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 2wfc_1_A DATA FIRST_RESID 29 DATA SEQUENCE PIKEGDKLPA VTVFGATPND KVNMAELFAG KKGVLFAVPG AFTPGSSKTH DATA SEQUENCE LPGYVEQAAA IHGKGVDIIA CMAVNDSFVM DAWGKAHGAD DKVQMLADPG DATA SEQUENCE GAFTKAVDME LDLSAVLGNV RSKRYSLVIE DGVVTKVNVE PDGKGLTCSL DATA SEQUENCE APNILSQLG 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.225 177.300 -0.125 0.000 1.155 29 P CA 0.000 63.029 63.100 -0.118 0.000 0.800 29 P CB 0.000 31.626 31.700 -0.123 0.000 0.726 30 I N 1.100 121.568 120.570 -0.169 0.000 2.993 30 I HA -0.032 4.139 4.170 0.001 0.000 0.301 30 I C 0.002 176.051 176.117 -0.113 0.000 1.229 30 I CA 0.776 61.987 61.300 -0.148 0.000 1.435 30 I CB 0.314 38.199 38.000 -0.191 0.000 1.328 30 I HN 0.157 nan 8.210 nan 0.000 0.584 31 K N 6.517 126.869 120.400 -0.081 0.000 2.267 31 K HA 0.369 4.689 4.320 0.001 0.000 0.246 31 K C -0.843 175.729 176.600 -0.047 0.000 0.954 31 K CA -0.890 55.362 56.287 -0.058 0.000 0.824 31 K CB 1.307 33.780 32.500 -0.045 0.000 1.167 31 K HN 0.534 nan 8.250 nan 0.000 0.431 32 E N 0.193 120.371 120.200 -0.036 0.000 2.608 32 E HA -0.077 4.273 4.350 0.001 0.000 0.259 32 E C 0.780 177.366 176.600 -0.023 0.000 0.951 32 E CA 1.160 57.544 56.400 -0.027 0.000 0.945 32 E CB 0.124 29.813 29.700 -0.019 0.000 0.916 32 E HN 0.918 nan 8.360 nan 0.000 0.477 33 G N 3.288 112.076 108.800 -0.020 0.000 2.213 33 G HA2 -0.204 3.757 3.960 0.001 0.000 0.236 33 G HA3 -0.204 3.757 3.960 0.001 0.000 0.236 33 G C -0.161 174.730 174.900 -0.015 0.000 0.991 33 G CA -0.098 44.993 45.100 -0.015 0.000 0.629 33 G HN 0.553 nan 8.290 nan 0.000 0.517 34 D N 1.248 121.635 120.400 -0.022 0.000 2.302 34 D HA 0.552 5.193 4.640 0.001 0.000 0.248 34 D C 0.673 176.966 176.300 -0.011 0.000 1.094 34 D CA -0.114 53.873 54.000 -0.022 0.000 0.897 34 D CB 0.988 41.764 40.800 -0.039 0.000 1.200 34 D HN 0.090 nan 8.370 nan 0.000 0.429 35 K N 0.920 121.320 120.400 -0.001 0.000 2.401 35 K HA 0.211 4.532 4.320 0.001 0.000 0.278 35 K C 0.023 176.640 176.600 0.029 0.000 1.018 35 K CA -0.234 56.065 56.287 0.020 0.000 0.981 35 K CB 0.359 32.873 32.500 0.024 0.000 0.933 35 K HN 0.307 nan 8.250 nan 0.000 0.477 36 L N 5.758 127.023 121.223 0.071 0.000 2.485 36 L HA 0.117 4.457 4.340 0.001 0.000 0.275 36 L C -1.697 175.250 176.870 0.129 0.000 1.207 36 L CA -1.609 53.310 54.840 0.131 0.000 0.855 36 L CB 0.354 42.560 42.059 0.246 0.000 1.114 36 L HN 0.507 nan 8.230 nan 0.000 0.485 37 P HA 0.066 nan 4.420 nan 0.000 0.275 37 P C -0.687 176.706 177.300 0.156 0.000 1.228 37 P CA -0.487 62.667 63.100 0.090 0.000 0.786 37 P CB 0.950 32.653 31.700 0.004 0.000 0.927 38 A N 3.170 126.045 122.820 0.090 0.000 3.033 38 A HA 0.265 4.585 4.320 0.001 0.000 0.250 38 A C 0.349 177.970 177.584 0.061 0.000 1.633 38 A CA -0.188 51.890 52.037 0.068 0.000 1.290 38 A CB -1.107 17.915 19.000 0.036 0.000 1.048 38 A HN 0.365 nan 8.150 nan 0.000 0.648 39 V N 0.522 120.506 119.914 0.117 0.000 2.481 39 V HA 0.226 4.347 4.120 0.001 0.000 0.286 39 V C 0.706 176.804 176.094 0.007 0.000 1.042 39 V CA -0.270 62.093 62.300 0.105 0.000 0.928 39 V CB 1.708 33.674 31.823 0.237 0.000 0.986 39 V HN 0.526 nan 8.190 nan 0.000 0.462 40 T N 5.076 119.590 114.554 -0.068 0.000 2.761 40 T HA 0.427 4.777 4.350 0.001 0.000 0.296 40 T C 0.023 174.480 174.700 -0.404 0.000 0.934 40 T CA -0.086 61.857 62.100 -0.261 0.000 1.091 40 T CB 0.846 69.547 68.868 -0.278 0.000 0.896 40 T HN 0.687 nan 8.240 nan 0.000 0.515 41 V N 1.287 120.877 119.914 -0.540 0.000 3.229 41 V HA 0.899 5.019 4.120 0.001 0.000 0.310 41 V C -1.118 174.419 176.094 -0.929 0.000 1.206 41 V CA -1.188 60.789 62.300 -0.539 0.000 1.051 41 V CB 1.431 33.075 31.823 -0.298 0.000 1.183 41 V HN 0.650 nan 8.190 nan 0.000 0.466 42 F N -0.517 119.369 119.950 -0.105 0.000 2.576 42 F HA 0.861 5.389 4.527 0.000 0.000 0.313 42 F C 0.951 176.679 175.800 -0.120 0.000 1.078 42 F CA 0.144 58.079 58.000 -0.110 0.000 0.921 42 F CB 2.050 40.982 39.000 -0.113 0.000 1.232 42 F HN 0.883 nan 8.300 nan 0.000 0.459 43 G N 0.667 109.487 108.800 0.034 0.000 3.286 43 G HA2 0.397 4.357 3.960 0.001 0.000 0.173 43 G HA3 0.397 4.357 3.960 0.001 0.000 0.173 43 G C 1.185 176.073 174.900 -0.020 0.000 1.704 43 G CA 0.150 45.239 45.100 -0.018 0.000 1.041 43 G HN 0.775 nan 8.290 nan 0.000 0.561 44 A N -1.061 121.741 122.820 -0.030 0.000 1.972 44 A HA 0.277 4.597 4.320 0.001 0.000 0.219 44 A C 1.573 179.084 177.584 -0.121 0.000 1.169 44 A CA 2.342 54.357 52.037 -0.037 0.000 0.635 44 A CB -0.850 18.148 19.000 -0.003 0.000 0.810 44 A HN 1.213 nan 8.150 nan 0.000 0.446 45 T N -6.547 107.923 114.554 -0.142 0.000 2.865 45 T HA 0.547 4.897 4.350 0.001 0.000 0.294 45 T C -2.731 171.829 174.700 -0.232 0.000 1.119 45 T CA -1.523 60.396 62.100 -0.302 0.000 1.007 45 T CB 1.684 70.484 68.868 -0.115 0.000 1.225 45 T HN -0.134 nan 8.240 nan 0.000 0.515 46 P HA 0.061 nan 4.420 nan 0.000 0.225 46 P C 0.697 177.971 177.300 -0.043 0.000 1.148 46 P CA 0.896 63.814 63.100 -0.303 0.000 0.779 46 P CB -0.163 31.358 31.700 -0.300 0.000 0.780 47 N N -1.333 117.371 118.700 0.008 0.000 2.412 47 N HA -0.017 4.723 4.740 0.001 0.000 0.184 47 N C -0.105 175.458 175.510 0.087 0.000 1.101 47 N CA 0.323 53.410 53.050 0.061 0.000 0.881 47 N CB -0.006 38.503 38.487 0.037 0.000 0.969 47 N HN 0.060 nan 8.380 nan 0.000 0.459 48 D N 1.898 122.357 120.400 0.099 0.000 2.479 48 D HA 0.040 4.680 4.640 0.001 0.000 0.218 48 D C -0.286 176.046 176.300 0.054 0.000 1.131 48 D CA -0.039 53.994 54.000 0.055 0.000 0.916 48 D CB 