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 1dub_1_A DATA FIRST_RESID 31 DATA SEQUENCE ANFQYIITEK KGKNSSVGLI QLNRPKALNA LCNGLIEELN QALETFEEDP DATA SEQUENCE AVGAIVLTGG EKAFAAGADI KEMQNRTFQD CYSGKFLSHW DHITRIKKPV DATA SEQUENCE IAAVNGYALG GGCELAMMCD IIYAGEKAQF GQPEILLGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KIFPVETLVE EAIQCAEKIA DATA SEQUENCE NNSKIIVAMA KESVNAAFEM TLTEGNKLEK KLFYSTFATD DRREGMSAFV DATA SEQUENCE EKRKANFKDH 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.050 177.584 -0.890 0.000 1.274 31 A CA 0.000 51.591 52.037 -0.743 0.000 0.836 31 A CB 0.000 18.687 19.000 -0.521 0.000 0.831 32 N N 0.386 118.782 118.700 -0.507 0.000 2.739 32 N HA 0.510 5.250 4.740 0.000 0.000 0.266 32 N C -0.733 174.667 175.510 -0.184 0.000 1.168 32 N CA -0.091 52.775 53.050 -0.306 0.000 1.055 32 N CB -0.596 37.792 38.487 -0.164 0.000 1.393 32 N HN 0.530 nan 8.380 nan 0.000 0.514 33 F N 0.251 120.157 119.950 -0.074 0.000 2.438 33 F HA 0.258 4.785 4.527 0.000 0.000 0.356 33 F C 1.729 177.450 175.800 -0.132 0.000 1.099 33 F CA -0.567 57.384 58.000 -0.083 0.000 1.185 33 F CB 1.554 40.519 39.000 -0.057 0.000 1.115 33 F HN 0.567 nan 8.300 nan 0.000 0.526 34 Q N 2.261 122.054 119.800 -0.012 0.000 2.165 34 Q HA -0.083 4.257 4.340 0.000 0.000 0.197 34 Q C 0.813 176.582 176.000 -0.384 0.000 0.952 34 Q CA 1.215 56.821 55.803 -0.328 0.000 0.848 34 Q CB 0.096 28.418 28.738 -0.693 0.000 0.931 34 Q HN 0.768 nan 8.270 nan 0.000 0.470 35 Y N -0.143 120.161 120.300 0.006 0.000 2.478 35 Y HA 0.270 4.820 4.550 0.000 0.000 0.261 35 Y C 0.732 176.570 175.900 -0.103 0.000 1.127 35 Y CA -0.322 57.745 58.100 -0.055 0.000 1.288 35 Y CB 0.471 38.881 38.460 -0.083 0.000 1.084 35 Y HN 0.092 nan 8.280 nan 0.000 0.530 36 I N -2.734 117.833 120.570 -0.006 0.000 2.969 36 I HA 0.595 4.765 4.170 0.000 0.000 0.307 36 I C -1.198 174.914 176.117 -0.009 0.000 1.149 36 I CA -1.414 59.829 61.300 -0.096 0.000 1.008 36 I CB 2.841 40.658 38.000 -0.304 0.000 1.232 36 I HN -0.277 nan 8.210 nan 0.000 0.435 37 I N 2.981 123.555 120.570 0.007 0.000 2.382 37 I HA 0.381 4.551 4.170 0.000 0.000 0.286 37 I C -0.094 176.080 176.117 0.095 0.000 1.002 37 I CA -0.416 60.932 61.300 0.080 0.000 1.135 37 I CB 2.154 40.188 38.000 0.056 0.000 1.288 37 I HN 0.768 nan 8.210 nan 0.000 0.448 38 T N 1.866 116.519 114.554 0.166 0.000 2.929 38 T HA 0.673 5.023 4.350 0.000 0.000 0.284 38 T C -0.543 174.293 174.700 0.228 0.000 1.014 38 T CA -0.683 61.539 62.100 0.204 0.000 1.051 38 T CB 2.578 71.529 68.868 0.139 0.000 1.028 38 T HN 0.633 nan 8.240 nan 0.000 0.485 39 E N 0.338 120.726 120.200 0.314 0.000 2.375 39 E HA 0.335 4.685 4.350 0.000 0.000 0.280 39 E C -1.493 175.236 176.600 0.215 0.000 0.972 39 E CA -0.825 55.703 56.400 0.214 0.000 0.782 39 E CB 2.028 31.799 29.700 0.118 0.000 1.229 39 E HN 0.595 nan 8.360 nan 0.000 0.439 40 K N 3.124 123.606 120.400 0.137 0.000 2.316 40 K HA 0.377 4.697 4.320 0.000 0.000 0.267 40 K C -0.434 176.159 176.600 -0.012 0.000 1.025 40 K CA -0.401 55.901 56.287 0.025 0.000 0.896 40 K CB 1.217 33.758 32.500 0.069 0.000 1.124 40 K HN 0.232 nan 8.250 nan 0.000 0.451 41 K N 0.798 121.162 120.400 -0.060 0.000 2.380 41 K HA 0.591 4.911 4.320 0.000 0.000 0.243 41 K C 0.200 176.769 176.600 -0.052 0.000 1.071 41 K CA -0.761 55.500 56.287 -0.042 0.000 0.942 41 K CB 1.184 33.661 32.500 -0.038 0.000 1.324 41 K HN 0.691 nan 8.250 nan 0.000 0.517 42 G N 1.218 109.994 108.800 -0.039 0.000 2.877 42 G HA2 -0.283 3.677 3.960 0.000 0.000 0.279 42 G HA3 -0.283 3.677 3.960 0.000 0.000 0.279 42 G C -0.679 174.206 174.900 -0.024 0.000 1.431 42 G CA -0.115 44.963 45.100 -0.036 0.000 0.883 42 G HN 0.578 nan 8.290 nan 0.000 0.547 43 K N 1.208 121.597 120.400 -0.019 0.000 2.466 43 K HA 0.198 4.518 4.320 0.000 0.000 0.278 43 K C 1.324 177.919 176.600 -0.008 0.000 1.048 43 K CA 1.132 57.414 56.287 -0.009 0.000 1.088 43 K CB -0.220 32.278 32.500 -0.004 0.000 0.884 43 K HN 0.830 nan 8.250 nan 0.000 0.478 44 N N 2.292 120.990 118.700 -0.004 0.000 2.828 44 N HA -0.223 4.517 4.740 0.000 0.000 0.248 44 N C -1.067 174.440 175.510 -0.004 0.000 1.044 44 N CA 1.301 54.351 53.050 0.000 0.000 0.851 44 N CB -1.718 36.772 38.487 0.005 0.000 1.136 44 N HN 0.681 nan 8.380 nan 0.000 0.572 45 S N -2.038 113.654 115.700 -0.013 0.000 3.631 45 S HA -0.210 4.260 4.470 0.000 0.000 0.366 45 S C 1.239 175.815 174.600 -0.040 0.000 0.993 45 S CA 0.902 59.090 58.200 -0.021 0.000 1.167 45 S CB -1.579 61.621 63.200 0.000 0.000 0.909 45 S HN 0.805 nan 8.310 nan 0.000 0.478 46 S N -1.617 114.053 115.700 -0.051 0.000 2.446 46 S HA 0.196 4.666 4.470 0.000 0.000 0.225 46 S C 0.670 175.195 174.600 -0.125 0.000 1.016 46 S CA 0.288 58.450 58.200 -0.064 0.000 0.943 46 S CB 0.152 63.329 63.200 -0.038 0.000 0.786 46 S HN 0.429 nan 8.310 nan 0.000 0.508 47 V N 2.420 122.245 119.914 -0.149 0.000 2.383 47 V HA 0.647 4.767 4.120 0.000 0.000 0.275 47 V C 0.710 176.578 176.094 -0.376 0.000 1.036 47 V CA -0.426 61.744 62.300 -0.217 0.000 0.889 47 V CB 0.714 32.448 31.823 -0.149 0.000 0.985 47 V HN 0.423 nan 8.190 nan 0.000 0.459 48 G N 4.889 113.274 108.800 -0.691 0.000 2.350 48 G HA2 0.502 4.462 3.960 0.000 0.000 0.306 48 G HA3 0.502 4.462 3.960 0.000 0.000 0.306 48 G C -0.787 173.643 174.900 -0.783 0.000 1.094 48 G CA -0.346 43.820 45.100 -1.557 0.000 0.953 48 G HN 0.624 nan 8.290 nan 0.000 0.420 49 L N 3.801 124.874 121.223 -0.249 0.000 2.305 49 L HA 0.646 4.986 4.340 0.000 0.000 0.281 49 L C -0.377 176.636 176.870 0.237 0.000 1.085 49 L CA -0.465 54.388 54.840 0.021 0.000 0.813 49 L CB 0.784 42.858 42.059 0.026 0.000 1.157 49 L HN 0.404 nan 8.230 nan 0.000 0.436 50 I N 5.191 125.869 120.570 0.179 0.000 2.418 50 I HA 0.374 4.544 4.170 0.000 0.000 0.287 50 I C -0.648 175.494 176.117 0.042 0.000 1.008 50 I CA -0.488 60.897 61.300 0.141 0.000 1.104 50 I CB 1.735 39.806 38.000 0.119 0.000 1.264 50 I HN 0.622 nan 8.210 nan 0.000 0.438 51 Q N 6.880 126.685 119.800 0.008 0.000 2.325 51 Q HA 0.507 4.847 4.340 0.000 0.000 0.270 51 Q C -1.397 174.556 176.000 -0.079 0.000 1.020 51 Q CA -0.797 54.991 55.803 -0.026 0.000 0.785 51 Q CB 2.053 30.795 28.738 0.006 0.000 1.259 51 Q HN 0.616 nan 8.270 nan 0.000 0.452 52 L N 3.992 125.129 121.223 -0.142 0.000 2.418 52 L HA 0.252 4.592 4.340 0.000 0.000 0.274 52 L C 0.331 177.146 176.870 -0.091 0.000 1.135 52 L CA 0.172 54.911 54.840 -0.168 0.000 0.870 52 L CB 0.308 42.192 42.059 -0.293 0.000 1.154 52 L HN 0.624 nan 8.230 nan 0.000 0.462 53 N N 4.569 123.245 118.700 -0.040 0.000 2.804 53 N HA 0.226 4.966 4.740 0.000 0.000 0.251 53 N C -0.566 174.970 175.510 0.044 0.000 1.250 53 N CA -0.294 52.756 53.050 -0.001 0.000 0.820 53 N CB 0.548 39.039 38.487 0.008 0.000 1.156 53 N HN 0.598 nan 8.380 nan 0.000 0.512 54 R N 3.411 123.930 120.500 0.033 0.000 2.593 54 R HA 0.218 4.558 4.340 0.000 0.000 0.258 54 R C -2.035 174.283 176.300 0.030 0.000 1.410 54 R CA -0.961 55.181 56.100 0.070 0.000 1.537 54 R CB 0.546 30.902 30.300 0.093 0.000 1.362 54 R HN 0.294 nan 8.270 nan 0.000 0.734 55 P HA -0.195 nan 4.420 nan 0.000 0.219 55 P C 0.262 177.578 177.300 0.027 0.000 1.146 55 P CA 1.155 64.269 63.100 0.023 0.000 0.808 55 P CB 0.275 31.989 31.700 0.023 0.000 0.779 56 K N -0.174 120.244 120.400 0.031 0.000 2.211 56 K HA 0.028 4.348 4.320 0.000 0.000 0.203 56 K C 1.689 178.304 176.600 0.024 0.000 1.050 56 K CA 1.251 57.555 56.287 0.029 0.000 0.945 56 K CB -0.153 32.367 32.500 0.034 0.000 0.732 56 K HN 0.096 nan 8.250 nan 0.000 0.451 57 A N 0.776 123.608 122.820 0.021 0.000 2.637 57 A HA 0.255 4.575 4.320 0.000 0.000 0.293 57 A C 0.345 177.927 177.584 -0.003 0.000 1.216 57 A CA -0.401 51.641 52.037 0.008 0.000 0.956 57 A CB -0.211 18.793 19.000 0.006 0.000 1.174 57 A HN 0.295 nan 8.150 nan 0.000 0.525 58 L N -0.073 121.155 121.223 0.008 0.000 3.833 58 L HA -0.308 4.032 4.340 0.000 0.000 0.447 58 L C 0.019 176.883 176.870 -0.010 0.000 1.213 58 L CA 0.416 55.266 54.840 0.016 0.000 0.801 58 L CB -1.753 40.316 42.059 0.016 0.000 1.676 58 L HN 0.698 nan 8.230 nan 0.000 0.883 59 N N -2.544 116.137 118.700 -0.032 0.000 2.725 59 N HA -0.189 4.551 4.740 0.000 0.000 0.249 59 N C 0.622 176.069 175.510 -0.106 0.000 1.103 59 N CA 1.302 54.300 53.050 -0.087 0.000 0.707 59 N CB -0.699 37.703 38.487 -0.142 0.000 1.043 59 N HN 0.722 nan 8.380 nan 0.000 0.553 60 A N 0.263 123.043 122.820 -0.067 0.000 2.540 60 A HA 0.244 4.564 4.320 0.000 0.000 0.239 60 A C 1.086 178.613 177.584 -0.095 0.000 1.061 60 A CA -0.019 51.988 52.037 -0.049 0.000 0.758 60 A CB 0.128 19.118 19.000 -0.017 0.000 0.991 60 A HN 0.348 nan 8.150 nan 0.000 0.502 61 L N 3.939 125.118 121.223 -0.074 0.000 2.376 61 L HA 0.080 4.420 4.340 0.000 0.000 0.250 61 L C 0.728 177.577 176.870 -0.034 0.000 1.335 61 L CA -0.651 54.103 54.840 -0.143 0.000 1.214 61 L CB -1.630 40.236 42.059 -0.322 0.000 1.395 61 L HN 0.832 nan 8.230 nan 0.000 0.424 62 C N -1.106 118.110 119.300 -0.139 0.000 2.656 62 C HA 0.192 4.652 4.460 0.000 0.000 0.391 62 C C 2.033 176.965 174.990 -0.096 0.000 1.300 62 C CA -0.909 58.048 59.018 -0.101 0.000 2.302 62 C CB 0.484 28.100 27.740 -0.206 0.000 2.655 62 C HN 0.667 nan 8.230 nan 0.000 0.656 63 