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 3cj1_1_A DATA FIRST_RESID 36 DATA SEQUENCE PALKYGIVLD AGSSHTSMFV YKWPADKEND TGIVGQHSSc DVQGGGISSY DATA SEQUENCE ANDPSKAGQS LVRcLEQALR DVPRDRHAST PLYLGATAGM RLLNLTSPEA DATA SEQUENCE TARVLEAVTQ TLTQYPFDFR GARILSGQDE GVFGWVTANY LLENFIKYGW DATA SEQUENCE VGRWIRPRKG TLGAMDLGGA STQITFETTS PSEDPGNEVH LRLYGQHYRV DATA SEQUENCE YTHSFLcYGR DQILLRLLAS ALQIHRFHPc WPKGYSTQVL LQEVYQSPcT DATA SEQUENCE MGQXXXXXXX SAIVSLSGTS NATLcRDLVS RLFNISScPF SQcSFNGVFQ DATA SEQUENCE PPVAGNFIAF SAFYYTVDFL TTVMGLPVGT LKQLEEATEI TcNQTWTELQ DATA SEQUENCE ARVPGQKTRL ADYcAVAMFI HQLLSRGYHF DERSFREVVF QKKAADTAVG DATA SEQUENCE WALGYMLNLT NLIPADLPGL RKGTHF 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 36 P HA 0.000 nan 4.420 nan 0.000 0.216 36 P C 0.000 177.291 177.300 -0.015 0.000 1.155 36 P CA 0.000 63.100 63.100 0.000 0.000 0.800 36 P CB 0.000 31.704 31.700 0.006 0.000 0.726 37 A N 1.692 124.500 122.820 -0.019 0.000 2.454 37 A HA 0.556 4.868 4.320 -0.012 0.000 0.260 37 A C -0.054 177.475 177.584 -0.091 0.000 1.106 37 A CA 0.212 52.228 52.037 -0.035 0.000 0.780 37 A CB -0.380 18.607 19.000 -0.022 0.000 1.044 37 A HN 0.215 nan 8.150 nan 0.000 0.498 38 L N 2.382 123.520 121.223 -0.141 0.000 2.334 38 L HA 0.495 4.828 4.340 -0.012 0.000 0.275 38 L C 0.290 176.880 176.870 -0.467 0.000 1.036 38 L CA -0.581 54.051 54.840 -0.347 0.000 0.807 38 L CB 1.776 43.560 42.059 -0.458 0.000 1.231 38 L HN 0.727 nan 8.230 nan 0.000 0.438 39 K N 1.166 121.048 120.400 -0.865 0.000 2.221 39 K HA 0.637 4.949 4.320 -0.012 0.000 0.243 39 K C -1.644 174.088 176.600 -1.447 0.000 0.968 39 K CA -0.610 55.089 56.287 -0.981 0.000 0.846 39 K CB 2.013 33.853 32.500 -1.101 0.000 1.141 39 K HN 0.248 nan 8.250 nan 0.000 0.434 40 Y N -1.059 118.790 120.300 -0.752 0.000 2.576 40 Y HA 0.650 5.193 4.550 -0.012 0.000 0.346 40 Y C 0.335 176.199 175.900 -0.060 0.000 1.018 40 Y CA -0.935 56.940 58.100 -0.376 0.000 1.050 40 Y CB 2.738 41.111 38.460 -0.144 0.000 1.280 40 Y HN 0.694 nan 8.280 nan 0.000 0.474 41 G N 1.180 110.258 108.800 0.463 0.000 2.690 41 G HA2 0.736 4.688 3.960 -0.012 0.000 0.293 41 G HA3 0.736 4.688 3.960 -0.012 0.000 0.293 41 G C -2.024 173.118 174.900 0.402 0.000 1.399 41 G CA -0.750 44.653 45.100 0.505 0.000 0.890 41 G HN 0.505 nan 8.290 nan 0.000 0.485 42 I N 0.467 121.200 120.570 0.273 0.000 2.533 42 I HA 0.485 4.648 4.170 -0.012 0.000 0.290 42 I C -0.685 175.619 176.117 0.312 0.000 1.056 42 I CA -1.109 60.291 61.300 0.165 0.000 1.057 42 I CB 2.537 40.450 38.000 -0.145 0.000 1.240 42 I HN 0.166 nan 8.210 nan 0.000 0.423 43 V N 6.723 126.843 119.914 0.343 0.000 2.540 43 V HA 0.435 4.548 4.120 -0.012 0.000 0.302 43 V C -0.251 175.995 176.094 0.253 0.000 1.035 43 V CA -0.593 61.949 62.300 0.403 0.000 0.873 43 V CB 2.078 34.184 31.823 0.471 0.000 0.992 43 V HN 0.462 nan 8.190 nan 0.000 0.428 44 L N 4.044 125.410 121.223 0.239 0.000 2.255 44 L HA 0.441 4.773 4.340 -0.012 0.000 0.289 44 L C -0.017 176.986 176.870 0.222 0.000 1.046 44 L CA -0.266 54.664 54.840 0.150 0.000 0.816 44 L CB 1.056 43.187 42.059 0.120 0.000 1.197 44 L HN 0.599 nan 8.230 nan 0.000 0.427 45 D N 4.117 124.600 120.400 0.139 0.000 2.393 45 D HA 0.225 4.857 4.640 -0.012 0.000 0.232 45 D C -0.075 176.351 176.300 0.210 0.000 1.192 45 D CA -0.197 53.901 54.000 0.164 0.000 0.882 45 D CB 1.465 42.237 40.800 -0.046 0.000 1.038 45 D HN 0.495 nan 8.370 nan 0.000 0.499 46 A N 3.932 126.930 122.820 0.296 0.000 2.923 46 A HA 0.596 4.909 4.320 -0.012 0.000 0.306 46 A C 0.818 178.504 177.584 0.170 0.000 1.542 46 A CA -0.364 51.782 52.037 0.181 0.000 1.225 46 A CB 0.020 19.121 19.000 0.169 0.000 1.147 46 A HN 0.527 nan 8.150 nan 0.000 0.542 47 G N 0.207 109.067 108.800 0.100 0.000 2.557 47 G HA2 0.383 4.336 3.960 -0.012 0.000 0.292 47 G HA3 0.383 4.336 3.960 -0.012 0.000 0.292 47 G C 1.176 176.100 174.900 0.040 0.000 1.237 47 G CA 0.310 45.462 45.100 0.086 0.000 0.978 47 G HN 0.929 nan 8.290 nan 0.000 0.498 48 S N -1.136 114.594 115.700 0.050 0.000 2.402 48 S HA -0.147 4.316 4.470 -0.012 0.000 0.229 48 S C 2.182 176.802 174.600 0.032 0.000 1.021 48 S CA 1.693 59.916 58.200 0.037 0.000 0.974 48 S CB -0.333 62.890 63.200 0.037 0.000 0.800 48 S HN 0.849 nan 8.310 nan 0.000 0.484 49 S N 1.123 116.857 115.700 0.058 0.000 2.492 49 S HA 0.204 4.667 4.470 -0.012 0.000 0.218 49 S C 0.537 175.259 174.600 0.203 0.000 1.016 49 S CA -0.038 58.231 58.200 0.116 0.000 0.916 49 S CB -0.458 62.847 63.200 0.175 0.000 0.791 49 S HN 0.920 nan 8.310 nan 0.000 0.513 50 H N -1.027 118.067 119.070 0.041 0.000 2.935 50 H HA 0.375 4.924 4.556 -0.012 0.000 0.297 50 H C -1.944 173.428 175.328 0.072 0.000 1.423 50 H CA -0.605 55.469 56.048 0.044 0.000 1.161 50 H CB 0.425 30.201 29.762 0.023 0.000 1.841 50 H HN -0.025 nan 8.280 nan 0.000 0.506 51 T N 1.624 116.214 114.554 0.060 0.000 2.829 51 T HA 0.518 4.861 4.350 -0.012 0.000 0.282 51 T C -0.223 174.493 174.700 0.026 0.000 0.990 51 T CA -0.508 61.597 62.100 0.008 0.000 1.028 51 T CB 1.104 70.009 68.868 0.061 0.000 0.951 51 T HN 0.525 nan 8.240 nan 0.000 0.460 52 S N 2.645 118.304 115.700 -0.068 0.000 2.513 52 S HA 0.605 5.068 4.470 -0.012 0.000 0.299 52 S C -0.640 173.733 174.600 -0.378 0.000 1.087 52 S CA -0.806 57.270 58.200 -0.208 0.000 1.012 52 S CB 1.600 64.652 63.200 -0.246 0.000 1.044 52 S HN 0.724 nan 8.310 nan 0.000 0.485 53 M N 3.368 122.658 119.600 -0.516 0.000 2.268 53 M HA 0.596 5.068 4.480 -0.012 0.000 0.344 53 M C -2.097 173.746 176.300 -0.763 0.000 1.106 53 M CA -0.503 54.530 55.300 -0.446 0.000 1.010 53 M CB 0.481 32.920 32.600 -0.267 0.000 1.649 53 M HN 0.590 nan 8.290 nan 0.000 0.443 54 F N 3.701 123.554 119.950 -0.161 0.000 2.507 54 F HA 0.574 5.093 4.527 -0.012 0.000 0.325 54 F C -0.548 175.007 175.800 -0.408 0.000 1.116 54 F CA -0.808 56.990 58.000 -0.338 0.000 0.930 54 F CB 1.872 40.602 39.000 -0.451 0.000 1.146 54 F HN 0.168 nan 8.300 nan 0.000 0.447 55 V N 3.875 123.646 119.914 -0.239 0.000 2.417 55 V HA 0.408 4.521 4.120 -0.012 0.000 0.291 55 V C -0.866 175.139 176.094 -0.147 0.000 1.024 55 V CA -0.987 61.253 62.300 -0.101 0.000 0.861 55 V CB 0.984 32.849 31.823 0.070 0.000 0.985 55 V HN 0.543 nan 8.190 nan 0.000 0.436 56 Y N 3.463 123.959 120.300 0.327 0.000 2.528 56 Y HA 0.743 5.286 4.550 -0.012 0.000 0.335 56 Y C 0.310 176.400 175.900 0.315 0.000 1.093 56 Y CA -1.029 57.272 58.100 0.335 0.000 1.134 56 Y CB 1.849 40.505 38.460 0.326 0.000 1.253 56 Y HN 0.641 nan 8.280 nan 0.000 0.478 57 K N 0.527 121.167 120.400 0.400 0.000 2.508 57 K HA 0.752 5.065 4.320 -0.012 0.000 0.260 57 K C -2.001 174.730 176.600 0.218 0.000 0.949 57 K CA -0.891 55.339 56.287 -0.094 0.000 0.834 57 K CB 2.816 35.033 32.500 -0.471 0.000 1.365 57 K HN 0.820 nan 8.250 nan 0.000 0.437 58 W N -0.540 120.644 121.300 -0.195 0.000 3.275 58 W HA 0.451 5.104 4.660 -0.011 0.000 0.306 58 W C -3.171 173.290 176.519 -0.097 0.000 1.259 58 W CA -2.046 55.252 57.345 -0.078 0.000 1.194 58 W CB 0.392 29.848 29.460 -0.006 0.000 1.375 58 W HN 0.320 nan 8.180 nan 0.000 0.564 59 P HA 0.183 nan 4.420 nan 0.000 0.276 59 P C 0.586 177.945 177.300 0.099 0.000 1.230 59 P CA 0.461 63.581 63.100 0.033 0.000 0.776 59 P CB 1.366 33.106 31.700 0.066 0.000 0.888 60 A N 3.859 126.673 122.820 -0.010 0.000 1.978 60 A HA -0.199 4.113 4.320 -0.012 0.000 0.220 60 A C 1.314 178.967 177.584 0.116 0.000 1.170 60 A CA 2.090 54.156 52.037 0.048 0.000 0.636 60 A CB -1.094 17.899 19.000 -0.011 0.000 0.810 60 A HN 0.616 nan 8.150 nan 0.000 0.448 61 D N -2.161 118.291 120.400 0.087 0.000 2.358 61 D HA 0.139 4.772 4.640 -0.012 0.000 0.224 61 D C 0.692 177.046 176.300 0.091 0.000 1.123 61 D CA 0.219 54.267 54.000 0.081 0.000 0.833 61 D CB 0.065 40.896 40.800 0.052 0.000 0.946 61 D HN 0.394 nan 8.370 nan 0.000 0.505 62 K N 0.020 120.496 120.400 0.126 0.000 2.586 62 K HA 0.040 4.353 4.320 -0.012 0.000 0.198 62 K C 1.033 177.724 176.600 0.151 0.000 1.170 62 K CA 0.049 56.406 56.287 0.117 0.000 1.069 62 K CB 0.874 33.430 32.500 0.093 0.000 0.944 62 K HN 0.172 nan 8.250 nan 0.000 0.572 63 E N 0.048 120.374 120.200 0.209 0.000 2.267 63 E HA -0.184 4.159 4.350 -0.012 0.000 0.197 63 E C 0.933 177.558 176.600 0.042 0.000 0.998 63 E CA 1.247 57.761 56.400 0.189 0.000 0.830 63 E CB -0.067 29.835 29.700 0.336 0.000 0.751 63 E HN 0.026 nan 8.360 nan 0.000 0.491 64 N N 0.877 119.627 118.700 0.083 0.000 2.336 64 N HA 0.018 4.751 4.740 -0.012 0.000 0.189 64 N C -0.846 174.771 175.510 0.178 0.000 1.113 64 N CA 0.164 53.270 53.050 0.094 0.000 0.858 64 N CB 0.237 38.769 38.487 0.074 0.000 0.970 64 N HN 0.159 nan 8.380 nan 0.000 0.471 65 D N -0.245 120.238 120.400 0.138 0.000 2.382 65 D HA -0.005 4.627 4.640 -0.012 0.000 0.245 65 D C 0.446 176.803 176.300 0.096 0.000 1.120 65 D CA 0.382 54.443 54.000 0.100 0.000 0.890 65 D CB 0.742 41.563 40.800 0.035 0.000 1.201 65 D HN -0.105 nan 8.370 nan 0.000 0.433 66 T N 0.093 114.617 114.554 -0.050 0.000 2.926 66 T HA 0.386 4.728 4.350 -0.012 0.000 0.307 66 T C 1.369 175.708 174.700 -0.602 0.000 1.059 66 T CA 0.759 62.680 62.100 -0.299 0.000 1.122 66 T CB 0.329 68.895 68.868 -0.503 0.000 0.972 66 T HN 0.587 nan 8.240 nan 0.000 0.545 67 G N 3.771 111.700 108.800 -1.452 0.000 2.189 67 G HA2 -0.267 3.686 3.960 -0.012 0.000 0.267 67 G HA3 -0.267 3.686 3.960 -0.012 0.000 0.267 67 G C 0.855 175.576 174.900 -0.299 0.000 0.975 67 G CA 0.483 45.043 45.100 -0.900 0.000 0.644 67 G HN 0.681 nan 8.290 nan 0.000 0.537 68 I N 0.896 121.400 120.570 -0.111 0.000 2.286 68 I HA 0.147 4.309 4.170 -0.012 0.000 0.245 68 I C 1.736 177.977 176.117 0.206 0.000 1.104 68 I CA 0.400 61.751 61.300 0.084 0.000 1.397 68 I CB -0.130 37.936 38.000 0.111 0.000 1.072 68 I HN 0.101 nan 8.210 nan 0.000 0.417 69 V N 1.625 121.723 119.914 0.306 0.000 2.655 69 V HA 0.475 4.587 4.120 -0.012 0.000 0.300 69 V C 0.603 176.868 176.094 0.284 0.000 1.044 69 V CA 0.381 62.841 62.300 0.267 0.000 1.095 69 V CB 0.125 31.933 31.823 -0.025 0.000 0.952 69 V HN 0.431 nan 8.190 nan 0.000 0.485 70 G N 3.010 111.996 108.800 0.309 0.000 2.660 70 G HA2 0.517 4.470 3.960 -0.012 0.000 0.294 70 G HA3 0.517 4.470 3.960 -0.012 0.000 0.294 70 G C -1.151 173.997 174.900 0.414 0.000 1.369 70 G CA -0.711 44.568 45.100 0.298 0.000 0.912 70 G HN 0.630 nan 8.290 nan 0.000 0.479 71 Q N -0.632 119.392 119.800 0.373 0.000 2.311 71 Q HA 0.138 4.471 4.340 -0.012 0.000 0.272 71 Q C 0.625 176.762 176.000 0.228 0.000 1.012 71 Q CA -0.054 55.908 55.803 0.265 0.000 0.891 71 Q CB 0.558 29.394 28.738 0.164 0.000 1.201 71 Q HN 0.784 nan 8.270 nan 0.000 0.391 72 H N 1.707 120.833 119.070 0.094 0.000 2.439 72 H HA 0.239 4.788 4.556 -0.013 0.000 0.299 72 H C -0.387 174.983 175.328 0.069 0.000 1.033 72 H CA 1.172 57.288 56.048 0.114 0.000 1.348 72 H CB 0.643 30.523 29.762 0.198 0.000 1.449 72 H HN 0.613 nan 8.280 nan 0.000 0.544 73 S N -0.951 114.709 115.700 -0.067 0.000 2.611 73 S HA 0.599 5.062 4.470 -0.012 0.000 0.268 73 S C -1.014 173.529 174.600 -0.095 0.000 1.156 73 S CA -0.260 57.853 58.200 -0.144 0.000 0.817 73 S CB 1.751 64.817 63.200 -0.223 0.000 1.122 73 S HN 0.642 nan 8.310 nan 0.000 0.466 74 S N -0.733 114.895 115.700 -0.120 0.000 2.625 74 S HA 0.855 5.317 4.470 -0.012 0.000 0.271 74 S C -1.113 173.363 174.600 -0.207 0.000 1.161 74 S CA -0.708 57.361 58.200 -0.219 0.000 0.820 74 S CB 1.187 64.272 63.200 -0.193 0.000 1.137 74 S HN 1.996 nan 8.310 nan 0.000 0.470 75 c N 1.516 119.947 118.600 -0.282 0.000 2.931 75 c HA 0.656 5.219 4.570 -0.012 0.000 0.370 75 c C -2.005 171.973 174.090 -0.187 0.000 1.071 75 c CA -0.380 55.839 56.329 -0.184 0.000 1.266 75 c CB 0.707 43.127 42.510 -0.148 0.000 1.691 75 c HN 0.964 nan 8.230 nan 0.000 0.511 76 D N 3.657 123.994 120.400 -0.104 0.000 2.233 76 D HA 0.383 5.015 4.640 -0.012 0.000 0.240 76 D C -0.163 176.127 176.300 -0.017 0.000 1.074 76 D CA 0.062 54.037 54.000 -0.041 0.000 0.838 76 D CB 2.227 43.006 40.800 -0.035 0.000 1.124 76 D HN 0.427 nan 8.370 nan 0.000 0.475 77 V N 3.790 123.721 119.914 0.028 0.000 2.555 77 V HA -0.009 4.104 4.120 -0.012 0.000 0.286 77 V C 0.641 176.765 176.094 0.049 0.000 1.044 77 V CA -0.562 61.758 62.300 0.032 0.000 1.026 77 V CB 0.995 32.849 31.823 0.052 0.000 0.981 77 V HN 0.365 nan 8.190 nan 0.000 0.480 78 Q N 3.171 122.990 119.800 0.031 0.000 2.361 78 Q HA 0.409 4.741 4.340 -0.012 0.000 0.276 78 Q C 0.823 176.865 176.000 0.071 0.000 1.022 78 Q CA 1.237 57.059 55.803 0.032 0.000 0.898 78 Q CB 0.446 29.197 28.738 0.022 0.000 1.246 78 Q HN 1.194 nan 8.270 nan 0.000 0.410 79 G N 1.160 109.992 108.800 0.053 0.000 2.681 79 G HA2 -0.099 3.854 3.960 -0.012 0.000 0.220 79 G HA3 -0.099 3.854 3.960 -0.012 0.000 0.220 79 G C 0.188 175.129 174.900 0.067 0.000 1.353 79 G CA -0.526 44.614 45.100 0.067 0.000 0.872 79 G HN 0.874 nan 8.290 nan 0.000 0.557 80 G N -0.458 108.347 108.800 0.009 0.000 2.653 80 G HA2 0.655 4.608 3.960 -0.012 0.000 0.265 80 G HA3 0.655 4.608 3.960 -0.012 0.000 0.265 80 G C 1.007 175.911 174.900 0.007 0.000 1.237 80 G CA 0.655 45.725 45.100 -0.050 0.000 0.946 80 G HN 1.852 nan 8.290 nan 0.000 0.522 81 G N -1.359 107.437 108.800 -0.006 0.000 2.634 81 G HA2 0.336 4.289 3.960 -0.012 0.000 0.255 81 G HA3 0.336 4.289 3.960 -0.012 0.000 0.255 81 G C 1.327 176.253 174.900 0.043 0.000 1.205 81 G CA 0.046 45.169 45.100 0.039 0.000 0.884 81 G HN 0.958 nan 8.290 nan 0.000 0.549 82 I N -1.152 119.502 120.570 0.139 0.000 2.454 82 I HA -0.123 4.039 4.170 -0.012 0.000 0.254 82 I C 2.388 178.607 176.117 0.170 0.000 1.156 82 I CA 1.708 63.154 61.300 0.244 0.000 1.433 82 I CB -0.356 37.759 38.000 0.192 0.000 1.082 82 I HN 0.405 nan 8.210 nan 0.000 0.432 83 S N 1.446 117.188 115.700 0.070 0.000 2.474 83 S HA -0.133 4.329 4.470 -0.012 0.000 0.235 83 S C 2.030 176.616 174.600 -0.023 0.000 0.997 83 S CA 0.921 59.143 58.200 0.038 0.000 0.949 83 S CB -0.843 62.372 63.200 0.024 0.000 0.766 83 S HN 0.735 nan 8.310 nan 0.000 0.517 84 S N 0.061 115.678 115.700 -0.137 0.000 2.515 84 S HA 0.050 4.513 4.470 -0.012 0.000 0.231 84 S C 0.716 175.109 174.600 -0.346 0.000 0.987 84 S CA -0.110 57.926 58.200 -0.273 0.000 0.936 84 S CB -0.767 62.206 63.200 -0.378 0.000 0.766 84 S HN 0.607 nan 8.310 nan 0.000 0.528 85 Y N 1.371 121.687 120.300 0.026 0.000 2.583 85 Y HA 0.629 5.172 4.550 -0.013 0.000 0.294 85 Y C 2.098 178.012 175.900 0.024 0.000 1.170 85 Y CA -0.770 57.344 58.100 0.024 0.000 1.265 85 Y CB -0.824 37.651 38.460 0.025 0.000 1.119 85 Y HN 0.347 nan 8.280 nan 0.000 0.522 86 A N 0.738 123.625 122.820 0.111 0.000 1.958 86 A HA -0.246 4.066 4.320 -0.012 0.000 0.221 86 A C 1.930 179.561 177.584 0.078 0.000 1.178 86 A CA 2.124 54.210 52.037 0.082 0.000 0.642 86 A