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 2g8n_1_A DATA FIRST_RESID 23 DATA SEQUENCE VASAYQRFEP RAYLRNNYAP PRGDLCNPNG VGPWKLRCLA QTFATGEVSG DATA SEQUENCE RTLIDIGSGP TVYQLLSACS HFEDITMTDF LEVNRQELGR WLQEEPGAFN DATA SEQUENCE WSMYSQHACL IEGKGECWQD KERQLRARVK RVLPIDVHQP QPLGAGSPAP DATA SEQUENCE LPADALVSAF CLEAVSPDLA SFQRALDHIT TLLRPGGHLL LIGALEESWY DATA SEQUENCE LAGEARLTVV PVSEEEVREA LVRSGYKVRD LRTYIMPAHL QTGVDDVKGV DATA SEQUENCE FFAWAQKV 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.257 176.094 0.272 0.000 1.182 23 V CA 0.000 62.413 62.300 0.188 0.000 1.235 23 V CB 0.000 32.005 31.823 0.303 0.000 1.184 24 A N 1.229 124.170 122.820 0.201 0.000 1.971 24 A HA -0.265 4.055 4.320 0.001 0.000 0.222 24 A C 2.439 180.200 177.584 0.296 0.000 1.182 24 A CA 3.524 55.700 52.037 0.232 0.000 0.649 24 A CB -0.987 18.121 19.000 0.179 0.000 0.818 24 A HN 1.114 nan 8.150 nan 0.000 0.458 25 S N -0.832 114.982 115.700 0.189 0.000 2.345 25 S HA 0.004 4.475 4.470 0.001 0.000 0.220 25 S C 2.229 176.901 174.600 0.120 0.000 1.031 25 S CA 1.556 59.840 58.200 0.140 0.000 0.996 25 S CB -0.529 62.724 63.200 0.088 0.000 0.882 25 S HN 0.922 nan 8.310 nan 0.000 0.445 26 A N -0.163 122.700 122.820 0.072 0.000 1.933 26 A HA -0.046 4.275 4.320 0.001 0.000 0.218 26 A C 1.859 179.427 177.584 -0.026 0.000 1.175 26 A CA 1.493 53.516 52.037 -0.025 0.000 0.628 26 A CB -1.117 17.808 19.000 -0.125 0.000 0.814 26 A HN 0.724 nan 8.150 nan 0.000 0.444 27 Y N 0.076 120.457 120.300 0.134 0.000 2.639 27 Y HA -0.132 4.418 4.550 0.001 0.000 0.297 27 Y C 2.396 178.415 175.900 0.199 0.000 1.151 27 Y CA 1.016 59.222 58.100 0.178 0.000 1.335 27 Y CB 0.144 38.690 38.460 0.143 0.000 0.994 27 Y HN 0.328 nan 8.280 nan 0.000 0.548 28 Q N -0.169 119.790 119.800 0.264 0.000 2.369 28 Q HA -0.053 4.287 4.340 0.001 0.000 0.206 28 Q C 1.593 177.693 176.000 0.167 0.000 0.963 28 Q CA 1.029 56.952 55.803 0.200 0.000 0.894 28 Q CB -0.041 28.785 28.738 0.148 0.000 0.965 28 Q HN 0.512 nan 8.270 nan 0.000 0.475 29 R N -0.981 119.610 120.500 0.152 0.000 2.334 29 R HA 0.137 4.478 4.340 0.001 0.000 0.216 29 R C 0.073 176.466 176.300 0.154 0.000 0.905 29 R CA -0.433 55.734 56.100 0.112 0.000 1.064 29 R CB 0.178 30.507 30.300 0.048 0.000 1.046 29 R HN 0.021 nan 8.270 nan 0.000 0.508 30 F N 3.088 123.077 119.950 0.064 0.000 2.569 30 F HA -0.095 4.433 4.527 0.001 0.000 0.395 30 F C 0.018 175.878 175.800 0.100 0.000 1.028 30 F CA 0.538 58.593 58.000 0.091 0.000 1.158 30 F CB 0.308 39.427 39.000 0.198 0.000 1.023 30 F HN -0.037 nan 8.300 nan 0.000 0.547 31 E N 8.572 128.676 120.200 -0.160 0.000 2.055 31 E HA 0.137 4.487 4.350 0.001 0.000 0.274 31 E C -1.827 174.701 176.600 -0.119 0.000 0.949 31 E CA -1.702 54.666 56.400 -0.053 0.000 0.775 31 E CB 1.136 30.810 29.700 -0.043 0.000 1.097 31 E HN 0.464 nan 8.360 nan 0.000 0.404 32 P HA -0.241 nan 4.420 nan 0.000 0.216 32 P C 1.149 178.531 177.300 0.136 0.000 1.157 32 P CA 1.115 64.347 63.100 0.220 0.000 0.880 32 P CB 0.295 32.150 31.700 0.259 0.000 0.791 33 R N -0.464 120.093 120.500 0.094 0.000 2.091 33 R HA -0.059 4.281 4.340 0.001 0.000 0.238 33 R C 2.246 178.570 176.300 0.040 0.000 1.136 33 R CA 1.867 58.013 56.100 0.076 0.000 0.959 33 R CB -1.974 28.373 30.300 0.078 0.000 0.856 33 R HN 0.199 nan 8.270 nan 0.000 0.437 34 A N 0.129 122.955 122.820 0.009 0.000 1.930 34 A HA -0.182 4.138 4.320 0.001 0.000 0.217 34 A C 2.116 179.684 177.584 -0.026 0.000 1.175 34 A CA 1.120 53.146 52.037 -0.019 0.000 0.627 34 A CB -0.696 18.276 19.000 -0.047 0.000 0.815 34 A HN 0.388 nan 8.150 nan 0.000 0.443 35 Y N 0.558 120.759 120.300 -0.164 0.000 2.145 35 Y HA -0.164 4.387 4.550 0.001 0.000 0.286 35 Y C 1.939 177.837 175.900 -0.003 0.000 1.145 35 Y CA 1.837 59.870 58.100 -0.112 0.000 1.148 35 Y CB -0.316 38.048 38.460 -0.161 0.000 0.981 35 Y HN 0.219 nan 8.280 nan 0.000 0.507 36 L N -0.075 121.137 121.223 -0.019 0.000 1.994 36 L HA -0.247 4.093 4.340 0.001 0.000 0.208 36 L C 2.772 179.556 176.870 -0.142 0.000 1.071 36 L CA 1.963 56.684 54.840 -0.199 0.000 0.745 36 L CB -0.623 41.144 42.059 -0.485 0.000 0.892 36 L HN 0.146 nan 8.230 nan 0.000 0.431 37 R N 0.279 120.744 120.500 -0.058 0.000 2.083 37 R HA -0.179 4.162 4.340 0.001 0.000 0.237 37 R C 2.108 178.357 176.300 -0.085 0.000 1.137 37 R CA 1.877 57.968 56.100 -0.014 0.000 0.951 37 R CB -0.142 30.163 30.300 0.009 0.000 0.851 37 R HN 0.374 nan 8.270 nan 0.000 0.434 38 N N 0.448 119.064 118.700 -0.140 0.000 2.223 38 N HA -0.120 4.620 4.740 0.001 0.000 0.185 38 N C 0.719 176.051 175.510 -0.297 0.000 1.016 38 N CA 1.303 54.245 53.050 -0.180 0.000 0.863 38 N CB -0.142 38.249 38.487 -0.160 0.000 0.983 38 N HN 0.411 nan 8.380 nan 0.000 0.429 39 N N -1.311 117.117 118.700 -0.454 0.000 2.257 39 N HA 0.071 4.812 4.740 0.001 0.000 0.200 39 N C 0.151 175.131 175.510 -0.883 0.000 1.163 39 N CA 0.169 52.775 53.050 -0.740 0.000 0.891 39 N CB 0.419 38.240 38.487 -1.111 0.000 1.067 39 N HN 0.281 nan 8.380 nan 0.000 0.497 40 Y N 0.638 120.808 120.300 -0.218 0.000 2.557 40 Y HA 0.522 5.073 4.550 0.001 0.000 0.247 40 Y C 0.676 176.634 175.900 0.096 0.000 1.164 40 Y CA -0.533 57.529 58.100 -0.063 0.000 1.218 40 Y CB 0.810 39.117 38.460 -0.255 0.000 1.210 40 Y HN -0.082 nan 8.280 nan 0.000 0.529 41 A N 0.301 123.177 122.820 0.094 0.000 2.330 41 A HA 0.706 5.027 4.320 0.001 0.000 0.329 41 A C -2.712 174.876 177.584 0.006 0.000 1.135 41 A CA -2.102 49.988 52.037 0.088 0.000 0.817 41 A CB 0.577 19.620 19.000 0.072 0.000 1.269 41 A HN -0.116 nan 8.150 nan 0.000 0.469 42 P HA 0.042 nan 4.420 nan 0.000 0.266 42 P C -1.710 175.572 177.300 -0.031 0.000 1.186 42 P CA -0.466 62.619 63.100 -0.025 0.000 0.767 42 P CB 0.298 31.984 31.700 -0.024 0.000 0.820 43 P HA 0.030 nan 4.420 nan 0.000 0.224 43 P C 1.110 178.386 177.300 -0.041 0.000 1.157 43 P CA 1.149 64.240 63.100 -0.016 0.000 0.799 43 P CB 0.333 32.047 31.700 0.023 0.000 0.809 44 R N 0.001 120.447 120.500 -0.090 0.000 2.152 44 R HA -0.014 4.327 4.340 0.001 0.000 0.232 44 R C 2.401 178.627 176.300 -0.123 0.000 1.117 44 R CA 1.491 57.506 56.100 -0.141 0.000 0.981 44 R CB -0.913 29.244 30.300 -0.240 0.000 0.870 44 R HN 0.240 nan 8.270 nan 0.000 0.451 45 G N 0.444 109.203 108.800 -0.068 0.000 2.985 45 G HA2 -0.073 3.888 3.960 0.001 0.000 0.209 45 G HA3 -0.073 3.888 3.960 0.001 0.000 0.209 45 G C -0.296 174.536 174.900 -0.113 0.000 1.165 45 G CA -0.272 44.834 45.100 0.011 0.000 0.776 45 G HN 0.116 nan 8.290 nan 0.000 0.541 46 D N 0.740 121.075 120.400 -0.109 0.000 2.382 46 D HA 0.126 4.766 4.640 0.001 0.000 0.259 46 D C 1.220 177.389 176.300 -0.217 0.000 1.224 46 D CA 0.139 54.059 54.000 -0.133 0.000 0.894 46 D CB 1.519 42.278 40.800 -0.067 0.000 1.127 46 D HN 0.107 nan 8.370 nan 0.000 0.487 47 L N 1.293 122.312 121.223 -0.340 0.000 2.640 47 L HA 0.099 4.439 4.340 0.001 0.000 0.230 47 L C 1.827 178.455 176.870 -0.404 0.000 1.123 47 L CA -0.161 54.344 54.840 -0.559 0.000 0.900 47 L CB 0.257 41.675 42.059 -1.068 0.000 1.146 47 L HN 0.434 nan 8.230 nan 0.000 0.484 48 C N 0.168 119.372 119.300 -0.159 0.000 2.475 48 C HA -0.027 4.434 4.460 0.001 0.000 0.279 48 C C 1.544 176.542 174.990 0.013 0.000 1.322 48 C CA 0.048 59.059 59.018 -0.011 0.000 1.734 48 C CB -0.958 26.780 27.740 -0.004 0.000 2.005 48 C HN 0.631 nan 8.230 nan 0.000 0.495 49 N N 1.803 120.497 118.700 -0.010 0.000 2.399 49 N HA 0.119 4.859 4.740 0.001 0.000 0.259 49 N C -1.885 173.651 175.510 0.043 0.000 1.160 49 N CA -1.242 51.820 53.050 0.019 0.000 0.946 49 N CB 0.653 39.150 38.487 0.017 0.000 1.156 49 N HN 0.111 nan 8.380 nan 0.000 0.489 50 P HA -0.158 nan 4.420 nan 0.000 0.224 50 P C 0.505 177.877 177.300 0.121 0.000 1.142 50 P CA 0.888 64.042 63.100 0.090 0.000 0.778 50 P CB 0.040 31.791 31.700 0.086 0.000 0.764 51 N N -0.331 118.445 118.700 0.127 0.000 2.336 51 N HA 0.001 4.742 4.740 0.001 0.000 0.189 51 N C 0.761 176.418 175.510 0.244 0.000 1.113 51 N CA 0.144 53.304 53.050 0.182 0.000 0.858 51 N CB -0.223 38.357 38.487 0.154 0.000 0.970 51 N HN -0.067 nan 8.380 nan 0.000 0.471 52 G N 0.179 109.075 108.800 0.160 0.000 2.599 52 G HA2 0.235 4.195 3.960 0.001 0.000 0.264 52 G HA3 0.235 4.195 3.960 0.001 0.000 0.264 52 G C 0.915 175.765 174.900 -0.082 0.000 1.200 52 G CA -0.392 44.768 45.100 0.100 0.000 0.896 52 G HN 0.051 nan 8.290 nan 0.000 0.536 53 V N 1.294 121.023 119.914 -0.308 0.000 2.548 53 V HA -0.001 4.120 4.120 0.001 0.000 0.249 53 V C 2.595 178.563 176.094 -0.210 0.000 1.055 53 V CA 2.856 64.738 62.300 -0.697 0.000 1.065 53 V CB -0.788 30.691 31.823 -0.572 0.000 0.681 53 V HN 0.837 nan 8.190 nan 0.000 0.462 54 G N 0.198 108.912 108.800 -0.143 0.000 2.511 54 G HA2 -0.190 3.771 3.960 0.001 0.000 0.216 54 G HA3 -0.190 3.771 3.960 0.001 0.000 0.216 54 G C -0.179 174.680 174.900 -0.069 0.000 1.218 54 G CA 1.183 46.222 45.100 -0.100 0.000 0.788 54 G HN 0.515 nan 8.290 nan 0.000 0.560 55 P HA -0.147 nan 4.420 nan 0.000 0.215 55 P C 1.343 178.672 