N N 1.581 120.289 118.700 0.012 0.000 2.091 63 N HA -0.100 4.640 4.740 0.000 0.000 0.193 63 N C 1.921 177.411 175.510 -0.034 0.000 1.021 63 N CA 2.201 55.279 53.050 0.048 0.000 0.862 63 N CB -0.826 37.720 38.487 0.099 0.000 1.018 63 N HN 1.004 nan 8.380 nan 0.000 0.429 64 G N 1.744 110.486 108.800 -0.097 0.000 2.402 64 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 64 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 64 G C 1.487 176.309 174.900 -0.130 0.000 1.162 64 G CA 0.280 45.366 45.100 -0.024 0.000 0.777 64 G HN 0.219 nan 8.290 nan 0.000 0.539 65 L N 1.079 121.988 121.223 -0.524 0.000 2.017 65 L HA -0.015 4.325 4.340 0.000 0.000 0.208 65 L C 2.606 179.334 176.870 -0.237 0.000 1.073 65 L CA 1.530 56.131 54.840 -0.398 0.000 0.745 65 L CB -0.943 40.813 42.059 -0.504 0.000 0.894 65 L HN 0.099 nan 8.230 nan 0.000 0.432 66 I N 0.324 120.757 120.570 -0.229 0.000 2.286 66 I HA -0.268 3.902 4.170 0.000 0.000 0.248 66 I C 2.609 178.642 176.117 -0.140 0.000 1.115 66 I CA 1.259 62.432 61.300 -0.212 0.000 1.392 66 I CB -1.073 36.814 38.000 -0.189 0.000 1.065 66 I HN 0.474 nan 8.210 nan 0.000 0.418 67 E N 0.822 120.965 120.200 -0.094 0.000 2.110 67 E HA -0.219 4.131 4.350 0.000 0.000 0.193 67 E C 1.954 178.504 176.600 -0.083 0.000 0.988 67 E CA 1.137 57.485 56.400 -0.087 0.000 0.804 67 E CB 0.186 29.859 29.700 -0.044 0.000 0.745 67 E HN 0.535 nan 8.360 nan 0.000 0.458 68 E N 0.219 120.365 120.200 -0.091 0.000 2.076 68 E HA -0.153 4.197 4.350 0.000 0.000 0.190 68 E C 2.204 178.587 176.600 -0.362 0.000 0.979 68 E CA 0.503 56.783 56.400 -0.200 0.000 0.807 68 E CB -0.078 29.465 29.700 -0.262 0.000 0.761 68 E HN 0.177 nan 8.360 nan 0.000 0.454 69 L N 2.159 123.208 121.223 -0.290 0.000 2.012 69 L HA -0.209 4.131 4.340 0.000 0.000 0.210 69 L C 1.605 178.385 176.870 -0.150 0.000 1.073 69 L CA 1.820 56.510 54.840 -0.250 0.000 0.748 69 L CB -0.549 41.378 42.059 -0.219 0.000 0.891 69 L HN -0.003 nan 8.230 nan 0.000 0.431 70 N N -0.446 118.189 118.700 -0.109 0.000 2.166 70 N HA -0.189 4.551 4.740 0.000 0.000 0.186 70 N C 1.862 177.338 175.510 -0.056 0.000 1.019 70 N CA 1.450 54.474 53.050 -0.043 0.000 0.856 70 N CB -0.261 38.117 38.487 -0.182 0.000 0.993 70 N HN 0.586 nan 8.380 nan 0.000 0.426 71 Q N 0.286 120.041 119.800 -0.074 0.000 2.046 71 Q HA 0.038 4.378 4.340 0.000 0.000 0.200 71 Q C 2.089 178.096 176.000 0.011 0.000 0.975 71 Q CA 1.528 57.332 55.803 0.003 0.000 0.836 71 Q CB -0.137 28.678 28.738 0.129 0.000 0.896 71 Q HN 0.397 nan 8.270 nan 0.000 0.428 72 A N 0.645 123.420 122.820 -0.076 0.000 1.933 72 A HA -0.164 4.156 4.320 0.000 0.000 0.218 72 A C 2.035 179.519 177.584 -0.167 0.000 1.175 72 A CA 1.085 53.016 52.037 -0.176 0.000 0.628 72 A CB -0.640 18.171 19.000 -0.316 0.000 0.814 72 A HN 0.290 nan 8.150 nan 0.000 0.444 73 L N -1.105 120.109 121.223 -0.014 0.000 2.017 73 L HA -0.180 4.160 4.340 0.000 0.000 0.208 73 L C 2.676 179.618 176.870 0.120 0.000 1.073 73 L CA 1.678 56.580 54.840 0.102 0.000 0.745 73 L CB -0.452 41.684 42.059 0.128 0.000 0.894 73 L HN 0.349 nan 8.230 nan 0.000 0.432 74 E N -0.217 120.058 120.200 0.125 0.000 2.110 74 E HA -0.170 4.180 4.350 0.000 0.000 0.193 74 E C 2.056 178.697 176.600 0.069 0.000 0.988 74 E CA 1.641 58.117 56.400 0.127 0.000 0.804 74 E CB -0.151 29.619 29.700 0.116 0.000 0.745 74 E HN 0.295 nan 8.360 nan 0.000 0.458 75 T N -0.016 114.540 114.554 0.002 0.000 2.701 75 T HA -0.096 4.254 4.350 0.000 0.000 0.263 75 T C 1.315 176.043 174.700 0.047 0.000 1.040 75 T CA 1.203 63.280 62.100 -0.038 0.000 1.147 75 T CB -0.415 68.362 68.868 -0.152 0.000 0.865 75 T HN 0.119 nan 8.240 nan 0.000 0.426 76 F N 1.611 121.592 119.950 0.051 0.000 2.202 76 F HA -0.010 4.517 4.527 0.000 0.000 0.301 76 F C 2.424 178.239 175.800 0.025 0.000 1.082 76 F CA 0.771 58.791 58.000 0.034 0.000 1.313 76 F CB -0.837 38.180 39.000 0.028 0.000 1.024 76 F HN 0.216 nan 8.300 nan 0.000 0.495 77 E N 0.681 121.012 120.200 0.219 0.000 2.106 77 E HA -0.197 4.153 4.350 0.000 0.000 0.192 77 E C 1.589 178.248 176.600 0.097 0.000 0.984 77 E CA 1.589 58.066 56.400 0.128 0.000 0.806 77 E CB -0.291 29.467 29.700 0.096 0.000 0.750 77 E HN 0.437 nan 8.360 nan 0.000 0.458 78 E N 0.006 120.262 120.200 0.094 0.000 2.489 78 E HA -0.005 4.345 4.350 0.000 0.000 0.193 78 E C -0.431 176.212 176.600 0.072 0.000 1.057 78 E CA 0.126 56.566 56.400 0.067 0.000 0.866 78 E CB 0.162 29.892 29.700 0.051 0.000 0.916 78 E HN 0.170 nan 8.360 nan 0.000 0.500 79 D N 0.515 120.979 120.400 0.108 0.000 2.380 79 D HA 0.081 4.721 4.640 0.000 0.000 0.230 79 D C -1.861 174.485 176.300 0.077 0.000 1.154 79 D CA -2.510 51.556 54.000 0.110 0.000 0.859 79 D CB 1.305 42.222 40.800 0.195 0.000 1.045 79 D HN -0.211 nan 8.370 nan 0.000 0.495 80 P HA -0.151 nan 4.420 nan 0.000 0.218 80 P C 0.611 177.929 177.300 0.031 0.000 1.146 80 P CA 1.012 64.132 63.100 0.034 0.000 0.813 80 P CB 0.290 32.005 31.700 0.025 0.000 0.778 81 A N -1.495 121.347 122.820 0.036 0.000 2.132 81 A HA 0.093 4.413 4.320 0.000 0.000 0.213 81 A C 0.881 178.467 177.584 0.003 0.000 1.154 81 A CA 0.403 52.454 52.037 0.023 0.000 0.753 81 A CB -0.361 18.655 19.000 0.027 0.000 0.826 81 A HN 0.021 nan 8.150 nan 0.000 0.469 82 V N 0.078 119.995 119.914 0.005 0.000 2.383 82 V HA 0.498 4.618 4.120 0.000 0.000 0.275 82 V C 1.335 177.407 176.094 -0.036 0.000 1.036 82 V CA 0.402 62.672 62.300 -0.050 0.000 0.889 82 V CB 1.166 32.936 31.823 -0.088 0.000 0.985 82 V HN 0.343 nan 8.190 nan 0.000 0.459 83 G N 3.099 111.865 108.800 -0.057 0.000 2.939 83 G HA2 0.598 4.558 3.960 0.000 0.000 0.216 83 G HA3 0.598 4.558 3.960 0.000 0.000 0.216 83 G C 0.265 175.129 174.900 -0.059 0.000 1.125 83 G CA 0.721 45.795 45.100 -0.043 0.000 0.766 83 G HN 0.997 nan 8.290 nan 0.000 0.541 84 A N -0.348 122.416 122.820 -0.093 0.000 2.604 84 A HA 0.733 5.053 4.320 0.000 0.000 0.295 84 A C -1.644 175.845 177.584 -0.158 0.000 1.067 84 A CA -0.564 51.413 52.037 -0.099 0.000 0.683 84 A CB 1.087 20.033 19.000 -0.090 0.000 1.281 84 A HN 0.105 nan 8.150 nan 0.000 0.407 85 I N 0.857 121.354 120.570 -0.123 0.000 2.530 85 I HA 0.578 4.748 4.170 0.000 0.000 0.297 85 I C -0.823 175.242 176.117 -0.086 0.000 1.011 85 I CA -1.129 60.089 61.300 -0.137 0.000 1.107 85 I CB 2.153 40.141 38.000 -0.019 0.000 1.285 85 I HN 0.317 nan 8.210 nan 0.000 0.436 86 V N 6.101 125.967 119.914 -0.079 0.000 2.444 86 V HA 0.381 4.501 4.120 0.000 0.000 0.294 86 V C -0.597 175.518 176.094 0.036 0.000 1.022 86 V CA -0.618 61.661 62.300 -0.034 0.000 0.850 86 V CB 1.916 33.708 31.823 -0.053 0.000 0.992 86 V HN 0.397 nan 8.190 nan 0.000 0.426 87 L N 5.186 126.462 121.223 0.088 0.000 2.307 87 L HA 0.888 5.228 4.340 0.000 0.000 0.284 87 L C -0.124 176.905 176.870 0.266 0.000 1.023 87 L CA 0.865 55.791 54.840 0.142 0.000 0.810 87 L CB 1.828 43.987 42.059 0.167 0.000 1.231 87 L HN 0.776 nan 8.230 nan 0.000 0.423 88 T N 2.279 116.933 114.554 0.167 0.000 2.816 88 T HA 0.826 5.176 4.350 0.000 0.000 0.299 88 T C -0.251 174.429 174.700 -0.032 0.000 1.230 88 T CA 0.046 62.278 62.100 0.221 0.000 1.007 88 T CB 1.332 70.297 68.868 0.162 0.000 1.289 88 T HN 0.826 nan 8.240 nan 0.000 0.508 89 G N 0.118 108.922 108.800 0.007 0.000 3.356 89 G HA2 0.717 4.677 3.960 0.000 0.000 0.178 89 G HA3 0.717 4.677 3.960 0.000 0.000 0.178 89 G C 0.309 175.207 174.900 -0.003 0.000 1.175 89 G CA 0.017 45.051 45.100 -0.109 0.000 0.840 89 G HN 0.985 nan 8.290 nan 0.000 0.658 90 G N -1.441 107.364 108.800 0.008 0.000 2.552 90 G HA2 0.434 4.394 3.960 0.000 0.000 0.318 90 G HA3 0.434 4.394 3.960 0.000 0.000 0.318 90 G C 0.523 175.447 174.900 0.039 0.000 1.240 90 G CA 0.421 45.535 45.100 0.024 0.000 1.002 90 G HN 0.548 nan 8.290 nan 0.000 0.493 91 E N -0.690 119.527 120.200 0.029 0.000 2.153 91 E HA -0.127 4.223 4.350 0.000 0.000 0.194 91 E C 2.007 178.608 176.600 0.001 0.000 0.988 91 E CA 1.223 57.634 56.400 0.020 0.000 0.811 91 E CB 0.018 29.726 29.700 0.014 0.000 0.746 91 E HN 0.489 nan 8.360 nan 0.000 0.466 92 K N -0.634 119.773 120.400 0.012 0.000 2.211 92 K HA 0.123 4.443 4.320 0.000 0.000 0.201 92 K C -0.440 176.179 176.600 0.031 0.000 1.052 92 K CA 0.796 57.087 56.287 0.005 0.000 0.973 92 K CB 0.423 32.955 32.500 0.052 0.000 0.766 92 K HN 0.112 nan 8.250 nan 0.000 0.466 93 A N -0.136 122.730 122.820 0.075 0.000 2.513 93 A HA 0.302 4.622 4.320 0.000 0.000 0.296 93 A C -0.476 177.176 177.584 0.114 0.000 1.052 93 A CA -0.746 51.372 52.037 0.134 0.000 0.714 93 A CB 0.399 19.523 19.000 0.206 0.000 1.279 93 A HN 0.201 nan 8.150 nan 0.000 0.397 94 F N 2.615 122.555 119.950 -0.017 0.000 2.098 94 F HA 0.487 5.014 4.527 0.000 0.000 0.294 94 F C 0.850 176.636 175.800 -0.023 0.000 1.107 94 F CA 1.588 59.570 58.000 -0.031 0.000 1.234 94 F CB 0.199 39.162 39.000 -0.061 0.000 1.002 94 F HN 1.129 nan 8.300 nan 0.000 0.472 95 A N -0.852 122.012 122.820 0.073 0.000 2.534 95 A HA 0.614 4.934 4.320 0.000 0.000 0.300 95 A C 0.003 177.633 177.584 0.077 0.000 1.054 95 A CA -0.152 51.863 52.037 -0.036 0.000 0.858 95 A CB -0.086 18.821 19.000 -0.156 0.000 1.333 95 A HN 0.574 nan 8.150 nan 0.000 0.391 96 A N 1.097 123.937 122.820 0.033 0.000 2.238 96 A HA 0.576 4.896 4.320 0.000 