0.619 41.428 40.800 0.016 0.000 1.022 48 D HN 0.332 nan 8.370 nan 0.000 0.515 49 K N -0.351 120.035 120.400 -0.023 0.000 2.118 49 K HA 0.598 4.919 4.320 0.001 0.000 0.267 49 K C -0.718 175.743 176.600 -0.231 0.000 0.991 49 K CA -0.719 55.438 56.287 -0.218 0.000 0.916 49 K CB 1.927 34.321 32.500 -0.176 0.000 1.041 49 K HN -0.061 nan 8.250 nan 0.000 0.455 50 V N 2.248 121.959 119.914 -0.338 0.000 2.569 50 V HA 0.143 4.263 4.120 0.001 0.000 0.301 50 V C -0.944 174.986 176.094 -0.273 0.000 1.044 50 V CA -1.070 61.069 62.300 -0.268 0.000 0.874 50 V CB 1.612 33.274 31.823 -0.269 0.000 1.002 50 V HN 0.908 nan 8.190 nan 0.000 0.424 51 N N 5.445 124.029 118.700 -0.194 0.000 2.414 51 N HA 0.226 4.967 4.740 0.001 0.000 0.256 51 N C 0.835 176.272 175.510 -0.121 0.000 1.029 51 N CA -0.474 52.493 53.050 -0.139 0.000 0.948 51 N CB 1.493 39.925 38.487 -0.091 0.000 1.102 51 N HN 0.545 nan 8.380 nan 0.000 0.496 52 M N 2.488 122.033 119.600 -0.090 0.000 2.549 52 M HA -0.030 4.451 4.480 0.001 0.000 0.260 52 M C 1.559 177.906 176.300 0.079 0.000 1.076 52 M CA 0.491 55.766 55.300 -0.042 0.000 1.090 52 M CB -1.205 31.369 32.600 -0.042 0.000 1.418 52 M HN 0.659 nan 8.290 nan 0.000 0.486 53 A N -0.034 122.822 122.820 0.060 0.000 2.016 53 A HA -0.070 4.251 4.320 0.001 0.000 0.217 53 A C 2.052 179.661 177.584 0.041 0.000 1.162 53 A CA 0.977 53.059 52.037 0.074 0.000 0.662 53 A CB -0.247 18.786 19.000 0.054 0.000 0.812 53 A HN 0.521 nan 8.150 nan 0.000 0.450 54 E N -0.817 119.373 120.200 -0.016 0.000 2.190 54 E HA -0.013 4.337 4.350 0.001 0.000 0.191 54 E C 1.789 178.331 176.600 -0.098 0.000 0.978 54 E CA 0.390 56.763 56.400 -0.044 0.000 0.839 54 E CB -0.136 29.526 29.700 -0.063 0.000 0.787 54 E HN 0.430 nan 8.360 nan 0.000 0.473 55 L N 0.414 121.522 121.223 -0.193 0.000 2.013 55 L HA -0.184 4.156 4.340 0.001 0.000 0.212 55 L C 1.350 177.910 176.870 -0.516 0.000 1.073 55 L CA 1.859 56.439 54.840 -0.433 0.000 0.753 55 L CB -0.255 41.399 42.059 -0.675 0.000 0.890 55 L HN 0.042 nan 8.230 nan 0.000 0.432 56 F N -0.057 119.883 119.950 -0.016 0.000 2.641 56 F HA 0.456 4.983 4.527 0.001 0.000 0.302 56 F C 1.265 177.068 175.800 0.005 0.000 1.098 56 F CA -0.170 57.831 58.000 0.000 0.000 1.318 56 F CB -1.075 37.932 39.000 0.012 0.000 1.035 56 F HN 0.030 nan 8.300 nan 0.000 0.551 57 A N 0.446 123.330 122.820 0.106 0.000 2.524 57 A HA 0.404 4.725 4.320 0.001 0.000 0.250 57 A C 1.616 179.237 177.584 0.062 0.000 1.078 57 A CA 0.650 52.731 52.037 0.074 0.000 0.761 57 A CB -0.726 18.293 19.000 0.032 0.000 1.012 57 A HN 0.950 nan 8.150 nan 0.000 0.500 58 G N 1.864 110.702 108.800 0.062 0.000 2.166 58 G HA2 -0.261 3.699 3.960 0.001 0.000 0.260 58 G HA3 -0.261 3.699 3.960 0.001 0.000 0.260 58 G C 0.213 175.151 174.900 0.064 0.000 0.986 58 G CA 1.237 46.367 45.100 0.050 0.000 0.683 58 G HN 0.896 nan 8.290 nan 0.000 0.527 59 K N -0.869 119.592 120.400 0.101 0.000 2.395 59 K HA 0.624 4.944 4.320 0.001 0.000 0.245 59 K C -0.250 176.433 176.600 0.139 0.000 1.017 59 K CA -0.975 55.387 56.287 0.125 0.000 0.852 59 K CB 1.826 34.420 32.500 0.157 0.000 1.311 59 K HN 0.066 nan 8.250 nan 0.000 0.452 60 K N 0.458 120.936 120.400 0.129 0.000 2.185 60 K HA 0.513 4.834 4.320 0.001 0.000 0.269 60 K C -0.840 175.847 176.600 0.145 0.000 0.987 60 K CA -0.507 55.838 56.287 0.096 0.000 0.865 60 K CB 1.430 33.972 32.500 0.070 0.000 1.090 60 K HN 0.773 nan 8.250 nan 0.000 0.450 61 G N 1.321 110.137 108.800 0.027 0.000 2.642 61 G HA2 0.533 4.494 3.960 0.001 0.000 0.293 61 G HA3 0.533 4.494 3.960 0.001 0.000 0.293 61 G C -1.634 173.180 174.900 -0.144 0.000 1.341 61 G CA -0.552 44.548 45.100 0.001 0.000 0.916 61 G HN 0.420 nan 8.290 nan 0.000 0.474 62 V N 0.828 120.735 119.914 -0.012 0.000 2.448 62 V HA 0.588 4.709 4.120 0.001 0.000 0.295 62 V C -0.779 175.325 176.094 0.016 0.000 1.025 62 V CA -0.700 61.597 62.300 -0.006 0.000 0.859 62 V CB 1.392 33.267 31.823 0.086 0.000 0.988 62 V HN 0.675 nan 8.190 nan 0.000 0.431 63 L N 7.223 128.440 121.223 -0.010 0.000 2.356 63 L HA 0.802 5.143 4.340 0.001 0.000 0.277 63 L C -0.884 176.032 176.870 0.077 0.000 0.996 63 L CA -0.183 54.679 54.840 0.037 0.000 0.822 63 L CB 1.359 43.469 42.059 0.085 0.000 1.256 63 L HN 0.581 nan 8.230 nan 0.000 0.413 64 F N 3.502 123.302 119.950 -0.249 0.000 2.561 64 F HA 1.000 5.528 4.527 0.001 0.000 0.321 64 F C -0.530 175.028 175.800 -0.403 0.000 1.065 64 F CA -0.880 56.913 58.000 -0.345 0.000 0.934 64 F CB 1.242 39.913 39.000 -0.549 0.000 1.215 64 F HN 0.647 nan 8.300 nan 0.000 0.471 65 A N 1.941 124.461 122.820 -0.501 0.000 2.380 65 A HA 0.906 5.227 4.320 0.001 0.000 0.315 65 A C -0.989 176.508 177.584 -0.146 0.000 1.101 65 A CA -0.421 51.303 52.037 -0.520 0.000 0.771 65 A CB 1.624 20.070 19.000 -0.922 0.000 1.287 65 A HN 1.719 nan 8.150 nan 0.000 0.436 66 V N -1.213 118.667 119.914 -0.056 0.000 3.040 66 V HA 0.700 4.820 4.120 0.001 0.000 0.312 66 V C -2.375 173.728 176.094 0.016 0.000 1.115 66 V CA -1.837 60.519 62.300 0.093 0.000 0.998 66 V CB 1.707 33.629 31.823 0.164 0.000 1.042 66 V HN 0.611 nan 8.190 nan 0.000 0.433 67 P HA 0.183 nan 4.420 nan 0.000 0.221 67 P C 0.649 177.920 177.300 -0.049 0.000 1.150 67 P CA 1.679 64.781 63.100 0.004 0.000 0.800 67 P CB 0.235 31.945 31.700 0.015 0.000 0.787 68 G N -1.427 107.297 108.800 -0.126 0.000 2.556 68 G HA2 0.473 4.433 3.960 0.001 0.000 0.294 68 G HA3 0.473 4.433 3.960 0.001 0.000 0.294 68 G C -1.328 173.236 174.900 -0.560 0.000 1.516 68 G CA -0.199 44.765 45.100 -0.226 0.000 0.824 68 G HN 