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 2pkm_1_A DATA FIRST_RESID -6 DATA SEQUENCE DLYFQSXXTI AVTGSIATDH LMRFPGRFSE QLLPEHLHKV SLSFLVDDLV DATA SEQUENCE MHRGGVAGNM AFAIGVLGGE VALVGAAGAD FADYRDWLKA RGVNCDHVLI DATA SEQUENCE SETAHTARFT CTTDVDMAQI ASFYPGAMSE ARNIKLADVV SAIGKPELVI DATA SEQUENCE IGANDPEAMF LHTEECRKLG LAFAADPSQQ LARLSGEEIR RLVNGAAYLF DATA SEQUENCE TNDYEWDLLL SKTGWSEADV MAQIDLRVTT LGPKGVDLVE PDGTTIHVGV DATA SEQUENCE VPETSQTDPT GVGDAFRAGF LTGRSAGLGL ERSAQLGSLV AVLVLESTGT DATA SEQUENCE QEWQWDYEAA ASRLAGAYGE HAAAEIVAVL A 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 -6 D HA 0.000 nan 4.640 nan 0.000 0.175 -6 D C 0.000 176.334 176.300 0.057 0.000 2.045 -6 D CA 0.000 54.020 54.000 0.034 0.000 0.868 -6 D CB 0.000 40.812 40.800 0.019 0.000 0.688 -5 L N 3.265 124.536 121.223 0.079 0.000 2.653 -5 L HA 0.320 4.676 4.340 0.026 0.000 0.231 -5 L C 0.637 177.579 176.870 0.119 0.000 1.153 -5 L CA -0.191 54.696 54.840 0.079 0.000 0.933 -5 L CB -0.578 41.517 42.059 0.061 0.000 1.175 -5 L HN 0.421 nan 8.230 nan 0.000 0.473 -4 Y N 0.464 120.763 120.300 -0.001 0.000 2.357 -4 Y HA 0.178 4.744 4.550 0.026 0.000 0.340 -4 Y C 0.777 176.679 175.900 0.003 0.000 1.260 -4 Y CA -1.075 57.024 58.100 -0.002 0.000 1.425 -4 Y CB 0.548 38.956 38.460 -0.086 0.000 1.326 -4 Y HN 0.134 nan 8.280 nan 0.000 0.580 -3 F N 1.857 121.558 119.950 -0.413 0.000 2.496 -3 F HA 0.509 5.052 4.527 0.026 0.000 0.344 -3 F C -0.115 175.657 175.800 -0.047 0.000 1.155 -3 F CA -0.551 57.313 58.000 -0.228 0.000 1.302 -3 F CB -0.261 38.551 39.000 -0.314 0.000 1.159 -3 F HN 0.540 nan 8.300 nan 0.000 0.595 -2 Q N 1.685 121.552 119.800 0.111 0.000 2.227 -2 Q HA 0.721 5.077 4.340 0.026 0.000 0.245 -2 Q C -0.346 175.719 176.000 0.109 0.000 0.926 -2 Q CA -0.160 55.662 55.803 0.032 0.000 0.895 -2 Q CB 1.393 30.161 28.738 0.050 0.000 1.230 -2 Q HN 1.188 nan 8.270 nan 0.000 0.450 3 I N 1.890 122.459 120.570 -0.003 0.000 2.336 3 I HA 0.624 4.810 4.170 0.026 0.000 0.292 3 I C 0.459 176.579 176.117 0.005 0.000 0.991 3 I CA -0.714 60.589 61.300 0.006 0.000 1.227 3 I CB 1.329 39.329 38.000 -0.000 0.000 1.366 3 I HN 0.795 nan 8.210 nan 0.000 0.466 4 A N 6.900 129.722 122.820 0.003 0.000 2.260 4 A HA 0.632 4.968 4.320 0.026 0.000 0.308 4 A C -0.462 177.124 177.584 0.004 0.000 1.254 4 A CA -0.433 51.597 52.037 -0.011 0.000 0.874 4 A CB 0.646 19.615 19.000 -0.052 0.000 1.153 4 A HN 0.474 nan 8.150 nan 0.000 0.527 5 V N 3.756 123.675 119.914 0.009 0.000 2.328 5 V HA 0.442 4.578 4.120 0.026 0.000 0.278 5 V C 0.653 176.755 176.094 0.014 0.000 1.021 5 V CA -0.092 62.223 62.300 0.024 0.000 0.838 5 V CB 0.941 32.786 31.823 0.037 0.000 0.999 5 V HN 1.016 nan 8.190 nan 0.000 0.447 6 T N 1.793 116.360 114.554 0.021 0.000 2.902 6 T HA 0.923 5.289 4.350 0.026 0.000 0.283 6 T C 0.179 174.926 174.700 0.078 0.000 1.009 6 T CA 0.149 62.271 62.100 0.037 0.000 1.051 6 T CB 1.901 70.791 68.868 0.037 0.000 0.999 6 T HN 1.428 nan 8.240 nan 0.000 0.474 7 G N 1.363 110.211 108.800 0.080 0.000 2.350 7 G HA2 0.388 4.363 3.960 0.026 0.000 0.282 7 G HA3 0.388 4.363 3.960 0.026 0.000 0.282 7 G C -0.565 174.358 174.900 0.038 0.000 1.314 7 G CA -0.412 44.717 45.100 0.049 0.000 0.915 7 G HN 1.409 nan 8.290 nan 0.000 0.499 8 S N -0.920 114.789 115.700 0.016 0.000 2.592 8 S HA 0.730 5.216 4.470 0.026 0.000 0.271 8 S C 0.026 174.705 174.600 0.132 0.000 1.326 8 S CA -0.416 57.827 58.200 0.072 0.000 1.024 8 S CB 1.341 64.562 63.200 0.034 0.000 0.921 8 S HN 0.768 nan 8.310 nan 0.000 0.527 9 I N 1.648 122.322 120.570 0.174 0.000 2.410 9 I HA 0.651 4.836 4.170 0.026 0.000 0.286 9 I C 0.102 176.424 176.117 0.342 0.000 1.009 9 I CA -0.436 60.991 61.300 0.212 0.000 1.111 9 I CB 1.219 39.225 38.000 0.010 0.000 1.262 9 I HN 0.913 nan 8.210 nan 0.000 0.443 10 A N 3.968 127.055 