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 3d5o_1_C DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.321 175.328 -0.012 0.000 0.993 1 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 1 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 2 T N 0.691 115.238 114.554 -0.012 0.000 2.874 2 T HA 0.176 4.526 4.350 -0.000 0.000 0.281 2 T C 0.102 174.705 174.700 -0.161 0.000 0.994 2 T CA -0.501 61.581 62.100 -0.029 0.000 1.015 2 T CB 1.907 70.809 68.868 0.057 0.000 1.028 2 T HN 0.425 nan 8.240 nan 0.000 0.523 3 D N 0.640 120.951 120.400 -0.147 0.000 2.349 3 D HA 0.277 4.917 4.640 -0.000 0.000 0.232 3 D C 0.319 176.451 176.300 -0.280 0.000 1.071 3 D CA -0.509 53.376 54.000 -0.191 0.000 0.832 3 D CB 0.399 41.142 40.800 -0.095 0.000 1.086 3 D HN 0.359 nan 8.370 nan 0.000 0.504 4 L N 2.285 123.209 121.223 -0.499 0.000 2.667 4 L HA 0.208 4.548 4.340 -0.000 0.000 0.232 4 L C 0.423 177.085 176.870 -0.346 0.000 1.138 4 L CA -0.294 54.130 54.840 -0.695 0.000 0.921 4 L CB -0.068 41.011 42.059 -1.633 0.000 1.180 4 L HN 0.321 nan 8.230 nan 0.000 0.487 5 S N 0.855 116.487 115.700 -0.114 0.000 2.715 5 S HA 0.061 4.530 4.470 -0.000 0.000 0.318 5 S C 1.390 176.022 174.600 0.053 0.000 1.242 5 S CA 0.896 59.148 58.200 0.087 0.000 1.044 5 S CB 0.338 63.571 63.200 0.056 0.000 0.760 5 S HN 0.697 nan 8.310 nan 0.000 0.501 6 G N 2.529 111.384 108.800 0.093 0.000 2.187 6 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.261 6 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.261 6 G C -0.117 174.775 174.900 -0.013 0.000 1.000 6 G CA 0.613 45.718 45.100 0.009 0.000 0.718 6 G HN 0.626 nan 8.290 nan 0.000 0.519 7 K N -0.876 119.552 120.400 0.047 0.000 2.395 7 K HA 0.782 5.102 4.320 -0.000 0.000 0.247 7 K C -0.144 176.505 176.600 0.082 0.000 0.973 7 K CA -0.498 55.778 56.287 -0.018 0.000 0.828 7 K CB 3.106 35.523 32.500 -0.138 0.000 1.272 7 K HN 0.650 nan 8.250 nan 0.000 0.439 8 V N -1.857 118.061 119.914 0.007 0.000 3.114 8 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 8 V C -1.158 174.952 176.094 0.026 0.000 1.168 8 V CA -1.132 61.230 62.300 0.103 0.000 1.015 8 V CB 1.290 33.227 31.823 0.190 0.000 1.050 8 V HN 0.526 nan 8.190 nan 0.000 0.433 9 F N 1.787 121.920 119.950 0.306 0.000 2.394 9 F HA 0.727 5.254 4.527 -0.001 0.000 0.340 9 F C 0.320 176.269 175.800 0.248 0.000 1.105 9 F CA -0.562 57.546 58.000 0.179 0.000 1.124 9 F CB 1.823 40.968 39.000 0.241 0.000 1.145 9 F HN 0.574 nan 8.300 nan 0.000 0.505 10 V N 5.431 125.497 119.914 0.253 0.000 2.444 10 V HA 0.512 4.632 4.120 -0.000 0.000 0.294 10 V C -1.266 174.816 176.094 -0.020 0.000 1.022 10 V CA -0.713 61.716 62.300 0.214 0.000 0.850 10 V CB 0.912 32.805 31.823 0.117 0.000 0.992 10 V HN 0.556 nan 8.190 nan 0.000 0.426 11 F N 8.350 128.297 119.950 -0.005 0.000 2.309 11 F HA 0.467 4.994 4.527 -0.000 0.000 0.366 11 F C -1.436 174.222 175.800 -0.237 0.000 1.104 11 F CA -1.814 56.115 58.000 -0.119 0.000 1.179 11 F CB 1.356 40.334 39.000 -0.036 0.000 1.437 11 F HN 0.434 nan 8.300 nan 0.000 0.528 12 P HA -0.137 nan 4.420 nan 0.000 0.213 12 P C 1.003 178.228 177.300 -0.126 0.000 1.170 12 P CA 1.479 64.431 63.100 -0.247 0.000 0.898 12 P CB 0.186 31.576 31.700 -0.516 0.000 0.787 13 R N 0.742 121.193 120.500 -0.082 0.000 2.719 13 R HA 0.452 4.792 4.340 -0.000 0.000 0.233 13 R C 0.244 176.557 176.300 0.022 0.000 1.257 13 R CA -0.611 55.508 56.100 0.032 0.000 1.109 13 R CB -0.640 29.759 30.300 0.164 0.000 1.447 13 R HN 0.331 nan 8.270 nan 0.000 0.537 14 E N 0.728 120.946 120.200 0.031 0.000 2.155 14 E HA 0.509 4.858 4.350 -0.000 0.000 0.264 14 E C -1.093 175.550 176.600 0.072 0.000 0.886 14 E CA -0.653 55.762 56.400 0.026 0.000 0.752 14 E CB 1.467 31.159 29.700 -0.013 0.000 1.133 14 E HN 0.649 nan 8.360 nan 0.000 0.414 15 S N 1.117 116.882 115.700 0.110 0.000 2.588 15 S HA 0.275 4.745 4.470 -0.000 0.000 0.275 15 S C 0.487 175.188 174.600 0.168 0.000 1.130 15 S CA -0.813 57.465 58.200 0.131 0.000 0.855 15 S CB 1.488 64.779 63.200 0.152 0.000 1.116 15 S HN 0.256 nan 8.310 nan 0.000 0.472 16 V N 1.744 121.759 119.914 0.168 0.000 3.217 16 V HA -0.034 4.086 4.120 -0.000 0.000 0.264 16 V C 2.433 178.733 176.094 0.344 0.000 1.135 16 V CA 1.821 64.264 62.300 0.237 0.000 1.142 16 V CB -1.660 30.262 31.823 0.164 0.000 0.754 16 V HN 1.042 nan 8.190 nan 0.000 0.484 17 T N -1.369 113.343 114.554 0.263 0.000 2.925 17 T HA -0.029 4.321 4.350 -0.000 0.000 0.245 17 T C 0.869 175.821 174.700 0.420 0.000 1.025 17 T CA 0.315 62.577 62.100 0.271 0.000 1.149 17 T CB -0.456 68.496 68.868 0.140 0.000 0.866 17 T HN 0.609 nan 8.240 nan 0.000 0.437 18 D N 3.958 124.547 120.400 0.317 0.000 2.487 18 D HA 0.005 4.645 4.640 -0.000 0.000 0.243 18 D C 0.168 176.742 176.300 0.455 0.000 1.154 18 D CA 0.253 54.417 54.000 0.273 0.000 0.876 18 D CB 0.162 41.095 40.800 0.222 0.000 1.161 18 D HN 0.796 nan 8.370 nan 0.000 0.478 19 H N -1.497 117.731 119.070 0.263 0.000 2.902 19 H HA 0.555 5.111 4.556 -0.000 0.000 0.297 19 H C -1.664 173.743 175.328 0.132 0.000 1.406 19 H CA -1.078 55.158 56.048 0.313 0.000 1.134 19 H CB 0.737 30.657 29.762 0.265 0.000 1.833 19 H HN 0.242 nan 8.280 nan 0.000 0.527 20 V N 1.858 121.902 119.914 0.217 0.000 2.577 20 V HA 0.251 4.371 4.120 -0.000 0.000 0.303 20 V C -0.620 175.528 176.094 0.090 0.000 1.042 20 V CA -0.959 61.325 62.300 -0.027 0.000 0.872 20 V CB 1.701 33.307 31.823 -0.361 0.000 0.998 20 V HN 0.639 nan 8.190 nan 0.000 0.423 21 N N 3.946 122.703 118.700 0.094 0.000 2.438 21 N HA 0.611 5.351 4.740 -0.000 0.000 0.282 21 N C -1.014 174.549 175.510 0.087 0.000 1.037 21 N CA -0.415 52.693 53.050 0.096 0.000 0.942 21 N CB 2.165 40.708 38.487 0.094 0.000 1.136 21 N HN 0.399 nan 8.380 nan 0.000 0.481 22 L N 2.774 124.034 121.223 0.063 0.000 2.296 22 L HA 0.514 4.854 4.340 -0.000 0.000 0.286 22 L C 0.255 177.158 176.870 0.055 0.000 1.023 22 L CA -0.364 54.536 54.840 0.101 0.000 0.812 22 L CB 1.135 43.278 42.059 0.140 0.000 1.223 22 L HN 0.384 nan 8.230 nan 0.000 0.421 23 I N 2.476 123.087 120.570 0.068 0.000 2.396 23 I HA 0.409 4.578 4.170 -0.000 0.000 0.292 23 I C -0.122 176.023 176.117 0.047 0.000 0.999 23 I CA 0.011 61.334 61.300 0.039 0.000 1.310 23 I CB 1.187 39.207 38.000 0.033 0.000 1.404 23 I HN 0.579 nan 8.210 nan 0.000 0.496 24 T N 5.759 120.332 114.554 0.031 0.000 2.881 24 T HA 0.324 4.673 4.350 -0.000 0.000 0.290 24 T C -1.687 173.040 174.700 0.044 0.000 1.000 24 T CA -0.992 61.136 62.100 0.047 0.000 0.978 24 T CB 1.886 70.787 68.868 0.056 0.000 0.997 24 T HN 0.471 nan 8.240 nan 0.000 0.443 25 P HA 0.071 nan 4.420 nan 0.000 0.237 25 P C 0.354 177.689 177.300 0.058 0.000 1.178 25 P CA -0.102 63.029 63.100 0.052 0.000 0.766 25 P CB 0.354 32.089 31.700 0.057 0.000 0.876 26 L N 2.003 123.267 121.223 0.069 0.000 2.462 26 L HA -0.006 4.334 4.340 -0.000 0.000 0.272 26 L C 1.084 177.999 176.870 0.076 0.000 1.166 26 L CA 0.973 55.864 54.840 0.087 0.000 0.880 26 L CB 0.565 42.695 42.059 0.118 0.000 1.142 26 L HN 0.100 nan 8.230 nan 0.000 0.473 27 E N 2.913 123.160 120.200 0.079 0.000 2.444 27 E HA 0.132 4.481 4.350 -0.000 