CB -0.338 18.689 19.000 0.044 0.000 0.816 86 A HN 0.464 nan 8.150 nan 0.000 0.453 87 N N -0.911 117.836 118.700 0.078 0.000 2.280 87 N HA 0.030 4.762 4.740 -0.012 0.000 0.192 87 N C -0.458 175.099 175.510 0.078 0.000 1.109 87 N CA 0.492 53.581 53.050 0.066 0.000 0.855 87 N CB 0.551 39.068 38.487 0.050 0.000 0.974 87 N HN 0.402 nan 8.380 nan 0.000 0.482 88 D N 0.054 120.523 120.400 0.115 0.000 2.968 88 D HA 0.150 4.782 4.640 -0.012 0.000 0.301 88 D C -1.874 174.484 176.300 0.096 0.000 1.226 88 D CA -1.437 52.626 54.000 0.105 0.000 0.746 88 D CB 0.940 41.824 40.800 0.139 0.000 1.278 88 D HN -0.055 nan 8.370 nan 0.000 0.544 89 P HA -0.161 nan 4.420 nan 0.000 0.219 89 P C 1.493 178.784 177.300 -0.016 0.000 1.146 89 P CA 0.888 64.024 63.100 0.060 0.000 0.808 89 P CB 0.112 31.845 31.700 0.055 0.000 0.779 90 S N 0.380 116.062 115.700 -0.030 0.000 2.400 90 S HA -0.159 4.304 4.470 -0.012 0.000 0.232 90 S C 1.911 176.419 174.600 -0.152 0.000 1.025 90 S CA 0.959 59.121 58.200 -0.063 0.000 0.993 90 S CB -0.962 62.215 63.200 -0.039 0.000 0.808 90 S HN 0.110 nan 8.310 nan 0.000 0.478 91 K N 1.572 121.821 120.400 -0.251 0.000 2.283 91 K HA 0.156 4.468 4.320 -0.012 0.000 0.202 91 K C 2.422 178.532 176.600 -0.816 0.000 1.048 91 K CA 0.967 56.946 56.287 -0.514 0.000 0.948 91 K CB -0.663 31.462 32.500 -0.624 0.000 0.742 91 K HN 0.548 nan 8.250 nan 0.000 0.458 92 A N 1.238 123.699 122.820 -0.598 0.000 1.902 92 A HA -0.074 4.238 4.320 -0.012 0.000 0.217 92 A C 2.449 179.936 177.584 -0.161 0.000 1.181 92 A CA 1.970 53.819 52.037 -0.312 0.000 0.623 92 A CB -0.956 18.063 19.000 0.032 0.000 0.818 92 A HN 0.371 nan 8.150 nan 0.000 0.443 93 G N -1.093 107.633 108.800 -0.124 0.000 2.404 93 G HA2 -0.222 3.730 3.960 -0.012 0.000 0.215 93 G HA3 -0.222 3.730 3.960 -0.012 0.000 0.215 93 G C 1.591 176.441 174.900 -0.085 0.000 1.174 93 G CA 1.210 46.264 45.100 -0.075 0.000 0.780 93 G HN 0.517 nan 8.290 nan 0.000 0.537 94 Q N 1.548 121.280 119.800 -0.114 0.000 2.234 94 Q HA -0.136 4.196 4.340 -0.012 0.000 0.206 94 Q C 2.642 178.590 176.000 -0.087 0.000 0.980 94 Q CA 1.956 57.706 55.803 -0.088 0.000 0.869 94 Q CB -0.477 28.201 28.738 -0.099 0.000 0.912 94 Q HN 0.545 nan 8.270 nan 0.000 0.436 95 S N -0.828 114.792 115.700 -0.134 0.000 2.400 95 S HA -0.138 4.325 4.470 -0.012 0.000 0.232 95 S C 1.713 176.298 174.600 -0.026 0.000 1.025 95 S CA 1.249 59.413 58.200 -0.061 0.000 0.993 95 S CB -0.490 62.705 63.200 -0.008 0.000 0.808 95 S HN 0.509 nan 8.310 nan 0.000 0.478 96 L N 0.931 122.126 121.223 -0.046 0.000 2.478 96 L HA 0.103 4.436 4.340 -0.012 0.000 0.223 96 L C 2.436 179.248 176.870 -0.096 0.000 1.140 96 L CA 0.131 54.930 54.840 -0.069 0.000 0.842 96 L CB -0.587 41.416 42.059 -0.093 0.000 0.953 96 L HN 0.200 nan 8.230 nan 0.000 0.452 97 V N 0.383 120.267 119.914 -0.051 0.000 2.287 97 V HA -0.322 3.791 4.120 -0.012 0.000 0.248 97 V C 2.764 178.850 176.094 -0.014 0.000 1.053 97 V CA 2.004 64.299 62.300 -0.009 0.000 1.027 97 V CB -0.550 31.309 31.823 0.061 0.000 0.646 97 V HN 0.447 nan 8.190 nan 0.000 0.447 98 R N -0.800 119.692 120.500 -0.014 0.000 2.083 98 R HA -0.190 4.142 4.340 -0.012 0.000 0.237 98 R C 2.301 178.580 176.300 -0.034 0.000 1.137 98 R CA 2.320 58.414 56.100 -0.010 0.000 0.951 98 R CB -0.689 29.605 30.300 -0.009 0.000 0.851 98 R HN 0.553 nan 8.270 nan 0.000 0.434 99 c N 0.081 118.642 118.600 -0.065 0.000 2.440 99 c HA 0.004 4.566 4.570 -0.012 0.000 0.278 99 c C 2.450 176.466 174.090 -0.123 0.000 1.295 99 c CA 0.424 56.697 56.329 -0.093 0.000 1.738 99 c CB -0.834 41.611 42.510 -0.109 0.000 1.987 99 c HN 0.505 nan 8.230 nan 0.000 0.492 100 L N 0.547 121.657 121.223 -0.188 0.000 2.131 100 L HA -0.126 4.207 4.340 -0.012 0.000 0.210 100 L C 2.695 179.520 176.870 -0.075 0.000 1.092 100 L CA 1.219 55.883 54.840 -0.294 0.000 0.759 100 L CB -0.680 40.883 42.059 -0.828 0.000 0.903 100 L HN 0.329 nan 8.230 nan 0.000 0.435 101 E N -0.030 120.177 120.200 0.011 0.000 2.110 101 E HA -0.278 4.065 4.350 -0.012 0.000 0.193 101 E C 2.042 178.680 176.600 0.064 0.000 0.988 101 E CA 1.100 57.560 56.400 0.100 0.000 0.804 101 E CB -0.158 29.594 29.700 0.087 0.000 0.745 101 E HN 0.560 nan 8.360 nan 0.000 0.458 102 Q N 0.371 120.180 119.800 0.016 0.000 2.079 102 Q HA -0.108 4.224 4.340 -0.012 0.000 0.200 102 Q C 2.109 178.122 176.000 0.021 0.000 0.974 102 Q CA 1.379 57.186 55.803 0.006 0.000 0.840 102 Q CB -0.078 28.642 28.738 -0.030 0.000 0.898 102 Q HN 0.202 nan 8.270 nan 0.000 0.430 103 A N 1.046 123.866 122.820 -0.000 0.000 1.948 103 A HA -0.200 4.112 4.320 -0.012 0.000 0.220 103 A C 2.058 179.756 177.584 0.189 0.000 1.177 103 A CA 1.363 53.403 52.037 0.005 0.000 0.636 103 A CB -0.798 18.092 19.000 -0.183 0.000 0.815 103 A HN 0.473 nan 8.150 nan 0.000 0.449 104 L N -1.334 120.020 121.223 0.218 0.000 2.083 104 L HA -0.205 4.127 4.340 -0.012 0.000 0.209 104 L C 2.852 179.861 176.870 0.231 0.000 1.083 104 L CA 1.578 56.494 54.840 0.127 0.000 0.752 104 L CB -0.418 41.691 42.059 0.084 0.000 0.899 104 L HN 0.389 nan 8.230 nan 0.000 0.433 105 R N -0.542 120.046 120.500 0.147 0.000 2.127 105 R HA -0.071 4.262 4.340 -0.012 0.000 0.217 105 R C 1.667 178.033 176.300 0.110 0.000 1.074 105 R CA 0.925 57.094 56.100 0.114 0.000 0.991 105 R CB -0.153 30.188 30.300 0.069 0.000 0.895 105 R HN 0.320 nan 8.270 nan 0.000 0.450 106 D N 0.236 120.701 120.400 0.108 0.000 2.194 106 D HA -0.022 4.611 4.640 -0.012 0.000 0.204 106 D C 0.377 176.742 176.300 0.108 0.000 0.964 106 D CA 0.778 54.860 54.000 0.136 0.000 0.846 106 D CB 0.224 41.091 40.800 0.111 0.000 0.962 106 D HN -0.083 nan 8.370 nan 0.000 0.490 107 V N 2.724 122.664 119.914 0.044 0.000 2.407 107 V HA 0.233 4.345 4.120 -0.012 0.000 0.278 107 V C -2.176 173.873 176.094 -0.076 0.000 1.037 107 V CA -1.842 60.334 62.300 -0.206 0.000 0.900 107 V CB 1.487 33.326 31.823 0.028 0.000 0.983 107 V HN -0.104 nan 8.190 nan 0.000 0.459 108 P HA 0.138 nan 4.420 nan 0.000 0.265 108 P C 0.770 177.856 177.300 -0.356 0.000 1.187 108 P CA 0.110 63.081 63.100 -0.216 0.000 0.766 108 P CB 0.625 32.219 31.700 -0.177 0.000 0.820 109 R N 2.412 122.633 120.500 -0.466 0.000 2.083 109 R HA -0.171 4.162 4.340 -0.012 0.000 0.237 109 R C 1.609 177.572 176.300 -0.561 0.000 1.137 109 R CA 2.038 57.631 56.100 -0.845 0.000 0.951 109 R CB -0.630 29.429 30.300 -0.402 0.000 0.851 109 R HN 0.660 nan 8.270 nan 0.000 0.434 110 D N -0.066 120.175 120.400 -0.265 0.000 2.384 110 D HA -0.183 4.449 4.640 -0.012 0.000 0.222 110 D C 1.276 177.523 176.300 -0.088 0.000 0.976 110 D CA 1.120 55.036 54.000 -0.141 0.000 0.915 110 D CB -0.129 40.620 40.800 -0.085 0.000 0.896 110 D HN 0.162 nan 8.370 nan 0.000 0.523 111 R N -1.388 119.052 120.500 -0.099 0.000 2.335 111 R HA 0.201 4.533 4.340 -0.012 0.000 0.210 111 R C 1.921 178.301 176.300 0.133 0.000 0.892 111 R CA -0.046 56.066 56.100 0.018 0.000 1.048 111 R CB -0.018 30.305 30.300 0.039 0.000 1.067 111 R HN 0.384 nan 8.270 nan 0.000 0.524 112 H N 0.027 119.113 119.070 0.027 0.000 2.319 112 H HA -0.174 4.375 4.556 -0.013 0.000 0.297 112 H C 2.070 177.448 175.328 0.082 0.000 1.097 112 H CA 1.225 57.301 56.048 0.046 0.000 1.285 112 H CB 0.121 29.752 29.762 -0.218 0.000 1.368 112 H HN 0.265 nan 8.280 nan 0.000 0.495 113 A N 0.601 123.510 122.820 0.149 0.000 2.019 113 A HA -0.147 4.166 4.320 -0.012 0.000 0.219 113 A C 2.238 179.896 177.584 0.124 0.000 1.164 113 A CA 1.637 53.736 52.037 0.102 0.000 0.644 113 A CB -0.276 18.755 19.000 0.052 0.000 0.805 113 A HN 0.508 nan 8.150 nan 0.000 0.449 114 S N -1.841 113.939 115.700 0.132 0.000 2.568 114 S HA 0.181 4.644 4.470 -0.012 0.000 0.232 114 S C 0.247 174.940 174.600 0.156 0.000 0.975 114 S CA -0.022 58.251 58.200 0.121 0.000 0.949 114 S CB -0.206 63.046 63.200 0.087 0.000 0.829 114 S HN 0.193 nan 8.310 nan 0.000 0.479 115 T N 6.299 120.985 114.554 0.220 0.000 2.728 115 T HA 0.394 4.737 4.350 -0.012 0.000 0.296 115 T C -2.688 172.130 174.700 0.196 0.000 0.940 115 T CA -1.364 60.878 62.100 0.237 0.000 1.013 115 T CB 1.214 70.270 68.868 0.314 0.000 0.912 115 T HN 0.261 nan 8.240 nan 0.000 0.484 116 P HA 0.302 nan 4.420 nan 0.000 0.275 116 P C -0.962 176.264 177.300 -0.123 0.000 1.227 116 P CA -0.716 62.359 63.100 -0.042 0.000 0.781 116 P CB 0.910 32.573 31.700 -0.060 0.000 0.906 117 L N 4.739 125.827 121.223 -0.225 0.000 2.381 117 L HA 0.526 4.858 4.340 -0.012 0.000 0.274 117 L C -1.595 175.180 176.870 -0.158 0.000 0.988 117 L CA -0.853 53.934 54.840 -0.089 0.000 0.824 117 L CB 1.053 43.166 42.059 0.091 0.000 1.263 117 L HN 0.214 nan 8.230 nan 0.000 0.410 118 Y N 4.684 125.144 120.300 0.268 0.000 2.446 118 Y HA 0.658 5.201 4.550 -0.012 0.000 0.345 118 Y C -0.626 175.499 175.900 0.376 0.000 0.984 118 Y CA -0.749 57.538 58.100 0.312 0.000 1.058 118 Y CB 2.085 40.736 38.460 0.318 0.000 1.220 118 Y HN 0.598 nan 8.280 nan 0.000 0.455 119 L N 2.049 123.611 121.223 0.565 0.000 2.341 119 L HA 0.939 5.272 4.340 -0.012 0.000 0.278 119 L C -0.292 176.830 176.870 0.419 0.000 1.005 119 L CA -0.300 54.805 54.840 0.442 0.000 0.818 119 L CB 1.345 43.613 42.059 0.349 0.000 1.259 119 L HN 0.821 nan 8.230 nan 0.000 0.418 120 G N 3.537 112.566 108.800 0.381 0.000 2.590 120 G HA2 0.738 4.690 3.960 -0.012 0.000 0.310 120 G HA3 0.738 4.690 3.960 -0.012 0.000 0.310 120 G C -1.446 173.537 174.900 0.137 0.000 1.347 120 G CA -0.300 44.862 45.100 0.105 0.000 0.963 120 G HN 0.861 nan 8.290 nan 0.000 0.494 121 A N 1.801 124.615 122.820 -0.010 0.000 2.355 121 A HA 0.935 5.248 4.320 -0.012 0.000 0.324 121 A C 0.642 178.168 177.584 -0.096 0.000 1.117 121 A CA 0.064 52.120 52.037 0.031 0.000 0.785 121 A CB 1.582 20.618 19.000 0.060 0.000 1.254 121 A HN 1.235 nan 8.150 nan 0.000 0.453 122 T N -1.522 113.011 114.554 -0.036 0.000 2.628 122 T HA 0.587 4.930 4.350 -0.012 0.000 0.223 122 T C 1.611 176.295 174.700 -0.026 0.000 0.959 122 T CA 0.485 62.529 62.100 -0.094 0.000 1.113 122 T CB -0.159 68.666 68.868 -0.072 0.000 2.140 122 T HN 1.287 nan 8.240 nan 0.000 0.516 123 A N 0.458 123.279 122.820 0.002 0.000 2.024 123 A HA 0.192 4.504 4.320 -0.012 0.000 0.220 123 A C 2.382 179.978 177.584 0.020 0.000 1.164 123 A CA 1.981 54.027 52.037 0.015 0.000 0.643 123 A CB -1.811 17.215 19.000 0.042 0.000 0.806 123 A HN 0.968 nan 8.150 nan 0.000 0.451 124 G N -0.996 107.821 108.800 0.028 0.000 2.418 124 G HA2 -0.183 3.769 3.960 -0.012 0.000 0.217 124 G HA3 -0.183 3.769 3.960 -0.012 0.000 0.217 124 G C 1.476 176.389 174.900 0.021 0.000 1.158 124 G CA 1.181 46.294 45.100 0.023 0.000 0.771 124 G HN 0.375 nan 8.290 nan 0.000 0.545 125 M N 0.141 119.755 119.600 0.024 0.000 2.288 125 M HA 0.124 4.596 4.480 -0.012 0.000 0.266 125 M C 2.593 178.901 176.300 0.014 0.000 1.072 125 M CA 0.616 55.931 55.300 0.025 0.000 1.132 125 M CB -0.732 31.888 32.600 0.033 0.000 1.386 125 M HN 0.216 nan 8.290 nan 0.000 0.432 126 R N 0.207 120.709 120.500 0.002 0.000 2.105 126 R HA -0.088 4.244 4.340 -0.012 0.000 0.239 126 R C 2.211 178.516 176.300 0.008 0.000 1.135 126 R CA 1.141 57.240 56.100 -0.002 0.000 0.967 126 R CB -0.519 29.772 30.300 -0.014 0.000 0.861 126 R HN 0.352 nan 8.270 nan 0.000 0.442 127 L N 0.268 121.498 121.223 0.012 0.000 2.072 127 L HA -0.160 4.173 4.340 -0.012 0.000 0.205 127 L C 2.397 179.276 176.870 0.014 0.000 1.079 127 L CA 0.559 55.407 54.840 0.013 0.000 0.752 127 L CB -0.369 41.696 42.059 0.011 0.000 0.906 127 L HN 0.158 nan 8.230 nan 0.000 0.436 128 L N 0.095 121.328 121.223 0.016 0.000 2.131 128 L HA -0.219 4.114 4.340 -0.012 0.000 0.210 128 L C 2.143 179.026 176.870 0.021 0.000 1.092 128 L CA 1.691 56.543 54.840 0.019 0.000 0.759 128 L CB -0.919 41.156 42.059 0.025 0.000 0.903 128 L HN 0.289 nan 8.230 nan 0.000 0.435 129 N N -0.568 118.144 118.700 0.020 0.000 2.309 129 N HA -0.161 4.571 4.740 -0.012 0.000 0.182 129 N C 1.823 177.343 175.510 0.017 0.000 1.018 129 N CA 1.114 54.176 53.050 0.019 0.000 0.876 129 N CB 0.045 38.542 38.487 0.016 0.000 0.972 129 N HN 0.451 nan 8.380 nan 0.000 0.434 130 L N 0.063 121.296 121.223 0.016 0.000 2.072 130 L HA -0.095 4.238 4.340 -0.012 0.000 0.205 130 L C 2.299 179.179 176.870 0.016 0.000 1.079 130 L CA 1.034 55.884 54.840 0.016 0.000 0.752 130 L CB -0.626 41.444 42.059 0.017 0.000 0.906 130 L HN 0.110 nan 8.230 nan 0.000 0.436 131 T N -1.988 112.576 114.554 0.017 0.000 2.770 131 T HA -0.082 4.260 4.350 -0.012 0.000 0.263 131 T C 0.947 175.657 174.700 0.018 0.000 1.039 131 T CA 1.173 63.283 62.100 0.017 0.000 1.142 131 T CB 0.045 68.923 68.868 0.016 0.000 0.868 131 T HN 0.169 nan 8.240 nan 0.000 0.435 132 S N 0.349 116.061 115.700 0.020 0.000 2.446 132 S HA 0.355 4.818 4.470 -0.012 0.000 0.230 132 S C -2.562 172.052 174.600 0.024 0.000 1.051 132 S CA -1.173 57.040 58.200 0.022 0.000 1.113 132 S CB 1.301 64.516 63.200 0.024 0.000 1.184 132 S HN -0.119 nan 8.310 nan 0.000 0.435 133 P HA -0.104 nan 4.420 nan 0.000 0.216 133 P C 0.909 178.226 177.300 0.028 0.000 1.150 133 P CA 1.244 64.358 63.100 0.024 0.000 0.837 133 P CB 0.223 31.936 31.700 0.021 0.000 0.786 134 E N 0.062 120.278 120.200 0.027 0.000 2.031 134 E HA -0.145 4.198 4.350 -0.012 0.000 0.193 134 E C 2.203 178.824 176.600 0.034 0.000 0.994 134 E CA 1.644 58.062 56.400 0.029 0.000 0.800 134 E CB -1.505 28.210 29.700 0.025 0.000 0.752 134 E HN 0.140 nan 8.360 nan 0.000 0.447 135 A N 0.587 123.428 122.820 0.035 0.000 1.908 135 A HA -0.214 4.098 4.320 -0.012 0.000 0.218 135 A C 2.371 179.984 177.584 0.048 0.000 1.181 135 A CA 2.162 54.224 52.037 0.042 0.000 0.627 135 A CB -1.176 17.848 19.000 0.040 0.000 0.818 135 A HN 0.302 nan 8.150 nan 0.000 0.445 136 T N 0.421 115.002 114.554 0.044 0.000 2.684 136 T HA -0.065 4.278 4.350 -0.012 0.000 0.267 136 T C 2.224 176.956 174.700 0.054 0.000 1.036 136 T CA 1.719 63.848 62.100 0.049 0.000 1.148 136 T CB -0.510 68.382 68.868 0.040 0.000 0.863 136 T HN 0.619 nan 8.240 nan 0.000 0.436 137 A N 1.823 124.672 122.820 0.048 0.000 1.902 137 A HA -0.126 4.187 4.320 -0.012 0.000 0.217 137 A C 2.398 180.015 177.584 0.055 0.000 1.181 137 A CA 1.400 53.467 52.037 0.051 0.000 0.623 137 A CB -0.507 18.519 19.000 0.043 0.000 0.818 137 A HN 0.414 nan 8.150 nan 0.000 0.443 138 R N -0.725 119.805 120.500 0.051 0.000 2.096 138 R HA -0.078 4.254 4.340 -0.012 0.000 0.235 138 R C 2.027 178.362 176.300 0.058 0.000 1.127 138 R CA 1.410 57.540 56.100 0.050 0.000 0.968 138 R CB -0.557 29.770 30.300 0.045 0.000 0.861 138 R HN 0.409 nan 8.270 nan 0.000 0.440 139 V N 1.576 121.531 119.914 0.068 0.000 2.307 139 V HA -0.220 3.893 4.120 -0.012 0.000 0.245 139 V C 2.341 178.484 176.094 0.082 0.000 1.045 139 V CA 1.606 63.954 62.300 0.081 0.000 1.024 139 V CB -0.404 31.479 31.823 0.100 0.000 0.651 