122.820 0.444 0.000 2.564 10 A HA 0.861 5.196 4.320 0.026 0.000 0.288 10 A C -0.714 177.047 177.584 0.294 0.000 1.164 10 A CA -0.568 51.671 52.037 0.338 0.000 0.712 10 A CB 1.797 20.986 19.000 0.315 0.000 1.303 10 A HN 0.455 nan 8.150 nan 0.000 0.418 11 T N 1.789 116.452 114.554 0.181 0.000 2.767 11 T HA 0.513 4.879 4.350 0.026 0.000 0.284 11 T C -1.272 173.542 174.700 0.189 0.000 0.973 11 T CA -0.106 62.077 62.100 0.138 0.000 0.996 11 T CB 0.719 69.660 68.868 0.122 0.000 0.927 11 T HN 0.488 nan 8.240 nan 0.000 0.456 12 D N 2.252 122.818 120.400 0.277 0.000 2.233 12 D HA 0.296 4.952 4.640 0.026 0.000 0.240 12 D C -0.406 176.143 176.300 0.416 0.000 1.074 12 D CA -0.354 53.900 54.000 0.423 0.000 0.838 12 D CB 0.747 41.854 40.800 0.511 0.000 1.124 12 D HN 0.407 nan 8.370 nan 0.000 0.475 13 H N 1.741 120.850 119.070 0.066 0.000 2.623 13 H HA 0.391 4.962 4.556 0.026 0.000 0.299 13 H C -0.372 174.939 175.328 -0.027 0.000 1.052 13 H CA -0.408 55.635 56.048 -0.008 0.000 1.231 13 H CB 0.269 30.000 29.762 -0.051 0.000 1.389 13 H HN 0.148 nan 8.280 nan 0.000 0.469 14 L N 4.326 125.630 121.223 0.135 0.000 2.296 14 L HA 0.527 4.883 4.340 0.026 0.000 0.286 14 L C 0.009 176.925 176.870 0.076 0.000 1.023 14 L CA -0.305 54.601 54.840 0.111 0.000 0.812 14 L CB 1.040 43.218 42.059 0.199 0.000 1.223 14 L HN 0.403 nan 8.230 nan 0.000 0.421 15 M N 2.796 122.433 119.600 0.062 0.000 2.644 15 M HA 0.568 5.063 4.480 0.026 0.000 0.304 15 M C -0.780 175.572 176.300 0.087 0.000 1.215 15 M CA -0.588 54.754 55.300 0.069 0.000 0.871 15 M CB 2.856 35.501 32.600 0.075 0.000 1.740 15 M HN 0.438 nan 8.290 nan 0.000 0.464 16 R N 1.006 121.558 120.500 0.086 0.000 2.437 16 R HA 0.464 4.819 4.340 0.026 0.000 0.310 16 R C -1.573 174.806 176.300 0.131 0.000 0.955 16 R CA -0.549 55.595 56.100 0.074 0.000 0.851 16 R CB 1.919 32.233 30.300 0.023 0.000 1.161 16 R HN 0.503 nan 8.270 nan 0.000 0.446 17 F N 6.045 125.958 119.950 -0.062 0.000 2.390 17 F HA 0.352 4.894 4.527 0.026 0.000 0.361 17 F C -1.811 173.914 175.800 -0.126 0.000 1.124 17 F CA -3.035 54.926 58.000 -0.065 0.000 1.149 17 F CB 1.104 40.040 39.000 -0.107 0.000 1.160 17 F HN 0.370 nan 8.300 nan 0.000 0.501 18 P HA 0.254 nan 4.420 nan 0.000 0.228 18 P C -0.083 176.778 177.300 -0.732 0.000 1.748 18 P CA 0.362 63.175 63.100 -0.478 0.000 0.909 18 P CB 0.020 31.563 31.700 -0.262 0.000 1.882 19 G N -0.134 107.983 108.800 -1.138 0.000 2.706 19 G HA2 0.495 4.471 3.960 0.026 0.000 0.307 19 G HA3 0.495 4.471 3.960 0.026 0.000 0.307 19 G C -1.630 172.982 174.900 -0.481 0.000 1.307 19 G CA -0.814 43.768 45.100 -0.864 0.000 0.790 19 G HN 0.182 nan 8.290 nan 0.000 0.503 20 R N -0.264 120.178 120.500 -0.097 0.000 2.393 20 R HA 0.491 4.847 4.340 0.026 0.000 0.315 20 R C 0.316 176.748 176.300 0.220 0.000 0.952 20 R CA -0.710 55.375 56.100 -0.026 0.000 0.842 20 R CB 0.676 30.968 30.300 -0.013 0.000 1.163 20 R HN 0.309 nan 8.270 nan 0.000 0.450 21 F N 1.216 121.238 119.950 0.119 0.000 2.134 21 F HA -0.227 4.316 4.527 0.026 0.000 0.299 21 F C 2.568 178.423 175.800 0.091 0.000 1.097 21 F CA 1.777 59.800 58.000 0.037 0.000 1.264 21 F CB -0.772 38.158 39.000 -0.117 0.000 1.001 21 F HN 0.649 nan 8.300 nan 0.000 0.479 22 S N -0.233 115.614 115.700 0.245 0.000 2.370 22 S HA -0.289 4.197 4.470 0.026 0.000 0.226 22 S C 1.954 176.640 174.600 0.142 0.000 1.033 22 S CA 1.478 59.771 58.200 0.155 0.000 1.011 22 S CB -0.982 62.276 63.200 0.097 0.000 0.852 22 S HN 0.563 nan 8.310 nan 0.000 0.457 23 E N 0.454 120.741 120.200 0.144 0.000 2.267 23 E HA -0.167 4.199 4.350 0.026 0.000 0.197 23 E C 1.636 178.324 176.600 0.147 0.000 0.998 23 E CA 1.123 57.598 56.400 0.126 0.000 0.830 23 E CB -0.002 29.766 29.700 0.113 0.000 0.751 23 E HN 0.584 nan 8.360 nan 0.000 0.491 24 Q N -0.581 119.346 119.800 0.210 0.000 