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 2zqr_1_A DATA FIRST_RESID 74 DATA SEQUENCE EDELRVRHLE EENRGIVVLG INRAYGKNSL SKNLIKMLSK AVDALKSDKK DATA SEQUENCE VRTIIIRSEV PGIFCAGADL KERAKMSSSE VGPFVSKIRA VINDIANLPV DATA SEQUENCE PTIAAIDGLA LGGGLELALA CDIRVAASSA KMGLVETKLA IIPGGGGTQR DATA SEQUENCE LPRAIGMSLA KELIFSARVL DGKEAKAVGL ISHVLEQNQE GDAAYRKALD DATA SEQUENCE LAREFLPQGP VAMRVAKLAI NQGMEVDLVT GLAIEEACYA QTIPTKDRLE DATA SEQUENCE GLLAFKEKRP PRYKGE 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.576 176.600 -0.040 0.000 1.382 74 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 74 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 75 D N 0.735 121.117 120.400 -0.030 0.000 2.304 75 D HA -0.242 4.396 4.640 -0.003 0.000 0.162 75 D C 0.884 177.164 176.300 -0.033 0.000 1.458 75 D CA 2.268 56.250 54.000 -0.031 0.000 1.334 75 D CB -0.881 39.898 40.800 -0.036 0.000 1.250 75 D HN 0.459 nan 8.370 nan 0.000 0.458 76 E N -0.814 119.362 120.200 -0.039 0.000 2.265 76 E HA -0.036 4.311 4.350 -0.003 0.000 0.196 76 E C 0.783 177.361 176.600 -0.037 0.000 0.996 76 E CA 0.568 56.945 56.400 -0.038 0.000 0.832 76 E CB 0.329 30.004 29.700 -0.041 0.000 0.756 76 E HN 0.329 nan 8.360 nan 0.000 0.491 77 L N 0.882 122.086 121.223 -0.032 0.000 2.385 77 L HA 0.312 4.650 4.340 -0.003 0.000 0.273 77 L C -1.204 175.651 176.870 -0.025 0.000 0.990 77 L CA -0.487 54.333 54.840 -0.032 0.000 0.821 77 L CB 1.486 43.529 42.059 -0.027 0.000 1.279 77 L HN -0.241 nan 8.230 nan 0.000 0.412 78 R N 4.797 125.280 120.500 -0.029 0.000 2.451 78 R HA 0.580 4.918 4.340 -0.003 0.000 0.307 78 R C -1.484 174.802 176.300 -0.024 0.000 0.965 78 R CA -0.868 55.219 56.100 -0.022 0.000 0.865 78 R CB 1.991 32.276 30.300 -0.026 0.000 1.174 78 R HN 0.399 nan 8.270 nan 0.000 0.455 79 V N 4.879 124.784 119.914 -0.015 0.000 2.304 79 V HA 0.343 4.461 4.120 -0.003 0.000 0.269 79 V C 0.307 176.379 176.094 -0.036 0.000 1.036 79 V CA -0.639 61.639 62.300 -0.037 0.000 0.840 79 V CB 0.721 32.531 31.823 -0.022 0.000 1.036 79 V HN 0.572 nan 8.190 nan 0.000 0.466 80 R N 3.544 124.005 120.500 -0.065 0.000 2.407 80 R HA 0.536 4.873 4.340 -0.003 0.000 0.303 80 R C -0.684 175.550 176.300 -0.109 0.000 0.981 80 R CA -0.718 55.366 56.100 -0.026 0.000 0.905 80 R CB 1.575 31.879 30.300 0.007 0.000 1.099 80 R HN 0.640 nan 8.270 nan 0.000 0.459 81 H N 3.957 123.047 119.070 0.033 0.000 2.690 81 H HA 0.178 4.731 4.556 -0.004 0.000 0.280 81 H C 0.231 175.580 175.328 0.035 0.000 1.138 81 H CA -0.436 55.632 56.048 0.034 0.000 1.241 81 H CB 0.709 30.487 29.762 0.027 0.000 1.394 81 H HN 0.281 nan 8.280 nan 0.000 0.489 82 L N 2.288 123.572 121.223 0.102 0.000 2.506 82 L HA -0.066 4.272 4.340 -0.003 0.000 0.281 82 L C 1.015 177.933 176.870 0.079 0.000 1.228 82 L CA 0.740 55.629 54.840 0.081 0.000 0.850 82 L CB 0.404 42.500 42.059 0.062 0.000 1.110 82 L HN 0.523 nan 8.230 nan 0.000 0.496 83 E N 0.961 121.197 120.200 0.060 0.000 2.518 83 E HA 0.250 4.598 4.350 -0.003 0.000 0.248 83 E C 0.091 176.711 176.600 0.033 0.000 1.028 83 E CA -0.378 56.050 56.400 0.046 0.000 0.922 83 E CB 0.685 30.409 29.700 0.039 0.000 1.299 83 E HN 0.521 nan 8.360 nan 0.000 0.457 84 E N 0.186 120.401 120.200 0.025 0.000 3.360 84 E HA -0.350 3.998 4.350 -0.003 0.000 0.397 84 E C 1.203 177.811 176.600 0.014 0.000 1.549 84 E CA 1.967 58.377 56.400 0.016 0.000 1.539 84 E CB -1.322 28.385 29.700 0.013 0.000 1.621 84 E HN 0.839 nan 8.360 nan 0.000 0.465 85 E N 1.677 121.881 120.200 0.007 0.000 2.472 85 E HA -0.090 4.258 4.350 -0.003 0.000 0.200 85 E C 0.833 177.432 176.600 -0.001 0.000 1.046 85 E CA 1.097 57.497 56.400 -0.000 0.000 0.871 85 E CB -0.210 29.484 29.700 -0.009 0.000 0.806 85 E HN 0.229 nan 8.360 nan 0.000 0.533 86 N N 1.106 119.811 118.700 0.008 0.000 2.203 86 N HA 0.050 4.788 4.740 -0.003 0.000 0.207 86 N C -0.181 175.347 175.510 0.030 0.000 1.130 86 N CA -0.157 52.898 53.050 0.009 0.000 0.861 86 N CB 0.385 38.878 38.487 0.011 0.000 1.005 86 N HN 0.088 nan 8.380 nan 0.000 0.507 87 R N 0.389 120.910 120.500 0.035 0.000 2.538 87 R HA 0.199 4.537 4.340 -0.003 0.000 0.282 87 R C 1.160 177.495 176.300 0.058 0.000 1.009 87 R CA 1.444 57.574 56.100 0.050 0.000 1.063 87 R CB -0.050 30.274 30.300 0.040 0.000 0.945 87 R HN 0.308 nan 8.270 nan 0.000 0.414 88 G N 3.674 112.522 108.800 0.079 0.000 2.238 88 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.217 88 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.217 88 G C 0.080 175.031 174.900 0.085 0.000 0.996 88 G CA -0.098 45.053 45.100 0.085 0.000 0.632 88 G HN 0.529 nan 8.290 nan 0.000 0.503 89 I N 1.921 122.532 120.570 0.067 0.000 2.359 89 I HA 0.600 4.768 4.170 -0.003 0.000 0.294 89 I C 0.604 176.737 176.117 0.027 0.000 0.987 89 I CA -1.200 60.127 61.300 0.045 0.000 1.225 89 I CB 1.800 39.811 38.000 0.020 0.000 1.366 89 I HN 0.213 nan 8.210 nan 0.000 0.466 90 V N 5.387 125.290 119.914 -0.019 0.000 2.815 90 V HA 0.745 4.863 4.120 -0.003 0.000 0.314 90 V C -0.673 175.382 176.094 -0.065 0.000 1.064 90 V CA -0.472 61.741 62.300 -0.144 0.000 0.952 90 V CB 2.167 33.776 31.823 -0.356 0.000 1.020 90 V HN 0.441 nan 8.190 nan 0.000 0.439 91 V N 4.417 124.291 119.914 -0.066 0.000 2.735 91 V HA 0.590 4.707 4.120 -0.003 0.000 0.310 91 V C -0.809 175.274 176.094 -0.018 0.000 1.061 91 V CA -0.507 61.803 62.300 0.017 0.000 0.913 91 V CB 1.633 33.515 31.823 0.099 0.000 1.005 91 V HN 0.816 nan 8.190 nan 0.000 0.428 92 L N 3.782 125.012 121.223 0.012 0.000 2.316 92 L HA 0.770 5.108 4.340 -0.003 0.000 0.280 92 L C 0.521 177.388 176.870 -0.005 0.000 1.006 92 L CA 0.205 55.041 54.840 -0.006 0.000 0.836 92 L CB 1.570 43.631 42.059 0.003 0.000 1.221 92 L HN 0.780 nan 8.230 nan 0.000 0.418 93 G N 4.881 113.661 108.800 -0.034 0.000 2.533 93 G HA2 0.543 4.501 3.960 -0.003 0.000 0.310 93 G HA3 0.543 4.501 3.960 -0.003 0.000 0.310 93 G C -0.357 174.501 174.900 -0.070 0.000 1.266 93 G CA -0.444 44.622 45.100 -0.056 0.000 0.967 93 G HN 0.298 nan 8.290 nan 0.000 0.493 94 I N 1.990 122.499 120.570 -0.102 0.000 2.556 94 I HA 0.133 4.301 4.170 -0.003 0.000 0.284 94 I C -0.019 176.049 176.117 -0.081 0.000 1.114 94 I CA -0.407 60.826 61.300 -0.112 0.000 1.418 94 I CB 0.964 38.849 38.000 -0.192 0.000 1.394 94 I HN 0.491 nan 8.210 nan 0.000 0.552 95 N N 6.288 124.955 118.700 -0.054 0.000 2.609 95 N HA 0.343 5.081 4.740 -0.003 0.000 0.268 95 N C -0.623 174.883 175.510 -0.007 0.000 1.106 95 N CA -0.538 52.495 53.050 -0.028 0.000 0.823 95 N CB 0.849 39.320 38.487 -0.025 0.000 1.263 95 N HN 0.649 nan 8.380 nan 0.000 0.533 96 R N 2.966 123.476 120.500 0.016 0.000 2.714 96 R HA 0.330 4.668 4.340 -0.003 0.000 0.214 96 R C 0.104 176.470 176.300 0.109 0.000 1.474 96 R CA 0.026 56.158 56.100 0.054 0.000 1.435 96 R CB -0.309 29.997 30.300 0.011 0.000 1.517 96 R HN 0.458 nan 8.270 nan 0.000 0.748 97 A N 0.925 123.836 122.820 0.152 0.000 1.917 97 A HA -0.205 4.113 4.320 -0.003 0.000 0.219 97 A C 0.999 178.652 177.584 0.115 0.000 1.182 97 A CA 1.313 53.410 52.037 0.100 0.000 0.633 97 A CB -0.495 18.530 19.000 0.043 0.000 0.819 97 A HN 0.625 nan 8.150 nan 0.000 0.448 98 Y N -0.219 120.073 120.300 -0.012 0.000 2.298 98 Y HA -0.072 4.476 4.550 -0.004 0.000 0.287 98 Y C 2.252 178.147 175.900 -0.008 0.000 1.164 98 Y CA 0.962 59.056 58.100 -0.009 0.000 1.229 98 Y CB -0.551 37.903 38.460 -0.010 0.000 0.977 98 Y HN 0.338 nan 8.280 nan 0.000 0.538 99 G N -1.169 107.724 108.800 0.155 0.000 3.993 99 G HA2 0.172 4.130 3.960 -0.003 0.000 0.294 99 G HA3 0.172 4.130 3.960 -0.003 0.000 0.294 99 G C 0.196 175.125 174.900 0.048 0.000 1.043 99 G CA -0.452 44.696 45.100 0.081 0.000 0.839 99 G HN 0.147 nan 8.290 nan 0.000 0.516 100 K N 0.361 120.786 120.400 0.043 0.000 3.071 100 K HA -0.242 4.076 4.320 -0.003 0.000 0.262 100 K C 0.540 177.146 176.600 0.009 0.000 0.977 100 K CA 0.474 56.776 56.287 0.024 0.000 0.721 100 K CB -0.969 31.545 32.500 0.024 0.000 1.293 100 K HN 0.373 nan 8.250 nan 0.000 0.475 101 N N -1.106 117.596 118.700 0.003 0.000 2.693 101 N HA -0.188 4.550 4.740 -0.003 0.000 0.249 101 N C -0.134 175.353 175.510 -0.038 0.000 1.119 101 N CA 1.503 54.530 53.050 -0.037 0.000 0.717 101 N CB -1.032 37.400 38.487 -0.090 0.000 1.071 101 N HN 0.705 nan 8.380 nan 0.000 0.555 102 S N -0.682 115.017 115.700 -0.001 0.000 2.579 102 S HA 0.311 4.779 4.470 -0.003 0.000 0.275 102 S C 0.630 175.243 174.600 0.022 0.000 1.345 102 S CA -0.767 57.442 58.200 0.015 0.000 1.031 102 S CB 0.823 64.043 63.200 0.034 0.000 0.892 102 S HN 0.286 nan 8.310 nan 0.000 0.529 103 L N 3.637 124.884 121.223 0.041 0.000 2.451 103 L HA 0.166 4.504 4.340 -0.003 0.000 0.272 103 L C 1.043 178.005 176.870 0.153 0.000 1.258 103 L CA -0.488 54.391 54.840 0.065 0.000 1.132 103 L CB -1.154 40.934 42.059 0.049 0.000 1.361 103 L HN 0.835 nan 8.230 nan 0.000 0.438 104 S N 0.734 116.500 115.700 0.112 0.000 2.614 104 S HA 0.238 4.706 4.470 -0.003 0.000 0.265 104 S C 1.106 175.824 174.600 0.196 0.000 1.303 104 S CA -0.842 57.430 58.200 0.119 0.000 1.000 104 S CB 1.519 64.745 63.200 0.042 0.000 0.935 104 S HN 0.500 nan 8.310 nan 0.000 0.551 105 K N 1.080 121.582 120.400 0.170 0.000 2.089 105 K HA -0.220 4.098 4.320 -0.003 0.000 0.210 105 K C 2.057 178.748 176.600 0.152 0.000 1.048 105 K CA 1.739 58.177 56.287 0.251 0.000 0.926 105 K CB -0.430 32.109 32.500 0.065 0.000 0.714 105 K HN 0.682 nan 8.250 nan 0.000 0.448 106 N N 1.193 119.937 118.700 0.073 0.000 2.171 106 N HA -0.140 4.598 4.740 -0.003 0.000 0.184 106 N C 1.917 177.447 175.510 0.033 0.000 1.021 106 N CA 0.663 53.737 53.050 0.040 0.000 0.854 106 N CB 0.016 38.509 38.487 0.010 0.000 0.994 106 N HN 0.042 nan 8.380 nan 0.000 0.426 107 L N 2.523 123.765 121.223 0.032 0.000 2.127 107 L HA -0.098 4.239 4.340 -0.003 0.000 0.211 107 L C 2.143 179.019 176.870 0.010 0.000 1.089 107 L CA 1.338 56.185 54.840 0.012 0.000 0.757 107 L CB -0.659 41.404 42.059 0.006 0.000 0.899 107 L HN 0.371 nan 8.230 nan 0.000 0.434 108 I N -4.762 115.826 120.570 0.029 0.000 3.251 108 I HA -0.074 4.094 4.170 -0.003 0.000 0.277 108 I C 2.051 178.170 176.117 0.003 0.000 1.268 108 I CA 0.629 61.929 61.300 0.000 0.000 1.449 108 I CB -0.404 37.577 38.000 -0.032 0.000 1.083 108 I HN 0.122 nan 8.210 nan 0.000 0.464 109 K N 1.174 121.587 120.400 0.021 0.000 2.044 109 K HA 0.112 4.430 4.320 -0.003 0.000 0.204 109 K C 2.155 178.759 176.600 0.007 0.000 1.045 109 K CA 1.298 57.595 56.287 0.017 0.000 0.951 109 K CB -0.128 32.388 32.500 0.027 0.000 0.738 109 K HN 0.255 nan 8.250 nan 0.000 0.443 110 M N 0.789 120.392 119.600 0.005 0.000 2.108 110 M HA -0.192 4.286 4.480 -0.003 0.000 0.261 110 M C 2.235 178.533 176.300 -0.003 0.000 1.066 110 M CA 1.233 56.532 55.300 -0.000 0.000 1.107 110 M CB -0.304 32.293 32.600 -0.006 0.000 1.356 110 M HN 0.103 nan 8.290 nan 0.000 0.406 111 L N -0.242 120.976 121.223 -0.008 0.000 1.994 111 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 111 L C 2.646 179.511 176.870 -0.007 0.000 1.071 111 L CA 2.183 57.016 54.840 -0.012 0.000 0.745 111 L CB -1.016 41.031 42.059 -0.020 0.000 0.892 111 L HN 0.261 nan 8.230 nan 0.000 0.431 112 S N -0.791 114.904 115.700 -0.008 0.000 2.359 112 S HA -0.311 4.157 4.470 -0.003 0.000 0.224 112 S C 2.239 176.839 174.600 0.000 0.000 1.035 112 S CA 1.929 60.125 58.200 -0.007 0.000 1.018 112 S CB -0.434 62.761 63.200 -0.009 0.000 0.876 112 S HN 0.526 nan 8.310 nan 0.000 0.448 113 K N 0.534 120.936 120.400 0.003 0.000 2.009 113 K HA -0.104 4.214 4.320 -0.003 0.000 0.210 113 K C 2.234 178.840 176.600 0.011 0.000 1.049 113 K CA 1.413 57.704 56.287 0.007 0.000 0.929 113 K CB -0.642 31.863 32.500 0.007 0.000 0.714 113 K HN 0.415 nan 8.250 nan 0.000 0.440 114 A N 0.695 123.520 122.820 0.009 0.000 1.877 114 A HA -0.117 4.201 4.320 -0.003 0.000 0.216 114 A C 2.271 179.864 177.584 0.015 0.000 1.186 114 A CA 1.804 53.849 52.037 0.013 0.000 0.620 114 A CB -0.738 18.265 19.000 0.005 0.000 0.822 114 A HN 0.194 nan 8.150 nan 0.000 0.443 115 V N 0.895 120.815 119.914 0.010 0.000 2.255 115 V HA -0.289 3.829 4.120 -0.003 0.000 0.247 115 V C 2.150 178.253 176.094 0.015 0.000 1.051 115 V CA 2.315 64.621 62.300 0.011 0.000 1.018 115 V CB -0.954 30.873 31.823 0.006 0.000 0.641 115 V HN 0.516 nan 8.190 nan 0.000 0.445 116 D N 0.228 120.636 120.400 0.012 0.000 2.228 116 D HA -0.160 4.478 4.640 -0.003 0.000 0.203 116 D C 2.138 178.449 176.300 0.019 0.000 0.988 116 D CA 1.669 55.676 54.000 0.013 0.000 0.864 116 D CB -0.121 40.684 40.800 0.009 0.000 0.928 116 D HN 0.504 nan 8.370 nan 0.000 0.469 117 A N 0.621 123.456 122.820 0.025 0.000 1.872 117 A HA -0.046 4.271 4.320 -0.003 0.000 0.214 117 A C 2.377 179.988 177.584 0.045 0.000 1.187 117 A CA 0.529 52.587 52.037 0.035 0.000 0.614 117 A CB -0.680 18.346 19.000 0.044 0.000 0.826 117 A HN 0.175 nan 8.150 nan 0.000 0.442 118 L N -0.349 120.902 121.223 0.046 0.000 2.191 118 L HA -0.196 4.142 4.340 -0.003 0.000 0.212 118 L C 2.411 179.305 176.870 0.041 0.000 1.103 118 L CA 1.233 56.105 54.840 0.053 0.000 0.769 118 L CB -0.454 41.628 42.059 0.038 0.000 0.908 118 L HN 0.380 nan 8.230 nan 0.000 0.438 119 K N 0.231 120.649 120.400 0.029 0.000 2.020 119 K HA -0.213 4.105 4.320 -0.003 0.000 0.212 119 K C 2.342 178.955 176.600 0.022 0.000 1.050 119 K CA 2.076 58.376 56.287 0.022 0.000 0.929 119 K CB -0.354 32.156 32.500 0.015 0.000 0.714 119 K HN 0.414 nan 8.250 nan 0.000 0.443 120 S N 0.730 116.444 115.700 0.023 0.000 2.446 120 S HA -0.092 4.376 4.470 -0.003 0.000 0.225 120 S C 0.805 175.420 174.600 0.026 0.000 1.016 120 S CA 0.120 58.332 58.200 0.020 0.000 0.943 120 S CB -0.186 63.024 63.200 0.016 0.000 0.786 120 S HN 0.163 nan 8.310 nan 0.000 0.508 121 D N 3.324 123.748 120.400 0.040 0.000 2.479 121 D HA -0.033 4.604 4.640 -0.003 0.000 0.257 121 D C 0.984 177.312 176.300 0.047 0.000 1.230 121 D CA 0.341 54.373 54.000 0.053 0.000 0.912 121 D CB 0.633 41.493 40.800 0.099 0.000 1.130 121 D HN 0.670 nan 8.370 nan 0.000 0.515 122 K N 2.761 123.180 120.400 0.033 0.000 2.393 122 K HA -0.008 4.310 4.320 -0.003 0.000 0.193 122 K C 1.313 177.934 176.600 0.035 0.000 1.026 122 K CA 0.140 56.444 56.287 0.028 0.000 1.064 122 K CB 0.135 32.644 32.500 0.016 0.000 0.833 122 K HN 0.288 nan 8.250 nan 0.000 0.521 123 K N 0.849 121.275 120.400 0.043 0.000 2.426 123 K HA 0.123 4.441 4.320 -0.003 0.000 0.193 123 K C 0.202 176.849 176.600 0.078 0.000 1.028 123 K CA -0.187 56.130 56.287 0.049 0.000 1.047 123 K CB 0.175 32.693 32.500 0.030 0.000 0.821 123 K HN -0.126 nan 8.250 nan 0.000 0.513 124 V N 2.208 122.178 119.914 0.093 0.000 2.775 124 V HA 0.136 4.254 4.120 -0.003 0.000 0.299 124 V C 1.088 177.230 176.094 0.080 0.000 1.062 124 V CA -0.342 62.020 62.300 0.104 0.000 1.063 124 V CB 1.269 33.153 31.823 0.103 0.000 0.994 124 V HN 0.334 nan 8.190 nan 0.000 0.483 125 R N 0.789 121.340 120.500 0.086 0.000 2.507 125 R HA 0.275 4.613 4.340 -0.003 0.000 0.230 125 R C -0.364 176.005 176.300 0.115 0.000 0.897 125 R CA 0.156 56.310 56.100 0.090 0.000 1.006 125 R CB 1.199 31.559 30.300 0.100 0.000 1.341 125 R HN 0.739 nan 8.270 nan 0.000 0.604 126 T N 0.898 115.519 114.554 0.111 0.000 3.159 126 T HA 0.435 4.783 4.350 -0.003 0.000 0.343 126 T C -1.132 173.619 174.700 0.085 0.000 1.364 126 T CA -0.479 61.703 62.100 0.136 0.000 1.102 126 T CB 2.324 71.308 68.868 0.194 0.000 1.263 126 T HN -0.045 nan 8.240 nan 0.000 0.477 127 I N 3.191 123.812 120.570 0.084 0.000 2.406 127 I HA 0.530 4.698 4.170 -0.003 0.000 0.290 127 I C -0.611 175.549 176.117 0.072 0.000 0.999 127 I CA -0.868 60.466 61.300 0.058 0.000 1.124 127 I CB 1.599 39.627 38.000 0.046 0.000 1.289 127 I HN 0.465 nan 8.210 nan 0.000 0.441 128 I N 6.842 127.455 120.570 0.072 0.000 2.412 128 I HA 0.450 4.618 4.170 -0.003 0.000 0.296 128 I C -0.435 175.759 176.117 0.129 0.000 0.987 128 I CA -0.590 60.772 61.300 0.103 0.000 1.180 128 I CB 1.906 39.976 38.000 0.117 0.000 1.340 128 I HN 0.352 nan 8.210 nan 0.000 0.455 129 I N 6.487 127.155 120.570 0.164 0.000 2.389 129 I HA 0.457 4.625 4.170 -0.003 0.000 0.288 129 I C -0.370 175.934 176.117 0.311 0.000 0.999 129 I CA -0.576 60.839 61.300 0.192 0.000 1.129 129 I CB 1.498 39.621 38.000 0.205 0.000 1.288 129 I HN 0.649 nan 8.210 nan 0.000 0.444 130 R N 3.790 124.432 120.500 0.237 0.000 2.781 130 R HA 0.655 4.993 4.340 -0.003 0.000 0.268 130 R C -1.232 175.116 176.300 0.080 0.000 1.047 130 R CA -0.839 55.434 56.100 0.287 0.000 0.925 130 R CB 1.048 31.496 30.300 0.248 0.000 1.246 130 R HN 0.380 nan 8.270 nan 0.000 0.456 131 S N -1.128 114.627 115.700 0.091 0.000 2.537 131 S HA 0.370 4.838 4.470 -0.003 0.000 0.301 131 S C -0.479 174.096 174.600 -0.042 0.000 1.092 131 S CA -0.675 57.513 58.200 -0.019 0.000 1.048 131 S CB 1.266 64.471 63.200 0.008 0.000 1.053 131 S HN 0.648 nan 8.310 nan 0.000 0.501 132 E N 1.871 122.035 120.200 -0.060 0.000 2.496 132 E HA 0.240 4.588 4.350 -0.003 0.000 0.200 132 E C -0.999 175.581 176.600 -0.033 0.000 1.016 132 E CA -0.021 56.339 56.400 -0.068 0.000 0.962 132 E CB 0.912 30.569 29.700 -0.071 0.000 1.071 132 E HN 0.366 nan 8.360 nan 0.000 0.457 133 V N 2.646 122.550 119.914 -0.015 0.000 2.327 133 V HA 0.230 4.347 4.120 -0.003 0.000 0.272 133 V C -2.398 173.705 176.094 0.014 0.000 1.019 133 V CA -2.127 60.173 62.300 0.000 0.000 0.814 133 V CB 0.864 32.690 31.823 0.004 0.000 1.040 133 V HN 0.042 nan 8.190 nan 0.000 0.440 134 P HA 0.109 nan 4.420 nan 0.000 0.264 134 P C 1.181 178.498 177.300 0.029 0.000 1.173 134 P CA 1.774 64.888 63.100 0.022 0.000 0.761 134 P CB 0.519 32.227 31.700 0.013 0.000 0.794 135 G N 1.654 110.479 108.800 0.041 0.000 2.179 135 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.260 135 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.260 135 G C 0.068 175.002 174.900 0.057 0.000 0.977 135 G CA -0.039 45.086 45.100 0.042 0.000 0.641 135 G HN 0.525 nan 8.290 nan 0.000 0.533 136 I N -1.011 119.602 120.570 0.071 0.000 2.607 136 I HA 0.476 4.644 4.170 -0.003 0.000 0.290 136 I C 0.548 176.746 176.117 0.134 0.000 1.129 136 I CA -1.000 60.353 61.300 0.088 0.000 1.042 136 I CB 1.702 39.730 38.000 0.046 0.000 1.242 136 I HN -0.024 nan 8.210 nan 0.000 0.421 137 F N 5.260 125.220 119.950 0.016 0.000 2.390 137 F HA 0.429 4.954 4.527 -0.004 0.000 0.281 137 F C 0.413 176.224 175.800 0.018 0.000 1.016 137 F CA -0.025 57.985 58.000 0.018 0.000 1.286 137 F CB 0.751 39.763 39.000 0.021 0.000 1.134 137 F HN 0.472 nan 8.300 nan 0.000 0.597 138 C N 0.899 120.173 119.300 -0.043 0.000 3.158 138 C HA 0.602 5.060 4.460 -0.003 0.000 0.428 138 C C 0.733 175.748 174.990 0.040 0.000 0.985 138 C CA -0.422 58.522 59.018 -0.124 0.000 1.240 138 C CB 0.014 27.561 27.740 -0.322 0.000 1.615 138 C HN 0.691 nan 8.230 nan 0.000 0.570 139 A N 3.602 126.438 122.820 0.028 0.000 2.235 139 A HA 0.578 4.896 4.320 -0.003 0.000 0.208 139 A C 1.536 179.150 177.584 0.049 0.000 1.172 139 A CA 1.710 53.776 52.037 0.049 