0.161 nan 8.290 nan 0.000 0.535 69 A N 0.383 122.777 122.820 -0.712 0.000 2.561 69 A HA 0.529 4.849 4.320 0.001 0.000 0.234 69 A C 0.885 177.886 177.584 -0.972 0.000 1.055 69 A CA 1.211 52.366 52.037 -1.469 0.000 0.756 69 A CB -0.605 18.019 19.000 -0.626 0.000 0.986 69 A HN 1.788 nan 8.150 nan 0.000 0.505 70 F N -0.906 118.145 119.950 -1.498 0.000 2.825 70 F HA -0.257 4.271 4.527 0.001 0.000 0.358 70 F C 1.438 177.143 175.800 -0.159 0.000 0.639 70 F CA 1.317 59.074 58.000 -0.405 0.000 1.153 70 F CB -2.608 36.289 39.000 -0.172 0.000 1.610 70 F HN 0.872 nan 8.300 nan 0.000 0.305 71 T N -1.136 113.344 114.554 -0.124 0.000 2.918 71 T HA 0.311 4.661 4.350 0.001 0.000 0.302 71 T C -1.074 173.681 174.700 0.090 0.000 1.045 71 T CA -0.980 61.116 62.100 -0.006 0.000 1.114 71 T CB 1.700 70.542 68.868 -0.044 0.000 0.965 71 T HN -0.137 nan 8.240 nan 0.000 0.540 72 P HA -0.007 nan 4.420 nan 0.000 0.214 72 P C 1.897 179.270 177.300 0.121 0.000 1.162 72 P CA 1.389 64.561 63.100 0.120 0.000 0.879 72 P CB -0.542 31.210 31.700 0.087 0.000 0.786 73 G N -0.166 108.692 108.800 0.097 0.000 2.421 73 G HA2 -0.235 3.725 3.960 0.001 0.000 0.216 73 G HA3 -0.235 3.725 3.960 0.001 0.000 0.216 73 G C 1.733 176.724 174.900 0.153 0.000 1.171 73 G CA 1.143 46.300 45.100 0.095 0.000 0.775 73 G HN 0.213 nan 8.290 nan 0.000 0.543 74 S N 0.813 116.634 115.700 0.201 0.000 2.383 74 S HA -0.106 4.364 4.470 0.001 0.000 0.229 74 S C 2.670 177.495 174.600 0.376 0.000 1.030 74 S CA 1.512 59.919 58.200 0.345 0.000 1.002 74 S CB -0.183 63.196 63.200 0.298 0.000 0.829 74 S HN 0.365 nan 8.310 nan 0.000 0.467 75 S N 0.633 116.521 115.700 0.314 0.000 2.406 75 S HA 0.112 4.582 4.470 0.001 0.000 0.224 75 S C 1.807 176.415 174.600 0.014 0.000 1.030 75 S CA 0.569 58.874 58.200 0.176 0.000 0.958 75 S CB 0.004 63.445 63.200 0.401 0.000 0.811 75 S HN 0.296 nan 8.310 nan 0.000 0.489 76 K N 0.731 121.194 120.400 0.104 0.000 2.211 76 K HA 0.228 4.549 4.320 0.001 0.000 0.201 76 K C 1.502 178.132 176.600 0.049 0.000 1.052 76 K CA 0.944 57.283 56.287 0.088 0.000 0.973 76 K CB -0.296 32.261 32.500 0.094 0.000 0.766 76 K HN 0.284 nan 8.250 nan 0.000 0.466 77 T N -0.968 113.622 114.554 0.059 0.000 3.174 77 T HA 0.012 4.362 4.350 0.001 0.000 0.252 77 T C 1.501 176.246 174.700 0.076 0.000 0.984 77 T CA 0.128 62.254 62.100 0.043 0.000 1.113 77 T CB -0.231 68.657 68.868 0.033 0.000 1.088 77 T HN 0.115 nan 8.240 nan 0.000 0.442 78 H N 1.582 120.659 119.070 0.011 0.000 2.284 78 H HA 0.159 4.716 4.556 0.001 0.000 0.304 78 H C 2.089 177.423 175.328 0.011 0.000 1.069 78 H CA 1.282 57.346 56.048 0.026 0.000 1.327 78 H CB -0.667 29.175 29.762 0.133 0.000 1.387 78 H HN 0.146 nan 8.280 nan 0.000 0.498 79 L N 1.040 122.305 121.223 0.069 0.000 2.056 79 L HA 0.021 4.361 4.340 0.001 0.000 0.207 79 L C -0.938 175.863 176.870 -0.115 0.000 1.078 79 L CA 1.530 56.329 54.840 -0.067 0.000 0.749 79 L CB -1.254 40.542 42.059 -0.440 0.000 0.901 79 L HN 0.200 nan 8.230 nan 0.000 0.433 80 P HA -0.026 nan 4.420 nan 0.000 0.221 80 P C 1.630 178.882 177.300 -0.081 0.000 1.150 80 P CA 1.539 64.587 63.100 -0.087 0.000 0.800 80 P CB -0.362 31.308 31.700 -0.050 0.000 0.787 81 G N -1.331 107.403 108.800 -0.110 0.000 2.408 81 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 81 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 81 G C 1.226 175.934 174.900 -0.320 0.000 1.150 81 G CA 0.515 45.493 45.100 -0.204 0.000 0.776 81 G HN 0.211 nan 8.290 nan 0.000 0.542 82 Y N 0.350 120.484 120.300 -0.276 0.000 2.220 82 Y HA -0.033 4.518 4.550 0.001 0.000 0.291 82 Y C 3.034 178.849 175.900 -0.141 0.000 1.129 82 Y CA 0.791 58.727 58.100 -0.274 0.000 1.161 82 Y CB -0.442 37.740 38.460 -0.464 0.000 0.997 82 Y HN 0.030 nan 8.280 nan 0.000 0.522 83 V N 0.240 120.174 119.914 0.033 0.000 2.287 83 V HA -0.305 3.815 4.120 0.001 0.000 0.248 83 V C 1.911 178.000 176.094 -0.009 0.000 1.053 83 V CA 2.224 64.534 62.300 0.017 0.000 1.027 83 V CB -0.562 31.259 31.823 -0.004 0.000 0.646 83 V HN 0.430 nan 8.190 nan 0.000 0.447 84 E N -0.489 119.688 120.200 -0.038 0.000 2.204 84 E HA -0.158 4.193 4.350 0.001 0.000 0.194 84 E C 1.734 178.302 176.600 -0.053 0.000 0.989 84 E CA 0.646 57.021 56.400 -0.041 0.000 0.824 84 E CB -0.020 29.651 29.700 -0.050 0.000 0.756 84 E HN 0.552 nan 8.360 nan 0.000 0.477 85 Q N -0.671 119.077 119.800 -0.086 0.000 2.201 85 Q HA 0.231 4.572 4.340 0.001 0.000 0.217 85 Q C 1.294 177.246 176.000 -0.079 0.000 0.860 85 Q CA -0.013 55.733 55.803 -0.096 0.000 0.984 85 Q CB 1.158 29.797 28.738 -0.165 0.000 1.095 85 Q HN 0.177 nan 8.270 nan 0.000 0.477 86 A N 0.835 123.626 122.820 -0.049 0.000 1.933 86 A HA -0.107 4.214 4.320 0.001 0.000 0.218 86 A C 2.232 179.804 177.584 -0.021 0.000 1.175 86 A CA 1.695 53.682 52.037 -0.083 0.000 0.628 86 A CB -0.285 18.730 19.000 0.026 0.000 0.814 86 A HN 0.382 nan 8.150 nan 0.000 0.444 87 A N -0.064 122.785 122.820 0.048 0.000 1.877 87 A HA 0.128 4.449 4.320 0.001 0.000 0.216 87 A C 2.516 180.130 177.584 0.050 0.000 1.186 87 A CA 2.210 54.296 52.037 0.081 0.000 0.620 87 A CB -1.036 17.994 19.000 0.050 0.000 0.822 87 A HN 1.060 nan 8.150 nan 0.000 0.443 88 A N -0.322 122.499 122.820 0.002 0.000 1.898 88 A HA -0.027 4.293 4.320 0.001 0.000 0.216 88 A C 2.136 179.713 177.584 -0.011 0.000 1.181 88 A CA 1.495 53.527 52.037 -0.008 0.000 0.620 88 A CB -0.550 18.430 19.000 -0.033 0.000 0.819 88 A HN 0.495 nan 8.150 nan 0.000 0.442 89 I N -1.316 119.223 120.570 -0.052 0.000 2.163 89 I HA -0.237 3.934 4.170 0.001 0.000 