2.384 24 Q HA 0.132 4.488 4.340 0.026 0.000 0.207 24 Q C 0.407 176.485 176.000 0.130 0.000 0.904 24 Q CA 0.173 56.092 55.803 0.193 0.000 0.933 24 Q CB 0.473 29.401 28.738 0.318 0.000 1.077 24 Q HN 0.261 nan 8.270 nan 0.000 0.522 25 L N 2.202 123.510 121.223 0.140 0.000 2.356 25 L HA 0.236 4.592 4.340 0.026 0.000 0.282 25 L C 0.036 176.958 176.870 0.086 0.000 1.132 25 L CA -0.447 54.455 54.840 0.104 0.000 0.923 25 L CB 0.020 42.145 42.059 0.109 0.000 1.278 25 L HN 0.058 nan 8.230 nan 0.000 0.436 26 L N 4.551 125.821 121.223 0.077 0.000 2.313 26 L HA 0.416 4.772 4.340 0.026 0.000 0.282 26 L C -1.341 175.613 176.870 0.140 0.000 1.092 26 L CA -1.383 53.523 54.840 0.110 0.000 0.831 26 L CB -0.486 41.643 42.059 0.117 0.000 1.159 26 L HN 0.373 nan 8.230 nan 0.000 0.442 27 P HA -0.051 nan 4.420 nan 0.000 0.244 27 P C 0.796 178.130 177.300 0.057 0.000 1.211 27 P CA 1.038 64.183 63.100 0.075 0.000 0.760 27 P CB 0.409 32.144 31.700 0.058 0.000 0.961 28 E N -0.619 119.625 120.200 0.073 0.000 2.132 28 E HA -0.092 4.274 4.350 0.026 0.000 0.193 28 E C 1.624 178.157 176.600 -0.112 0.000 0.951 28 E CA 0.205 56.575 56.400 -0.050 0.000 0.843 28 E CB -0.106 29.526 29.700 -0.115 0.000 0.807 28 E HN 0.302 nan 8.360 nan 0.000 0.467 29 H N -0.172 118.902 119.070 0.007 0.000 2.546 29 H HA -0.052 4.520 4.556 0.026 0.000 0.277 29 H C 2.185 177.513 175.328 0.001 0.000 1.004 29 H CA 0.920 56.969 56.048 0.002 0.000 1.231 29 H CB -0.008 29.754 29.762 0.000 0.000 1.382 29 H HN 0.228 nan 8.280 nan 0.000 0.580 30 L N 0.752 122.034 121.223 0.099 0.000 2.351 30 L HA -0.230 4.126 4.340 0.026 0.000 0.220 30 L C 2.523 179.413 176.870 0.032 0.000 1.127 30 L CA 2.601 57.475 54.840 0.057 0.000 0.786 30 L CB -2.871 39.219 42.059 0.052 0.000 0.914 30 L HN 0.731 nan 8.230 nan 0.000 0.443 31 H N -0.564 118.516 119.070 0.016 0.000 2.319 31 H HA 0.095 4.667 4.556 0.026 0.000 0.299 31 H C 1.783 177.117 175.328 0.010 0.000 1.092 31 H CA 1.633 57.683 56.048 0.003 0.000 1.302 31 H CB 0.016 29.768 29.762 -0.017 0.000 1.373 31 H HN 0.675 nan 8.280 nan 0.000 0.497 32 K N 0.625 121.037 120.400 0.020 0.000 2.664 32 K HA 0.470 4.806 4.320 0.026 0.000 0.234 32 K C -0.490 176.130 176.600 0.034 0.000 0.980 32 K CA -0.132 56.168 56.287 0.021 0.000 0.996 32 K CB 1.377 33.885 32.500 0.013 0.000 1.190 32 K HN 0.450 nan 8.250 nan 0.000 0.479 33 V N 0.109 120.034 119.914 0.018 0.000 3.237 33 V HA 0.365 4.501 4.120 0.026 0.000 0.305 33 V C 0.121 176.198 176.094 -0.028 0.000 1.096 33 V CA -0.195 62.107 62.300 0.003 0.000 1.130 33 V CB 1.491 33.306 31.823 -0.013 0.000 1.048 33 V HN 0.680 nan 8.190 nan 0.000 0.484 34 S N 2.910 118.569 115.700 -0.069 0.000 2.386 34 S HA 0.561 5.046 4.470 0.026 0.000 0.152 34 S C -0.969 173.519 174.600 -0.186 0.000 1.511 34 S CA -0.636 57.501 58.200 -0.105 0.000 1.246 34 S CB -0.568 62.587 63.200 -0.075 0.000 1.338 34 S HN 0.700 nan 8.310 nan 0.000 0.409 35 L N 2.440 123.506 121.223 -0.262 0.000 2.322 35 L HA 0.777 5.133 4.340 0.026 0.000 0.281 35 L C -0.051 176.417 176.870 -0.669 0.000 1.014 35 L CA -0.611 53.925 54.840 -0.507 0.000 0.815 35 L CB 2.044 43.798 42.059 -0.509 0.000 1.247 35 L HN 0.462 nan 8.230 nan 0.000 0.421 36 S N 2.816 118.011 115.700 -0.841 0.000 2.720 36 S HA 0.651 5.136 4.470 0.026 0.000 0.278 36 S C -1.256 172.909 174.600 -0.725 0.000 1.172 36 S CA -0.480 57.314 58.200 -0.676 0.000 1.019 36 S CB 0.502 63.511 63.200 -0.318 0.000 1.049 36 S HN 0.312 nan 8.310 nan 0.000 0.483 37 F N 4.058 123.870 119.950 -0.229 0.000 2.388 37 F HA 0.491 5.034 4.527 0.027 0.000 0.358 37 F C 0.063 175.835 175.800 -0.045 0.000 1.122 37 F CA -1.034 56.761 58.000 -0.342 0.000 1.056 37 F CB 1.185 39.783 39.000 -0.669 0.000 1.155 37 F HN 0.437 nan 8.300 nan 0.000 0.461 38 L N 6.235 127.614 121.223 0.260 0.000 2.433 38 L HA 0.406 4.761 