177.300 0.048 0.000 1.153 55 P CA 1.233 64.334 63.100 0.001 0.000 0.853 55 P CB -0.122 31.596 31.700 0.031 0.000 0.788 56 W N 1.580 122.805 121.300 -0.123 0.000 2.335 56 W HA -0.227 4.433 4.660 0.001 0.000 0.311 56 W C 2.348 178.798 176.519 -0.115 0.000 1.213 56 W CA 1.980 59.259 57.345 -0.109 0.000 1.274 56 W CB -0.588 28.747 29.460 -0.208 0.000 1.148 56 W HN -0.233 nan 8.180 nan 0.000 0.498 57 K N 0.255 120.586 120.400 -0.115 0.000 2.025 57 K HA -0.123 4.198 4.320 0.001 0.000 0.207 57 K C 2.084 178.503 176.600 -0.302 0.000 1.049 57 K CA 2.041 58.114 56.287 -0.356 0.000 0.933 57 K CB -0.762 31.750 32.500 0.020 0.000 0.714 57 K HN 0.309 nan 8.250 nan 0.000 0.438 58 L N 0.167 121.327 121.223 -0.105 0.000 2.131 58 L HA -0.102 4.238 4.340 0.001 0.000 0.210 58 L C 2.721 179.517 176.870 -0.123 0.000 1.092 58 L CA 1.284 56.101 54.840 -0.039 0.000 0.759 58 L CB -0.342 41.753 42.059 0.060 0.000 0.903 58 L HN 0.226 nan 8.230 nan 0.000 0.435 59 R N -0.791 119.603 120.500 -0.177 0.000 2.092 59 R HA -0.146 4.194 4.340 0.001 0.000 0.231 59 R C 2.508 178.612 176.300 -0.326 0.000 1.119 59 R CA 1.517 57.507 56.100 -0.185 0.000 0.970 59 R CB -0.362 29.858 30.300 -0.134 0.000 0.864 59 R HN 0.350 nan 8.270 nan 0.000 0.440 60 C N 0.476 119.427 119.300 -0.581 0.000 2.413 60 C HA -0.118 4.343 4.460 0.001 0.000 0.278 60 C C 2.553 177.116 174.990 -0.712 0.000 1.224 60 C CA 0.885 59.420 59.018 -0.806 0.000 1.732 60 C CB -0.956 26.012 27.740 -1.286 0.000 2.050 60 C HN 0.518 nan 8.230 nan 0.000 0.463 61 L N 0.750 121.620 121.223 -0.588 0.000 2.042 61 L HA -0.200 4.141 4.340 0.001 0.000 0.210 61 L C 2.828 179.638 176.870 -0.100 0.000 1.076 61 L CA 1.822 56.461 54.840 -0.335 0.000 0.749 61 L CB -0.766 41.214 42.059 -0.132 0.000 0.893 61 L HN 0.411 nan 8.230 nan 0.000 0.432 62 A N -0.562 122.205 122.820 -0.088 0.000 1.898 62 A HA -0.232 4.088 4.320 0.001 0.000 0.216 62 A C 2.214 179.768 177.584 -0.050 0.000 1.181 62 A CA 1.471 53.505 52.037 -0.004 0.000 0.620 62 A CB -0.458 18.535 19.000 -0.011 0.000 0.819 62 A HN 0.471 nan 8.150 nan 0.000 0.442 63 Q N -0.786 118.936 119.800 -0.131 0.000 2.084 63 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 63 Q C 2.194 178.078 176.000 -0.193 0.000 0.978 63 Q CA 1.928 57.659 55.803 -0.120 0.000 0.844 63 Q CB -0.471 28.200 28.738 -0.111 0.000 0.898 63 Q HN 0.670 nan 8.270 nan 0.000 0.426 64 T N 0.736 115.077 114.554 -0.354 0.000 2.652 64 T HA -0.157 4.193 4.350 0.001 0.000 0.267 64 T C 1.402 175.658 174.700 -0.740 0.000 1.039 64 T CA 1.395 63.095 62.100 -0.667 0.000 1.153 64 T CB -0.420 67.910 68.868 -0.898 0.000 0.863 64 T HN 0.213 nan 8.240 nan 0.000 0.428 65 F N 1.315 120.997 119.950 -0.447 0.000 2.365 65 F HA 0.128 4.656 4.527 0.001 0.000 0.300 65 F C 2.499 178.095 175.800 -0.339 0.000 1.090 65 F CA 0.443 58.131 58.000 -0.520 0.000 1.408 65 F CB -0.332 38.324 39.000 -0.575 0.000 1.060 65 F HN 0.129 nan 8.300 nan 0.000 0.534 66 A N -0.199 122.600 122.820 -0.035 0.000 2.209 66 A HA -0.101 4.220 4.320 0.001 0.000 0.212 66 A C 2.113 179.703 177.584 0.010 0.000 1.158 66 A CA 1.522 53.577 52.037 0.031 0.000 0.742 66 A CB -1.217 17.798 19.000 0.025 0.000 0.790 66 A HN 0.387 nan 8.150 nan 0.000 0.472 67 T N -4.291 110.233 114.554 -0.052 0.000 3.085 67 T HA 0.311 4.661 4.350 0.001 0.000 0.263 67 T C 1.611 176.331 174.700 0.034 0.000 1.127 67 T CA 1.135 63.240 62.100 0.009 0.000 1.103 67 T CB -0.278 68.617 68.868 0.044 0.000 0.921 67 T HN 1.535 nan 8.240 nan 0.000 0.510 68 G N 1.608 110.417 108.800 0.014 0.000 2.189 68 G HA2 -0.324 3.637 3.960 0.001 0.000 0.267 68 G HA3 -0.324 3.637 3.960 0.001 0.000 0.267 68 G C 0.645 175.578 174.900 0.055 0.000 0.975 68 G CA 0.547 45.685 45.100 0.064 0.000 0.644 68 G HN 0.625 nan 8.290 nan 0.000 0.537 69 E N -0.794 119.427 120.200 0.035 0.000 2.442 69 E HA 0.237 4.588 4.350 0.001 0.000 0.195 69 E C 0.485 177.091 176.600 0.010 0.000 1.030 69 E CA 0.438 56.899 56.400 0.103 0.000 0.869 69 E CB 0.637 30.488 29.700 0.250 0.000 0.857 69 E HN 0.349 nan 8.360 nan 0.000 0.505 70 V N 2.323 122.152 119.914 -0.143 0.000 2.257 70 V HA 0.184 4.305 4.120 0.001 0.000 0.269 70 V C -0.224 175.975 176.094 0.174 0.000 1.040 70 V CA -0.389 61.846 62.300 -0.108 0.000 0.813 70 V CB 0.565 32.098 31.823 -0.483 0.000 1.065 70 V HN 0.138 nan 8.190 nan 0.000 0.457 71 S N 2.611 118.442 115.700 0.218 0.000 2.685 71 S HA 1.046 5.516 4.470 0.001 0.000 0.282 71 S C -0.160 174.413 174.600 -0.046 0.000 1.159 71 S CA -0.187 57.944 58.200 -0.114 0.000 0.833 71 S CB 2.592 65.760 63.200 -0.053 0.000 1.151 71 S HN 1.369 nan 8.310 nan 0.000 0.485 72 G N 0.247 108.840 108.800 -0.344 0.000 2.356 72 G HA2 0.285 4.245 3.960 0.001 0.000 0.266 72 G HA3 0.285 4.245 3.960 0.001 0.000 0.266 72 G C -0.335 174.543 174.900 -0.037 0.000 1.312 72 G CA -0.110 44.995 45.100 0.008 0.000 0.922 72 G HN 0.792 nan 8.290 nan 0.000 0.480 73 R N -0.847 119.769 120.500 0.193 0.000 2.140 73 R HA 0.331 4.671 4.340 0.001 0.000 0.200 73 R C 1.166 177.653 176.300 0.312 0.000 1.069 73 R CA 1.541 57.744 56.100 0.172 0.000 1.088 73 R CB 0.194 30.555 30.300 0.102 0.000 1.012 73 R HN 0.834 nan 8.270 nan 0.000 0.500 74 T N -1.109 113.640 114.554 0.326 0.000 2.885 74 T HA 0.576 4.926 4.350 0.001 0.000 0.285 74 T C -0.623 174.125 174.700 0.080 0.000 1.019 74 T CA -0.773 61.451 62.100 0.205 0.000 1.010 74 T CB 1.985 70.912 68.868 0.097 0.000 1.022 74 T HN 0.109 nan 8.240 nan 0.000 0.466 75 L N 2.422 123.594 121.223 -0.086 0.000 2.445 75 L HA 0.760 5.100 4.340 0.001 0.000 0.262 75 L C -1.773 174.998 176.870 -0.164 0.000 0.974 75 L CA -1.283 53.372 54.840 -0.308 0.000 0.822 75 L CB 1.801 43.462 42.059 -0.663 0.000 1.339 75 L HN 0.789 nan 8.230 nan 0.000 0.409 76 I N 2.694 123.174 120.570 -0.150 0.000 2.466 76 I HA 0.318 4.489 4.170 0.001 0.000 0.289 76 I C -1.355 174.697 176.117 -0.108 0.000 1.026 76 I CA -0.538 60.702 61.300 -0.100 0.000 1.078 76 I CB 2.013 39.975 38.000 -0.063 0.000 1.249 76 I HN 0.503 nan 8.210 nan 0.000 0.429 77 D N 7.193 127.529 120.400 -0.107 0.000 2.329 77 D HA 0.339 4.980 4.640 0.001 0.000 0.232 77 D C -0.578 175.665 176.300 -0.096 0.000 1.088 77 D CA -0.335 53.595 54.000 -0.116 0.000 0.835 77 D CB 0.953 41.665 40.800 -0.146 0.000 1.078 77 D HN 0.143 nan 8.370 nan 0.000 0.495 78 I N 3.618 124.136 120.570 -0.086 0.000 2.337 78 I HA 0.316 4.487 4.170 0.001 0.000 0.291 78 I C 1.445 177.513 176.117 -0.082 0.000 1.046 78 I CA -0.343 60.911 61.300 -0.077 0.000 1.324 78 I CB 0.246 38.205 38.000 -0.068 0.000 1.409 78 I HN 0.784 nan 8.210 nan 0.000 0.494 79 G N 4.645 113.393 108.800 -0.087 0.000 2.298 79 G HA2 -0.264 3.696 3.960 0.001 0.000 0.287 79 G HA3 -0.264 3.696 3.960 0.001 0.000 0.287 79 G C 0.913 175.759 174.900 -0.089 0.000 1.075 79 G CA 0.438 45.479 45.100 -0.099 0.000 0.960 79 G HN 0.611 nan 8.290 nan 0.000 0.502 80 S N -0.341 115.299 115.700 -0.098 0.000 2.419 80 S HA 0.208 4.678 4.470 0.001 0.000 0.235 80 S C 2.508 177.055 174.600 -0.087 0.000 1.019 80 S CA 1.418 59.550 58.200 -0.114 0.000 0.982 80 S CB -0.406 62.718 63.200 -0.127 0.000 0.789 80 S HN 2.420 nan 8.310 nan 0.000 0.490 81 G N 2.187 110.927 108.800 -0.098 0.000 2.574 81 G HA2 -0.273 3.688 3.960 0.001 0.000 0.282 81 G HA3 -0.273 3.688 3.960 0.001 0.000 0.282 81 G C -2.328 172.562 174.900 -0.016 0.000 1.257 81 G CA 0.188 45.227 45.100 -0.102 0.000 0.956 81 G HN 0.367 nan 8.290 nan 0.000 0.560 82 P HA 0.242 nan 4.420 nan 0.000 0.254 82 P C 0.241 177.608 177.300 0.112 0.000 1.620 82 P CA 1.063 64.237 63.100 0.123 0.000 1.050 82 P CB 0.046 31.867 31.700 0.203 0.000 1.539 83 T N -3.004 111.526 114.554 -0.039 0.000 2.912 83 T HA 0.478 4.828 4.350 0.001 0.000 0.288 83 T C 0.708 174.966 174.700 -0.735 0.000 1.030 83 T CA -0.591 61.315 62.100 -0.323 0.000 1.020 83 T CB 2.008 70.719 68.868 -0.262 0.000 1.056 83 T HN -0.147 nan 8.240 nan 0.000 0.480 84 V N -0.580 118.472 119.914 -1.437 0.000 3.451 84 V HA 0.226 4.346 4.120 0.001 0.000 0.288 84 V C 1.705 177.133 176.094 -1.110 0.000 1.502 84 V CA 0.314 61.890 62.300 -1.206 0.000 1.026 84 V CB -1.644 29.355 31.823 -1.373 0.000 0.840 84 V HN 0.941 nan 8.190 nan 0.000 0.437 85 Y N 2.828 122.403 120.300 -1.208 0.000 2.256 85 Y HA -0.165 4.386 4.550 0.001 0.000 0.288 85 Y C 2.360 178.075 175.900 -0.307 0.000 1.155 85 Y CA 1.903 59.634 58.100 -0.614 0.000 1.203 85 Y CB -0.810 37.400 38.460 -0.417 0.000 0.980 85 Y HN 0.446 nan 8.280 nan 0.000 0.530 86 Q N 1.207 120.153 119.800 -1.423 0.000 2.437 86 Q HA -0.061 4.279 4.340 0.001 0.000 0.210 86 Q C 1.264 177.012 176.000 -0.420 0.000 0.972 86 Q CA 1.411 56.701 55.803 -0.855 0.000 0.903 86 Q CB -0.429 27.787 28.738 -0.870 0.000 0.967 86 Q HN 0.729 nan 8.270 nan 0.000 0.486 87 L N -0.086 120.886 121.223 -0.417 0.000 2.766 87 L HA 0.193 4.533 4.340 0.001 0.000 0.242 87 L C 1.947 178.681 176.870 -0.226 0.000 1.136 87 L CA -0.181 54.486 54.840 -0.288 0.000 0.933 87 L CB 0.033 41.930 42.059 -0.270 0.000 1.241 87 L HN 0.033 nan 8.230 