0.000 0.209 27 E C 0.066 176.718 176.600 0.086 0.000 0.806 27 E CA -0.451 55.991 56.400 0.070 0.000 1.240 27 E CB 0.316 30.050 29.700 0.056 0.000 1.238 27 E HN 0.441 nan 8.360 nan 0.000 0.591 28 K N 2.305 122.765 120.400 0.100 0.000 2.149 28 K HA 0.221 4.540 4.320 -0.000 0.000 0.245 28 K C -2.253 174.436 176.600 0.148 0.000 1.024 28 K CA -1.839 54.518 56.287 0.117 0.000 0.899 28 K CB 0.207 32.778 32.500 0.118 0.000 1.038 28 K HN 0.021 nan 8.250 nan 0.000 0.496 29 P HA 0.078 nan 4.420 nan 0.000 0.278 29 P C -1.085 176.340 177.300 0.209 0.000 1.238 29 P CA -0.459 62.779 63.100 0.230 0.000 0.794 29 P CB 0.701 32.591 31.700 0.318 0.000 0.955 30 L N 3.073 124.392 121.223 0.159 0.000 2.290 30 L HA 0.180 4.519 4.340 -0.000 0.000 0.284 30 L C 1.553 178.417 176.870 -0.010 0.000 1.078 30 L CA 0.478 55.388 54.840 0.116 0.000 0.815 30 L CB 0.633 42.782 42.059 0.150 0.000 1.162 30 L HN 0.382 nan 8.230 nan 0.000 0.435 31 Q N 2.180 121.912 119.800 -0.113 0.000 2.274 31 Q HA 0.163 4.502 4.340 -0.000 0.000 0.198 31 Q C -0.393 175.559 176.000 -0.079 0.000 0.955 31 Q CA 0.607 56.196 55.803 -0.355 0.000 0.859 31 Q CB 0.419 28.889 28.738 -0.446 0.000 0.956 31 Q HN 0.825 nan 8.270 nan 0.000 0.516 32 N N -0.429 118.294 118.700 0.040 0.000 2.455 32 N HA 0.616 5.356 4.740 -0.000 0.000 0.278 32 N C -0.924 174.758 175.510 0.286 0.000 1.291 32 N CA -0.795 52.286 53.050 0.052 0.000 0.780 32 N CB 1.433 39.838 38.487 -0.138 0.000 1.520 32 N HN 0.108 nan 8.380 nan 0.000 0.486 33 F N -3.340 116.697 119.950 0.145 0.000 2.978 33 F HA 0.814 5.340 4.527 -0.000 0.000 0.324 33 F C -1.828 174.048 175.800 0.127 0.000 1.157 33 F CA -0.742 57.348 58.000 0.150 0.000 0.879 33 F CB 1.192 40.285 39.000 0.154 0.000 1.364 33 F HN 0.484 nan 8.300 nan 0.000 0.465 34 T N 2.032 116.909 114.554 0.538 0.000 2.982 34 T HA 0.652 5.002 4.350 -0.000 0.000 0.321 34 T C -2.177 172.829 174.700 0.511 0.000 1.229 34 T CA -0.439 61.864 62.100 0.340 0.000 1.044 34 T CB 1.877 70.819 68.868 0.122 0.000 1.184 34 T HN 0.939 nan 8.240 nan 0.000 0.477 35 L N 2.381 123.798 121.223 0.323 0.000 2.409 35 L HA 0.853 5.193 4.340 -0.000 0.000 0.272 35 L C -1.434 175.495 176.870 0.098 0.000 0.980 35 L CA -0.153 54.798 54.840 0.185 0.000 0.826 35 L CB 1.160 43.206 42.059 -0.023 0.000 1.268 35 L HN 0.896 nan 8.230 nan 0.000 0.407 36 c N 4.262 122.962 118.600 0.166 0.000 2.707 36 c HA 0.962 5.532 4.570 -0.000 0.000 0.313 36 c C -0.846 173.303 174.090 0.098 0.000 1.209 36 c CA -0.748 55.586 56.329 0.009 0.000 1.635 36 c CB 1.224 43.858 42.510 0.208 0.000 2.206 36 c HN 0.845 nan 8.230 nan 0.000 0.485 37 F N -0.876 118.992 119.950 -0.136 0.000 2.799 37 F HA 0.667 5.193 4.527 -0.000 0.000 0.316 37 F C -1.308 174.451 175.800 -0.068 0.000 1.155 37 F CA -1.193 56.739 58.000 -0.113 0.000 0.916 37 F CB 0.769 39.690 39.000 -0.131 0.000 1.294 37 F HN 0.442 nan 8.300 nan 0.000 0.447 38 R N 1.417 122.106 120.500 0.315 0.000 2.637 38 R HA 0.947 5.287 4.340 -0.000 0.000 0.291 38 R C -1.080 175.579 176.300 0.598 0.000 0.963 38 R CA -1.060 55.286 56.100 0.409 0.000 0.901 38 R CB 2.053 32.613 30.300 0.433 0.000 1.160 38 R HN 1.054 nan 8.270 nan 0.000 0.457 39 A N 1.855 125.003 122.820 0.546 0.000 2.566 39 A HA 0.651 4.970 4.320 -0.000 0.000 0.292 39 A C -2.071 175.662 177.584 0.248 0.000 1.112 39 A CA -0.537 51.799 52.037 0.498 0.000 0.707 39 A CB 1.929 21.223 19.000 0.491 0.000 1.302 39 A HN 0.615 nan 8.150 nan 0.000 0.409 40 Y N 0.613 120.900 120.300 -0.022 0.000 2.323 40 Y HA 0.648 5.197 4.550 -0.001 0.000 0.322 40 Y C -0.725 175.099 175.900 -0.126 0.000 1.133 40 Y CA -0.813 57.091 58.100 -0.327 0.000 1.093 40 Y CB 1.532 39.311 38.460 -1.136 0.000 1.203 40 Y HN 1.111 nan 8.280 nan 0.000 0.427 41 S N 3.477 119.195 115.700 0.030 0.000 2.564 41 S HA 0.531 5.001 4.470 -0.000 0.000 0.274 41 S C -0.926 173.590 174.600 -0.141 0.000 1.124 41 S CA -0.388 57.689 58.200 -0.205 0.000 0.869 41 S CB 1.224 64.306 63.200 -0.198 0.000 1.105 41 S HN 0.692 nan 8.310 nan 0.000 0.472 42 D N 2.560 122.825 120.400 -0.225 0.000 2.538 42 D HA 0.205 4.845 4.640 -0.000 0.000 0.231 42 D C -0.086 176.273 176.300 0.098 0.000 1.229 42 D CA -0.275 53.625 54.000 -0.168 0.000 0.828 42 D CB -0.190 40.424 40.800 -0.310 0.000 1.035 42 D HN 0.266 nan 8.370 nan 0.000 0.495 43 L N 0.988 122.255 121.223 0.074 0.000 2.426 43 L HA 0.206 4.546 4.340 -0.000 0.000 0.271 43 L C 1.531 178.559 176.870 0.263 0.000 1.169 43 L CA 0.385 55.269 54.840 0.073 0.000 0.836 43 L CB 1.376 43.316 42.059 -0.198 0.000 1.112 43 L HN -0.105 nan 8.230 nan 0.000 0.465 44 S N 1.141 116.927 115.700 0.142 0.000 2.499 44 S HA 0.143 4.613 4.470 -0.000 0.000 0.225 44 S C 0.660 175.256 174.600 -0.006 0.000 1.050 44 S CA -0.215 57.978 58.200 -0.013 0.000 0.928 44 S CB 0.124 63.306 63.200 -0.031 0.000 0.803 44 S HN 0.688 nan 8.310 nan 0.000 0.506 45 R N 1.646 122.178 120.500 0.054 0.000 2.893 45 R HA 0.556 4.895 4.340 -0.000 0.000 0.279 45 R C 0.321 176.675 176.300 0.090 0.000 1.076 45 R CA -0.022 56.109 56.100 0.053 0.000 1.203 45 R CB 0.067 30.405 30.300 0.062 0.000 1.137 45 R HN 0.118 nan 8.270 nan 0.000 0.541 46 A N 0.319 123.144 122.820 0.009 0.000 2.272 46 A HA 0.534 4.853 4.320 -0.000 0.000 0.275 46 A C -0.860 176.663 177.584 -0.102 0.000 1.096 46 A CA -0.338 51.580 52.037 -0.198 0.000 0.822 46 A CB 0.063 18.986 19.000 -0.128 0.000 1.088 46 A HN 0.837 nan 8.150 nan 0.000 0.495 47 Y N -3.230 116.740 120.300 -0.550 0.000 2.765 47 Y HA 0.578 5.128 4.550 -0.001 0.000 0.350 47 Y C -0.299 175.351 175.900 -0.418 0.000 1.196 47 Y CA -0.834 57.068 58.100 -0.330 0.000 1.119 47 Y CB -0.009 38.399 38.460 -0.085 0.000 1.368 47 Y HN 0.534 nan 8.280 nan 0.000 0.463 48 S N 0.508 116.286 115.700 0.131 0.000 2.681 48 S HA 0.656 5.125 4.470 -0.000 0.000 0.270 48 S C 0.210 174.872 174.600 0.104 0.000 1.209 48 S CA -0.250 58.029 58.200 0.133 0.000 0.988 48 S CB 0.874 64.123 63.200 0.081 0.000 1.006 48 S HN 0.735 nan 8.310 nan 0.000 0.558 49 L N -0.977 120.250 121.223 0.007 0.000 2.877 49 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 49 L C -0.874 175.883 176.870 -0.189 0.000 1.027 49 L CA 0.221 54.944 54.840 -0.195 0.000 1.135 49 L CB 0.604 42.643 42.059 -0.033 0.000 2.080 49 L HN 0.551 nan 8.230 nan 0.000 0.560 50 F N 2.003 121.849 119.950 -0.173 0.000 2.941 50 F HA 0.383 4.910 4.527 -0.000 0.000 0.359 50 F C -0.252 175.533 175.800 -0.026 0.000 1.231 50 F CA -0.919 57.001 58.000 -0.134 0.000 1.089 50 F CB 1.363 40.306 39.000 -0.095 0.000 1.407 50 F HN -0.115 nan 8.300 nan 0.000 0.538 51 S N 4.755 120.251 115.700 -0.339 0.000 2.438 51 S HA 0.385 4.855 4.470 -0.000 0.000 0.316 51 S C -1.183 173.213 174.600 -0.340 0.000 1.084 51 S CA -0.470 57.588 58.200 -0.236 0.000 1.107 51 S CB 0.936 64.016 63.200 -0.199 0.000 0.981 51 S HN 0.621 nan 8.310 nan 0.000 0.466 52 Y N 4.981 125.076 120.300 -0.341 0.000 2.944 52 Y HA 0.377 4.926 4.550 -0.000 0.000 0.335 52 Y C -0.510 175.311 175.900 -0.132 0.000 1.075 52 Y CA -1.320 56.611 58.100 -0.282 0.000 1.240 52 Y CB -0.169 38.190 38.460 -0.168 0.000 1.167 52 Y HN 0.844 nan 8.280 nan 0.000 0.555 53 