0.000 0.208 96 A C 1.402 179.003 177.584 0.029 0.000 1.177 96 A CA 1.597 53.644 52.037 0.016 0.000 0.804 96 A CB -0.529 18.440 19.000 -0.050 0.000 0.823 96 A HN 2.847 nan 8.150 nan 0.000 0.482 97 G N -2.392 106.444 108.800 0.060 0.000 2.334 97 G HA2 0.506 4.466 3.960 0.000 0.000 0.315 97 G HA3 0.506 4.466 3.960 0.000 0.000 0.315 97 G C -0.151 174.848 174.900 0.165 0.000 1.284 97 G CA -0.347 44.823 45.100 0.118 0.000 0.985 97 G HN 1.248 nan 8.290 nan 0.000 0.504 98 A N -0.598 122.390 122.820 0.279 0.000 2.327 98 A HA 0.573 4.893 4.320 0.000 0.000 0.255 98 A C 0.306 177.991 177.584 0.168 0.000 1.099 98 A CA 0.461 52.716 52.037 0.364 0.000 0.801 98 A CB 0.377 19.520 19.000 0.237 0.000 1.062 98 A HN 0.781 nan 8.150 nan 0.000 0.496 99 D N 0.626 121.117 120.400 0.152 0.000 2.344 99 D HA 0.203 4.843 4.640 0.000 0.000 0.253 99 D C 1.091 177.444 176.300 0.088 0.000 1.255 99 D CA 0.062 54.114 54.000 0.087 0.000 0.894 99 D CB 0.303 41.142 40.800 0.066 0.000 1.067 99 D HN 0.392 nan 8.370 nan 0.000 0.492 100 I N 3.490 124.097 120.570 0.062 0.000 2.286 100 I HA -0.263 3.907 4.170 0.000 0.000 0.248 100 I C 2.276 178.422 176.117 0.049 0.000 1.115 100 I CA 0.841 62.173 61.300 0.054 0.000 1.392 100 I CB -0.003 38.017 38.000 0.034 0.000 1.065 100 I HN 0.283 nan 8.210 nan 0.000 0.418 101 K N 0.792 121.217 120.400 0.041 0.000 2.147 101 K HA -0.160 4.160 4.320 0.000 0.000 0.205 101 K C 1.811 178.435 176.600 0.040 0.000 1.049 101 K CA 1.247 57.553 56.287 0.033 0.000 0.936 101 K CB -0.154 32.362 32.500 0.028 0.000 0.722 101 K HN 0.433 nan 8.250 nan 0.000 0.446 102 E N 0.191 120.429 120.200 0.063 0.000 2.285 102 E HA -0.012 4.339 4.350 0.000 0.000 0.194 102 E C 1.823 178.475 176.600 0.088 0.000 0.997 102 E CA 0.620 57.068 56.400 0.080 0.000 0.845 102 E CB 0.142 29.912 29.700 0.116 0.000 0.782 102 E HN 0.329 nan 8.360 nan 0.000 0.491 103 M N 0.039 119.704 119.600 0.108 0.000 2.486 103 M HA -0.031 4.449 4.480 0.000 0.000 0.264 103 M C 2.250 178.545 176.300 -0.009 0.000 1.125 103 M CA 0.403 55.755 55.300 0.088 0.000 1.144 103 M CB 0.036 32.755 32.600 0.198 0.000 1.353 103 M HN 0.033 nan 8.290 nan 0.000 0.466 104 Q N 1.505 121.311 119.800 0.010 0.000 2.142 104 Q HA -0.235 4.105 4.340 0.000 0.000 0.213 104 Q C 0.850 176.834 176.000 -0.028 0.000 1.004 104 Q CA 1.713 57.513 55.803 -0.004 0.000 0.883 104 Q CB -0.015 28.726 28.738 0.004 0.000 0.939 104 Q HN 0.505 nan 8.270 nan 0.000 0.413 105 N N 0.155 118.828 118.700 -0.046 0.000 2.270 105 N HA 0.031 4.771 4.740 0.000 0.000 0.198 105 N C -0.427 175.027 175.510 -0.093 0.000 1.117 105 N CA 0.139 53.156 53.050 -0.056 0.000 0.845 105 N CB 0.305 38.767 38.487 -0.042 0.000 0.980 105 N HN 0.056 nan 8.380 nan 0.000 0.486 106 R N 1.212 121.622 120.500 -0.150 0.000 2.543 106 R HA 0.152 4.492 4.340 0.000 0.000 0.277 106 R C 0.957 177.173 176.300 -0.140 0.000 1.074 106 R CA 0.108 56.067 56.100 -0.235 0.000 1.076 106 R CB 0.067 30.086 30.300 -0.468 0.000 0.993 106 R HN 0.159 nan 8.270 nan 0.000 0.459 107 T N -1.963 112.517 114.554 -0.124 0.000 2.948 107 T HA 0.267 4.617 4.350 0.000 0.000 0.285 107 T C 1.090 175.783 174.700 -0.012 0.000 1.019 107 T CA -0.802 61.280 62.100 -0.030 0.000 1.013 107 T CB 0.739 69.603 68.868 -0.006 0.000 1.117 107 T HN 0.442 nan 8.240 nan 0.000 0.533 108 F N 1.459 121.389 119.950 -0.033 0.000 2.134 108 F HA -0.045 4.482 4.527 0.000 0.000 0.299 108 F C 2.373 178.194 175.800 0.036 0.000 1.097 108 F CA 1.486 59.489 58.000 0.005 0.000 1.264 108 F CB -0.587 38.417 39.000 0.007 0.000 1.001 108 F HN 0.578 nan 8.300 nan 0.000 0.479 109 Q N 0.389 120.110 119.800 -0.131 0.000 2.224 109 Q HA -0.147 4.193 4.340 0.000 0.000 0.203 109 Q C 1.745 177.648 176.000 -0.163 0.000 0.970 109 Q CA 1.622 57.323 55.803 -0.170 0.000 0.865 109 Q CB -0.357 28.381 28.738 0.001 0.000 0.922 109 Q HN 0.414 nan 8.270 nan 0.000 0.445 110 D N -0.678 119.625 120.400 -0.161 0.000 2.103 110 D HA -0.103 4.537 4.640 0.000 0.000 0.199 110 D C 1.730 177.902 176.300 -0.214 0.000 0.978 110 D CA 0.786 54.678 54.000 -0.179 0.000 0.829 110 D CB -0.436 40.224 40.800 -0.234 0.000 0.981 110 D HN 0.233 nan 8.370 nan 0.000 0.464 111 C N 0.364 119.509 119.300 -0.258 0.000 2.388 111 C HA -0.202 4.258 4.460 0.000 0.000 0.277 111 C C 2.485 177.360 174.990 -0.192 0.000 1.210 111 C CA 0.400 59.305 59.018 -0.187 0.000 1.743 111 C CB -1.112 26.543 27.740 -0.142 0.000 2.047 111 C HN 0.338 nan 8.230 nan 0.000 0.458 112 Y N 1.790 121.876 120.300 -0.356 0.000 2.036 112 Y HA -0.231 4.319 4.550 0.000 0.000 0.273 112 Y C 2.855 178.649 175.900 -0.177 0.000 1.135 112 Y CA 2.394 60.307 58.100 -0.311 0.000 1.106 112 Y CB -0.579 37.574 38.460 -0.512 0.000 0.976 112 Y HN 0.267 nan 8.280 nan 0.000 0.483 113 S N -0.655 115.035 115.700 -0.017 0.000 2.383 113 S HA -0.180 4.290 4.470 0.000 0.000 0.229 113 S C 1.927 176.494 174.600 -0.056 0.000 1.030 113 S CA 1.194 59.386 58.200 -0.013 0.000 1.002 113 S CB -0.921 62.277 63.200 -0.004 0.000 0.829 113 S HN 0.645 nan 8.310 nan 0.000 0.467 114 G N 0.546 109.302 108.800 -0.074 0.000 3.088 114 G HA2 0.131 4.091 3.960 0.000 0.000 0.212 114 G HA3 0.131 4.091 3.960 0.000 0.000 0.212 114 G C 0.085 174.963 174.900 -0.037 0.000 1.173 114 G CA -0.486 44.588 45.100 -0.043 0.000 0.779 114 G HN 0.439 nan 8.290 nan 0.000 0.540 115 K N -0.498 119.837 120.400 -0.108 0.000 3.156 115 K HA -0.228 4.092 4.320 0.000 0.000 0.266 115 K C -0.116 176.440 176.600 -0.072 0.000 0.966 115 K CA -0.101 56.099 56.287 -0.144 0.000 0.719 115 K CB -1.537 30.874 32.500 -0.148 0.000 1.333 115 K HN 0.275 nan 8.250 nan 0.000 0.468 116 F N 1.088 120.906 119.950 -0.220 0.000 2.612 116 F HA -0.032 4.495 4.527 0.000 0.000 0.389 116 F C 1.310 176.949 175.800 -0.267 0.000 1.055 116 F CA 0.800 58.674 58.000 -0.210 0.000 1.232 116 F CB 0.177 39.057 39.000 -0.199 0.000 1.044 116 F HN 0.301 nan 8.300 nan 0.000 0.560 117 L N 3.985 124.793 121.223 -0.692 0.000 4.560 117 L HA -0.320 4.020 4.340 0.000 0.000 0.415 117 L C 1.541 178.216 176.870 -0.326 0.000 1.123 117 L CA 1.111 55.474 54.840 -0.795 0.000 0.991 117 L CB -2.023 39.350 42.059 -1.142 0.000 2.127 117 L HN 0.704 nan 8.230 nan 0.000 0.765 118 S N -1.488 114.044 115.700 -0.281 0.000 2.402 118 S HA -0.091 4.379 4.470 0.000 0.000 0.229 118 S C 1.308 175.760 174.600 -0.247 0.000 1.021 118 S CA 1.696 59.716 58.200 -0.300 0.000 0.974 118 S CB -0.266 62.661 63.200 -0.455 0.000 0.800 118 S HN 0.779 nan 8.310 nan 0.000 0.484 119 H N -1.951 117.188 119.070 0.116 0.000 2.539 119 H HA 0.118 4.674 4.556 0.000 0.000 0.269 119 H C 1.015 176.458 175.328 0.192 0.000 0.980 119 H CA -0.106 56.018 56.048 0.126 0.000 1.152 119 H CB 0.072 29.872 29.762 0.064 0.000 1.407 119 H HN 0.341 nan 8.280 nan 0.000 0.564 120 W N 1.703 122.998 121.300 -0.007 0.000 2.388 120 W HA -0.107 4.553 4.660 0.000 0.000 0.294 120 W C 0.896 177.421 176.519 0.010 0.000 1.212 120 W CA 1.539 58.869 57.345 -0.024 0.000 1.271 120 W CB -0.123 29.280 29.460 -0.095 0.000 1.126 120 W HN 0.331 nan 8.180 nan 0.000 0.535 121 D N -2.635 117.901 120.400 0.227 0.000 2.895 121 D HA -0.049 4.591 4.640 0.000 0.000 0.258 121 D C 1.465 177.834 176.300 0.115 0.000 1.311 121 D CA 0.005 54.084 54.000 0.132 0.000 0.843 121 D CB -1.402 39.458 40.800 0.100 0.000 1.055 121 D HN 0.261 nan 8.370 nan 0.000 0.486 122 H N 0.470 119.573 119.070 0.055 0.000 2.462 122 H HA 0.026 4.582 4.556 0.000 0.000 0.292 122 H C 1.674 177.018 175.328 0.027 0.000 1.049 122 H CA 0.506 56.583 56.048 0.049 0.000 1.334 122 H CB 0.323 30.120 29.762 0.058 0.000 1.404 122 H HN 0.352 nan 8.280 nan 0.000 0.544 123 I N 1.894 122.448 120.570 -0.026 0.000 2.423 123 I HA -0.244 3.926 4.170 0.000 0.000 0.254 123 I C 2.079 178.140 176.117 -0.094 0.000 1.151 123 I CA 1.835 63.096 61.300 -0.065 0.000 1.421 123 I CB -0.172 37.823 38.000 -0.009 0.000 1.079 123 I HN 0.354 nan 8.210 nan 0.000 0.431 124 T N -2.497 112.014 114.554 -0.071 0.000 3.118 124 T HA 0.002 4.352 4.350 0.000 0.000 0.260 124 T C 1.639 176.292 174.700 -0.079 0.000 1.139 124 T CA 0.257 62.326 62.100 -0.052 0.000 1.085 124 T CB -0.324 68.534 68.868 -0.018 0.000 0.934 124 T HN 0.417 nan 8.240 nan 0.000 0.518 125 R N 0.257 120.658 120.500 -0.166 0.000 2.334 125 R HA 0.305 4.645 4.340 0.000 0.000 0.216 125 R C -0.125 176.079 176.300 -0.160 0.000 0.905 125 R CA -0.258 55.745 56.100 -0.162 0.000 1.064 125 R CB 0.233 30.410 30.300 -0.205 0.000 1.046 125 R HN 0.374 nan 8.270 nan 0.000 0.508 126 I N 2.158 122.633 120.570 -0.158 0.000 2.416 126 I HA 0.009 4.179 4.170 0.000 0.000 0.288 126 I C 1.256 177.347 176.117 -0.043 0.000 1.051 126 I CA 0.078 61.323 61.300 -0.091 0.000 1.375 126 I CB 1.308 39.268 38.000 -0.065 0.000 1.407 126 I HN -0.123 nan 8.210 nan 0.000 0.516 127 K N 4.961 125.347 120.400 -0.023 0.000 2.103 127 K HA 0.013 4.333 4.320 0.000 0.000 0.204 127 K C 0.535 177.129 176.600 -0.010 0.000 1.052 127 K CA 0.748 57.028 56.287 -0.012 0.000 0.945 127 K CB 0.037 32.535 32.500 -0.004 0.000 0.722 127 K HN 0.485 nan 8.250 nan 0.000 0.443 128 K N 1.765 122.162 120.400 -0.005 0.000 2.258 128 K HA 0.132 4.452 4.320 0.000 0.000 0.264 128 K C -2.453 174.138 176.600 -0.016 0.000 1.007 128 K CA -1.742 54.539 56.287 -0.010 0.000 0.941 128 K CB 0.003 32.502 32.500 -0.002 0.000 0.966 128 K HN -0.135 nan 8.250 nan 0.000 0.480 129 P HA 0.031 nan 4.420 nan 0.000 0.271 129 P C -1.031 176.249 177.300 -0.034 0.000 1.218 129 P CA -0.214 62.868 63.100 -0.030 0.000 0.780 129 P CB 0.657 32.333 31.700 -0.040 0.000 0.901 130 V N 4.521 124.418 119.914 -0.029 0.000 2.531 130 V HA 0.426 4.546 4.120 0.000 0.000 0.301 130 V C 0.076 176.146 176.094 -0.040 0.000 1.034 130 V CA -0.438 61.849 62.300 -0.022 0.000 0.865 130 V CB 1.653 33.480 31.823 0.005 0.000 0.995 130 V HN 0.390 nan 8.190 nan 0.000 0.424 131 I N 3.571 124.103 120.570 -0.063 0.000 2.433 131 I HA 0.704 4.874 4.170 0.000 0.000 0.292 131 I C 0.334 176.421 176.117 -0.049 0.000 1.001 131 I CA -0.664 60.569 61.300 -0.111 0.000 1.119 131 I CB 1.983 39.843 38.000 -0.233 0.000 1.289 131 I HN 0.692 nan 8.210 nan 0.000 0.438 132 A N 5.201 128.001 122.820 -0.033 0.000 2.260 132 A HA 0.757 5.077 4.320 0.000 0.000 0.308 132 A C 0.060 177.646 177.584 0.002 0.000 1.254 132 A CA -0.458 51.585 52.037 0.010 0.000 0.874 132 A CB 0.689 19.623 19.000 -0.110 0.000 1.153 132 A HN 0.803 nan 8.150 nan 0.000 0.527 133 A N 3.396 126.275 122.820 0.098 0.000 2.582 133 A HA 0.538 4.858 4.320 0.000 0.000 0.336 133 A C -0.259 177.404 177.584 0.133 0.000 1.445 133 A CA -0.338 51.780 52.037 0.134 0.000 0.997 133 A CB -0.180 18.902 19.000 0.138 0.000 1.148 133 A HN 0.814 nan 8.150 nan 0.000 0.514 134 V N 3.935 123.847 119.914 -0.003 0.000 2.389 134 V HA 0.154 4.274 4.120 0.000 0.000 0.264 134 V C -0.029 176.062 176.094 -0.005 0.000 1.049 134 V CA -0.392 61.836 62.300 -0.121 0.000 0.932 134 V CB 0.305 31.921 31.823 -0.345 0.000 1.011 134 V HN 0.776 nan 8.190 nan 0.000 0.475 135 N N 3.618 122.357 118.700 0.065 0.000 2.372 135 N HA 0.642 5.382 4.740 0.000 0.000 0.291 135 N C 0.517 176.007 175.510 -0.033 0.000 1.024 135 N CA 1.024 54.087 53.050 0.021 0.000 0.873 135 N CB 2.059 40.581 38.487 0.058 0.000 1.206 135 N HN 0.890 nan 8.380 nan 0.000 0.486 136 G N 1.659 110.381 108.800 -0.130 0.000 2.528 136 G HA2 -0.308 3.652 3.960 0.000 0.000 0.262 136 G HA3 -0.308 3.652 3.960 0.000 0.000 0.262 136 G C -0.768 173.953 174.900 -0.298 0.000 1.200 136 G CA -0.150 44.802 45.100 -0.247 0.000 0.951 136 G HN 0.509 nan 8.290 nan 0.000 0.566 137 Y N 1.379 121.636 120.300 -0.072 0.000 2.442 137 Y HA 0.451 5.001 4.550 0.000 0.000 0.330 137 Y C 1.070 176.921 175.900 -0.082 0.000 1.129 137 Y CA 0.496 58.541 58.100 -0.091 0.000 1.365 137 Y CB 1.211 39.652 38.460 -0.031 0.000 1.233 137 Y HN 1.112 nan 8.280 nan 0.000 0.529 138 A N 6.176 128.983 122.820 -0.022 0.000 2.943 138 A HA 0.623 4.943 4.320 0.000 0.000 0.327 138 A C -1.096 176.529 177.584 0.068 0.000 1.141 138 A CA -0.551 51.481 52.037 -0.009 0.000 0.773 138 A CB -0.368 18.389 19.000 -0.405 0.000 1.143 138 A HN 0.718 nan 8.150 nan 0.000 0.463 139 L N 1.019 122.319 121.223 0.127 0.000 2.330 139 L HA 0.816 5.156 4.340 0.000 0.000 0.271 139 L C 1.358 178.301 176.870 0.122 0.000 1.013 139 L CA -0.281 54.628 54.840 0.114 0.000 0.816 139 L CB 1.437 43.533 42.059 0.063 0.000 1.287 139 L HN 0.880 nan 8.230 nan 0.000 0.435 140 G N 1.507 110.378 108.800 0.118 0.000 2.651 140 G HA2 -0.353 3.607 3.960 0.000 0.000 0.315 140 G HA3 -0.353 3.607 3.960 0.000 0.000 0.315 140 G C 0.921 175.935 174.900 0.190 0.000 1.258 140 G CA 0.491 45.668 45.100 0.129 0.000 1.002 140 G HN 1.059 nan 8.290 nan 0.000 0.551 141 G N 0.407 109.368 108.800 0.267 0.000 2.479 141 G HA2 0.180 4.140 3.960 0.000 0.000 0.220 141 G HA3 0.180 4.140 3.960 0.000 0.000 0.220 141 G C 1.748 176.767 174.900 0.198 0.000 1.115 141 G CA 1.905 47.268 45.100 0.438 0.000 0.757 141 G HN 1.698 nan 8.290 nan 0.000 0.560 142 G N -0.314 108.588 108.800 0.170 0.000 2.403 142 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 142 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 142 G C 1.899 176.976 174.900 0.296 0.000 1.154 142 G CA 1.180 46.411 45.100 0.220 0.000 0.784 142 G HN 0.467 nan 8.290 nan 0.000 0.538 143 C N 0.638 120.073 119.300 0.226 0.000 2.453 143 C HA 0.043 4.503 4.460 0.000 0.000 0.277 143 C C 2.789 177.889 174.990 0.184 0.000 1.262 143 C CA 1.499 60.657 59.018 0.234 0.000 1.718 143 C CB -0.836 27.043 27.740 0.232 0.000 2.031 143 C HN 0.608 nan 8.230 nan 0.000 0.480 144 E N 0.121 120.424 120.200 0.172 0.000 2.110 144 E HA -0.237 4.113 4.350 0.000 0.000 0.193 144 E C 1.932 178.606 176.600 0.124 0.000 0.988 144 E CA 1.358 57.844 56.400 0.143 0.000 0.804 144 E CB -0.335 29.482 29.700 0.196 0.000 0.745 144 E HN 0.612 nan 8.360 nan 0.000 0.458 145 L N 1.006 122.312 121.223 0.138 0.000 2.046 145 L HA -0.118 4.222 4.340 0.000 0.000 0.208 145 L C 2.225 179.196 176.870 0.168 0.000 1.077 145 L CA 2.006 56.916 54.840 0.115 0.000 0.747 145 L CB -0.581 41.529 42.059 0.086 0.000 0.896 145 L HN 0.037 nan 8.230 nan 0.000 0.432 146 A N -0.667 122.261 122.820 0.180 0.000 1.902 146 A HA -0.222 4.098 4.320 0.000 0.000 0.217 146 A C 2.265 179.847 177.584 -0.004 0.000 1.181 146 A CA 2.110 54.131 52.037 -0.027 0.000 0.623 146 A CB -0.588 18.269 19.000 -0.238 0.000 0.818 146 A HN 0.550 nan 8.150 nan 0.000 0.443 147 M N -1.365 118.245 119.600 0.018 0.000 2.374 147 M HA -0.025 4.455 4.480 0.000 0.000 0.264 147 M C 2.146 178.426 176.300 -0.034 0.000 1.067 147 M CA 1.093 56.377 55.300 -0.027 0.000 1.103 147 M CB -0.349 32.232 32.600 -0.032 0.000 1.402 147 M HN 0.413 nan 8.290 nan 0.000 0.444 148 M N -0.628 118.973 119.600 0.001 0.000 2.394 148 M HA -0.074 4.406 4.480 0.000 0.000 0.264 148 M C 0.759 177.055 176.300 -0.007 0.000 1.073 148 M CA 0.298 55.595 55.300 -0.006 0.000 1.111 148 M CB -0.257 32.354 32.600 0.017 0.000 1.401 148 M HN 0.267 nan 8.290 nan 0.000 0.448 149 C N 1.373 120.675 119.300 0.003 0.000 2.656 149 C HA -0.011 4.449 4.460 0.000 0.000 0.391 149 C C 1.739 176.721 174.990 -0.014 0.000 1.300 149 C CA -0.855 58.164 59.018 0.001 0.000 2.302 149 C CB 0.346 28.093 27.740 0.011 0.000 2.655 149 C HN 0.509 nan 8.230 nan 0.000 0.656 150 D N 0.500 120.892 120.400 -0.012 0.000 2.123 150 D HA 0.052 4.692 4.640 0.000 0.000 0.200 150 D C 0.339 176.637 176.300 -0.004 0.000 0.976 150 D CA 1.532 55.529 54.000 -0.004 0.000 0.831 150 D CB 0.186 40.983 40.800 -0.006 0.000 0.974 150 D HN 0.508 nan 8.370 nan 0.000 0.469 151 I N 0.586 121.142 120.570 -0.024 0.000 2.647 151 I HA 0.326 4.496 4.170 0.000 0.000 0.295 151 I C -0.633 175.474 176.117 -0.016 0.000 1.078 151 I CA -0.683 60.608 61.300 -0.015 0.000 1.048 151 I CB 3.006 40.967 38.000 -0.065 0.000 1.239 151 I HN -0.306 nan 8.210 nan 0.000 0.421 152 I N 5.185 125.788 120.570 0.055 0.000 2.418 152 I HA 0.351 4.521 4.170 0.000 0.000 0.287 152 I C -1.295 175.001 176.117 0.298 0.000 1.008 152 I CA -0.722 60.627 61.300 0.082 0.000 1.104 152 I CB 1.508 39.508 38.000 0.001 0.000 1.264 152 I HN 0.338 nan 8.210 nan 0.000 0.438 153 Y N 4.219 124.549 120.300 0.049 0.000 2.360 153 Y HA 0.717 5.267 4.550 0.000 0.000 0.337 153 Y C 0.312 176.281 175.900 0.115 0.000 1.039 153 Y CA -1.512 56.655 58.100 0.112 0.000 1.109 153 Y CB 2.087 40.669 38.460 0.202 0.000 1.201 153 Y HN 0.551 nan 8.280 nan 0.000 0.458 154 A N 1.881 124.835 122.820 0.224 0.000 2.355 154 A HA 0.749 5.069 4.320 0.000 0.000 0.317 154 A C 0.185 177.846 177.584 0.129 0.000 1.094 154 A CA -0.331 51.821 52.037 0.191 0.000 0.764 154 A CB 0.746 19.900 19.000 0.257 0.000 1.230 154 A HN 0.858 nan 8.150 nan 0.000 0.448 155 G N 0.060 108.922 108.800 0.103 0.000 2.569 155 G HA2 0.384 4.344 3.960 0.000 0.000 0.249 155 G HA3 0.384 4.344 3.960 0.000 0.000 0.249 155 G C 0.384 175.306 174.900 0.037 0.000 1.216 155 G CA -0.133 45.015 45.100 0.079 0.000 0.845 155 G HN 0.855 nan 8.290 nan 0.000 0.568 156 E N -0.105 120.111 120.200 0.026 0.000 2.209 156 E HA -0.104 4.246 4.350 0.000 0.000 0.196 156 E C 1.554 178.146 176.600 -0.013 0.000 0.993 156 E CA 0.829 57.230 56.400 0.002 0.000 0.819 156 E CB 0.147 29.848 29.700 0.001 0.000 0.745 156 E HN 0.263 nan 8.360 nan 0.000 0.477 157 K N -0.016 120.366 120.400 -0.029 0.000 2.410 157 K HA 0.232 4.552 4.320 0.000 0.000 0.200 157 K C 0.067 176.596 176.600 -0.118 0.000 1.023 157 K CA -0.062 56.184 56.287 -0.068 0.000 1.149 157 K CB 0.782 33.235 32.500 -0.078 0.000 0.859 157 K HN -0.001 nan 8.250 nan 0.000 0.514 158 A N 1.388 124.151 122.820 -0.094 0.000 2.425 158 A HA 0.200 4.520 4.320 0.000 0.000 0.242 158 A C -0.171 177.303 177.584 -0.183 0.000 1.077 158 A CA 0.207 52.132 52.037 -0.187 0.000 0.781 158 A CB 0.392 19.289 19.000 -0.171 0.000 1.020 158 A HN 0.275 nan 8.150 nan 0.000 0.494 159 Q N -0.308 119.290 119.800 -0.337 0.000 2.289 159 Q HA 0.548 4.888 4.340 0.000 0.000 0.270 159 Q C -1.932 173.897 176.000 -0.285 0.000 1.038 159 Q CA -0.185 55.524 55.803 -0.156 0.000 0.812 159 Q CB 2.224 30.919 28.738 -0.071 0.000 1.300 159 Q HN 0.658 nan 8.270 nan 0.000 0.427 160 F N 0.027 120.004 119.950 0.046 0.000 2.522 160 F HA 0.895 5.422 4.527 0.000 0.000 0.324 160 F C 0.707 176.543 175.800 0.061 0.000 1.077 160 F CA -0.460 57.569 58.000 0.048 0.000 0.944 160 F CB 2.556 41.560 39.000 0.007 0.000 1.175 160 F HN 0.591 nan 8.300 nan 0.000 0.468 161 G N 1.075 110.017 108.800 0.237 0.000 2.489 161 G HA2 