4.340 0.026 0.000 0.275 38 L C -0.075 177.010 176.870 0.359 0.000 1.128 38 L CA -0.129 54.862 54.840 0.251 0.000 0.875 38 L CB -0.001 42.177 42.059 0.198 0.000 1.171 38 L HN 0.478 nan 8.230 nan 0.000 0.463 39 V N 1.746 121.808 119.914 0.247 0.000 2.973 39 V HA 0.554 4.690 4.120 0.026 0.000 0.314 39 V C 0.240 176.412 176.094 0.130 0.000 1.066 39 V CA -0.434 62.002 62.300 0.228 0.000 1.021 39 V CB 1.656 33.589 31.823 0.183 0.000 1.076 39 V HN 0.693 nan 8.190 nan 0.000 0.462 40 D N 0.015 120.471 120.400 0.094 0.000 2.392 40 D HA 0.273 4.929 4.640 0.026 0.000 0.206 40 D C -0.287 176.031 176.300 0.031 0.000 1.046 40 D CA 0.905 54.932 54.000 0.045 0.000 0.865 40 D CB 0.459 41.269 40.800 0.018 0.000 0.969 40 D HN 0.855 nan 8.370 nan 0.000 0.509 41 D N -0.735 119.688 120.400 0.037 0.000 2.706 41 D HA 0.386 5.042 4.640 0.026 0.000 0.225 41 D C -2.075 174.237 176.300 0.020 0.000 1.241 41 D CA -0.667 53.346 54.000 0.021 0.000 0.784 41 D CB 1.610 42.425 40.800 0.024 0.000 1.521 41 D HN -0.162 nan 8.370 nan 0.000 0.461 42 L N 3.475 124.692 121.223 -0.009 0.000 2.516 42 L HA 0.821 5.176 4.340 0.026 0.000 0.267 42 L C -2.114 174.702 176.870 -0.089 0.000 0.957 42 L CA -0.656 54.162 54.840 -0.038 0.000 0.860 42 L CB 1.643 43.671 42.059 -0.053 0.000 1.265 42 L HN 0.297 nan 8.230 nan 0.000 0.403 43 V N 6.030 125.882 119.914 -0.103 0.000 2.932 43 V HA 0.653 4.788 4.120 0.026 0.000 0.307 43 V C -0.991 174.923 176.094 -0.301 0.000 1.147 43 V CA -0.535 61.650 62.300 -0.192 0.000 0.951 43 V CB 2.449 34.221 31.823 -0.084 0.000 1.031 43 V HN 0.856 nan 8.190 nan 0.000 0.426 44 M N 5.567 124.875 119.600 -0.488 0.000 2.336 44 M HA 0.648 5.143 4.480 0.026 0.000 0.342 44 M C -1.205 174.726 176.300 -0.614 0.000 1.128 44 M CA -0.301 54.755 55.300 -0.406 0.000 1.016 44 M CB 1.689 34.080 32.600 -0.348 0.000 1.665 44 M HN 0.770 nan 8.290 nan 0.000 0.445 45 H N 0.221 119.262 119.070 -0.047 0.000 2.985 45 H HA 0.507 5.080 4.556 0.027 0.000 0.360 45 H C -0.851 174.372 175.328 -0.176 0.000 1.221 45 H CA -1.140 54.828 56.048 -0.134 0.000 1.121 45 H CB 1.349 31.068 29.762 -0.071 0.000 1.854 45 H HN 0.428 nan 8.280 nan 0.000 0.551 46 R N 1.077 121.426 120.500 -0.251 0.000 2.537 46 R HA 0.449 4.805 4.340 0.026 0.000 0.280 46 R C 0.314 176.564 176.300 -0.083 0.000 1.058 46 R CA 0.188 56.012 56.100 -0.461 0.000 1.057 46 R CB 0.327 30.056 30.300 -0.952 0.000 0.973 46 R HN 0.895 nan 8.270 nan 0.000 0.438 47 G N -1.085 107.772 108.800 0.096 0.000 2.753 47 G HA2 0.566 4.541 3.960 0.026 0.000 0.303 47 G HA3 0.566 4.541 3.960 0.026 0.000 0.303 47 G C -0.669 174.439 174.900 0.347 0.000 1.242 47 G CA -0.111 45.132 45.100 0.238 0.000 0.810 47 G HN 0.768 nan 8.290 nan 0.000 0.515 48 G N -2.158 106.790 108.800 0.246 0.000 2.907 48 G HA2 0.258 4.233 3.960 0.026 0.000 0.686 48 G HA3 0.258 4.233 3.960 0.026 0.000 0.686 48 G C 0.860 175.836 174.900 0.126 0.000 1.115 48 G CA 0.256 45.485 45.100 0.216 0.000 0.760 48 G HN 2.044 nan 8.290 nan 0.000 0.620 49 V N 0.257 120.189 119.914 0.031 0.000 2.332 49 V HA 0.108 4.244 4.120 0.026 0.000 0.248 49 V C 2.929 179.066 176.094 0.072 0.000 1.055 49 V CA 2.825 65.139 62.300 0.023 0.000 1.038 49 V CB -1.201 30.605 31.823 -0.029 0.000 0.651 49 V HN 2.445 nan 8.190 nan 0.000 0.450 50 A N 1.229 124.094 122.820 0.075 0.000 1.898 50 A HA 0.106 4.442 4.320 0.026 0.000 0.216 50 A C 2.453 180.113 177.584 0.127 0.000 1.181 50 A CA 1.903 53.989 52.037 0.082 0.000 0.620 50 A CB -1.607 17.427 19.000 0.057 0.000 0.819 50 A HN 0.757 nan 8.150 nan 0.000 0.442 51 G N 0.412 109.312 108.800 0.167 0.000 2.491 51 G HA2 -0.345 3.630 3.960 0.026 0.000 0.218 51 G HA3 -0.345 3.630 3.960 0.026 0.000 0.218 51 G C 1.417 176.521 174.900 0.340 0.000 1.180 51 G CA 1.295 46.552 45.100 0.260 0.000 0.774 51 G HN 0.537 nan 8.290 nan 0.000 