N N 1.745 120.393 118.700 -0.086 0.000 2.514 53 N HA 0.386 5.126 4.740 -0.000 0.000 0.277 53 N C -0.272 175.192 175.510 -0.076 0.000 1.126 53 N CA -0.540 52.486 53.050 -0.039 0.000 0.978 53 N CB 1.638 40.090 38.487 -0.059 0.000 1.106 53 N HN 0.418 nan 8.380 nan 0.000 0.461 54 T N -0.044 114.521 114.554 0.019 0.000 2.910 54 T HA 0.256 4.605 4.350 -0.000 0.000 0.287 54 T C -1.068 173.660 174.700 0.046 0.000 1.050 54 T CA -0.835 61.278 62.100 0.021 0.000 1.011 54 T CB 0.615 69.547 68.868 0.107 0.000 1.195 54 T HN 0.566 nan 8.240 nan 0.000 0.540 55 Q N 1.532 121.359 119.800 0.045 0.000 2.257 55 Q HA 0.446 4.786 4.340 -0.000 0.000 0.273 55 Q C 1.180 177.221 176.000 0.068 0.000 1.153 55 Q CA 0.730 56.566 55.803 0.055 0.000 0.922 55 Q CB -0.380 28.382 28.738 0.039 0.000 1.242 55 Q HN 1.069 nan 8.270 nan 0.000 0.409 56 G N 2.137 110.987 108.800 0.082 0.000 3.922 56 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.208 56 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.208 56 G C -0.293 174.660 174.900 0.089 0.000 1.491 56 G CA -0.302 44.844 45.100 0.077 0.000 1.017 56 G HN 0.627 nan 8.290 nan 0.000 0.603 57 R N 2.402 122.957 120.500 0.092 0.000 2.537 57 R HA 0.293 4.632 4.340 -0.000 0.000 0.280 57 R C 0.940 177.285 176.300 0.076 0.000 1.058 57 R CA 0.675 56.831 56.100 0.093 0.000 1.057 57 R CB 0.780 31.156 30.300 0.127 0.000 0.973 57 R HN 0.748 nan 8.270 nan 0.000 0.438 58 D N 2.379 122.810 120.400 0.052 0.000 2.355 58 D HA -0.139 4.501 4.640 -0.000 0.000 0.233 58 D C 0.405 176.710 176.300 0.009 0.000 0.997 58 D CA 0.427 54.441 54.000 0.023 0.000 0.920 58 D CB -0.339 40.463 40.800 0.004 0.000 1.063 58 D HN 0.551 nan 8.370 nan 0.000 0.465 59 N N 1.047 119.745 118.700 -0.003 0.000 2.482 59 N HA -0.039 4.701 4.740 -0.000 0.000 0.220 59 N C 0.974 176.517 175.510 0.056 0.000 1.255 59 N CA -0.192 52.848 53.050 -0.016 0.000 0.850 59 N CB 0.284 38.752 38.487 -0.032 0.000 1.127 59 N HN 0.150 nan 8.380 nan 0.000 0.475 60 E N 0.835 121.094 120.200 0.099 0.000 2.086 60 E HA -0.094 4.256 4.350 -0.000 0.000 0.205 60 E C -0.184 176.471 176.600 0.092 0.000 1.027 60 E CA 1.372 57.864 56.400 0.153 0.000 0.830 60 E CB 0.194 30.057 29.700 0.272 0.000 0.751 60 E HN 0.305 nan 8.360 nan 0.000 0.456 61 L N 0.165 121.446 121.223 0.096 0.000 2.528 61 L HA 0.372 4.712 4.340 -0.000 0.000 0.267 61 L C -1.652 175.299 176.870 0.135 0.000 0.961 61 L CA -0.861 54.004 54.840 0.041 0.000 0.866 61 L CB 1.897 43.843 42.059 -0.188 0.000 1.248 61 L HN 0.068 nan 8.230 nan 0.000 0.404 62 L N 4.841 126.171 121.223 0.178 0.000 2.439 62 L HA 0.587 4.927 4.340 -0.000 0.000 0.270 62 L C -1.147 175.921 176.870 0.331 0.000 0.972 62 L CA -0.331 54.617 54.840 0.179 0.000 0.836 62 L CB 2.118 44.155 42.059 -0.037 0.000 1.255 62 L HN 0.211 nan 8.230 nan 0.000 0.404 63 V N 5.895 126.033 119.914 0.375 0.000 2.348 63 V HA 0.356 4.475 4.120 -0.000 0.000 0.270 63 V C -0.846 175.507 176.094 0.432 0.000 1.037 63 V CA -0.395 62.181 62.300 0.460 0.000 0.872 63 V CB 0.804 32.922 31.823 0.491 0.000 1.002 63 V HN 0.688 nan 8.190 nan 0.000 0.464 64 Y N 4.458 124.928 120.300 0.285 0.000 2.468 64 Y HA 0.509 5.059 4.550 -0.000 0.000 0.342 64 Y C 0.081 176.011 175.900 0.049 0.000 1.021 64 Y CA -1.012 57.170 58.100 0.138 0.000 1.079 64 Y CB 1.771 40.324 38.460 0.155 0.000 1.226 64 Y HN 0.418 nan 8.280 nan 0.000 0.460 65 K N 4.201 124.198 120.400 -0.672 0.000 2.316 65 K HA 0.139 4.459 4.320 -0.000 0.000 0.267 65 K C -0.100 175.993 176.600 -0.846 0.000 1.025 65 K CA -0.155 55.677 56.287 -0.758 0.000 0.896 65 K CB 1.637 33.491 32.500 -1.077 0.000 1.124 65 K HN 0.856 nan 8.250 nan 0.000 0.451 66 E N 3.241 123.183 120.200 -0.430 0.000 2.051 66 E HA -0.057 4.293 4.350 -0.000 0.000 0.189 66 E C 0.228 176.672 176.600 -0.260 0.000 0.979 66 E CA 1.211 57.492 56.400 -0.199 0.000 0.803 66 E CB 0.368 30.034 29.700 -0.057 0.000 0.761 66 E HN 0.662 nan 8.360 nan 0.000 0.451 67 R N -2.420 117.880 120.500 -0.333 0.000 2.741 67 R HA 0.251 4.591 4.340 -0.000 0.000 0.276 67 R C -1.341 174.749 176.300 -0.350 0.000 1.028 67 R CA -0.687 55.235 56.100 -0.296 0.000 0.865 67 R CB 0.541 30.719 30.300 -0.203 0.000 1.268 67 R HN -0.159 nan 8.270 nan 0.000 0.475 68 V N 2.015 121.729 119.914 -0.333 0.000 2.506 68 V HA 0.206 4.326 4.120 -0.000 0.000 0.296 68 V C 1.459 177.416 176.094 -0.228 0.000 1.004 68 V CA 2.178 64.302 62.300 -0.293 0.000 1.150 68 V CB 0.224 31.849 31.823 -0.330 0.000 0.911 68 V HN 1.089 nan 8.190 nan 0.000 0.476 69 G N 3.938 112.592 108.800 -0.243 0.000 2.144 69 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 69 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 69 G C -0.118 174.633 174.900 -0.248 0.000 0.988 69 G CA 0.011 45.011 45.100 -0.167 0.000 0.659 69 G HN 0.668 nan 8.290 nan 0.000 0.522 70 E N -0.505 119.406 120.200 -0.481 0.000 2.260 70 E HA 0.522 4.872 4.350 -0.000 0.000 0.266 70 E C -1.448 174.750 176.600 -0.671 0.000 0.887 70 E CA -0.661 55.484 56.400 -0.425 0.000 0.777 70 E CB 1.537 31.074 29.700 -0.272 0.000 1.205 70 E HN 0.260 nan 8.360 nan 0.000 0.414 71 Y N 0.460 120.565 120.300 -0.325 0.000 2.376 71 Y HA 0.358 4.908 4.550 -0.000 0.000 0.340 71 Y C 0.263 175.954 175.900 -0.349 0.000 0.965 71 Y CA -0.569 57.295 58.100 -0.393 0.000 1.078 71 Y CB 2.141 40.167 38.460 -0.724 0.000 1.193 71 Y HN 0.277 nan 8.280 nan 0.000 0.452 72 S N 3.029 118.824 115.700 0.158 0.000 2.621 72 S HA 0.700 5.170 4.470 -0.000 0.000 0.302 72 S C -1.642 173.291 174.600 0.555 0.000 1.093 72 S CA -0.691 57.675 58.200 0.277 0.000 1.017 72 S CB 1.747 65.129 63.200 0.304 0.000 1.077 72 S HN 0.490 nan 8.310 nan 0.000 0.517 73 L N 2.470 123.968 121.223 0.457 0.000 2.441 73 L HA 0.558 4.898 4.340 -0.000 0.000 0.270 73 L C -2.176 174.836 176.870 0.237 0.000 0.973 73 L CA -0.368 54.723 54.840 0.419 0.000 0.842 73 L CB 0.673 42.918 42.059 0.309 0.000 1.239 73 L HN 0.591 nan 8.230 nan 0.000 0.406 74 Y N 5.782 126.146 120.300 0.106 0.000 2.328 74 Y HA 0.576 5.126 4.550 -0.000 0.000 0.337 74 Y C 0.106 175.992 175.900 -0.022 0.000 1.008 74 Y CA -0.498 57.618 58.100 0.027 0.000 1.129 74 Y CB 1.771 40.229 38.460 -0.004 0.000 1.185 74 Y HN 0.569 nan 8.280 nan 0.000 0.476 75 I N 2.790 123.386 120.570 0.044 0.000 2.563 75 I HA 0.525 4.695 4.170 -0.000 0.000 0.276 75 I C 0.258 176.321 176.117 -0.090 0.000 1.074 75 I CA -0.220 61.023 61.300 -0.094 0.000 1.124 75 I CB 0.245 38.022 38.000 -0.373 0.000 1.225 75 I HN 0.769 nan 8.210 nan 0.000 0.482 76 G N 5.071 113.867 108.800 -0.007 0.000 2.401 76 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.283 76 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.283 76 G C 0.703 175.560 174.900 -0.072 0.000 1.117 76 G CA 0.575 45.657 45.100 -0.030 0.000 1.051 76 G HN 1.776 nan 8.290 nan 0.000 0.510 77 R N -1.681 118.818 120.500 -0.002 0.000 3.943 77 R HA -0.303 4.037 4.340 -0.000 0.000 0.459 77 R C 0.726 176.926 176.300 -0.166 0.000 0.939 77 R CA 2.601 58.666 56.100 -0.058 0.000 1.515 77 R CB -2.638 nan 30.300 nan 0.000 2.164 77 R HN 1.649 nan 8.270 nan 0.000 0.516 78 H N 0.880 119.928 119.070 -0.038 0.000 2.504 78 