0.453 4.413 3.960 0.000 0.000 0.291 161 G HA3 0.453 4.413 3.960 0.000 0.000 0.291 161 G C -2.197 172.779 174.900 0.125 0.000 1.487 161 G CA -0.808 44.386 45.100 0.156 0.000 0.795 161 G HN 0.287 nan 8.290 nan 0.000 0.513 162 Q N 0.830 120.685 119.800 0.092 0.000 2.798 162 Q HA 0.266 4.606 4.340 0.000 0.000 0.250 162 Q C -2.140 173.893 176.000 0.055 0.000 1.006 162 Q CA -1.622 54.226 55.803 0.075 0.000 0.759 162 Q CB 2.543 31.319 28.738 0.064 0.000 1.201 162 Q HN 0.481 nan 8.270 nan 0.000 0.486 163 P HA -0.011 nan 4.420 nan 0.000 0.249 163 P C 0.358 177.674 177.300 0.027 0.000 1.241 163 P CA 0.312 63.431 63.100 0.031 0.000 0.781 163 P CB 0.627 32.338 31.700 0.018 0.000 1.088 164 E N 0.236 120.455 120.200 0.032 0.000 2.130 164 E HA -0.187 4.163 4.350 0.000 0.000 0.196 164 E C 1.761 178.373 176.600 0.021 0.000 0.998 164 E CA 0.943 57.359 56.400 0.026 0.000 0.806 164 E CB -0.924 28.791 29.700 0.025 0.000 0.738 164 E HN 0.202 nan 8.360 nan 0.000 0.459 165 I N 0.288 120.871 120.570 0.021 0.000 2.361 165 I HA -0.199 3.971 4.170 0.000 0.000 0.251 165 I C 1.554 177.680 176.117 0.015 0.000 1.133 165 I CA 1.189 62.499 61.300 0.018 0.000 1.413 165 I CB 0.027 38.038 38.000 0.018 0.000 1.073 165 I HN 0.103 nan 8.210 nan 0.000 0.424 166 L N -0.521 120.711 121.223 0.015 0.000 2.362 166 L HA -0.103 4.237 4.340 0.000 0.000 0.219 166 L C 1.664 178.540 176.870 0.010 0.000 1.134 166 L CA 0.715 55.562 54.840 0.011 0.000 0.807 166 L CB -0.482 41.582 42.059 0.009 0.000 0.927 166 L HN 0.242 nan 8.230 nan 0.000 0.447 167 L N -0.536 120.694 121.223 0.013 0.000 2.667 167 L HA 0.292 4.632 4.340 0.000 0.000 0.232 167 L C 1.267 178.146 176.870 0.015 0.000 1.138 167 L CA 0.209 55.057 54.840 0.013 0.000 0.921 167 L CB 0.004 42.073 42.059 0.017 0.000 1.180 167 L HN 0.369 nan 8.230 nan 0.000 0.487 168 G N 0.634 109.443 108.800 0.014 0.000 2.160 168 G HA2 -0.275 3.685 3.960 0.000 0.000 0.251 168 G HA3 -0.275 3.685 3.960 0.000 0.000 0.251 168 G C 0.203 175.115 174.900 0.019 0.000 1.008 168 G CA 0.692 45.800 45.100 0.014 0.000 0.724 168 G HN 0.357 nan 8.290 nan 0.000 0.514 169 T N -0.840 113.726 114.554 0.020 0.000 2.716 169 T HA 0.770 5.120 4.350 0.000 0.000 0.286 169 T C 0.088 174.799 174.700 0.019 0.000 1.052 169 T CA -0.082 62.033 62.100 0.024 0.000 1.024 169 T CB 1.494 70.378 68.868 0.028 0.000 1.349 169 T HN 1.173 nan 8.240 nan 0.000 0.525 170 I N -0.724 119.857 120.570 0.017 0.000 3.170 170 I HA 0.794 4.964 4.170 0.000 0.000 0.312 170 I C -2.864 173.256 176.117 0.005 0.000 1.085 170 I CA -3.222 58.087 61.300 0.014 0.000 0.999 170 I CB 1.901 39.910 38.000 0.015 0.000 1.233 170 I HN 0.345 nan 8.210 nan 0.000 0.467 171 P HA 0.207 nan 4.420 nan 0.000 0.268 171 P C 0.149 177.436 177.300 -0.021 0.000 1.204 171 P CA 0.039 63.143 63.100 0.007 0.000 0.768 171 P CB 0.882 32.597 31.700 0.026 0.000 0.842 172 G N 1.692 110.452 108.800 -0.066 0.000 3.519 172 G HA2 0.383 4.343 3.960 0.000 0.000 0.269 172 G HA3 0.383 4.343 3.960 0.000 0.000 0.269 172 G C 0.384 175.206 174.900 -0.131 0.000 1.028 172 G CA 0.060 45.087 45.100 -0.121 0.000 0.809 172 G HN 0.583 nan 8.290 nan 0.000 0.521 173 A N -0.320 122.485 122.820 -0.025 0.000 2.992 173 A HA 0.595 4.915 4.320 0.000 0.000 0.263 173 A C 1.219 178.851 177.584 0.080 0.000 0.928 173 A CA 0.549 52.628 52.037 0.069 0.000 1.061 173 A CB -0.370 18.809 19.000 0.298 0.000 1.173 173 A HN 1.439 nan 8.150 nan 0.000 0.482 174 G N -1.075 107.743 108.800 0.030 0.000 2.175 174 G HA2 -0.143 3.817 3.960 0.000 0.000 0.244 174 G HA3 -0.143 3.817 3.960 0.000 0.000 0.244 174 G C 1.272 176.178 174.900 0.011 0.000 0.982 174 G CA 0.564 45.671 45.100 0.012 0.000 0.641 174 G HN 1.545 nan 8.290 nan 0.000 0.527 175 G N 0.171 108.990 108.800 0.032 0.000 2.471 175 G HA2 0.134 4.094 3.960 0.000 0.000 0.219 175 G HA3 0.134 4.094 3.960 0.000 0.000 0.219 175 G C 1.682 176.591 174.900 0.016 0.000 1.125 175 G CA 2.246 47.367 45.100 0.034 0.000 0.775 175 G HN 1.461 nan 8.290 nan 0.000 0.548 176 T N -3.446 111.113 114.554 0.008 0.000 3.060 176 T HA 0.205 4.555 4.350 0.000 0.000 0.249 176 T C 1.928 176.624 174.700 -0.006 0.000 1.079 176 T CA 0.422 62.524 62.100 0.004 0.000 1.013 176 T CB 0.352 69.224 68.868 0.007 0.000 0.975 176 T HN 0.127 nan 8.240 nan 0.000 0.518 177 Q N 1.242 121.032 119.800 -0.017 0.000 2.514 177 Q HA 0.332 4.672 4.340 0.000 0.000 0.208 177 Q C 2.479 178.436 176.000 -0.072 0.000 0.938 177 Q CA 0.548 56.331 55.803 -0.034 0.000 0.892 177 Q CB -0.072 28.647 28.738 -0.032 0.000 1.050 177 Q HN 0.452 nan 8.270 nan 0.000 0.595 178 R N 0.549 120.991 120.500 -0.096 0.000 2.115 178 R HA -0.030 4.310 4.340 0.000 0.000 0.226 178 R C 2.278 178.506 176.300 -0.120 0.000 1.100 178 R CA 0.591 56.594 56.100 -0.162 0.000 0.980 178 R CB -0.232 29.974 30.300 -0.156 0.000 0.875 178 R HN 0.070 nan 8.270 nan 0.000 0.445 179 L N 0.833 122.016 121.223 -0.068 0.000 2.005 179 L HA -0.132 4.208 4.340 0.000 0.000 0.207 179 L C 1.914 178.757 176.870 -0.045 0.000 1.072 179 L CA 2.019 56.828 54.840 -0.052 0.000 0.744 179 L CB -0.835 41.213 42.059 -0.019 0.000 0.895 179 L HN 0.042 nan 8.230 nan 0.000 0.433 180 T N -0.179 114.357 114.554 -0.030 0.000 2.665 180 T HA -0.240 4.110 4.350 0.000 0.000 0.268 180 T C 1.974 176.668 174.700 -0.010 0.000 1.035 180 T CA 1.951 64.042 62.100 -0.015 0.000 1.151 180 T CB -0.349 68.516 68.868 -0.006 0.000 0.862 180 T HN 0.353 nan 8.240 nan 0.000 0.438 181 R N 0.833 121.321 120.500 -0.020 0.000 2.120 181 R HA 0.094 4.434 4.340 0.000 0.000 0.234 181 R C 2.678 178.994 176.300 0.026 0.000 1.123 181 R CA 1.177 57.288 56.100 0.018 0.000 0.975 181 R CB -0.297 29.995 30.300 -0.014 0.000 0.866 181 R HN 0.399 nan 8.270 nan 0.000 0.446 182 A N -0.083 122.719 122.820 -0.030 0.000 1.943 182 A HA 0.036 4.356 4.320 0.000 0.000 0.213 182 A C 2.013 179.580 177.584 -0.029 0.000 1.181 182 A CA 0.579 52.600 52.037 -0.026 0.000 0.653 182 A CB 0.252 19.206 19.000 -0.077 0.000 0.833 182 A HN 0.116 nan 8.150 nan 0.000 0.451 183 V N -1.125 118.767 119.914 -0.037 0.000 3.565 183 V HA 0.412 4.532 4.120 0.000 0.000 0.260 183 V C 1.053 177.136 176.094 -0.018 0.000 1.231 183 V CA 1.066 63.344 62.300 -0.036 0.000 1.100 183 V CB -0.288 31.505 31.823 -0.050 0.000 0.807 183 V HN 1.141 nan 8.190 nan 0.000 0.454 184 G N 0.226 109.021 108.800 -0.008 0.000 2.675 184 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 184 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 184 G C 0.262 175.162 174.900 -0.001 0.000 1.215 184 G CA 0.158 45.257 45.100 -0.001 0.000 0.777 184 G HN 0.151 nan 8.290 nan 0.000 0.638 185 K N 0.131 120.533 120.400 0.003 0.000 2.032 185 K HA -0.103 4.217 4.320 0.000 0.000 0.209 185 K C 2.831 179.433 176.600 0.003 0.000 1.048 185 K CA 2.370 58.659 56.287 0.004 0.000 0.927 185 K CB -0.338 32.166 32.500 0.006 0.000 0.712 185 K HN 0.615 nan 8.250 nan 0.000 0.441 186 S N 0.568 116.269 115.700 0.002 0.000 2.359 186 S HA -0.162 4.308 4.470 0.000 0.000 0.224 186 S C 1.921 176.523 174.600 0.003 0.000 1.035 186 S CA 1.328 59.529 58.200 0.003 0.000 1.018 186 S CB -0.310 62.891 63.200 0.001 0.000 0.876 186 S HN 0.351 nan 8.310 nan 0.000 0.448 187 L N 1.601 122.824 121.223 0.000 0.000 2.093 187 L HA 0.220 4.560 4.340 0.000 0.000 0.208 187 L C 2.516 179.389 176.870 0.004 0.000 1.085 187 L CA 1.886 56.727 54.840 0.001 0.000 0.755 187 L CB -1.268 40.788 42.059 -0.006 0.000 0.904 187 L HN 0.351 nan 8.230 nan 0.000 0.435 188 A N -0.847 121.974 122.820 0.001 0.000 1.877 188 A HA -0.218 4.102 4.320 0.000 0.000 0.216 188 A C 2.229 179.819 177.584 0.010 0.000 1.186 188 A CA 2.071 54.111 52.037 0.004 0.000 0.620 188 A CB -0.534 18.466 19.000 -0.000 0.000 0.822 188 A HN 0.422 nan 8.150 nan 0.000 0.443 189 M N -0.676 118.929 119.600 0.008 0.000 2.080 189 M HA -0.183 4.297 4.480 0.000 0.000 0.260 189 M C 2.107 178.415 176.300 0.013 0.000 1.068 189 M CA 2.086 57.392 55.300 0.010 0.000 1.109 189 M CB -1.325 31.280 32.600 0.008 0.000 1.342 189 M HN 0.718 nan 8.290 nan 0.000 0.405 190 E N -0.028 120.180 120.200 0.013 0.000 2.058 190 E HA -0.206 4.144 4.350 0.000 0.000 0.194 190 E C 2.048 178.661 176.600 0.021 0.000 0.997 190 E CA 1.406 57.815 56.400 0.015 0.000 0.801 190 E CB 0.007 29.715 29.700 0.014 0.000 0.746 190 E HN 0.451 nan 8.360 nan 0.000 0.450 191 M N -0.143 119.471 119.600 0.024 0.000 2.099 191 M HA -0.142 4.338 4.480 0.000 0.000 0.262 191 M C 2.306 178.626 176.300 0.034 0.000 1.067 191 M CA 1.030 56.350 55.300 0.034 0.000 1.124 191 M CB 0.081 32.704 32.600 0.039 0.000 1.353 191 M HN 0.075 nan 8.290 nan 0.000 0.410 192 V N 0.472 120.403 119.914 0.028 0.000 2.548 192 V HA -0.186 3.934 4.120 0.000 0.000 0.249 192 V C 2.097 178.204 176.094 0.022 0.000 1.055 192 V CA 1.336 63.651 62.300 0.026 0.000 1.065 192 V CB -0.447 31.389 31.823 0.021 0.000 0.681 192 V HN 0.464 nan 8.190 nan 0.000 0.462 193 L N 0.137 121.371 121.223 0.019 0.000 2.307 193 L HA -0.017 4.323 4.340 0.000 0.000 0.211 193 L C 2.495 179.375 176.870 0.017 0.000 1.099 193 L CA 1.636 56.486 54.840 0.016 0.000 0.816 193 L CB -0.589 41.478 42.059 0.013 0.000 0.952 193 L HN 0.557 nan 8.230 nan 0.000 0.455 194 T N -4.818 109.748 114.554 0.020 0.000 3.023 194 T HA 0.218 