0.240 89 I C 2.359 178.460 176.117 -0.025 0.000 1.081 89 I CA 1.560 62.821 61.300 -0.066 0.000 1.353 89 I CB -0.616 37.317 38.000 -0.112 0.000 1.054 89 I HN 0.430 nan 8.210 nan 0.000 0.407 90 H N 0.185 119.281 119.070 0.044 0.000 2.422 90 H HA -0.136 4.420 4.556 0.001 0.000 0.298 90 H C 2.326 177.671 175.328 0.028 0.000 1.098 90 H CA 0.981 57.053 56.048 0.040 0.000 1.315 90 H CB -0.317 29.466 29.762 0.035 0.000 1.382 90 H HN 0.411 nan 8.280 nan 0.000 0.523 91 G N 0.690 109.568 108.800 0.129 0.000 2.470 91 G HA2 -0.201 3.760 3.960 0.001 0.000 0.220 91 G HA3 -0.201 3.760 3.960 0.001 0.000 0.220 91 G C 1.221 176.154 174.900 0.054 0.000 1.121 91 G CA 0.434 45.579 45.100 0.075 0.000 0.766 91 G HN 0.302 nan 8.290 nan 0.000 0.553 92 K N 0.254 120.684 120.400 0.051 0.000 2.500 92 K HA 0.255 4.575 4.320 0.001 0.000 0.206 92 K C 1.345 177.974 176.600 0.048 0.000 1.034 92 K CA 0.393 56.703 56.287 0.038 0.000 1.179 92 K CB 0.577 33.091 32.500 0.024 0.000 0.884 92 K HN 0.314 nan 8.250 nan 0.000 0.493 93 G N 0.802 109.642 108.800 0.066 0.000 2.176 93 G HA2 -0.229 3.732 3.960 0.001 0.000 0.232 93 G HA3 -0.229 3.732 3.960 0.001 0.000 0.232 93 G C 0.152 175.107 174.900 0.092 0.000 0.986 93 G CA -0.229 44.912 45.100 0.068 0.000 0.643 93 G HN 0.142 nan 8.290 nan 0.000 0.522 94 V N 2.029 122.014 119.914 0.120 0.000 2.455 94 V HA 0.245 4.366 4.120 0.001 0.000 0.273 94 V C 1.194 177.441 176.094 0.255 0.000 1.045 94 V CA 0.344 62.736 62.300 0.153 0.000 0.976 94 V CB 1.380 33.272 31.823 0.114 0.000 0.993 94 V HN 0.295 nan 8.190 nan 0.000 0.475 95 D N 4.079 124.603 120.400 0.208 0.000 2.162 95 D HA 0.127 4.768 4.640 0.001 0.000 0.203 95 D C 0.401 176.835 176.300 0.224 0.000 0.967 95 D CA 1.400 55.507 54.000 0.179 0.000 0.840 95 D CB 0.723 41.598 40.800 0.124 0.000 0.972 95 D HN 0.414 nan 8.370 nan 0.000 0.482 96 I N 1.162 121.901 120.570 0.282 0.000 2.571 96 I HA 0.262 4.432 4.170 0.001 0.000 0.289 96 I C -0.805 175.499 176.117 0.312 0.000 1.115 96 I CA -0.540 60.926 61.300 0.276 0.000 1.045 96 I CB 2.758 40.855 38.000 0.161 0.000 1.238 96 I HN -0.303 nan 8.210 nan 0.000 0.424 97 I N 5.449 126.160 120.570 0.234 0.000 2.354 97 I HA 0.760 4.931 4.170 0.001 0.000 0.292 97 I C 0.043 176.224 176.117 0.106 0.000 0.989 97 I CA -0.415 60.980 61.300 0.158 0.000 1.188 97 I CB 1.753 39.805 38.000 0.087 0.000 1.342 97 I HN 0.599 nan 8.210 nan 0.000 0.457 98 A N 5.058 127.910 122.820 0.054 0.000 2.475 98 A HA 0.675 4.996 4.320 0.001 0.000 0.301 98 A C -1.289 176.021 177.584 -0.457 0.000 1.059 98 A CA -0.512 51.456 52.037 -0.114 0.000 0.710 98 A CB 1.855 20.834 19.000 -0.036 0.000 1.288 98 A HN 0.821 nan 8.150 nan 0.000 0.408 99 C N 3.206 122.117 119.300 -0.648 0.000 2.345 99 C HA 0.831 5.291 4.460 0.001 0.000 0.323 99 C C -0.316 174.357 174.990 -0.529 0.000 1.276 99 C CA -0.461 57.899 59.018 -1.097 0.000 1.543 99 C CB 0.124 27.201 27.740 -1.105 0.000 2.211 99 C HN 0.956 nan 8.230 nan 0.000 0.493 100 M N 5.780 125.102 119.600 -0.463 0.000 2.336 100 M HA 0.787 5.267 4.480 0.001 0.000 0.342 100 M C -0.401 175.814 176.300 -0.142 0.000 1.128 100 M CA 0.108 55.270 55.300 -0.231 0.000 1.016 100 M CB 1.517 34.026 32.600 -0.152 0.000 1.665 100 M HN 0.937 nan 8.290 nan 0.000 0.445 101 A N 3.563 126.348 122.820 -0.058 0.000 2.549 101 A HA 0.675 4.995 4.320 0.001 0.000 0.297 101 A C -1.429 176.161 177.584 0.010 0.000 1.061 101 A CA -0.808 51.211 52.037 -0.031 0.000 0.690 101 A CB 1.463 20.424 19.000 -0.065 0.000 1.287 101 A HN 0.621 nan 8.150 nan 0.000 0.402 102 V N 3.865 123.792 119.914 0.022 0.000 2.229 102 V HA 0.233 4.354 4.120 0.001 0.000 0.245 102 V C -0.034 176.069 176.094 0.016 0.000 1.243 102 V CA 0.063 62.387 62.300 0.041 0.000 1.176 102 V CB -1.572 30.283 31.823 0.053 0.000 1.323 102 V HN 0.710 nan 8.190 nan 0.000 0.499 103 N N 1.888 120.600 118.700 0.020 0.000 2.610 103 N HA 0.300 5.040 4.740 0.001 0.000 0.264 103 N C -1.048 174.477 175.510 0.025 0.000 1.348 103 N CA -0.657 52.404 53.050 0.018 0.000 0.819 103 N CB 2.715 41.208 38.487 0.010 0.000 1.521 103 N HN 0.654 nan 8.380 nan 0.000 0.497 104 D N -1.168 119.248 120.400 0.027 0.000 2.358 104 D HA 0.236 4.876 4.640 0.001 0.000 0.244 104 D C 0.678 176.965 176.300 -0.022 0.000 1.163 104 D CA -0.258 53.738 54.000 -0.007 0.000 0.945 104 D CB 0.673 41.497 40.800 0.039 0.000 1.152 104 D HN 0.168 nan 8.370 nan 0.000 0.451 105 S N -0.476 115.124 115.700 -0.168 0.000 2.399 105 S HA -0.080 4.391 4.470 0.001 0.000 0.231 105 S C 1.416 175.916 174.600 -0.166 0.000 1.022 105 S CA 0.597 58.672 58.200 -0.209 0.000 0.983 105 S CB -0.506 62.459 63.200 -0.392 0.000 0.803 105 S HN 0.449 nan 8.310 nan 0.000 0.480 106 F N 1.036 121.013 119.950 0.045 0.000 2.146 106 F HA -0.034 4.493 4.527 0.001 0.000 0.298 106 F C 2.355 178.222 175.800 0.112 0.000 1.096 106 F CA 0.400 58.437 58.000 0.061 0.000 1.275 106 F CB -1.064 37.956 39.000 0.033 0.000 1.008 106 F HN 0.001 nan 8.300 nan 0.000 0.480 107 V N -0.306 119.781 119.914 0.288 0.000 2.295 107 V HA -0.321 3.800 4.120 0.001 0.000 0.246 107 V C 2.374 178.671 176.094 0.339 0.000 1.049 107 V CA 1.968 64.449 62.300 0.302 0.000 1.024 107 V CB -0.591 31.362 31.823 0.216 0.000 0.648 107 V HN 0.306 nan 8.190 nan 0.000 0.447 108 M N 0.720 120.449 119.600 0.216 0.000 2.117 108 M HA -0.149 4.331 4.480 0.001 0.000 0.262 108 M C 1.734 178.167 176.300 0.221 0.000 1.065 108 M CA 2.088 57.518 55.300 0.216 0.000 1.114 108 M CB -0.764 31.907 32.600 0.118 0.000 1.361 108 M HN 0.395 nan 8.290 nan 0.000 0.408 109 D N -0.410 