139 V HN 0.282 nan 8.190 nan 0.000 0.449 140 L N -0.324 120.950 121.223 0.085 0.000 2.079 140 L HA -0.219 4.113 4.340 -0.012 0.000 0.210 140 L C 2.587 179.519 176.870 0.103 0.000 1.081 140 L CA 1.720 56.621 54.840 0.102 0.000 0.752 140 L CB -0.635 41.485 42.059 0.100 0.000 0.896 140 L HN 0.423 nan 8.230 nan 0.000 0.433 141 E N 0.086 120.335 120.200 0.082 0.000 2.077 141 E HA -0.220 4.123 4.350 -0.012 0.000 0.193 141 E C 2.318 178.955 176.600 0.062 0.000 0.989 141 E CA 1.173 57.619 56.400 0.076 0.000 0.800 141 E CB -0.182 29.554 29.700 0.060 0.000 0.746 141 E HN 0.509 nan 8.360 nan 0.000 0.452 142 A N 1.297 124.145 122.820 0.047 0.000 1.877 142 A HA -0.178 4.134 4.320 -0.012 0.000 0.216 142 A C 2.596 180.188 177.584 0.012 0.000 1.186 142 A CA 1.881 53.931 52.037 0.022 0.000 0.620 142 A CB -1.042 17.963 19.000 0.008 0.000 0.822 142 A HN 0.243 nan 8.150 nan 0.000 0.443 143 V N -2.565 117.367 119.914 0.029 0.000 2.407 143 V HA -0.180 3.932 4.120 -0.012 0.000 0.248 143 V C 2.170 178.248 176.094 -0.027 0.000 1.055 143 V CA 2.721 65.026 62.300 0.009 0.000 1.049 143 V CB -1.901 29.952 31.823 0.050 0.000 0.662 143 V HN 0.423 nan 8.190 nan 0.000 0.455 144 T N 0.206 114.792 114.554 0.054 0.000 2.684 144 T HA -0.237 4.106 4.350 -0.012 0.000 0.267 144 T C 2.021 176.715 174.700 -0.011 0.000 1.036 144 T CA 2.327 64.483 62.100 0.092 0.000 1.148 144 T CB -0.374 68.642 68.868 0.247 0.000 0.863 144 T HN 0.645 nan 8.240 nan 0.000 0.436 145 Q N 0.233 120.044 119.800 0.017 0.000 2.061 145 Q HA -0.113 4.220 4.340 -0.012 0.000 0.204 145 Q C 2.677 178.666 176.000 -0.018 0.000 0.984 145 Q CA 1.655 57.464 55.803 0.011 0.000 0.846 145 Q CB -0.439 28.309 28.738 0.017 0.000 0.902 145 Q HN 0.461 nan 8.270 nan 0.000 0.421 146 T N 1.539 116.076 114.554 -0.029 0.000 2.708 146 T HA -0.120 4.222 4.350 -0.012 0.000 0.266 146 T C 1.906 176.612 174.700 0.011 0.000 1.037 146 T CA 0.990 63.095 62.100 0.007 0.000 1.146 146 T CB -0.222 68.645 68.868 -0.003 0.000 0.865 146 T HN 0.165 nan 8.240 nan 0.000 0.435 147 L N 1.236 122.330 121.223 -0.215 0.000 2.093 147 L HA -0.076 4.256 4.340 -0.012 0.000 0.208 147 L C 3.012 179.689 176.870 -0.321 0.000 1.085 147 L CA 1.496 56.078 54.840 -0.429 0.000 0.755 147 L CB -1.054 40.346 42.059 -1.098 0.000 0.904 147 L HN 0.441 nan 8.230 nan 0.000 0.435 148 T N -3.746 110.650 114.554 -0.264 0.000 2.977 148 T HA -0.155 4.187 4.350 -0.012 0.000 0.271 148 T C 1.706 176.424 174.700 0.032 0.000 1.105 148 T CA 0.632 62.738 62.100 0.009 0.000 1.116 148 T CB -0.132 68.804 68.868 0.114 0.000 0.878 148 T HN 0.220 nan 8.240 nan 0.000 0.509 149 Q N -0.035 119.775 119.800 0.016 0.000 2.378 149 Q HA 0.188 4.520 4.340 -0.012 0.000 0.205 149 Q C -0.170 175.705 176.000 -0.208 0.000 0.954 149 Q CA 0.488 56.242 55.803 -0.083 0.000 0.901 149 Q CB -0.331 28.329 28.738 -0.129 0.000 0.981 149 Q HN 0.667 nan 8.270 nan 0.000 0.483 150 Y N 1.245 121.495 120.300 -0.084 0.000 2.316 150 Y HA 0.131 4.673 4.550 -0.012 0.000 0.324 150 Y C -1.066 174.724 175.900 -0.182 0.000 1.267 150 Y CA -2.008 56.012 58.100 -0.132 0.000 1.311 150 Y CB 0.349 38.781 38.460 -0.047 0.000 1.267 150 Y HN -0.063 nan 8.280 nan 0.000 0.516 151 P HA -0.042 nan 4.420 nan 0.000 0.241 151 P C -0.425 176.745 177.300 -0.217 0.000 1.191 151 P CA 0.579 63.523 63.100 -0.261 0.000 0.771 151 P CB 0.055 31.577 31.700 -0.297 0.000 0.929 152 F N 1.323 121.322 119.950 0.082 0.000 2.485 152 F HA 0.123 4.643 4.527 -0.012 0.000 0.327 152 F C 1.370 177.232 175.800 0.104 0.000 1.203 152 F CA -0.541 57.507 58.000 0.080 0.000 1.295 152 F CB -0.383 38.646 39.000 0.049 0.000 1.191 152 F HN -0.219 nan 8.300 nan 0.000 0.588 153 D N 1.716 122.288 120.400 0.287 0.000 2.498 153 D HA -0.006 4.627 4.640 -0.012 0.000 0.229 153 D C -0.612 175.779 176.300 0.151 0.000 1.188 153 D CA -0.216 53.886 54.000 0.170 0.000 1.028 153 D CB -0.888 39.976 40.800 0.107 0.000 1.087 153 D HN 0.234 nan 8.370 nan 0.000 0.510 154 F N 2.943 122.926 119.950 0.054 0.000 2.571 154 F HA 0.170 4.690 4.527 -0.012 0.000 0.384 154 F C 0.894 176.676 175.800 -0.030 0.000 1.058 154 F CA -0.014 57.995 58.000 0.014 0.000 1.200 154 F CB 0.545 39.590 39.000 0.074 0.000 1.077 154 F HN 0.278 nan 8.300 nan 0.000 0.558 155 R N 3.986 124.127 120.500 -0.598 0.000 2.509 155 R HA 0.362 4.694 4.340 -0.012 0.000 0.300 155 R C 0.172 176.148 176.300 -0.540 0.000 0.985 155 R CA 0.191 55.986 56.100 -0.509 0.000 1.092 155 R CB 0.148 30.238 30.300 -0.349 0.000 1.237 155 R HN 0.912 nan 8.270 nan 0.000 0.546 156 G N 0.459 108.555 108.800 -1.174 0.000 2.465 156 G HA2 0.099 4.052 3.960 -0.012 0.000 0.681 156 G HA3 0.099 4.052 3.960 -0.012 0.000 0.681 156 G C -1.485 173.412 174.900 -0.005 0.000 1.340 156 G CA -0.540 44.177 45.100 -0.637 0.000 0.884 156 G HN 0.200 nan 8.290 nan 0.000 0.650 157 A N 1.667 124.634 122.820 0.245 0.000 2.288 157 A HA 0.943 5.256 4.320 -0.012 0.000 0.320 157 A C 0.244 177.953 177.584 0.209 0.000 1.217 157 A CA -0.516 51.715 52.037 0.323 0.000 0.840 157 A CB 0.962 20.174 19.000 0.353 0.000 1.179 157 A HN 0.776 nan 8.150 nan 0.000 0.504 158 R N 1.727 122.348 120.500 0.202 0.000 2.771 158 R HA 0.484 4.816 4.340 -0.012 0.000 0.274 158 R C -1.267 175.078 176.300 0.075 0.000 0.987 158 R CA -0.688 55.497 56.100 0.142 0.000 0.908 158 R CB 1.586 31.997 30.300 0.185 0.000 1.213 158 R HN 0.706 nan 8.270 nan 0.000 0.468 159 I N 3.040 123.631 120.570 0.035 0.000 2.312 159 I HA 0.141 4.303 4.170 -0.012 0.000 0.291 159 I C 0.144 176.217 176.117 -0.073 0.000 1.031 159 I CA -0.746 60.538 61.300 -0.027 0.000 1.293 159 I CB 0.639 38.633 38.000 -0.010 0.000 1.403 159 I HN 0.156 nan 8.210 nan 0.000 0.484 160 L N 5.967 127.073 121.223 -0.196 0.000 2.439 160 L HA 0.121 4.453 4.340 -0.012 0.000 0.269 160 L C 0.890 177.662 176.870 -0.164 0.000 1.179 160 L CA 0.525 55.231 54.840 -0.223 0.000 0.828 160 L CB 0.821 42.579 42.059 -0.501 0.000 1.106 160 L HN 0.727 nan 8.230 nan 0.000 0.467 161 S N 0.819 116.447 115.700 -0.120 0.000 2.608 161 S HA 0.271 4.734 4.470 -0.012 0.000 0.261 161 S C 1.311 175.810 174.600 -0.167 0.000 1.314 161 S CA -0.253 57.872 58.200 -0.125 0.000 0.992 161 S CB 0.899 64.033 63.200 -0.111 0.000 0.935 161 S HN 0.781 nan 8.310 nan 0.000 0.564 162 G N 0.486 109.189 108.800 -0.163 0.000 2.442 162 G HA2 -0.186 3.766 3.960 -0.012 0.000 0.219 162 G HA3 -0.186 3.766 3.960 -0.012 0.000 0.219 162 G C 1.271 176.049 174.900 -0.204 0.000 1.141 162 G CA 0.917 45.908 45.100 -0.182 0.000 0.763 162 G HN 0.725 nan 8.290 nan 0.000 0.554 163 Q N 0.547 120.213 119.800 -0.223 0.000 2.061 163 Q HA -0.059 4.274 4.340 -0.012 0.000 0.204 163 Q C 2.328 178.162 176.000 -0.276 0.000 0.984 163 Q CA 1.662 57.315 55.803 -0.249 0.000 0.846 163 Q CB -0.232 28.363 28.738 -0.240 0.000 0.902 163 Q HN 0.337 nan 8.270 nan 0.000 0.421 164 D N 0.329 120.567 120.400 -0.272 0.000 2.126 164 D HA -0.224 4.408 4.640 -0.012 0.000 0.190 164 D C 1.729 177.882 176.300 -0.245 0.000 1.001 164 D CA 1.373 55.163 54.000 -0.351 0.000 0.841 164 D CB -0.216 40.528 40.800 -0.093 0.000 0.949 164 D HN 0.376 nan 8.370 nan 0.000 0.446 165 E N -0.011 120.074 120.200 -0.192 0.000 2.077 165 E HA -0.134 4.209 4.350 -0.012 0.000 0.193 165 E C 2.138 178.790 176.600 0.088 0.000 0.989 165 E CA 1.283 57.596 56.400 -0.144 0.000 0.800 165 E CB -0.240 29.324 29.700 -0.227 0.000 0.746 165 E HN 0.280 nan 8.360 nan 0.000 0.452 166 G N 0.290 109.097 108.800 0.013 0.000 2.414 166 G HA2 -0.227 3.726 3.960 -0.012 0.000 0.215 166 G HA3 -0.227 3.726 3.960 -0.012 0.000 0.215 166 G C 1.655 176.628 174.900 0.121 0.000 1.188 166 G CA 0.950 46.105 45.100 0.092 0.000 0.783 166 G HN 0.224 nan 8.290 nan 0.000 0.537 167 V N 0.625 120.492 119.914 -0.077 0.000 2.295 167 V HA -0.127 3.985 4.120 -0.012 0.000 0.246 167 V C 2.569 178.739 176.094 0.126 0.000 1.049 167 V CA 1.534 63.777 62.300 -0.095 0.000 1.024 167 V CB -0.686 30.916 31.823 -0.369 0.000 0.648 167 V HN 0.267 nan 8.190 nan 0.000 0.447 168 F N 1.532 121.618 119.950 0.227 0.000 2.216 168 F HA -0.009 4.511 4.527 -0.012 0.000 0.300 168 F C 2.375 178.355 175.800 0.301 0.000 1.085 168 F CA 1.095 59.255 58.000 0.267 0.000 1.326 168 F CB -1.506 37.678 39.000 0.307 0.000 1.027 168 F HN 0.196 nan 8.300 nan 0.000 0.497 169 G N -1.462 107.660 108.800 0.536 0.000 2.408 169 G HA2 -0.301 3.651 3.960 -0.012 0.000 0.217 169 G HA3 -0.301 3.651 3.960 -0.012 0.000 0.217 169 G C 1.577 176.703 174.900 0.378 0.000 1.150 169 G CA 0.503 45.879 45.100 0.461 0.000 0.776 169 G HN 0.488 nan 8.290 nan 0.000 0.542 170 W N 1.047 122.489 121.300 0.237 0.000 2.358 170 W HA -0.092 4.561 4.660 -0.012 0.000 0.303 170 W C 2.435 179.045 176.519 0.152 0.000 1.208 170 W CA 1.703 59.149 57.345 0.168 0.000 1.274 170 W CB -0.228 29.310 29.460 0.130 0.000 1.138 170 W HN 0.030 nan 8.180 nan 0.000 0.515 171 V N 0.511 120.693 119.914 0.446 0.000 2.295 171 V HA -0.367 3.746 4.120 -0.012 0.000 0.246 171 V C 2.255 178.423 176.094 0.123 0.000 1.049 171 V CA 2.488 64.977 62.300 0.316 0.000 1.024 171 V CB -1.544 30.524 31.823 0.408 0.000 0.648 171 V HN 0.215 nan 8.190 nan 0.000 0.447 172 T N 0.567 115.166 114.554 0.076 0.000 2.607 172 T HA -0.277 4.066 4.350 -0.012 0.000 0.267 172 T C 2.062 176.702 174.700 -0.099 0.000 1.049 172 T CA 2.077 64.148 62.100 -0.048 0.000 1.162 172 T CB -0.562 68.239 68.868 -0.112 0.000 0.863 172 T HN 0.598 nan 8.240 nan 0.000 0.424 173 A N 2.194 124.904 122.820 -0.184 0.000 1.883 173 A HA -0.158 4.154 4.320 -0.012 0.000 0.217 173 A C 2.273 179.655 177.584 -0.337 0.000 1.186 173 A CA 1.613 53.496 52.037 -0.257 0.000 0.624 173 A CB -0.614 18.240 19.000 -0.244 0.000 0.822 173 A HN 0.462 nan 8.150 nan 0.000 0.444 174 N N -1.972 116.411 118.700 -0.528 0.000 2.354 174 N HA -0.109 4.623 4.740 -0.012 0.000 0.179 174 N C 1.600 176.645 175.510 -0.775 0.000 1.021 174 N CA 1.352 53.878 53.050 -0.873 0.000 0.887 174 N CB -0.329 37.259 38.487 -1.498 0.000 0.974 174 N HN 0.695 nan 8.380 nan 0.000 0.437 175 Y N 1.868 121.905 120.300 -0.438 0.000 2.163 175 Y HA -0.041 4.501 4.550 -0.013 0.000 0.288 175 Y C 2.233 178.027 175.900 -0.177 0.000 1.136 175 Y CA 1.250 59.264 58.100 -0.144 0.000 1.147 175 Y CB -0.323 38.162 38.460 0.041 0.000 0.987 175 Y HN -0.081 nan 8.280 nan 0.000 0.509 176 L N -0.270 120.939 121.223 -0.024 0.000 2.141 176 L HA -0.184 4.148 4.340 -0.012 0.000 0.209 176 L C 1.757 178.522 176.870 -0.175 0.000 1.094 176 L CA 0.989 55.784 54.840 -0.076 0.000 0.763 176 L CB -0.310 41.727 42.059 -0.037 0.000 0.908 176 L HN 0.290 nan 8.230 nan 0.000 0.437 177 L N -0.748 120.339 121.223 -0.228 0.000 2.628 177 L HA 0.081 4.413 4.340 -0.012 0.000 0.229 177 L C 0.290 177.029 176.870 -0.219 0.000 1.137 177 L CA 0.025 54.738 54.840 -0.210 0.000 0.909 177 L CB -0.149 41.779 42.059 -0.218 0.000 1.137 177 L HN 0.243 nan 8.230 nan 0.000 0.470 178 E N -0.197 119.833 120.200 -0.283 0.000 2.476 178 E HA -0.235 4.107 4.350 -0.012 0.000 0.251 178 E C 0.320 176.823 176.600 -0.162 0.000 1.130 178 E CA 0.175 56.433 56.400 -0.236 0.000 0.736 178 E CB -1.072 28.558 29.700 -0.118 0.000 1.298 178 E HN 0.477 nan 8.360 nan 0.000 0.400 179 N N -0.649 117.827 118.700 -0.373 0.000 2.467 179 N HA -0.012 4.720 4.740 -0.012 0.000 0.184 179 N C 0.668 176.050 175.510 -0.214 0.000 1.106 179 N CA 0.668 53.538 53.050 -0.300 0.000 0.892 179 N CB 0.059 38.260 38.487 -0.476 0.000 0.969 179 N HN 0.217 nan 8.380 nan 0.000 0.454 180 F N 0.542 120.430 119.950 -0.103 0.000 2.765 180 F HA 0.270 4.790 4.527 -0.013 0.000 0.302 180 F C 0.937 176.616 175.800 -0.201 0.000 1.111 180 F CA -0.794 57.162 58.000 -0.074 0.000 1.359 180 F CB -0.065 38.894 39.000 -0.068 0.000 1.097 180 F HN -0.142 nan 8.300 nan 0.000 0.577 181 I N 1.315 121.789 120.570 -0.161 0.000 2.692 181 I HA -0.057 4.106 4.170 -0.012 0.000 0.284 181 I C 0.723 176.604 176.117 -0.392 0.000 1.159 181 I CA -0.071 60.977 61.300 -0.419 0.000 1.423 181 I CB 0.554 38.081 38.000 -0.790 0.000 1.380 181 I HN 0.032 nan 8.210 nan 0.000 0.580 182 K N 6.802 127.022 120.400 -0.301 0.000 2.250 182 K HA 0.195 4.508 4.320 -0.012 0.000 0.280 182 K C -1.135 175.403 176.600 -0.103 0.000 1.098 182 K CA -0.320 55.822 56.287 -0.243 0.000 0.916 182 K CB 0.216 32.351 32.500 -0.608 0.000 1.209 182 K HN 0.263 nan 8.250 nan 0.000 0.461 183 Y N 2.580 122.969 120.300 0.149 0.000 2.309 183 Y HA 0.418 4.960 4.550 -0.013 0.000 0.327 183 Y C 1.307 177.378 175.900 0.285 0.000 1.172 183 Y CA 1.248 59.468 58.100 0.200 0.000 1.280 183 Y CB 1.675 40.196 38.460 0.101 0.000 1.234 183 Y HN 0.919 nan 8.280 nan 0.000 0.512 184 G N 1.313 110.330 108.800 0.361 0.000 2.337 184 G HA2 0.056 4.009 3.960 -0.012 0.000 0.197 184 G HA3 0.056 4.009 3.960 -0.012 0.000 0.197 184 G C -1.672 173.165 174.900 -0.105 0.000 1.238 184 G CA -0.494 44.577 45.100 -0.048 0.000 1.119 184 G HN 1.003 nan 8.290 nan 0.000 0.514 185 W N -2.586 118.132 121.300 -0.969 0.000 2.959 185 W HA 0.697 5.350 4.660 -0.010 0.000 0.358 185 W C -0.078 175.599 176.519 -1.404 0.000 1.228 185 W CA -0.775 55.961 57.345 -1.014 0.000 1.183 185 W CB 0.718 29.936 29.460 -0.403 0.000 1.467 185 W HN 1.267 nan 8.180 nan 0.000 0.578 186 V N 3.661 123.328 119.914 -0.411 0.000 2.584 186 V HA 0.341 4.454 4.120 -0.012 0.000 0.303 186 V C 1.129 177.076 176.094 -0.246 0.000 1.035 186 V CA 2.543 64.724 62.300 -0.198 0.000 1.172 186 V CB 0.307 32.197 31.823 0.113 0.000 0.896 186 V HN 2.027 nan 8.190 nan 0.000 0.486 187 G N 5.187 113.838 108.800 -0.247 0.000 2.225 187 G HA2 -0.291 3.662 3.960 -0.012 0.000 0.254 187 G HA3 -0.291 3.662 3.960 -0.012 0.000 0.254 187 G C 0.544 175.244 174.900 -0.332 0.000 0.988 187 G CA 0.473 45.476 45.100 -0.162 0.000 0.625 187 G HN 1.208 nan 8.290 nan 0.000 0.527 188 R N -0.318 119.730 120.500 -0.754 0.000 2.928 188 R HA 0.395 4.727 4.340 -0.012 0.000 0.248 188 R C -1.002 174.723 176.300 -0.958 0.000 1.796 188 R CA -0.752 54.861 56.100 -0.813 0.000 1.477 188 R CB -0.051 29.649 30.300 -1.000 0.000 1.484 188 R HN 0.217 nan 8.270 nan 0.000 0.623 189 W N 4.386 125.512 121.300 -0.290 0.000 2.376 189 W HA 0.356 5.009 4.660 -0.012 0.000 0.322 189 W C 1.048 177.460 176.519 -0.178 0.000 1.160 189 W CA -1.060 56.161 57.345 -0.207 0.000 1.218 189 W CB 0.791 30.180 29.460 -0.118 0.000 1.205 189 W HN 0.311 nan 8.180 nan 0.000 0.559 190 I N 1.140 121.782 120.570 0.121 0.000 2.648 190 I HA 0.417 4.579 4.170 -0.012 0.000 0.284 190 I C -0.303 175.856 176.117 0.070 0.000 1.153 190 I CA -0.128 61.200 61.300 0.047 0.000 1.426 190 I CB 0.576 38.610 38.000 0.056 0.000 1.381 190 I HN 0.467 nan 8.210 nan 0.000 0.571 191 R N 5.749 126.267 120.500 0.030 0.000 2.538 191 R HA 0.538 4.871 4.340 -0.012 0.000 0.292 191 R C -2.273 174.035 176.300 0.014 0.000 1.008 191 R CA -1.565 54.551 56.100 0.027 0.000 0.896 191 R CB 1.277 31.591 30.300 0.023 0.000 1.187 191 R HN 0.664 nan 8.270 nan 0.000 0.440 192 P HA 0.095 nan 4.420 nan 0.000 0.273 192 P C -0.669 176.652 177.300 0.035 0.000 1.250 192 P CA -0.642 62.470 63.100 0.021 0.000 0.793 192 P CB 0.643 32.355 31.700 0.020 0.000 1.011 193 R N 0.298 120.820 120.500 0.036 0.000 2.738 193 R HA 0.144 4.476 4.340 -0.012 0.000 0.268 193 R C 0.187 176.546 176.300 0.097 0.000 1.062 193 R CA -0.725 55.414 56.100 0.065 0.000 1.158 193 R CB 0.195 30.515 30.300 0.032 0.000 1.046 193 R HN 0.179 nan 8.270 nan 0.000 0.493 194 K N 1.366 121.856 120.400 0.151 0.000 2.543 194 K HA -0.022 4.291 4.320 -0.012 0.000 0.279 194 K C -0.106 176.569 176.600 0.125 0.000 1.001 194 K CA 1.128 57.495 56.287 0.134 0.000 1.088 194 K CB 0.109 32.763 32.500 0.257 0.000 0.863 194 K HN 0.762 nan 8.250 nan 0.000 0.488 195 G N 2.954 111.790 108.800 0.060 0.000 2.569 195 G HA2 0.313 4.266 3.960 -0.012 0.000 0.249 195 G HA3 0.313 4.266 3.960 -0.012 0.000 0.249 195 G C -0.530 174.395 174.900 0.042 0.000 1.216 195 G CA -0.148 44.993 45.100 0.068 0.000 0.845 195 G HN 0.802 nan 8.290 nan 0.000 0.568 196 T N -1.504 113.096 114.554 0.077 0.000 2.940 196 T HA 0.553 4.895 4.350 -0.012 0.000 0.288 196 T C -0.426 174.223 174.700 -0.086 0.000 1.033 196 T CA -0.904 61.171 62.100 -0.042 0.000 1.033 196 T CB 1.828 70.773 68.868 0.128 0.000 1.079 196 T HN 0.297 nan 8.240 nan 0.000 0.496 197 L N 2.548 123.622 121.223 -0.248 0.000 2.281 197 L HA 0.584 4.917 4.340 -0.012 0.000 0.285 197 L C 0.937 177.707 176.870 -0.166 0.000 1.074 197 L CA 0.199 54.900 54.840 -0.232 0.000 0.817 197 L CB 0.175 42.078 42.059 -0.259 0.000 1.168 197 L HN 1.050 nan 8.230 nan 0.000 0.434 198 G N 3.676 112.273 108.800 -0.337 0.000 2.614 198 G HA2 0.473 4.426 3.960 -0.012 0.000 0.239 198 G HA3 0.473 4.426 3.960 -0.012 0.000 0.239 198 G C -0.872 174.113 174.900 0.141 0.000 1.240 198 G CA 0.121 45.027 45.100 -0.323 0.000 0.842 198 G HN 0.992 nan 8.290 nan 0.000 0.584 199 A N 1.112 124.223 122.820 0.486 0.000 2.356 199 A HA 0.767 5.079 4.320 -0.012 0.000 0.310 199 A C -0.302 177.559 177.584 0.461 0.000 1.075 199 A CA -0.629 51.741 52.037 0.555 0.000 0.746 199 A CB 1.284 20.690 19.000 0.677 0.000 1.221 199 A HN 0.618 nan 8.150 nan 0.000 0.443 200 M N 2.305 122.037 119.600 0.220 0.000 2.197 200 M HA 0.325 4.798 4.480 -0.012 0.000 0.301 200 M C -1.593 174.600 176.300 -0.178 0.000 0.987 200 M CA -0.503 54.847 55.300 0.084 0.000 0.921 200 M CB 2.149 34.666 32.600 -0.139 0.000 1.569 200 M HN 0.747 nan 8.290 nan 0.000 0.431 201 D N 3.937 124.356 120.400 0.032 0.000 2.481 201 D HA 0.416 5.048 4.640 -0.012 0.000 0.246 201 D C -1.852 174.570 176.300 0.204 0.000 1.109 201 D CA -0.477 53.403 54.000 -0.200 0.000 0.845 201 D CB 1.662 42.436 40.800 -0.043 0.000 1.160 201 D HN 0.442 nan 8.370 nan 0.000 0.534 202 L N 4.725 125.981 121.223 0.054 0.000 2.297 202 L HA 0.689 5.021 4.340 -0.012 0.000 0.277 202 L C 0.339 177.252 176.870 0.072 0.000 1.040 202 L CA -0.205 54.564 54.840 -0.118 0.000 0.867 202 L CB 0.879 42.458 42.059 -0.799 0.000 1.244 202 L HN 0.423 nan 8.230 nan 0.000 0.433 203 G N 2.259 111.148 108.800 0.150 0.000 2.525 203 G HA2 0.412 4.364 3.960 -0.012 0.000 0.287 203 G HA3 0.412 4.364 3.960 -0.012 0.000 0.287 203 G C 0.707 175.677 174.900 0.117 0.000 1.350 203 G CA -0.160 45.046 45.100 0.177 0.000 1.039 203 G HN 0.713 nan 8.290 nan 0.000 0.513 204 G N -1.320 107.543 108.800 0.105 0.000 2.464 204 G HA2 0.262 4.214 3.960 -0.012 0.000 0.217 204 G HA3 0.262 4.214 3.960 -0.012 0.000 0.217 204 G C 1.203 176.119 174.900 0.028 0.000 1.138 204 G CA 1.619 46.752 45.100 0.055 0.000 0.793 204 G HN 0.998 nan 8.290 nan 0.000 0.539 205 A N -0.602 122.252 122.820 0.057 0.000 2.390 205 A HA 0.605 4.918 4.320 -0.012 0.000 0.225 205 A C 0.911 178.548 177.584 0.089 0.000 1.232 205 A CA 0.999 53.062 52.037 0.043 0.000 0.964 205 A CB 0.415 19.434 19.000 0.032 0.000 1.064 205 A HN 0.750 nan 8.150 nan 0.000 0.525 206 S N -1.831 113.951 115.700 0.137 0.000 2.638 206 S HA 0.723 5.185 4.470 -0.012 0.000 0.274 206 S C -0.700 174.061 174.600 0.268 0.000 1.157 206 S CA -0.217 58.112 58.200 0.214 0.000 0.826 206 S CB 1.660 64.956 63.200 0.159 0.000 1.139 206 S HN 0.332 nan 8.310 nan 0.000 0.474 207 T N 0.682 115.468 114.554 0.387 0.000 2.893 207 T HA 0.667 5.009 4.350 -0.012 0.000 0.293 207 T C -1.731 173.246 174.700 0.461 0.000 1.027 207 T CA -0.331 62.029 62.100 0.433 0.000 0.988 207 T CB 1.609 70.800 68.868 0.539 0.000 1.043 207 T HN 0.658 nan 8.240 nan 0.000 0.461 208 Q N 2.223 122.261 119.800 0.397 0.000 2.345 208 Q HA 0.751 5.084 4.340 -0.012 0.000 0.268 208 Q C -1.028 175.195 176.000 0.373 0.000 1.054 208 Q CA -0.585 55.410 55.803 0.321 0.000 0.835 208 Q CB 2.658 31.524 28.738 0.213 0.000 1.339 208 Q HN 0.726 nan 8.270 nan 0.000 0.447 209 I N 0.283 121.039 120.570 0.309 0.000 2.533 209 I HA 0.682 4.845 4.170 -0.012 0.000 0.290 209 I C -1.449 174.856 176.117 0.312 0.000 1.056 209 I CA -0.227 61.247 61.300 0.291 0.000 1.057 209 I CB 1.903 39.899 38.000 -0.007 0.000 1.240 209 I HN 0.532 nan 8.210 nan 0.000 0.423 210 T N 7.766 122.570 114.554 0.417 0.000 3.071 210 T HA 0.647 4.989 4.350 -0.012 0.000 0.311 210 T C -1.123 173.789 174.700 0.353 0.000 1.042 210 T CA -0.392 61.830 62.100 0.203 0.000 1.028 210 T CB 1.103 70.040 68.868 0.116 0.000 1.068 210 T HN 0.502 nan 8.240 nan 0.000 0.451 211 F N -0.599 119.334 119.950 -0.027 0.000 2.719 211 F HA 0.653 5.173 4.527 -0.012 0.000 0.309 211 F C -0.610 175.110 175.800 -0.133 0.000 1.138 211 F CA -1.365 56.600 58.000 -0.059 0.000 0.943 211 F CB 1.201 40.157 39.000 -0.073 0.000 1.304 211 F HN 0.461 nan 8.300 nan 0.000 0.445 212 E N 1.310 121.603 120.200 0.154 0.000 2.344 212 E HA 0.398 4.741 4.350 -0.012 0.000 0.270 212 E C -1.060 175.631 176.600 0.153 0.000 1.021 212 E CA 0.129 56.583 56.400 0.090 0.000 0.887 212 E CB 1.009 30.901 29.700 0.320 0.000 0.997 212 E HN 0.790 nan 8.360 nan 0.000 0.429 213 T N 1.597 116.158 114.554 0.012 0.000 2.900 213 T HA 0.223 4.565 4.350 -0.012 0.000 0.303 213 T C 0.596 175.309 174.700 0.021 0.000 1.142 213 T CA -0.176 61.960 62.100 0.061 0.000 1.007 213 T CB 1.492 70.341 68.868 -0.031 0.000 1.156 213 T HN 0.548 nan 8.240 nan 0.000 0.490 214 T N 0.164 114.746 114.554 0.047 0.000 3.060 214 T HA 0.267 4.610 4.350 -0.012 0.000 0.249 214 T C 0.827 175.551 174.700 0.041 0.000 1.079 214 T CA -0.165 61.954 62.100 0.032 0.000 1.013 214 T CB 0.013 68.902 68.868 0.034 0.000 0.975 214 T HN 0.386 nan 8.240 nan 0.000 0.518 215 S N 3.681 119.413 115.700 0.053 0.000 2.562 215 S HA 0.362 4.824 4.470 -0.012 0.000 0.281 215 S C -2.227 172.427 174.600 0.089 0.000 1.333 215 S CA -0.854 57.392 58.200 0.077 0.000 1.052 215 S CB 0.423 63.682 63.200 0.097 0.000 0.884 215 S HN 0.329 nan 8.310 nan 0.000 0.506 216 P HA 0.103 nan 4.420 nan 0.000 0.269 216 P C -0.485 176.851 177.300 0.059 0.000 1.209 216 P CA -0.224 62.912 63.100 0.059 0.000 0.776 216 P CB 0.409 32.127 31.700 0.029 0.000 0.876 217 S N 1.414 117.124 115.700 0.018 0.000 2.531 217 S HA 0.063 4.525 4.470 -0.012 0.000 0.279 217 S C 0.634 175.073 174.600 -0.268 0.000 1.305 217 S CA -0.093 58.079 58.200 -0.046 0.000 1.058 217 S CB -0.079 63.118 63.200 -0.005 0.000 0.899 217 S HN 0.402 nan 8.310 nan 0.000 0.493 218 E N 2.018 121.791 120.200 -0.712 0.000 2.514 218 E HA 0.160 4.502 4.350 -0.012 0.000 0.215 218 E C -0.767 175.543 176.600 -0.483 0.000 0.946 218 E CA -0.087 55.872 56.400 -0.735 0.000 1.038 218 E CB 0.585 29.577 29.700 -1.180 0.000 1.069 218 E HN 0.617 nan 8.360 nan 0.000 0.503 219 D N 0.196 120.327 120.400 -0.447 0.000 2.736 219 D HA 0.149 4.782 4.640 -0.012 0.000 0.243 219 D C -2.287 173.958 176.300 -0.092 0.000 1.304 219 D CA -2.141 51.750 54.000 -0.182 0.000 0.934 219 D CB 2.019 42.661 40.800 -0.264 0.000 1.382 219 D HN -0.283 nan 8.370 nan 0.000 0.571 220 P HA 0.023 nan 4.420 nan 0.000 0.219 220 P C 1.310 178.574 177.300 -0.061 0.000 1.146 220 P CA 0.842 63.916 63.100 -0.043 0.000 0.808 220 P CB 0.335 32.020 31.700 -0.025 0.000 0.779 221 G N -0.752 108.015 108.800 -0.055 0.000 2.509 221 G HA2 -0.209 3.743 3.960 -0.012 0.000 0.218 221 G HA3 -0.209 3.743 3.960 -0.012 0.000 0.218 221 G C 1.154 175.974 174.900 -0.134 0.000 1.124 221 G CA 0.577 45.632 45.100 -0.075 0.000 0.776 221 G HN 0.340 nan 8.290 nan 0.000 0.547 222 N N -0.769 117.842 118.700 -0.148 0.000 2.236 222 N HA 0.147 4.879 4.740 -0.012 0.000 0.196 222 N C 0.317 175.636 175.510 -0.318 0.000 1.114 222 N CA -0.158 52.708 53.050 -0.306 0.000 0.859 222 N CB 0.693 39.028 38.487 -0.255 0.000 0.982 222 N HN 0.355 nan 8.380 nan 0.000 0.493 223 E N 1.491 121.576 120.200 -0.191 0.000 2.200 223 E HA 0.321 4.663 4.350 -0.012 0.000 0.283 223 E C -1.238 175.219 176.600 -0.239 0.000 1.015 223 E CA -0.434 55.854 56.400 -0.188 0.000 0.819 223 E CB 0.807 30.463 29.700 -0.073 0.000 1.081 223 E HN -0.183 nan 8.360 nan 0.000 0.397 224 V N 5.457 125.147 119.914 -0.372 0.000 2.588 224 V HA 0.315 4.427 4.120 -0.012 0.000 0.304 224 V C -0.779 175.043 176.094 -0.453 0.000 1.042 224 V CA -0.831 61.266 62.300 -0.339 0.000 0.877 224 V CB 1.851 33.445 31.823 -0.381 0.000 0.996 224 V HN 0.719 nan 8.190 nan 0.000 0.425 225 H N 5.072 124.108 119.070 -0.057 0.000 2.658 225 H HA 0.623 5.172 4.556 -0.011 0.000 0.337 225 H C -1.306 174.052 175.328 0.049 0.000 1.009 225 H CA -0.457 55.623 56.048 0.054 0.000 1.231 225 H CB 2.213 32.020 29.762 0.075 0.000 1.508 225 H HN 0.389 nan 8.280 nan 0.000 0.517 226 L N 2.696 124.052 121.223 0.223 0.000 2.365 226 L HA 0.443 4.776 4.340 -0.012 0.000 0.273 226 L C 0.254 177.274 176.870 0.250 0.000 1.000 226 L CA -0.722 54.220 54.840 0.170 0.000 0.819 226 L CB 2.026 44.161 42.059 0.126 0.000 1.284 226 L HN 0.310 nan 8.230 nan 0.000 0.418 227 R N 3.238 123.814 120.500 0.127 0.000 2.275 227 R HA 0.736 5.068 4.340 -0.012 0.000 0.326 227 R C -1.803 174.509 176.300 0.020 0.000 0.973 227 R CA -0.119 56.041 56.100 0.101 0.000 0.854 227 R CB 0.410 30.725 30.300 0.026 0.000 1.156 227 R HN 0.616 nan 8.270 nan 0.000 0.487 228 L N 5.763 127.025 121.223 0.065 0.000 2.406 228 L HA 0.426 4.759 4.340 -0.012 0.000 0.272 228 L C -0.603 176.293 176.870 0.044 0.000 0.980 228 L CA -1.130 53.618 54.840 -0.152 0.000 0.831 228 L CB 1.513 43.344 42.059 -0.379 0.000 1.253 228 L HN 0.697 nan 8.230 nan 0.000 0.406 229 Y N 2.182 122.494 120.300 0.021 0.000 3.491 229 Y HA -0.251 4.291 4.550 -0.013 0.000 0.215 229 Y C 1.472 177.428 175.900 0.093 0.000 1.219 229 Y CA 1.091 59.229 58.100 0.063 0.000 1.485 229 Y CB -1.920 36.593 38.460 0.088 0.000 1.450 229 Y HN 0.996 nan 8.280 nan 0.000 0.603 230 G N -1.547 107.344 108.800 0.152 0.000 2.179 230 G HA2 -0.271 3.682 3.960 -0.012 0.000 0.260 230 G HA3 -0.271 3.682 3.960 -0.012 0.000 0.260 230 G C 0.037 175.003 174.900 0.110 0.000 0.977 230 G CA 0.275 45.454 45.100 0.132 0.000 0.641 230 G HN 0.458 nan 8.290 nan 0.000 0.533 231 Q N -0.123 119.755 119.800 0.130 0.000 2.306 231 Q HA 0.392 4.725 4.340 -0.012 0.000 0.265 231 Q C -0.633 175.380 176.000 0.023 0.000 1.022 231 Q CA -0.686 55.131 55.803 0.024 0.000 0.853 231 Q CB 1.828 30.562 28.738 -0.007 0.000 1.327 231 Q HN 0.620 nan 8.270 nan 0.000 0.449 232 H N 1.950 120.895 119.070 -0.208 0.000 2.488 232 H HA 0.321 4.868 4.556 -0.014 0.000 0.322 232 H C -1.367 173.771 175.328 -0.317 0.000 1.078 232 H CA -0.415 55.552 56.048 -0.135 0.000 1.260 232 H CB 0.523 30.235 29.762 -0.084 0.000 1.425 232 H HN 0.514 nan 8.280 nan 0.000 0.471 233 Y N 4.161 124.436 120.300 -0.042 0.000 2.328 233 Y HA 0.227 4.772 4.550 -0.010 0.000 0.337 233 Y C 0.371 176.095 175.900 -0.293 0.000 0.966 233 Y CA -0.849 57.167 58.100 -0.139 0.000 1.136 233 Y CB 1.230 39.758 38.460 0.113 0.000 1.170 233 Y HN 0.541 nan 8.280 nan 0.000 0.470 234 R N 3.200 123.523 120.500 -0.294 0.000 2.207 234 R HA 0.693 5.025 4.340 -0.012 0.000 0.334 234 R C -1.789 174.338 176.300 -0.288 0.000 1.013 234 R CA -0.298 55.623 56.100 -0.297 0.000 0.858 234 R CB 0.478 30.651 30.300 -0.212 0.000 1.094 234 R HN 0.581 nan 8.270 nan 0.000 0.457 235 V N 5.132 124.796 119.914 -0.418 0.000 2.823 235 V HA 0.312 4.424 4.120 -0.012 0.000 0.312 235 V C -1.198 174.622 176.094 -0.456 0.000 1.072 235 V CA -0.921 61.080 62.300 -0.499 0.000 0.937 235 V CB 1.832 33.200 31.823 -0.757 0.000 1.013 235 V HN 0.699 nan 8.190 nan 0.000 0.430 236 Y N 2.324 122.230 120.300 -0.657 0.000 2.361 236 Y HA 0.720 5.262 4.550 -0.014 0.000 0.332 236 Y C -0.014 175.561 175.900 -0.542 0.000 1.101 236 Y CA 0.050 57.778 58.100 -0.621 0.000 1.137 236 Y CB 1.938 39.844 38.460 -0.924 0.000 1.207 236 Y HN 0.670 nan 8.280 nan 0.000 0.463 237 T N 4.494 118.367 114.554 -1.136 0.000 2.916 237 T HA 0.425 4.767 4.350 -0.012 0.000 0.305 237 T C -2.403 171.800 174.700 -0.829 0.000 1.119 237 T CA -0.445 61.201 62.100 -0.756 0.000 1.008 237 T CB 0.776 69.381 68.868 -0.438 0.000 1.129 237 T HN 0.845 nan 8.240 nan 0.000 0.480 238 H N 0.687 119.443 119.070 -0.525 0.000 2.996 238 H HA 0.662 5.210 4.556 -0.013 0.000 0.368 238 H C -1.357 173.842 175.328 -0.216 0.000 1.185 238 H CA -0.373 55.421 56.048 -0.423 0.000 1.160 238 H CB 2.100 31.590 29.762 -0.454 0.000 1.820 238 H HN 0.530 nan 8.280 nan 0.000 0.547 239 S N 3.925 119.114 115.700 -0.851 0.000 2.478 239 S HA 0.428 4.891 4.470 -0.012 0.000 0.312 239 S C -1.403 172.873 174.600 -0.541 0.000 1.094 239 S CA -0.580 57.374 58.200 -0.409 0.000 1.081 239 S CB 0.024 63.061 63.200 -0.272 0.000 1.007 239 S HN 0.411 nan 8.310 nan 0.000 0.475 240 F N 4.954 124.935 119.950 0.051 0.000 2.334 240 F HA 0.381 4.900 4.527 -0.012 0.000 0.365 240 F C 0.238 176.199 175.800 0.269 0.000 1.124 240 F CA -0.731 57.374 58.000 0.175 0.000 1.166 240 F CB 0.740 39.859 39.000 0.199 0.000 1.355 240 F HN 0.435 nan 8.300 nan 0.000 0.532 241 L N 3.632 125.037 121.223 0.303 0.000 2.456 241 L HA 0.122 4.455 4.340 -0.012 0.000 0.272 241 L C 0.705 177.782 176.870 0.345 0.000 1.189 241 L CA 0.319 55.305 54.840 0.244 0.000 0.846 241 L CB 0.055 42.190 42.059 0.126 0.000 1.111 241 L HN 0.883 nan 8.230 nan 0.000 0.475 242 c N 2.879 121.593 118.600 0.189 0.000 4.933 242 c HA -0.214 4.348 4.570 -0.012 0.000 0.249 242 c C 0.821 174.829 174.090 -0.137 0.000 1.406 242 c CA 0.646 56.985 56.329 0.017 0.000 1.505 242 c CB -3.098 39.392 42.510 -0.033 0.000 1.870 242 c HN 0.855 nan 8.230 nan 0.000 0.651 243 Y N 0.976 121.349 120.300 0.122 0.000 2.607 243 Y HA 0.445 4.988 4.550 -0.012 0.000 0.266 243 Y C 1.559 177.500 175.900 0.068 0.000 1.178 243 Y CA 0.643 58.808 58.100 0.108 0.000 1.226 243 Y CB -0.030 38.658 38.460 0.379 0.000 1.144 243 Y HN 0.479 nan 8.280 nan 0.000 0.528 244 G N -0.079 108.777 