4.568 4.350 0.000 0.000 0.249 194 T C 1.523 176.237 174.700 0.024 0.000 1.050 194 T CA 0.654 62.766 62.100 0.020 0.000 1.088 194 T CB 0.788 69.668 68.868 0.021 0.000 0.946 194 T HN 0.349 nan 8.240 nan 0.000 0.480 195 G N 1.607 110.424 108.800 0.029 0.000 2.176 195 G HA2 -0.191 3.769 3.960 0.000 0.000 0.253 195 G HA3 -0.191 3.769 3.960 0.000 0.000 0.253 195 G C -0.358 174.567 174.900 0.041 0.000 0.979 195 G CA 0.031 45.151 45.100 0.033 0.000 0.641 195 G HN 0.603 nan 8.290 nan 0.000 0.530 196 D N 0.529 120.954 120.400 0.041 0.000 2.423 196 D HA 0.380 5.020 4.640 0.000 0.000 0.238 196 D C 1.174 177.514 176.300 0.067 0.000 1.142 196 D CA 0.238 54.267 54.000 0.049 0.000 0.884 196 D CB 0.519 41.343 40.800 0.041 0.000 1.199 196 D HN 0.419 nan 8.370 nan 0.000 0.438 197 R N 0.849 121.396 120.500 0.079 0.000 2.500 197 R HA 0.613 4.953 4.340 0.000 0.000 0.277 197 R C 0.190 176.550 176.300 0.099 0.000 1.026 197 R CA -0.738 55.426 56.100 0.107 0.000 1.058 197 R CB 1.127 31.503 30.300 0.126 0.000 1.078 197 R HN 0.484 nan 8.270 nan 0.000 0.509 198 I N -1.989 118.659 120.570 0.130 0.000 2.740 198 I HA 0.491 4.661 4.170 0.000 0.000 0.303 198 I C 0.191 176.397 176.117 0.149 0.000 1.044 198 I CA -0.927 60.441 61.300 0.113 0.000 1.064 198 I CB 2.222 40.278 38.000 0.094 0.000 1.249 198 I HN 0.597 nan 8.210 nan 0.000 0.433 199 S N 3.512 119.275 115.700 0.104 0.000 2.661 199 S HA 0.537 5.007 4.470 0.000 0.000 0.265 199 S C 1.268 175.959 174.600 0.152 0.000 1.225 199 S CA -0.115 58.144 58.200 0.098 0.000 0.986 199 S CB 1.369 64.596 63.200 0.046 0.000 1.008 199 S HN 0.979 nan 8.310 nan 0.000 0.565 200 A N 0.302 123.199 122.820 0.129 0.000 1.902 200 A HA -0.124 4.196 4.320 0.000 0.000 0.217 200 A C 2.343 179.957 177.584 0.050 0.000 1.181 200 A CA 1.666 53.794 52.037 0.152 0.000 0.623 200 A CB -1.198 17.854 19.000 0.086 0.000 0.818 200 A HN 0.882 nan 8.150 nan 0.000 0.443 201 Q N -0.552 119.258 119.800 0.016 0.000 2.079 201 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 201 Q C 1.447 177.433 176.000 -0.023 0.000 0.974 201 Q CA 1.412 57.204 55.803 -0.018 0.000 0.840 201 Q CB -0.214 28.511 28.738 -0.021 0.000 0.898 201 Q HN 0.603 nan 8.270 nan 0.000 0.430 202 D N 0.422 120.819 120.400 -0.004 0.000 2.144 202 D HA -0.122 4.518 4.640 0.000 0.000 0.199 202 D C 1.703 177.975 176.300 -0.047 0.000 0.984 202 D CA 1.223 55.215 54.000 -0.014 0.000 0.834 202 D CB -0.110 40.695 40.800 0.009 0.000 0.955 202 D HN 0.249 nan 8.370 nan 0.000 0.465 203 A N 0.882 123.664 122.820 -0.062 0.000 1.930 203 A HA -0.177 4.143 4.320 0.000 0.000 0.217 203 A C 2.100 179.579 177.584 -0.174 0.000 1.175 203 A CA 1.445 53.369 52.037 -0.188 0.000 0.627 203 A CB -0.339 18.439 19.000 -0.371 0.000 0.815 203 A HN 0.128 nan 8.150 nan 0.000 0.443 204 K N -0.621 119.708 120.400 -0.118 0.000 2.031 204 K HA -0.152 4.168 4.320 0.000 0.000 0.205 204 K C 2.305 178.853 176.600 -0.088 0.000 1.049 204 K CA 1.351 57.572 56.287 -0.110 0.000 0.939 204 K CB -0.225 32.211 32.500 -0.107 0.000 0.717 204 K HN 0.582 nan 8.250 nan 0.000 0.438 205 Q N 0.011 119.768 119.800 -0.071 0.000 2.112 205 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 205 Q C 1.626 177.593 176.000 -0.054 0.000 0.987 205 Q CA 1.764 57.534 55.803 -0.056 0.000 0.858 205 Q CB -0.140 28.572 28.738 -0.043 0.000 0.905 205 Q HN 0.429 nan 8.270 nan 0.000 0.420 206 A N -0.707 122.075 122.820 -0.064 0.000 2.167 206 A HA 0.218 4.538 4.320 0.000 0.000 0.214 206 A C 1.491 179.034 177.584 -0.067 0.000 1.151 206 A CA 1.003 53.004 52.037 -0.061 0.000 0.735 206 A CB -0.292 18.668 19.000 -0.066 0.000 0.802 206 A HN 0.654 nan 8.150 nan 0.000 0.467 207 G N -1.658 107.094 108.800 -0.081 0.000 2.141 207 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 207 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 207 G C 0.719 175.559 174.900 -0.099 0.000 0.982 207 G CA 0.545 45.602 45.100 -0.071 0.000 0.662 207 G HN 0.809 nan 8.290 nan 0.000 0.527 208 L N 0.515 121.639 121.223 -0.165 0.000 2.109 208 L HA 0.482 4.822 4.340 0.000 0.000 0.207 208 L C 1.482 178.203 176.870 -0.248 0.000 1.086 208 L CA 2.162 56.857 54.840 -0.241 0.000 0.760 208 L CB 0.134 41.962 42.059 -0.384 0.000 0.910 208 L HN 0.937 nan 8.230 nan 0.000 0.437 209 V N -3.257 116.519 119.914 -0.229 0.000 2.823 209 V HA 0.569 4.689 4.120 0.000 0.000 0.312 209 V C 0.694 176.743 176.094 -0.074 0.000 1.072 209 V CA 0.112 62.329 62.300 -0.138 0.000 0.937 209 V CB 1.421 33.157 31.823 -0.145 0.000 1.013 209 V HN 0.209 nan 8.190 nan 0.000 0.430 210 S N 1.125 116.825 115.700 -0.000 0.000 2.517 210 S HA 0.411 4.881 4.470 0.000 0.000 0.214 210 S C 0.364 174.886 174.600 -0.130 0.000 0.991 210 S CA -0.043 58.145 58.200 -0.022 0.000 0.906 210 S CB -0.105 63.130 63.200 0.059 0.000 0.789 210 S HN 0.789 nan 8.310 nan 0.000 0.513 211 K N 0.464 120.724 120.400 -0.233 0.000 2.523 211 K HA 0.641 4.961 4.320 0.000 0.000 0.257 211 K C -1.910 174.371 176.600 -0.531 0.000 0.932 211 K CA -0.451 55.502 56.287 -0.557 0.000 0.812 211 K CB 1.869 33.727 32.500 -1.069 0.000 1.326 211 K HN 0.180 nan 8.250 nan 0.000 0.433 212 I N 3.928 124.119 120.570 -0.631 0.000 2.433 212 I HA 0.500 4.670 4.170 0.000 0.000 0.292 212 I C -0.961 174.759 176.117 -0.662 0.000 1.001 212 I CA -0.764 60.283 61.300 -0.421 0.000 1.119 212 I CB 1.010 38.871 38.000 -0.233 0.000 1.289 212 I HN 0.408 nan 8.210 nan 0.000 0.438 213 F N 5.571 125.478 119.950 -0.071 0.000 2.603 213 F HA 0.545 5.072 4.527 0.000 0.000 0.317 213 F C -2.357 173.433 175.800 -0.016 0.000 1.066 213 F CA -2.507 55.464 58.000 -0.048 0.000 0.941 213 F CB 1.511 40.490 39.000 -0.034 0.000 1.291 213 F HN 0.160 nan 8.300 nan 0.000 0.472 214 P HA 0.032 nan 4.420 nan 0.000 0.267 214 P C 0.888 178.251 177.300 0.105 0.000 1.200 214 P CA 0.176 63.344 63.100 0.114 0.000 0.772 214 P CB 0.620 32.377 31.700 0.095 0.000 0.855 215 V N 2.910 122.862 119.914 0.064 0.000 2.317 215 V HA -0.290 3.830 4.120 0.000 0.000 0.251 215 V C 2.195 178.319 176.094 0.049 0.000 1.065 215 V CA 2.290 64.620 62.300 0.050 0.000 1.049 215 V CB -1.115 30.721 31.823 0.023 0.000 0.651 215 V HN 0.699 nan 8.190 nan 0.000 0.450 216 E N 1.012 121.236 120.200 0.041 0.000 2.152 216 E HA -0.172 4.178 4.350 0.000 0.000 0.192 216 E C 2.005 178.619 176.600 0.023 0.000 0.983 216 E CA 1.786 58.203 56.400 0.029 0.000 0.818 216 E CB -0.790 28.923 29.700 0.022 0.000 0.758 216 E HN 0.750 nan 8.360 nan 0.000 0.467 217 T N -1.344 113.227 114.554 0.028 0.000 3.060 217 T HA 0.144 4.494 4.350 0.000 0.000 0.249 217 T C 1.818 176.491 174.700 -0.045 0.000 1.079 217 T CA 0.113 62.205 62.100 -0.013 0.000 1.013 217 T CB -0.107 68.748 68.868 -0.022 0.000 0.975 217 T HN 0.035 nan 8.240 nan 0.000 0.518 218 L N 2.145 123.392 121.223 0.040 0.000 1.978 218 L HA -0.100 4.240 4.340 0.000 0.000 0.218 218 L C 2.458 179.357 176.870 0.049 0.000 1.075 218 L CA 1.892 56.788 54.840 0.093 0.000 0.767 218 L CB -0.888 41.268 42.059 0.162 0.000 0.890 218 L HN 0.185 nan 8.230 nan 0.000 0.434 219 V N -0.279 119.661 119.914 0.043 0.000 2.490 219 V HA -0.281 3.839 4.120 0.000 0.000 0.250 219 V C 2.567 178.650 176.094 -0.019 0.000 1.061 219 V CA 1.934 64.251 62.300 0.029 0.000 1.064 219 V CB -0.790 31.053 31.823 0.033 0.000 0.670 219 V HN 0.631 nan 8.190 nan 0.000 0.461 220 E N 0.078 120.251 120.200 -0.046 0.000 2.051 220 E HA -0.239 4.111 4.350 0.000 0.000 0.192 220 E C 2.246 178.774 176.600 -0.119 0.000 0.991 220 E CA 1.317 57.674 56.400 -0.072 0.000 0.799 220 E CB -0.014 29.642 29.700 -0.074 0.000 0.748 220 E HN 0.567 nan 8.360 nan 0.000 0.449 221 E N 0.201 120.269 120.200 -0.220 0.000 2.077 221 E HA -0.182 4.168 4.350 0.000 0.000 0.193 221 E C 1.944 178.495 176.600 -0.083 0.000 0.989 221 E CA 1.060 57.234 56.400 -0.377 0.000 0.800 221 E CB -0.247 28.764 29.700 -1.148 0.000 0.746 221 E HN 0.367 nan 8.360 nan 0.000 0.452 222 A N 0.935 123.762 122.820 0.011 0.000 1.969 222 A HA -0.095 4.225 4.320 0.000 0.000 0.218 222 A C 2.280 179.794 177.584 -0.116 0.000 1.169 222 A CA 0.789 52.779 52.037 -0.078 0.000 0.635 222 A CB -0.507 18.451 19.000 -0.069 0.000 0.810 222 A HN 0.150 nan 8.150 nan 0.000 0.445 223 I N -0.583 119.941 120.570 -0.077 0.000 2.315 223 I HA -0.278 3.892 4.170 0.000 0.000 0.248 223 I C 2.735 178.812 176.117 -0.066 0.000 1.117 223 I CA 1.154 62.409 61.300 -0.076 0.000 1.404 223 I CB -0.297 37.667 38.000 -0.061 0.000 1.071 223 I HN 0.429 nan 8.210 nan 0.000 0.419 224 Q N -0.435 119.332 119.800 -0.055 0.000 2.084 224 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 224 Q C 2.540 178.532 176.000 -0.013 0.000 0.978 224 Q CA 1.955 57.738 55.803 -0.033 0.000 0.844 224 Q CB -0.415 28.302 28.738 -0.036 0.000 0.898 224 Q HN 0.638 nan 8.270 nan 0.000 0.426 225 C N 0.331 119.628 119.300 -0.004 0.000 2.429 225 C HA -0.040 4.420 4.460 0.000 0.000 0.277 225 C C 2.788 177.745 174.990 -0.055 0.000 1.262 225 C CA 1.030 60.048 59.018 -0.000 0.000 1.733 225 C CB -0.961 26.764 27.740 -0.025 0.000 2.010 225 C HN 0.571 nan 8.230 nan 0.000 0.483 226 A N -0.511 122.252 122.820 -0.094 0.000 2.067 226 A HA -0.125 4.195 4.320 0.000 0.000 0.219 226 A C 2.155 179.700 177.584 -0.065 0.000 1.158 226 A CA 1.638 53.618 