nan 0.000 0.522 88 L N -0.403 120.707 121.223 -0.188 0.000 2.043 88 L HA -0.214 4.126 4.340 0.001 0.000 0.212 88 L C 2.445 179.264 176.870 -0.084 0.000 1.075 88 L CA 1.425 56.214 54.840 -0.085 0.000 0.752 88 L CB -0.422 41.638 42.059 0.001 0.000 0.891 88 L HN 0.215 nan 8.230 nan 0.000 0.432 89 S N -0.842 114.782 115.700 -0.127 0.000 2.458 89 S HA 0.081 4.551 4.470 0.001 0.000 0.223 89 S C 2.095 176.405 174.600 -0.483 0.000 1.019 89 S CA 0.709 58.813 58.200 -0.159 0.000 0.937 89 S CB 0.109 63.291 63.200 -0.029 0.000 0.788 89 S HN 0.442 nan 8.310 nan 0.000 0.511 90 A N 1.165 123.523 122.820 -0.771 0.000 1.968 90 A HA -0.122 4.198 4.320 0.001 0.000 0.217 90 A C 2.439 179.832 177.584 -0.319 0.000 1.169 90 A CA 1.427 52.779 52.037 -1.142 0.000 0.638 90 A CB -1.357 17.189 19.000 -0.756 0.000 0.812 90 A HN 0.790 nan 8.150 nan 0.000 0.446 91 C N 0.072 119.266 119.300 -0.177 0.000 2.410 91 C HA -0.060 4.401 4.460 0.001 0.000 0.281 91 C C 2.676 177.650 174.990 -0.026 0.000 1.318 91 C CA 1.069 60.059 59.018 -0.045 0.000 1.776 91 C CB -1.821 25.898 27.740 -0.036 0.000 1.942 91 C HN 0.701 nan 8.230 nan 0.000 0.508 92 S N -0.874 114.781 115.700 -0.076 0.000 2.603 92 S HA 0.050 4.521 4.470 0.001 0.000 0.220 92 S C 0.931 175.318 174.600 -0.356 0.000 0.967 92 S CA 0.714 58.806 58.200 -0.181 0.000 0.920 92 S CB -0.902 62.166 63.200 -0.220 0.000 0.773 92 S HN 0.847 nan 8.310 nan 0.000 0.529 93 H N -0.602 118.378 119.070 -0.150 0.000 2.827 93 H HA 0.471 5.028 4.556 0.001 0.000 0.269 93 H C -0.935 174.013 175.328 -0.634 0.000 1.031 93 H CA -0.161 55.696 56.048 -0.320 0.000 1.202 93 H CB 0.420 30.010 29.762 -0.287 0.000 1.511 93 H HN 0.391 nan 8.280 nan 0.000 0.517 94 F N 0.719 120.685 119.950 0.026 0.000 2.562 94 F HA 0.205 4.733 4.527 0.001 0.000 0.319 94 F C 0.850 176.645 175.800 -0.008 0.000 1.154 94 F CA -1.001 57.013 58.000 0.023 0.000 0.931 94 F CB 1.754 40.773 39.000 0.031 0.000 1.198 94 F HN 0.101 nan 8.300 nan 0.000 0.444 95 E N 0.133 120.401 120.200 0.113 0.000 2.208 95 E HA -0.100 4.251 4.350 0.001 0.000 0.193 95 E C -0.159 176.486 176.600 0.074 0.000 0.988 95 E CA 0.708 57.145 56.400 0.062 0.000 0.828 95 E CB 0.524 30.239 29.700 0.026 0.000 0.763 95 E HN 0.424 nan 8.360 nan 0.000 0.478 96 D N 0.882 121.346 120.400 0.107 0.000 2.425 96 D HA 0.320 4.961 4.640 0.001 0.000 0.240 96 D C -1.051 175.292 176.300 0.071 0.000 1.080 96 D CA -0.489 53.555 54.000 0.073 0.000 0.836 96 D CB 1.017 41.855 40.800 0.063 0.000 1.125 96 D HN 0.032 nan 8.370 nan 0.000 0.525 97 I N 2.260 122.851 120.570 0.036 0.000 2.465 97 I HA 0.213 4.383 4.170 0.001 0.000 0.291 97 I C -0.076 176.032 176.117 -0.016 0.000 1.014 97 I CA -0.582 60.717 61.300 -0.002 0.000 1.093 97 I CB 2.398 40.391 38.000 -0.011 0.000 1.267 97 I HN 0.141 nan 8.210 nan 0.000 0.431 98 T N 6.922 121.454 114.554 -0.037 0.000 2.779 98 T HA 0.557 4.907 4.350 0.001 0.000 0.280 98 T C -0.189 174.479 174.700 -0.053 0.000 0.987 98 T CA -0.518 61.561 62.100 -0.035 0.000 0.966 98 T CB 1.087 69.936 68.868 -0.031 0.000 0.933 98 T HN 0.366 nan 8.240 nan 0.000 0.442 99 M N 2.924 122.496 119.600 -0.047 0.000 2.478 99 M HA 0.594 5.075 4.480 0.001 0.000 0.327 99 M C 0.305 176.573 176.300 -0.053 0.000 1.187 99 M CA -0.681 54.581 55.300 -0.063 0.000 1.022 99 M CB 1.994 34.559 32.600 -0.059 0.000 1.629 99 M HN 0.780 nan 8.290 nan 0.000 0.461 100 T N -1.462 113.054 114.554 -0.064 0.000 2.843 100 T HA 0.760 5.111 4.350 0.001 0.000 0.302 100 T C -1.693 172.968 174.700 -0.065 0.000 1.232 100 T CA -0.819 61.247 62.100 -0.056 0.000 1.009 100 T CB 2.575 71.412 68.868 -0.050 0.000 1.254 100 T HN 0.722 nan 8.240 nan 0.000 0.504 101 D N -0.862 119.503 120.400 -0.058 0.000 2.722 101 D HA 0.317 4.957 4.640 0.001 0.000 0.231 101 D C -0.246 176.029 176.300 -0.041 0.000 1.218 101 D CA -0.633 53.327 54.000 -0.066 0.000 0.753 101 D CB 1.237 41.980 40.800 -0.096 0.000 1.471 101 D HN 0.417 nan 8.370 nan 0.000 0.455 102 F N 2.231 122.060 119.950 -0.201 0.000 2.186 102 F HA 0.267 4.795 4.527 0.001 0.000 0.299 102 F C 0.132 175.846 175.800 -0.144 0.000 1.090 102 F CA 0.993 58.883 58.000 -0.183 0.000 1.307 102 F CB 0.175 39.019 39.000 -0.260 0.000 1.019 102 F HN 0.302 nan 8.300 nan 0.000 0.489 103 L N 0.933 122.060 121.223 -0.162 0.000 2.312 103 L HA 0.163 4.504 4.340 0.001 0.000 0.281 103 L C 1.493 178.285 176.870 -0.130 0.000 1.070 103 L CA -0.180 54.554 54.840 -0.177 0.000 0.805 103 L CB 1.346 43.352 42.059 -0.088 0.000 1.174 103 L HN 0.072 nan 8.230 nan 0.000 0.434 104 E N 2.021 122.149 120.200 -0.120 0.000 2.106 104 E HA -0.157 4.194 4.350 0.001 0.000 0.192 104 E C 1.729 178.324 176.600 -0.009 0.000 0.984 104 E CA 1.334 57.694 56.400 -0.067 0.000 0.806 104 E CB 0.282 29.945 29.700 -0.063 0.000 0.750 104 E HN 0.662 nan 8.360 nan 0.000 0.458 105 V N 0.081 120.009 119.914 0.023 0.000 2.469 105 V HA -0.218 3.902 4.120 0.001 0.000 0.251 105 V C 1.831 177.979 176.094 0.090 0.000 1.064 105 V CA 1.864 64.209 62.300 0.074 0.000 1.066 105 V CB -0.701 31.198 31.823 0.126 0.000 0.667 105 V HN 0.192 nan 8.190 nan 0.000 0.461 106 N N 0.964 119.698 118.700 0.058 0.000 2.207 106 N HA -0.025 4.716 4.740 0.001 0.000 0.182 106 N C 2.032 177.568 175.510 0.043 0.000 1.020 106 N CA 1.563 54.648 53.050 0.058 0.000 0.858 106 N CB -0.367 38.105 38.487 -0.024 0.000 0.991 106 N HN 0.540 nan 8.380 nan 0.000 0.427 107 R N 1.016 121.522 120.500 0.010 0.000 2.120 107 R HA -0.067 4.274 4.340 0.001 0.000 0.234 107 R C 2.024 178.350 176.300 0.044 0.000 1.123 107 R CA 1.027 57.134 56.100 0.012 0.000 0.975 107 R CB -0.159 30.132 30.300 -0.015 0.000 0.866 107 R HN 0.461 nan 8.270 nan 0.000 0.446 108 Q N 0.175 120.006 119.800 0.052 0.000 2.083 108 Q HA -0.174 4.166 4.340 0.001 0.000 0.198 108 Q C 1.920 177.982 176.000 0.104 0.000 0.969 108 Q CA 1.133 56.977 55.803 0.068 0.000 0.838 108 Q CB -0.021 28.755 28.738 0.062 0.000 0.900 108 Q HN 0.184 nan 8.270 nan 0.000 0.436 109 E N 1.302 121.575 120.200 0.121 0.000 2.110 109 E HA -0.136 4.214 4.350 0.001 0.000 0.193 109 E C 1.779 178.502 176.600 0.206 0.000 0.988 109 E CA 0.931 57.431 56.400 0.166 0.000 0.804 109 E CB -0.181 29.622 29.700 0.172 0.000 0.745 109 E HN 0.278 nan 8.360 nan 0.000 0.458 110 L N -0.628 120.693 121.223 0.164 0.000 2.056 110 L HA -0.059 4.281 4.340 0.001 0.000 0.207 110 L C 2.442 179.444 176.870 0.221 0.000 1.078 110 L CA 1.196 56.147 54.840 0.186 0.000 0.749 110 L CB -0.787 41.330 42.059 0.096 0.000 0.901 110 L HN 0.341 nan 8.230 nan 0.000 0.433 111 G N -0.338 108.552 108.800 0.149 0.000 2.440 111 G HA2 -0.269 3.692 3.960 0.001 0.000 0.218 111 G HA3 -0.269 3.692 3.960 0.001 0.000 0.218 111 G C 1.724 176.709 174.900 0.141 0.000 1.154 111 G CA 0.500 45.673 45.100 0.122 0.000 0.767 111 G HN 0.275 nan 8.290 nan 0.000 0.552 112 R N -1.345 119.256 120.500 0.169 0.000 2.096 112 R HA -0.115 4.226 4.340 0.001 0.000 0.235 112 R C 2.250 178.677 176.300 0.211 0.000 1.127 112 R CA 1.399 57.600 56.100 0.168 0.000 0.968 112 R CB -0.312 30.096 30.300 0.179 0.000 0.861 112 R HN 0.587 nan 8.270 nan 0.000 0.440 113 W N 0.873 122.257 121.300 0.140 0.000 2.481 113 W HA 0.013 4.673 4.660 0.001 0.000 0.293 113 W C 1.597 178.187 176.519 0.119 0.000 1.201 113 W CA 0.729 58.177 57.345 0.173 0.000 1.328 113 W CB -0.194 29.428 29.460 0.270 0.000 1.112 113 W HN -0.087 nan 8.180 nan 0.000 0.546 114 L N 0.377 121.752 121.223 0.254 0.000 2.012 114 L HA -0.253 4.087 4.340 0.001 0.000 0.210 114 L C 2.132 178.944 176.870 -0.098 0.000 1.073 114 L CA 1.424 56.302 54.840 0.064 0.000 0.748 114 L CB -0.841 41.310 42.059 0.153 0.000 0.891 114 L HN -0.051 nan 8.230 nan 0.000 0.431 115 Q N -0.130 119.649 119.800 -0.035 0.000 2.403 115 Q HA -0.017 4.323 4.340 0.001 0.000 0.203 115 Q C -0.082 175.867 176.000 -0.083 0.000 0.932 115 Q CA 0.101 55.874 55.803 -0.050 0.000 0.945 115 Q CB 0.055 28.791 28.738 -0.005 0.000 1.045 115 Q HN 0.293 nan 8.270 nan 0.000 0.511 116 E N 0.137 120.250 120.200 -0.145 0.000 2.440 116 E HA -0.236 4.114 4.350 0.001 0.000 0.246 116 E C -0.807 175.765 176.600 -0.046 0.000 1.165 116 E CA 0.440 56.752 56.400 -0.147 0.000 0.726 116 E CB -1.280 28.321 29.700 -0.165 0.000 1.271 116 E HN 0.514 nan 8.360 nan 0.000 0.397 117 E N 0.179 120.379 120.200 0.001 0.000 2.342 117 E HA 0.297 4.648 4.350 0.001 0.000 0.257 117 E C -2.244 174.383 176.600 0.045 0.000 1.150 117 E CA -2.004 54.411 56.400 0.025 0.000 0.926 117 E CB 0.394 30.118 29.700 0.041 0.000 1.074 117 E HN -0.065 nan 8.360 nan 0.000 0.449 118 P HA 0.028 nan 4.420 nan 0.000 0.268 118 P C 0.397 177.738 177.300 0.069 0.000 1.205 118 P CA 0.820 63.949 63.100 0.048 0.000 0.771 118 P CB 0.476 32.198 31.700 0.037 0.000 0.858 119 G N 1.271 110.114 108.800 0.073 0.000 2.176 119 G HA2 -0.202 3.758 3.960 0.001 0.000 0.253 119 G HA3 -0.202 3.758 3.960 0.001 0.000 0.253 119 G C 0.512 175.495 174.900 0.138 0.000 0.979 119 G CA 0.003 45.157 45.100 0.091 0.000 0.641 119 G HN 0.851 nan 8.290 nan 0.000 0.530 120 A