108.800 0.093 0.000 2.562 244 G HA2 0.133 4.086 3.960 -0.012 0.000 0.275 244 G HA3 0.133 4.086 3.960 -0.012 0.000 0.275 244 G C 0.958 175.792 174.900 -0.109 0.000 1.196 244 G CA -0.523 44.608 45.100 0.052 0.000 0.908 244 G HN 0.303 nan 8.290 nan 0.000 0.524 245 R N -0.529 119.926 120.500 -0.076 0.000 2.083 245 R HA -0.119 4.214 4.340 -0.012 0.000 0.237 245 R C 1.541 177.742 176.300 -0.165 0.000 1.137 245 R CA 2.079 58.096 56.100 -0.140 0.000 0.951 245 R CB -0.241 30.022 30.300 -0.061 0.000 0.851 245 R HN 0.577 nan 8.270 nan 0.000 0.434 246 D N 0.083 120.420 120.400 -0.105 0.000 2.144 246 D HA -0.134 4.498 4.640 -0.012 0.000 0.200 246 D C 2.073 178.294 176.300 -0.131 0.000 0.978 246 D CA 0.863 54.802 54.000 -0.100 0.000 0.833 246 D CB -0.108 40.657 40.800 -0.058 0.000 0.961 246 D HN 0.293 nan 8.370 nan 0.000 0.470 247 Q N 0.191 119.902 119.800 -0.147 0.000 2.123 247 Q HA -0.044 4.288 4.340 -0.012 0.000 0.199 247 Q C 2.370 178.204 176.000 -0.276 0.000 0.966 247 Q CA 0.363 56.057 55.803 -0.180 0.000 0.845 247 Q CB -0.081 28.567 28.738 -0.150 0.000 0.907 247 Q HN 0.326 nan 8.270 nan 0.000 0.439 248 I N 0.900 121.240 120.570 -0.384 0.000 2.226 248 I HA -0.246 3.916 4.170 -0.012 0.000 0.245 248 I C 2.393 178.310 176.117 -0.333 0.000 1.100 248 I CA 1.070 62.057 61.300 -0.521 0.000 1.374 248 I CB -1.104 36.339 38.000 -0.928 0.000 1.057 248 I HN 0.179 nan 8.210 nan 0.000 0.413 249 L N -0.364 120.716 121.223 -0.239 0.000 2.046 249 L HA -0.240 4.093 4.340 -0.012 0.000 0.208 249 L C 2.585 179.392 176.870 -0.106 0.000 1.077 249 L CA 0.925 55.694 54.840 -0.119 0.000 0.747 249 L CB -0.587 41.428 42.059 -0.073 0.000 0.896 249 L HN 0.203 nan 8.230 nan 0.000 0.432 250 L N -0.175 120.963 121.223 -0.141 0.000 2.046 250 L HA -0.192 4.141 4.340 -0.012 0.000 0.208 250 L C 2.740 179.487 176.870 -0.206 0.000 1.077 250 L CA 1.714 56.460 54.840 -0.157 0.000 0.747 250 L CB -0.385 41.581 42.059 -0.155 0.000 0.896 250 L HN 0.079 nan 8.230 nan 0.000 0.432 251 R N -1.178 119.189 120.500 -0.222 0.000 2.092 251 R HA -0.094 4.238 4.340 -0.012 0.000 0.231 251 R C 2.234 178.400 176.300 -0.223 0.000 1.119 251 R CA 1.340 57.303 56.100 -0.228 0.000 0.970 251 R CB -0.387 29.748 30.300 -0.274 0.000 0.864 251 R HN 0.346 nan 8.270 nan 0.000 0.440 252 L N 0.292 121.388 121.223 -0.212 0.000 2.093 252 L HA -0.169 4.164 4.340 -0.012 0.000 0.208 252 L C 2.310 178.971 176.870 -0.348 0.000 1.085 252 L CA 0.594 55.309 54.840 -0.207 0.000 0.755 252 L CB -0.376 41.632 42.059 -0.085 0.000 0.904 252 L HN 0.203 nan 8.230 nan 0.000 0.435 253 L N 0.239 121.290 121.223 -0.287 0.000 2.017 253 L HA -0.124 4.209 4.340 -0.012 0.000 0.208 253 L C 2.623 179.269 176.870 -0.373 0.000 1.073 253 L CA 2.040 56.647 54.840 -0.390 0.000 0.745 253 L CB -0.767 41.180 42.059 -0.186 0.000 0.894 253 L HN 0.126 nan 8.230 nan 0.000 0.432 254 A N -1.473 121.157 122.820 -0.318 0.000 1.877 254 A HA -0.236 4.077 4.320 -0.012 0.000 0.216 254 A C 2.533 180.021 177.584 -0.160 0.000 1.186 254 A CA 2.043 53.920 52.037 -0.266 0.000 0.620 254 A CB -1.230 17.616 19.000 -0.257 0.000 0.822 254 A HN 0.542 nan 8.150 nan 0.000 0.443 255 S N -0.591 114.985 115.700 -0.207 0.000 2.368 255 S HA -0.038 4.424 4.470 -0.012 0.000 0.225 255 S C 2.197 176.631 174.600 -0.276 0.000 1.030 255 S CA 1.568 59.646 58.200 -0.203 0.000 0.999 255 S CB -0.484 62.601 63.200 -0.191 0.000 0.844 255 S HN 0.817 nan 8.310 nan 0.000 0.459 256 A N 1.281 123.870 122.820 -0.385 0.000 1.902 256 A HA 0.035 4.348 4.320 -0.012 0.000 0.217 256 A C 2.198 179.574 177.584 -0.347 0.000 1.181 256 A CA 1.383 53.161 52.037 -0.431 0.000 0.623 256 A CB -0.808 17.695 19.000 -0.829 0.000 0.818 256 A HN 0.566 nan 8.150 nan 0.000 0.443 257 L N -0.858 120.192 121.223 -0.288 0.000 2.042 257 L HA -0.273 4.059 4.340 -0.012 0.000 0.210 257 L C 2.939 179.726 176.870 -0.139 0.000 1.076 257 L CA 2.036 56.775 54.840 -0.168 0.000 0.749 257 L CB -0.406 41.606 42.059 -0.078 0.000 0.893 257 L HN 0.673 nan 8.230 nan 0.000 0.432 258 Q N 0.286 120.001 119.800 -0.142 0.000 2.049 258 Q HA -0.162 4.171 4.340 -0.012 0.000 0.198 258 Q C 2.211 178.085 176.000 -0.211 0.000 0.971 258 Q CA 1.563 57.285 55.803 -0.135 0.000 0.833 258 Q CB 0.032 28.707 28.738 -0.105 0.000 0.896 258 Q HN 0.505 nan 8.270 nan 0.000 0.434 259 I N -0.478 119.892 120.570 -0.334 0.000 2.585 259 I HA -0.134 4.028 4.170 -0.012 0.000 0.254 259 I C 1.766 177.513 176.117 -0.617 0.000 1.129 259 I CA 0.608 61.600 61.300 -0.514 0.000 1.455 259 I CB 0.030 37.581 38.000 -0.749 0.000 1.111 259 I HN 0.309 nan 8.210 nan 0.000 0.433 260 H N 0.143 118.971 119.070 -0.403 0.000 2.800 260 H HA 0.303 4.851 4.556 -0.013 0.000 0.257 260 H C 0.568 175.569 175.328 -0.545 0.000 0.967 260 H CA 0.001 55.628 56.048 -0.700 0.000 1.192 260 H CB 0.538 29.460 29.762 -1.399 0.000 1.441 260 H HN 0.078 nan 8.280 nan 0.000 0.461 261 R N 0.070 120.427 120.500 -0.238 0.000 3.946 261 R HA -0.195 4.138 4.340 -0.012 0.000 0.329 261 R C -0.759 175.556 176.300 0.025 0.000 1.209 261 R CA 1.293 57.339 56.100 -0.090 0.000 0.909 261 R CB -2.548 27.748 30.300 -0.007 0.000 1.355 261 R HN 0.251 nan 8.270 nan 0.000 0.539 262 F N -3.900 116.068 119.950 0.030 0.000 2.664 262 F HA 0.646 5.166 4.527 -0.012 0.000 0.317 262 F C -0.142 175.635 175.800 -0.039 0.000 1.108 262 F CA -1.697 56.310 58.000 0.013 0.000 0.957 262 F CB 0.930 39.940 39.000 0.017 0.000 1.365 262 F HN -0.144 nan 8.300 nan 0.000 0.475 263 H N 3.061 122.209 119.070 0.130 0.000 2.638 263 H HA 0.403 4.952 4.556 -0.013 0.000 0.303 263 H C -2.225 173.140 175.328 0.061 0.000 1.034 263 H CA -2.925 53.023 56.048 -0.166 0.000 1.225 263 H CB 1.963 31.272 29.762 -0.755 0.000 1.394 263 H HN 0.377 nan 8.280 nan 0.000 0.477 264 P HA -0.086 nan 4.420 nan 0.000 0.223 264 P C 1.041 178.455 177.300 0.190 0.000 1.151 264 P CA 0.616 63.876 63.100 0.266 0.000 0.787 264 P CB 0.251 32.034 31.700 0.139 0.000 0.788 265 c N -2.538 116.180 118.600 0.197 0.000 2.481 265 c HA 0.084 4.647 4.570 -0.012 0.000 0.275 265 c C 1.287 175.382 174.090 0.008 0.000 1.419 265 c CA -0.464 55.887 56.329 0.037 0.000 1.773 265 c CB -1.529 40.985 42.510 0.008 0.000 1.862 265 c HN 0.215 nan 8.230 nan 0.000 0.530 266 W N 1.877 123.004 121.300 -0.290 0.000 2.237 266 W HA 0.340 4.993 4.660 -0.013 0.000 0.335 266 W C -2.362 174.118 176.519 -0.065 0.000 1.230 266 W CA -2.897 54.298 57.345 -0.249 0.000 1.253 266 W CB -0.712 28.623 29.460 -0.209 0.000 1.129 266 W HN -0.036 nan 8.180 nan 0.000 0.590 267 P HA 0.069 nan 4.420 nan 0.000 0.275 267 P C -0.389 177.027 177.300 0.193 0.000 1.228 267 P CA -0.441 62.765 63.100 0.176 0.000 0.786 267 P CB 0.701 32.552 31.700 0.251 0.000 0.927 268 K N 1.679 122.180 120.400 0.169 0.000 2.447 268 K HA 0.250 4.563 4.320 -0.012 0.000 0.281 268 K C 1.102 177.815 176.600 0.188 0.000 1.031 268 K CA 1.019 57.389 56.287 0.137 0.000 1.019 268 K CB -0.806 31.747 32.500 0.089 0.000 0.918 268 K HN 0.794 nan 8.250 nan 0.000 0.476 269 G N 3.120 112.008 108.800 0.147 0.000 2.213 269 G HA2 -0.293 3.660 3.960 -0.012 0.000 0.226 269 G HA3 -0.293 3.660 3.960 -0.012 0.000 0.226 269 G C -0.596 174.361 174.900 0.095 0.000 0.992 269 G CA 0.131 45.337 45.100 0.176 0.000 0.632 269 G HN 0.668 nan 8.290 nan 0.000 0.511 270 Y N 2.671 122.832 120.300 -0.232 0.000 2.313 270 Y HA 0.591 5.134 4.550 -0.012 0.000 0.332 270 Y C 0.394 176.092 175.900 -0.336 0.000 1.071 270 Y CA -0.188 57.498 58.100 -0.690 0.000 1.169 270 Y CB 1.419 39.157 38.460 -1.205 0.000 1.192 270 Y HN 0.701 nan 8.280 nan 0.000 0.487 271 S N 3.835 118.859 115.700 -1.127 0.000 2.579 271 S HA 0.799 5.261 4.470 -0.012 0.000 0.272 271 S C -0.890 173.178 174.600 -0.886 0.000 1.141 271 S CA -0.640 57.137 58.200 -0.705 0.000 0.843 271 S CB 2.070 65.114 63.200 -0.260 0.000 1.122 271 S HN 0.819 nan 8.310 nan 0.000 0.468 272 T N 0.553 114.848 114.554 -0.431 0.000 2.802 272 T HA 0.445 4.787 4.350 -0.012 0.000 0.311 272 T C -2.061 172.601 174.700 -0.064 0.000 1.405 272 T CA -0.526 61.400 62.100 -0.289 0.000 1.016 272 T CB 1.756 70.441 68.868 -0.306 0.000 1.352 272 T HN 0.621 nan 8.240 nan 0.000 0.498 273 Q N 2.323 122.097 119.800 -0.044 0.000 2.322 273 Q HA 0.422 4.754 4.340 -0.012 0.000 0.256 273 Q C -0.545 175.473 176.000 0.030 0.000 0.960 273 Q CA -0.242 55.561 55.803 0.000 0.000 0.934 273 Q CB 1.351 30.082 28.738 -0.012 0.000 1.200 273 Q HN 0.483 nan 8.270 nan 0.000 0.435 274 V N 4.534 124.481 119.914 0.056 0.000 2.407 274 V HA 0.252 4.364 4.120 -0.012 0.000 0.278 274 V C 0.397 176.512 176.094 0.035 0.000 1.037 274 V CA -0.568 61.769 62.300 0.062 0.000 0.900 274 V CB 1.072 32.944 31.823 0.082 0.000 0.983 274 V HN 0.623 nan 8.190 nan 0.000 0.459 275 L N 5.717 126.954 121.223 0.024 0.000 2.295 275 L HA 0.286 4.619 4.340 -0.012 0.000 0.288 275 L C 1.222 178.105 176.870 0.021 0.000 1.079 275 L CA -0.050 54.802 54.840 0.020 0.000 0.830 275 L CB 0.874 42.941 42.059 0.013 0.000 1.200 275 L HN 0.656 nan 8.230 nan 0.000 0.438 276 L N 2.487 123.740 121.223 0.050 0.000 2.083 276 L HA -0.219 4.114 4.340 -0.012 0.000 0.209 276 L C 2.532 179.478 176.870 0.128 0.000 1.083 276 L CA 1.117 56.018 54.840 0.103 0.000 0.752 276 L CB -0.385 41.778 42.059 0.173 0.000 0.899 276 L HN 0.800 nan 8.230 nan 0.000 0.433 277 Q N 0.849 120.702 119.800 0.088 0.000 2.133 277 Q HA -0.287 4.045 4.340 -0.012 0.000 0.208 277 Q C 1.848 177.871 176.000 0.038 0.000 0.991 277 Q CA 2.160 58.007 55.803 0.073 0.000 0.867 277 Q CB -0.062 28.702 28.738 0.042 0.000 0.911 277 Q HN 0.606 nan 8.270 nan 0.000 0.417 278 E N -0.597 119.604 120.200 0.001 0.000 2.204 278 E HA -0.112 4.230 4.350 -0.012 0.000 0.194 278 E C 2.088 178.635 176.600 -0.087 0.000 0.989 278 E CA 1.058 57.439 56.400 -0.031 0.000 0.824 278 E CB 0.175 29.857 29.700 -0.029 0.000 0.756 278 E HN 0.215 nan 8.360 nan 0.000 0.477 279 V N 0.193 120.011 119.914 -0.160 0.000 2.379 279 V HA -0.210 3.902 4.120 -0.012 0.000 0.245 279 V C 1.256 177.075 176.094 -0.458 0.000 1.044 279 V CA 1.550 63.611 62.300 -0.398 0.000 1.036 279 V CB -0.341 31.072 31.823 -0.683 0.000 0.664 279 V HN 0.276 nan 8.190 nan 0.000 0.453 280 Y N 0.365 120.643 120.300 -0.035 0.000 2.507 280 Y HA 0.128 4.671 4.550 -0.013 0.000 0.254 280 Y C 2.324 178.206 175.900 -0.030 0.000 1.171 280 Y CA -0.125 57.952 58.100 -0.038 0.000 1.238 280 Y CB -0.300 38.137 38.460 -0.038 0.000 1.148 280 Y HN 0.411 nan 8.280 nan 0.000 0.525 281 Q N -0.722 119.115 119.800 0.063 0.000 2.311 281 Q HA 0.013 4.346 4.340 -0.012 0.000 0.203 281 Q C 1.012 177.023 176.000 0.018 0.000 0.954 281 Q CA 0.548 56.374 55.803 0.039 0.000 0.885 281 Q CB 0.011 28.761 28.738 0.020 0.000 0.963 281 Q HN 0.197 nan 8.270 nan 0.000 0.471 282 S N 1.606 117.304 115.700 -0.003 0.000 2.564 282 S HA 0.141 4.604 4.470 -0.012 0.000 0.278 282 S C -1.807 172.793 174.600 0.000 0.000 1.333 282 S CA -1.469 56.723 58.200 -0.014 0.000 1.048 282 S CB 0.934 64.108 63.200 -0.044 0.000 0.900 282 S HN 0.018 nan 8.310 nan 0.000 0.505 283 P HA -0.029 nan 4.420 nan 0.000 0.221 283 P C 0.953 178.255 177.300 0.003 0.000 1.145 283 P CA 0.914 64.020 63.100 0.010 0.000 0.795 283 P CB -0.076 31.633 31.700 0.014 0.000 0.775 284 c N -1.863 116.725 118.600 -0.020 0.000 2.448 284 c HA -0.002 4.560 4.570 -0.012 0.000 0.280 284 c C 2.224 176.281 174.090 -0.055 0.000 1.398 284 c CA 1.695 57.995 56.329 -0.048 0.000 1.774 284 c CB -1.740 40.715 42.510 -0.092 0.000 1.888 284 c HN 0.361 nan 8.230 nan 0.000 0.519 285 T N -2.263 112.274 114.554 -0.028 0.000 3.004 285 T HA 0.134 4.477 4.350 -0.012 0.000 0.266 285 T C 1.335 176.099 174.700 0.106 0.000 0.986 285 T CA 0.148 62.248 62.100 0.000 0.000 0.902 285 T CB -0.466 68.359 68.868 -0.072 0.000 1.118 285 T HN 0.532 nan 8.240 nan 0.000 0.522 286 M N 1.063 120.710 119.600 0.078 0.000 2.358 286 M HA 0.283 4.755 4.480 -0.012 0.000 0.264 286 M C 2.239 178.567 176.300 0.047 0.000 1.064 286 M CA 1.676 57.028 55.300 0.086 0.000 1.093 286 M CB -0.951 31.680 32.600 0.051 0.000 1.401 286 M HN 0.171 nan 8.290 nan 0.000 0.440 287 G N 0.462 109.284 108.800 0.036 0.000 2.509 287 G HA2 -0.045 3.908 3.960 -0.012 0.000 0.218 287 G HA3 -0.045 3.908 3.960 -0.012 0.000 0.218 287 G C 0.756 175.664 174.900 0.013 0.000 1.124 287 G CA 0.203 45.314 45.100 0.018 0.000 0.776 287 G HN 0.560 nan 8.290 nan 0.000 0.547 297 A N 1.087 123.920 122.820 0.021 0.000 1.911 297 A HA 0.520 4.832 4.320 -0.012 0.000 0.212 297 A C 0.580 178.182 177.584 0.030 0.000 1.189 297 A CA 0.826 52.879 52.037 0.026 0.000 0.639 297 A CB -0.026 18.985 19.000 0.018 0.000 0.839 297 A HN 0.444 nan 8.150 nan 0.000 0.449 298 I N 0.512 121.097 120.570 0.025 0.000 2.545 298 I HA 0.467 4.630 4.170 -0.012 0.000 0.292 298 I C -1.052 175.080 176.117 0.026 0.000 1.040 298 I CA -1.085 60.230 61.300 0.025 0.000 1.068 298 I CB 2.381 40.391 38.000 0.017 0.000 1.251 298 I HN 0.100 nan 8.210 nan 0.000 0.424 299 V N 1.358 121.291 119.914 0.032 0.000 2.789 299 V HA 0.595 4.707 4.120 -0.012 0.000 0.311 299 V C -0.186 175.932 176.094 0.039 0.000 1.073 299 V CA -0.526 61.794 62.300 0.033 0.000 0.921 299 V CB 1.717 33.560 31.823 0.034 0.000 1.009 299 V HN 0.674 nan 8.190 nan 0.000 0.426 300 S N 4.105 119.827 115.700 0.035 0.000 2.528 300 S HA 0.720 5.182 4.470 -0.012 0.000 0.277 300 S C -0.477 174.167 174.600 0.073 0.000 1.297 300 S CA -0.201 58.023 58.200 0.040 0.000 1.052 300 S CB 0.845 64.060 63.200 0.024 0.000 0.917 300 S HN 0.883 nan 8.310 nan 0.000 0.492 301 L N 3.033 124.328 121.223 0.121 0.000 2.436 301 L HA 0.590 4.923 4.340 -0.012 0.000 0.268 301 L C -0.705 176.342 176.870 0.294 0.000 0.974 301 L CA 0.093 55.049 54.840 0.193 0.000 0.826 301 L CB 2.091 44.261 42.059 0.186 0.000 1.291 301 L HN 0.611 nan 8.230 nan 0.000 0.406 302 S N 1.917 117.778 115.700 0.269 0.000 2.536 302 S HA 0.860 5.323 4.470 -0.012 0.000 0.298 302 S C -0.099 174.728 174.600 0.379 0.000 1.083 302 S CA -0.334 58.021 58.200 0.258 0.000 0.995 302 S CB 1.760 65.037 63.200 0.128 0.000 1.058 302 S HN 0.906 nan 8.310 nan 0.000 0.488 303 G N 0.188 109.225 108.800 0.396 0.000 2.537 303 G HA2 0.461 4.413 3.960 -0.012 0.000 0.273 303 G HA3 0.461 4.413 3.960 -0.012 0.000 0.273 303 G C 0.598 175.616 174.900 0.197 0.000 1.189 303 G CA -0.139 45.196 45.100 0.391 0.000 0.881 303 G HN 0.768 nan 8.290 nan 0.000 0.535 304 T N -3.603 111.041 114.554 0.149 0.000 3.087 304 T HA 0.232 4.575 4.350 -0.012 0.000 0.283 304 T C 0.816 175.529 174.700 0.021 0.000 0.956 304 T CA 0.825 62.925 62.100 0.000 0.000 0.894 304 T CB 0.030 68.755 68.868 -0.239 0.000 1.160 304 T HN 1.049 nan 8.240 nan 0.000 0.532 305 S N 2.111 117.860 115.700 0.083 0.000 3.628 305 S HA -0.145 4.318 4.470 -0.012 0.000 0.373 305 S C -0.164 174.463 174.600 0.044 0.000 