0.562 52 N N 0.402 119.279 118.700 0.296 0.000 2.058 52 N HA -0.059 4.697 4.740 0.026 0.000 0.191 52 N C 2.356 178.058 175.510 0.320 0.000 1.037 52 N CA 1.257 54.495 53.050 0.312 0.000 0.848 52 N CB -0.454 38.164 38.487 0.218 0.000 1.021 52 N HN 0.330 nan 8.380 nan 0.000 0.422 53 M N 0.472 120.192 119.600 0.199 0.000 2.086 53 M HA -0.066 4.430 4.480 0.026 0.000 0.261 53 M C 2.235 178.624 176.300 0.148 0.000 1.067 53 M CA 1.476 56.858 55.300 0.136 0.000 1.116 53 M CB -0.296 32.336 32.600 0.052 0.000 1.348 53 M HN 0.163 nan 8.290 nan 0.000 0.407 54 A N 0.135 123.049 122.820 0.156 0.000 1.902 54 A HA -0.212 4.124 4.320 0.026 0.000 0.217 54 A C 1.997 179.671 177.584 0.151 0.000 1.181 54 A CA 1.470 53.582 52.037 0.126 0.000 0.623 54 A CB -1.082 17.989 19.000 0.118 0.000 0.818 54 A HN 0.509 nan 8.150 nan 0.000 0.443 55 F N 1.056 121.072 119.950 0.109 0.000 2.065 55 F HA -0.200 4.343 4.527 0.026 0.000 0.298 55 F C 2.547 178.389 175.800 0.070 0.000 1.112 55 F CA 1.688 59.739 58.000 0.085 0.000 1.212 55 F CB -0.498 38.620 39.000 0.197 0.000 0.975 55 F HN 0.249 nan 8.300 nan 0.000 0.476 56 A N 0.458 123.461 122.820 0.306 0.000 1.933 56 A HA -0.127 4.209 4.320 0.026 0.000 0.218 56 A C 2.283 179.891 177.584 0.040 0.000 1.175 56 A CA 1.833 54.076 52.037 0.343 0.000 0.628 56 A CB -1.216 18.084 19.000 0.500 0.000 0.814 56 A HN 0.526 nan 8.150 nan 0.000 0.444 57 I N -0.285 120.279 120.570 -0.010 0.000 2.226 57 I HA -0.209 3.977 4.170 0.026 0.000 0.245 57 I C 2.687 178.710 176.117 -0.157 0.000 1.100 57 I CA 1.119 62.367 61.300 -0.087 0.000 1.374 57 I CB -0.650 37.316 38.000 -0.057 0.000 1.057 57 I HN 0.395 nan 8.210 nan 0.000 0.413 58 G N 0.644 109.332 108.800 -0.187 0.000 2.433 58 G HA2 -0.186 3.789 3.960 0.026 0.000 0.216 58 G HA3 -0.186 3.789 3.960 0.026 0.000 0.216 58 G C 1.724 176.411 174.900 -0.356 0.000 1.186 58 G CA 0.888 45.836 45.100 -0.254 0.000 0.779 58 G HN 0.221 nan 8.290 nan 0.000 0.543 59 V N 1.234 120.839 119.914 -0.516 0.000 2.282 59 V HA -0.189 3.947 4.120 0.026 0.000 0.249 59 V C 2.810 178.627 176.094 -0.462 0.000 1.057 59 V CA 1.658 63.628 62.300 -0.549 0.000 1.032 59 V CB -0.482 30.902 31.823 -0.731 0.000 0.645 59 V HN 0.352 nan 8.190 nan 0.000 0.447 60 L N 0.127 121.088 121.223 -0.437 0.000 2.622 60 L HA 0.133 4.489 4.340 0.026 0.000 0.233 60 L C 1.759 178.407 176.870 -0.369 0.000 1.156 60 L CA 0.938 55.447 54.840 -0.553 0.000 0.866 60 L CB -0.666 41.120 42.059 -0.454 0.000 0.980 60 L HN 0.630 nan 8.230 nan 0.000 0.448 61 G N -0.549 108.086 108.800 -0.275 0.000 2.157 61 G HA2 -0.205 3.771 3.960 0.026 0.000 0.239 61 G HA3 -0.205 3.771 3.960 0.026 0.000 0.239 61 G C 0.535 175.350 174.900 -0.141 0.000 0.982 61 G CA -0.245 44.745 45.100 -0.184 0.000 0.650 61 G HN 0.516 nan 8.290 nan 0.000 0.527 62 G N -0.321 108.390 108.800 -0.148 0.000 2.527 62 G HA2 0.492 4.467 3.960 0.026 0.000 0.248 62 G HA3 0.492 4.467 3.960 0.026 0.000 0.248 62 G C -0.059 174.791 174.900 -0.083 0.000 1.231 62 G CA -0.316 44.719 45.100 -0.109 0.000 0.838 62 G HN 0.214 nan 8.290 nan 0.000 0.570 63 E N -0.356 119.810 120.200 -0.057 0.000 2.229 63 E HA 0.354 4.720 4.350 0.026 0.000 0.283 63 E C -0.632 175.953 176.600 -0.025 0.000 1.030 63 E CA -0.253 56.126 56.400 -0.035 0.000 0.836 63 E CB 1.903 31.593 29.700 -0.018 0.000 1.068 63 E HN 0.200 nan 8.360 nan 0.000 0.401 64 V N 1.446 121.351 119.914 -0.016 0.000 2.891 64 V HA 0.659 4.795 4.120 0.026 0.000 0.304 64 V C -1.610 174.495 176.094 0.019 0.000 1.171 64 V CA -0.566 61.732 62.300 -0.004 0.000 0.943 64 V CB 1.993 33.808 31.823 -0.014 0.000 1.037 64 V HN 0.697 nan 8.190 nan 0.000 0.427 65 A N 5.969 128.807 122.820 0.030 0.000 2.331 65 A HA 0.839 5.175 4.320 0.026 0.000 0.320 65 A C -1.149 176.465 177.584 0.049 0.000 1.138 65 A CA -0.574 51.499 52.037 0.059 0.000 0.790 