N -0.076 122.842 122.820 0.163 0.000 2.520 120 A HA 0.514 4.835 4.320 0.001 0.000 0.235 120 A C 0.264 178.014 177.584 0.277 0.000 1.065 120 A CA 0.360 52.561 52.037 0.273 0.000 0.764 120 A CB 0.171 19.354 19.000 0.304 0.000 1.002 120 A HN 1.405 nan 8.150 nan 0.000 0.502 121 F N 1.733 121.789 119.950 0.178 0.000 2.459 121 F HA 0.304 4.831 4.527 0.001 0.000 0.346 121 F C 0.631 176.413 175.800 -0.029 0.000 1.128 121 F CA -0.300 57.669 58.000 -0.052 0.000 1.268 121 F CB 0.557 39.403 39.000 -0.258 0.000 1.161 121 F HN 0.639 nan 8.300 nan 0.000 0.583 122 N N 5.180 123.371 118.700 -0.849 0.000 2.437 122 N HA 0.080 4.820 4.740 0.001 0.000 0.243 122 N C -0.738 174.448 175.510 -0.539 0.000 1.041 122 N CA -0.394 52.400 53.050 -0.426 0.000 0.940 122 N CB 0.044 38.330 38.487 -0.334 0.000 1.133 122 N HN 0.658 nan 8.380 nan 0.000 0.506 123 W N 2.008 123.340 121.300 0.053 0.000 3.330 123 W HA 0.130 4.790 4.660 0.000 0.000 0.348 123 W C 2.061 178.684 176.519 0.172 0.000 1.205 123 W CA -0.216 57.180 57.345 0.084 0.000 1.841 123 W CB -0.003 29.377 29.460 -0.134 0.000 1.084 123 W HN 0.661 nan 8.180 nan 0.000 0.665 124 S N 0.347 116.174 115.700 0.213 0.000 2.387 124 S HA -0.281 4.190 4.470 0.001 0.000 0.230 124 S C 1.869 176.371 174.600 -0.163 0.000 1.035 124 S CA 1.251 59.391 58.200 -0.100 0.000 1.014 124 S CB -0.344 62.534 63.200 -0.536 0.000 0.836 124 S HN 0.109 nan 8.310 nan 0.000 0.466 125 M N 0.213 119.786 119.600 -0.045 0.000 2.159 125 M HA 0.001 4.481 4.480 0.001 0.000 0.263 125 M C 2.019 178.358 176.300 0.065 0.000 1.063 125 M CA 1.363 56.633 55.300 -0.049 0.000 1.110 125 M CB -1.554 30.993 32.600 -0.089 0.000 1.374 125 M HN 0.386 nan 8.290 nan 0.000 0.411 126 Y N 0.495 120.883 120.300 0.146 0.000 2.220 126 Y HA -0.096 4.455 4.550 0.001 0.000 0.291 126 Y C 2.800 178.822 175.900 0.204 0.000 1.129 126 Y CA 1.446 59.680 58.100 0.223 0.000 1.161 126 Y CB -0.979 37.709 38.460 0.380 0.000 0.997 126 Y HN 0.235 nan 8.280 nan 0.000 0.522 127 S N -0.193 115.727 115.700 0.366 0.000 2.356 127 S HA -0.293 4.177 4.470 0.001 0.000 0.223 127 S C 2.011 176.774 174.600 0.272 0.000 1.032 127 S CA 1.596 59.992 58.200 0.326 0.000 1.005 127 S CB -0.472 62.998 63.200 0.450 0.000 0.867 127 S HN 0.457 nan 8.310 nan 0.000 0.449 128 Q N 1.172 121.073 119.800 0.168 0.000 2.096 128 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 128 Q C 1.692 177.739 176.000 0.078 0.000 0.982 128 Q CA 1.901 57.769 55.803 0.108 0.000 0.850 128 Q CB -0.564 28.108 28.738 -0.109 0.000 0.901 128 Q HN 0.659 nan 8.270 nan 0.000 0.422 129 H N -0.715 118.371 119.070 0.028 0.000 2.389 129 H HA 0.154 4.710 4.556 0.001 0.000 0.299 129 H C 1.724 177.078 175.328 0.043 0.000 1.081 129 H CA 1.515 57.570 56.048 0.011 0.000 1.345 129 H CB -0.169 29.566 29.762 -0.046 0.000 1.393 129 H HN 0.439 nan 8.280 nan 0.000 0.520 130 A N -0.381 122.542 122.820 0.172 0.000 1.902 130 A HA -0.186 4.134 4.320 0.001 0.000 0.217 130 A C 2.537 180.172 177.584 0.084 0.000 1.181 130 A CA 1.525 53.635 52.037 0.123 0.000 0.623 130 A CB -1.071 18.009 19.000 0.134 0.000 0.818 130 A HN 0.560 nan 8.150 nan 0.000 0.443 131 C N -1.363 117.997 119.300 0.100 0.000 2.432 131 C HA -0.056 4.405 4.460 0.001 0.000 0.277 131 C C 2.526 177.536 174.990 0.033 0.000 1.249 131 C CA 1.069 60.135 59.018 0.080 0.000 1.725 131 C CB -1.424 26.394 27.740 0.129 0.000 2.028 131 C HN 0.681 nan 8.230 nan 0.000 0.477 132 L N 1.065 122.282 121.223 -0.010 0.000 2.012 132 L HA -0.125 4.215 4.340 0.001 0.000 0.210 132 L C 2.211 179.056 176.870 -0.042 0.000 1.073 132 L CA 1.976 56.775 54.840 -0.069 0.000 0.748 132 L CB -0.667 41.257 42.059 -0.225 0.000 0.891 132 L HN 0.332 nan 8.230 nan 0.000 0.431 133 I N -0.757 119.799 120.570 -0.024 0.000 2.252 133 I HA -0.271 3.899 4.170 0.001 0.000 0.245 133 I C 2.379 178.502 176.117 0.010 0.000 1.102 133 I CA 1.380 62.681 61.300 0.001 0.000 1.385 133 I CB -0.389 37.623 38.000 0.021 0.000 1.064 133 I HN 0.344 nan 8.210 nan 0.000 0.414 134 E N 0.720 120.933 120.200 0.021 0.000 2.153 134 E HA -0.143 4.207 4.350 0.001 0.000 0.194 134 E C 1.450 178.063 176.600 0.021 0.000 0.988 134 E CA 0.789 57.206 56.400 0.028 0.000 0.811 134 E CB -0.203 29.520 29.700 0.038 0.000 0.746 134 E HN 0.620 nan 8.360 nan 0.000 0.466 135 G N 1.411 110.220 108.800 0.015 0.000 2.249 135 G HA2 -0.340 3.620 3.960 0.001 0.000 0.273 135 G HA3 -0.340 3.620 3.960 0.001 0.000 0.273 135 G C 0.475 175.382 174.900 0.012 0.000 1.036 135 G CA 0.856 45.962 45.100 0.011 0.000 0.824 135 G HN 0.259 nan 8.290 nan 0.000 0.504 136 K N -0.322 120.086 120.400 0.014 0.000 2.372 136 K HA 0.410 4.731 4.320 0.001 0.000 0.200 136 K C 1.794 178.397 176.600 0.006 0.000 1.022 136 K CA 0.206 56.498 56.287 0.008 0.000 1.125 136 K CB 0.472 32.975 32.500 0.005 0.000 0.855 136 K HN 1.221 nan 8.250 nan 0.000 0.524 137 G N 2.619 111.425 108.800 0.011 0.000 2.179 137 G HA2 -0.331 3.630 3.960 0.001 0.000 0.257 137 G HA3 -0.331 3.630 3.960 0.001 0.000 0.257 137 G C -0.242 174.665 174.900 0.011 0.000 1.010 137 G CA 0.366 45.472 45.100 0.010 0.000 0.736 137 G HN 0.486 nan 8.290 nan 0.000 0.513 138 E N 0.145 120.356 120.200 0.018 0.000 2.313 138 E HA 0.437 4.787 4.350 0.001 0.000 0.276 138 E C 1.361 177.982 176.600 0.036 0.000 1.031 138 E CA -0.395 56.015 56.400 0.016 0.000 0.857 138 E CB 0.445 30.156 29.700 0.019 0.000 1.040 138 E HN 0.680 nan 8.360 nan 0.000 0.408 139 C N 5.619 124.918 119.300 -0.001 0.000 2.605 139 C HA 0.282 4.742 4.460 0.001 0.000 0.404 139 C C 1.841 176.832 174.990 0.001 0.000 1.284 139 C CA -0.724 58.280 59.018 -0.023 0.000 2.199 139 C CB -0.347 27.312 27.740 -0.135 0.000 2.647 139 C HN 1.070 nan 8.230 nan 0.000 0.604 140 W N 1.761 123.089 121.300 0.046 0.000 2.374 140 W HA -0.056 4.604 4.660 0.001 0.000 0.288 140 W C 1.411 177.981 176.519 0.086 0.000 1.218 140 W CA 1.215 58.606 57.345 0.076 0.000 1.245 140 W CB -1.169 28.350 29.460 0.099 0.000 1.126 140 W HN 0.771 nan 8.180 nan 0.000 0.545 141 Q N 1.253 120.634 119.800 -0.698 0.000 2.170 141 Q HA -0.155 4.186 4.340 0.001 0.000 0.203 141 Q C 1.660 177.548 176.000 -0.187 0.000 0.976 141 Q CA 2.242 57.711 55.803 -0.557 0.000 0.858 141 Q CB -0.549 27.742 28.738 -0.746 0.000 0.907 141 Q HN 0.155 nan 8.270 nan 0.000 0.433 142 D N -0.091 120.221 120.400 -0.147 0.000 2.183 142 D HA -0.125 4.516 4.640 0.001 0.000 0.203 142 D C 1.649 177.950 176.300 0.001 0.000 0.969 142 D CA 0.981 54.940 54.000 -0.069 0.000 0.842 142 D CB -0.039 40.721 40.800 -0.066 0.000 0.957 142 D HN 0.105 nan 8.370 nan 0.000 0.484 143 K N 1.359 121.793 120.400 0.057 0.000 2.025 143 K HA -0.086 4.235 4.320 0.001 0.000 0.207 143 K C 1.704 178.396 176.600 0.152 0.000 1.049 143 K CA 1.238 57.587 56.287 0.104 0.000 0.933 143 K CB -0.061 32.532 32.500 0.156 0.000 0.714 143 K HN 0.039 nan 8.250 nan 0.000 0.438 144 E N -0.053 120.281 120.200 0.224 0.000 2.150 144 E HA -0.139 4.211 4.350 0.001 0.000 0.193 144 E C 2.220 178.898 176.600 0.131 0.000 0.985 144 E CA 0.657 57.243 56.400 0.310 0.000 0.814 144 E CB -0.035 29.912 29.700 0.412 0.000 0.752 144 E HN 0.269 nan 8.360 nan 0.000 0.466 145 R N 0.858 121.382 120.500 0.039 0.000 2.066 145 R HA -0.160 4.181 4.340 0.001 0.000 0.232 145 R C 2.446 178.748 176.300 0.003 0.000 1.131 145 R CA 1.481 57.570 56.100 -0.020 0.000 0.955 145 R CB -0.094 30.178 30.300 -0.047 0.000 0.851 145 R HN 0.147 nan 8.270 nan 0.000 0.432 146 Q N 0.339 120.150 119.800 0.019 0.000 2.124 146 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 146 Q C 2.023 178.046 176.000 0.038 0.000 0.977 146 Q CA 1.258 57.070 55.803 0.015 0.000 0.850 146 Q CB 0.002 28.741 28.738 0.002 0.000 0.901 146 Q HN 0.206 nan 8.270 nan 0.000 0.429 147 L N 0.740 122.015 121.223 0.087 0.000 2.027 147 L HA -0.119 4.221 4.340 0.001 0.000 0.206 147 L C 2.192 179.136 176.870 0.123 0.000 1.074 147 L CA 1.721 56.630 54.840 0.115 0.000 0.745 147 L CB -0.406 41.774 42.059 0.202 0.000 0.898 147 L HN 0.100 nan 8.230 nan 0.000 0.433 148 R N -0.535 120.035 120.500 0.116 0.000 2.091 148 R HA -0.158 4.183 4.340 0.001 0.000 0.238 148 R C 2.207 178.519 176.300 0.020 0.000 1.136 148 R CA 1.394 57.520 56.100 0.043 0.000 0.959 148 R CB -0.676 29.568 30.300 -0.094 0.000 0.856 148 R HN 0.542 nan 8.270 nan 0.000 0.437 149 A N 1.142 123.967 122.820 0.009 0.000 1.898 149 A HA -0.138 4.183 4.320 0.001 0.000 0.216 149 A C 1.997 179.588 177.584 0.012 0.000 1.181 149 A CA 1.124 53.162 52.037 0.001 0.000 0.620 149 A CB -0.248 18.747 19.000 -0.008 0.000 0.819 149 A HN 0.228 nan 8.150 nan 0.000 0.442 150 R N -0.734 119.779 120.500 0.022 0.000 2.240 150 R HA 0.101 4.441 4.340 0.001 0.000 0.203 150 R C -0.190 176.127 176.300 0.027 0.000 1.011 150 R CA 0.196 56.312 56.100 0.026 0.000 1.007 150 R CB -0.100 30.219 30.300 0.032 0.000 0.911 150 R HN 0.271 nan 8.270 nan 0.000 0.468 151 V N 3.410 123.343 119.914 0.031 0.000 2.341 151 V HA -0.001 4.119 4.120 0.001 0.000 0.248 151 V C 0.939 177.045 176.094 0.021 0.000 1.107 151 V