H HA 0.501 5.057 4.556 -0.000 0.000 0.322 78 H C 0.268 175.479 175.328 -0.194 0.000 1.055 78 H CA 0.101 56.082 56.048 -0.111 0.000 1.231 78 H CB 1.586 31.279 29.762 -0.116 0.000 1.417 78 H HN 0.786 nan 8.280 nan 0.000 0.472 79 K N 1.495 121.768 120.400 -0.213 0.000 2.306 79 K HA 0.693 5.012 4.320 -0.000 0.000 0.236 79 K C -0.881 175.611 176.600 -0.179 0.000 1.013 79 K CA -0.953 55.089 56.287 -0.409 0.000 0.857 79 K CB 2.126 33.946 32.500 -1.134 0.000 1.214 79 K HN 0.288 nan 8.250 nan 0.000 0.449 80 V N -2.329 117.522 119.914 -0.106 0.000 2.932 80 V HA 0.571 4.691 4.120 -0.000 0.000 0.307 80 V C -1.064 175.055 176.094 0.042 0.000 1.147 80 V CA -0.542 61.757 62.300 -0.001 0.000 0.951 80 V CB 1.592 33.462 31.823 0.079 0.000 1.031 80 V HN 0.940 nan 8.190 nan 0.000 0.426 81 T N 2.228 116.789 114.554 0.012 0.000 2.942 81 T HA 0.808 5.158 4.350 -0.000 0.000 0.289 81 T C -0.415 174.260 174.700 -0.041 0.000 1.044 81 T CA -0.619 61.467 62.100 -0.022 0.000 1.023 81 T CB 1.824 70.662 68.868 -0.050 0.000 1.123 81 T HN 0.948 nan 8.240 nan 0.000 0.512 82 S N 0.875 116.491 115.700 -0.140 0.000 2.572 82 S HA 0.410 4.880 4.470 -0.000 0.000 0.274 82 S C -0.890 173.633 174.600 -0.128 0.000 1.150 82 S CA -0.908 57.215 58.200 -0.129 0.000 0.944 82 S CB 1.404 64.514 63.200 -0.150 0.000 1.071 82 S HN 0.515 nan 8.310 nan 0.000 0.479 83 K N 1.213 121.564 120.400 -0.081 0.000 2.087 83 K HA 0.813 5.132 4.320 -0.000 0.000 0.255 83 K C -0.911 175.668 176.600 -0.036 0.000 0.988 83 K CA -0.773 55.475 56.287 -0.064 0.000 0.915 83 K CB 1.650 34.113 32.500 -0.062 0.000 1.043 83 K HN 0.302 nan 8.250 nan 0.000 0.457 84 V N 2.455 122.361 119.914 -0.014 0.000 3.098 84 V HA 0.282 4.402 4.120 -0.000 0.000 0.294 84 V C -1.567 174.535 176.094 0.014 0.000 1.351 84 V CA -0.823 61.482 62.300 0.007 0.000 0.999 84 V CB 1.779 33.634 31.823 0.053 0.000 1.104 84 V HN 0.628 nan 8.190 nan 0.000 0.438 85 I N 4.901 125.476 120.570 0.007 0.000 2.471 85 I HA 0.479 4.649 4.170 -0.000 0.000 0.286 85 I C 0.166 176.307 176.117 0.040 0.000 1.079 85 I CA 0.588 61.897 61.300 0.014 0.000 1.398 85 I CB 0.783 38.786 38.000 0.005 0.000 1.403 85 I HN 0.702 nan 8.210 nan 0.000 0.530 86 E N 6.553 126.786 120.200 0.054 0.000 2.343 86 E HA 0.375 4.725 4.350 -0.000 0.000 0.278 86 E C -1.349 175.314 176.600 0.106 0.000 0.910 86 E CA -0.904 55.550 56.400 0.090 0.000 0.757 86 E CB 1.585 31.362 29.700 0.128 0.000 1.218 86 E HN 0.408 nan 8.360 nan 0.000 0.435 87 K N 2.284 122.751 120.400 0.111 0.000 2.185 87 K HA 0.360 4.679 4.320 -0.000 0.000 0.271 87 K C -0.951 175.771 176.600 0.203 0.000 1.013 87 K CA -0.343 56.017 56.287 0.122 0.000 0.943 87 K CB 0.749 33.293 32.500 0.074 0.000 0.998 87 K HN 0.328 nan 8.250 nan 0.000 0.468 88 F N 4.209 124.183 119.950 0.040 0.000 2.557 88 F HA 0.435 4.961 4.527 -0.001 0.000 0.316 88 F C -2.308 173.523 175.800 0.051 0.000 1.141 88 F CA -1.894 56.137 58.000 0.052 0.000 0.922 88 F CB 1.068 40.090 39.000 0.037 0.000 1.194 88 F HN 0.445 nan 8.300 nan 0.000 0.443 89 P HA 0.861 nan 4.420 nan 0.000 0.280 89 P C -1.891 175.375 177.300 -0.056 0.000 1.272 89 P CA -0.637 62.143 63.100 -0.532 0.000 0.819 89 P CB 1.982 33.304 31.700 -0.629 0.000 1.122 90 A N 0.410 123.285 122.820 0.091 0.000 2.586 90 A HA 0.538 4.858 4.320 -0.000 0.000 0.296 90 A C -3.157 174.288 177.584 -0.232 0.000 1.040 90 A CA -1.064 50.916 52.037 -0.094 0.000 0.701 90 A CB 0.253 19.232 19.000 -0.034 0.000 1.277 90 A HN 0.337 nan 8.150 nan 0.000 0.413 91 P HA 0.370 nan 4.420 nan 0.000 0.268 91 P C -0.692 176.575 177.300 -0.055 0.000 1.205 91 P CA -0.006 62.768 63.100 -0.543 0.000 0.771 91 P CB 0.990 32.391 31.700 -0.499 0.000 0.858 92 V N 2.775 122.745 119.914 0.093 0.000 2.760 92 V HA 0.418 4.538 4.120 -0.000 0.000 0.309 92 V C -1.401 174.822 176.094 0.214 0.000 1.077 92 V CA -0.729 61.674 62.300 0.171 0.000 0.910 92 V CB 1.843 33.776 31.823 0.183 0.000 1.008 92 V HN 0.617 nan 8.190 nan 0.000 0.424 93 H N 5.871 125.017 119.070 0.126 0.000 2.476 93 H HA 0.716 5.272 4.556 -0.001 0.000 0.328 93 H C -0.893 174.382 175.328 -0.088 0.000 1.073 93 H CA -0.370 55.732 56.048 0.089 0.000 1.229 93 H CB 1.243 31.174 29.762 0.281 0.000 1.432 93 H HN 0.657 nan 8.280 nan 0.000 0.477 94 I N 5.421 125.464 120.570 -0.878 0.000 2.474 94 I HA 0.346 4.516 4.170 -0.000 0.000 0.294 94 I C -0.716 174.874 176.117 -0.877 0.000 1.005 94 I CA -0.660 60.142 61.300 -0.831 0.000 1.113 94 I CB 1.558 38.966 38.000 -0.986 0.000 1.289 94 I HN 0.589 nan 8.210 nan 0.000 0.436 95 c N 5.050 123.410 118.600 -0.400 0.000 2.783 95 c HA 0.765 5.335 4.570 -0.000 0.000 0.312 95 c C -0.523 173.494 174.090 -0.121 0.000 1.182 95 c CA -0.692 55.500 56.329 -0.229 0.000 1.432 95 c CB 2.079 44.519 42.510 -0.117 0.000 1.933 95 c HN 0.570 nan 8.230 nan 0.000 0.473 96 V N 3.010 122.826 119.914 -0.164 0.000 2.888 96 V HA 0.904 5.024 4.120 -0.000 0.000 0.309 96 V C -0.668 175.323 176.094 -0.171 0.000 1.114 96 V CA 0.071 62.179 62.300 -0.319 0.000 0.940 96 V CB 2.512 33.921 31.823 -0.690 0.000 1.021 96 V HN 1.153 nan 8.190 nan 0.000 0.426 97 S N 4.497 120.072 115.700 -0.207 0.000 2.569 97 S HA 0.866 5.336 4.470 -0.000 0.000 0.280 97 S C -1.529 172.886 174.600 -0.308 0.000 1.111 97 S CA -0.693 57.337 58.200 -0.283 0.000 0.887 97 S CB 2.040 65.140 63.200 -0.167 0.000 1.095 97 S HN 1.285 nan 8.310 nan 0.000 0.476 98 W N 0.962 121.786 121.300 -0.794 0.000 3.217 98 W HA 0.599 5.259 4.660 -0.001 0.000 0.323 98 W C -1.452 174.819 176.519 -0.413 0.000 1.216 98 W CA -0.339 56.654 57.345 -0.587 0.000 1.194 98 W CB 1.396 30.441 29.460 -0.691 0.000 1.397 98 W HN 0.881 nan 8.180 nan 0.000 0.537 99 E N 1.677 121.273 120.200 -1.006 0.000 2.299 99 E HA 0.360 4.710 4.350 -0.000 0.000 0.260 99 E C -0.248 175.344 176.600 -1.679 0.000 0.944 99 E CA -0.568 55.257 56.400 -0.959 0.000 0.815 99 E CB 2.369 31.738 29.700 -0.551 0.000 1.252 99 E HN 0.309 nan 8.360 nan 0.000 0.418 100 S N -0.023 115.029 115.700 -1.079 0.000 2.506 100 S HA -0.056 4.414 4.470 -0.000 0.000 0.230 100 S C 1.636 175.998 174.600 -0.397 0.000 1.066 100 S CA 0.957 58.652 58.200 -0.841 0.000 0.940 100 S CB -0.004 62.890 63.200 -0.511 0.000 0.818 100 S HN 0.492 nan 8.310 nan 0.000 0.518 101 S N 1.982 117.495 115.700 -0.313 0.000 2.372 101 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 101 S C 1.946 176.455 174.600 -0.152 0.000 1.044 101 S CA 1.954 60.053 58.200 -0.169 0.000 1.050 101 S CB -0.573 62.538 63.200 -0.148 0.000 0.901 101 S HN 0.774 nan 8.310 nan 0.000 0.447 102 S N -0.658 114.912 115.700 -0.217 0.000 2.526 102 S HA 0.515 4.985 4.470 -0.000 0.000 0.220 102 S C 1.447 175.951 174.600 -0.159 0.000 1.017 102 S CA 0.432 58.539 58.200 -0.155 0.000 0.930 102 S CB 0.323 63.440 63.200 -0.138 0.000 0.856 102 S HN 1.050 nan 8.310 nan 0.000 0.497 103 G N 1.905 110.528 108.800 -0.295 0.000 2.153 103 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.252 103 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.252 103 G C -0.046 174.804 174.900 -0.084 0.000 0.994 103 G CA 0.191 45.186 45.100 -0.175 0.000 0.698 103 G HN 0.506 nan 8.290 nan 0.000 