120.087 120.400 0.162 0.000 2.097 109 D HA -0.108 4.532 4.640 0.001 0.000 0.195 109 D C 1.877 178.281 176.300 0.174 0.000 0.989 109 D CA 1.900 55.978 54.000 0.131 0.000 0.827 109 D CB -0.190 40.671 40.800 0.102 0.000 0.966 109 D HN 0.433 nan 8.370 nan 0.000 0.456 110 A N -0.448 122.527 122.820 0.259 0.000 1.940 110 A HA -0.156 4.164 4.320 0.001 0.000 0.219 110 A C 2.118 179.901 177.584 0.331 0.000 1.176 110 A CA 1.579 53.800 52.037 0.308 0.000 0.631 110 A CB -1.364 17.872 19.000 0.392 0.000 0.814 110 A HN 0.584 nan 8.150 nan 0.000 0.446 111 W N 0.691 122.020 121.300 0.048 0.000 2.379 111 W HA 0.000 4.661 4.660 0.001 0.000 0.307 111 W C 2.272 178.734 176.519 -0.094 0.000 1.200 111 W CA 1.513 58.643 57.345 -0.358 0.000 1.297 111 W CB -0.795 28.308 29.460 -0.595 0.000 1.140 111 W HN 0.245 nan 8.180 nan 0.000 0.507 112 G N 0.564 109.339 108.800 -0.042 0.000 2.446 112 G HA2 -0.309 3.651 3.960 0.001 0.000 0.217 112 G HA3 -0.309 3.651 3.960 0.001 0.000 0.217 112 G C 1.553 176.388 174.900 -0.108 0.000 1.168 112 G CA 1.281 46.283 45.100 -0.164 0.000 0.771 112 G HN 0.319 nan 8.290 nan 0.000 0.551 113 K N 0.660 121.043 120.400 -0.029 0.000 2.148 113 K HA 0.091 4.411 4.320 0.001 0.000 0.204 113 K C 2.812 179.371 176.600 -0.069 0.000 1.050 113 K CA 0.837 57.112 56.287 -0.021 0.000 0.942 113 K CB -0.183 32.335 32.500 0.029 0.000 0.724 113 K HN 0.272 nan 8.250 nan 0.000 0.446 114 A N 1.054 123.811 122.820 -0.106 0.000 2.125 114 A HA -0.142 4.179 4.320 0.001 0.000 0.219 114 A C 1.049 178.286 177.584 -0.579 0.000 1.156 114 A CA 1.151 53.030 52.037 -0.262 0.000 0.671 114 A CB -0.310 18.556 19.000 -0.223 0.000 0.794 114 A HN 0.307 nan 8.150 nan 0.000 0.459 115 H N -1.647 117.301 119.070 -0.203 0.000 2.567 115 H HA 0.287 4.843 4.556 0.001 0.000 0.267 115 H C 1.320 176.554 175.328 -0.157 0.000 1.148 115 H CA 0.186 56.102 56.048 -0.220 0.000 1.031 115 H CB -0.059 29.462 29.762 -0.402 0.000 1.691 115 H HN 0.540 nan 8.280 nan 0.000 0.588 116 G N 1.572 110.337 108.800 -0.059 0.000 2.305 116 G HA2 -0.363 3.598 3.960 0.001 0.000 0.287 116 G HA3 -0.363 3.598 3.960 0.001 0.000 0.287 116 G C 1.368 176.253 174.900 -0.025 0.000 1.036 116 G CA 0.591 45.671 45.100 -0.034 0.000 0.887 116 G HN 0.555 nan 8.290 nan 0.000 0.505 117 A N -0.653 122.140 122.820 -0.046 0.000 2.121 117 A HA 0.218 4.539 4.320 0.001 0.000 0.218 117 A C 1.186 178.762 177.584 -0.014 0.000 1.154 117 A CA 1.208 53.221 52.037 -0.040 0.000 0.679 117 A CB -0.094 18.855 19.000 -0.085 0.000 0.795 117 A HN 0.544 nan 8.150 nan 0.000 0.458 118 D N 1.179 121.571 120.400 -0.012 0.000 2.658 118 D HA 0.148 4.789 4.640 0.001 0.000 0.230 118 D C 0.300 176.605 176.300 0.009 0.000 1.118 118 D CA 1.219 55.217 54.000 -0.003 0.000 0.848 118 D CB 0.141 40.939 40.800 -0.003 0.000 1.160 118 D HN 0.300 nan 8.370 nan 0.000 0.497 119 D N 1.529 121.935 120.400 0.009 0.000 3.006 119 D HA -0.237 4.404 4.640 0.001 0.000 0.208 119 D C 0.897 177.233 176.300 0.060 0.000 1.116 119 D CA 1.203 55.212 54.000 0.016 0.000 0.998 119 D CB -0.463 40.339 40.800 0.003 0.000 1.124 119 D HN 0.536 nan 8.370 nan 0.000 0.413 120 K N -0.735 119.713 120.400 0.081 0.000 2.312 120 K HA 0.243 4.564 4.320 0.001 0.000 0.206 120 K C 0.431 177.118 176.600 0.146 0.000 1.121 120 K CA 0.457 56.836 56.287 0.153 0.000 0.923 120 K CB 1.374 33.932 32.500 0.098 0.000 1.162 120 K HN -0.088 nan 8.250 nan 0.000 0.478 121 V N 3.025 122.983 119.914 0.072 0.000 2.483 121 V HA 0.201 4.321 4.120 0.001 0.000 0.297 121 V C -0.869 175.217 176.094 -0.014 0.000 1.027 121 V CA -0.909 61.419 62.300 0.047 0.000 0.855 121 V CB 1.503 33.361 31.823 0.059 0.000 0.995 121 V HN 0.192 nan 8.190 nan 0.000 0.424 122 Q N 4.810 124.593 119.800 -0.029 0.000 2.297 122 Q HA 0.375 4.715 4.340 0.001 0.000 0.267 122 Q C -0.637 175.293 176.000 -0.116 0.000 1.006 122 Q CA -0.007 55.754 55.803 -0.070 0.000 0.896 122 Q CB 0.938 29.624 28.738 -0.087 0.000 1.186 122 Q HN 0.516 nan 8.270 nan 0.000 0.392 123 M N 4.218 123.761 119.600 -0.095 0.000 2.088 123 M HA 0.387 4.868 4.480 0.001 0.000 0.346 123 M C -0.730 175.521 176.300 -0.082 0.000 1.111 123 M CA -0.197 55.047 55.300 -0.093 0.000 1.017 123 M CB 0.296 32.874 32.600 -0.037 0.000 1.568 123 M HN 0.470 nan 8.290 nan 0.000 0.445 124 L N 2.674 123.829 121.223 -0.114 0.000 2.341 124 L HA 0.788 5.128 4.340 0.001 0.000 0.278 124 L C 0.059 176.891 176.870 -0.063 0.000 1.005 124 L CA -0.824 53.948 54.840 -0.114 0.000 0.818 124 L CB 1.934 43.876 42.059 -0.196 0.000 1.259 124 L HN 0.768 nan 8.230 nan 0.000 0.418 125 A N 1.330 124.151 122.820 0.001 0.000 2.292 125 A HA 0.506 4.826 4.320 0.001 0.000 0.319 125 A C -0.734 176.925 177.584 0.125 0.000 1.206 125 A CA -0.336 51.737 52.037 0.060 0.000 0.835 125 A CB 0.810 19.855 19.000 0.074 0.000 1.164 125 A HN 0.686 nan 8.150 nan 0.000 0.505 126 D N 3.257 123.722 120.400 0.108 0.000 2.517 126 D HA 0.387 5.027 4.640 0.001 0.000 0.301 126 D C -1.963 174.422 176.300 0.142 0.000 1.202 126 D CA -1.769 52.324 54.000 0.154 0.000 0.910 126 D CB 1.012 41.905 40.800 0.155 0.000 1.021 126 D HN 0.157 nan 8.370 nan 0.000 0.499 127 P HA 0.034 nan 4.420 nan 0.000 0.216 127 P C 1.286 178.621 177.300 0.058 0.000 1.153 127 P CA 0.800 63.935 63.100 0.059 0.000 0.848 127 P CB 0.338 32.023 31.700 -0.024 0.000 0.787 128 G N -1.822 107.028 108.800 0.082 0.000 3.141 128 G HA2 0.295 4.255 3.960 0.001 0.000 0.218 128 G HA3 0.295 4.255 3.960 0.001 0.000 0.218 128 G C 1.049 175.997 174.900 0.080 0.000 1.170 128 G CA 0.313 45.455 45.100 0.070 0.000 