52.037 -0.094 0.000 0.661 226 A CB -0.686 18.244 19.000 -0.117 0.000 0.801 226 A HN 0.804 nan 8.150 nan 0.000 0.452 227 E N 0.099 120.270 120.200 -0.048 0.000 2.028 227 E HA -0.181 4.169 4.350 0.000 0.000 0.191 227 E C 1.919 178.513 176.600 -0.010 0.000 0.988 227 E CA 1.269 57.650 56.400 -0.030 0.000 0.799 227 E CB -0.085 29.602 29.700 -0.022 0.000 0.755 227 E HN 0.602 nan 8.360 nan 0.000 0.447 228 K N 0.344 120.745 120.400 0.001 0.000 2.044 228 K HA -0.190 4.130 4.320 0.000 0.000 0.210 228 K C 2.186 178.792 176.600 0.009 0.000 1.049 228 K CA 1.620 57.918 56.287 0.018 0.000 0.927 228 K CB -0.259 32.258 32.500 0.029 0.000 0.713 228 K HN 0.210 nan 8.250 nan 0.000 0.443 229 I N 0.886 121.449 120.570 -0.011 0.000 2.226 229 I HA -0.254 3.916 4.170 0.000 0.000 0.245 229 I C 2.412 178.510 176.117 -0.031 0.000 1.100 229 I CA 1.086 62.370 61.300 -0.027 0.000 1.374 229 I CB -0.367 37.608 38.000 -0.041 0.000 1.057 229 I HN 0.162 nan 8.210 nan 0.000 0.413 230 A N 0.704 123.507 122.820 -0.028 0.000 2.121 230 A HA -0.140 4.180 4.320 0.000 0.000 0.218 230 A C 1.895 179.484 177.584 0.009 0.000 1.154 230 A CA 1.305 53.328 52.037 -0.023 0.000 0.679 230 A CB -0.540 18.439 19.000 -0.035 0.000 0.795 230 A HN 0.409 nan 8.150 nan 0.000 0.458 231 N N 0.912 119.630 118.700 0.030 0.000 2.270 231 N HA -0.049 4.691 4.740 0.000 0.000 0.181 231 N C 0.350 175.952 175.510 0.154 0.000 1.016 231 N CA 0.484 53.588 53.050 0.090 0.000 0.870 231 N CB -0.309 38.234 38.487 0.094 0.000 0.979 231 N HN 0.488 nan 8.380 nan 0.000 0.431 232 N N 0.237 118.954 118.700 0.028 0.000 2.327 232 N HA -0.019 4.721 4.740 0.000 0.000 0.257 232 N C 0.085 175.393 175.510 -0.336 0.000 1.281 232 N CA -0.077 52.855 53.050 -0.197 0.000 0.942 232 N CB 0.226 38.570 38.487 -0.239 0.000 1.199 232 N HN -0.076 nan 8.380 nan 0.000 0.532 233 S N -0.288 114.933 115.700 -0.797 0.000 2.533 233 S HA 0.035 4.505 4.470 0.000 0.000 0.282 233 S C 1.134 175.604 174.600 -0.216 0.000 1.304 233 S CA -0.232 57.697 58.200 -0.452 0.000 1.063 233 S CB 0.251 63.124 63.200 -0.546 0.000 0.881 233 S HN 0.329 nan 8.310 nan 0.000 0.493 234 K N 3.985 124.329 120.400 -0.093 0.000 2.057 234 K HA -0.053 4.267 4.320 0.000 0.000 0.206 234 K C 1.868 178.436 176.600 -0.053 0.000 1.050 234 K CA 1.472 57.725 56.287 -0.058 0.000 0.935 234 K CB -0.234 32.255 32.500 -0.018 0.000 0.715 234 K HN 0.767 nan 8.250 nan 0.000 0.439 235 I N 1.074 121.620 120.570 -0.039 0.000 2.286 235 I HA -0.255 3.915 4.170 0.000 0.000 0.248 235 I C 1.608 177.695 176.117 -0.050 0.000 1.115 235 I CA 1.095 62.380 61.300 -0.025 0.000 1.392 235 I CB 0.128 38.131 38.000 0.005 0.000 1.065 235 I HN 0.074 nan 8.210 nan 0.000 0.418 236 I N 0.100 120.611 120.570 -0.098 0.000 2.286 236 I HA -0.153 4.017 4.170 0.000 0.000 0.245 236 I C 2.631 178.694 176.117 -0.090 0.000 1.104 236 I CA 1.094 62.329 61.300 -0.108 0.000 1.397 236 I CB -1.386 36.503 38.000 -0.185 0.000 1.072 236 I HN 0.099 nan 8.210 nan 0.000 0.417 237 V N 1.617 121.465 119.914 -0.109 0.000 2.392 237 V HA -0.258 3.862 4.120 0.000 0.000 0.249 237 V C 2.813 178.879 176.094 -0.046 0.000 1.059 237 V CA 1.819 64.071 62.300 -0.080 0.000 1.051 237 V CB -1.017 30.756 31.823 -0.085 0.000 0.658 237 V HN 0.455 nan 8.190 nan 0.000 0.455 238 A N -0.963 121.834 122.820 -0.038 0.000 1.930 238 A HA -0.186 4.134 4.320 0.000 0.000 0.217 238 A C 2.217 179.794 177.584 -0.012 0.000 1.175 238 A CA 1.927 53.952 52.037 -0.020 0.000 0.627 238 A CB -0.398 18.594 19.000 -0.013 0.000 0.815 238 A HN 0.497 nan 8.150 nan 0.000 0.443 239 M N -0.650 118.942 119.600 -0.013 0.000 2.132 239 M HA -0.102 4.378 4.480 0.000 0.000 0.263 239 M C 2.562 178.864 176.300 0.002 0.000 1.065 239 M CA 1.363 56.663 55.300 -0.001 0.000 1.122 239 M CB -0.377 32.224 32.600 0.003 0.000 1.365 239 M HN 0.471 nan 8.290 nan 0.000 0.411 240 A N 0.669 123.485 122.820 -0.007 0.000 1.877 240 A HA -0.222 4.098 4.320 0.000 0.000 0.216 240 A C 2.129 179.711 177.584 -0.003 0.000 1.186 240 A CA 2.107 54.141 52.037 -0.005 0.000 0.620 240 A CB -0.706 18.284 19.000 -0.017 0.000 0.822 240 A HN 0.488 nan 8.150 nan 0.000 0.443 241 K N -0.222 120.176 120.400 -0.004 0.000 2.057 241 K HA -0.197 4.123 4.320 0.000 0.000 0.207 241 K C 1.948 178.557 176.600 0.016 0.000 1.049 241 K CA 1.774 58.064 56.287 0.006 0.000 0.931 241 K CB -0.191 32.309 32.500 -0.000 0.000 0.714 241 K HN 0.545 nan 8.250 nan 0.000 0.440 242 E N -0.047 120.159 120.200 0.010 0.000 2.150 242 E HA -0.142 4.208 4.350 0.000 0.000 0.193 242 E C 1.833 178.440 176.600 0.012 0.000 0.985 242 E CA 1.042 57.451 56.400 0.015 0.000 0.814 242 E CB 0.031 29.737 29.700 0.011 0.000 0.752 242 E HN 0.303 nan 8.360 nan 0.000 0.466 243 S N -0.857 114.845 115.700 0.003 0.000 2.345 243 S HA -0.102 4.368 4.470 0.000 0.000 0.219 243 S C 1.963 176.547 174.600 -0.026 0.000 1.031 243 S CA 1.083 59.276 58.200 -0.012 0.000 0.984 243 S CB -0.163 63.031 63.200 -0.011 0.000 0.874 243 S HN 0.190 nan 8.310 nan 0.000 0.451 244 V N 3.138 123.042 119.914 -0.016 0.000 2.332 244 V HA -0.163 3.957 4.120 0.000 0.000 0.248 244 V C 2.399 178.494 176.094 0.002 0.000 1.055 244 V CA 1.944 64.229 62.300 -0.025 0.000 1.038 244 V CB -0.947 30.883 31.823 0.012 0.000 0.651 244 V HN 0.484 nan 8.190 nan 0.000 0.450 245 N N 0.548 119.294 118.700 0.076 0.000 2.149 245 N HA -0.127 4.613 4.740 0.000 0.000 0.188 245 N C 1.811 177.403 175.510 0.136 0.000 1.019 245 N CA 1.593 54.752 53.050 0.181 0.000 0.857 245 N CB -0.458 38.105 38.487 0.125 0.000 0.997 245 N HN 0.511 nan 8.380 nan 0.000 0.426 246 A N 0.647 123.483 122.820 0.026 0.000 2.125 246 A HA 0.060 4.380 4.320 0.000 0.000 0.219 246 A C 2.187 179.714 177.584 -0.094 0.000 1.156 246 A CA 1.410 53.442 52.037 -0.009 0.000 0.671 246 A CB -0.527 18.460 19.000 -0.021 0.000 0.794 246 A HN 0.292 nan 8.150 nan 0.000 0.459 247 A N -1.421 121.252 122.820 -0.245 0.000 2.178 247 A HA 0.100 4.420 4.320 0.000 0.000 0.218 247 A C 1.326 178.562 177.584 -0.579 0.000 1.157 247 A CA 1.083 52.842 52.037 -0.462 0.000 0.689 247 A CB -0.614 17.982 19.000 -0.674 0.000 0.787 247 A HN 0.511 nan 8.150 nan 0.000 0.465 248 F N -0.872 119.071 119.950 -0.010 0.000 2.678 248 F HA 0.239 4.766 4.527 0.000 0.000 0.305 248 F C 1.279 177.076 175.800 -0.005 0.000 1.090 248 F CA 0.012 58.007 58.000 -0.008 0.000 1.272 248 F CB 0.598 39.594 39.000 -0.007 0.000 1.060 248 F HN 0.124 nan 8.300 nan 0.000 0.576 249 E N -0.054 120.207 120.200 0.102 0.000 2.562 249 E HA 0.332 4.682 4.350 0.000 0.000 0.214 249 E C 0.245 176.862 176.600 0.028 0.000 0.979 249 E CA 0.448 56.890 56.400 0.071 0.000 1.002 249 E CB 0.936 30.675 29.700 0.066 0.000 1.048 249 E HN 0.344 nan 8.360 nan 0.000 0.488 250 M N -0.402 119.198 119.600 0.001 0.000 2.813 250 M HA 0.188 4.668 4.480 0.000 0.000 0.270 250 M C -0.413 175.871 176.300 -0.026 0.000 1.267 250 M CA -0.712 54.581 55.300 -0.012 0.000 0.822 250 M CB 2.166 34.753 32.600 -0.023 0.000 1.671 250 M HN -0.152 nan 8.290 nan 0.000 0.468 251 T N -0.773 113.767 114.554 -0.023 0.000 2.828 251 T HA 0.254 4.604 4.350 0.000 0.000 0.290 251 T C 0.721 175.395 174.700 -0.044 0.000 1.019 251 T CA -0.706 61.377 62.100 -0.028 0.000 1.031 251 T CB 0.728 69.584 68.868 -0.021 0.000 1.001 251 T HN 0.590 nan 8.240 nan 0.000 0.531 252 L N 1.408 122.602 121.223 -0.049 0.000 2.083 252 L HA -0.012 4.328 4.340 0.000 0.000 0.209 252 L C 2.593 179.431 176.870 -0.053 0.000 1.083 252 L CA 2.057 56.861 54.840 -0.060 0.000 0.752 252 L CB -1.671 40.354 42.059 -0.057 0.000 0.899 252 L HN 0.976 nan 8.230 nan 0.000 0.433 253 T N -0.309 114.221 114.554 -0.041 0.000 2.652 253 T HA -0.169 4.181 4.350 0.000 0.000 0.267 253 T C 1.695 176.372 174.700 -0.039 0.000 1.039 253 T CA 1.754 63.831 62.100 -0.037 0.000 1.153 253 T CB -0.182 68.670 68.868 -0.027 0.000 0.863 253 T HN 0.380 nan 8.240 nan 0.000 0.428 254 E N 0.548 120.728 120.200 -0.034 0.000 2.152 254 E HA 0.002 4.352 4.350 0.000 0.000 0.192 254 E C 2.524 179.099 176.600 -0.042 0.000 0.983 254 E CA 0.901 57.282 56.400 -0.032 0.000 0.818 254 E CB -0.773 28.914 29.700 -0.022 0.000 0.758 254 E HN 0.574 nan 8.360 nan 0.000 0.467 255 G N 2.038 110.806 108.800 -0.053 0.000 2.433 255 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 255 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 255 G C 1.555 176.413 174.900 -0.071 0.000 1.186 255 G CA 0.694 45.755 45.100 -0.066 0.000 0.779 255 G HN 0.193 nan 8.290 nan 0.000 0.543 256 N N 0.718 119.373 118.700 -0.075 0.000 2.104 256 N HA -0.070 4.670 4.740 0.000 0.000 0.190 256 N C 2.165 177.621 175.510 -0.089 0.000 1.024 256 N CA 1.009 54.008 53.050 -0.085 0.000 0.853 256 N CB -0.228 38.212 38.487 -0.078 0.000 1.008 256 N HN 0.383 nan 8.380 nan 0.000 0.424 257 K N 0.236 120.592 120.400 -0.072 0.000 2.057 257 K HA -0.071 4.249 4.320 0.000 0.000 0.206 257 K C 1.978 178.529 176.600 -0.080 0.000 1.050 257 K CA 0.532 56.775 56.287 -0.074 0.000 0.935 257 K CB -0.248 32.224 32.500 -0.046 0.000 0.715 257 K HN 0.079 nan 8.250 nan 0.000 0.439 258 L N 1.876 123.064 121.223 -0.059 0.000 2.017 258 L HA -0.174 4.166 4.340 0.000 0.000 0.208 258 L C 2.383 179.221 176.870 -0.054 0.000 1.073 258 L CA 1.783 56.596 54.840 -0.045 0.000 0.745 