0.000 0.786 139 A CB -0.802 18.221 19.000 0.039 0.000 0.804 139 A HN 2.828 nan 8.150 nan 0.000 0.479 140 G N -1.695 107.129 108.800 0.041 0.000 2.548 140 G HA2 0.352 4.310 3.960 -0.003 0.000 0.208 140 G HA3 0.352 4.310 3.960 -0.003 0.000 0.208 140 G C 0.264 175.197 174.900 0.055 0.000 1.308 140 G CA -0.429 44.700 45.100 0.047 0.000 0.924 140 G HN 1.632 nan 8.290 nan 0.000 0.540 141 A N -0.334 122.531 122.820 0.076 0.000 2.492 141 A HA 0.452 4.770 4.320 -0.003 0.000 0.236 141 A C 0.549 178.192 177.584 0.097 0.000 1.078 141 A CA 1.250 53.362 52.037 0.124 0.000 0.773 141 A CB 0.202 19.300 19.000 0.162 0.000 1.023 141 A HN 1.284 nan 8.150 nan 0.000 0.504 142 D N 1.633 122.095 120.400 0.104 0.000 2.441 142 D HA 0.166 4.804 4.640 -0.003 0.000 0.221 142 D C 1.050 177.367 176.300 0.029 0.000 1.156 142 D CA -0.166 53.865 54.000 0.051 0.000 0.896 142 D CB 0.136 40.955 40.800 0.032 0.000 1.028 142 D HN 0.471 nan 8.370 nan 0.000 0.509 143 L N 3.938 125.180 121.223 0.031 0.000 2.137 143 L HA -0.227 4.111 4.340 -0.003 0.000 0.213 143 L C 2.248 179.119 176.870 0.002 0.000 1.085 143 L CA 1.517 56.370 54.840 0.021 0.000 0.760 143 L CB -0.059 42.014 42.059 0.023 0.000 0.893 143 L HN 0.380 nan 8.230 nan 0.000 0.434 144 K N -0.017 120.381 120.400 -0.003 0.000 1.985 144 K HA -0.237 4.081 4.320 -0.003 0.000 0.210 144 K C 1.846 178.424 176.600 -0.036 0.000 1.047 144 K CA 2.049 58.328 56.287 -0.013 0.000 0.932 144 K CB -0.217 32.278 32.500 -0.007 0.000 0.716 144 K HN 0.420 nan 8.250 nan 0.000 0.439 145 E N -0.013 120.153 120.200 -0.058 0.000 2.160 145 E HA -0.240 4.108 4.350 -0.003 0.000 0.195 145 E C 2.153 178.675 176.600 -0.131 0.000 0.991 145 E CA 0.927 57.261 56.400 -0.111 0.000 0.810 145 E CB -0.088 29.511 29.700 -0.169 0.000 0.742 145 E HN 0.175 nan 8.360 nan 0.000 0.466 146 R N 1.401 121.844 120.500 -0.096 0.000 2.096 146 R HA -0.071 4.267 4.340 -0.003 0.000 0.235 146 R C 1.976 178.249 176.300 -0.044 0.000 1.127 146 R CA 1.534 57.592 56.100 -0.070 0.000 0.968 146 R CB -0.643 29.652 30.300 -0.007 0.000 0.861 146 R HN 0.142 nan 8.270 nan 0.000 0.440 147 A N 0.072 122.873 122.820 -0.032 0.000 2.121 147 A HA -0.084 4.234 4.320 -0.003 0.000 0.218 147 A C 1.595 179.162 177.584 -0.029 0.000 1.154 147 A CA 1.329 53.353 52.037 -0.021 0.000 0.679 147 A CB -0.256 18.735 19.000 -0.014 0.000 0.795 147 A HN 0.354 nan 8.150 nan 0.000 0.458 148 K N -0.994 119.378 120.400 -0.046 0.000 2.374 148 K HA 0.283 4.601 4.320 -0.003 0.000 0.196 148 K C -0.043 176.524 176.600 -0.054 0.000 1.023 148 K CA -0.029 56.230 56.287 -0.048 0.000 1.103 148 K CB 0.227 32.694 32.500 -0.056 0.000 0.848 148 K HN 0.466 nan 8.250 nan 0.000 0.528 149 M N 1.608 121.172 119.600 -0.060 0.000 2.188 149 M HA 0.111 4.589 4.480 -0.003 0.000 0.357 149 M C 0.161 176.447 176.300 -0.024 0.000 1.204 149 M CA -0.475 54.792 55.300 -0.055 0.000 1.095 149 M CB 1.593 34.148 32.600 -0.075 0.000 1.604 149 M HN -0.005 nan 8.290 nan 0.000 0.464 150 S N 1.235 116.926 115.700 -0.016 0.000 2.585 150 S HA 0.095 4.563 4.470 -0.003 0.000 0.273 150 S C 1.202 175.806 174.600 0.007 0.000 1.339 150 S CA -0.239 57.959 58.200 -0.004 0.000 1.028 150 S CB 0.935 64.134 63.200 -0.002 0.000 0.906 150 S HN 0.834 nan 8.310 nan 0.000 0.528 151 S N 1.405 117.111 115.700 0.010 0.000 2.402 151 S HA -0.189 4.279 4.470 -0.003 0.000 0.233 151 S C 1.731 176.344 174.600 0.022 0.000 1.030 151 S CA 1.223 59.433 58.200 0.017 0.000 1.003 151 S CB -1.291 61.918 63.200 0.014 0.000 0.813 151 S HN 1.237 nan 8.310 nan 0.000 0.477 152 S N 0.561 116.272 115.700 0.018 0.000 2.650 152 S HA 0.192 4.660 4.470 -0.003 0.000 0.219 152 S C 1.140 175.758 174.600 0.029 0.000 0.960 152 S CA 0.117 58.330 58.200 0.022 0.000 0.925 152 S CB -0.257 62.953 63.200 0.016 0.000 0.775 152 S HN 0.714 nan 8.310 nan 0.000 0.525 153 E N 0.123 120.343 120.200 0.033 0.000 2.453 153 E HA 0.140 4.488 4.350 -0.003 0.000 0.211 153 E C 1.524 178.174 176.600 0.084 0.000 0.897 153 E CA 0.211 56.640 56.400 0.047 0.000 1.063 153 E CB 0.283 29.995 29.700 0.020 0.000 1.080 153 E HN 0.320 nan 8.360 nan 0.000 0.512 154 V N 1.404 121.361 119.914 0.072 0.000 2.220 154 V HA -0.251 3.867 4.120 -0.003 0.000 0.246 154 V C 2.423 178.593 176.094 0.127 0.000 1.049 154 V CA 2.354 64.717 62.300 0.106 0.000 1.003 154 V CB -1.189 30.677 31.823 0.071 0.000 0.634 154 V HN 0.409 nan 8.190 nan 0.000 0.444 155 G N 0.750 109.597 108.800 0.079 0.000 2.553 155 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.218 155 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.218 155 G C -0.145 174.792 174.900 0.062 0.000 1.195 155 G CA 1.507 46.643 45.100 0.060 0.000 0.779 155 G HN 0.523 nan 8.290 nan 0.000 0.577 156 P HA -0.121 nan 4.420 nan 0.000 0.216 156 P C 1.583 178.935 177.300 0.087 0.000 1.153 156 P CA 0.848 63.989 63.100 0.069 0.000 0.858 156 P CB -0.122 31.624 31.700 0.076 0.000 0.789 157 F N -0.014 119.938 119.950 0.004 0.000 2.113 157 F HA -0.155 4.370 4.527 -0.003 0.000 0.297 157 F C 2.040 177.843 175.800 0.004 0.000 1.103 157 F CA 1.238 59.240 58.000 0.003 0.000 1.248 157 F CB -0.960 38.041 39.000 0.003 0.000 0.999 157 F HN -0.319 nan 8.300 nan 0.000 0.475 158 V N -0.301 119.580 119.914 -0.054 0.000 2.287 158 V HA -0.327 3.791 4.120 -0.003 0.000 0.248 158 V C 2.515 178.511 176.094 -0.163 0.000 1.053 158 V CA 2.206 64.426 62.300 -0.133 0.000 1.027 158 V CB -1.097 30.728 31.823 0.003 0.000 0.646 158 V HN 0.372 nan 8.190 nan 0.000 0.447 159 S N -0.949 114.697 115.700 -0.091 0.000 2.383 159 S HA -0.276 4.192 4.470 -0.003 0.000 0.229 159 S C 2.008 176.540 174.600 -0.113 0.000 1.030 159 S CA 1.836 59.991 58.200 -0.074 0.000 1.002 159 S CB -0.307 62.873 63.200 -0.033 0.000 0.829 159 S HN 0.574 nan 8.310 nan 0.000 0.467 160 K N 0.732 121.029 120.400 -0.171 0.000 2.057 160 K HA -0.050 4.268 4.320 -0.003 0.000 0.207 160 K C 1.904 178.366 176.600 -0.230 0.000 1.049 160 K CA 1.102 57.275 56.287 -0.189 0.000 0.931 160 K CB -0.142 32.218 32.500 -0.232 0.000 0.714 160 K HN 0.206 nan 8.250 nan 0.000 0.440 161 I N 1.124 121.486 120.570 -0.346 0.000 2.127 161 I HA -0.295 3.873 4.170 -0.003 0.000 0.241 161 I C 2.499 178.532 176.117 -0.141 0.000 1.075 161 I CA 1.461 62.600 61.300 -0.267 0.000 1.334 161 I CB -1.096 36.736 38.000 -0.281 0.000 1.040 161 I HN 0.306 nan 8.210 nan 0.000 0.405 162 R N 0.964 121.394 120.500 -0.117 0.000 2.103 162 R HA -0.184 4.154 4.340 -0.003 0.000 0.242 162 R C 2.298 178.566 176.300 -0.054 0.000 1.142 162 R CA 1.888 57.948 56.100 -0.067 0.000 0.960 162 R CB -0.126 30.142 30.300 -0.053 0.000 0.858 162 R HN 0.365 nan 8.270 nan 0.000 0.439 163 A N -0.112 122.671 122.820 -0.062 0.000 1.968 163 A HA -0.037 4.281 4.320 -0.003 0.000 0.217 163 A C 2.175 179.735 177.584 -0.039 0.000 1.169 163 A CA 1.181 53.192 52.037 -0.044 0.000 0.638 163 A CB -0.174 18.800 19.000 -0.043 0.000 0.812 163 A HN 0.224 nan 8.150 nan 0.000 0.446 164 V N 0.195 120.077 119.914 -0.053 0.000 2.548 164 V HA -0.201 3.917 4.120 -0.003 0.000 0.249 164 V C 2.325 178.404 176.094 -0.025 0.000 1.055 164 V CA 1.677 63.953 62.300 -0.040 0.000 1.065 164 V CB -0.602 31.190 31.823 -0.053 0.000 0.681 164 V HN 0.556 nan 8.190 nan 0.000 0.462 165 I N 0.586 121.139 120.570 -0.028 0.000 2.286 165 I HA -0.192 3.976 4.170 -0.003 0.000 0.245 165 I C 2.397 178.512 176.117 -0.004 0.000 1.104 165 I CA 1.694 62.988 61.300 -0.010 0.000 1.397 165 I CB -0.452 37.542 38.000 -0.009 0.000 1.072 165 I HN 0.372 nan 8.210 nan 0.000 0.417 166 N N 1.118 119.811 118.700 -0.011 0.000 2.223 166 N HA -0.212 4.526 4.740 -0.003 0.000 0.185 166 N C 1.443 176.950 175.510 -0.004 0.000 1.016 166 N CA 1.427 54.472 53.050 -0.008 0.000 0.863 166 N CB -0.040 38.440 38.487 -0.012 0.000 0.983 166 N HN 0.209 nan 8.380 nan 0.000 0.429 167 D N -0.109 120.287 120.400 -0.006 0.000 2.178 167 D HA -0.070 4.568 4.640 -0.003 0.000 0.202 167 D C 1.886 178.188 176.300 0.005 0.000 0.974 167 D CA 0.667 54.666 54.000 -0.002 0.000 0.841 167 D CB -0.029 40.768 40.800 -0.005 0.000 0.953 167 D HN 0.433 nan 8.370 nan 0.000 0.478 168 I N 1.253 121.828 120.570 0.008 0.000 2.252 168 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 168 I C 2.449 178.578 176.117 0.020 0.000 1.102 168 I CA 0.778 62.089 61.300 0.018 0.000 1.385 168 I CB -0.150 37.865 38.000 0.026 0.000 1.064 168 I HN -0.100 nan 8.210 nan 0.000 0.414 169 A N 0.493 123.322 122.820 0.015 0.000 2.070 169 A HA -0.152 4.166 4.320 -0.003 0.000 0.220 169 A C 1.736 179.325 177.584 0.009 0.000 1.159 169 A CA 1.499 53.544 52.037 0.013 0.000 0.656 169 A CB -0.474 18.530 19.000 0.008 0.000 0.800 169 A HN 0.447 nan 8.150 nan 0.000 0.453 170 N N -0.340 118.364 118.700 0.007 0.000 2.230 170 N HA 0.190 4.928 4.740 -0.003 0.000 0.202 170 N C -0.247 175.267 175.510 0.006 0.000 1.119 170 N CA -0.061 52.992 53.050 0.004 0.000 0.851 170 N CB 0.161 38.649 38.487 0.001 0.000 0.990 170 N HN 0.411 nan 8.380 nan 0.000 0.497 171 L N 1.848 123.078 121.223 0.012 0.000 2.525 171 L HA 0.018 4.356 4.340 -0.003 0.000 0.278 171 L C -0.893 175.984 176.870 0.012 0.000 1.218 171 L CA -0.966 53.883 54.840 0.015 0.000 0.878 171 L CB 0.453 42.526 42.059 0.024 0.000 1.127 171 L HN -0.125 nan 8.230 nan 0.000 0.492 172 P HA -0.164 nan 4.420 nan 0.000 0.217 172 P C 0.031 177.332 177.300 0.001 0.000 1.151 172 P CA 1.001 64.104 63.100 0.004 0.000 0.849 172 P CB -0.008 31.697 31.700 0.008 0.000 0.787 173 V N -7.162 112.759 119.914 0.013 0.000 3.093 173 V HA 