0.968 305 S CA 0.474 58.718 58.200 0.073 0.000 1.215 305 S CB -1.924 61.319 63.200 0.073 0.000 0.912 305 S HN 0.779 nan 8.310 nan 0.000 0.495 306 N N 0.584 119.313 118.700 0.049 0.000 2.707 306 N HA 0.597 5.330 4.740 -0.012 0.000 0.235 306 N C 0.752 176.292 175.510 0.050 0.000 1.028 306 N CA 0.216 53.286 53.050 0.033 0.000 0.906 306 N CB 0.891 39.389 38.487 0.018 0.000 1.131 306 N HN 0.361 nan 8.380 nan 0.000 0.509 307 A N 2.319 125.164 122.820 0.042 0.000 1.933 307 A HA -0.116 4.197 4.320 -0.012 0.000 0.218 307 A C 1.905 179.515 177.584 0.043 0.000 1.175 307 A CA 1.800 53.863 52.037 0.043 0.000 0.628 307 A CB -0.483 18.534 19.000 0.029 0.000 0.814 307 A HN 0.585 nan 8.150 nan 0.000 0.444 308 T N 0.138 114.714 114.554 0.037 0.000 2.777 308 T HA -0.016 4.326 4.350 -0.012 0.000 0.266 308 T C 1.786 176.519 174.700 0.056 0.000 1.040 308 T CA 1.210 63.334 62.100 0.040 0.000 1.141 308 T CB -0.272 68.615 68.868 0.033 0.000 0.868 308 T HN 0.340 nan 8.240 nan 0.000 0.444 309 L N 0.433 121.690 121.223 0.058 0.000 2.141 309 L HA -0.070 4.262 4.340 -0.012 0.000 0.209 309 L C 2.889 179.808 176.870 0.081 0.000 1.094 309 L CA 0.701 55.582 54.840 0.067 0.000 0.763 309 L CB -0.456 41.619 42.059 0.027 0.000 0.908 309 L HN 0.450 nan 8.230 nan 0.000 0.437 310 c N 0.180 118.829 118.600 0.082 0.000 2.432 310 c HA -0.186 4.377 4.570 -0.012 0.000 0.277 310 c C 3.092 177.242 174.090 0.100 0.000 1.249 310 c CA 0.990 57.378 56.329 0.099 0.000 1.725 310 c CB -0.700 41.869 42.510 0.099 0.000 2.028 310 c HN 0.498 nan 8.230 nan 0.000 0.477 311 R N 0.389 120.941 120.500 0.088 0.000 2.096 311 R HA -0.166 4.167 4.340 -0.012 0.000 0.240 311 R C 1.750 178.108 176.300 0.097 0.000 1.139 311 R CA 2.524 58.679 56.100 0.091 0.000 0.952 311 R CB -0.616 29.725 30.300 0.067 0.000 0.854 311 R HN 0.566 nan 8.270 nan 0.000 0.436 312 D N 0.559 121.012 120.400 0.089 0.000 2.117 312 D HA -0.160 4.472 4.640 -0.012 0.000 0.197 312 D C 1.872 178.225 176.300 0.087 0.000 0.987 312 D CA 0.754 54.806 54.000 0.087 0.000 0.829 312 D CB -0.226 40.629 40.800 0.091 0.000 0.961 312 D HN 0.168 nan 8.370 nan 0.000 0.460 313 L N 0.574 121.853 121.223 0.093 0.000 2.017 313 L HA -0.137 4.196 4.340 -0.012 0.000 0.208 313 L C 2.312 179.214 176.870 0.053 0.000 1.073 313 L CA 1.199 56.074 54.840 0.059 0.000 0.745 313 L CB -0.397 41.695 42.059 0.054 0.000 0.894 313 L HN -0.115 nan 8.230 nan 0.000 0.432 314 V N -0.576 119.399 119.914 0.102 0.000 2.407 314 V HA -0.259 3.854 4.120 -0.012 0.000 0.248 314 V C 2.702 178.927 176.094 0.218 0.000 1.055 314 V CA 1.601 63.996 62.300 0.159 0.000 1.049 314 V CB -0.944 31.017 31.823 0.230 0.000 0.662 314 V HN 0.737 nan 8.190 nan 0.000 0.455 315 S N 0.787 116.605 115.700 0.198 0.000 2.419 315 S HA -0.250 4.213 4.470 -0.012 0.000 0.235 315 S C 1.976 176.700 174.600 0.206 0.000 1.019 315 S CA 1.367 59.709 58.200 0.236 0.000 0.982 315 S CB -0.569 62.709 63.200 0.130 0.000 0.789 315 S HN 0.626 nan 8.310 nan 0.000 0.490 316 R N 0.661 121.218 120.500 0.095 0.000 2.285 316 R HA 0.215 4.548 4.340 -0.012 0.000 0.213 316 R C 1.855 178.144 176.300 -0.017 0.000 1.068 316 R CA 0.862 56.985 56.100 0.039 0.000 1.004 316 R CB -0.557 29.741 30.300 -0.003 0.000 0.873 316 R HN 0.463 nan 8.270 nan 0.000 0.467 317 L N -0.177 120.972 121.223 -0.123 0.000 2.376 317 L HA -0.021 4.311 4.340 -0.012 0.000 0.219 317 L C 0.002 176.610 176.870 -0.437 0.000 1.133 317 L CA 0.658 55.280 54.840 -0.364 0.000 0.816 317 L CB -0.009 41.671 42.059 -0.632 0.000 0.933 317 L HN -0.008 nan 8.230 nan 0.000 0.449 318 F N -0.201 119.769 119.950 0.034 0.000 2.403 318 F HA 0.307 4.827 4.527 -0.013 0.000 0.355 318 F C 0.374 176.230 175.800 0.093 0.000 1.119 318 F CA -1.050 56.915 58.000 -0.058 0.000 1.007 318 F CB 0.541 39.340 39.000 -0.335 0.000 1.194 318 F HN -0.166 nan 8.300 nan 0.000 0.443 319 N N 4.936 123.843 118.700 0.346 0.000 2.414 319 N HA 0.245 4.978 4.740 -0.012 0.000 0.256 319 N C 0.212 175.890 175.510 0.280 0.000 1.029 319 N CA -0.207 53.000 53.050 0.261 0.000 0.948 319 N CB 0.848 39.472 38.487 0.229 0.000 1.102 319 N HN 0.757 nan 8.380 nan 0.000 0.496 320 I N 0.892 121.590 120.570 0.213 0.000 3.927 320 I HA 0.201 4.364 4.170 -0.012 0.000 0.332 320 I C 1.026 177.227 176.117 0.141 0.000 1.485 320 I CA -0.308 61.110 61.300 0.197 0.000 1.131 320 I CB 0.101 38.203 38.000 0.170 0.000 1.092 320 I HN 0.278 nan 8.210 nan 0.000 0.410 321 S N -0.396 115.381 115.700 0.127 0.000 2.470 321 S HA 0.113 4.576 4.470 -0.012 0.000 0.225 321 S C 0.865 175.513 174.600 0.081 0.000 1.006 321 S CA 0.124 58.378 58.200 0.091 0.000 0.934 321 S CB -0.084 63.163 63.200 0.080 0.000 0.778 321 S HN 0.456 nan 8.310 nan 0.000 0.517 322 S N -0.795 114.964 115.700 0.098 0.000 2.536 322 S HA 0.606 5.068 4.470 -0.012 0.000 0.271 322 S C -1.694 172.965 174.600 0.099 0.000 1.134 322 S CA -0.633 57.614 58.200 0.078 0.000 0.897 322 S CB 1.807 65.042 63.200 0.059 0.000 1.094 322 S HN 0.511 nan 8.310 nan 0.000 0.473 323 c N 6.747 125.393 118.600 0.075 0.000 2.620 323 c HA 0.658 5.220 4.570 -0.012 0.000 0.356 323 c C -1.946 172.149 174.090 0.009 0.000 1.082 323 c CA -1.308 55.084 56.329 0.105 0.000 1.293 323 c CB 1.137 43.741 42.510 0.157 0.000 1.836 323 c HN 0.846 nan 8.230 nan 0.000 0.453 324 P HA 0.200 nan 4.420 nan 0.000 0.249 324 P C -0.122 176.867 177.300 -0.517 0.000 1.229 324 P CA 0.404 63.283 63.100 -0.367 0.000 0.788 324 P CB 0.016 31.400 31.700 -0.527 0.000 1.072 325 F N 0.256 120.242 119.950 0.060 0.000 2.585 325 F HA 0.285 4.803 4.527 -0.014 0.000 0.350 325 F C 2.270 178.117 175.800 0.080 0.000 1.074 325 F CA -0.650 57.389 58.000 0.065 0.000 1.032 325 F CB 0.201 39.305 39.000 0.172 0.000 1.330 325 F HN -0.326 nan 8.300 nan 0.000 0.495 326 S N -0.751 115.133 115.700 0.306 0.000 2.402 326 S HA -0.069 4.393 4.470 -0.012 0.000 0.229 326 S C 0.332 175.051 174.600 0.198 0.000 1.021 326 S CA 0.858 59.175 58.200 0.195 0.000 0.974 326 S CB -0.178 63.115 63.200 0.156 0.000 0.800 326 S HN 0.676 nan 8.310 nan 0.000 0.484 327 Q N -1.063 118.914 119.800 0.295 0.000 2.320 327 Q HA 0.555 4.888 4.340 -0.012 0.000 0.272 327 Q C -2.118 174.013 176.000 0.219 0.000 1.023 327 Q CA -0.822 55.089 55.803 0.180 0.000 0.855 327 Q CB 1.981 30.773 28.738 0.090 0.000 1.367 327 Q HN 0.430 nan 8.270 nan 0.000 0.406 328 c N 1.295 119.996 118.600 0.169 0.000 2.667 328 c HA 0.610 5.173 4.570 -0.012 0.000 0.323 328 c C 1.453 175.690 174.090 0.245 0.000 1.214 328 c CA -0.066 56.378 56.329 0.192 0.000 1.721 328 c CB 1.840 44.510 42.510 0.266 0.000 2.275 328 c HN 1.095 nan 8.230 nan 0.000 0.491 329 S N 1.264 117.098 115.700 0.224 0.000 2.315 329 S HA 0.369 4.832 4.470 -0.012 0.000 0.196 329 S C -0.042 174.832 174.600 0.456 0.000 1.045 329 S CA 0.688 59.094 58.200 0.343 0.000 1.055 329 S CB -0.333 63.071 63.200 0.340 0.000 0.963 329 S HN 0.899 nan 8.310 nan 0.000 0.439 330 F N -1.433 118.650 119.950 0.222 0.000 2.745 330 F HA 0.666 5.186 4.527 -0.012 0.000 0.316 330 F C -0.675 175.276 175.800 0.251 0.000 1.155 330 F CA -1.152 56.959 58.000 0.185 0.000 0.937 330 F CB 0.178 39.243 39.000 0.109 0.000 1.361 330 F HN 0.149 nan 8.300 nan 0.000 0.472 331 N N 0.266 119.175 118.700 0.348 0.000 2.708 331 N HA -0.148 4.584 4.740 -0.012 0.000 0.249 331 N C 0.948 176.572 175.510 0.190 0.000 1.097 331 N CA 1.601 54.803 53.050 0.253 0.000 0.710 331 N CB -1.497 37.145 38.487 0.259 0.000 1.032 331 N HN 1.832 nan 8.380 nan 0.000 0.551 332 G N -2.576 106.346 108.800 0.203 0.000 2.168 332 G HA2 -0.328 3.624 3.960 -0.012 0.000 0.257 332 G HA3 -0.328 3.624 3.960 -0.012 0.000 0.257 332 G C 0.062 175.142 174.900 0.300 0.000 0.997 332 G CA 0.384 45.617 45.100 0.221 0.000 0.708 332 G HN 0.526 nan 8.290 nan 0.000 0.520 333 V N 1.475 121.490 119.914 0.168 0.000 2.461 333 V HA 0.490 4.603 4.120 -0.012 0.000 0.275 333 V C 0.846 176.951 176.094 0.019 0.000 1.047 333 V CA -0.789 61.511 62.300 0.001 0.000 0.955 333 V CB 0.902 32.497 31.823 -0.380 0.000 0.988 333 V HN 0.404 nan 8.190 nan 0.000 0.471 334 F N 5.388 125.097 119.950 -0.402 0.000 2.608 334 F HA 0.228 4.748 4.527 -0.012 0.000 0.380 334 F C 0.187 175.867 175.800 -0.200 0.000 1.083 334 F CA 0.375 58.040 58.000 -0.559 0.000 1.266 334 F CB 0.063 38.347 39.000 -1.194 0.000 1.076 334 F HN 0.605 nan 8.300 nan 0.000 0.574 335 Q N 8.834 128.061 119.800 -0.955 0.000 2.268 335 Q HA 0.383 4.716 4.340 -0.012 0.000 0.266 335 Q C -2.866 172.494 176.000 -1.066 0.000 1.006 335 Q CA -2.203 52.883 55.803 -1.195 0.000 0.824 335 Q CB 2.793 31.227 28.738 -0.505 0.000 1.306 335 Q HN 0.378 nan 8.270 nan 0.000 0.424 336 P HA 0.291 nan 4.420 nan 0.000 0.276 336 P C -2.664 174.510 177.300 -0.209 0.000 1.261 336 P CA -1.524 61.310 63.100 -0.443 0.000 0.800 336 P CB -0.157 31.381 31.700 -0.271 0.000 1.066 337 P HA -0.031 nan 4.420 nan 0.000 0.264 337 P C -0.125 177.059 177.300 -0.193 0.000 1.193 337 P CA 0.092 63.115 63.100 -0.128 0.000 0.763 337 P CB -0.005 31.646 31.700 -0.082 0.000 0.810 338 V N 0.854 120.495 119.914 -0.455 0.000 2.901 338 V HA 0.544 4.657 4.120 -0.012 0.000 0.307 338 V C 0.118 175.967 176.094 -0.409 0.000 1.084 338 V CA -0.414 61.401 62.300 -0.808 0.000 1.184 338 V CB -0.166 30.852 31.823 -1.341 0.000 0.941 338 V HN 0.705 nan 8.190 nan 0.000 0.493 339 A N 2.731 125.387 122.820 -0.274 0.000 2.574 339 A HA 0.932 5.244 4.320 -0.012 0.000 0.297 339 A C 0.188 177.796 177.584 0.039 0.000 1.062 339 A CA 0.022 52.037 52.037 -0.036 0.000 0.686 339 A CB 1.099 20.111 19.000 0.021 0.000 1.285 339 A HN 2.889 nan 8.150 nan 0.000 0.403 340 G N 1.045 109.881 108.800 0.060 0.000 2.760 340 G HA2 -0.089 3.863 3.960 -0.012 0.000 0.246 340 G HA3 -0.089 3.863 3.960 -0.012 0.000 0.246 340 G C -0.392 174.541 174.900 0.056 0.000 1.359 340 G CA -0.171 44.938 45.100 0.014 0.000 0.861 340 G HN 1.198 nan 8.290 nan 0.000 0.541 341 N N -0.886 117.800 118.700 -0.025 0.000 2.482 341 N HA 0.610 5.342 4.740 -0.012 0.000 0.260 341 N C -0.393 175.051 175.510 -0.109 0.000 1.236 341 N CA 0.467 53.520 53.050 0.004 0.000 0.938 341 N CB 0.369 38.824 38.487 -0.052 0.000 1.128 341 N HN 0.432 nan 8.380 nan 0.000 0.448 342 F N 0.404 120.317 119.950 -0.061 0.000 2.588 342 F HA 0.487 5.007 4.527 -0.013 0.000 0.310 342 F C -0.351 175.369 175.800 -0.132 0.000 1.082 342 F CA -0.900 57.067 58.000 -0.055 0.000 0.929 342 F CB 1.467 40.420 39.000 -0.078 0.000 1.254 342 F HN 0.199 nan 8.300 nan 0.000 0.455 343 I N 2.327 122.974 120.570 0.128 0.000 2.378 343 I HA 0.750 4.913 4.170 -0.012 0.000 0.291 343 I C -1.057 175.144 176.117 0.141 0.000 0.992 343 I CA -0.493 60.859 61.300 0.087 0.000 1.154 343 I CB 1.109 39.187 38.000 0.129 0.000 1.315 343 I HN 0.669 nan 8.210 nan 0.000 0.448 344 A N 7.894 130.657 122.820 -0.094 0.000 2.273 344 A HA 0.678 4.991 4.320 -0.012 0.000 0.315 344 A C -0.817 176.948 177.584 0.302 0.000 1.256 344 A CA -0.473 51.465 52.037 -0.165 0.000 0.851 344 A CB 0.194 18.744 19.000 -0.749 0.000 1.172 344 A HN 0.740 nan 8.150 nan 0.000 0.508 345 F N 1.515 121.696 119.950 0.385 0.000 2.846 345 F HA 0.771 5.291 4.527 -0.013 0.000 0.388 345 F C 1.146 177.221 175.800 0.458 0.000 1.259 345 F CA -0.142 58.068 58.000 0.349 0.000 1.118 345 F CB -0.250 38.861 39.000 0.184 0.000 1.512 345 F HN 1.000 nan 8.300 nan 0.000 0.502 346 S N 0.552 116.620 115.700 0.613 0.000 3.927 346 S HA -0.413 4.050 4.470 -0.012 0.000 0.618 346 S C 1.257 176.171 174.600 0.524 0.000 2.201 346 S CA 0.702 59.225 58.200 0.539 0.000 4.160 346 S CB -2.123 61.354 63.200 0.461 0.000 0.266 346 S HN 1.994 nan 8.310 nan 0.000 0.760 347 A N 0.079 123.138 122.820 0.399 0.000 2.121 347 A HA 0.325 4.637 4.320 -0.012 0.000 0.218 347 A C 1.825 179.575 177.584 0.276 0.000 1.154 347 A CA 1.696 53.948 52.037 0.359 0.000 0.679 347 A CB -1.019 18.072 19.000 0.152 0.000 0.795 347 A HN 0.678 nan 8.150 nan 0.000 0.458 348 F N -1.537 118.617 119.950 0.340 0.000 2.102 348 F HA -0.153 4.367 4.527 -0.012 0.000 0.298 348 F C 2.185 178.190 175.800 0.341 0.000 1.105 348 F CA 1.691 59.908 58.000 0.361 0.000 1.239 348 F CB -1.058 38.216 39.000 0.458 0.000 0.991 348 F HN 0.440 nan 8.300 nan 0.000 0.474 349 Y N -0.481 120.093 120.300 0.457 0.000 2.128 349 Y HA -0.330 4.212 4.550 -0.013 0.000 0.284 349 Y C 2.304 178.254 175.900 0.084 0.000 1.154 349 Y CA 1.636 59.866 58.100 0.216 0.000 1.149 349 Y CB -0.958 37.513 38.460 0.018 0.000 0.976 349 Y HN 0.053 nan 8.280 nan 0.000 0.505 350 Y N -0.084 120.385 120.300 0.283 0.000 2.224 350 Y HA -0.202 4.341 4.550 -0.012 0.000 0.289 350 Y C 2.650 178.648 175.900 0.164 0.000 1.146 350 Y CA 1.840 60.050 58.100 0.184 0.000 1.182 350 Y CB -1.102 37.529 38.460 0.285 0.000 0.983 350 Y HN 0.101 nan 8.280 nan 0.000 0.524 351 T N -0.914 113.830 114.554 0.317 0.000 2.770 351 T HA -0.119 4.224 4.350 -0.012 0.000 0.263 351 T C 2.150 176.946 174.700 0.160 0.000 1.039 351 T CA 1.445 63.733 62.100 0.313 0.000 1.142 351 T CB -0.705 68.311 68.868 0.246 0.000 0.868 351 T HN 0.096 nan 8.240 nan 0.000 0.435 352 V N 1.939 121.824 119.914 -0.048 0.000 2.515 352 V HA -0.156 3.957 4.120 -0.012 0.000 0.250 352 V C 2.361 178.330 176.094 -0.208 0.000 1.058 352 V CA 1.801 63.959 62.300 -0.237 0.000 1.064 352 V CB -0.602 30.817 31.823 -0.673 0.000 0.675 352 V HN 0.467 nan 8.190 nan 0.000 0.461 353 D N -0.488 119.743 120.400 -0.281 0.000 2.178 353 D HA -0.224 4.409 4.640 -0.012 0.000 0.201 353 D C 1.884 178.122 176.300 -0.105 0.000 0.980 353 D CA 1.134 54.972 54.000 -0.269 0.000 0.842 353 D CB -0.155 40.371 40.800 -0.457 0.000 0.948 353 D HN 0.414 nan 8.370 nan 0.000 0.472 354 F N 0.618 120.468 119.950 -0.166 0.000 2.102 354 F HA -0.068 4.452 4.527 -0.013 0.000 0.298 354 F C 1.863 177.528 175.800 -0.225 0.000 1.105 354 F CA 1.208 59.047 58.000 -0.268 0.000 1.239 354 F CB -0.186 38.471 39.000 -0.573 0.000 0.991 354 F HN -0.032 nan 8.300 nan 0.000 0.474 355 L N -0.083 121.104 121.223 -0.059 0.000 2.046 355 L HA -0.212 4.120 4.340 -0.012 0.000 0.208 355 L C 2.595 179.345 176.870 -0.200 0.000 1.077 355 L CA 1.926 56.694 54.840 -0.121 0.000 0.747 355 L CB -1.329 40.717 42.059 -0.022 0.000 0.896 355 L HN 0.363 nan 8.230 nan 0.000 0.432 356 T N -5.294 109.156 114.554 -0.172 0.000 2.894 356 T HA -0.075 4.268 4.350 -0.012 0.000 0.258 356 T C 1.778 176.380 174.700 -0.164 0.000 1.043 356 T CA 1.337 63.352 62.100 -0.142 0.000 1.141 356 T CB -0.373 68.434 68.868 -0.101 0.000 0.873 356 T HN 0.139 nan 8.240 nan 0.000 0.449 357 T N 1.404 115.842 114.554 -0.192 0.000 2.939 357 T HA 0.164 4.507 4.350 -0.012 0.000 0.254 357 T C 2.126 176.677 174.700 -0.248 0.000 1.041 357 T CA 0.819 62.818 62.100 -0.170 0.000 1.142 357 T CB -0.225 68.577 68.868 -0.110 0.000 0.874 357 T HN 0.208 nan 8.240 nan 0.000 0.452 358 V N 