65 A CB 1.430 20.480 19.000 0.083 0.000 1.206 65 A HN 1.365 nan 8.150 nan 0.000 0.470 66 L N 3.644 124.903 121.223 0.061 0.000 2.276 66 L HA 0.660 5.016 4.340 0.026 0.000 0.286 66 L C -0.965 175.921 176.870 0.027 0.000 1.061 66 L CA 0.078 54.944 54.840 0.043 0.000 0.807 66 L CB 1.355 43.447 42.059 0.055 0.000 1.177 66 L HN 0.368 nan 8.230 nan 0.000 0.429 67 V N 5.840 125.753 119.914 -0.002 0.000 2.380 67 V HA 0.936 5.071 4.120 0.026 0.000 0.286 67 V C 0.350 176.430 176.094 -0.023 0.000 1.015 67 V CA 0.156 62.441 62.300 -0.025 0.000 0.834 67 V CB 0.549 32.318 31.823 -0.089 0.000 1.009 67 V HN 1.040 nan 8.190 nan 0.000 0.428 68 G N 3.054 111.829 108.800 -0.042 0.000 2.495 68 G HA2 0.762 4.737 3.960 0.026 0.000 0.294 68 G HA3 0.762 4.737 3.960 0.026 0.000 0.294 68 G C -1.540 173.302 174.900 -0.096 0.000 1.397 68 G CA -0.044 45.038 45.100 -0.031 0.000 0.790 68 G HN 0.972 nan 8.290 nan 0.000 0.486 69 A N -0.971 121.803 122.820 -0.076 0.000 2.342 69 A HA 1.017 5.353 4.320 0.026 0.000 0.323 69 A C 0.137 177.648 177.584 -0.122 0.000 1.125 69 A CA 0.283 52.262 52.037 -0.097 0.000 0.785 69 A CB 1.281 20.261 19.000 -0.033 0.000 1.221 69 A HN 2.308 nan 8.150 nan 0.000 0.463 70 A N 1.327 124.039 122.820 -0.181 0.000 2.532 70 A HA 0.902 5.238 4.320 0.026 0.000 0.290 70 A C 0.368 177.931 177.584 -0.034 0.000 1.143 70 A CA -0.138 51.817 52.037 -0.137 0.000 0.728 70 A CB 0.982 19.736 19.000 -0.409 0.000 1.317 70 A HN 1.813 nan 8.150 nan 0.000 0.414 71 G N -1.239 107.581 108.800 0.033 0.000 2.588 71 G HA2 0.522 4.498 3.960 0.026 0.000 0.281 71 G HA3 0.522 4.498 3.960 0.026 0.000 0.281 71 G C 1.089 176.018 174.900 0.049 0.000 1.236 71 G CA 0.275 45.383 45.100 0.013 0.000 0.969 71 G HN 1.606 nan 8.290 nan 0.000 0.504 72 A N -0.260 122.570 122.820 0.017 0.000 2.024 72 A HA -0.094 4.242 4.320 0.026 0.000 0.220 72 A C 1.900 179.519 177.584 0.059 0.000 1.164 72 A CA 2.200 54.262 52.037 0.042 0.000 0.643 72 A CB -0.701 18.309 19.000 0.018 0.000 0.806 72 A HN 0.758 nan 8.150 nan 0.000 0.451 73 D N -1.818 118.590 120.400 0.013 0.000 2.389 73 D HA -0.186 4.470 4.640 0.026 0.000 0.221 73 D C 1.267 177.645 176.300 0.130 0.000 0.974 73 D CA 0.661 54.676 54.000 0.026 0.000 0.923 73 D CB -0.575 40.183 40.800 -0.070 0.000 0.892 73 D HN 0.399 nan 8.370 nan 0.000 0.518 74 F N 1.383 121.356 119.950 0.037 0.000 2.333 74 F HA 0.031 4.574 4.527 0.026 0.000 0.300 74 F C 2.338 178.199 175.800 0.102 0.000 1.083 74 F CA 0.613 58.665 58.000 0.087 0.000 1.395 74 F CB -0.410 38.617 39.000 0.045 0.000 1.056 74 F HN 0.070 nan 8.300 nan 0.000 0.529 75 A N 0.179 122.994 122.820 -0.008 0.000 1.927 75 A HA -0.266 4.069 4.320 0.026 0.000 0.220 75 A C 2.057 179.561 177.584 -0.133 0.000 1.185 75 A CA 2.299 54.290 52.037 -0.076 0.000 0.639 75 A CB -0.956 18.045 19.000 0.001 0.000 0.820 75 A HN 0.420 nan 8.150 nan 0.000 0.451 76 D N -1.952 118.401 120.400 -0.079 0.000 2.117 76 D HA -0.125 4.531 4.640 0.026 0.000 0.198 76 D C 1.766 178.064 176.300 -0.003 0.000 0.982 76 D CA 1.277 55.258 54.000 -0.032 0.000 0.828 76 D CB -0.546 40.245 40.800 -0.015 0.000 0.967 76 D HN 0.715 nan 8.370 nan 0.000 0.464 77 Y N 1.479 121.624 120.300 -0.258 0.000 2.181 77 Y HA -0.248 4.317 4.550 0.026 0.000 0.288 77 Y C 2.695 178.384 175.900 -0.352 0.000 1.146 77 Y CA 1.080 59.034 58.100 -0.244 0.000 1.164 77 Y CB 0.189 38.514 38.460 -0.226 0.000 0.982 77 Y HN -0.147 nan 8.280 nan 0.000 0.515 78 R N 0.636 120.675 120.500 -0.768 0.000 2.113 78 R HA -0.231 4.125 4.340 0.026 0.000 0.244 78 R C 1.600 177.847 176.300 -0.088 0.000 1.142 78 R CA 2.350 58.135 56.100 -0.524 0.000 0.953 78 R CB -0.375 29.648 30.300 -0.462 0.000 0.860 78 R HN 0.384 nan 8.270 nan 0.000 0.438 79 D N -0.302 120.083 120.400 -0.026 0.000 2.144 79 D HA -0.235 4.421 4.640 0.026 0.000 0.199 79 D C 1.551 