0.521 104 I N 1.387 121.837 120.570 -0.200 0.000 2.379 104 I HA 0.543 4.712 4.170 -0.000 0.000 0.290 104 I C 0.854 176.956 176.117 -0.025 0.000 1.063 104 I CA -0.295 60.959 61.300 -0.078 0.000 1.351 104 I CB 0.576 38.520 38.000 -0.093 0.000 1.410 104 I HN 0.357 nan 8.210 nan 0.000 0.505 105 A N 6.554 129.447 122.820 0.123 0.000 2.317 105 A HA 0.684 5.004 4.320 -0.000 0.000 0.327 105 A C -0.209 177.407 177.584 0.053 0.000 1.178 105 A CA -0.524 51.593 52.037 0.133 0.000 0.817 105 A CB 1.336 20.456 19.000 0.200 0.000 1.189 105 A HN 0.758 nan 8.150 nan 0.000 0.489 106 E N 1.717 121.914 120.200 -0.005 0.000 2.290 106 E HA 0.552 4.902 4.350 -0.000 0.000 0.274 106 E C -1.789 174.831 176.600 0.033 0.000 0.889 106 E CA -0.416 56.011 56.400 0.046 0.000 0.760 106 E CB 1.146 30.889 29.700 0.072 0.000 1.206 106 E HN 0.511 nan 8.360 nan 0.000 0.419 107 F N 2.439 122.398 119.950 0.015 0.000 2.377 107 F HA 0.518 5.045 4.527 0.000 0.000 0.328 107 F C -0.486 175.272 175.800 -0.070 0.000 1.094 107 F CA -0.033 57.983 58.000 0.026 0.000 1.093 107 F CB 0.935 39.904 39.000 -0.051 0.000 1.214 107 F HN 0.384 nan 8.300 nan 0.000 0.518 108 W N 3.978 125.308 121.300 0.050 0.000 2.756 108 W HA 0.581 5.241 4.660 0.000 0.000 0.333 108 W C -1.554 174.915 176.519 -0.084 0.000 1.025 108 W CA -0.524 56.800 57.345 -0.033 0.000 1.246 108 W CB 1.246 30.671 29.460 -0.059 0.000 1.358 108 W HN 0.055 nan 8.180 nan 0.000 0.444 109 I N 4.958 125.557 120.570 0.048 0.000 2.362 109 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 109 I C 0.202 176.304 176.117 -0.025 0.000 0.994 109 I CA -0.549 60.725 61.300 -0.044 0.000 1.158 109 I CB 1.045 38.977 38.000 -0.114 0.000 1.315 109 I HN 0.435 nan 8.210 nan 0.000 0.451 110 N N 5.545 124.251 118.700 0.009 0.000 2.727 110 N HA -0.226 4.513 4.740 -0.000 0.000 0.249 110 N C 1.032 176.106 175.510 -0.728 0.000 1.048 110 N CA 1.218 54.145 53.050 -0.205 0.000 0.714 110 N CB -1.052 37.410 38.487 -0.043 0.000 0.959 110 N HN 1.149 nan 8.380 nan 0.000 0.544 111 G N -2.572 105.937 108.800 -0.485 0.000 2.241 111 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 111 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 111 G C 0.236 175.190 174.900 0.090 0.000 0.998 111 G CA 0.621 45.518 45.100 -0.338 0.000 0.621 111 G HN 0.509 nan 8.290 nan 0.000 0.519 112 T N 4.623 119.163 114.554 -0.023 0.000 2.806 112 T HA 0.552 4.902 4.350 -0.000 0.000 0.290 112 T C -2.274 172.254 174.700 -0.288 0.000 0.966 112 T CA -0.585 61.456 62.100 -0.099 0.000 1.060 112 T CB 2.374 71.173 68.868 -0.116 0.000 0.927 112 T HN 0.242 nan 8.240 nan 0.000 0.485 113 P HA 0.299 nan 4.420 nan 0.000 0.287 113 P C -0.408 176.536 177.300 -0.595 0.000 1.281 113 P CA -0.418 61.927 63.100 -1.259 0.000 0.781 113 P CB 0.834 31.474 31.700 -1.767 0.000 0.903 114 L N 2.976 123.945 121.223 -0.423 0.000 2.488 114 L HA 0.335 4.674 4.340 -0.000 0.000 0.249 114 L C 0.757 177.517 176.870 -0.183 0.000 1.151 114 L CA -1.358 53.358 54.840 -0.207 0.000 0.806 114 L CB 0.326 42.333 42.059 -0.087 0.000 1.261 114 L HN 0.120 nan 8.230 nan 0.000 0.484 115 V N 1.038 120.890 119.914 -0.104 0.000 2.529 115 V HA 0.003 4.123 4.120 -0.000 0.000 0.292 115 V C 0.434 176.508 176.094 -0.033 0.000 1.028 115 V CA -0.354 61.900 62.300 -0.077 0.000 1.074 115 V CB 0.079 31.870 31.823 -0.054 0.000 0.958 115 V HN 0.591 nan 8.190 nan 0.000 0.481 116 K N 4.534 124.909 120.400 -0.041 0.000 2.414 116 K HA 0.271 4.591 4.320 -0.000 0.000 0.272 116 K C -0.230 176.382 176.600 0.019 0.000 0.993 116 K CA -0.196 56.088 56.287 -0.004 0.000 0.964 116 K CB 0.370 32.856 32.500 -0.022 0.000 0.925 116 K HN 0.447 nan 8.250 nan 0.000 0.487 117 K N 0.557 120.988 120.400 0.052 0.000 2.443 117 K HA 0.509 4.829 4.320 -0.000 0.000 0.251 117 K C -0.340 176.299 176.600 0.064 0.000 0.972 117 K CA -0.871 55.449 56.287 0.055 0.000 0.833 117 K CB 2.256 34.806 32.500 0.082 0.000 1.317 117 K HN 0.813 nan 8.250 nan 0.000 0.441 118 G N 0.881 109.712 108.800 0.052 0.000 2.482 118 G HA2 0.834 4.793 3.960 -0.000 0.000 0.317 118 G HA3 0.834 4.793 3.960 -0.000 0.000 0.317 118 G C -0.965 173.985 174.900 0.083 0.000 1.241 118 G CA -0.717 44.422 45.100 0.066 0.000 0.967 118 G HN 0.543 nan 8.290 nan 0.000 0.482 119 L N -1.545 119.773 121.223 0.158 0.000 2.789 119 L HA 0.658 4.998 4.340 -0.000 0.000 0.258 119 L C -0.028 177.005 176.870 0.273 0.000 0.966 119 L CA -1.337 53.579 54.840 0.127 0.000 0.916 119 L CB 1.660 43.765 42.059 0.077 0.000 1.475 119 L HN 0.543 nan 8.230 nan 0.000 0.418 120 R N 1.062 121.630 120.500 0.112 0.000 3.322 120 R HA -0.194 4.146 4.340 -0.000 0.000 0.253 120 R C 0.007 176.566 176.300 0.432 0.000 0.987 120 R CA 1.259 57.482 56.100 0.204 0.000 0.666 120 R CB -1.385 28.985 30.300 0.116 0.000 1.072 120 R HN 0.953 nan 8.270 nan 0.000 0.447 121 Q N 0.028 119.964 119.800 0.226 0.000 2.361 121 Q HA 0.231 4.571 4.340 -0.000 0.000 0.276 121 Q C 1.322 177.441 176.000 0.198 0.000 1.022 121 Q CA 1.292 57.176 55.803 0.135 0.000 0.898 121 Q CB 0.414 29.180 28.738 0.047 0.000 1.246 121 Q HN 0.473 nan 8.270 nan 0.000 0.410 122 G N 2.381 111.273 108.800 0.152 0.000 2.196 122 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.268 122 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.268 122 G C -0.302 174.862 174.900 0.440 0.000 0.975 122 G CA 0.718 45.961 45.100 0.238 0.000 0.648 122 G HN 0.750 nan 8.290 nan 0.000 0.538 123 Y N 0.047 120.566 120.300 0.364 0.000 2.300 123 Y HA 0.639 5.189 4.550 -0.000 0.000 0.328 123 Y C -0.168 176.104 175.900 0.619 0.000 1.270 123 Y CA -1.132 57.251 58.100 0.470 0.000 1.352 123 Y CB 0.497 39.203 38.460 0.410 0.000 1.286 123 Y HN 0.001 nan 8.280 nan 0.000 0.536 124 F N 2.595 122.256 119.950 -0.483 0.000 2.546 124 F HA 0.527 5.054 4.527 -0.000 0.000 0.320 124 F C -0.768 174.704 175.800 -0.547 0.000 1.076 124 F CA -1.219 56.620 58.000 -0.268 0.000 0.928 124 F CB 1.647 40.557 39.000 -0.149 0.000 1.189 124 F HN 0.160 nan 8.300 nan 0.000 0.465 125 V N 1.614 121.528 119.914 -0.000 0.000 2.509 125 V HA 0.486 4.606 4.120 -0.000 0.000 0.284 125 V C 0.479 176.647 176.094 0.124 0.000 1.047 125 V CA -0.892 61.437 62.300 0.048 0.000 0.952 125 V CB 0.598 32.447 31.823 0.043 0.000 0.988 125 V HN 0.865 nan 8.190 nan 0.000 0.469 126 E N 2.470 122.769 120.200 0.166 0.000 2.641 126 E HA 0.216 4.566 4.350 -0.000 0.000 0.272 126 E C 1.014 177.740 176.600 0.210 0.000 0.990 126 E CA 0.560 57.070 56.400 0.183 0.000 0.971 126 E CB 0.260 nan 29.700 nan 0.000 0.967 126 E HN 1.262 nan 8.360 nan 0.000 0.464 127 A N 1.720 124.626 122.820 0.145 0.000 2.343 127 A HA 0.180 4.500 4.320 -0.000 0.000 0.223 127 A C 0.672 178.303 177.584 0.079 0.000 1.214 127 A CA 0.131 52.247 52.037 0.131 0.000 0.900 127 A CB 0.501 19.570 19.000 0.114 0.000 0.942 127 A HN 0.514 nan 8.150 nan 0.000 0.507 128 Q N 1.264 121.088 119.800 0.041 0.000 2.456 128 Q HA 0.361 4.701 4.340 -0.000 0.000 0.252 128 Q C -2.895 173.058 176.000 -0.079 0.000 1.042 128 Q CA -1.587 54.212 55.803 -0.006 0.000 0.766 128 Q CB 2.451 31.191 28.738 0.004 0.000 1.196 128 Q HN 0.375 nan 8.270 nan 0.000 0.504 129 P HA 0.463 