CA 0.373 62.689 62.300 0.026 0.000 1.069 151 V CB 0.736 32.586 31.823 0.045 0.000 1.177 151 V HN 0.134 nan 8.190 nan 0.000 0.492 152 K N 4.467 124.876 120.400 0.014 0.000 2.217 152 K HA 0.026 4.346 4.320 0.001 0.000 0.202 152 K C 0.837 177.442 176.600 0.008 0.000 1.051 152 K CA 0.844 57.138 56.287 0.011 0.000 0.952 152 K CB 0.039 32.545 32.500 0.011 0.000 0.736 152 K HN 0.792 nan 8.250 nan 0.000 0.453 153 R N -1.790 118.713 120.500 0.005 0.000 2.712 153 R HA 0.452 4.792 4.340 0.001 0.000 0.272 153 R C -1.443 174.856 176.300 -0.003 0.000 1.032 153 R CA -0.788 55.313 56.100 0.002 0.000 0.874 153 R CB 1.177 31.476 30.300 -0.002 0.000 1.256 153 R HN -0.235 nan 8.270 nan 0.000 0.468 154 V N 2.916 122.828 119.914 -0.003 0.000 2.398 154 V HA 0.363 4.484 4.120 0.001 0.000 0.282 154 V C -0.351 175.732 176.094 -0.017 0.000 1.014 154 V CA -0.599 61.695 62.300 -0.009 0.000 0.838 154 V CB 1.115 32.941 31.823 0.004 0.000 1.018 154 V HN 0.512 nan 8.190 nan 0.000 0.432 155 L N 6.508 127.716 121.223 -0.025 0.000 2.352 155 L HA 0.661 5.001 4.340 0.001 0.000 0.269 155 L C -2.177 174.670 176.870 -0.038 0.000 1.034 155 L CA -2.017 52.805 54.840 -0.029 0.000 0.806 155 L CB 2.062 44.106 42.059 -0.024 0.000 1.244 155 L HN 0.327 nan 8.230 nan 0.000 0.447 156 P HA 0.350 nan 4.420 nan 0.000 0.276 156 P C -0.970 176.314 177.300 -0.026 0.000 1.244 156 P CA -0.158 62.906 63.100 -0.059 0.000 0.801 156 P CB 2.251 33.902 31.700 -0.083 0.000 1.006 157 I N 0.155 120.729 120.570 0.006 0.000 2.984 157 I HA 0.408 4.578 4.170 0.001 0.000 0.303 157 I C -2.069 174.122 176.117 0.125 0.000 1.381 157 I CA -0.640 60.679 61.300 0.032 0.000 0.988 157 I CB 2.753 40.748 38.000 -0.007 0.000 1.307 157 I HN 0.198 nan 8.210 nan 0.000 0.460 158 D N 4.551 124.999 120.400 0.079 0.000 2.375 158 D HA 0.206 4.846 4.640 0.001 0.000 0.241 158 D C 0.501 176.770 176.300 -0.052 0.000 1.361 158 D CA -0.336 53.693 54.000 0.048 0.000 0.995 158 D CB 1.901 42.803 40.800 0.170 0.000 1.312 158 D HN 0.368 nan 8.370 nan 0.000 0.576 159 V N 2.219 122.023 119.914 -0.184 0.000 3.078 159 V HA -0.085 4.035 4.120 0.001 0.000 0.265 159 V C 1.463 177.592 176.094 0.058 0.000 1.122 159 V CA 1.122 63.356 62.300 -0.110 0.000 1.141 159 V CB -0.775 30.927 31.823 -0.201 0.000 0.735 159 V HN 0.505 nan 8.190 nan 0.000 0.498 160 H N -0.075 119.049 119.070 0.089 0.000 2.529 160 H HA 0.220 4.776 4.556 0.001 0.000 0.277 160 H C 0.833 176.280 175.328 0.198 0.000 0.999 160 H CA 0.533 56.675 56.048 0.158 0.000 1.256 160 H CB 0.043 29.823 29.762 0.030 0.000 1.402 160 H HN 0.525 nan 8.280 nan 0.000 0.566 161 Q N 0.816 120.705 119.800 0.148 0.000 2.261 161 Q HA 0.130 4.470 4.340 0.001 0.000 0.252 161 Q C -1.664 174.114 176.000 -0.370 0.000 0.915 161 Q CA -2.085 53.685 55.803 -0.054 0.000 0.915 161 Q CB 1.029 29.761 28.738 -0.010 0.000 1.204 161 Q HN 0.094 nan 8.270 nan 0.000 0.421 162 P HA -0.155 nan 4.420 nan 0.000 0.218 162 P C -0.316 176.810 177.300 -0.289 0.000 1.146 162 P CA 1.472 64.212 63.100 -0.601 0.000 0.813 162 P CB 0.397 31.915 31.700 -0.302 0.000 0.778 163 Q N -1.501 118.196 119.800 -0.172 0.000 2.607 163 Q HA 0.195 4.536 4.340 0.001 0.000 0.247 163 Q C -2.038 173.927 176.000 -0.058 0.000 1.033 163 Q CA -1.848 53.903 55.803 -0.086 0.000 0.769 163 Q CB 1.173 29.877 28.738 -0.058 0.000 1.169 163 Q HN 0.090 nan 8.270 nan 0.000 0.508 164 P HA -0.232 nan 4.420 nan 0.000 0.216 164 P C 0.851 178.147 177.300 -0.006 0.000 1.154 164 P CA 1.364 64.456 63.100 -0.014 0.000 0.865 164 P CB 0.346 32.044 31.700 -0.004 0.000 0.789 165 L N -3.315 117.901 121.223 -0.013 0.000 2.270 165 L HA 0.182 4.522 4.340 0.001 0.000 0.210 165 L C 1.444 178.308 176.870 -0.010 0.000 1.104 165 L CA 0.739 55.572 54.840 -0.011 0.000 0.804 165 L CB -0.740 41.311 42.059 -0.014 0.000 0.937 165 L HN 0.181 nan 8.230 nan 0.000 0.450 166 G N -0.539 108.253 108.800 -0.013 0.000 2.337 166 G HA2 0.058 4.019 3.960 0.001 0.000 0.197 166 G HA3 0.058 4.019 3.960 0.001 0.000 0.197 166 G C -1.174 173.717 174.900 -0.014 0.000 1.238 166 G CA -0.369 44.724 45.100 -0.012 0.000 1.119 166 G HN 0.269 nan 8.290 nan 0.000 0.514 167 A N -0.496 122.317 122.820 -0.012 0.000 2.267 167 A HA 0.815 5.135 4.320 0.001 0.000 0.315 167 A C 1.307 178.886 177.584 -0.009 0.000 1.297 167 A CA 1.288 53.318 52.037 -0.011 0.000 0.865 167 A CB 0.405 19.399 19.000 -0.010 0.000 1.165 167 A HN 2.888 nan 8.150 nan 0.000 0.513 168 G N 2.025 110.819 108.800 -0.009 0.000 2.157 168 G HA2 -0.152 3.809 3.960 0.001 0.000 0.248 168 G HA3 -0.152 3.809 3.960 0.001 0.000 0.248 168 G C 0.596 175.492 174.900 -0.007 0.000 0.979 168 G CA 0.578 45.674 45.100 -0.007 0.000 0.650 168 G HN 2.227 nan 8.290 nan 0.000 0.529 169 S N 0.026 115.721 115.700 -0.008 0.000 2.593 169 S HA 0.244 4.715 4.470 0.001 0.000 0.303 169 S C -0.643 173.953 174.600 -0.006 0.000 1.267 169 S CA 0.347 58.542 58.200 -0.009 0.000 1.047 169 S CB 1.119 64.313 63.200 -0.010 0.000 0.777 169 S HN 0.132 nan 8.310 nan 0.000 0.498 170 P HA 0.145 nan 4.420 nan 0.000 0.230 170 P C 0.224 177.522 177.300 -0.002 0.000 1.158 170 P CA 1.044 64.142 63.100 -0.004 0.000 0.769 170 P CB -0.155 31.543 31.700 -0.005 0.000 0.807 171 A N 0.921 123.738 122.820 -0.005 0.000 2.409 171 A HA 0.366 4.686 4.320 0.001 0.000 0.262 171 A C -2.235 175.350 177.584 0.001 0.000 1.113 171 A CA -1.303 50.732 52.037 -0.004 0.000 0.790 171 A CB -0.656 18.338 19.000 -0.010 0.000 1.046 171 A HN 0.010 nan 8.150 nan 0.000 0.496 172 P HA 0.299 nan 4.420 nan 0.000 0.270 172 P C -0.947 176.360 177.300 0.012 0.000 1.242 172 P CA 0.527 63.635 63.100 0.013 0.000 0.768 172 P CB 0.305 32.019 31.700 0.023 0.000 0.820 173 L N 5.681 126.910 121.223 0.010 0.000 2.354 173 L HA 0.596 4.936 4.340 0.001 0.000 0.269 173 L C -1.793 175.083 176.870 0.010 0.000 1.005 173 L CA -2.058 52.787 54.840 0.008 0.000 0.819 173 L CB 1.912 43.972 42.059 0.001 0.000 1.311 173 L HN 0.264 nan 8.230 nan 0.000 0.423 174 P HA 0.377 nan 4.420 nan 0.000 0.282 174 P C -0.790 176.525 177.300 0.024 0.000 1.249 174 P CA -0.430 62.677 63.100 0.012 0.000 0.806 174 P CB 1.575 33.279 31.700 0.007 0.000 0.984 175 A N 1.884 124.717 122.820 0.022 0.000 2.366 175 A HA 0.108 4.428 4.320 0.001 0.000 0.249 175 A C 1.032 178.651 177.584 0.059 0.000 1.084 175 A CA -0.230 51.825 52.037 0.030 0.000 0.794 175 A CB -0.080 18.918 19.000 -0.003 0.000 1.034 175 A HN 0.617 nan 8.150 nan 0.000 0.491 176 D N -0.019 120.446 120.400 0.108 0.000 2.323 176 D HA 0.312 4.953 4.640 0.001 0.000 0.209 176 D C 0.471 176.880 176.300 0.181 0.000 0.973 176 D CA 1.608 55.718 54.000 0.185 0.000 0.874 176 D CB 0.264 41.264 40.800 0.335 0.000 0.930 176 D HN 0.714 nan 8.370 nan 0.000 0.521 177 A N 0.193 123.037 122.820 0.040 0.000 2.599 177 A HA 0.600 4.921 4.320 0.001 0.000 0.294 177 A C -1.657 175.868 177.584 -0.098 0.000 1.055 177 A CA -0.639 51.393 52.037 -0.009 0.000 0.683 177 A CB 0.946 19.898 19.000 -0.081 0.000 1.278 177 A HN 0.034 nan 8.150 nan 0.000 0.412 178 L N 0.722 121.929 121.223 -0.028 0.000 2.354 178 L HA 0.846 5.187 4.340 0.001 0.000 0.264 178 L C -0.928 175.915 176.870 -0.045 0.000 1.008 178 L CA -1.188 53.625 54.840 -0.046 0.000 0.819 178 L CB 2.208 44.269 42.059 0.003 0.000 1.339 178 L HN 0.500 nan 8.230 nan 0.000 0.420 179 V N 0.667 120.540 119.914 -0.068 0.000 2.760 179 V HA 0.608 4.729 4.120 0.001 0.000 0.309 179 V C -0.746 175.302 176.094 -0.076 0.000 1.077 179 V CA -0.423 61.840 62.300 -0.061 0.000 0.910 179 V CB 2.134 33.909 31.823 -0.080 0.000 1.008 179 V HN 0.749 nan 8.190 nan 0.000 0.424 180 S N 2.608 118.266 115.700 -0.070 0.000 2.649 180 S HA 0.792 5.262 4.470 0.001 0.000 0.274 180 S C -0.877 173.667 174.600 -0.092 0.000 1.176 180 S CA 0.063 58.218 58.200 -0.075 0.000 0.988 180 S CB 1.311 64.474 63.200 -0.061 0.000 1.071 180 S HN 1.289 nan 8.310 nan 0.000 0.478 181 A N 3.166 125.933 122.820 -0.089 0.000 2.319 181 A HA 0.793 5.114 4.320 0.001 0.000 0.310 181 A C 0.012 177.614 177.584 0.030 0.000 1.152 181 A CA -0.539 51.402 52.037 -0.160 0.000 0.783 181 A CB -0.301 18.658 19.000 -0.069 0.000 1.184 181 A HN 1.390 nan 8.150 nan 0.000 0.474 182 F N 0.232 120.200 119.950 0.029 0.000 3.006 182 F HA -0.338 4.189 4.527 0.001 0.000 0.289 182 F C 1.698 177.532 175.800 0.057 0.000 0.772 182 F CA 0.768 58.794 58.000 0.043 0.000 1.162 182 F CB -1.734 37.317 39.000 0.084 0.000 1.382 182 F HN 0.689 nan 8.300 nan 0.000 0.406 183 C N 0.418 119.815 119.300 0.162 0.000 2.793 183 C HA 0.064 4.524 4.460 0.001 0.000 0.285 183 C C 2.649 177.699 174.990 0.100 0.000 1.325 183 C CA 1.078 60.145 59.018 0.083 0.000 1.694 183 C CB -1.133 26.597 27.740 -0.017 0.000 2.151 183 C HN 0.479 nan 8.230 nan 0.000 0.532 184 L N 2.142 123.412 121.223 0.078 0.000 1.976 184 L HA -0.215 4.125 4.340 0.001 0.000 0.223 184 L C 2.876 179.943 176.870 0.330 0.000 1.081 184 L CA 2.677 57.559 54.840 0.070 0.000 0.784 184 L CB -1.357 40.587 42.059 -0.192 0.000 0.896 184 L HN 0.603 nan 8.230 nan 0.000 0.438 185 E N 