177.932 176.300 0.135 0.000 0.984 79 D CA 1.053 55.083 54.000 0.050 0.000 0.834 79 D CB -0.580 40.251 40.800 0.051 0.000 0.955 79 D HN 0.471 nan 8.370 nan 0.000 0.465 80 W N 1.697 123.019 121.300 0.038 0.000 2.358 80 W HA -0.161 4.515 4.660 0.026 0.000 0.303 80 W C 1.712 178.342 176.519 0.185 0.000 1.208 80 W CA 0.767 58.177 57.345 0.108 0.000 1.274 80 W CB -0.391 29.137 29.460 0.113 0.000 1.138 80 W HN -0.018 nan 8.180 nan 0.000 0.515 81 L N 1.007 122.359 121.223 0.215 0.000 2.027 81 L HA -0.206 4.150 4.340 0.026 0.000 0.206 81 L C 2.684 179.544 176.870 -0.016 0.000 1.074 81 L CA 1.565 56.477 54.840 0.120 0.000 0.745 81 L CB -0.915 41.261 42.059 0.196 0.000 0.898 81 L HN -0.178 nan 8.230 nan 0.000 0.433 82 K N 0.171 120.567 120.400 -0.006 0.000 2.103 82 K HA -0.154 4.181 4.320 0.026 0.000 0.207 82 K C 2.179 178.732 176.600 -0.078 0.000 1.048 82 K CA 1.291 57.559 56.287 -0.032 0.000 0.930 82 K CB -0.286 32.206 32.500 -0.013 0.000 0.716 82 K HN 0.297 nan 8.250 nan 0.000 0.444 83 A N 1.229 123.986 122.820 -0.104 0.000 2.076 83 A HA -0.129 4.207 4.320 0.026 0.000 0.220 83 A C 1.552 179.004 177.584 -0.220 0.000 1.160 83 A CA 1.260 53.209 52.037 -0.147 0.000 0.653 83 A CB -0.074 18.830 19.000 -0.160 0.000 0.801 83 A HN 0.103 nan 8.150 nan 0.000 0.455 84 R N -1.303 119.027 120.500 -0.283 0.000 2.466 84 R HA 0.247 4.603 4.340 0.026 0.000 0.279 84 R C 1.017 177.162 176.300 -0.258 0.000 0.976 84 R CA 0.467 56.350 56.100 -0.361 0.000 1.081 84 R CB -0.606 29.296 30.300 -0.663 0.000 1.215 84 R HN 0.793 nan 8.270 nan 0.000 0.546 85 G N 0.544 109.246 108.800 -0.163 0.000 2.136 85 G HA2 -0.259 3.717 3.960 0.026 0.000 0.242 85 G HA3 -0.259 3.717 3.960 0.026 0.000 0.242 85 G C 0.109 174.962 174.900 -0.078 0.000 0.989 85 G CA 0.148 45.181 45.100 -0.112 0.000 0.682 85 G HN 0.152 nan 8.290 nan 0.000 0.522 86 V N 1.341 121.218 119.914 -0.063 0.000 2.488 86 V HA 0.313 4.449 4.120 0.026 0.000 0.277 86 V C 0.831 176.932 176.094 0.013 0.000 1.046 86 V CA -0.705 61.588 62.300 -0.011 0.000 0.986 86 V CB 1.472 33.315 31.823 0.032 0.000 0.989 86 V HN 0.444 nan 8.190 nan 0.000 0.475 87 N N 3.893 122.607 118.700 0.024 0.000 2.405 87 N HA 0.071 4.826 4.740 0.026 0.000 0.260 87 N C 0.244 175.786 175.510 0.054 0.000 1.152 87 N CA -0.073 52.999 53.050 0.036 0.000 0.948 87 N CB 0.859 39.380 38.487 0.056 0.000 1.111 87 N HN 0.727 nan 8.380 nan 0.000 0.485 88 C N 2.226 121.554 119.300 0.046 0.000 2.884 88 C HA 0.216 4.692 4.460 0.026 0.000 0.287 88 C C 1.387 176.382 174.990 0.009 0.000 1.310 88 C CA -0.585 58.485 59.018 0.086 0.000 1.725 88 C CB -0.600 27.253 27.740 0.188 0.000 2.060 88 C HN 0.664 nan 8.230 nan 0.000 0.618 89 D N 0.944 121.271 120.400 -0.121 0.000 2.178 89 D HA -0.104 4.552 4.640 0.026 0.000 0.201 89 D C 1.459 177.489 176.300 -0.449 0.000 0.980 89 D CA 1.325 55.130 54.000 -0.326 0.000 0.842 89 D CB -0.210 40.281 40.800 -0.515 0.000 0.948 89 D HN 0.597 nan 8.370 nan 0.000 0.472 90 H N -0.460 118.611 119.070 0.002 0.000 2.505 90 H HA 0.214 4.786 4.556 0.026 0.000 0.289 90 H C 0.047 175.343 175.328 -0.053 0.000 1.052 90 H CA -0.180 55.853 56.048 -0.025 0.000 1.156 90 H CB 0.300 30.041 29.762 -0.036 0.000 1.507 90 H HN -0.081 nan 8.280 nan 0.000 0.548 91 V N 2.868 122.764 119.914 -0.029 0.000 2.470 91 V HA -0.062 4.074 4.120 0.026 0.000 0.276 91 V C 0.429 176.454 176.094 -0.115 0.000 1.040 91 V CA -0.381 61.834 62.300 -0.140 0.000 1.008 91 V CB 0.986 32.611 31.823 -0.329 0.000 0.990 91 V HN 0.137 nan 8.190 nan 0.000 0.477 92 L N 7.784 128.944 121.223 -0.105 0.000 2.313 92 L HA 0.388 4.743 4.340 0.026 0.000 0.282 92 L C -0.193 176.620 176.870 -0.095 0.000 1.092 92 L CA 0.435 55.236 54.840 -0.066 0.000 0.831 92 L CB 0.410 42.449 42.059 -0.033 0.000 1.159 92 L HN 0.388 nan 8.230 nan 0.000 0.442 93 I N 4.497 125.037 