nan 4.420 nan 0.000 0.292 129 P C -0.972 176.150 177.300 -0.296 0.000 1.308 129 P CA -0.834 62.044 63.100 -0.371 0.000 0.933 129 P CB 2.246 33.439 31.700 -0.845 0.000 1.217 130 K N 1.894 122.097 120.400 -0.328 0.000 2.507 130 K HA 0.490 4.809 4.320 -0.000 0.000 0.253 130 K C -0.502 175.920 176.600 -0.297 0.000 0.969 130 K CA -0.545 55.611 56.287 -0.219 0.000 0.908 130 K CB 0.777 33.193 32.500 -0.140 0.000 1.127 130 K HN 0.451 nan 8.250 nan 0.000 0.437 131 I N 4.139 124.549 120.570 -0.267 0.000 2.297 131 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 131 I C -0.352 175.623 176.117 -0.237 0.000 1.033 131 I CA -0.901 60.203 61.300 -0.328 0.000 1.253 131 I CB 1.316 39.173 38.000 -0.239 0.000 1.396 131 I HN 0.122 nan 8.210 nan 0.000 0.476 132 V N 7.660 127.405 119.914 -0.282 0.000 2.417 132 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 132 V C -0.095 175.877 176.094 -0.203 0.000 1.024 132 V CA -0.607 61.595 62.300 -0.164 0.000 0.861 132 V CB 1.981 33.720 31.823 -0.140 0.000 0.985 132 V HN 0.391 nan 8.190 nan 0.000 0.436 133 L N 4.116 125.295 121.223 -0.074 0.000 2.322 133 L HA 0.923 5.263 4.340 -0.000 0.000 0.279 133 L C 0.930 177.778 176.870 -0.037 0.000 1.036 133 L CA 1.597 56.382 54.840 -0.092 0.000 0.807 133 L CB 1.337 43.408 42.059 0.020 0.000 1.226 133 L HN 0.855 nan 8.230 nan 0.000 0.433 134 G N 1.911 110.530 108.800 -0.301 0.000 3.047 134 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.203 134 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.203 134 G C 0.196 174.965 174.900 -0.219 0.000 1.444 134 G CA -0.366 44.550 45.100 -0.307 0.000 1.020 134 G HN 0.507 nan 8.290 nan 0.000 0.563 135 Q N 0.488 120.088 119.800 -0.333 0.000 2.496 135 Q HA 0.535 4.875 4.340 -0.000 0.000 0.286 135 Q C -1.081 174.533 176.000 -0.643 0.000 1.103 135 Q CA -0.632 54.815 55.803 -0.592 0.000 0.813 135 Q CB 2.113 30.133 28.738 -1.197 0.000 1.444 135 Q HN 0.508 nan 8.270 nan 0.000 0.443 136 E N 1.849 121.730 120.200 -0.533 0.000 2.089 136 E HA 0.080 4.429 4.350 -0.000 0.000 0.284 136 E C -0.694 175.700 176.600 -0.343 0.000 1.023 136 E CA -0.206 55.995 56.400 -0.332 0.000 0.819 136 E CB 0.656 30.269 29.700 -0.145 0.000 1.076 136 E HN 0.255 nan 8.360 nan 0.000 0.396 137 Q N 3.138 122.792 119.800 -0.243 0.000 2.337 137 Q HA 0.038 4.378 4.340 -0.000 0.000 0.270 137 Q C -0.438 175.547 176.000 -0.024 0.000 1.002 137 Q CA 0.555 56.344 55.803 -0.024 0.000 0.888 137 Q CB 0.977 29.703 28.738 -0.020 0.000 1.222 137 Q HN 0.615 nan 8.270 nan 0.000 0.400 138 D N 0.622 121.040 120.400 0.030 0.000 2.599 138 D HA 0.226 4.866 4.640 -0.000 0.000 0.249 138 D C -0.222 176.075 176.300 -0.005 0.000 1.313 138 D CA 0.179 54.175 54.000 -0.007 0.000 0.815 138 D CB 0.927 41.727 40.800 0.000 0.000 1.077 138 D HN 0.291 nan 8.370 nan 0.000 0.492 139 S N -0.930 114.761 115.700 -0.015 0.000 4.226 139 S HA 0.091 4.561 4.470 -0.000 0.000 0.268 139 S C 0.239 174.860 174.600 0.036 0.000 1.036 139 S CA -0.539 57.665 58.200 0.005 0.000 1.278 139 S CB 0.011 63.175 63.200 -0.060 0.000 1.727 139 S HN 0.212 nan 8.310 nan 0.000 0.608 140 Y N 0.138 120.434 120.300 -0.007 0.000 2.479 140 Y HA 0.637 5.187 4.550 -0.000 0.000 0.283 140 Y C 1.623 177.509 175.900 -0.023 0.000 1.109 140 Y CA 0.913 59.006 58.100 -0.012 0.000 1.239 140 Y CB -0.504 37.950 38.460 -0.010 0.000 1.108 140 Y HN 0.493 nan 8.280 nan 0.000 0.548 141 G N -0.446 107.911 108.800 -0.739 0.000 2.781 141 G HA2 0.420 4.380 3.960 -0.000 0.000 0.208 141 G HA3 0.420 4.380 3.960 -0.000 0.000 0.208 141 G C 0.474 175.171 174.900 -0.338 0.000 1.099 141 G CA 0.065 44.857 45.100 -0.512 0.000 0.776 141 G HN 0.936 nan 8.290 nan 0.000 0.532 142 G N 0.476 109.098 108.800 -0.297 0.000 2.949 142 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.658 142 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.658 142 G C -0.244 174.546 174.900 -0.184 0.000 1.194 142 G CA -0.630 44.400 45.100 -0.116 0.000 1.204 142 G HN 0.185 nan 8.290 nan 0.000 0.524 143 K N 2.078 122.472 120.400 -0.009 0.000 2.814 143 K HA 0.232 4.552 4.320 -0.000 0.000 0.213 143 K C 0.524 177.217 176.600 0.154 0.000 1.113 143 K CA -0.824 55.458 56.287 -0.009 0.000 1.145 143 K CB 0.175 32.656 32.500 -0.032 0.000 0.948 143 K HN 0.394 nan 8.250 nan 0.000 0.464 144 F N 1.946 121.847 119.950 -0.082 0.000 2.100 144 F HA -0.261 4.266 4.527 -0.000 0.000 0.436 144 F C 1.014 176.800 175.800 -0.024 0.000 0.805 144 F CA 0.400 58.368 58.000 -0.054 0.000 1.045 144 F CB -0.307 38.665 39.000 -0.046 0.000 0.820 144 F HN 0.249 nan 8.300 nan 0.000 0.536 145 D N 3.337 123.797 120.400 0.099 0.000 2.359 145 D HA 0.348 4.988 4.640 -0.000 0.000 0.230 145 D C 1.363 177.704 176.300 0.068 0.000 1.118 145 D CA 0.245 54.286 54.000 0.069 0.000 0.844 145 D CB 0.931 41.753 40.800 0.036 0.000 1.059 145 D HN 0.624 nan 8.370 nan 0.000 0.493 146 R N 2.495 123.045 120.500 0.084 0.000 2.139 146 R HA -0.117 4.223 4.340 -0.000 0.000 0.243 146 R C 1.778 178.112 176.300 0.055 0.000 1.145 146 R CA 1.690 57.837 56.100 0.078 0.000 0.976 146 R CB -0.921 nan 30.300 nan 0.000 0.866 146 R HN 0.374 nan 8.270 nan 0.000 0.449 147 S N -0.103 115.628 115.700 0.052 0.000 2.582 147 S HA 0.194 4.663 4.470 -0.000 0.000 0.249 147 S C 0.283 174.925 174.600 0.069 0.000 1.072 147 S CA -0.175 58.055 58.200 0.050 0.000 1.115 147 S CB -0.158 63.069 63.200 0.046 0.000 0.790 147 S HN 0.731 nan 8.310 nan 0.000 0.459 148 Q N 0.343 120.185 119.800 0.070 0.000 1.932 148 Q HA 0.104 4.444 4.340 -0.000 0.000 0.191 148 Q C -0.321 175.728 176.000 0.081 0.000 0.777 148 Q CA -0.190 55.680 55.803 0.111 0.000 0.953 148 Q CB 0.938 29.755 28.738 0.131 0.000 1.231 148 Q HN 0.543 nan 8.270 nan 0.000 0.418 149 S N 0.256 115.974 115.700 0.030 0.000 2.576 149 S HA 0.362 4.832 4.470 -0.000 0.000 0.276 149 S C -0.320 174.261 174.600 -0.033 0.000 1.339 149 S CA -0.603 57.592 58.200 -0.007 0.000 1.039 149 S CB 0.744 63.948 63.200 0.006 0.000 0.902 149 S HN 0.241 nan 8.310 nan 0.000 0.516 150 F N 2.774 122.579 119.950 -0.243 0.000 2.410 150 F HA 0.542 5.069 4.527 -0.001 0.000 0.348 150 F C -0.679 174.907 175.800 -0.355 0.000 1.106 150 F CA -0.939 56.826 58.000 -0.393 0.000 1.163 150 F CB 0.700 39.424 39.000 -0.460 0.000 1.129 150 F HN 0.398 nan 8.300 nan 0.000 0.516 151 V N 6.952 126.161 119.914 -1.174 0.000 2.340 151 V HA 0.803 4.923 4.120 -0.000 0.000 0.277 151 V C 0.120 175.560 176.094 -1.089 0.000 1.017 151 V CA 0.206 62.000 62.300 -0.844 0.000 0.820 151 V CB 0.220 31.772 31.823 -0.453 0.000 1.028 151 V HN 1.174 nan 8.190 nan 0.000 0.436 152 G N 4.312 112.503 108.800 -1.015 0.000 2.392 152 G HA2 0.376 4.335 3.960 -0.000 0.000 0.260 152 G HA3 0.376 4.335 3.960 -0.000 0.000 0.260 152 G C -1.539 173.384 174.900 0.037 0.000 1.226 152 G CA -0.611 44.147 45.100 -0.569 0.000 0.913 152 G HN 0.438 nan 8.290 nan 0.000 0.483 153 E N -0.354 120.034 120.200 0.313 0.000 2.207 153 E HA 0.667 5.017 4.350 -0.000 0.000 0.270 153 E C -0.976 176.073 176.600 0.747 0.000 0.927 153 E CA -0.767 55.992 56.400 0.598 0.000 0.799 153 E CB 2.479 32.578 29.700 0.664 0.000 1.172 153 E HN 0.251 nan 8.360 