0.584 4.702 4.120 -0.003 0.000 0.320 173 V C -2.691 173.415 176.094 0.021 0.000 1.093 173 V CA -3.257 59.052 62.300 0.015 0.000 1.016 173 V CB 0.428 32.274 31.823 0.038 0.000 1.096 173 V HN -0.294 nan 8.190 nan 0.000 0.452 174 P HA 0.208 nan 4.420 nan 0.000 0.264 174 P C -0.344 177.022 177.300 0.111 0.000 1.183 174 P CA 0.601 63.722 63.100 0.036 0.000 0.763 174 P CB 0.189 31.890 31.700 0.003 0.000 0.807 175 T N 1.068 115.685 114.554 0.105 0.000 2.863 175 T HA 0.767 5.115 4.350 -0.003 0.000 0.285 175 T C -0.359 174.413 174.700 0.120 0.000 1.009 175 T CA -0.761 61.402 62.100 0.104 0.000 0.989 175 T CB 0.909 69.821 68.868 0.072 0.000 1.004 175 T HN 0.128 nan 8.240 nan 0.000 0.455 176 I N 1.734 122.369 120.570 0.108 0.000 2.499 176 I HA 0.578 4.746 4.170 -0.003 0.000 0.288 176 I C -0.100 176.065 176.117 0.081 0.000 1.048 176 I CA -1.350 60.003 61.300 0.089 0.000 1.062 176 I CB 1.941 39.979 38.000 0.063 0.000 1.238 176 I HN 0.913 nan 8.210 nan 0.000 0.426 177 A N 5.115 127.967 122.820 0.053 0.000 2.252 177 A HA 0.791 5.109 4.320 -0.003 0.000 0.309 177 A C 0.050 177.609 177.584 -0.041 0.000 1.285 177 A CA -0.440 51.615 52.037 0.031 0.000 0.900 177 A CB 0.701 19.679 19.000 -0.037 0.000 1.157 177 A HN 0.801 nan 8.150 nan 0.000 0.536 178 A N 4.311 127.147 122.820 0.026 0.000 2.444 178 A HA 0.570 4.888 4.320 -0.003 0.000 0.332 178 A C -0.175 177.377 177.584 -0.053 0.000 1.430 178 A CA -0.436 51.613 52.037 0.020 0.000 0.975 178 A CB -0.226 18.863 19.000 0.147 0.000 1.147 178 A HN 0.639 nan 8.150 nan 0.000 0.524 179 I N 2.555 122.992 120.570 -0.222 0.000 2.322 179 I HA 0.195 4.363 4.170 -0.003 0.000 0.292 179 I C -0.022 176.065 176.117 -0.049 0.000 1.060 179 I CA 0.088 61.215 61.300 -0.288 0.000 1.309 179 I CB 0.658 38.426 38.000 -0.387 0.000 1.415 179 I HN 0.569 nan 8.210 nan 0.000 0.492 180 D N 4.169 124.605 120.400 0.060 0.000 2.441 180 D HA 0.242 4.880 4.640 -0.003 0.000 0.210 180 D C 0.929 177.273 176.300 0.073 0.000 1.102 180 D CA 0.391 54.433 54.000 0.070 0.000 0.840 180 D CB 2.027 42.884 40.800 0.095 0.000 0.990 180 D HN 0.715 nan 8.370 nan 0.000 0.505 181 G N 0.184 109.047 108.800 0.105 0.000 2.911 181 G HA2 0.401 4.359 3.960 -0.003 0.000 0.299 181 G HA3 0.401 4.359 3.960 -0.003 0.000 0.299 181 G C -1.233 173.736 174.900 0.115 0.000 1.283 181 G CA -0.650 44.509 45.100 0.099 0.000 0.805 181 G HN 0.055 nan 8.290 nan 0.000 0.548 182 L N 0.752 122.039 121.223 0.107 0.000 2.514 182 L HA 0.488 4.826 4.340 -0.003 0.000 0.280 182 L C 0.435 177.413 176.870 0.180 0.000 1.223 182 L CA 0.775 55.679 54.840 0.106 0.000 0.864 182 L CB 0.767 42.873 42.059 0.078 0.000 1.118 182 L HN 1.027 nan 8.230 nan 0.000 0.494 183 A N 6.959 129.872 122.820 0.155 0.000 2.679 183 A HA 0.625 4.943 4.320 -0.003 0.000 0.288 183 A C -1.220 176.445 177.584 0.135 0.000 1.160 183 A CA -0.541 51.636 52.037 0.232 0.000 0.763 183 A CB 0.188 19.313 19.000 0.208 0.000 1.270 183 A HN 0.618 nan 8.150 nan 0.000 0.417 184 L N 1.768 123.062 121.223 0.119 0.000 2.323 184 L HA 0.807 5.145 4.340 -0.003 0.000 0.265 184 L C 1.373 178.288 176.870 0.075 0.000 1.012 184 L CA -0.229 54.658 54.840 0.079 0.000 0.820 184 L CB 1.721 43.816 42.059 0.061 0.000 1.334 184 L HN 1.101 nan 8.230 nan 0.000 0.427 185 G N 1.272 110.107 108.800 0.057 0.000 2.652 185 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.318 185 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.318 185 G C 0.973 175.907 174.900 0.056 0.000 1.295 185 G CA 0.589 45.719 45.100 0.050 0.000 0.999 185 G HN 1.062 nan 8.290 nan 0.000 0.548 186 G N 0.289 109.117 108.800 0.046 0.000 2.550 186 G HA2 0.046 4.003 3.960 -0.003 0.000 0.222 186 G HA3 0.046 4.003 3.960 -0.003 0.000 0.222 186 G C 1.913 176.858 174.900 0.075 0.000 1.113 186 G CA 2.240 47.364 45.100 0.040 0.000 0.748 186 G HN 1.782 nan 8.290 nan 0.000 0.585 187 G N 0.751 109.612 108.800 0.101 0.000 2.480 187 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.216 187 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.216 187 G C 1.705 176.801 174.900 0.327 0.000 1.200 187 G CA 1.112 46.333 45.100 0.202 0.000 0.782 187 G HN 0.432 nan 8.290 nan 0.000 0.554 188 L N 0.651 121.987 121.223 0.188 0.000 2.093 188 L HA 0.127 4.465 4.340 -0.003 0.000 0.208 188 L C 2.609 179.532 176.870 0.088 0.000 1.085 188 L CA 1.915 56.820 54.840 0.109 0.000 0.755 188 L CB -0.715 41.375 42.059 0.052 0.000 0.904 188 L HN 0.374 nan 8.230 nan 0.000 0.435 189 E N -0.506 119.740 120.200 0.077 0.000 2.118 189 E HA -0.271 4.077 4.350 -0.003 0.000 0.195 189 E C 2.238 178.877 176.600 0.065 0.000 0.992 189 E CA 1.562 57.993 56.400 0.051 0.000 0.804 189 E CB -0.301 29.418 29.700 0.033 0.000 0.741 189 E HN 0.572 nan 8.360 nan 0.000 0.458 190 L N 0.274 121.561 121.223 0.106 0.000 2.093 190 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 190 L C 2.281 179.240 176.870 0.148 0.000 1.085 190 L CA 1.348 56.258 54.840 0.118 0.000 0.755 190 L CB -0.156 41.984 42.059 0.134 0.000 0.904 190 L HN 0.071 nan 8.230 nan 0.000 0.435 191 A N -0.305 122.625 122.820 0.182 0.000 2.014 191 A HA -0.097 4.221 4.320 -0.003 0.000 0.218 191 A C 2.146 179.750 177.584 0.033 0.000 1.163 191 A CA 1.210 53.299 52.037 0.087 0.000 0.652 191 A CB -0.671 18.283 19.000 -0.077 0.000 0.808 191 A HN 0.509 nan 8.150 nan 0.000 0.449 192 L N -0.962 120.281 121.223 0.034 0.000 2.275 192 L HA -0.124 4.214 4.340 -0.003 0.000 0.215 192 L C 2.848 179.730 176.870 0.020 0.000 1.119 192 L CA 0.777 55.625 54.840 0.015 0.000 0.790 192 L CB -0.289 41.776 42.059 0.010 0.000 0.919 192 L HN 0.437 nan 8.230 nan 0.000 0.443 193 A N -1.296 121.544 122.820 0.033 0.000 2.119 193 A HA -0.047 4.271 4.320 -0.003 0.000 0.216 193 A C 1.227 178.831 177.584 0.034 0.000 1.152 193 A CA 0.130 52.184 52.037 0.029 0.000 0.708 193 A CB -0.612 18.407 19.000 0.032 0.000 0.805 193 A HN 0.416 nan 8.150 nan 0.000 0.460 194 C N 0.430 119.757 119.300 0.044 0.000 2.595 194 C HA 0.197 4.655 4.460 -0.003 0.000 0.384 194 C C 1.436 176.449 174.990 0.039 0.000 1.289 194 C CA -0.480 58.568 59.018 0.050 0.000 2.372 194 C CB 0.327 28.105 27.740 0.062 0.000 2.593 194 C HN 0.596 nan 8.230 nan 0.000 0.639 195 D N 0.478 120.906 120.400 0.047 0.000 2.149 195 D HA 0.062 4.700 4.640 -0.003 0.000 0.201 195 D C 0.363 176.691 176.300 0.048 0.000 0.972 195 D CA 1.527 55.551 54.000 0.040 0.000 0.835 195 D CB 0.200 41.024 40.800 0.040 0.000 0.966 195 D HN 0.506 nan 8.370 nan 0.000 0.476 196 I N -0.173 120.439 120.570 0.070 0.000 2.730 196 I HA 0.368 4.536 4.170 -0.003 0.000 0.298 196 I C -0.358 175.787 176.117 0.046 0.000 1.089 196 I CA -0.818 60.525 61.300 0.072 0.000 1.041 196 I CB 2.551 40.634 38.000 0.138 0.000 1.235 196 I HN -0.421 nan 8.210 nan 0.000 0.423 197 R N 3.542 124.054 120.500 0.020 0.000 2.561 197 R HA 0.755 5.093 4.340 -0.003 0.000 0.297 197 R C -1.335 174.961 176.300 -0.006 0.000 0.969 197 R CA -0.755 55.333 56.100 -0.020 0.000 0.879 197 R CB 2.705 32.970 30.300 -0.058 0.000 1.178 197 R HN 0.505 nan 8.270 nan 0.000 0.445 198 V N -0.873 119.032 119.914 -0.016 0.000 2.789 198 V HA 1.028 5.146 4.120 -0.003 0.000 0.311 198 V C -0.832 175.242 176.094 -0.034 0.000 1.073 198 V CA -0.798 61.510 62.300 0.013 0.000 0.921 198 V CB 1.870 33.720 31.823 0.046 0.000 1.009 198 V HN 0.900 nan 8.190 nan 0.000 0.426 199 A N 2.627 125.436 122.820 -0.020 0.000 2.594 199 A HA 1.006 5.324 4.320 -0.003 0.000 0.295 199 A C -0.058 177.522 177.584 -0.007 0.000 1.071 199 A CA -0.375 51.642 52.037 -0.033 0.000 0.685 199 A CB 1.398 20.358 19.000 -0.066 0.000 1.285 199 A HN 2.437 nan 8.150 nan 0.000 0.405 200 A N 0.451 123.271 122.820 -0.001 0.000 2.386 200 A HA 0.502 4.820 4.320 -0.003 0.000 0.246 200 A C 1.444 179.029 177.584 0.003 0.000 1.089 200 A CA 0.459 52.501 52.037 0.008 0.000 0.790 200 A CB -0.183 18.827 19.000 0.016 0.000 1.042 200 A HN 1.976 nan 8.150 nan 0.000 0.497 201 S N -0.050 115.654 115.700 0.006 0.000 2.453 201 S HA -0.118 4.349 4.470 -0.003 0.000 0.231 201 S C 1.535 176.137 174.600 0.004 0.000 1.005 201 S CA 1.159 59.361 58.200 0.003 0.000 0.949 201 S CB -0.497 62.706 63.200 0.005 0.000 0.774 201 S HN 1.283 nan 8.310 nan 0.000 0.510 202 S N 1.347 117.052 115.700 0.008 0.000 2.593 202 S HA 0.540 5.008 4.470 -0.003 0.000 0.217 202 S C 0.768 175.376 174.600 0.012 0.000 0.966 202 S CA -0.083 58.124 58.200 0.010 0.000 0.914 202 S CB -0.421 62.786 63.200 0.013 0.000 0.776 202 S HN 0.680 nan 8.310 nan 0.000 0.523 203 A N 1.668 124.493 122.820 0.009 0.000 2.407 203 A HA 0.513 4.831 4.320 -0.003 0.000 0.248 203 A C 0.120 177.709 177.584 0.008 0.000 1.082 203 A CA -0.252 51.792 52.037 0.011 0.000 0.785 203 A CB 0.260 19.257 19.000 -0.004 0.000 1.020 203 A HN 0.497 nan 8.150 nan 0.000 0.489 204 K N 1.407 121.818 120.400 0.018 0.000 2.270 204 K HA 0.651 4.969 4.320 -0.003 0.000 0.255 204 K C -0.574 176.039 176.600 0.022 0.000 0.936 204 K CA -0.211 56.086 56.287 0.017 0.000 0.809 204 K CB 1.854 34.368 32.500 0.023 0.000 1.131 204 K HN 0.884 nan 8.250 nan 0.000 0.427 205 M N -0.635 118.973 119.600 0.013 0.000 2.569 205 M HA 0.807 5.285 4.480 -0.003 0.000 0.279 205 M C -0.790 175.518 176.300 0.014 0.000 1.253 205 M CA -0.726 54.583 55.300 0.016 0.000 0.867 205 M CB 2.478 35.072 32.600 -0.010 0.000 1.727 205 M HN 0.674 nan 8.290 nan 0.000 0.467 206 G N 1.268 110.081 108.800 0.022 0.000 2.338 206 G HA2 0.454 4.412 3.960 -0.003 0.000 0.295 206 G HA3 0.454 4.412 3.960 -0.003 0.000 0.295 206 G C -2.427 172.488 174.900 0.025 0.000 1.461 206 G CA -1.106 44.005 45.100 0.018 0.000 0.817 206 G HN 0.799 nan 8.290 nan 0.000 0.556 207 L N 1.784 123.017 121.223 0.018 0.000 2.301 207 L HA 0.401 4.739 4.340 -0.003 0.000 0.278 207 L C 1.134 178.020 176.870 0.026 0.000 1.022 207 L CA -0.877 53.975 54.840 0.021 0.000 0.854 207 L CB 1.615 43.678 42.059 0.008 0.000 1.226 207 L HN 0.634 nan 8.230 nan 0.000 0.429 208 V N -1.148 118.786 119.914 0.033 0.000 3.271 208 V HA 0.175 4.293 4.120 -0.003 0.000 0.327 208 V C 1.372 177.490 176.094 0.040 0.000 1.389 208 V CA 0.025 62.347 62.300 0.037 0.000 1.156 208 V CB 0.220 32.064 31.823 0.035 0.000 1.103 208 V HN 0.630 nan 8.190 nan 0.000 0.453 209 E N 2.422 122.647 120.200 0.040 0.000 2.097 209 E HA -0.210 4.138 4.350 -0.003 0.000 0.196 209 E C 2.414 179.042 176.600 0.047 0.000 1.000 209 E CA 2.577 59.002 56.400 0.042 0.000 0.804 209 E CB -0.637 29.087 29.700 0.040 0.000 0.740 209 E HN 0.922 nan 8.360 nan 0.000 0.454 210 T N -1.096 113.493 114.554 0.058 0.000 2.803 210 T HA -0.176 4.172 4.350 -0.003 0.000 0.269 210 T C 1.716 176.446 174.700 0.050 0.000 1.052 210 T CA 1.254 63.393 62.100 0.065 0.000 1.136 210 T CB -0.172 68.755 68.868 0.098 0.000 0.864 210 T HN 0.029 nan 8.240 nan 0.000 0.467 211 K N 0.458 120.885 120.400 0.045 0.000 2.360 211 K HA 0.129 4.447 4.320 -0.003 0.000 0.201 211 K C 1.505 178.123 176.600 0.030 0.000 1.046 211 K CA 0.806 57.114 56.287 0.035 0.000 0.940 211 K CB -0.221 32.299 32.500 0.033 0.000 0.748 211 K HN 0.423 nan 8.250 nan 0.000 0.465 212 L N -0.329 120.913 121.223 0.033 0.000 2.769 212 L HA 0.226 4.564 4.340 -0.003 0.000 0.240 212 L C 0.241 177.128 176.870 0.029 0.000 1.163 212 L CA -0.184 54.673 54.840 0.029 0.000 0.962 212 L CB 0.440 42.518 42.059 0.031 0.000 1.258 212 L HN 0.079 nan 8.230 nan 0.000 0.513 213 A N 0.853 123.692 122.820 0.031 0.000 2.869 213 A HA -0.215 4.103 4.320 -0.003 0.000 0.280 213 A C 0.333 177.936 177.584 0.033 0.000 1.458 213 A CA 1.448 53.503 52.037 0.029 0.000 0.776 213 A CB -2.450 16.564 19.000 0.022 0.000 1.028 213 A HN 0.569 nan 8.150 nan 0.000 0.547 214 I N -3.640 116.954 120.570 0.039 0.000 3.516 214 I HA 0.954 5.122 4.170 -0.003 0.000 0.307 214 I C 0.044 176.188 176.117 0.045 0.000 1.157 214 I CA -1.280 60.044 61.300 0.040 0.000 0.983 214 I CB 1.893 39.917 38.000 0.040 0.000 1.351 214 I HN 0.596 nan 8.210 nan 0.000 0.484 215 I N -2.613 117.982 120.570 0.042 0.000 3.074 215 I HA 0.700 4.868 4.170 -0.003 0.000 0.310 215 I C -2.899 173.236 176.117 0.031 0.000 1.153 215 I CA -2.554 58.770 61.300 0.041 0.000 0.993 215 I CB 1.917 39.941 38.000 0.041 0.000 1.237 215 I HN 0.232 nan 8.210 nan 0.000 0.443 216 P HA 0.155 nan 4.420 nan 0.000 0.263 216 P C 0.370 177.678 177.300 0.012 0.000 1.195 216 P CA 0.225 63.335 63.100 0.017 0.000 0.762 216 P CB 0.716 32.420 31.700 0.007 0.000 0.799 217 G N 2.372 111.177 108.800 0.010 0.000 3.453 217 G HA2 0.231 4.189 3.960 -0.003 0.000 0.263 217 G HA3 0.231 4.189 3.960 -0.003 0.000 0.263 217 G C 0.893 175.784 174.900 -0.016 0.000 1.060 217 G CA -0.068 45.032 45.100 0.000 0.000 0.793 217 G HN 0.607 nan 8.290 nan 0.000 0.532 218 G N -0.576 108.217 108.800 -0.012 0.000 3.690 218 G HA2 0.435 4.393 3.960 -0.003 0.000 0.283 218 G HA3 0.435 4.393 3.960 -0.003 0.000 0.283 218 G C 1.071 175.965 174.900 -0.011 0.000 1.057 218 G CA 0.124 45.212 45.100 -0.019 0.000 0.821 218 G HN 1.159 nan 8.290 nan 0.000 0.526 219 G N -0.795 107.999 108.800 -0.010 0.000 2.194 219 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.236 219 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.236 219 G C 1.426 176.321 174.900 -0.008 0.000 0.987 219 G CA 0.483 45.578 45.100 -0.009 0.000 0.635 219 G HN 1.066 nan 8.290 nan 0.000 0.520 220 G N 0.567 109.363 108.800 -0.006 0.000 2.462 220 G HA2 -0.002 3.956 3.960 -0.003 0.000 0.220 220 G HA3 -0.002 3.956 3.960 -0.003 0.000 0.220 220 G C 1.866 176.752 174.900 -0.022 0.000 1.121 220 G CA 2.441 47.535 45.100 -0.010 0.000 0.758 220 G HN 1.561 nan 8.290 nan 0.000 0.559 221 T N -2.647 111.895 114.554 -0.020 0.000 3.072 221 T HA 0.048 4.396 4.350 -0.003 0.000 0.266 221 T C 2.054 176.736 174.700 -0.030 0.000 1.127 221 T CA 1.253 63.335 62.100 -0.030 0.000 1.107 221 T CB 0.084 68.941 68.868 -0.018 0.000 0.910 221 T HN 0.222 nan 8.240 nan 0.000 0.513 222 Q N 0.695 120.482 119.800 -0.022 0.000 2.481 222 Q HA 0.306 4.644 4.340 -0.003 0.000 0.219 222 Q C 2.548 178.536 176.000 -0.021 0.000 0.920 222 Q CA 0.542 56.333 55.803 -0.020 0.000 0.915 222 Q CB -0.024 28.706 28.738 -0.014 0.000 1.057 222 Q HN 0.522 nan 8.270 nan 0.000 0.581 223 R N 0.330 120.820 120.500 -0.018 0.000 2.119 223 R HA 0.034 4.372 4.340 -0.003 0.000 0.222 223 R C 2.208 178.495 176.300 -0.022 0.000 1.088 223 R CA 0.433 56.523 56.100 -0.016 0.000 0.984 223 R CB -0.205 30.090 30.300 -0.009 0.000 0.884 223 R HN 0.065 nan 8.270 nan 0.000 0.447 224 L N 1.968 123.175 121.223 -0.028 0.000 2.017 224 L HA -0.039 4.299 4.340 -0.003 0.000 0.208 224 L C -1.016 175.829 176.870 -0.043 0.000 1.073 224 L CA 1.872 56.691 54.840 -0.035 0.000 0.745 224 L CB -0.888 41.145 42.059 -0.042 0.000 0.894 224 L HN -0.010 nan 8.230 nan 0.000 0.432 225 P HA -0.112 nan 4.420 nan 0.000 0.219 225 P C 1.374 178.652 177.300 -0.037 0.000 1.150 225 P CA 1.451 64.521 63.100 -0.051 0.000 0.814 225 P CB -0.037 31.630 31.700 -0.056 0.000 0.787 226 R N -0.843 119.639 120.500 -0.030 0.000 2.189 226 R HA 0.100 4.438 4.340 -0.003 0.000 0.218 226 R C 2.053 178.339 176.300 -0.023 0.000 1.074 226 R CA 1.187 57.273 56.100 -0.024 0.000 0.991 226 R CB -0.483 29.805 30.300 -0.019 0.000 0.883 226 R HN 0.166 nan 8.270 nan 0.000 0.457 227 A N 0.954 123.759 122.820 -0.025 0.000 1.924 227 A HA 0.048 4.366 4.320 -0.003 0.000 0.211 227 A C 1.852 179.419 177.584 -0.029 0.000 1.198 227 A CA 0.529 52.551 52.037 -0.025 0.000 0.657 227 A CB 0.048 19.033 19.000 -0.024 0.000 0.852 227 A HN 0.364 nan 8.150 nan 0.000 0.454 228 I N -4.755 115.796 120.570 -0.032 0.000 4.154 228 I HA 0.572 4.740 4.170 -0.003 0.000 0.334 228 I C 0.666 176.763 176.117 -0.033 0.000 1.371 228 I CA 0.137 61.417 61.300 -0.033 0.000 1.110 228 I CB 0.298 38.276 38.000 -0.035 0.000 1.085 228 I HN 0.399 nan 8.210 nan 0.000 0.398 229 G N 1.814 110.594 108.800 -0.034 0.000 2.712 229 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.686 229 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.686 229 G C -0.067 174.807 174.900 -0.044 0.000 1.181 229 G CA 0.001 45.081 45.100 -0.033 0.000 0.762 229 G HN 0.262 nan 8.290 nan 0.000 0.641 230 M N 1.218 120.793 119.600 -0.041 0.000 2.082 230 M HA -0.121 4.357 4.480 -0.003 0.000 0.258 230 M C 2.790 179.049 176.300 -0.069 0.000 1.071 230 M CA 3.156 58.423 55.300 -0.054 0.000 1.103 230 M CB -0.400 32.178 32.600 -0.036 0.000 1.307 230 M HN 0.938 nan 8.290 nan 0.000 0.409 231 S N 0.225 115.899 115.700 -0.043 0.000 2.359 231 S HA -0.153 4.315 4.470 -0.003 0.000 0.224 231 S C 1.733 176.303 174.600 -0.050 0.000 1.035 231 S CA 1.557 59.736 58.200 -0.035 0.000 1.018 231 S CB -0.432 62.762 63.200 -0.010 0.000 0.876 231 S HN 0.524 nan 8.310 nan 0.000 0.448 232 L N 0.867 122.062 121.223 -0.046 0.000 2.072 232 L HA -0.002 4.336 4.340 -0.003 0.000 0.205 232 L C 2.918 179.743 176.870 -0.074 0.000 1.079 232 L CA 1.127 55.940 54.840 -0.045 0.000 0.752 232 L CB -0.687 41.352 42.059 -0.034 0.000 0.906 232 L HN 0.381 nan 8.230 nan 0.000 0.436 233 A N 0.132 122.898 122.820 -0.091 0.000 1.940 233 A HA -0.223 4.095 4.320 -0.003 0.000 0.219 233 A C 2.333 179.793 177.584 -0.207 0.000 1.176 233 A CA 1.693 53.660 52.037 -0.117 0.000 0.631 233 A CB -0.336 18.602 19.000 -0.104 0.000 0.814 233 A HN 0.324 nan 8.150 nan 0.000 0.446 234 K N -0.773 119.461 120.400 -0.277 0.000 2.057 234 K HA -0.146 4.172 4.320 -0.003 0.000 0.206 234 K C 2.132 178.433 176.600 -0.499 0.000 1.050 234 K CA 1.394 57.326 56.287 -0.592 0.000 0.935 234 K CB -0.130 32.049 32.500 -0.535 0.000 0.715 234 K HN 0.690 nan 8.250 nan 0.000 0.439 235 E N 1.191 121.295 120.200 -0.161 0.000 2.077 235 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 235 E C 1.994 178.595 176.600 0.002 0.000 0.989 235 E CA 0.870 57.272 56.400 0.004 0.000 0.800 235 E CB 0.044 29.759 29.700 0.025 0.000 0.746 235 E HN 0.197 nan 8.360 nan 0.000 0.452 236 L N 0.480 121.674 121.223 -0.049 0.000 2.017 236 L HA -0.182 4.155 4.340 -0.003 0.000 0.208 236 L C 2.535 179.394 176.870 -0.019 0.000 1.073 236 L CA 0.989 55.814 54.840 -0.025 0.000 0.745 236 L CB -0.321 41.715 42.059 -0.037 0.000 0.894 236 L HN 0.262 nan 8.230 nan 0.000 0.432 237 I N -1.097 119.420 120.570 -0.087 0.000 2.252 237 I HA -0.285 3.882 4.170 -0.003 0.000 0.245 237 I C 2.386 178.559 176.117 0.093 0.000 1.102 237 I CA 1.420 62.690 61.300 -0.050 0.000 1.385 237 I CB -0.283 37.632 38.000 -0.143 0.000 1.064 237 I HN 0.144 nan 8.210 nan 0.000 0.414 238 F N 0.860 120.814 119.950 0.006 0.000 2.171 238 F HA -0.221 4.304 4.527 -0.003 0.000 0.300 238 F C 2.719 178.523 175.800 0.006 0.000 1.090 238 F CA 1.114 59.117 58.000 0.006 0.000 1.293 238 F CB -0.141 38.862 39.000 0.005 0.000 1.013 238 F HN 0.195 nan 8.300 nan 0.000 0.486 239 S N -0.196 115.623 115.700 0.198 0.000 2.535 239 S HA 0.390 4.858 4.470 -0.003 0.000 0.214 239 S C 1.216 175.862 174.600 0.076 0.000 0.980 239 S CA 0.202 58.469 58.200 0.111 0.000 0.907 239 S CB 0.415 63.666 63.200 0.085 0.000 0.790 239 S HN 0.357 nan 8.310 nan 0.000 0.510 240 A N 