1.086 121.621 120.200 0.558 0.000 2.204 185 E HA -0.205 4.145 4.350 0.001 0.000 0.195 185 E C 1.893 178.702 176.600 0.349 0.000 0.990 185 E CA 1.484 58.178 56.400 0.489 0.000 0.821 185 E CB -0.224 29.687 29.700 0.351 0.000 0.750 185 E HN 0.490 nan 8.360 nan 0.000 0.477 186 A N 1.390 124.410 122.820 0.334 0.000 2.208 186 A HA 0.115 4.436 4.320 0.001 0.000 0.209 186 A C 1.984 179.827 177.584 0.430 0.000 1.161 186 A CA 0.870 53.146 52.037 0.399 0.000 0.782 186 A CB -0.079 19.163 19.000 0.405 0.000 0.816 186 A HN 0.299 nan 8.150 nan 0.000 0.477 187 V N -4.423 115.666 119.914 0.292 0.000 3.252 187 V HA 0.390 4.510 4.120 0.001 0.000 0.320 187 V C 0.022 176.308 176.094 0.320 0.000 1.459 187 V CA 0.024 62.479 62.300 0.259 0.000 1.095 187 V CB -0.100 31.690 31.823 -0.054 0.000 0.997 187 V HN 0.119 nan 8.190 nan 0.000 0.469 188 S N 3.330 119.208 115.700 0.295 0.000 2.454 188 S HA 0.583 5.054 4.470 0.001 0.000 0.306 188 S C -1.808 172.913 174.600 0.202 0.000 1.100 188 S CA -0.726 57.633 58.200 0.265 0.000 1.087 188 S CB 2.157 65.547 63.200 0.317 0.000 1.019 188 S HN 0.401 nan 8.310 nan 0.000 0.480 189 P HA 0.077 nan 4.420 nan 0.000 0.240 189 P C -0.479 176.875 177.300 0.091 0.000 1.190 189 P CA 0.643 63.806 63.100 0.104 0.000 0.781 189 P CB -0.089 31.650 31.700 0.064 0.000 0.931 190 D N -3.038 117.422 120.400 0.099 0.000 2.692 190 D HA 0.101 4.741 4.640 0.001 0.000 0.290 190 D C 0.816 177.173 176.300 0.096 0.000 1.281 190 D CA -0.871 53.173 54.000 0.074 0.000 0.804 190 D CB 0.203 41.034 40.800 0.052 0.000 1.331 190 D HN -0.279 nan 8.370 nan 0.000 0.432 191 L N 0.132 121.386 121.223 0.053 0.000 1.989 191 L HA -0.169 4.171 4.340 0.001 0.000 0.211 191 L C 2.347 179.299 176.870 0.136 0.000 1.071 191 L CA 2.226 57.101 54.840 0.058 0.000 0.749 191 L CB -0.528 41.529 42.059 -0.002 0.000 0.890 191 L HN 0.717 nan 8.230 nan 0.000 0.431 192 A N -1.345 121.526 122.820 0.085 0.000 1.908 192 A HA -0.280 4.040 4.320 0.001 0.000 0.218 192 A C 2.465 180.094 177.584 0.075 0.000 1.181 192 A CA 2.193 54.273 52.037 0.071 0.000 0.627 192 A CB -0.913 18.112 19.000 0.042 0.000 0.818 192 A HN 0.511 nan 8.150 nan 0.000 0.445 193 S N -1.824 113.926 115.700 0.085 0.000 2.402 193 S HA -0.137 4.334 4.470 0.001 0.000 0.229 193 S C 1.710 176.371 174.600 0.102 0.000 1.021 193 S CA 1.409 59.650 58.200 0.068 0.000 0.974 193 S CB -0.540 62.703 63.200 0.071 0.000 0.800 193 S HN 0.578 nan 8.310 nan 0.000 0.484 194 F N 2.265 122.221 119.950 0.010 0.000 2.102 194 F HA -0.069 4.459 4.527 0.001 0.000 0.298 194 F C 2.432 178.219 175.800 -0.022 0.000 1.105 194 F CA 2.130 60.138 58.000 0.013 0.000 1.239 194 F CB -0.739 38.276 39.000 0.025 0.000 0.991 194 F HN 0.249 nan 8.300 nan 0.000 0.474 195 Q N 0.860 120.753 119.800 0.156 0.000 2.096 195 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 195 Q C 2.274 178.205 176.000 -0.115 0.000 0.982 195 Q CA 1.966 57.787 55.803 0.031 0.000 0.850 195 Q CB -0.296 28.491 28.738 0.082 0.000 0.901 195 Q HN 0.407 nan 8.270 nan 0.000 0.422 196 R N -0.620 119.790 120.500 -0.151 0.000 2.066 196 R HA -0.023 4.318 4.340 0.001 0.000 0.232 196 R C 2.292 178.193 176.300 -0.665 0.000 1.131 196 R CA 1.102 56.998 56.100 -0.341 0.000 0.955 196 R CB -0.578 29.543 30.300 -0.299 0.000 0.851 196 R HN 0.344 nan 8.270 nan 0.000 0.432 197 A N 1.453 123.987 122.820 -0.477 0.000 1.940 197 A HA -0.178 4.143 4.320 0.001 0.000 0.219 197 A C 2.105 179.523 177.584 -0.278 0.000 1.176 197 A CA 1.186 52.998 52.037 -0.376 0.000 0.631 197 A CB -0.446 18.419 19.000 -0.225 0.000 0.814 197 A HN 0.242 nan 8.150 nan 0.000 0.446 198 L N -0.012 121.014 121.223 -0.328 0.000 2.056 198 L HA -0.132 4.209 4.340 0.001 0.000 0.207 198 L C 1.679 178.515 176.870 -0.056 0.000 1.078 198 L CA 2.456 57.163 54.840 -0.223 0.000 0.749 198 L CB -0.678 41.208 42.059 -0.287 0.000 0.901 198 L HN 0.321 nan 8.230 nan 0.000 0.433 199 D N -0.964 119.396 120.400 -0.066 0.000 2.104 199 D HA -0.224 4.416 4.640 0.001 0.000 0.194 199 D C 2.000 178.369 176.300 0.115 0.000 0.994 199 D CA 1.863 55.881 54.000 0.029 0.000 0.830 199 D CB -0.317 40.500 40.800 0.029 0.000 0.959 199 D HN 0.599 nan 8.370 nan 0.000 0.452 200 H N 0.527 119.586 119.070 -0.017 0.000 2.265 200 H HA -0.105 4.452 4.556 0.001 0.000 0.295 200 H C 2.451 177.767 175.328 -0.019 0.000 1.084 200 H CA 1.260 57.297 56.048 -0.017 0.000 1.261 200 H CB -0.164 29.586 29.762 -0.021 0.000 1.360 200 H HN 0.232 nan 8.280 nan 0.000 0.487 201 I N -0.800 119.834 120.570 0.107 0.000 2.614 201 I HA -0.124 4.046 4.170 0.001 0.000 0.258 201 I C 1.790 177.945 176.117 0.063 0.000 1.189 201 I CA 1.292 62.622 61.300 0.050 0.000 1.462 201 I CB -0.320 37.681 38.000 0.002 0.000 1.092 201 I HN 0.040 nan 8.210 nan 0.000 0.442 202 T N 1.337 115.945 114.554 0.089 0.000 2.915 202 T HA -0.134 4.216 4.350 0.001 0.000 0.269 202 T C 1.974 176.689 174.700 0.026 0.000 1.071 202 T CA 2.076 64.236 62.100 0.101 0.000 1.132 202 T CB -0.578 68.347 68.868 0.094 0.000 0.878 202 T HN 0.722 nan 8.240 nan 0.000 0.479 203 T N 1.197 115.765 114.554 0.024 0.000 2.929 203 T HA 0.033 4.384 4.350 0.001 0.000 0.271 203 T C 1.793 176.492 174.700 -0.001 0.000 1.085 203 T CA 0.708 62.809 62.100 0.001 0.000 1.125 203 T CB -0.651 68.218 68.868 0.002 0.000 0.874 203 T HN 0.354 nan 8.240 nan 0.000 0.494 204 L N -0.255 120.975 121.223 0.010 0.000 2.552 204 L HA 0.347 4.687 4.340 0.001 0.000 0.227 204 L C 0.721 177.597 176.870 0.010 0.000 1.146 204 L CA -0.129 54.715 54.840 0.006 0.000 0.858 204 L CB -0.329 41.733 42.059 0.005 0.000 0.969 204 L HN 0.277 nan 8.230 nan 0.000 0.451 205 L N 0.363 121.594 121.223 0.014 0.000 2.317 205 L HA 0.345 4.685 4.340 0.001 0.000 0.281 205 L C 0.422 177.288 176.870 -0.006 0.000 1.024 205 L CA -0.351 54.500 54.840 0.018 0.000 0.810 205 L CB 1.204 43.295 42.059 0.054 0.000 1.240 205 L HN 0.018 nan 8.230 nan 0.000 0.427 206 R N 5.552 126.055 120.500 0.005 0.000 2.537 206 R HA 0.283 4.623 4.340 0.001 0.000 0.280 206 R C -2.270 174.011 176.300 -0.031 0.000 1.058 206 R CA -1.219 54.879 56.100 -0.005 0.000 1.057 206 R CB 0.476 30.788 30.300 0.020 0.000 0.973 206 R HN 0.478 nan 8.270 nan 0.000 0.438 207 P HA -0.008 nan 4.420 nan 0.000 0.265 207 P C 0.207 177.466 177.300 -0.069 0.000 1.187 207 P CA 1.249 64.304 63.100 -0.075 0.000 0.766 207 P CB 0.727 32.390 31.700 -0.063 0.000 0.820 208 G N 1.514 110.253 108.800 -0.101 0.000 2.234 208 G HA2 -0.195 3.766 3.960 0.001 0.000 0.260 208 G HA3 -0.195 3.766 3.960 0.001 0.000 0.260 208 G C 0.713 175.496 174.900 -0.195 0.000 0.987 208 G CA -0.033 44.998 45.100 -0.117 0.000 0.625 208 G HN 0.891 nan 8.290 nan 0.000 0.532 209 G N -0.736 107.987 108.800 -0.128 0.000 2.683 209 G HA2 0.500 4.460 3.960 0.001 0.000 0.260 209 G HA3 0.500 4.460 3.960 0.001 0.000 0.260 209 G C -0.306 174.481 174.900 -0.188 0.000 1.238 209 G CA -0.152 44.893 45.100 -0.092 0.000 0.934 209 G HN 0.465 nan 8.290 nan 0.000 0.534 210 H N -1.146 118.051 119.070 0.210 0.000 2.569 210 H HA 0.486 5.043 4.556 0.001 0.000 0.357 210 H C -0.962 174.480 175.328 0.191 0.000 1.153 210 H CA -0.508 55.698 56.048 0.263 0.000 1.193 210 H CB 2.201 32.155 29.762 0.319 0.000 1.602 210 H HN 0.338 nan 8.280 nan 0.000 0.523 211 L N 3.155 124.574 121.223 0.326 0.000 2.381 211 L HA 0.379 4.720 4.340 0.001 0.000 0.274 211 L C -1.536 175.379 176.870 0.075 0.000 0.988 211 L CA -0.433 54.479 54.840 0.120 0.000 0.824 211 L CB 1.103 43.130 42.059 -0.054 0.000 1.263 211 L HN 0.454 nan 8.230 nan 0.000 0.410 212 L N 6.313 127.551 121.223 0.025 0.000 2.301 212 L HA 0.470 4.810 4.340 0.001 0.000 0.278 212 L C -0.972 175.913 176.870 0.024 0.000 1.022 212 L CA -0.608 54.255 54.840 0.038 0.000 0.854 212 L CB 1.501 43.599 42.059 0.065 0.000 1.226 212 L HN 0.525 nan 8.230 nan 0.000 0.429 213 L N 5.025 126.234 121.223 -0.023 0.000 2.296 213 L HA 0.619 4.960 4.340 0.001 0.000 0.286 213 L C -0.610 176.286 176.870 0.043 0.000 1.023 213 L CA 0.050 54.903 54.840 0.021 0.000 0.812 213 L CB 1.461 43.558 42.059 0.063 0.000 1.223 213 L HN 0.377 nan 8.230 nan 0.000 0.421 214 I N 4.217 124.691 120.570 -0.160 0.000 2.569 214 I HA 0.862 5.032 4.170 0.001 0.000 0.296 214 I C 0.309 175.789 176.117 -1.061 0.000 1.028 214 I CA -0.305 60.684 61.300 -0.519 0.000 1.082 214 I CB 2.083 39.858 38.000 -0.373 0.000 1.264 214 I HN 0.725 nan 8.210 nan 0.000 0.429 215 G N 3.031 110.760 108.800 -1.785 0.000 2.600 215 G HA2 0.682 4.642 3.960 0.001 0.000 0.293 215 G HA3 0.682 4.642 3.960 0.001 0.000 0.293 215 G C -1.929 172.673 174.900 -0.497 0.000 1.408 215 G CA -0.602 43.772 45.100 -1.211 0.000 0.782 215 G HN 0.724 nan 8.290 nan 0.000 0.482 216 A N -0.103 122.853 122.820 0.227 0.000 2.320 216 A HA 0.711 5.032 4.320 0.001 0.000 0.287 216 A C -0.069 177.694 177.584 0.299 0.000 1.181 216 A CA -0.299 51.922 52.037 0.306 0.000 0.831 216 A CB 0.158 19.296 19.000 0.231 0.000 1.102 216 A HN 0.619 nan 8.150 nan 0.000 0.513 217 L N 2.443 123.818 121.223 0.253 0.000 2.292 217 L HA 