nan 0.000 0.404 154 I N 1.513 122.494 120.570 0.685 0.000 2.569 154 I HA 0.580 4.750 4.170 -0.000 0.000 0.290 154 I C 0.100 176.428 176.117 0.352 0.000 1.088 154 I CA -0.329 61.256 61.300 0.474 0.000 1.047 154 I CB 1.524 39.726 38.000 0.338 0.000 1.237 154 I HN 0.729 nan 8.210 nan 0.000 0.421 155 G N 2.927 111.782 108.800 0.090 0.000 2.645 155 G HA2 0.425 4.384 3.960 -0.000 0.000 0.292 155 G HA3 0.425 4.384 3.960 -0.000 0.000 0.292 155 G C -0.698 173.668 174.900 -0.891 0.000 1.415 155 G CA -0.425 44.436 45.100 -0.399 0.000 0.785 155 G HN 0.542 nan 8.290 nan 0.000 0.483 156 D N -1.221 118.168 120.400 -1.684 0.000 2.737 156 D HA -0.163 4.476 4.640 -0.000 0.000 0.233 156 D C 0.392 176.270 176.300 -0.703 0.000 1.155 156 D CA 0.929 54.234 54.000 -1.157 0.000 0.667 156 D CB -0.413 40.253 40.800 -0.223 0.000 1.060 156 D HN 0.326 nan 8.370 nan 0.000 0.427 157 L N 0.400 120.985 121.223 -1.063 0.000 2.416 157 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 157 L C -0.551 176.125 176.870 -0.323 0.000 1.161 157 L CA 0.291 54.954 54.840 -0.295 0.000 0.845 157 L CB 0.373 42.373 42.059 -0.098 0.000 1.119 157 L HN -0.039 nan 8.230 nan 0.000 0.464 158 Y N 4.914 125.194 120.300 -0.032 0.000 2.513 158 Y HA 0.575 5.124 4.550 -0.000 0.000 0.340 158 Y C -0.390 175.340 175.900 -0.284 0.000 1.055 158 Y CA -0.737 57.218 58.100 -0.241 0.000 1.020 158 Y CB 1.888 40.091 38.460 -0.428 0.000 1.301 158 Y HN 0.490 nan 8.280 nan 0.000 0.453 159 M N 3.724 123.151 119.600 -0.287 0.000 2.206 159 M HA 0.354 4.834 4.480 -0.000 0.000 0.272 159 M C -2.044 174.209 176.300 -0.078 0.000 1.012 159 M CA -0.265 55.000 55.300 -0.058 0.000 0.986 159 M CB 1.523 34.139 32.600 0.026 0.000 1.740 159 M HN 0.704 nan 8.290 nan 0.000 0.472 160 W N 2.646 124.042 121.300 0.160 0.000 2.390 160 W HA 0.306 4.965 4.660 -0.000 0.000 0.362 160 W C 0.471 177.094 176.519 0.173 0.000 1.206 160 W CA -0.230 57.200 57.345 0.142 0.000 1.355 160 W CB 0.967 30.486 29.460 0.098 0.000 1.278 160 W HN 0.623 nan 8.180 nan 0.000 0.653 161 D N -0.387 120.246 120.400 0.389 0.000 2.491 161 D HA 0.059 4.699 4.640 -0.000 0.000 0.228 161 D C 0.071 176.515 176.300 0.239 0.000 1.183 161 D CA 0.037 54.210 54.000 0.290 0.000 0.827 161 D CB -0.018 40.907 40.800 0.208 0.000 0.989 161 D HN 0.191 nan 8.370 nan 0.000 0.494 162 S N -1.683 114.162 115.700 0.242 0.000 2.656 162 S HA 0.521 4.991 4.470 -0.000 0.000 0.273 162 S C -0.884 173.733 174.600 0.029 0.000 1.168 162 S CA -0.880 57.380 58.200 0.100 0.000 0.817 162 S CB 1.655 64.889 63.200 0.057 0.000 1.146 162 S HN -0.094 nan 8.310 nan 0.000 0.475 163 V N 2.409 122.284 119.914 -0.066 0.000 2.368 163 V HA 0.350 4.470 4.120 -0.000 0.000 0.266 163 V C -0.494 175.488 176.094 -0.186 0.000 1.045 163 V CA -0.547 61.675 62.300 -0.131 0.000 0.899 163 V CB 0.137 31.876 31.823 -0.140 0.000 1.006 163 V HN 0.701 nan 8.190 nan 0.000 0.470 164 L N 9.471 130.523 121.223 -0.286 0.000 2.456 164 L HA 0.296 4.636 4.340 -0.000 0.000 0.272 164 L C -1.543 175.137 176.870 -0.317 0.000 1.189 164 L CA -0.848 53.757 54.840 -0.391 0.000 0.846 164 L CB -0.093 41.595 42.059 -0.619 0.000 1.111 164 L HN 0.436 nan 8.230 nan 0.000 0.475 165 P HA 0.179 nan 4.420 nan 0.000 0.274 165 P C -2.295 174.837 177.300 -0.280 0.000 1.246 165 P CA -1.554 61.423 63.100 -0.206 0.000 0.795 165 P CB 0.221 31.828 31.700 -0.155 0.000 1.006 166 P HA -0.227 nan 4.420 nan 0.000 0.217 166 P C 1.264 178.381 177.300 -0.306 0.000 1.151 166 P CA 1.764 64.678 63.100 -0.311 0.000 0.849 166 P CB -0.026 31.666 31.700 -0.013 0.000 0.787 167 E N -0.721 119.361 120.200 -0.197 0.000 2.038 167 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 167 E C 1.831 178.303 176.600 -0.213 0.000 1.000 167 E CA 1.431 57.734 56.400 -0.162 0.000 0.803 167 E CB -0.985 28.642 29.700 -0.121 0.000 0.750 167 E HN 0.287 nan 8.360 nan 0.000 0.448 168 N N 0.324 118.860 118.700 -0.273 0.000 2.166 168 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 168 N C 1.855 177.139 175.510 -0.376 0.000 1.019 168 N CA 0.886 53.740 53.050 -0.326 0.000 0.856 168 N CB -0.222 38.009 38.487 -0.427 0.000 0.993 168 N HN 0.198 nan 8.380 nan 0.000 0.426 169 I N 0.804 121.091 120.570 -0.471 0.000 2.286 169 I HA -0.217 3.952 4.170 -0.000 0.000 0.248 169 I C 1.819 177.745 176.117 -0.318 0.000 1.115 169 I CA 0.884 61.876 61.300 -0.513 0.000 1.392 169 I CB -0.181 37.240 38.000 -0.965 0.000 1.065 169 I HN 0.078 nan 8.210 nan 0.000 0.418 170 L N -0.586 120.474 121.223 -0.271 0.000 2.217 170 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 170 L C 2.610 179.444 176.870 -0.059 0.000 1.107 170 L CA 0.715 55.496 54.840 -0.098 0.000 0.783 170 L CB -0.474 41.546 42.059 -0.065 0.000 0.919 170 L HN 0.138 nan 8.230 nan 0.000 0.442 171 S N 0.053 115.679 115.700 -0.123 0.000 2.355 171 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 171 S C 2.230 176.754 174.600 -0.126 0.000 1.031 171 S CA 1.245 59.377 58.200 -0.114 0.000 0.993 171 S CB -0.157 62.968 63.200 -0.125 0.000 0.859 171 S HN 0.488 nan 8.310 nan 0.000 0.453 172 A N 0.166 122.908 122.820 -0.131 0.000 1.940 172 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 172 A C 1.953 179.427 177.584 -0.184 0.000 1.176 172 A CA 1.696 53.672 52.037 -0.101 0.000 0.631 172 A CB -0.875 18.138 19.000 0.022 0.000 0.814 172 A HN 0.648 nan 8.150 nan 0.000 0.446 173 Y N 0.171 120.239 120.300 -0.386 0.000 2.293 173 Y HA -0.140 4.410 4.550 -0.000 0.000 0.291 173 Y C 2.310 178.011 175.900 -0.332 0.000 1.137 173 Y CA 1.937 59.660 58.100 -0.630 0.000 1.202 173 Y CB -0.069 38.116 38.460 -0.458 0.000 0.990 173 Y HN 0.300 nan 8.280 nan 0.000 0.537 174 Q N -0.295 119.273 119.800 -0.386 0.000 2.245 174 Q HA 0.169 4.508 4.340 -0.000 0.000 0.201 174 Q C 1.512 177.346 176.000 -0.277 0.000 0.955 174 Q CA 1.248 56.836 55.803 -0.359 0.000 0.870 174 Q CB 0.075 28.714 28.738 -0.166 0.000 0.945 174 Q HN 0.647 nan 8.270 nan 0.000 0.461 175 G N -0.095 108.576 108.800 -0.215 0.000 2.161 175 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.140 175 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.140 175 G C -0.065 174.781 174.900 -0.090 0.000 1.040 175 G CA 0.052 45.068 45.100 -0.140 0.000 0.735 175 G HN 0.144 nan 8.290 nan 0.000 0.496 176 T N 2.471 116.963 114.554 -0.104 0.000 3.631 176 T HA 0.408 4.757 4.350 -0.000 0.000 0.256 176 T C -2.277 172.365 174.700 -0.098 0.000 1.187 176 T CA -0.594 61.459 62.100 -0.078 0.000 1.667 176 T CB 2.372 71.208 68.868 -0.054 0.000 0.804 176 T HN 0.272 nan 8.240 nan 0.000 0.639 177 P HA 0.276 nan 4.420 nan 0.000 0.271 177 P C -0.321 176.986 177.300 0.011 0.000 1.244 177 P CA -0.599 62.422 63.100 -0.131 0.000 0.793 177 P CB 0.902 32.313 31.700 -0.481 0.000 0.984 178 L N 1.339 122.681 121.223 0.198 0.000 2.439 178 L HA 0.370 4.709 4.340 -0.000 0.000 0.259 178 L C -1.830 175.271 176.870 0.384 0.000 1.129 178 L CA -1.884 53.094 54.840 0.231 0.000 0.803 178 L CB -0.428 41.733 42.059 0.171 0.000 1.161 178 L HN 0.326 nan 8.230 nan 0.000 0.462 179 P HA 0.046 nan 4.420 nan 0.000 0.261 179 P C -0.592 176.834 177.300 0.210 0.000 1.203 179 P CA -0.088 