1.197 124.062 122.820 0.075 0.000 2.783 240 A HA -0.256 4.062 4.320 -0.003 0.000 0.292 240 A C 0.512 178.119 177.584 0.038 0.000 1.495 240 A CA 1.123 53.191 52.037 0.052 0.000 0.787 240 A CB -2.429 16.602 19.000 0.053 0.000 1.017 240 A HN 0.800 nan 8.150 nan 0.000 0.516 241 R N -0.142 120.379 120.500 0.034 0.000 2.490 241 R HA 0.487 4.824 4.340 -0.003 0.000 0.280 241 R C -0.210 176.101 176.300 0.019 0.000 1.077 241 R CA -0.042 56.073 56.100 0.026 0.000 1.065 241 R CB 0.651 30.966 30.300 0.024 0.000 1.003 241 R HN 0.311 nan 8.270 nan 0.000 0.470 242 V N 6.238 126.162 119.914 0.018 0.000 2.472 242 V HA 0.349 4.467 4.120 -0.003 0.000 0.290 242 V C 0.168 176.268 176.094 0.010 0.000 1.037 242 V CA -0.649 61.660 62.300 0.015 0.000 0.908 242 V CB 1.460 33.294 31.823 0.019 0.000 0.985 242 V HN 0.653 nan 8.190 nan 0.000 0.454 243 L N 3.647 124.873 121.223 0.005 0.000 2.330 243 L HA 0.644 4.982 4.340 -0.003 0.000 0.271 243 L C -0.405 176.464 176.870 -0.001 0.000 1.013 243 L CA -0.835 54.005 54.840 0.000 0.000 0.816 243 L CB 2.051 44.106 42.059 -0.006 0.000 1.287 243 L HN 0.795 nan 8.230 nan 0.000 0.435 244 D N -0.008 120.391 120.400 -0.002 0.000 2.440 244 D HA 0.322 4.960 4.640 -0.003 0.000 0.258 244 D C 1.147 177.442 176.300 -0.008 0.000 1.092 244 D CA -0.315 53.684 54.000 -0.002 0.000 1.016 244 D CB 1.151 41.952 40.800 0.002 0.000 1.141 244 D HN 0.529 nan 8.370 nan 0.000 0.552 245 G N 0.099 108.893 108.800 -0.009 0.000 2.649 245 G HA2 -0.400 3.558 3.960 -0.003 0.000 0.220 245 G HA3 -0.400 3.558 3.960 -0.003 0.000 0.220 245 G C 1.253 176.145 174.900 -0.013 0.000 1.189 245 G CA 1.129 46.221 45.100 -0.013 0.000 0.777 245 G HN 0.537 nan 8.290 nan 0.000 0.602 246 K N 0.377 120.772 120.400 -0.007 0.000 2.057 246 K HA -0.094 4.224 4.320 -0.003 0.000 0.207 246 K C 2.541 179.134 176.600 -0.011 0.000 1.049 246 K CA 1.496 57.778 56.287 -0.008 0.000 0.931 246 K CB -0.213 32.285 32.500 -0.004 0.000 0.714 246 K HN 0.500 nan 8.250 nan 0.000 0.440 247 E N 0.677 120.872 120.200 -0.009 0.000 2.077 247 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 247 E C 2.107 178.697 176.600 -0.016 0.000 0.989 247 E CA 1.025 57.419 56.400 -0.010 0.000 0.800 247 E CB -0.160 29.536 29.700 -0.006 0.000 0.746 247 E HN 0.310 nan 8.360 nan 0.000 0.452 248 A N 1.807 124.615 122.820 -0.019 0.000 1.908 248 A HA -0.259 4.059 4.320 -0.003 0.000 0.218 248 A C 2.118 179.683 177.584 -0.033 0.000 1.181 248 A CA 1.957 53.977 52.037 -0.027 0.000 0.627 248 A CB -0.364 18.617 19.000 -0.032 0.000 0.818 248 A HN 0.028 nan 8.150 nan 0.000 0.445 249 K N 0.286 120.667 120.400 -0.032 0.000 2.057 249 K HA 0.073 4.391 4.320 -0.003 0.000 0.206 249 K C 1.905 178.483 176.600 -0.036 0.000 1.050 249 K CA 1.675 57.939 56.287 -0.040 0.000 0.935 249 K CB -0.636 31.843 32.500 -0.034 0.000 0.715 249 K HN 0.303 nan 8.250 nan 0.000 0.439 250 A N 0.295 123.099 122.820 -0.026 0.000 2.015 250 A HA -0.056 4.262 4.320 -0.003 0.000 0.219 250 A C 2.076 179.646 177.584 -0.023 0.000 1.163 250 A CA 1.659 53.682 52.037 -0.022 0.000 0.646 250 A CB -0.679 18.312 19.000 -0.015 0.000 0.806 250 A HN 0.273 nan 8.150 nan 0.000 0.448 251 V N -4.136 115.763 119.914 -0.025 0.000 3.406 251 V HA 0.491 4.609 4.120 -0.003 0.000 0.263 251 V C 1.475 177.551 176.094 -0.030 0.000 1.172 251 V CA 0.988 63.273 62.300 -0.025 0.000 1.140 251 V CB -0.609 31.200 31.823 -0.024 0.000 0.784 251 V HN 1.410 nan 8.190 nan 0.000 0.467 252 G N 0.368 109.146 108.800 -0.036 0.000 2.176 252 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.232 252 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.232 252 G C 0.453 175.326 174.900 -0.044 0.000 0.986 252 G CA 0.366 45.441 45.100 -0.043 0.000 0.643 252 G HN 0.556 nan 8.290 nan 0.000 0.522 253 L N 1.131 122.329 121.223 -0.041 0.000 2.127 253 L HA 0.335 4.673 4.340 -0.003 0.000 0.211 253 L C 1.465 178.306 176.870 -0.048 0.000 1.089 253 L CA 2.334 57.149 54.840 -0.042 0.000 0.757 253 L CB -0.091 41.945 42.059 -0.039 0.000 0.899 253 L HN 0.704 nan 8.230 nan 0.000 0.434 254 I N -6.367 114.170 120.570 -0.056 0.000 2.828 254 I HA 0.360 4.528 4.170 -0.003 0.000 0.302 254 I C 0.656 176.715 176.117 -0.096 0.000 1.101 254 I CA -0.564 60.699 61.300 -0.062 0.000 1.031 254 I CB 1.861 39.828 38.000 -0.055 0.000 1.231 254 I HN -0.320 nan 8.210 nan 0.000 0.427 255 S N 1.037 116.661 115.700 -0.127 0.000 2.406 255 S HA 0.145 4.613 4.470 -0.003 0.000 0.224 255 S C 0.262 174.518 174.600 -0.574 0.000 1.030 255 S CA 0.662 58.676 58.200 -0.311 0.000 0.958 255 S CB -0.238 62.785 63.200 -0.295 0.000 0.811 255 S HN 0.613 nan 8.310 nan 0.000 0.489 256 H N -0.239 118.819 119.070 -0.019 0.000 2.689 256 H HA 0.519 5.073 4.556 -0.003 0.000 0.346 256 H C -1.118 174.195 175.328 -0.026 0.000 1.037 256 H CA -0.472 55.563 56.048 -0.022 0.000 1.234 256 H CB 1.605 31.352 29.762 -0.026 0.000 1.572 256 H HN 0.032 nan 8.280 nan 0.000 0.524 257 V N 5.472 125.427 119.914 0.068 0.000 2.483 257 V HA 0.483 4.601 4.120 -0.003 0.000 0.295 257 V C -0.742 175.377 176.094 0.040 0.000 1.035 257 V CA -0.413 61.907 62.300 0.033 0.000 0.896 257 V CB 1.125 32.953 31.823 0.009 0.000 0.986 257 V HN 0.546 nan 8.190 nan 0.000 0.447 258 L N 3.949 125.187 121.223 0.025 0.000 2.279 258 L HA 0.675 5.013 4.340 -0.003 0.000 0.262 258 L C -0.719 176.158 176.870 0.013 0.000 1.019 258 L CA -0.905 53.946 54.840 0.018 0.000 0.823 258 L CB 1.886 43.952 42.059 0.012 0.000 1.358 258 L HN 0.556 nan 8.230 nan 0.000 0.432 259 E N 1.055 121.261 120.200 0.010 0.000 2.081 259 E HA 0.183 4.531 4.350 -0.003 0.000 0.281 259 E C -0.684 175.923 176.600 0.012 0.000 0.986 259 E CA -0.589 55.817 56.400 0.009 0.000 0.796 259 E CB 0.966 30.670 29.700 0.007 0.000 1.085 259 E HN 0.267 nan 8.360 nan 0.000 0.398 260 Q N 3.013 122.821 119.800 0.014 0.000 2.333 260 Q HA 0.006 4.344 4.340 -0.003 0.000 0.299 260 Q C -0.500 175.510 176.000 0.017 0.000 1.067 260 Q CA 0.524 56.338 55.803 0.019 0.000 0.943 260 Q CB 0.313 29.062 28.738 0.019 0.000 1.233 260 Q HN 0.661 nan 8.270 nan 0.000 0.401 261 N N 0.996 119.709 118.700 0.021 0.000 2.725 261 N HA 0.163 4.901 4.740 -0.003 0.000 0.312 261 N C 0.210 175.731 175.510 0.018 0.000 1.295 261 N CA -0.246 52.815 53.050 0.018 0.000 0.914 261 N CB 0.249 38.748 38.487 0.020 0.000 1.177 261 N HN 0.583 nan 8.380 nan 0.000 0.601 262 Q N -0.914 118.896 119.800 0.016 0.000 2.096 262 Q HA -0.087 4.251 4.340 -0.003 0.000 0.204 262 Q C 0.263 176.273 176.000 0.016 0.000 0.982 262 Q CA 1.334 57.146 55.803 0.014 0.000 0.850 262 Q CB -0.090 28.655 28.738 0.012 0.000 0.901 262 Q HN 0.588 nan 8.270 nan 0.000 0.422 263 E N -0.586 119.626 120.200 0.021 0.000 2.437 263 E HA 0.090 4.438 4.350 -0.003 0.000 0.189 263 E C 0.512 177.128 176.600 0.026 0.000 1.054 263 E CA 0.383 56.796 56.400 0.022 0.000 0.874 263 E CB 0.579 30.294 29.700 0.025 0.000 1.011 263 E HN 0.470 nan 8.360 nan 0.000 0.474 264 G N 3.549 112.367 108.800 0.029 0.000 2.323 264 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.292 264 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.292 264 G C 0.096 175.027 174.900 0.052 0.000 1.040 264 G CA 0.823 45.944 45.100 0.035 0.000 0.942 264 G HN 0.375 nan 8.290 nan 0.000 0.506 265 D N -2.199 118.242 120.400 0.069 0.000 2.692 265 D HA 0.471 5.109 4.640 -0.003 0.000 0.290 265 D C 1.490 177.867 176.300 0.128 0.000 1.455 265 D CA 0.720 54.792 54.000 0.120 0.000 0.796 265 D CB -0.260 40.627 40.800 0.145 0.000 1.131 265 D HN 0.548 nan 8.370 nan 0.000 0.467 266 A N 1.013 123.876 122.820 0.073 0.000 1.908 266 A HA 0.029 4.347 4.320 -0.003 0.000 0.218 266 A C 2.369 179.972 177.584 0.033 0.000 1.181 266 A CA 2.237 54.300 52.037 0.042 0.000 0.627 266 A CB -0.691 18.324 19.000 0.025 0.000 0.818 266 A HN 0.423 nan 8.150 nan 0.000 0.445 267 A N -1.316 121.535 122.820 0.052 0.000 1.858 267 A HA -0.123 4.194 4.320 -0.003 0.000 0.216 267 A C 2.166 179.776 177.584 0.044 0.000 1.190 267 A CA 1.737 53.796 52.037 0.036 0.000 0.617 267 A CB -1.012 18.011 19.000 0.038 0.000 0.827 267 A HN 0.818 nan 8.150 nan 0.000 0.443 268 Y N 0.744 121.045 120.300 0.002 0.000 2.151 268 Y HA -0.264 4.284 4.550 -0.003 0.000 0.284 268 Y C 2.452 178.342 175.900 -0.016 0.000 1.166 268 Y CA 2.168 60.271 58.100 0.004 0.000 1.163 268 Y CB -0.189 38.283 38.460 0.020 0.000 0.974 268 Y HN 0.168 nan 8.280 nan 0.000 0.511 269 R N 0.643 121.068 120.500 -0.126 0.000 2.083 269 R HA -0.173 4.165 4.340 -0.003 0.000 0.237 269 R C 2.213 178.376 176.300 -0.229 0.000 1.137 269 R CA 1.777 57.758 56.100 -0.199 0.000 0.951 269 R CB -0.842 29.429 30.300 -0.048 0.000 0.851 269 R HN 0.282 nan 8.270 nan 0.000 0.434 270 K N 1.001 121.304 120.400 -0.160 0.000 2.026 270 K HA -0.042 4.276 4.320 -0.003 0.000 0.208 270 K C 1.906 178.371 176.600 -0.226 0.000 1.048 270 K CA 1.792 57.975 56.287 -0.174 0.000 0.929 270 K CB -0.561 31.863 32.500 -0.128 0.000 0.713 270 K HN 0.115 nan 8.250 nan 0.000 0.439 271 A N 0.948 123.639 122.820 -0.216 0.000 1.917 271 A HA -0.162 4.156 4.320 -0.003 0.000 0.219 271 A C 2.298 179.703 177.584 -0.298 0.000 1.182 271 A CA 1.879 53.784 52.037 -0.220 0.000 0.633 271 A CB -0.828 18.081 19.000 -0.152 0.000 0.819 271 A HN 0.355 nan 8.150 nan 0.000 0.448 272 L N -0.953 120.027 121.223 -0.404 0.000 2.012 272 L HA -0.244 4.094 4.340 -0.003 0.000 0.210 272 L C 2.471 179.179 176.870 -0.272 0.000 1.073 272 L CA 2.051 56.674 54.840 -0.361 0.000 0.748 272 L CB -0.687 41.113 42.059 -0.431 0.000 0.891 