0.332 4.672 4.340 0.001 0.000 0.284 217 L C 0.187 177.103 176.870 0.077 0.000 1.065 217 L CA -0.418 54.539 54.840 0.195 0.000 0.806 217 L CB 0.800 42.968 42.059 0.181 0.000 1.175 217 L HN 0.821 nan 8.230 nan 0.000 0.431 218 E N 0.904 121.129 120.200 0.042 0.000 2.360 218 E HA -0.251 4.099 4.350 0.001 0.000 0.238 218 E C -0.135 176.468 176.600 0.005 0.000 1.186 218 E CA 0.804 57.211 56.400 0.012 0.000 0.719 218 E CB -1.180 28.519 29.700 -0.001 0.000 1.236 218 E HN 0.744 nan 8.360 nan 0.000 0.386 219 E N 0.172 120.383 120.200 0.018 0.000 2.214 219 E HA 0.393 4.743 4.350 0.001 0.000 0.274 219 E C 0.802 177.420 176.600 0.031 0.000 0.977 219 E CA 0.402 56.789 56.400 -0.022 0.000 0.827 219 E CB 0.894 30.578 29.700 -0.028 0.000 1.130 219 E HN 0.095 nan 8.360 nan 0.000 0.394 220 S N 3.884 119.600 115.700 0.026 0.000 2.549 220 S HA 0.207 4.677 4.470 0.001 0.000 0.225 220 S C -0.073 174.706 174.600 0.299 0.000 1.039 220 S CA -0.710 57.590 58.200 0.167 0.000 0.942 220 S CB 0.145 63.479 63.200 0.224 0.000 0.881 220 S HN 0.615 nan 8.310 nan 0.000 0.503 221 W N 0.322 121.698 121.300 0.128 0.000 3.066 221 W HA 0.668 5.328 4.660 0.001 0.000 0.330 221 W C -2.059 174.596 176.519 0.228 0.000 1.253 221 W CA -1.686 55.741 57.345 0.136 0.000 1.187 221 W CB 0.164 29.651 29.460 0.045 0.000 1.434 221 W HN 0.187 nan 8.180 nan 0.000 0.572 222 Y N -0.162 120.280 120.300 0.237 0.000 2.609 222 Y HA 0.777 5.328 4.550 0.001 0.000 0.336 222 Y C -1.778 174.294 175.900 0.286 0.000 1.129 222 Y CA -1.691 56.458 58.100 0.081 0.000 1.040 222 Y CB 1.250 39.700 38.460 -0.016 0.000 1.310 222 Y HN 0.389 nan 8.280 nan 0.000 0.460 223 L N 2.668 124.029 121.223 0.230 0.000 2.334 223 L HA 0.925 5.266 4.340 0.001 0.000 0.272 223 L C -0.259 176.624 176.870 0.022 0.000 1.020 223 L CA -1.262 53.616 54.840 0.063 0.000 0.812 223 L CB 2.107 44.255 42.059 0.147 0.000 1.264 223 L HN 0.949 nan 8.230 nan 0.000 0.439 224 A N 1.697 124.451 122.820 -0.110 0.000 3.409 224 A HA 0.633 4.954 4.320 0.001 0.000 0.282 224 A C 0.255 177.724 177.584 -0.192 0.000 1.064 224 A CA 0.145 52.060 52.037 -0.204 0.000 0.889 224 A CB 0.162 18.804 19.000 -0.597 0.000 1.251 224 A HN 1.029 nan 8.150 nan 0.000 0.538 225 G N 0.885 109.630 108.800 -0.093 0.000 2.509 225 G HA2 -0.250 3.711 3.960 0.001 0.000 0.256 225 G HA3 -0.250 3.711 3.960 0.001 0.000 0.256 225 G C 0.654 175.524 174.900 -0.049 0.000 1.152 225 G CA 0.342 45.406 45.100 -0.060 0.000 0.951 225 G HN 0.441 nan 8.290 nan 0.000 0.559 226 E N 1.374 121.552 120.200 -0.037 0.000 2.338 226 E HA 0.252 4.603 4.350 0.001 0.000 0.197 226 E C 1.686 178.260 176.600 -0.044 0.000 1.007 226 E CA 1.040 57.422 56.400 -0.030 0.000 0.849 226 E CB -0.472 29.221 29.700 -0.012 0.000 0.774 226 E HN 1.050 nan 8.360 nan 0.000 0.506 227 A N 1.713 124.497 122.820 -0.059 0.000 2.388 227 A HA 0.346 4.666 4.320 0.001 0.000 0.257 227 A C 0.368 177.872 177.584 -0.133 0.000 1.095 227 A CA -0.263 51.723 52.037 -0.086 0.000 0.791 227 A CB 0.552 19.512 19.000 -0.066 0.000 1.029 227 A HN -0.047 nan 8.150 nan 0.000 0.489 228 R N 3.322 123.733 120.500 -0.148 0.000 2.473 228 R HA 0.380 4.720 4.340 0.001 0.000 0.303 228 R C -1.845 174.344 176.300 -0.185 0.000 1.002 228 R CA -0.488 55.529 56.100 -0.138 0.000 0.884 228 R CB 0.669 30.907 30.300 -0.104 0.000 1.173 228 R HN 0.608 nan 8.270 nan 0.000 0.464 229 L N 2.906 123.948 121.223 -0.301 0.000 2.334 229 L HA 0.495 4.835 4.340 0.001 0.000 0.275 229 L C 0.636 177.505 176.870 -0.001 0.000 1.036 229 L CA -0.564 54.107 54.840 -0.282 0.000 0.807 229 L CB 1.462 43.177 42.059 -0.574 0.000 1.231 229 L HN 0.468 nan 8.230 nan 0.000 0.438 230 T N 2.215 116.805 114.554 0.059 0.000 2.845 230 T HA 0.607 4.957 4.350 0.001 0.000 0.288 230 T C 0.063 174.894 174.700 0.218 0.000 0.980 230 T CA -0.247 61.945 62.100 0.153 0.000 1.071 230 T CB 1.514 70.446 68.868 0.106 0.000 0.941 230 T HN 0.304 nan 8.240 nan 0.000 0.487 231 V N 3.068 123.129 119.914 0.245 0.000 2.823 231 V HA 0.495 4.615 4.120 0.001 0.000 0.312 231 V C -0.154 176.047 176.094 0.178 0.000 1.072 231 V CA -0.990 61.460 62.300 0.250 0.000 0.937 231 V CB 2.226 34.216 31.823 0.279 0.000 1.013 231 V HN 0.640 nan 8.190 nan 0.000 0.430 232 V N 6.103 126.113 119.914 0.160 0.000 2.432 232 V HA 0.450 4.571 4.120 0.001 0.000 0.271 232 V C -2.085 174.037 176.094 0.047 0.000 1.046 232 V CA -1.792 60.564 62.300 0.093 0.000 0.945 232 V CB 1.712 33.583 31.823 0.080 0.000 0.992 232 V HN 0.834 nan 8.190 nan 0.000 0.471 233 P HA 0.258 nan 4.420 nan 0.000 0.287 233 P C -0.707 176.561 177.300 -0.054 0.000 1.307 233 P CA 0.098 63.202 63.100 0.006 0.000 0.777 233 P CB 1.228 32.941 31.700 0.021 0.000 0.883 234 V N 1.381 121.242 119.914 -0.089 0.000 2.919 234 V HA 0.836 4.957 4.120 0.001 0.000 0.316 234 V C 0.121 176.139 176.094 -0.127 0.000 1.077 234 V CA -0.963 61.227 62.300 -0.183 0.000 0.977 234 V CB 1.675 33.256 31.823 -0.403 0.000 1.039 234 V HN 0.606 nan 8.190 nan 0.000 0.441 235 S N 0.405 116.011 115.700 -0.157 0.000 2.718 235 S HA 0.464 4.935 4.470 0.001 0.000 0.300 235 S C 0.777 175.266 174.600 -0.185 0.000 1.117 235 S CA 0.116 58.245 58.200 -0.118 0.000 1.002 235 S CB 1.686 64.834 63.200 -0.088 0.000 1.092 235 S HN 0.992 nan 8.310 nan 0.000 0.542 236 E N 0.411 120.530 120.200 -0.135 0.000 2.058 236 E HA -0.225 4.125 4.350 0.001 0.000 0.194 236 E C 1.470 177.966 176.600 -0.174 0.000 0.997 236 E CA 1.479 57.776 56.400 -0.170 0.000 0.801 236 E CB -0.169 29.496 29.700 -0.059 0.000 0.746 236 E HN 0.746 nan 8.360 nan 0.000 0.450 237 E N 0.645 120.775 120.200 -0.116 0.000 2.110 237 E HA -0.169 4.182 4.350 0.001 0.000 0.193 237 E C 1.799 178.331 176.600 -0.114 0.000 0.988 237 E CA 1.232 57.574 56.400 -0.096 0.000 0.804 237 E CB 0.028 29.689 29.700 -0.064 0.000 0.745 237 E HN 0.319 nan 8.360 nan 0.000 0.458 238 E N -0.645 119.471 120.200 -0.140 0.000 2.110 238 E HA -0.148 4.202 4.350 0.001 0.000 0.193 238 E C 1.999 178.496 176.600 -0.171 0.000 0.988 238 E CA 1.080 57.392 56.400 -0.148 0.000 0.804 238 E CB 0.093 29.684 29.700 -0.181 0.000 0.745 238 E HN 0.094 nan 8.360 nan 0.000 0.458 239 V N 1.007 120.758 119.914 -0.272 0.000 2.307 239 V HA -0.239 3.882 4.120 0.001 0.000 0.245 239 V C 2.421 178.422 176.094 -0.156 0.000 1.045 239 V CA 1.680 63.811 62.300 -0.281 0.000 1.024 239 V CB -0.453 30.950 31.823 -0.700 0.000 0.651 239 V HN 0.218 nan 8.190 nan 0.000 0.449 240 R N 0.225 120.625 120.500 -0.166 0.000 2.094 240 R HA -0.228 4.112 4.340 0.001 0.000 0.239 240 R C 2.294 178.562 176.300 -0.053 0.000 1.137 240 R CA 2.305 58.342 56.100 -0.104 0.000 0.943 240 R CB -0.277 29.969 30.300 -0.089 0.000 0.850 240 R HN 0.643 nan 8.270 nan 0.000 0.433 241 E N -0.276 119.898 120.200 -0.045 0.000 2.110 241 E HA -0.177 4.174 4.350 0.001 0.000 0.193 241 E C 1.934 178.544 176.600 0.017 0.000 0.988 241 E CA 1.070 57.461 56.400 -0.015 0.000 0.804 241 E CB -0.106 29.582 29.700 -0.020 0.000 0.745 241 E HN 0.465 nan 8.360 nan 0.000 0.458 242 A N 1.311 124.153 122.820 0.036 0.000 1.898 242 A HA -0.135 4.186 4.320 0.001 0.000 0.216 242 A C 2.208 179.843 177.584 0.085 0.000 1.181 242 A CA 0.934 53.029 52.037 0.097 0.000 0.620 242 A CB -0.582 18.559 19.000 0.236 0.000 0.819 242 A HN 0.115 nan 8.150 nan 0.000 0.442 243 L N -0.640 120.611 121.223 0.047 0.000 2.046 243 L HA -0.172 4.168 4.340 0.001 0.000 0.208 243 L C 2.547 179.514 176.870 0.162 0.000 1.077 243 L CA 1.109 55.979 54.840 0.050 0.000 0.747 243 L CB -0.583 41.421 42.059 -0.091 0.000 0.896 243 L HN 0.242 nan 8.230 nan 0.000 0.432 244 V N -0.122 119.840 119.914 0.079 0.000 2.287 244 V HA -0.306 3.814 4.120 0.001 0.000 0.248 244 V C 2.572 178.705 176.094 0.064 0.000 1.053 244 V CA 1.845 64.184 62.300 0.066 0.000 1.027 244 V CB -0.562 31.275 31.823 0.023 0.000 0.646 244 V HN 0.404 nan 8.190 nan 0.000 0.447 245 R N -0.313 120.222 120.500 0.058 0.000 2.189 245 R HA -0.063 4.277 4.340 0.001 0.000 0.223 245 R C 2.175 178.505 176.300 0.049 0.000 1.092 245 R CA 1.275 57.401 56.100 0.043 0.000 0.989 245 R CB -0.265 30.059 30.300 0.039 0.000 0.876 245 R HN 0.380 nan 8.270 nan 0.000 0.457 246 S N -0.798 114.962 115.700 0.100 0.000 2.593 246 S HA 0.131 4.601 4.470 0.001 0.000 0.217 246 S C 0.916 175.495 174.600 -0.034 0.000 0.966 246 S CA 0.649 58.902 58.200 0.090 0.000 0.914 246 S CB 1.016 64.354 63.200 0.229 0.000 0.776 246 S HN 0.648 nan 8.310 nan 0.000 0.523 247 G N 0.581 109.364 108.800 -0.028 0.000 2.131 247 G HA2 -0.220 3.740 3.960 0.001 0.000 0.201 247 G HA3 -0.220 3.740 3.960 0.001 0.000 0.201 247 G C -0.299 174.468 174.900 -0.221 0.000 1.000 247 G CA -0.482 44.533 45.100 -0.141 0.000 0.680 247 G HN 0.468 nan 8.290 nan 0.000 0.514 248 Y N -0.385 119.892 120.300 -0.038 0.000 2.496 248 Y HA 0.712 5.262 4.550 0.001 0.000 0.331 248 Y C 0.608 176.472 175.900 -0.061 0.000 1.140 248 Y CA -1.033 57.039 58.100 -0.048 0.000 1.166 248 Y CB 1.394 39.830 38.460 -0.040 0.000 1.249 248 Y HN -0.064 nan 8.280 nan 0.000 0.479 249 K N 2.168 