0.769 128 G HN 0.408 nan 8.290 nan 0.000 0.546 129 G N -0.693 108.168 108.800 0.101 0.000 2.148 129 G HA2 -0.097 3.863 3.960 0.001 0.000 0.254 129 G HA3 -0.097 3.863 3.960 0.001 0.000 0.254 129 G C 1.351 176.321 174.900 0.116 0.000 0.981 129 G CA 1.025 46.189 45.100 0.106 0.000 0.670 129 G HN 1.112 nan 8.290 nan 0.000 0.528 130 A N -0.282 122.618 122.820 0.134 0.000 1.902 130 A HA 0.235 4.556 4.320 0.001 0.000 0.217 130 A C 1.973 179.638 177.584 0.134 0.000 1.181 130 A CA 2.141 54.249 52.037 0.117 0.000 0.623 130 A CB -0.431 18.642 19.000 0.121 0.000 0.818 130 A HN 1.240 nan 8.150 nan 0.000 0.443 131 F N 1.354 121.331 119.950 0.045 0.000 2.102 131 F HA -0.134 4.394 4.527 0.001 0.000 0.298 131 F C 2.448 178.281 175.800 0.055 0.000 1.105 131 F CA 2.255 60.280 58.000 0.042 0.000 1.239 131 F CB -0.678 38.348 39.000 0.044 0.000 0.991 131 F HN 0.201 nan 8.300 nan 0.000 0.474 132 T N 0.638 115.282 114.554 0.150 0.000 2.720 132 T HA -0.254 4.097 4.350 0.001 0.000 0.268 132 T C 2.029 176.696 174.700 -0.055 0.000 1.037 132 T CA 1.774 63.908 62.100 0.057 0.000 1.144 132 T CB -0.350 68.612 68.868 0.156 0.000 0.864 132 T HN 0.257 nan 8.240 nan 0.000 0.444 133 K N 0.965 121.349 120.400 -0.027 0.000 2.026 133 K HA -0.023 4.297 4.320 0.001 0.000 0.208 133 K C 2.518 179.056 176.600 -0.103 0.000 1.048 133 K CA 1.235 57.495 56.287 -0.044 0.000 0.929 133 K CB -0.315 32.180 32.500 -0.009 0.000 0.713 133 K HN 0.288 nan 8.250 nan 0.000 0.439 134 A N 0.743 123.476 122.820 -0.145 0.000 2.019 134 A HA -0.096 4.225 4.320 0.001 0.000 0.219 134 A C 1.913 179.332 177.584 -0.274 0.000 1.164 134 A CA 1.659 53.586 52.037 -0.184 0.000 0.644 134 A CB -0.404 18.499 19.000 -0.162 0.000 0.805 134 A HN 0.304 nan 8.150 nan 0.000 0.449 135 V N -3.612 116.055 119.914 -0.412 0.000 3.596 135 V HA 0.236 4.356 4.120 0.001 0.000 0.289 135 V C 0.439 176.375 176.094 -0.263 0.000 1.336 135 V CA 0.703 62.764 62.300 -0.397 0.000 1.137 135 V CB -0.642 30.822 31.823 -0.598 0.000 0.966 135 V HN 0.490 nan 8.190 nan 0.000 0.428 136 D N 0.555 120.845 120.400 -0.184 0.000 2.699 136 D HA -0.200 4.440 4.640 0.001 0.000 0.239 136 D C 0.429 176.668 176.300 -0.101 0.000 1.136 136 D CA 0.936 54.867 54.000 -0.116 0.000 0.668 136 D CB -0.901 39.838 40.800 -0.102 0.000 1.060 136 D HN 0.442 nan 8.370 nan 0.000 0.429 137 M N 0.395 119.946 119.600 -0.081 0.000 2.685 137 M HA 0.172 4.653 4.480 0.001 0.000 0.355 137 M C 0.092 176.434 176.300 0.069 0.000 1.197 137 M CA -0.112 55.184 55.300 -0.007 0.000 0.947 137 M CB 0.161 32.772 32.600 0.020 0.000 1.346 137 M HN 0.082 nan 8.290 nan 0.000 0.516 138 E N 1.364 121.584 120.200 0.035 0.000 2.384 138 E HA 0.247 4.598 4.350 0.001 0.000 0.266 138 E C -0.849 175.778 176.600 0.046 0.000 1.012 138 E CA -0.009 56.418 56.400 0.045 0.000 0.901 138 E CB 1.209 30.924 29.700 0.025 0.000 0.967 138 E HN 0.041 nan 8.360 nan 0.000 0.435 139 L N 3.353 124.607 121.223 0.051 0.000 2.376 139 L HA 0.219 4.559 4.340 0.001 0.000 0.275 139 L C -1.018 175.872 176.870 0.033 0.000 0.987 139 L CA -0.571 54.294 54.840 0.043 0.000 0.828 139 L CB 1.699 43.789 42.059 0.053 0.000 1.249 139 L HN 0.333 nan 8.230 nan 0.000 0.409 140 D N 5.104 125.519 120.400 0.025 0.000 2.470 140 D HA 0.138 4.779 4.640 0.001 0.000 0.226 140 D C 0.348 176.659 176.300 0.018 0.000 1.196 140 D CA 0.241 54.253 54.000 0.020 0.000 0.979 140 D CB 0.210 41.020 40.800 0.015 0.000 1.059 140 D HN 0.599 nan 8.370 nan 0.000 0.515 141 L N 2.345 123.579 121.223 0.018 0.000 2.783 141 L HA 0.103 4.443 4.340 0.001 0.000 0.236 141 L C 1.969 178.846 176.870 0.011 0.000 1.225 141 L CA -0.234 54.615 54.840 0.015 0.000 1.026 141 L CB 0.003 42.071 42.059 0.015 0.000 1.314 141 L HN 0.160 nan 8.230 nan 0.000 0.489 142 S N 0.904 116.611 115.700 0.011 0.000 2.383 142 S HA -0.214 4.257 4.470 0.001 0.000 0.229 142 S C 2.291 176.895 174.600 0.007 0.000 1.030 142 S CA 1.514 59.719 58.200 0.009 0.000 1.002 142 S CB 0.005 63.210 63.200 0.009 0.000 0.829 142 S HN 0.621 nan 8.310 nan 0.000 0.467 143 A N 0.399 123.223 122.820 0.007 0.000 1.972 143 A HA -0.020 4.301 4.320 0.001 0.000 0.219 143 A C 2.178 179.765 177.584 0.005 0.000 1.169 143 A CA 1.514 53.554 52.037 0.006 0.000 0.635 143 A CB -0.364 18.640 19.000 0.006 0.000 0.810 143 A HN 0.385 nan 8.150 nan 0.000 0.446 144 V N -1.311 118.607 119.914 0.005 0.000 2.743 144 V HA 0.081 4.201 4.120 0.001 0.000 0.237 144 V C 2.052 178.147 176.094 0.002 0.000 1.113 144 V CA 1.056 63.358 62.300 0.004 0.000 1.141 144 V CB -0.259 31.568 31.823 0.006 0.000 0.873 144 V HN 0.476 nan 8.190 nan 0.000 0.486 145 L N 0.083 121.307 121.223 0.002 0.000 2.585 145 L HA 0.434 4.774 4.340 0.001 0.000 0.226 145 L C 1.706 178.575 176.870 -0.001 0.000 1.113 145 L CA 0.982 55.821 54.840 -0.002 0.000 0.876 145 L CB 0.276 42.333 42.059 -0.004 0.000 1.072 145 L HN 0.574 nan 8.230 nan 0.000 0.468 146 G N 0.426 109.227 108.800 0.002 0.000 2.259 146 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 146 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 146 G C 0.020 174.923 174.900 0.006 0.000 1.001 146 G CA 0.156 45.258 45.100 0.002 0.000 0.627 146 G HN 0.449 nan 8.290 nan 0.000 0.501 147 N N -0.688 118.017 118.700 0.008 0.000 2.853 147 N HA 0.576 5.316 4.740 0.001 0.000 0.258 147 N C -0.484 175.035 175.510 0.016 0.000 1.444 147 N CA -0.324 52.733 53.050 0.012 0.000 0.837 147 N CB 1.126 39.622 38.487 0.014 0.000 1.489 147 N HN 0.382 nan 8.380 nan 0.000 0.529 148 V N 1.116 121.042 119.914 0.020 0.000 2.585 148 V HA 0.218 4.339 4.120 