258 L CB -0.376 41.664 42.059 -0.031 0.000 0.894 258 L HN 0.180 nan 8.230 nan 0.000 0.432 259 E N -0.300 119.863 120.200 -0.062 0.000 2.070 259 E HA -0.355 3.995 4.350 0.000 0.000 0.197 259 E C 2.194 178.758 176.600 -0.060 0.000 1.004 259 E CA 1.731 58.099 56.400 -0.053 0.000 0.805 259 E CB -0.072 29.584 29.700 -0.074 0.000 0.744 259 E HN 0.392 nan 8.360 nan 0.000 0.451 260 K N 0.979 121.291 120.400 -0.148 0.000 2.057 260 K HA -0.141 4.179 4.320 0.000 0.000 0.207 260 K C 1.973 178.304 176.600 -0.447 0.000 1.049 260 K CA 1.622 57.731 56.287 -0.297 0.000 0.931 260 K CB 0.029 32.303 32.500 -0.377 0.000 0.714 260 K HN 0.014 nan 8.250 nan 0.000 0.440 261 K N -0.144 120.094 120.400 -0.270 0.000 2.148 261 K HA -0.042 4.278 4.320 0.000 0.000 0.204 261 K C 1.968 178.565 176.600 -0.004 0.000 1.050 261 K CA 1.157 57.357 56.287 -0.144 0.000 0.942 261 K CB -0.045 32.429 32.500 -0.043 0.000 0.724 261 K HN 0.134 nan 8.250 nan 0.000 0.446 262 L N -0.247 120.986 121.223 0.018 0.000 2.072 262 L HA -0.115 4.225 4.340 0.000 0.000 0.205 262 L C 2.264 179.214 176.870 0.134 0.000 1.079 262 L CA 0.681 55.561 54.840 0.066 0.000 0.752 262 L CB -0.328 41.761 42.059 0.050 0.000 0.906 262 L HN 0.113 nan 8.230 nan 0.000 0.436 263 F N 0.174 120.125 119.950 0.002 0.000 2.095 263 F HA -0.303 4.224 4.527 0.000 0.000 0.298 263 F C 2.394 178.400 175.800 0.343 0.000 1.104 263 F CA 1.615 59.682 58.000 0.112 0.000 1.232 263 F CB -0.452 38.564 39.000 0.027 0.000 0.987 263 F HN -0.007 nan 8.300 nan 0.000 0.475 264 Y N 0.337 120.650 120.300 0.022 0.000 2.224 264 Y HA -0.142 4.408 4.550 0.000 0.000 0.289 264 Y C 2.942 178.861 175.900 0.032 0.000 1.146 264 Y CA 0.992 59.042 58.100 -0.084 0.000 1.182 264 Y CB -1.619 36.827 38.460 -0.023 0.000 0.983 264 Y HN 0.083 nan 8.280 nan 0.000 0.524 265 S N -0.509 115.310 115.700 0.197 0.000 2.399 265 S HA -0.184 4.286 4.470 0.000 0.000 0.231 265 S C 2.222 176.865 174.600 0.073 0.000 1.022 265 S CA 1.741 60.012 58.200 0.118 0.000 0.983 265 S CB -0.622 62.628 63.200 0.082 0.000 0.803 265 S HN 0.747 nan 8.310 nan 0.000 0.480 266 T N -0.464 114.112 114.554 0.037 0.000 2.881 266 T HA -0.058 4.292 4.350 0.000 0.000 0.270 266 T C 1.307 175.888 174.700 -0.198 0.000 1.068 266 T CA 0.951 62.995 62.100 -0.094 0.000 1.131 266 T CB -0.669 68.103 68.868 -0.160 0.000 0.871 266 T HN 0.321 nan 8.240 nan 0.000 0.479 267 F N 1.690 121.552 119.950 -0.146 0.000 2.699 267 F HA 0.445 4.972 4.527 0.000 0.000 0.298 267 F C 2.479 178.233 175.800 -0.077 0.000 1.154 267 F CA 0.109 58.032 58.000 -0.128 0.000 1.457 267 F CB -0.351 38.544 39.000 -0.174 0.000 1.106 267 F HN 0.312 nan 8.300 nan 0.000 0.585 268 A N -0.680 122.175 122.820 0.058 0.000 2.275 268 A HA 0.131 4.451 4.320 0.000 0.000 0.212 268 A C 1.163 178.744 177.584 -0.006 0.000 1.201 268 A CA 0.619 52.676 52.037 0.034 0.000 0.843 268 A CB -0.859 18.168 19.000 0.044 0.000 0.873 268 A HN 0.229 nan 8.150 nan 0.000 0.492 269 T N -4.054 110.472 114.554 -0.047 0.000 2.945 269 T HA 0.391 4.741 4.350 0.000 0.000 0.286 269 T C 0.078 174.716 174.700 -0.104 0.000 1.025 269 T CA -0.391 61.668 62.100 -0.068 0.000 1.039 269 T CB 1.395 70.227 68.868 -0.060 0.000 1.068 269 T HN 0.069 nan 8.240 nan 0.000 0.497 270 D N 0.536 120.847 120.400 -0.149 0.000 2.194 270 D HA -0.066 4.574 4.640 0.000 0.000 0.204 270 D C 1.425 177.686 176.300 -0.066 0.000 0.964 270 D CA 0.829 54.741 54.000 -0.148 0.000 0.846 270 D CB -0.027 40.607 40.800 -0.276 0.000 0.962 270 D HN 0.600 nan 8.370 nan 0.000 0.490 271 D N 0.803 121.194 120.400 -0.014 0.000 2.149 271 D HA -0.156 4.484 4.640 0.000 0.000 0.198 271 D C 2.041 178.429 176.300 0.148 0.000 0.990 271 D CA 0.569 54.666 54.000 0.161 0.000 0.839 271 D CB -0.040 40.846 40.800 0.143 0.000 0.948 271 D HN 0.188 nan 8.370 nan 0.000 0.460 272 R N 1.090 121.566 120.500 -0.039 0.000 2.075 272 R HA -0.077 4.263 4.340 0.000 0.000 0.232 272 R C 2.223 178.449 176.300 -0.124 0.000 1.126 272 R CA 0.842 56.853 56.100 -0.149 0.000 0.963 272 R CB -0.103 29.958 30.300 -0.397 0.000 0.858 272 R HN 0.051 nan 8.270 nan 0.000 0.435 273 R N 0.498 120.933 120.500 -0.109 0.000 2.094 273 R HA -0.215 4.125 4.340 0.000 0.000 0.239 273 R C 2.238 178.522 176.300 -0.026 0.000 1.137 273 R CA 2.223 58.283 56.100 -0.066 0.000 0.943 273 R CB -0.276 29.991 30.300 -0.054 0.000 0.850 273 R HN 0.169 nan 8.270 nan 0.000 0.433 274 E N -0.546 119.646 120.200 -0.013 0.000 2.058 274 E HA -0.117 4.233 4.350 0.000 0.000 0.194 274 E C 1.769 178.347 176.600 -0.036 0.000 0.997 274 E CA 1.978 58.356 56.400 -0.037 0.000 0.801 274 E CB -0.687 28.977 29.700 -0.060 0.000 0.746 274 E HN 0.453 nan 8.360 nan 0.000 0.450 275 G N -0.119 108.737 108.800 0.092 0.000 2.422 275 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 275 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 275 G C 1.612 176.576 174.900 0.106 0.000 1.140 275 G CA 0.932 46.120 45.100 0.147 0.000 0.775 275 G HN 0.238 nan 8.290 nan 0.000 0.545 276 M N 0.634 120.274 119.600 0.067 0.000 2.287 276 M HA 0.023 4.503 4.480 0.000 0.000 0.266 276 M C 2.839 179.212 176.300 0.120 0.000 1.079 276 M CA 0.822 56.173 55.300 0.085 0.000 1.146 276 M CB -0.150 32.468 32.600 0.031 0.000 1.374 276 M HN 0.157 nan 8.290 nan 0.000 0.435 277 S N 1.192 116.929 115.700 0.062 0.000 2.368 277 S HA -0.081 4.389 4.470 0.000 0.000 0.225 277 S C 2.109 176.737 174.600 0.046 0.000 1.030 277 S CA 1.360 59.588 58.200 0.047 0.000 0.999 277 S CB -0.374 62.831 63.200 0.010 0.000 0.844 277 S HN 0.543 nan 8.310 nan 0.000 0.459 278 A N 0.760 123.598 122.820 0.031 0.000 1.978 278 A HA -0.102 4.218 4.320 0.000 0.000 0.220 278 A C 1.876 179.497 177.584 0.061 0.000 1.170 278 A CA 1.405 53.449 52.037 0.011 0.000 0.636 278 A CB -0.757 18.221 19.000 -0.038 0.000 0.810 278 A HN 0.514 nan 8.150 nan 0.000 0.448 279 F N 0.499 120.443 119.950 -0.010 0.000 2.128 279 F HA -0.101 4.426 4.527 0.000 0.000 0.295 279 F C 2.224 178.027 175.800 0.005 0.000 1.100 279 F CA 1.837 59.840 58.000 0.005 0.000 1.260 279 F CB -0.329 38.685 39.000 0.024 0.000 1.009 279 F HN 0.022 nan 8.300 nan 0.000 0.476 280 V N 0.551 120.508 119.914 0.071 0.000 2.295 280 V HA -0.294 3.826 4.120 0.000 0.000 0.246 280 V C 1.974 178.018 176.094 -0.083 0.000 1.049 280 V CA 2.306 64.599 62.300 -0.012 0.000 1.024 280 V CB -0.774 31.097 31.823 0.080 0.000 0.648 280 V HN 0.314 nan 8.190 nan 0.000 0.447 281 E N -0.256 119.916 120.200 -0.048 0.000 2.516 281 E HA -0.038 4.312 4.350 0.000 0.000 0.199 281 E C 0.295 176.845 176.600 -0.083 0.000 1.069 281 E CA -0.146 56.221 56.400 -0.055 0.000 0.876 281 E CB -0.100 29.579 29.700 -0.034 0.000 0.843 281 E HN 0.494 nan 8.360 nan 0.000 0.530 282 K N 0.861 121.180 120.400 -0.136 0.000 3.071 282 K HA -0.267 4.053 4.320 0.000 0.000 0.262 282 K C 0.038 176.585 176.600 -0.090 0.000 0.977 282 K CA 0.818 57.013 56.287 -0.153 0.000 0.721 282 K CB -1.478 30.927 32.500 -0.157 0.000 1.293 282 K HN 0.342 nan 8.250 nan 0.000 0.475 283 R N -0.793 119.667 120.500 -0.066 0.000 3.076 283 R HA 0.504 4.844 4.340 0.000 0.000 0.239 283 R C -0.667 175.605 176.300 -0.047 0.000 1.392 283 R CA -1.264 54.804 56.100 -0.052 0.000 1.044 283 R CB 0.935 31.204 30.300 -0.052 0.000 1.389 283 R HN -0.015 nan 8.270 nan 0.000 0.498 284 K N 0.375 120.740 120.400 -0.057 0.000 2.172 284 K HA 0.419 4.739 4.320 0.000 0.000 0.276 284 K C -0.708 175.807 176.600 -0.142 0.000 1.013 284 K CA -0.417 55.825 56.287 -0.075 0.000 0.913 284 K CB 1.527 33.989 32.500 -0.062 0.000 1.055 284 K HN 0.648 nan 8.250 nan 0.000 0.461 285 A N 4.040 126.725 122.820 -0.225 0.000 2.425 285 A HA 0.163 4.483 4.320 0.000 0.000 0.249 285 A C -0.448 176.794 177.584 -0.569 0.000 1.084 285 A CA -0.271 51.482 52.037 -0.475 0.000 0.781 285 A CB 0.155 18.708 19.000 -0.745 0.000 1.019 285 A HN 0.888 nan 8.150 nan 0.000 0.490 286 N N 2.136 120.521 118.700 -0.526 0.000 2.776 286 N HA 0.301 5.041 4.740 0.000 0.000 0.245 286 N C -1.544 173.791 175.510 -0.292 0.000 1.121 286 N CA -0.055 52.800 53.050 -0.326 0.000 0.852 286 N CB 0.615 39.007 38.487 -0.158 0.000 1.142 286 N HN 0.502 nan 8.380 nan 0.000 0.514 287 F N 1.014 120.966 119.950 0.004 0.000 2.429 287 F HA 0.215 4.742 4.527 0.000 0.000 0.348 287 F C 1.610 177.424 175.800 0.023 0.000 1.109 287 F CA -0.172 57.831 58.000 0.005 0.000 1.232 287 F CB 0.929 39.931 39.000 0.004 0.000 1.157 287 F HN 0.122 nan 8.300 nan 0.000 0.564 288 K N 0.986 121.540 120.400 0.257 0.000 2.619 288 K HA 0.095 4.415 4.320 0.000 0.000 0.201 288 K C -0.833 175.914 176.600 0.246 0.000 1.090 288 K CA -0.134 56.278 56.287 0.208 0.000 1.063 288 K CB 0.264 32.881 32.500 0.194 0.000 0.810 288 K HN 0.574 nan 8.250 nan 0.000 0.506 289 D N 2.317 122.834 120.400 0.194 0.000 2.751 289 D HA -0.215 4.425 4.640 0.000 0.000 0.233 289 D C -0.206 176.217 176.300 0.206 0.000 1.149 289 D CA 1.549 55.630 54.000 0.135 0.000 0.682 289 D CB -1.286 39.563 40.800 0.082 0.000 1.068 289 D HN 0.657 nan 8.370 nan 0.000 0.429 290 H N 0.000 119.087 119.070 0.029 0.000 2.539 290 H HA 0.000 4.556 4.556 0.000 0.000 0.296 290 H CA 0.000 56.058 56.048 0.017 0.000 1.023 290 H CB 0.000 29.772 29.762 0.016 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496