122.634 120.400 0.109 0.000 2.293 249 K HA 0.362 4.682 4.320 0.001 0.000 0.267 249 K C -1.477 175.097 176.600 -0.043 0.000 1.010 249 K CA -0.449 55.840 56.287 0.003 0.000 0.875 249 K CB 1.032 33.506 32.500 -0.044 0.000 1.106 249 K HN 0.559 nan 8.250 nan 0.000 0.450 250 V N 7.086 126.960 119.914 -0.067 0.000 2.403 250 V HA 0.079 4.199 4.120 0.001 0.000 0.265 250 V C 1.577 177.547 176.094 -0.206 0.000 1.034 250 V CA -0.111 62.114 62.300 -0.125 0.000 1.036 250 V CB 0.460 32.225 31.823 -0.096 0.000 1.032 250 V HN 0.620 nan 8.190 nan 0.000 0.478 251 R N 2.455 122.730 120.500 -0.376 0.000 2.153 251 R HA 0.142 4.482 4.340 0.001 0.000 0.218 251 R C 0.257 176.356 176.300 -0.335 0.000 1.072 251 R CA 0.466 56.214 56.100 -0.588 0.000 0.990 251 R CB -0.045 29.355 30.300 -1.500 0.000 0.889 251 R HN 0.812 nan 8.270 nan 0.000 0.452 252 D N -1.064 119.250 120.400 -0.143 0.000 2.769 252 D HA 0.332 4.972 4.640 0.001 0.000 0.219 252 D C -1.988 174.303 176.300 -0.014 0.000 1.245 252 D CA -0.577 53.450 54.000 0.046 0.000 0.801 252 D CB 1.175 42.167 40.800 0.320 0.000 1.598 252 D HN -0.171 nan 8.370 nan 0.000 0.485 253 L N 2.658 123.908 121.223 0.046 0.000 2.505 253 L HA 0.657 4.997 4.340 0.001 0.000 0.266 253 L C -1.336 175.646 176.870 0.186 0.000 0.954 253 L CA -0.145 54.722 54.840 0.044 0.000 0.852 253 L CB 1.706 43.764 42.059 -0.001 0.000 1.282 253 L HN 0.559 nan 8.230 nan 0.000 0.403 254 R N 2.420 123.116 120.500 0.327 0.000 2.808 254 R HA 0.866 5.207 4.340 0.001 0.000 0.272 254 R C -1.166 175.436 176.300 0.503 0.000 0.995 254 R CA -0.998 55.370 56.100 0.446 0.000 0.917 254 R CB 2.393 33.069 30.300 0.627 0.000 1.217 254 R HN 0.520 nan 8.270 nan 0.000 0.471 255 T N 1.237 116.022 114.554 0.385 0.000 2.886 255 T HA 0.297 4.648 4.350 0.001 0.000 0.292 255 T C -1.787 172.892 174.700 -0.035 0.000 1.012 255 T CA -0.564 61.669 62.100 0.220 0.000 0.982 255 T CB 1.033 69.966 68.868 0.108 0.000 1.018 255 T HN 0.438 nan 8.240 nan 0.000 0.451 256 Y N 3.724 123.712 120.300 -0.520 0.000 2.328 256 Y HA 0.644 5.195 4.550 0.001 0.000 0.337 256 Y C -0.773 174.855 175.900 -0.453 0.000 0.966 256 Y CA -1.150 56.405 58.100 -0.909 0.000 1.136 256 Y CB 0.525 37.842 38.460 -1.905 0.000 1.170 256 Y HN 0.582 nan 8.280 nan 0.000 0.470 257 I N 7.365 127.456 120.570 -0.798 0.000 2.371 257 I HA 0.126 4.297 4.170 0.001 0.000 0.290 257 I C -0.066 175.657 176.117 -0.658 0.000 1.028 257 I CA -0.506 60.479 61.300 -0.525 0.000 1.345 257 I CB 0.963 38.748 38.000 -0.360 0.000 1.407 257 I HN 0.654 nan 8.210 nan 0.000 0.501 258 M N 10.865 130.274 119.600 -0.317 0.000 2.364 258 M HA 0.168 4.648 4.480 0.001 0.000 0.342 258 M C -2.111 174.044 176.300 -0.242 0.000 1.601 258 M CA -1.656 53.523 55.300 -0.201 0.000 1.156 258 M CB -0.151 32.388 32.600 -0.102 0.000 1.912 258 M HN 0.234 nan 8.290 nan 0.000 0.460 259 P HA 0.139 nan 4.420 nan 0.000 0.274 259 P C -0.178 176.987 177.300 -0.226 0.000 1.246 259 P CA -0.087 62.856 63.100 -0.261 0.000 0.795 259 P CB 0.520 32.039 31.700 -0.302 0.000 1.006 260 A N 1.727 124.485 122.820 -0.102 0.000 1.948 260 A HA -0.230 4.090 4.320 0.001 0.000 0.220 260 A C 1.965 179.539 177.584 -0.017 0.000 1.177 260 A CA 1.795 53.807 52.037 -0.042 0.000 0.636 260 A CB -1.807 17.200 19.000 0.012 0.000 0.815 260 A HN 0.814 nan 8.150 nan 0.000 0.449 261 H N -2.300 116.752 119.070 -0.030 0.000 2.559 261 H HA 0.137 4.693 4.556 0.001 0.000 0.273 261 H C 0.795 176.105 175.328 -0.030 0.000 1.000 261 H CA 0.895 56.927 56.048 -0.026 0.000 1.195 261 H CB -0.162 29.587 29.762 -0.021 0.000 1.368 261 H HN 0.350 nan 8.280 nan 0.000 0.592 262 L N 0.863 121.933 121.223 -0.254 0.000 2.808 262 L HA 0.204 4.545 4.340 0.001 0.000 0.246 262 L C 0.285 177.073 176.870 -0.137 0.000 1.153 262 L CA 0.250 54.975 54.840 -0.191 0.000 0.956 262 L CB 0.382 42.296 42.059 -0.241 0.000 1.270 262 L HN 0.143 nan 8.230 nan 0.000 0.528 263 Q N 0.406 120.142 119.800 -0.106 0.000 2.406 263 Q HA 0.330 4.670 4.340 0.001 0.000 0.242 263 Q C 0.480 176.448 176.000 -0.053 0.000 1.036 263 Q CA -0.137 55.615 55.803 -0.085 0.000 0.904 263 Q CB 0.807 29.505 28.738 -0.067 0.000 1.244 263 Q HN 0.323 nan 8.270 nan 0.000 0.478 264 T N -2.273 112.243 114.554 -0.063 0.000 2.855 264 T HA 0.502 4.853 4.350 0.001 0.000 0.275 264 T C 1.008 175.709 174.700 0.003 0.000 1.022 264 T CA -0.350 61.732 62.100 -0.030 0.000 0.977 264 T CB 0.997 69.837 68.868 -0.047 0.000 1.559 264 T HN 0.439 nan 8.240 nan 0.000 0.600 265 G N 0.020 108.845 108.800 0.042 0.000 3.371 265 G HA2 0.291 4.251 3.960 0.001 0.000 0.248 265 G HA3 0.291 4.251 3.960 0.001 0.000 0.248 265 G C 1.116 176.137 174.900 0.203 0.000 1.161 265 G CA 0.315 45.496 45.100 0.136 0.000 0.796 265 G HN 0.920 nan 8.290 nan 0.000 0.539 266 V N -1.618 118.332 119.914 0.060 0.000 3.406 266 V HA 0.294 4.414 4.120 0.001 0.000 0.263 266 V C 0.215 176.260 176.094 -0.082 0.000 1.172 266 V CA 0.791 63.128 62.300 0.061 0.000 1.140 266 V CB -0.532 31.272 31.823 -0.031 0.000 0.784 266 V HN 0.349 nan 8.190 nan 0.000 0.467 267 D N -0.770 119.332 120.400 -0.496 0.000 2.809 267 D HA 0.202 4.843 4.640 0.001 0.000 0.336 267 D C -0.991 174.622 176.300 -1.146 0.000 1.367 267 D CA 0.214 53.464 54.000 -1.249 0.000 0.815 267 D CB 0.020 40.481 40.800 -0.565 0.000 1.381 267 D HN 0.164 nan 8.370 nan 0.000 0.471 268 D N -0.214 119.517 120.400 -1.115 0.000 2.804 268 D HA 0.211 4.851 4.640 0.001 0.000 0.308 268 D C -0.241 175.878 176.300 -0.301 0.000 1.371 268 D CA -0.436 53.259 54.000 -0.507 0.000 0.823 268 D CB -0.057 40.569 40.800 -0.289 0.000 1.126 268 D HN 0.285 nan 8.370 nan 0.000 0.467 269 V N 1.091 120.830 119.914 -0.290 0.000 2.740 269 V HA 0.043 4.163 4.120 0.001 0.000 0.303 269 V C 0.931 176.959 176.094 -0.110 0.000 1.054 269 V CA 0.273 62.476 62.300 -0.163 0.000 1.106 269 V CB 1.169 32.898 31.823 -0.157 0.000 0.957 269 V HN 0.084 nan 8.190 nan 0.000 0.486 270 K N 4.602 124.965 120.400 -0.061 0.000 2.335 270 K HA 0.374 4.695 4.320 0.001 0.000 0.195 270 K C 0.506 177.073 176.600 -0.055 0.000 1.058 270 K CA 0.961 57.214 56.287 -0.058 0.000 0.988 270 K CB 0.776 33.251 32.500 -0.041 0.000 0.880 270 K HN 0.848 nan 8.250 nan 0.000 0.513 271 G N -0.121 108.674 108.800 -0.008 0.000 2.550 271 G HA2 0.454 4.415 3.960 0.001 0.000 0.293 271 G HA3 0.454 4.415 3.960 0.001 0.000 0.293 271 G C -1.713 173.247 174.900 0.101 0.000 1.402 271 G CA -0.537 44.567 45.100 0.008 0.000 0.784 271 G HN -0.158 nan 8.290 nan 0.000 0.482 272 V N 0.569 120.550 119.914 0.112 0.000 2.588 272 V HA 0.718 4.839 4.120 0.001 0.000 0.304 272 V C -0.755 175.483 176.094 0.239 0.000 1.042 272 V CA -0.663 61.738 62.300 0.169 0.000 0.877 272 V CB 1.220 33.174 31.823 0.218 0.000 0.996 272 V HN 0.861 nan 8.190 nan 0.000 0.425 273 F N 3.781 123.872 119.950 0.236 0.000 2.507 273 F HA 0.895 5.422 4.527 0.000 0.000 0.327 273 F C -1.291 174.723 175.800 0.356 0.000 1.068 273 F CA -1.756 56.412 58.000 0.279 0.000 0.965 273 F CB 1.530 40.611 39.000 0.135 0.000 1.192 273 F HN 0.386 nan 8.300 nan 0.000 0.476 274 F N 2.497 122.744 119.950 0.495 0.000 2.518 274 F HA 0.832 5.359 4.527 0.000 0.000 0.323 274 F C -1.426 174.569 175.800 0.325 0.000 1.129 274 F CA -1.515 56.645 58.000 0.266 0.000 0.920 274 F CB 1.437 40.489 39.000 0.086 0.000 1.160 274 F HN 0.937 nan 8.300 nan 0.000 0.440 275 A N 5.585 128.025 122.820 -0.632 0.000 2.343 275 A HA 0.572 4.893 4.320 0.001 0.000 0.308 275 A C -2.352 174.790 177.584 -0.737 0.000 1.092 275 A CA -0.445 51.244 52.037 -0.581 0.000 0.751 275 A CB 0.573 19.484 19.000 -0.148 0.000 1.203 275 A HN 0.820 nan 8.150 nan 0.000 0.452 276 W N 3.698 124.526 121.300 -0.787 0.000 2.278 276 W HA 0.680 5.341 4.660 0.000 0.000 0.317 276 W C -0.553 175.842 176.519 -0.207 0.000 1.030 276 W CA -1.320 55.775 57.345 -0.417 0.000 1.334 276 W CB 0.830 30.150 29.460 -0.234 0.000 1.215 276 W HN 0.923 nan 8.180 nan 0.000 0.405 277 A N 5.134 128.029 122.820 0.125 0.000 2.355 277 A HA 0.655 4.976 4.320 0.001 0.000 0.324 277 A C -1.195 176.529 177.584 0.234 0.000 1.117 277 A CA -0.746 51.283 52.037 -0.013 0.000 0.785 277 A CB 1.701 20.504 19.000 -0.328 0.000 1.254 277 A HN 0.615 nan 8.150 nan 0.000 0.453 278 Q N 1.266 121.184 119.800 0.196 0.000 2.333 278 Q HA 0.378 4.718 4.340 0.001 0.000 0.265 278 Q C -0.567 175.520 176.000 0.145 0.000 0.989 278 Q CA -0.564 55.327 55.803 0.146 0.000 0.842 278 Q CB 1.093 29.818 28.738 -0.022 0.000 1.262 278 Q HN 0.670 nan 8.270 nan 0.000 0.451 279 K N 3.314 123.729 120.400 0.025 0.000 2.378 279 K HA 0.186 4.507 4.320 0.001 0.000 0.288 279 K C -0.891 175.598 176.600 -0.184 0.000 1.057 279 K CA -0.164 55.959 56.287 -0.274 0.000 0.971 279 K CB 0.612 32.931 32.500 -0.303 0.000 0.975 279 K HN 0.476 nan 8.250 nan 0.000 0.475 280 V N 0.000 119.807 119.914 -0.178 0.000 2.409 280 V HA 0.000 4.120 4.120 0.001 0.000 0.244 280 V CA 0.000 62.231 62.300 -0.115 0.000 1.235 280 V CB 0.000 31.776 31.823 -0.078 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556