0.001 0.000 0.296 148 V C 0.643 176.756 176.094 0.032 0.000 1.035 148 V CA 0.042 62.358 62.300 0.025 0.000 1.084 148 V CB -0.247 31.591 31.823 0.026 0.000 0.953 148 V HN 0.536 nan 8.190 nan 0.000 0.483 149 R N 2.270 122.792 120.500 0.035 0.000 3.029 149 R HA 0.565 4.905 4.340 0.001 0.000 0.239 149 R C -0.269 176.070 176.300 0.064 0.000 1.351 149 R CA -0.831 55.294 56.100 0.041 0.000 1.052 149 R CB 1.295 31.610 30.300 0.025 0.000 1.354 149 R HN 0.601 nan 8.270 nan 0.000 0.499 150 S N 0.417 116.163 115.700 0.077 0.000 2.525 150 S HA 0.245 4.715 4.470 0.001 0.000 0.278 150 S C -0.339 174.333 174.600 0.120 0.000 1.234 150 S CA -0.497 57.777 58.200 0.125 0.000 1.058 150 S CB 0.471 63.755 63.200 0.140 0.000 0.983 150 S HN 0.243 nan 8.310 nan 0.000 0.495 151 K N 2.242 122.742 120.400 0.167 0.000 2.494 151 K HA 0.022 4.342 4.320 0.001 0.000 0.273 151 K C 0.425 177.139 176.600 0.191 0.000 0.970 151 K CA 0.150 56.543 56.287 0.177 0.000 0.963 151 K CB 0.302 32.923 32.500 0.202 0.000 0.913 151 K HN 0.514 nan 8.250 nan 0.000 0.502 152 R N 2.510 123.095 120.500 0.142 0.000 2.347 152 R HA 0.107 4.448 4.340 0.001 0.000 0.304 152 R C -1.109 175.321 176.300 0.216 0.000 1.072 152 R CA 0.031 56.207 56.100 0.127 0.000 0.980 152 R CB 0.240 30.591 30.300 0.085 0.000 0.986 152 R HN 0.587 nan 8.270 nan 0.000 0.448 153 Y N -0.640 119.793 120.300 0.222 0.000 2.656 153 Y HA 0.504 5.054 4.550 0.001 0.000 0.334 153 Y C -1.481 174.575 175.900 0.259 0.000 1.179 153 Y CA -1.287 56.923 58.100 0.184 0.000 1.050 153 Y CB 1.090 39.623 38.460 0.121 0.000 1.308 153 Y HN 0.500 nan 8.280 nan 0.000 0.456 154 S N 2.002 117.970 115.700 0.445 0.000 2.548 154 S HA 0.889 5.360 4.470 0.001 0.000 0.286 154 S C -1.613 173.180 174.600 0.321 0.000 1.098 154 S CA -0.817 57.608 58.200 0.375 0.000 0.930 154 S CB 1.655 65.049 63.200 0.324 0.000 1.070 154 S HN 0.841 nan 8.310 nan 0.000 0.480 155 L N 1.874 123.247 121.223 0.250 0.000 2.370 155 L HA 0.698 5.039 4.340 0.001 0.000 0.266 155 L C -0.924 175.964 176.870 0.030 0.000 1.002 155 L CA -1.284 53.625 54.840 0.116 0.000 0.818 155 L CB 2.117 44.232 42.059 0.092 0.000 1.325 155 L HN 0.495 nan 8.230 nan 0.000 0.418 156 V N 3.130 123.041 119.914 -0.006 0.000 2.472 156 V HA 0.490 4.611 4.120 0.001 0.000 0.290 156 V C -0.119 175.909 176.094 -0.111 0.000 1.037 156 V CA -0.282 61.987 62.300 -0.052 0.000 0.908 156 V CB 1.820 33.634 31.823 -0.015 0.000 0.985 156 V HN 0.465 nan 8.190 nan 0.000 0.454 157 I N 3.863 124.312 120.570 -0.202 0.000 2.545 157 I HA 0.513 4.683 4.170 0.001 0.000 0.292 157 I C -0.276 175.762 176.117 -0.132 0.000 1.040 157 I CA -0.288 60.867 61.300 -0.241 0.000 1.068 157 I CB 2.132 39.778 38.000 -0.590 0.000 1.251 157 I HN 0.564 nan 8.210 nan 0.000 0.424 158 E N 4.218 124.386 120.200 -0.053 0.000 2.255 158 E HA 0.191 4.541 4.350 0.001 0.000 0.256 158 E C -1.156 175.463 176.600 0.030 0.000 0.887 158 E CA -0.500 55.901 56.400 0.002 0.000 0.782 158 E CB 1.489 31.191 29.700 0.004 0.000 1.214 158 E HN 0.645 nan 8.360 nan 0.000 0.417 159 D N 2.652 123.093 120.400 0.068 0.000 2.708 159 D HA -0.220 4.421 4.640 0.001 0.000 0.236 159 D C 0.770 177.119 176.300 0.081 0.000 1.146 159 D CA 1.907 55.952 54.000 0.076 0.000 0.662 159 D CB -1.102 39.727 40.800 0.049 0.000 1.059 159 D HN 0.953 nan 8.370 nan 0.000 0.428 160 G N -2.130 106.740 108.800 0.117 0.000 2.179 160 G HA2 -0.256 3.705 3.960 0.001 0.000 0.260 160 G HA3 -0.256 3.705 3.960 0.001 0.000 0.260 160 G C 0.355 175.296 174.900 0.067 0.000 0.977 160 G CA 0.293 45.469 45.100 0.128 0.000 0.641 160 G HN 0.973 nan 8.290 nan 0.000 0.533 161 V N 1.394 121.325 119.914 0.030 0.000 2.435 161 V HA 0.537 4.658 4.120 0.001 0.000 0.290 161 V C 0.964 177.045 176.094 -0.022 0.000 1.030 161 V CA -0.854 61.451 62.300 0.007 0.000 0.881 161 V CB 1.866 33.693 31.823 0.007 0.000 0.983 161 V HN 0.257 nan 8.190 nan 0.000 0.445 162 V N 5.017 124.915 119.914 -0.026 0.000 2.485 162 V HA 0.113 4.233 4.120 0.001 0.000 0.287 162 V C 1.400 177.475 176.094 -0.032 0.000 1.022 162 V CA 1.013 63.288 62.300 -0.041 0.000 1.067 162 V CB 0.880 32.678 31.823 -0.042 0.000 0.967 162 V HN 1.140 nan 8.190 nan 0.000 0.479 163 T N 0.988 115.522 114.554 -0.033 0.000 2.971 163 T HA 0.283 4.634 4.350 0.001 0.000 0.252 163 T C 0.468 175.160 174.700 -0.013 0.000 1.022 163 T CA -0.146 61.942 62.100 -0.020 0.000 0.980 163 T CB 0.485 69.343 68.868 -0.017 0.000 1.044 163 T HN 0.414 nan 8.240 nan 0.000 0.501 164 K N 1.112 121.505 120.400 -0.012 0.000 2.501 164 K HA 0.668 4.989 4.320 0.001 0.000 0.252 164 K C -1.823 174.782 176.600 0.009 0.000 0.934 164 K CA -0.534 55.754 56.287 0.003 0.000 0.797 164 K CB 3.129 35.638 32.500 0.015 0.000 1.270 164 K HN 0.029 nan 8.250 nan 0.000 0.431 165 V N 2.513 122.433 119.914 0.011 0.000 2.483 165 V HA 0.377 4.498 4.120 0.001 0.000 0.297 165 V C -0.870 175.249 176.094 0.042 0.000 1.027 165 V CA -0.959 61.349 62.300 0.014 0.000 0.855 165 V CB 1.652 33.457 31.823 -0.029 0.000 0.995 165 V HN 0.692 nan 8.190 nan 0.000 0.424 166 N N 3.109 121.866 118.700 0.093 0.000 2.623 166 N HA 0.468 5.208 4.740 0.001 0.000 0.256 166 N C -1.033 174.568 175.510 0.151 0.000 1.045 166 N CA -0.237 52.875 53.050 0.104 0.000 0.863 166 N CB 2.276 40.833 38.487 0.117 0.000 1.182 166 N HN 0.466 nan 8.380 nan 0.000 0.523 167 V N 1.673 121.652 119.914 0.109 0.000 2.394 167 V HA 0.226 4.346 4.120 0.001 0.000 0.282 167 V C -0.110 176.040 176.094 0.094 0.000 1.031 167 V CA -0.588 61.793 62.300 0.135 0.000 0.881 167 V CB 1.002 32.873 31.823 