63.136 63.100 0.208 0.000 0.767 179 P CB 0.476 32.267 31.700 0.153 0.000 0.785 180 A N 4.544 127.324 122.820 -0.066 0.000 2.262 180 A HA 0.166 4.486 4.320 -0.000 0.000 0.275 180 A C 1.160 178.620 177.584 -0.207 0.000 1.402 180 A CA 0.620 52.287 52.037 -0.617 0.000 0.817 180 A CB -0.183 18.458 19.000 -0.599 0.000 1.271 180 A HN 0.726 nan 8.150 nan 0.000 0.520 181 N N -3.117 115.468 118.700 -0.192 0.000 1.890 181 N HA 0.062 4.802 4.740 -0.000 0.000 0.221 181 N C -0.149 175.372 175.510 0.018 0.000 1.445 181 N CA 0.496 53.538 53.050 -0.013 0.000 0.703 181 N CB -0.495 38.036 38.487 0.074 0.000 1.071 181 N HN 0.459 nan 8.380 nan 0.000 0.582 182 I N -0.145 120.417 120.570 -0.014 0.000 4.046 182 I HA 0.367 4.537 4.170 -0.000 0.000 0.285 182 I C -0.432 175.709 176.117 0.039 0.000 1.183 182 I CA 0.336 61.666 61.300 0.051 0.000 1.337 182 I CB 0.827 38.883 38.000 0.093 0.000 1.478 182 I HN -0.117 nan 8.210 nan 0.000 0.452 183 L N 1.396 122.606 121.223 -0.022 0.000 2.516 183 L HA 0.438 4.778 4.340 -0.000 0.000 0.267 183 L C -1.788 175.015 176.870 -0.112 0.000 0.957 183 L CA -0.515 54.320 54.840 -0.008 0.000 0.860 183 L CB 2.412 44.517 42.059 0.077 0.000 1.265 183 L HN -0.040 nan 8.230 nan 0.000 0.403 184 D N 1.521 121.862 120.400 -0.099 0.000 2.629 184 D HA 0.128 4.767 4.640 -0.000 0.000 0.250 184 D C 0.156 176.336 176.300 -0.200 0.000 1.126 184 D CA -0.409 53.501 54.000 -0.149 0.000 0.852 184 D CB 1.951 42.730 40.800 -0.034 0.000 1.335 184 D HN 0.555 nan 8.370 nan 0.000 0.518 185 W N 3.064 123.864 121.300 -0.832 0.000 2.402 185 W HA -0.100 4.560 4.660 0.000 0.000 0.286 185 W C 0.870 177.219 176.519 -0.283 0.000 1.221 185 W CA 0.567 57.553 57.345 -0.599 0.000 1.257 185 W CB 0.526 29.491 29.460 -0.825 0.000 1.120 185 W HN 0.552 nan 8.180 nan 0.000 0.551 186 Q N -0.455 119.332 119.800 -0.021 0.000 2.415 186 Q HA 0.117 4.457 4.340 -0.000 0.000 0.206 186 Q C 0.450 176.348 176.000 -0.171 0.000 0.946 186 Q CA 0.407 56.187 55.803 -0.039 0.000 0.951 186 Q CB 0.354 29.157 28.738 0.107 0.000 1.026 186 Q HN 0.110 nan 8.270 nan 0.000 0.510 187 A N 0.591 123.261 122.820 -0.249 0.000 3.241 187 A HA 0.244 4.563 4.320 -0.000 0.000 0.198 187 A C -1.012 176.396 177.584 -0.293 0.000 1.003 187 A CA -0.543 51.222 52.037 -0.453 0.000 1.134 187 A CB 0.045 18.766 19.000 -0.466 0.000 1.289 187 A HN 0.211 nan 8.150 nan 0.000 0.623 188 L N 0.277 121.367 121.223 -0.222 0.000 2.418 188 L HA 0.565 4.905 4.340 -0.000 0.000 0.265 188 L C -0.014 176.896 176.870 0.067 0.000 1.143 188 L CA 0.164 54.959 54.840 -0.076 0.000 0.809 188 L CB 0.925 42.885 42.059 -0.166 0.000 1.124 188 L HN 0.395 nan 8.230 nan 0.000 0.456 189 N N 2.412 121.194 118.700 0.136 0.000 2.682 189 N HA 0.373 5.113 4.740 -0.000 0.000 0.252 189 N C -1.513 174.098 175.510 0.168 0.000 1.081 189 N CA -0.484 52.634 53.050 0.113 0.000 0.844 189 N CB 0.635 39.157 38.487 0.058 0.000 1.167 189 N HN 0.511 nan 8.380 nan 0.000 0.523 190 Y N 0.235 120.547 120.300 0.020 0.000 2.772 190 Y HA 0.765 5.315 4.550 -0.000 0.000 0.324 190 Y C -0.792 175.111 175.900 0.006 0.000 1.169 190 Y CA -1.451 56.667 58.100 0.030 0.000 1.198 190 Y CB 0.718 39.231 38.460 0.087 0.000 1.402 190 Y HN 0.254 nan 8.280 nan 0.000 0.577 191 E N 0.420 120.634 120.200 0.024 0.000 2.539 191 E HA 0.368 4.718 4.350 -0.000 0.000 0.332 191 E C -1.735 174.867 176.600 0.003 0.000 0.910 191 E CA -0.480 55.868 56.400 -0.087 0.000 0.785 191 E CB 0.471 30.118 29.700 -0.088 0.000 1.406 191 E HN 0.646 nan 8.360 nan 0.000 0.391 192 I N 2.022 122.614 120.570 0.035 0.000 2.754 192 I HA 0.214 4.384 4.170 -0.000 0.000 0.285 192 I C 0.229 176.275 176.117 -0.119 0.000 1.166 192 I CA -0.104 61.171 61.300 -0.041 0.000 1.417 192 I CB 0.507 38.522 38.000 0.025 0.000 1.382 192 I HN 0.505 nan 8.210 nan 0.000 0.588 193 R N 3.423 123.788 120.500 -0.224 0.000 2.625 193 R HA 0.543 4.883 4.340 -0.000 0.000 0.286 193 R C -0.481 175.681 176.300 -0.229 0.000 1.406 193 R CA 0.444 56.374 56.100 -0.284 0.000 1.052 193 R CB 0.824 30.784 30.300 -0.567 0.000 1.203 193 R HN 0.948 nan 8.270 nan 0.000 0.502 194 G N 1.879 110.625 108.800 -0.090 0.000 2.378 194 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.198 194 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.198 194 G C -1.798 173.150 174.900 0.080 0.000 1.223 194 G CA -0.301 44.798 45.100 -0.001 0.000 1.088 194 G HN 0.336 nan 8.290 nan 0.000 0.530 195 Y N 1.467 121.737 120.300 -0.050 0.000 2.691 195 Y HA 0.595 5.145 4.550 -0.000 0.000 0.338 195 Y C 0.297 176.130 175.900 -0.112 0.000 1.148 195 Y CA -0.970 57.098 58.100 -0.053 0.000 1.430 195 Y CB 0.381 38.832 38.460 -0.016 0.000 1.303 195 Y HN 1.288 nan 8.280 nan 0.000 0.499 196 V N 7.441 127.280 119.914 -0.124 0.000 2.697 196 V HA 0.529 4.649 4.120 -0.000 0.000 0.300 196 V C -1.523 174.478 176.094 -0.155 0.000 1.115 196 V CA -0.722 61.343 62.300 -0.393 0.000 0.912 196 V CB 1.216 32.576 31.823 -0.772 0.000 1.024 196 V HN 0.372 nan 8.190 nan 0.000 0.431 197 I N 6.748 127.242 120.570 -0.126 0.000 2.566 197 I HA 0.533 4.703 4.170 -0.000 0.000 0.303 197 I C 0.222 176.381 176.117 0.070 0.000 0.983 197 I CA -0.490 60.818 61.300 0.013 0.000 1.235 197 I CB 1.753 39.764 38.000 0.018 0.000 1.386 197 I HN 0.531 nan 8.210 nan 0.000 0.494 198 I N 5.246 125.855 120.570 0.065 0.000 2.339 198 I HA 0.359 4.529 4.170 -0.000 0.000 0.290 198 I C 0.011 176.124 176.117 -0.007 0.000 0.994 198 I CA -0.594 60.703 61.300 -0.004 0.000 1.191 198 I CB 0.524 38.492 38.000 -0.054 0.000 1.343 198 I HN 0.379 nan 8.210 nan 0.000 0.458 199 K N 6.505 126.902 120.400 -0.004 0.000 2.466 199 K HA 0.591 4.911 4.320 -0.000 0.000 0.260 199 K C -2.703 173.893 176.600 -0.006 0.000 1.011 199 K CA -1.978 54.316 56.287 0.012 0.000 0.871 199 K CB 2.307 34.838 32.500 0.052 0.000 1.404 199 K HN 0.085 nan 8.250 nan 0.000 0.450 200 P HA 0.113 nan 4.420 nan 0.000 0.272 200 P C -0.609 176.658 177.300 -0.055 0.000 1.223 200 P CA -0.524 62.557 63.100 -0.032 0.000 0.784 200 P CB 0.408 32.095 31.700 -0.022 0.000 0.923 201 L N 4.208 125.354 121.223 -0.129 0.000 2.312 201 L HA 0.153 4.493 4.340 -0.000 0.000 0.287 201 L C 0.531 177.217 176.870 -0.306 0.000 1.091 201 L CA 0.073 54.727 54.840 -0.311 0.000 0.846 201 L CB -0.057 41.742 42.059 -0.433 0.000 1.219 201 L HN 0.180 nan 8.230 nan 0.000 0.439 202 V N 3.072 122.874 119.914 -0.186 0.000 3.342 202 V HA 0.305 4.425 4.120 -0.000 0.000 0.322 202 V C -0.032 176.117 176.094 0.092 0.000 1.370 202 V CA -0.460 61.829 62.300 -0.018 0.000 1.170 202 V CB -1.261 30.623 31.823 0.103 0.000 1.101 202 V HN 0.724 nan 8.190 nan 0.000 0.442 203 W N 0.273 121.611 121.300 0.064 0.000 2.820 203 W HA 0.886 5.546 4.660 0.000 0.000 0.350 203 W C -0.842 175.672 176.519 -0.009 0.000 1.116 203 W CA -0.685 56.675 57.345 0.024 0.000 1.146 203 W CB 1.249 30.721 29.460 0.020 0.000 1.433 203 W HN -0.013 nan 8.180 nan 0.000 0.561 204 V N 0.000 120.079 119.914 0.276 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 204 V CA 0.000 62.385 62.300 0.142 0.000 1.235 204 V CB 0.000 31.836 31.823 0.021 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556