1.454 121.107 119.914 -0.434 0.000 2.374 358 V HA 0.041 4.154 4.120 -0.012 0.000 0.241 358 V C 2.403 178.176 176.094 -0.535 0.000 1.034 358 V CA 0.989 62.952 62.300 -0.561 0.000 1.037 358 V CB -0.364 30.872 31.823 -0.978 0.000 0.682 358 V HN 0.366 nan 8.190 nan 0.000 0.463 359 M N 0.019 119.241 119.600 -0.630 0.000 2.419 359 M HA 0.211 4.684 4.480 -0.012 0.000 0.264 359 M C 1.724 177.889 176.300 -0.225 0.000 1.082 359 M CA 1.240 56.313 55.300 -0.378 0.000 1.119 359 M CB -1.090 31.324 32.600 -0.310 0.000 1.398 359 M HN 0.593 nan 8.290 nan 0.000 0.453 360 G N 2.126 110.797 108.800 -0.215 0.000 2.221 360 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.265 360 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.265 360 G C -0.179 174.660 174.900 -0.103 0.000 1.041 360 G CA 0.007 45.024 45.100 -0.139 0.000 0.807 360 G HN 0.421 nan 8.290 nan 0.000 0.502 361 L N 0.772 121.931 121.223 -0.106 0.000 2.334 361 L HA 0.594 4.927 4.340 -0.012 0.000 0.276 361 L C -1.665 175.172 176.870 -0.056 0.000 1.014 361 L CA -2.526 52.270 54.840 -0.073 0.000 0.815 361 L CB 2.024 44.042 42.059 -0.068 0.000 1.268 361 L HN -0.052 nan 8.230 nan 0.000 0.428 362 P HA 0.080 nan 4.420 nan 0.000 0.278 362 P C -0.070 177.230 177.300 -0.001 0.000 1.238 362 P CA -0.193 62.899 63.100 -0.013 0.000 0.794 362 P CB 1.654 33.353 31.700 -0.001 0.000 0.955 363 V N -1.259 118.669 119.914 0.023 0.000 3.199 363 V HA 0.384 4.496 4.120 -0.012 0.000 0.331 363 V C 1.600 177.806 176.094 0.187 0.000 1.446 363 V CA 0.808 63.145 62.300 0.061 0.000 1.120 363 V CB -0.071 31.744 31.823 -0.012 0.000 1.051 363 V HN 0.526 nan 8.190 nan 0.000 0.495 364 G N 2.004 110.894 108.800 0.151 0.000 2.448 364 G HA2 0.024 3.977 3.960 -0.012 0.000 0.219 364 G HA3 0.024 3.977 3.960 -0.012 0.000 0.219 364 G C 0.776 175.855 174.900 0.297 0.000 1.127 364 G CA 1.574 46.780 45.100 0.176 0.000 0.766 364 G HN 0.838 nan 8.290 nan 0.000 0.552 365 T N -3.104 111.620 114.554 0.283 0.000 2.926 365 T HA 0.551 4.894 4.350 -0.012 0.000 0.289 365 T C 1.258 176.027 174.700 0.114 0.000 1.054 365 T CA -0.853 61.422 62.100 0.293 0.000 1.015 365 T CB 1.791 70.743 68.868 0.139 0.000 1.167 365 T HN -0.127 nan 8.240 nan 0.000 0.526 366 L N 0.382 121.523 121.223 -0.137 0.000 2.083 366 L HA -0.002 4.331 4.340 -0.012 0.000 0.209 366 L C 2.922 179.727 176.870 -0.108 0.000 1.083 366 L CA 1.402 56.024 54.840 -0.363 0.000 0.752 366 L CB -0.413 41.433 42.059 -0.356 0.000 0.899 366 L HN 0.824 nan 8.230 nan 0.000 0.433 367 K N -0.015 120.356 120.400 -0.049 0.000 2.057 367 K HA -0.217 4.096 4.320 -0.012 0.000 0.207 367 K C 2.117 178.678 176.600 -0.066 0.000 1.049 367 K CA 1.401 57.660 56.287 -0.047 0.000 0.931 367 K CB 0.023 32.514 32.500 -0.015 0.000 0.714 367 K HN 0.327 nan 8.250 nan 0.000 0.440 368 Q N 0.356 120.140 119.800 -0.027 0.000 2.084 368 Q HA -0.178 4.154 4.340 -0.012 0.000 0.202 368 Q C 2.155 178.125 176.000 -0.050 0.000 0.978 368 Q CA 1.378 57.168 55.803 -0.021 0.000 0.844 368 Q CB -0.147 28.605 28.738 0.024 0.000 0.898 368 Q HN 0.256 nan 8.270 nan 0.000 0.426 369 L N 1.202 122.392 121.223 -0.055 0.000 2.042 369 L HA -0.218 4.115 4.340 -0.012 0.000 0.210 369 L C 2.144 178.898 176.870 -0.193 0.000 1.076 369 L CA 2.001 56.793 54.840 -0.079 0.000 0.749 369 L CB -0.500 41.526 42.059 -0.054 0.000 0.893 369 L HN 0.205 nan 8.230 nan 0.000 0.432 370 E N -0.499 119.482 120.200 -0.365 0.000 2.058 370 E HA -0.270 4.072 4.350 -0.012 0.000 0.194 370 E C 2.004 178.450 176.600 -0.257 0.000 0.997 370 E CA 1.710 57.773 56.400 -0.561 0.000 0.801 370 E CB -0.133 29.182 29.700 -0.641 0.000 0.746 370 E HN 0.680 nan 8.360 nan 0.000 0.450 371 E N -0.016 120.087 120.200 -0.162 0.000 2.110 371 E HA -0.187 4.155 4.350 -0.012 0.000 0.193 371 E C 2.015 178.574 176.600 -0.068 0.000 0.988 371 E CA 0.874 57.219 56.400 -0.093 0.000 0.804 371 E CB -0.129 29.533 29.700 -0.064 0.000 0.745 371 E HN 0.355 nan 8.360 nan 0.000 0.458 372 A N 1.269 124.049 122.820 -0.066 0.000 1.930 372 A HA -0.190 4.123 4.320 -0.012 0.000 0.217 372 A C 2.467 180.042 177.584 -0.015 0.000 1.175 372 A CA 2.017 54.031 52.037 -0.038 0.000 0.627 372 A CB -1.053 17.925 19.000 -0.036 0.000 0.815 372 A HN 0.411 nan 8.150 nan 0.000 0.443 373 T N -1.916 112.617 114.554 -0.036 0.000 2.777 373 T HA -0.187 4.155 4.350 -0.012 0.000 0.266 373 T C 1.782 176.484 174.700 0.003 0.000 1.040 373 T CA 1.589 63.687 62.100 -0.004 0.000 1.141 373 T CB -0.397 68.453 68.868 -0.030 0.000 0.868 373 T HN 0.606 nan 8.240 nan 0.000 0.444 374 E N 0.807 120.988 120.200 -0.032 0.000 2.051 374 E HA -0.111 4.232 4.350 -0.012 0.000 0.192 374 E C 2.249 178.853 176.600 0.007 0.000 0.991 374 E CA 1.311 57.702 56.400 -0.015 0.000 0.799 374 E CB -0.342 29.337 29.700 -0.036 0.000 0.748 374 E HN 0.654 nan 8.360 nan 0.000 0.449 375 I N 0.814 121.384 120.570 0.000 0.000 2.163 375 I HA -0.300 3.863 4.170 -0.012 0.000 0.243 375 I C 2.532 178.671 176.117 0.036 0.000 1.085 375 I CA 1.656 62.962 61.300 0.010 0.000 1.347 375 I CB -0.421 37.576 38.000 -0.006 0.000 1.044 375 I HN 0.186 nan 8.210 nan 0.000 0.408 376 T N -0.219 114.369 114.554 0.057 0.000 2.746 376 T HA -0.204 4.138 4.350 -0.012 0.000 0.267 376 T C 1.965 176.731 174.700 0.110 0.000 1.039 376 T CA 1.601 63.767 62.100 0.110 0.000 1.142 376 T CB -0.481 68.487 68.868 0.167 0.000 0.866 376 T HN 0.424 nan 8.240 nan 0.000 0.444 377 c N 1.876 120.527 118.600 0.086 0.000 2.432 377 c HA 0.032 4.594 4.570 -0.012 0.000 0.280 377 c C 2.496 176.632 174.090 0.077 0.000 1.353 377 c CA 0.186 56.566 56.329 0.085 0.000 1.766 377 c CB -1.182 41.370 42.510 0.071 0.000 1.924 377 c HN 0.539 nan 8.230 nan 0.000 0.509 378 N N 0.655 119.391 118.700 0.060 0.000 2.467 378 N HA 0.000 4.733 4.740 -0.012 0.000 0.184 378 N C 0.449 175.994 175.510 0.059 0.000 1.106 378 N CA 0.569 53.649 53.050 0.050 0.000 0.892 378 N CB -0.190 38.315 38.487 0.031 0.000 0.969 378 N HN 0.598 nan 8.380 nan 0.000 0.454 379 Q N 0.800 120.645 119.800 0.077 0.000 2.332 379 Q HA 0.061 4.393 4.340 -0.012 0.000 0.263 379 Q C 0.779 176.849 176.000 0.117 0.000 0.979 379 Q CA 0.110 55.964 55.803 0.085 0.000 0.885 379 Q CB 0.478 29.275 28.738 0.097 0.000 1.218 379 Q HN 0.282 nan 8.270 nan 0.000 0.405 380 T N -1.853 112.767 114.554 0.111 0.000 2.766 380 T HA 0.058 4.401 4.350 -0.012 0.000 0.295 380 T C 1.003 175.847 174.700 0.240 0.000 1.024 380 T CA -0.696 61.499 62.100 0.158 0.000 1.018 380 T CB 0.740 69.679 68.868 0.118 0.000 1.002 380 T HN 0.782 nan 8.240 nan 0.000 0.532 381 W N 1.265 122.596 121.300 0.051 0.000 2.363 381 W HA -0.248 4.404 4.660 -0.013 0.000 0.296 381 W C 2.274 178.815 176.519 0.038 0.000 1.212 381 W CA 1.595 58.971 57.345 0.052 0.000 1.260 381 W CB -0.507 29.011 29.460 0.096 0.000 1.131 381 W HN 0.971 nan 8.180 nan 0.000 0.530 382 T N -1.669 112.900 114.554 0.024 0.000 2.777 382 T HA -0.226 4.117 4.350 -0.012 0.000 0.266 382 T C 1.389 176.022 174.700 -0.112 0.000 1.040 382 T CA 1.690 63.714 62.100 -0.126 0.000 1.141 382 T CB -0.654 68.189 68.868 -0.042 0.000 0.868 382 T HN 0.247 nan 8.240 nan 0.000 0.444 383 E N 0.512 120.695 120.200 -0.028 0.000 2.077 383 E HA -0.021 4.321 4.350 -0.012 0.000 0.193 383 E C 2.061 178.638 176.600 -0.038 0.000 0.989 383 E CA 0.902 57.288 56.400 -0.024 0.000 0.800 383 E CB -0.237 29.471 29.700 0.014 0.000 0.746 383 E HN 0.265 nan 8.360 nan 0.000 0.452 384 L N 1.154 122.368 121.223 -0.014 0.000 2.027 384 L HA -0.200 4.132 4.340 -0.012 0.000 0.206 384 L C 2.117 178.914 176.870 -0.122 0.000 1.074 384 L CA 1.768 56.612 54.840 0.007 0.000 0.745 384 L CB -0.335 41.809 42.059 0.142 0.000 0.898 384 L HN 0.086 nan 8.230 nan 0.000 0.433 385 Q N -1.264 118.339 119.800 -0.328 0.000 2.170 385 Q HA -0.153 4.179 4.340 -0.012 0.000 0.203 385 Q C 2.170 178.041 176.000 -0.216 0.000 0.976 385 Q CA 1.326 56.891 55.803 -0.398 0.000 0.858 385 Q CB -0.302 28.051 28.738 -0.642 0.000 0.907 385 Q HN 0.623 nan 8.270 nan 0.000 0.433 386 A N 1.075 123.794 122.820 -0.168 0.000 2.076 386 A HA -0.177 4.135 4.320 -0.012 0.000 0.220 386 A C 1.774 179.302 177.584 -0.092 0.000 1.160 386 A CA 1.138 53.107 52.037 -0.112 0.000 0.653 386 A CB -0.223 18.724 19.000 -0.089 0.000 0.801 386 A HN 0.216 nan 8.150 nan 0.000 0.455 387 R N -1.321 119.125 120.500 -0.090 0.000 2.300 387 R HA 0.192 4.524 4.340 -0.012 0.000 0.199 387 R C -0.730 175.522 176.300 -0.081 0.000 0.920 387 R CA 0.245 56.291 56.100 -0.091 0.000 1.046 387 R CB 0.500 30.736 30.300 -0.106 0.000 0.984 387 R HN 0.255 nan 8.270 nan 0.000 0.493 388 V N 2.086 121.961 119.914 -0.066 0.000 2.380 388 V HA 0.181 4.293 4.120 -0.012 0.000 0.272 388 V C -2.065 173.999 176.094 -0.050 0.000 1.011 388 V CA -1.228 61.050 62.300 -0.036 0.000 0.826 388 V CB 1.846 33.676 31.823 0.013 0.000 1.040 388 V HN -0.037 nan 8.190 nan 0.000 0.441 389 P HA 0.026 nan 4.420 nan 0.000 0.223 389 P C 1.075 178.357 177.300 -0.030 0.000 1.151 389 P CA 1.013 64.088 63.100 -0.042 0.000 0.787 389 P CB 0.455 32.135 31.700 -0.034 0.000 0.788 390 G N -0.322 108.469 108.800 -0.015 0.000 2.695 390 G HA2 0.340 4.293 3.960 -0.012 0.000 0.213 390 G HA3 0.340 4.293 3.960 -0.012 0.000 0.213 390 G C -0.658 174.244 174.900 0.003 0.000 1.406 390 G CA -0.400 44.698 45.100 -0.003 0.000 1.049 390 G HN 0.163 nan 8.290 nan 0.000 0.573 391 Q N -0.650 119.159 119.800 0.015 0.000 2.349 391 Q HA 0.284 4.616 4.340 -0.012 0.000 0.287 391 Q C -0.082 175.942 176.000 0.040 0.000 1.044 391 Q CA 0.726 56.543 55.803 0.023 0.000 0.918 391 Q CB 0.840 29.590 28.738 0.021 0.000 1.242 391 Q HN 0.452 nan 8.270 nan 0.000 0.405 392 K N 0.946 121.376 120.400 0.049 0.000 2.414 392 K HA 0.106 4.418 4.320 -0.012 0.000 0.204 392 K C -0.359 176.303 176.600 0.103 0.000 1.026 392 K CA 0.228 56.565 56.287 0.083 0.000 1.108 392 K CB 0.570 33.114 32.500 0.073 0.000 0.855 392 K HN 0.905 nan 8.250 nan 0.000 0.517 393 T N -0.706 113.880 114.554 0.054 0.000 2.928 393 T HA 0.093 4.436 4.350 -0.012 0.000 0.305 393 T C 0.587 175.271 174.700 -0.026 0.000 1.035 393 T CA -0.204 61.900 62.100 0.007 0.000 1.145 393 T CB 0.796 69.656 68.868 -0.015 0.000 0.963 393 T HN 0.419 nan 8.240 nan 0.000 0.545 394 R N -0.576 119.857 120.500 -0.111 0.000 3.922 394 R HA -0.165 4.168 4.340 -0.012 0.000 0.447 394 R C 1.159 177.314 176.300 -0.241 0.000 1.035 394 R CA 0.855 56.816 56.100 -0.232 0.000 1.289 394 R CB -2.010 28.123 30.300 -0.278 0.000 1.906 394 R HN 0.604 nan 8.270 nan 0.000 0.540 395 L N 0.839 122.057 121.223 -0.010 0.000 2.083 395 L HA 0.027 4.360 4.340 -0.012 0.000 0.209 395 L C 2.309 179.202 176.870 0.039 0.000 1.083 395 L CA 2.440 57.377 54.840 0.161 0.000 0.752 395 L CB -0.394 41.826 42.059 0.269 0.000 0.899 395 L HN 0.308 nan 8.230 nan 0.000 0.433 396 A N -1.466 121.189 122.820 -0.274 0.000 2.209 396 A HA -0.098 4.215 4.320 -0.012 0.000 0.212 396 A C 1.619 178.970 177.584 -0.388 0.000 1.158 396 A CA 1.364 53.038 52.037 -0.605 0.000 0.742 396 A CB -0.509 17.484 19.000 -1.678 0.000 0.790 396 A HN 0.513 nan 8.150 nan 0.000 0.472 397 D N -2.004 118.200 120.400 -0.326 0.000 2.366 397 D HA 0.049 4.681 4.640 -0.012 0.000 0.205 397 D C 1.044 177.193 176.300 -0.251 0.000 1.022 397 D CA 0.427 54.274 54.000 -0.256 0.000 0.868 397 D CB -0.204 40.399 40.800 -0.329 0.000 0.953 397 D HN 0.546 nan 8.370 nan 0.000 0.514 398 Y N 0.886 121.038 120.300 -0.246 0.000 2.224 398 Y HA -0.223 4.320 4.550 -0.013 0.000 0.289 398 Y C 2.678 178.522 175.900 -0.092 0.000 1.146 398 Y CA 0.720 58.656 58.100 -0.272 0.000 1.182 398 Y CB -0.699 37.338 38.460 -0.705 0.000 0.983 398 Y HN 0.112 nan 8.280 nan 0.000 0.524 399 c N 0.263 118.926 118.600 0.104 0.000 2.393 399 c HA -0.269 4.294 4.570 -0.012 0.000 0.276 399 c C 2.969 177.118 174.090 0.098 0.000 1.215 399 c CA 1.640 58.033 56.329 0.107 0.000 1.743 399 c CB -1.393 41.175 42.510 0.096 0.000 2.044 399 c HN 0.567 nan 8.230 nan 0.000 0.464 400 A N -0.170 122.691 122.820 0.069 0.000 1.898 400 A HA 0.000 4.313 4.320 -0.012 0.000 0.216 400 A C 2.351 180.008 177.584 0.122 0.000 1.181 400 A CA 2.214 54.301 52.037 0.083 0.000 0.620 400 A CB -0.793 18.233 19.000 0.044 0.000 0.819 400 A HN 0.550 nan 8.150 nan 0.000 0.442 401 V N -0.201 119.761 119.914 0.080 0.000 2.379 401 V HA -0.177 3.935 4.120 -0.012 0.000 0.245 401 V C 3.011 179.235 176.094 0.217 0.000 1.044 401 V CA 1.740 64.121 62.300 0.135 0.000 1.036 401 V CB -1.236 30.601 31.823 0.023 0.000 0.664 401 V HN 0.587 nan 8.190 nan 0.000 0.453 402 A N -0.295 122.629 122.820 0.174 0.000 1.902 402 A HA -0.258 4.055 4.320 -0.012 0.000 0.217 402 A C 2.176 179.860 177.584 0.166 0.000 1.181 402 A CA 2.338 54.476 52.037 0.168 0.000 0.623 402 A CB -0.534 18.557 19.000 0.152 0.000 0.818 402 A HN 0.465 nan 8.150 nan 0.000 0.443 403 M N -1.379 118.321 119.600 0.167 0.000 2.117 403 M HA -0.080 4.393 4.480 -0.012 0.000 0.262 403 M C 1.796 178.226 176.300 0.217 0.000 1.065 403 M CA 1.809 57.212 55.300 0.172 0.000 1.114 403 M CB -0.640 32.052 32.600 0.155 0.000 1.361 403 M HN 0.456 nan 8.290 nan 0.000 0.408 404 F N 0.298 120.317 119.950 0.115 0.000 2.095 404 F HA -0.167 4.353 4.527 -0.012 0.000 0.298 404 F C 1.820 177.706 175.800 0.145 0.000 1.104 404 F CA 1.820 59.905 58.000 0.142 0.000 1.232 404 F CB -0.538 38.515 39.000 0.089 0.000 0.987 404 F HN 0.176 nan 8.300 nan 0.000 0.475 405 I N -0.319 120.234 120.570 -0.028 0.000 2.179 405 I HA -0.341 3.821 4.170 -0.012 0.000 0.242 405 I C 2.734 178.793 176.117 -0.096 0.000 1.088 405 I CA 1.731 63.008 61.300 -0.038 0.000 1.357 405 I CB -0.876 37.274 38.000 0.250 0.000 1.051 405 I HN 0.303 nan 8.210 nan 0.000 0.409 406 H N 1.387 120.392 119.070 -0.108 0.000 2.352 406 H HA -0.186 4.363 4.556 -0.012 0.000 0.299 406 H C 2.056 177.220 175.328 -0.273 0.000 1.097 406 H CA 1.838 57.783 56.048 -0.172 0.000 1.311 406 H CB 0.137 29.823 29.762 -0.127 0.000 1.377 406 H HN 0.458 nan 8.280 nan 0.000 0.504 407 Q N -0.057 119.501 119.800 -0.404 0.000 2.123 407 Q HA -0.089 4.243 4.340 -0.012 0.000 0.199 407 Q C 2.598 177.997 176.000 -1.001 0.000 0.966 407 Q CA 0.802 56.223 55.803 -0.637 0.000 0.845 407 Q CB 0.013 28.519 28.738 -0.386 0.000 0.907 407 Q HN 0.292 nan 8.270 nan 0.000 0.439 408 L N 1.055 121.732 121.223 -0.910 0.000 1.990 408 L HA -0.219 4.114 4.340 -0.012 0.000 0.213 408 L C 1.989 178.349 176.870 -0.851 0.000 1.072 408 L CA 1.763 56.001 54.840 -1.003 0.000 0.755 408 L CB -0.515 41.005 42.059 -0.899 0.000 0.889 408 L HN 0.180 nan 8.230 nan 0.000 0.432 409 L N -1.156 119.751 121.223 -0.528 0.000 2.056 409 L HA -0.152 4.181 4.340 -0.012 0.000 0.207 409 L C 2.581 179.327 176.870 -0.206 0.000 1.078 409 L CA 1.443 56.142 54.840 -0.235 0.000 0.749 409 L CB -0.752 41.155 42.059 -0.254 0.000 0.901 409 L HN 0.521 nan 8.230 nan 