0.079 0.000 0.982 167 V HN 0.512 nan 8.190 nan 0.000 0.451 168 E N 7.590 127.851 120.200 0.102 0.000 2.558 168 E HA 0.024 4.375 4.350 0.001 0.000 0.255 168 E C -1.707 174.920 176.600 0.045 0.000 0.968 168 E CA -1.226 55.207 56.400 0.055 0.000 0.939 168 E CB 0.901 30.626 29.700 0.042 0.000 0.921 168 E HN 0.553 nan 8.360 nan 0.000 0.477 169 P HA -0.170 nan 4.420 nan 0.000 0.217 169 P C 0.648 177.961 177.300 0.021 0.000 1.148 169 P CA 1.389 64.502 63.100 0.021 0.000 0.828 169 P CB 0.258 31.966 31.700 0.013 0.000 0.783 170 D N -2.922 117.491 120.400 0.022 0.000 2.395 170 D HA 0.135 4.776 4.640 0.001 0.000 0.213 170 D C 1.389 177.707 176.300 0.029 0.000 1.110 170 D CA 0.349 54.361 54.000 0.021 0.000 0.835 170 D CB -0.582 40.227 40.800 0.014 0.000 0.965 170 D HN 0.194 nan 8.370 nan 0.000 0.505 171 G N 1.692 110.517 108.800 0.042 0.000 2.245 171 G HA2 -0.386 3.575 3.960 0.001 0.000 0.264 171 G HA3 -0.386 3.575 3.960 0.001 0.000 0.264 171 G C 0.969 175.902 174.900 0.056 0.000 0.985 171 G CA 0.822 45.958 45.100 0.060 0.000 0.625 171 G HN 0.576 nan 8.290 nan 0.000 0.536 172 K N -0.415 120.006 120.400 0.034 0.000 2.590 172 K HA 0.419 4.739 4.320 0.001 0.000 0.218 172 K C 1.394 177.996 176.600 0.003 0.000 1.536 172 K CA 0.176 56.478 56.287 0.025 0.000 1.013 172 K CB 0.554 33.070 32.500 0.026 0.000 1.265 172 K HN 0.566 nan 8.250 nan 0.000 0.603 173 G N 1.791 110.588 108.800 -0.005 0.000 2.570 173 G HA2 0.387 4.348 3.960 0.001 0.000 0.276 173 G HA3 0.387 4.348 3.960 0.001 0.000 0.276 173 G C -0.434 174.430 174.900 -0.061 0.000 1.346 173 G CA -0.595 44.492 45.100 -0.022 0.000 1.034 173 G HN 0.105 nan 8.290 nan 0.000 0.512 174 L N 1.218 122.401 121.223 -0.067 0.000 2.457 174 L HA 0.355 4.696 4.340 0.001 0.000 0.252 174 L C 0.851 177.669 176.870 -0.087 0.000 1.132 174 L CA -0.311 54.461 54.840 -0.113 0.000 0.938 174 L CB 1.046 43.053 42.059 -0.087 0.000 1.246 174 L HN 0.893 nan 8.230 nan 0.000 0.476 175 T N -4.184 110.320 114.554 -0.083 0.000 2.709 175 T HA -0.035 4.316 4.350 0.001 0.000 0.147 175 T C 1.548 176.224 174.700 -0.039 0.000 0.821 175 T CA 0.612 62.683 62.100 -0.049 0.000 0.830 175 T CB -0.168 68.683 68.868 -0.027 0.000 2.347 175 T HN 0.395 nan 8.240 nan 0.000 0.351 176 C N 3.080 122.372 119.300 -0.012 0.000 2.449 176 C HA 0.294 4.754 4.460 0.001 0.000 0.283 176 C C 2.721 177.738 174.990 0.045 0.000 1.453 176 C CA 0.612 59.638 59.018 0.014 0.000 1.779 176 C CB -1.973 25.783 27.740 0.026 0.000 1.779 176 C HN 0.771 nan 8.230 nan 0.000 0.546 177 S N 0.039 115.763 115.700 0.041 0.000 2.575 177 S HA 0.331 4.802 4.470 0.001 0.000 0.215 177 S C 0.402 175.128 174.600 0.210 0.000 0.966 177 S CA -0.225 58.056 58.200 0.135 0.000 0.911 177 S CB -0.490 62.779 63.200 0.115 0.000 0.780 177 S HN 0.693 nan 8.310 nan 0.000 0.514 178 L N 0.969 122.211 121.223 0.033 0.000 2.439 178 L HA 0.471 4.811 4.340 0.001 0.000 0.261 178 L C 1.887 178.625 176.870 -0.219 0.000 1.153 178 L CA -0.262 54.556 54.840 -0.037 0.000 0.808 178 L CB 0.337 42.328 42.059 -0.113 0.000 1.126 178 L HN 0.229 nan 8.230 nan 0.000 0.460 179 A N 2.937 125.323 122.820 -0.722 0.000 1.927 179 A HA -0.118 4.202 4.320 0.001 0.000 0.220 179 A C -0.456 176.907 177.584 -0.368 0.000 1.185 179 A CA 1.782 53.273 52.037 -0.910 0.000 0.639 179 A CB -1.685 16.639 19.000 -1.128 0.000 0.820 179 A HN 0.715 nan 8.150 nan 0.000 0.451 180 P HA -0.116 nan 4.420 nan 0.000 0.220 180 P C 1.171 178.413 177.300 -0.097 0.000 1.148 180 P CA 1.425 64.436 63.100 -0.150 0.000 0.803 180 P CB -0.142 31.488 31.700 -0.117 0.000 0.782 181 N N -0.555 118.098 118.700 -0.079 0.000 2.188 181 N HA -0.103 4.637 4.740 0.001 0.000 0.184 181 N C 1.623 177.125 175.510 -0.012 0.000 1.018 181 N CA 0.901 53.932 53.050 -0.033 0.000 0.858 181 N CB -0.714 37.767 38.487 -0.010 0.000 0.989 181 N HN -0.124 nan 8.380 nan 0.000 0.426 182 I N 0.794 121.361 120.570 -0.005 0.000 2.226 182 I HA -0.180 3.991 4.170 0.001 0.000 0.245 182 I C 2.037 178.155 176.117 0.001 0.000 1.100 182 I CA 0.792 62.112 61.300 0.034 0.000 1.374 182 I CB -0.975 37.097 38.000 0.120 0.000 1.057 182 I HN 0.249 nan 8.210 nan 0.000 0.413 183 L N 0.480 121.679 121.223 -0.039 0.000 2.042 183 L HA -0.256 4.084 4.340 0.001 0.000 0.210 183 L C 2.734 179.590 176.870 -0.024 0.000 1.076 183 L CA 1.907 56.724 54.840 -0.039 0.000 0.749 183 L CB -0.562 41.458 42.059 -0.066 0.000 0.893 183 L HN 0.335 nan 8.230 nan 0.000 0.432 184 S N -1.080 114.605 115.700 -0.025 0.000 2.402 184 S HA -0.215 4.256 4.470 0.001 0.000 0.229 184 S C 1.824 176.420 174.600 -0.006 0.000 1.021 184 S CA 0.848 59.039 58.200 -0.016 0.000 0.974 184 S CB -0.281 62.908 63.200 -0.018 0.000 0.800 184 S HN 0.487 nan 8.310 nan 0.000 0.484 185 Q N 0.491 120.291 119.800 -0.001 0.000 2.230 185 Q HA 0.208 4.549 4.340 0.001 0.000 0.202 185 Q C 2.069 178.073 176.000 0.007 0.000 0.963 185 Q CA 1.028 56.835 55.803 0.006 0.000 0.866 185 Q CB -0.310 28.437 28.738 0.015 0.000 0.931 185 Q HN 0.551 nan 8.270 nan 0.000 0.452 186 L N -0.597 120.630 121.223 0.008 0.000 2.313 186 L HA 0.080 4.421 4.340 0.001 0.000 0.214 186 L C 1.080 177.954 176.870 0.008 0.000 1.119 186 L CA 0.376 55.222 54.840 0.010 0.000 0.809 186 L CB 0.124 42.191 42.059 0.014 0.000 0.933 186 L HN 0.112 nan 8.230 nan 0.000 0.449 187 G N 0.000 108.802 108.800 0.003 0.000 5.446 187 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 187 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 187 G CA 0.000 45.101 45.100 0.002 0.000 0.502 187 G HN 0.000 nan 8.290 nan 0.000 0.925