272 L HN 0.491 nan 8.230 nan 0.000 0.431 273 D N -0.130 120.117 120.400 -0.256 0.000 2.104 273 D HA -0.237 4.401 4.640 -0.003 0.000 0.194 273 D C 2.077 178.212 176.300 -0.275 0.000 0.994 273 D CA 1.035 54.903 54.000 -0.220 0.000 0.830 273 D CB 0.051 40.736 40.800 -0.191 0.000 0.959 273 D HN 0.063 nan 8.370 nan 0.000 0.452 274 L N 0.500 121.520 121.223 -0.339 0.000 2.012 274 L HA -0.045 4.293 4.340 -0.003 0.000 0.210 274 L C 2.164 178.559 176.870 -0.792 0.000 1.073 274 L CA 2.139 56.692 54.840 -0.478 0.000 0.748 274 L CB -1.081 40.727 42.059 -0.419 0.000 0.891 274 L HN 0.115 nan 8.230 nan 0.000 0.431 275 A N -0.659 121.789 122.820 -0.620 0.000 1.940 275 A HA -0.235 4.083 4.320 -0.003 0.000 0.219 275 A C 2.406 179.775 177.584 -0.357 0.000 1.176 275 A CA 1.753 53.447 52.037 -0.570 0.000 0.631 275 A CB -0.579 18.277 19.000 -0.241 0.000 0.814 275 A HN 0.503 nan 8.150 nan 0.000 0.446 276 R N -0.202 120.146 120.500 -0.253 0.000 2.152 276 R HA -0.123 4.215 4.340 -0.003 0.000 0.232 276 R C 1.702 177.950 176.300 -0.087 0.000 1.117 276 R CA 1.374 57.400 56.100 -0.125 0.000 0.981 276 R CB -0.259 29.976 30.300 -0.108 0.000 0.870 276 R HN 0.691 nan 8.270 nan 0.000 0.451 277 E N -0.379 119.714 120.200 -0.178 0.000 2.338 277 E HA -0.129 4.219 4.350 -0.003 0.000 0.197 277 E C 1.349 178.093 176.600 0.241 0.000 1.007 277 E CA 0.739 57.123 56.400 -0.027 0.000 0.849 277 E CB 0.060 29.716 29.700 -0.074 0.000 0.774 277 E HN 0.476 nan 8.360 nan 0.000 0.506 278 F N -0.182 119.774 119.950 0.010 0.000 2.530 278 F HA -0.032 4.493 4.527 -0.003 0.000 0.292 278 F C 1.844 177.665 175.800 0.035 0.000 1.109 278 F CA -0.615 57.398 58.000 0.023 0.000 1.450 278 F CB 0.180 39.190 39.000 0.016 0.000 1.114 278 F HN 0.007 nan 8.300 nan 0.000 0.560 279 L N 1.119 122.466 121.223 0.207 0.000 2.043 279 L HA -0.164 4.174 4.340 -0.003 0.000 0.212 279 L C -0.721 176.228 176.870 0.132 0.000 1.075 279 L CA 2.005 56.928 54.840 0.137 0.000 0.752 279 L CB -2.456 39.650 42.059 0.078 0.000 0.891 279 L HN -0.023 nan 8.230 nan 0.000 0.432 280 P HA -0.028 nan 4.420 nan 0.000 0.242 280 P C 0.101 177.522 177.300 0.200 0.000 1.197 280 P CA 0.395 63.563 63.100 0.113 0.000 0.765 280 P CB 0.192 31.938 31.700 0.076 0.000 0.936 281 Q N -0.601 119.335 119.800 0.226 0.000 2.204 281 Q HA 0.576 4.914 4.340 -0.003 0.000 0.254 281 Q C 0.732 176.869 176.000 0.227 0.000 0.981 281 Q CA -0.537 55.419 55.803 0.255 0.000 0.897 281 Q CB 0.222 29.032 28.738 0.120 0.000 1.273 281 Q HN -0.048 nan 8.270 nan 0.000 0.464 282 G N 1.939 110.727 108.800 -0.021 0.000 2.272 282 G HA2 0.101 4.059 3.960 -0.003 0.000 0.274 282 G HA3 0.101 4.059 3.960 -0.003 0.000 0.274 282 G C -1.804 173.013 174.900 -0.137 0.000 1.136 282 G CA -0.752 44.145 45.100 -0.338 0.000 1.098 282 G HN 0.469 nan 8.290 nan 0.000 0.425 283 P HA -0.177 nan 4.420 nan 0.000 0.216 283 P C 2.059 179.321 177.300 -0.063 0.000 1.157 283 P CA 0.622 63.706 63.100 -0.027 0.000 0.880 283 P CB 0.233 31.938 31.700 0.007 0.000 0.791 284 V N -0.438 119.417 119.914 -0.097 0.000 2.427 284 V HA -0.207 3.910 4.120 -0.003 0.000 0.248 284 V C 2.413 178.435 176.094 -0.120 0.000 1.051 284 V CA 2.056 64.296 62.300 -0.100 0.000 1.048 284 V CB -1.661 30.095 31.823 -0.112 0.000 0.666 284 V HN 0.106 nan 8.190 nan 0.000 0.456 285 A N -0.313 122.412 122.820 -0.159 0.000 1.873 285 A HA -0.191 4.127 4.320 -0.003 0.000 0.215 285 A C 2.234 179.748 177.584 -0.117 0.000 1.186 285 A CA 1.835 53.776 52.037 -0.160 0.000 0.616 285 A CB -0.470 18.413 19.000 -0.195 0.000 0.823 285 A HN 0.375 nan 8.150 nan 0.000 0.442 286 M N -0.259 119.278 119.600 -0.104 0.000 2.106 286 M HA -0.167 4.311 4.480 -0.003 0.000 0.259 286 M C 2.200 178.451 176.300 -0.083 0.000 1.068 286 M CA 1.585 56.827 55.300 -0.098 0.000 1.100 286 M CB -1.219 31.330 32.600 -0.085 0.000 1.351 286 M HN 0.437 nan 8.290 nan 0.000 0.404 287 R N -0.038 120.422 120.500 -0.066 0.000 2.057 287 R HA -0.078 4.260 4.340 -0.003 0.000 0.229 287 R C 2.226 178.497 176.300 -0.048 0.000 1.136 287 R CA 1.742 57.812 56.100 -0.049 0.000 0.952 287 R CB -0.910 29.367 30.300 -0.038 0.000 0.848 287 R HN 0.446 nan 8.270 nan 0.000 0.430 288 V N -1.126 118.754 119.914 -0.056 0.000 2.626 288 V HA -0.063 4.055 4.120 -0.003 0.000 0.252 288 V C 2.294 178.364 176.094 -0.040 0.000 1.067 288 V CA 1.680 63.952 62.300 -0.046 0.000 1.081 288 V CB -0.901 30.889 31.823 -0.055 0.000 0.686 288 V HN 0.253 nan 8.190 nan 0.000 0.468 289 A N 0.553 123.341 122.820 -0.053 0.000 1.930 289 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 289 A C 2.410 179.966 177.584 -0.045 0.000 1.175 289 A CA 2.021 54.030 52.037 -0.047 0.000 0.627 289 A CB -0.549 18.411 19.000 -0.066 0.000 0.815 289 A HN 0.602 nan 8.150 nan 0.000 0.443 290 K N -0.248 120.121 120.400 -0.053 0.000 2.097 290 K HA -0.022 4.296 4.320 -0.003 0.000 0.205 290 K C 1.859 178.442 176.600 -0.029 0.000 1.050 290 K CA 1.090 57.349 56.287 -0.046 0.000 0.938 290 K CB -0.271 32.201 32.500 -0.046 0.000 0.718 290 K HN 0.481 nan 8.250 nan 0.000 0.442 291 L N 0.450 121.658 121.223 -0.026 0.000 2.017 291 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 291 L C 2.669 179.531 176.870 -0.013 0.000 1.073 291 L CA 1.295 56.125 54.840 -0.017 0.000 0.745 291 L CB -0.671 41.379 42.059 -0.016 0.000 0.894 291 L HN 0.285 nan 8.230 nan 0.000 0.432 292 A N 0.461 123.274 122.820 -0.012 0.000 1.883 292 A HA -0.214 4.103 4.320 -0.003 0.000 0.217 292 A C 2.194 179.773 177.584 -0.009 0.000 1.186 292 A CA 1.727 53.761 52.037 -0.005 0.000 0.624 292 A CB -0.701 18.301 19.000 0.003 0.000 0.822 292 A HN 0.345 nan 8.150 nan 0.000 0.444 293 I N -0.367 120.195 120.570 -0.014 0.000 2.113 293 I HA -0.279 3.889 4.170 -0.003 0.000 0.238 293 I C 2.352 178.461 176.117 -0.013 0.000 1.070 293 I CA 1.571 62.862 61.300 -0.016 0.000 1.332 293 I CB -0.569 37.417 38.000 -0.023 0.000 1.044 293 I HN 0.285 nan 8.210 nan 0.000 0.402 294 N N 0.683 119.375 118.700 -0.014 0.000 2.043 294 N HA -0.213 4.524 4.740 -0.003 0.000 0.193 294 N C 1.885 177.389 175.510 -0.009 0.000 1.037 294 N CA 1.499 54.542 53.050 -0.011 0.000 0.851 294 N CB -0.328 38.153 38.487 -0.011 0.000 1.027 294 N HN 0.419 nan 8.380 nan 0.000 0.422 295 Q N -0.655 119.141 119.800 -0.008 0.000 2.079 295 Q HA 0.035 4.373 4.340 -0.003 0.000 0.200 295 Q C 2.171 178.167 176.000 -0.006 0.000 0.974 295 Q CA 1.308 57.107 55.803 -0.007 0.000 0.840 295 Q CB -0.332 28.403 28.738 -0.006 0.000 0.898 295 Q HN 0.426 nan 8.270 nan 0.000 0.430 296 G N 0.676 109.472 108.800 -0.007 0.000 2.432 296 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.219 296 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.219 296 G C 1.392 176.287 174.900 -0.008 0.000 1.135 296 G CA 0.514 45.610 45.100 -0.007 0.000 0.767 296 G HN 0.148 nan 8.290 nan 0.000 0.550 297 M N 0.543 120.138 119.600 -0.008 0.000 2.374 297 M HA 0.037 4.515 4.480 -0.003 0.000 0.264 297 M C 1.425 177.720 176.300 -0.008 0.000 1.067 297 M CA 0.857 56.151 55.300 -0.009 0.000 1.103 297 M CB -0.323 32.271 32.600 -0.010 0.000 1.402 297 M HN 0.126 nan 8.290 nan 0.000 0.444 298 E N 0.850 121.045 120.200 -0.008 0.000 2.419 298 E HA 0.165 4.513 4.350 -0.003 0.000 0.190 298 E C 0.292 176.888 176.600 -0.006 0.000 1.040 298 E CA 0.007 56.403 56.400 -0.007 0.000 0.900 298 E CB -0.095 29.601 29.700 -0.007 0.000 1.054 298 E HN 0.358 nan 8.360 nan 0.000 0.462 299 V N -2.500 117.410 119.914 -0.006 0.000 3.206 299 V HA 0.352 4.470 4.120 -0.003 0.000 0.305 299 V C -0.515 175.575 176.094 -0.006 0.000 1.257 299 V CA -1.472 60.825 62.300 -0.006 0.000 1.057 299 V CB 2.002 33.822 31.823 -0.005 0.000 1.075 299 V HN 0.030 nan 8.190 nan 0.000 0.443 300 D N 1.063 121.460 120.400 -0.006 0.000 2.449 300 D HA -0.034 4.604 4.640 -0.003 0.000 0.236 300 D C 1.096 177.391 176.300 -0.007 0.000 1.149 300 D CA -0.185 53.811 54.000 -0.006 0.000 0.878 300 D CB 1.575 42.372 40.800 -0.006 0.000 1.198 300 D HN 0.643 nan 8.370 nan 0.000 0.446 301 L N 3.210 124.428 121.223 -0.008 0.000 2.043 301 L HA -0.235 4.103 4.340 -0.003 0.000 0.212 301 L C 2.264 179.128 176.870 -0.010 0.000 1.075 301 L CA 1.488 56.323 54.840 -0.009 0.000 0.752 301 L CB -0.543 41.510 42.059 -0.010 0.000 0.891 301 L HN 0.501 nan 8.230 nan 0.000 0.432 302 V N -0.736 119.172 119.914 -0.010 0.000 2.255 302 V HA -0.347 3.771 4.120 -0.003 0.000 0.247 302 V C 2.469 178.557 176.094 -0.010 0.000 1.051 302 V CA 2.355 64.649 62.300 -0.011 0.000 1.018 302 V CB -1.008 30.810 31.823 -0.010 0.000 0.641 302 V HN 0.569 nan 8.190 nan 0.000 0.445 303 T N 0.163 114.712 114.554 -0.008 0.000 2.788 303 T HA -0.131 4.217 4.350 -0.003 0.000 0.268 303 T C 1.887 176.584 174.700 -0.007 0.000 1.044 303 T CA 1.455 63.551 62.100 -0.007 0.000 1.139 303 T CB -0.698 68.167 68.868 -0.006 0.000 0.867 303 T HN 0.635 nan 8.240 nan 0.000 0.454 304 G N 1.348 110.144 108.800 -0.007 0.000 2.442 304 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.219 304 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.219 304 G C 1.470 176.366 174.900 -0.007 0.000 1.141 304 G CA 0.482 45.578 45.100 -0.007 0.000 0.763 304 G HN 0.449 nan 8.290 nan 0.000 0.554 305 L N 0.447 121.664 121.223 -0.010 0.000 2.141 305 L HA -0.004 4.334 4.340 -0.003 0.000 0.209 305 L C 3.364 180.227 176.870 -0.012 0.000 1.094 305 L CA 0.829 55.660 54.840 -0.014 0.000 0.763 305 L CB -0.310 41.737 42.059 -0.019 0.000 0.908 305 L HN 0.313 nan 8.230 nan 0.000 0.437 306 A N 0.233 123.048 122.820 -0.009 0.000 1.930 306 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 306 A C 2.196 179.781 177.584 0.000 0.000 1.175 306 A CA 1.322 53.355 52.037 -0.006 0.000 0.627 306 A CB -0.537 18.459 19.000 -0.006 0.000 0.815 306 A HN 0.344 nan 8.150 nan 0.000 0.443 307 I N -0.652 119.919 120.570 0.001 0.000 2.252 307 I HA -0.236 3.932 4.170 -0.003 0.000 0.245 307 I C 2.552 178.678 176.117 0.015 0.000 1.102 307 I CA 1.685 62.988 61.300 0.005 0.000 1.385 307 I CB -0.273 37.728 38.000 0.001 0.000 1.064 307 I HN 0.565 nan 8.210 nan 0.000 0.414 308 E N 1.338 121.547 120.200 0.015 0.000 2.051 308 E HA -0.317 4.031 4.350 -0.003 0.000 0.192 308 E C 2.110 178.747 176.600 0.061 0.000 0.991 308 E CA 1.635 58.055 56.400 0.032 0.000 0.799 308 E CB -0.098 29.612 29.700 0.017 0.000 0.748 308 E HN 0.449 nan 8.360 nan 0.000 0.449 309 E N -0.108 120.109 120.200 0.029 0.000 2.097 309 E HA -0.249 4.099 4.350 -0.003 0.000 0.196 309 E C 1.868 178.513 176.600 0.076 0.000 1.000 309 E CA 1.292 57.711 56.400 0.033 0.000 0.804 309 E CB -0.204 29.493 29.700 -0.006 0.000 0.740 309 E HN 0.367 nan 8.360 nan 0.000 0.454 310 A N -0.075 122.774 122.820 0.048 0.000 2.014 310 A HA -0.106 4.212 4.320 -0.003 0.000 0.218 310 A C 2.326 179.935 177.584 0.041 0.000 1.163 310 A CA 1.048 53.109 52.037 0.040 0.000 0.652 310 A CB -0.460 18.552 19.000 0.019 0.000 0.808 310 A HN 0.496 nan 8.150 nan 0.000 0.449 311 C N -2.702 116.628 119.300 0.049 0.000 2.475 311 C HA 0.026 4.484 4.460 -0.003 0.000 0.279 311 C C 2.395 177.401 174.990 0.027 0.000 1.322 311 C CA 0.846 59.879 59.018 0.025 0.000 1.734 311 C CB -1.448 26.303 27.740 0.019 0.000 2.005 311 C HN 0.743 nan 8.230 nan 0.000 0.495 312 Y N 2.206 122.487 120.300 -0.032 0.000 2.224 312 Y HA -0.096 4.452 4.550 -0.002 0.000 0.289 312 Y C 2.487 178.367 175.900 -0.033 0.000 1.146 312 Y CA 1.494 59.573 58.100 -0.035 0.000 1.182 312 Y CB -0.361 38.080 38.460 -0.032 0.000 0.983 312 Y HN 0.235 nan 8.280 nan 0.000 0.524 313 A N 0.220 123.145 122.820 0.176 0.000 1.940 313 A HA -0.289 4.029 4.320 -0.003 0.000 0.219 313 A C 2.037 179.617 177.584 -0.007 0.000 1.176 313 A CA 2.048 54.146 52.037 0.103 0.000 0.631 313 A CB -0.728 18.317 19.000 0.074 0.000 0.814 313 A HN 0.683 nan 8.150 nan 0.000 0.446 314 Q N -0.731 119.047 119.800 -0.037 0.000 2.291 314 Q HA -0.117 4.221 4.340 -0.003 0.000 0.205 314 Q C 2.066 177.996 176.000 -0.118 0.000 0.970 314 Q CA 1.649 57.413 55.803 -0.065 0.000 0.876 314 Q CB -0.349 28.357 28.738 -0.053 0.000 0.935 314 Q HN 0.923 nan 8.270 nan 0.000 0.455 315 T N -2.160 112.270 114.554 -0.206 0.000 3.054 315 T HA 0.073 4.421 4.350 -0.003 0.000 0.259 315 T C 1.813 176.376 174.700 -0.229 0.000 1.092 315 T CA 0.049 61.989 62.100 -0.266 0.000 1.121 315 T CB -0.100 68.510 68.868 -0.429 0.000 0.912 315 T HN 0.123 nan 8.240 nan 0.000 0.489 316 I N 2.445 122.903 120.570 -0.186 0.000 2.127 316 I HA -0.032 4.136 4.170 -0.003 0.000 0.241 316 I C -0.461 175.621 176.117 -0.059 0.000 1.075 316 I CA 1.131 62.375 61.300 -0.093 0.000 1.334 316 I CB -1.201 36.796 38.000 -0.006 0.000 1.040 316 I HN 0.239 nan 8.210 nan 0.000 0.405 317 P HA 0.024 nan 4.420 nan 0.000 0.259 317 P C -0.068 177.208 177.300 -0.040 0.000 1.480 317 P CA 0.488 63.569 63.100 -0.033 0.000 0.842 317 P CB -0.740 30.946 31.700 -0.023 0.000 1.513 318 T N -3.494 111.024 114.554 -0.061 0.000 2.929 318 T HA 0.368 4.716 4.350 -0.003 0.000 0.284 318 T C 1.161 175.833 174.700 -0.046 0.000 1.014 318 T CA -0.772 61.290 62.100 -0.063 0.000 1.051 318 T CB 2.168 70.975 68.868 -0.102 0.000 1.028 318 T HN -0.143 nan 8.240 nan 0.000 0.485 319 K N 0.704 121.088 120.400 -0.026 0.000 2.057 319 K HA -0.078 4.240 4.320 -0.003 0.000 0.206 319 K C 1.583 178.193 176.600 0.017 0.000 1.050 319 K CA 1.288 57.577 56.287 0.003 0.000 0.935 319 K CB -0.132 32.380 32.500 0.020 0.000 0.715 319 K HN 0.575 nan 8.250 nan 0.000 0.439 320 D N 0.848 121.237 120.400 -0.019 0.000 2.158 320 D HA -0.196 4.442 4.640 -0.003 0.000 0.197 320 D C 1.853 178.108 176.300 -0.074 0.000 0.995 320 D CA 1.034 55.003 54.000 -0.051 0.000 0.846 320 D CB -0.133 40.450 40.800 -0.362 0.000 0.941 320 D HN 0.178 nan 8.370 nan 0.000 0.456 321 R N 0.364 120.799 120.500 -0.108 0.000 2.091 321 R HA -0.107 4.231 4.340 -0.003 0.000 0.238 321 R C 2.378 178.681 176.300 0.004 0.000 1.136 321 R CA 0.979 57.028 56.100 -0.085 0.000 0.959 321 R CB -0.187 30.053 30.300 -0.100 0.000 0.856 321 R HN 0.202 nan 8.270 nan 0.000 0.437 322 L N -0.008 121.229 121.223 0.024 0.000 2.131 322 L HA -0.052 4.286 4.340 -0.003 0.000 0.206 322 L C 2.404 179.331 176.870 0.093 0.000 1.087 322 L CA 0.973 55.843 54.840 0.049 0.000 0.767 322 L CB -0.418 41.661 42.059 0.034 0.000 0.917 322 L HN 0.218 nan 8.230 nan 0.000 0.441 323 E N 1.095 121.375 120.200 0.134 0.000 2.268 323 E HA -0.127 4.221 4.350 -0.003 0.000 0.195 323 E C 1.997 178.741 176.600 0.239 0.000 0.995 323 E CA 1.341 57.846 56.400 0.176 0.000 0.836 323 E CB -0.179 29.652 29.700 0.219 0.000 0.763 323 E HN 0.303 nan 8.360 nan 0.000 0.491 324 G N 0.337 109.337 108.800 0.334 0.000 2.426 324 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.214 324 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.214 324 G C 1.526 176.565 174.900 0.232 0.000 1.156 324 G CA 0.480 45.799 45.100 0.364 0.000 0.802 324 G HN 0.301 nan 8.290 nan 0.000 0.534 325 L N -0.301 121.007 121.223 0.142 0.000 2.217 325 L HA 0.105 4.443 4.340 -0.003 0.000 0.211 325 L C 2.516 179.466 176.870 0.133 0.000 1.107 325 L CA 0.247 55.148 54.840 0.101 0.000 0.783 325 L CB -0.131 41.962 42.059 0.056 0.000 0.919 325 L HN 0.191 nan 8.230 nan 0.000 0.442 326 L N -0.556 120.742 121.223 0.126 0.000 2.375 326 L HA 0.114 4.452 4.340 -0.003 0.000 0.215 326 L C 2.494 179.426 176.870 0.103 0.000 1.108 326 L CA 1.124 56.023 54.840 0.099 0.000 0.830 326 L CB -0.284 41.818 42.059 0.071 0.000 0.959 326 L HN 0.074 nan 8.230 nan 0.000 0.457 327 A N -0.987 121.917 122.820 0.140 0.000 1.930 327 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 327 A C 1.957 179.576 177.584 0.059 0.000 1.175 327 A CA 1.533 53.619 52.037 0.082 0.000 0.627 327 A CB -0.806 18.243 19.000 0.081 0.000 0.815 327 A HN 0.399 nan 8.150 nan 0.000 0.443 328 F N 0.166 120.118 119.950 0.004 0.000 2.367 328 F HA 0.018 4.544 4.527 -0.003 0.000 0.298 328 F C 2.229 178.033 175.800 0.005 0.000 1.094 328 F CA 1.345 59.349 58.000 0.006 0.000 1.409 328 F CB 0.001 39.011 39.000 0.016 0.000 1.064 328 F HN 0.214 nan 8.300 nan 0.000 0.528 329 K N 1.165 121.663 120.400 0.163 0.000 2.001 329 K HA -0.171 4.146 4.320 -0.003 0.000 0.208 329 K C 1.077 177.699 176.600 0.036 0.000 1.048 329 K CA 1.832 58.173 56.287 0.089 0.000 0.932 329 K CB -0.283 32.261 32.500 0.074 0.000 0.715 329 K HN 0.290 nan 8.250 nan 0.000 0.437 330 E N 1.462 121.672 120.200 0.017 0.000 2.463 330 E HA -0.001 4.347 4.350 -0.003 0.000 0.191 330 E C -0.660 175.907 176.600 -0.054 0.000 1.083 330 E CA -0.131 56.261 56.400 -0.014 0.000 0.872 330 E CB 0.233 29.927 29.700 -0.011 0.000 0.966 330 E HN 0.136 nan 8.360 nan 0.000 0.491 331 K N 1.368 121.715 120.400 -0.090 0.000 4.418 331 K HA -0.230 4.088 4.320 -0.003 0.000 0.285 331 K C -0.419 176.079 176.600 -0.169 0.000 0.874 331 K CA 1.015 57.202 56.287 -0.167 0.000 0.844 331 K CB -1.674 30.759 32.500 -0.112 0.000 1.691 331 K HN 0.530 nan 8.250 nan 0.000 0.433 332 R N -1.589 118.784 120.500 -0.213 0.000 2.690 332 R HA 0.492 4.830 4.340 -0.003 0.000 0.269 332 R C -3.201 172.983 176.300 -0.193 0.000 1.037 332 R CA -2.129 53.871 56.100 -0.167 0.000 0.877 332 R CB 0.776 31.013 30.300 -0.105 0.000 1.255 332 R HN -0.171 nan 8.270 nan 0.000 0.467 333 P HA 0.198 nan 4.420 nan 0.000 0.271 333 P C -2.386 174.802 177.300 -0.185 0.000 1.226 333 P CA -1.001 62.004 63.100 -0.158 0.000 0.765 333 P CB 0.176 31.805 31.700 -0.119 0.000 0.835 334 P HA 0.094 nan 4.420 nan 0.000 0.268 334 P C 0.205 177.260 177.300 -0.408 0.000 1.208 334 P CA 0.119 62.963 63.100 -0.427 0.000 0.777 334 P CB 0.519 31.657 31.700 -0.938 0.000 0.875 335 R N 1.864 122.205 120.500 -0.265 0.000 2.935 335 R HA 0.201 4.539 4.340 -0.003 0.000 0.354 335 R C -0.068 176.232 176.300 0.000 0.000 1.206 335 R CA -0.574 55.456 56.100 -0.117 0.000 1.082 335 R CB -0.759 29.514 30.300 -0.045 0.000 1.431 335 R HN 0.618 nan 8.270 nan 0.000 0.582 336 Y N 1.126 121.440 120.300 0.022 0.000 3.073 336 Y HA -0.276 4.272 4.550 -0.003 0.000 0.344 336 Y C 1.464 177.372 175.900 0.013 0.000 1.277 336 Y CA 0.493 58.603 58.100 0.017 0.000 1.534 336 Y CB 0.618 39.089 38.460 0.018 0.000 1.273 336 Y HN 0.047 nan 8.280 nan 0.000 0.633 337 K N 0.863 121.373 120.400 0.183 0.000 2.491 337 K HA 0.231 4.549 4.320 -0.003 0.000 0.211 337 K C 0.811 177.447 176.600 0.061 0.000 1.210 337 K CA 0.438 56.782 56.287 0.096 0.000 1.003 337 K CB 1.360 33.900 32.500 0.066 0.000 1.009 337 K HN 0.937 nan 8.250 nan 0.000 0.577 338 G N 2.094 110.919 108.800 0.041 0.000 2.142 338 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.225 338 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.225 338 G C -0.426 174.464 174.900 -0.016 0.000 1.015 338 G CA 0.023 45.120 45.100 -0.005 0.000 0.716 338 G HN 0.292 nan 8.290 nan 0.000 0.508 339 E N 0.000 120.193 120.200 -0.012 0.000 2.725 339 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 339 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 339 E CB 0.000 29.704 29.700 0.006 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440