0.000 0.433 410 S N -0.365 115.058 115.700 -0.462 0.000 2.387 410 S HA -0.037 4.426 4.470 -0.012 0.000 0.221 410 S C 2.038 176.422 174.600 -0.359 0.000 1.041 410 S CA 0.083 58.050 58.200 -0.388 0.000 0.959 410 S CB -0.172 62.687 63.200 -0.569 0.000 0.843 410 S HN 0.315 nan 8.310 nan 0.000 0.488 411 R N 0.842 121.014 120.500 -0.547 0.000 2.189 411 R HA 0.274 4.606 4.340 -0.012 0.000 0.203 411 R C 2.462 178.363 176.300 -0.664 0.000 1.012 411 R CA 0.725 56.528 56.100 -0.495 0.000 1.015 411 R CB -0.400 29.557 30.300 -0.572 0.000 0.938 411 R HN 0.549 nan 8.270 nan 0.000 0.472 412 G N 0.184 108.432 108.800 -0.919 0.000 2.508 412 G HA2 -0.169 3.783 3.960 -0.012 0.000 0.212 412 G HA3 -0.169 3.783 3.960 -0.012 0.000 0.212 412 G C 0.740 175.335 174.900 -0.508 0.000 1.206 412 G CA 0.154 44.785 45.100 -0.782 0.000 0.822 412 G HN 0.144 nan 8.290 nan 0.000 0.550 413 Y N 0.721 120.770 120.300 -0.417 0.000 2.523 413 Y HA 0.189 4.732 4.550 -0.012 0.000 0.279 413 Y C 0.996 176.621 175.900 -0.457 0.000 1.139 413 Y CA -0.304 57.609 58.100 -0.312 0.000 1.296 413 Y CB -0.297 38.153 38.460 -0.018 0.000 1.045 413 Y HN 0.430 nan 8.280 nan 0.000 0.538 414 H N -2.754 116.310 119.070 -0.010 0.000 2.886 414 H HA -0.190 4.359 4.556 -0.013 0.000 0.294 414 H C -0.339 174.886 175.328 -0.172 0.000 1.246 414 H CA 0.192 56.180 56.048 -0.101 0.000 1.142 414 H CB -2.534 27.165 29.762 -0.105 0.000 1.358 414 H HN 0.182 nan 8.280 nan 0.000 0.406 415 F N 2.335 122.239 119.950 -0.077 0.000 2.563 415 F HA 0.171 4.691 4.527 -0.011 0.000 0.363 415 F C 1.471 177.238 175.800 -0.056 0.000 1.123 415 F CA 0.821 58.776 58.000 -0.075 0.000 1.307 415 F CB 0.612 39.575 39.000 -0.062 0.000 1.115 415 F HN 0.264 nan 8.300 nan 0.000 0.592 416 D N 0.372 120.866 120.400 0.158 0.000 2.689 416 D HA 0.207 4.840 4.640 -0.012 0.000 0.255 416 D C 0.625 177.017 176.300 0.154 0.000 1.113 416 D CA -0.544 53.514 54.000 0.098 0.000 1.115 416 D CB 0.308 41.137 40.800 0.048 0.000 1.334 416 D HN 0.301 nan 8.370 nan 0.000 0.621 417 E N -0.332 119.933 120.200 0.108 0.000 2.118 417 E HA -0.196 4.147 4.350 -0.012 0.000 0.195 417 E C 1.815 178.517 176.600 0.171 0.000 0.992 417 E CA 0.881 57.370 56.400 0.148 0.000 0.804 417 E CB -0.130 29.628 29.700 0.096 0.000 0.741 417 E HN 0.493 nan 8.360 nan 0.000 0.458 418 R N 0.919 121.491 120.500 0.120 0.000 2.073 418 R HA -0.115 4.218 4.340 -0.012 0.000 0.234 418 R C 2.477 178.851 176.300 0.124 0.000 1.134 418 R CA 1.899 58.057 56.100 0.097 0.000 0.952 418 R CB -0.096 30.239 30.300 0.059 0.000 0.850 418 R HN 0.196 nan 8.270 nan 0.000 0.433 419 S N -0.307 115.487 115.700 0.157 0.000 2.406 419 S HA -0.122 4.340 4.470 -0.012 0.000 0.228 419 S C 1.797 176.608 174.600 0.352 0.000 1.020 419 S CA 0.626 58.953 58.200 0.211 0.000 0.965 419 S CB -0.541 62.715 63.200 0.094 0.000 0.798 419 S HN 0.401 nan 8.310 nan 0.000 0.488 420 F N 3.121 123.190 119.950 0.197 0.000 2.293 420 F HA 0.162 4.681 4.527 -0.013 0.000 0.300 420 F C 2.375 178.177 175.800 0.004 0.000 1.086 420 F CA 0.773 58.791 58.000 0.030 0.000 1.375 420 F CB -0.319 38.679 39.000 -0.004 0.000 1.045 420 F HN 0.097 nan 8.300 nan 0.000 0.516 421 R N 1.009 121.528 120.500 0.032 0.000 2.200 421 R HA -0.126 4.207 4.340 -0.012 0.000 0.234 421 R C 1.352 177.580 176.300 -0.120 0.000 1.127 421 R CA 1.452 57.520 56.100 -0.053 0.000 0.989 421 R CB -0.601 29.718 30.300 0.032 0.000 0.869 421 R HN 0.204 nan 8.270 nan 0.000 0.459 422 E N -0.497 119.654 120.200 -0.081 0.000 2.463 422 E HA 0.106 4.448 4.350 -0.012 0.000 0.193 422 E C -0.425 176.123 176.600 -0.087 0.000 1.041 422 E CA 0.003 56.381 56.400 -0.037 0.000 0.879 422 E CB 0.550 30.294 29.700 0.073 0.000 0.997 422 E HN 0.030 nan 8.360 nan 0.000 0.478 423 V N 2.167 121.886 119.914 -0.324 0.000 2.439 423 V HA 0.228 4.340 4.120 -0.012 0.000 0.282 423 V C 0.302 176.083 176.094 -0.522 0.000 1.039 423 V CA -0.829 61.175 62.300 -0.493 0.000 0.913 423 V CB 1.540 32.807 31.823 -0.927 0.000 0.983 423 V HN 0.016 nan 8.190 nan 0.000 0.460 424 V N 2.197 121.865 119.914 -0.410 0.000 2.628 424 V HA 0.683 4.796 4.120 -0.012 0.000 0.306 424 V C -0.956 174.910 176.094 -0.380 0.000 1.045 424 V CA -0.793 61.337 62.300 -0.284 0.000 0.905 424 V CB 1.740 33.503 31.823 -0.101 0.000 0.997 424 V HN 0.534 nan 8.190 nan 0.000 0.436 425 F N 3.455 123.435 119.950 0.051 0.000 2.334 425 F HA 0.807 5.327 4.527 -0.012 0.000 0.367 425 F C 0.278 176.269 175.800 0.318 0.000 1.115 425 F CA 0.038 58.151 58.000 0.188 0.000 1.116 425 F CB 1.500 40.602 39.000 0.169 0.000 1.230 425 F HN 0.655 nan 8.300 nan 0.000 0.484 426 Q N 2.693 122.715 119.800 0.370 0.000 2.377 426 Q HA 0.344 4.677 4.340 -0.012 0.000 0.279 426 Q C -0.328 175.619 176.000 -0.090 0.000 1.049 426 Q CA -0.934 54.935 55.803 0.111 0.000 0.825 426 Q CB 1.979 30.738 28.738 0.035 0.000 1.401 426 Q HN 0.655 nan 8.270 nan 0.000 0.404 427 K N 0.732 120.836 120.400 -0.493 0.000 2.402 427 K HA 0.431 4.744 4.320 -0.012 0.000 0.204 427 K C -0.028 176.432 176.600 -0.232 0.000 1.056 427 K CA -0.273 55.795 56.287 -0.366 0.000 1.069 427 K CB 1.002 33.108 32.500 -0.657 0.000 0.888 427 K HN 0.246 nan 8.250 nan 0.000 0.546 428 K N 0.759 121.035 120.400 -0.207 0.000 2.502 428 K HA 0.642 4.955 4.320 -0.012 0.000 0.257 428 K C -1.972 174.562 176.600 -0.109 0.000 0.938 428 K CA -0.826 55.381 56.287 -0.134 0.000 0.819 428 K CB 2.384 34.826 32.500 -0.097 0.000 1.333 428 K HN 0.153 nan 8.250 nan 0.000 0.434 429 A N 1.842 124.607 122.820 -0.092 0.000 2.455 429 A HA 0.711 5.023 4.320 -0.012 0.000 0.300 429 A C -0.434 177.124 177.584 -0.043 0.000 1.040 429 A CA -0.083 51.908 52.037 -0.076 0.000 0.697 429 A CB 1.425 20.362 19.000 -0.105 0.000 1.265 429 A HN 1.465 nan 8.150 nan 0.000 0.407 430 A N 2.899 125.701 122.820 -0.031 0.000 2.640 430 A HA -0.073 4.239 4.320 -0.012 0.000 0.300 430 A C 0.556 178.153 177.584 0.021 0.000 1.499 430 A CA 1.386 53.419 52.037 -0.007 0.000 0.759 430 A CB -2.043 16.951 19.000 -0.011 0.000 1.048 430 A HN 1.805 nan 8.150 nan 0.000 0.450 431 D N -2.448 117.962 120.400 0.017 0.000 3.059 431 D HA -0.156 4.477 4.640 -0.012 0.000 0.220 431 D C 0.180 176.512 176.300 0.053 0.000 1.169 431 D CA 2.022 56.044 54.000 0.036 0.000 0.902 431 D CB -1.869 38.962 40.800 0.051 0.000 1.116 431 D HN 0.925 nan 8.370 nan 0.000 0.417 432 T N -0.085 114.490 114.554 0.036 0.000 2.848 432 T HA 0.622 4.964 4.350 -0.012 0.000 0.285 432 T C 0.140 174.823 174.700 -0.028 0.000 0.995 432 T CA -0.101 62.029 62.100 0.049 0.000 0.970 432 T CB 2.053 70.975 68.868 0.089 0.000 0.976 432 T HN 0.259 nan 8.240 nan 0.000 0.441 433 A N 2.778 125.570 122.820 -0.047 0.000 2.511 433 A HA 0.469 4.781 4.320 -0.012 0.000 0.242 433 A C 0.320 177.756 177.584 -0.248 0.000 1.069 433 A CA -0.278 51.688 52.037 -0.117 0.000 0.763 433 A CB 0.006 18.960 19.000 -0.077 0.000 1.001 433 A HN 0.704 nan 8.150 nan 0.000 0.498 434 V N 2.887 122.635 119.914 -0.278 0.000 2.432 434 V HA 0.634 4.747 4.120 -0.012 0.000 0.271 434 V C 0.944 176.704 176.094 -0.556 0.000 1.046 434 V CA 0.975 62.983 62.300 -0.486 0.000 0.945 434 V CB 0.319 31.760 31.823 -0.636 0.000 0.992 434 V HN 1.399 nan 8.190 nan 0.000 0.471 435 G N 4.013 112.511 108.800 -0.502 0.000 2.490 435 G HA2 0.250 4.202 3.960 -0.012 0.000 0.308 435 G HA3 0.250 4.202 3.960 -0.012 0.000 0.308 435 G C -0.092 174.755 174.900 -0.088 0.000 1.286 435 G CA -0.097 44.877 45.100 -0.211 0.000 0.825 435 G HN 0.656 nan 8.290 nan 0.000 0.479 436 W N -0.361 121.012 121.300 0.121 0.000 2.584 436 W HA 0.306 4.958 4.660 -0.013 0.000 0.264 436 W C 1.632 178.186 176.519 0.060 0.000 1.264 436 W CA 1.076 58.514 57.345 0.155 0.000 1.306 436 W CB -0.956 28.637 29.460 0.223 0.000 1.110 436 W HN 0.634 nan 8.180 nan 0.000 0.606 437 A N 2.435 124.921 122.820 -0.558 0.000 1.892 437 A HA -0.236 4.076 4.320 -0.012 0.000 0.218 437 A C 2.132 179.629 177.584 -0.146 0.000 1.188 437 A CA 2.353 54.129 52.037 -0.435 0.000 0.631 437 A CB -1.080 17.625 19.000 -0.491 0.000 0.822 437 A HN 0.277 nan 8.150 nan 0.000 0.447 438 L N 0.140 121.181 121.223 -0.302 0.000 2.017 438 L HA -0.039 4.294 4.340 -0.012 0.000 0.208 438 L C 2.443 179.054 176.870 -0.431 0.000 1.073 438 L CA 2.548 57.031 54.840 -0.594 0.000 0.745 438 L CB -1.271 40.419 42.059 -0.615 0.000 0.894 438 L HN 0.313 nan 8.230 nan 0.000 0.432 439 G N -1.758 106.921 108.800 -0.202 0.000 2.469 439 G HA2 -0.398 3.554 3.960 -0.012 0.000 0.219 439 G HA3 -0.398 3.554 3.960 -0.012 0.000 0.219 439 G C 1.579 176.241 174.900 -0.397 0.000 1.150 439 G CA 1.126 46.167 45.100 -0.099 0.000 0.763 439 G HN 0.526 nan 8.290 nan 0.000 0.561 440 Y N 0.519 120.447 120.300 -0.620 0.000 2.145 440 Y HA -0.054 4.488 4.550 -0.013 0.000 0.286 440 Y C 2.854 178.307 175.900 -0.744 0.000 1.145 440 Y CA 1.970 59.472 58.100 -0.997 0.000 1.148 440 Y CB -0.270 38.030 38.460 -0.266 0.000 0.981 440 Y HN 0.178 nan 8.280 nan 0.000 0.507 441 M N -0.748 118.564 119.600 -0.480 0.000 2.117 441 M HA -0.234 4.238 4.480 -0.012 0.000 0.262 441 M C 2.077 178.057 176.300 -0.534 0.000 1.065 441 M CA 1.773 56.757 55.300 -0.528 0.000 1.114 441 M CB -0.371 32.077 32.600 -0.253 0.000 1.361 441 M HN 0.407 nan 8.290 nan 0.000 0.408 442 L N -0.001 120.899 121.223 -0.537 0.000 2.042 442 L HA -0.285 4.047 4.340 -0.012 0.000 0.210 442 L C 2.487 179.117 176.870 -0.400 0.000 1.076 442 L CA 1.367 55.907 54.840 -0.500 0.000 0.749 442 L CB -1.080 40.656 42.059 -0.539 0.000 0.893 442 L HN 0.495 nan 8.230 nan 0.000 0.432 443 N N 0.885 119.325 118.700 -0.434 0.000 2.080 443 N HA -0.154 4.579 4.740 -0.012 0.000 0.189 443 N C 1.912 177.213 175.510 -0.348 0.000 1.036 443 N CA 1.463 54.320 53.050 -0.321 0.000 0.846 443 N CB -0.043 38.294 38.487 -0.249 0.000 1.015 443 N HN 0.286 nan 8.380 nan 0.000 0.423 444 L N 0.296 121.185 121.223 -0.556 0.000 2.275 444 L HA -0.037 4.295 4.340 -0.012 0.000 0.215 444 L C 1.449 178.194 176.870 -0.208 0.000 1.119 444 L CA 0.960 55.519 54.840 -0.470 0.000 0.790 444 L CB -0.329 41.193 42.059 -0.895 0.000 0.919 444 L HN 0.165 nan 8.230 nan 0.000 0.443 445 T N -1.425 113.004 114.554 -0.208 0.000 3.086 445 T HA 0.069 4.411 4.350 -0.012 0.000 0.250 445 T C 0.714 175.356 174.700 -0.097 0.000 1.074 445 T CA -0.186 61.880 62.100 -0.057 0.000 0.988 445 T CB -0.166 68.682 68.868 -0.033 0.000 0.988 445 T HN 0.258 nan 8.240 nan 0.000 0.530 446 N N 1.108 119.723 118.700 -0.142 0.000 2.714 446 N HA -0.139 4.594 4.740 -0.012 0.000 0.252 446 N C 0.410 175.835 175.510 -0.142 0.000 1.014 446 N CA 0.246 53.221 53.050 -0.125 0.000 0.735 446 N CB -1.167 37.277 38.487 -0.072 0.000 0.924 446 N HN 0.461 nan 8.380 nan 0.000 0.540 447 L N -0.568 120.526 121.223 -0.216 0.000 2.529 447 L HA 0.239 4.571 4.340 -0.012 0.000 0.223 447 L C 0.921 177.686 176.870 -0.175 0.000 1.113 447 L CA 0.559 55.255 54.840 -0.241 0.000 0.861 447 L CB 0.204 41.999 42.059 -0.439 0.000 1.012 447 L HN 0.170 nan 8.230 nan 0.000 0.461 448 I N 2.163 122.612 120.570 -0.201 0.000 2.330 448 I HA 0.240 4.402 4.170 -0.012 0.000 0.289 448 I C -1.996 173.935 176.117 -0.311 0.000 1.001 448 I CA -1.899 59.243 61.300 -0.263 0.000 1.193 448 I CB 1.491 39.309 38.000 -0.303 0.000 1.345 448 I HN -0.149 nan 8.210 nan 0.000 0.461 449 P HA 0.151 nan 4.420 nan 0.000 0.275 449 P C 0.289 177.412 177.300 -0.295 0.000 1.227 449 P CA -0.276 62.684 63.100 -0.233 0.000 0.781 449 P CB 1.682 33.309 31.700 -0.120 0.000 0.906 450 A N 3.151 125.872 122.820 -0.165 0.000 1.929 450 A HA -0.050 4.262 4.320 -0.012 0.000 0.216 450 A C 0.420 177.966 177.584 -0.063 0.000 1.176 450 A CA 1.348 53.314 52.037 -0.118 0.000 0.628 450 A CB -0.650 18.308 19.000 -0.071 0.000 0.816 450 A HN 0.629 nan 8.150 nan 0.000 0.444 451 D N -2.131 118.248 120.400 -0.034 0.000 2.527 451 D HA 0.558 5.190 4.640 -0.012 0.000 0.233 451 D C -0.770 175.553 176.300 0.038 0.000 1.063 451 D CA -0.535 53.479 54.000 0.024 0.000 0.880 451 D CB 1.562 42.383 40.800 0.034 0.000 1.457 451 D HN 0.145 nan 8.370 nan 0.000 0.475 452 L N 2.019 123.288 121.223 0.078 0.000 2.461 452 L HA 0.290 4.622 4.340 -0.012 0.000 0.272 452 L C -1.994 174.894 176.870 0.031 0.000 1.197 452 L CA -1.512 53.371 54.840 0.072 0.000 0.836 452 L CB -0.115 41.980 42.059 0.059 0.000 1.105 452 L HN 0.181 nan 8.230 nan 0.000 0.477 453 P HA 0.001 nan 4.420 nan 0.000 0.261 453 P C 0.667 177.964 177.300 -0.005 0.000 1.183 453 P CA 0.727 63.834 63.100 0.012 0.000 0.761 453 P CB 0.509 32.219 31.700 0.017 0.000 0.785 454 G N 3.539 112.336 108.800 -0.004 0.000 2.203 454 G HA2 -0.315 3.638 3.960 -0.012 0.000 0.263 454 G HA3 -0.315 3.638 3.960 -0.012 0.000 0.263 454 G C 0.565 175.444 174.900 -0.035 0.000 1.012 454 G CA 0.148 45.238 45.100 -0.017 0.000 0.749 454 G HN 0.649 nan 8.290 nan 0.000 0.512 455 L N -2.521 118.694 121.223 -0.013 0.000 4.001 455 L HA -0.275 4.058 4.340 -0.012 0.000 0.413 455 L C 1.377 178.176 176.870 -0.119 0.000 1.185 455 L CA 1.291 56.124 54.840 -0.011 0.000 0.963 455 L CB -1.423 40.665 42.059 0.048 0.000 1.976 455 L HN 0.765 nan 8.230 nan 0.000 0.939 456 R N 0.425 120.850 120.500 -0.125 0.000 3.502 456 R HA -0.236 4.097 4.340 -0.012 0.000 0.266 456 R C 0.782 176.953 176.300 -0.215 0.000 1.077 456 R CA 1.189 57.175 56.100 -0.189 0.000 0.718 456 R CB -0.442 29.652 30.300 -0.344 0.000 1.120 456 R HN 0.486 nan 8.270 nan 0.000 0.457 457 K N -3.205 117.085 120.400 -0.183 0.000 3.193 457 K HA -0.251 4.062 4.320 -0.012 0.000 0.294 457 K C 0.764 177.151 176.600 -0.355 0.000 1.185 457 K CA 1.580 57.748 56.287 -0.199 0.000 0.866 457 K CB -2.249 30.176 32.500 -0.126 0.000 1.227 457 K HN 1.034 nan 8.250 nan 0.000 0.467 458 G N -0.719 107.738 108.800 -0.573 0.000 2.159 458 G HA2 -0.393 3.560 3.960 -0.012 0.000 0.256 458 G HA3 -0.393 3.560 3.960 -0.012 0.000 0.256 458 G C 0.814 175.270 174.900 -0.741 0.000 0.977 458 G CA 1.596 45.944 45.100 -1.253 0.000 0.652 458 G HN 0.744 nan 8.290 nan 0.000 0.531 459 T N -3.171 111.166 114.554 -0.362 0.000 3.072 459 T HA 0.046 4.388 4.350 -0.012 0.000 0.266 459 T C 1.451 176.140 174.700 -0.020 0.000 1.127 459 T CA 1.639 63.670 62.100 -0.116 0.000 1.107 459 T CB -0.366 68.487 68.868 -0.025 0.000 0.910 459 T HN 0.662 nan 8.240 nan 0.000 0.513 460 H N -0.566 118.396 119.070 -0.181 0.000 2.517 460 H HA 0.332 4.880 4.556 -0.013 0.000 0.282 460 H C 0.004 175.346 175.328 0.023 0.000 1.023 460 H CA -1.080 54.812 56.048 -0.260 0.000 1.169 460 H CB 0.119 29.724 29.762 -0.261 0.000 1.454 460 H HN 0.211 nan 8.280 nan 0.000 0.556 461 F N 0.000 119.935 119.950 -0.025 0.000 2.286 461 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 461 F CA 0.000 57.986 58.000 -0.024 0.000 1.383 461 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 461 F HN 0.000 nan 8.300 nan 0.000 0.574