0.044 0.000 0.968 151 K HN 0.240 nan 8.250 nan 0.000 0.475 152 T N 3.832 118.400 114.554 0.025 0.000 2.794 152 T HA 0.094 4.444 4.350 -0.000 0.000 0.296 152 T C 1.096 175.813 174.700 0.028 0.000 0.949 152 T CA -0.598 61.516 62.100 0.023 0.000 1.101 152 T CB 1.098 69.974 68.868 0.013 0.000 0.905 152 T HN 0.569 nan 8.240 nan 0.000 0.516 153 V N 1.052 120.990 119.914 0.039 0.000 3.635 153 V HA 0.550 4.670 4.120 -0.000 0.000 0.266 153 V C 0.224 176.379 176.094 0.102 0.000 1.316 153 V CA 0.011 62.347 62.300 0.061 0.000 1.060 153 V CB -0.134 31.721 31.823 0.054 0.000 0.820 153 V HN 0.796 nan 8.190 nan 0.000 0.447 154 M N 1.526 121.155 119.600 0.048 0.000 2.414 154 M HA 0.541 5.021 4.480 -0.000 0.000 0.287 154 M C -2.301 173.957 176.300 -0.070 0.000 1.181 154 M CA -0.198 55.086 55.300 -0.025 0.000 0.933 154 M CB 2.577 35.206 32.600 0.049 0.000 1.732 154 M HN 0.602 nan 8.290 nan 0.000 0.486 155 E N 3.044 123.155 120.200 -0.149 0.000 2.390 155 E HA 0.849 5.199 4.350 -0.000 0.000 0.280 155 E C -0.890 175.624 176.600 -0.143 0.000 0.992 155 E CA -0.740 55.599 56.400 -0.102 0.000 0.790 155 E CB 2.477 32.143 29.700 -0.057 0.000 1.248 155 E HN 0.912 nan 8.360 nan 0.000 0.447 156 G N 0.933 109.684 108.800 -0.082 0.000 2.491 156 G HA2 0.244 4.204 3.960 -0.000 0.000 0.183 156 G HA3 0.244 4.204 3.960 -0.000 0.000 0.183 156 G C -1.915 173.009 174.900 0.040 0.000 1.221 156 G CA -0.303 44.740 45.100 -0.093 0.000 0.996 156 G HN 0.874 nan 8.290 nan 0.000 0.474 157 W N -0.559 120.700 121.300 -0.068 0.000 3.118 157 W HA 0.756 5.415 4.660 -0.001 0.000 0.328 157 W C -1.681 174.781 176.519 -0.095 0.000 1.239 157 W CA -1.253 56.048 57.345 -0.072 0.000 1.176 157 W CB 1.261 30.683 29.460 -0.063 0.000 1.433 157 W HN 0.655 nan 8.180 nan 0.000 0.562 158 V N 2.275 122.354 119.914 0.275 0.000 2.638 158 V HA 0.348 4.468 4.120 -0.000 0.000 0.306 158 V C -0.288 175.885 176.094 0.132 0.000 1.052 158 V CA -0.964 61.366 62.300 0.051 0.000 0.885 158 V CB 1.712 33.357 31.823 -0.297 0.000 0.999 158 V HN 0.525 nan 8.190 nan 0.000 0.424 159 K N 3.952 124.444 120.400 0.153 0.000 2.213 159 K HA 0.748 5.068 4.320 -0.000 0.000 0.270 159 K C -0.844 175.733 176.600 -0.039 0.000 1.002 159 K CA -0.417 55.914 56.287 0.074 0.000 0.868 159 K CB 1.626 34.223 32.500 0.163 0.000 1.093 159 K HN 0.675 nan 8.250 nan 0.000 0.454 160 V N 1.509 121.398 119.914 -0.040 0.000 2.823 160 V HA 0.512 4.632 4.120 -0.000 0.000 0.312 160 V C -0.311 175.809 176.094 0.042 0.000 1.072 160 V CA -1.255 61.037 62.300 -0.014 0.000 0.937 160 V CB 1.716 33.518 31.823 -0.034 0.000 1.013 160 V HN 0.827 nan 8.190 nan 0.000 0.430 161 M N 4.827 124.471 119.600 0.073 0.000 2.200 161 M HA 0.549 5.029 4.480 -0.000 0.000 0.355 161 M C -0.651 175.713 176.300 0.106 0.000 1.283 161 M CA -0.008 55.349 55.300 0.095 0.000 1.124 161 M CB 0.977 33.628 32.600 0.086 0.000 1.625 161 M HN 1.087 nan 8.290 nan 0.000 0.463 162 V N 5.055 125.048 119.914 0.132 0.000 2.604 162 V HA 0.716 4.835 4.120 -0.000 0.000 0.305 162 V C -2.679 173.529 176.094 0.189 0.000 1.043 162 V CA -2.002 60.371 62.300 0.121 0.000 0.888 162 V CB 1.117 32.982 31.823 0.069 0.000 0.995 162 V HN 0.691 nan 8.190 nan 0.000 0.429 163 P HA 0.164 nan 4.420 nan 0.000 0.270 163 P C -0.283 177.102 177.300 0.141 0.000 1.227 163 P CA -0.038 63.177 63.100 0.192 0.000 0.788 163 P CB 0.419 32.189 31.700 0.116 0.000 0.926 164 E N 0.735 121.033 120.200 0.164 0.000 2.452 164 E HA 0.256 4.605 4.350 -0.000 0.000 0.261 164 E C -0.455 176.117 176.600 -0.046 0.000 0.987 164 E CA -0.245 56.141 56.400 -0.023 0.000 0.926 164 E CB 0.056 29.790 29.700 0.056 0.000 0.934 164 E HN 0.440 nan 8.360 nan 0.000 0.452 165 A N 4.181 126.936 122.820 -0.108 0.000 2.454 165 A HA 0.308 4.628 4.320 -0.000 0.000 0.260 165 A C 0.169 177.726 177.584 -0.045 0.000 1.106 165 A CA 0.018 52.013 52.037 -0.069 0.000 0.780 165 A CB -0.033 18.914 19.000 -0.088 0.000 1.044 165 A HN 0.733 nan 8.150 nan 0.000 0.498 166 S N 2.510 118.196 115.700 -0.024 0.000 2.600 166 S HA 0.393 4.863 4.470 -0.000 0.000 0.265 166 S C 0.335 174.924 174.600 -0.017 0.000 1.325 166 S CA -0.398 57.794 58.200 -0.014 0.000 1.002 166 S CB 0.578 63.776 63.200 -0.004 0.000 0.921 166 S HN 0.865 nan 8.310 nan 0.000 0.554 167 K N 0.000 120.393 120.400 -0.012 0.000 2.780 167 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 167 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 167 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543