120.570 -0.049 0.000 2.312 93 I HA 0.197 4.383 4.170 0.026 0.000 0.290 93 I C 0.579 176.693 176.117 -0.005 0.000 1.008 93 I CA -0.210 61.074 61.300 -0.026 0.000 1.226 93 I CB 0.960 38.976 38.000 0.027 0.000 1.371 93 I HN 0.655 nan 8.210 nan 0.000 0.468 94 S N 4.649 120.346 115.700 -0.005 0.000 2.549 94 S HA 0.075 4.561 4.470 0.026 0.000 0.283 94 S C 1.250 175.860 174.600 0.016 0.000 1.320 94 S CA -0.089 58.115 58.200 0.007 0.000 1.058 94 S CB 0.601 63.809 63.200 0.012 0.000 0.882 94 S HN 0.597 nan 8.310 nan 0.000 0.498 95 E N 1.788 121.998 120.200 0.017 0.000 2.208 95 E HA -0.066 4.299 4.350 0.026 0.000 0.193 95 E C 1.529 178.144 176.600 0.025 0.000 0.988 95 E CA 1.441 57.853 56.400 0.020 0.000 0.828 95 E CB 0.124 29.835 29.700 0.018 0.000 0.763 95 E HN 0.917 nan 8.360 nan 0.000 0.478 96 T N -3.105 111.467 114.554 0.029 0.000 2.980 96 T HA 0.401 4.767 4.350 0.026 0.000 0.252 96 T C 0.539 175.273 174.700 0.057 0.000 0.962 96 T CA -0.031 62.093 62.100 0.039 0.000 0.932 96 T CB 0.514 69.404 68.868 0.036 0.000 1.188 96 T HN 0.072 nan 8.240 nan 0.000 0.500 97 A N 1.050 123.903 122.820 0.056 0.000 2.282 97 A HA 0.706 5.042 4.320 0.026 0.000 0.319 97 A C -0.706 176.944 177.584 0.109 0.000 1.121 97 A CA -0.615 51.475 52.037 0.089 0.000 0.836 97 A CB 0.373 19.410 19.000 0.062 0.000 1.146 97 A HN 0.594 nan 8.150 nan 0.000 0.494 98 H N 0.075 119.189 119.070 0.073 0.000 2.511 98 H HA 0.386 4.958 4.556 0.026 0.000 0.346 98 H C 0.394 175.769 175.328 0.079 0.000 1.128 98 H CA 0.435 56.534 56.048 0.084 0.000 1.342 98 H CB 0.814 30.639 29.762 0.104 0.000 1.470 98 H HN 0.644 nan 8.280 nan 0.000 0.546 99 T N 3.205 117.836 114.554 0.129 0.000 2.933 99 T HA 0.139 4.504 4.350 0.026 0.000 0.306 99 T C 0.227 175.069 174.700 0.235 0.000 1.045 99 T CA 0.283 62.496 62.100 0.189 0.000 1.143 99 T CB 0.078 69.067 68.868 0.201 0.000 1.003 99 T HN 0.759 nan 8.240 nan 0.000 0.540 100 A N 3.759 126.649 122.820 0.117 0.000 2.555 100 A HA 0.264 4.600 4.320 0.026 0.000 0.233 100 A C 0.668 178.161 177.584 -0.152 0.000 1.060 100 A CA 0.065 52.063 52.037 -0.065 0.000 0.759 100 A CB 0.136 19.076 19.000 -0.100 0.000 0.995 100 A HN 0.825 nan 8.150 nan 0.000 0.506 101 R N 1.570 121.887 120.500 -0.305 0.000 2.439 101 R HA 0.472 4.828 4.340 0.026 0.000 0.310 101 R C -1.867 174.209 176.300 -0.374 0.000 0.955 101 R CA -0.469 55.464 56.100 -0.278 0.000 0.853 101 R CB 0.816 30.979 30.300 -0.229 0.000 1.171 101 R HN 0.638 nan 8.270 nan 0.000 0.449 102 F N 3.141 122.878 119.950 -0.355 0.000 2.415 102 F HA 0.417 4.959 4.527 0.027 0.000 0.348 102 F C -0.918 174.870 175.800 -0.020 0.000 1.119 102 F CA -0.244 57.703 58.000 -0.090 0.000 1.069 102 F CB 1.914 41.021 39.000 0.179 0.000 1.124 102 F HN 0.329 nan 8.300 nan 0.000 0.472 103 T N 6.275 120.601 114.554 -0.381 0.000 2.833 103 T HA 0.363 4.729 4.350 0.026 0.000 0.297 103 T C -1.247 173.147 174.700 -0.511 0.000 1.015 103 T CA -0.427 61.466 62.100 -0.344 0.000 0.963 103 T CB 0.488 69.260 68.868 -0.159 0.000 0.955 103 T HN 0.731 nan 8.240 nan 0.000 0.449 104 C N 3.808 122.792 119.300 -0.526 0.000 2.498 104 C HA 0.788 5.263 4.460 0.026 0.000 0.316 104 C C -0.066 174.864 174.990 -0.099 0.000 1.209 104 C CA -0.168 58.596 59.018 -0.424 0.000 1.518 104 C CB 0.475 27.849 27.740 -0.610 0.000 2.147 104 C HN 0.899 nan 8.230 nan 0.000 0.483 105 T N 4.595 119.152 114.554 0.005 0.000 2.792 105 T HA 0.504 4.870 4.350 0.026 0.000 0.280 105 T C -0.313 174.543 174.700 0.261 0.000 0.990 105 T CA -0.085 62.097 62.100 0.137 0.000 0.960 105 T CB 1.447 70.415 68.868 0.167 0.000 0.939 105 T HN 0.747 nan 8.240 nan 0.000 0.439 106 T N 3.729 118.388 114.554 0.175 0.000 2.823 106 T HA 0.503 4.869 4.350 0.026 0.000 0.279 106 T C -0.062 174.556 174.700 -0.137 0.000 0.998 106 T CA -0.912 61.234 62.100 0.076 0.000 0.994 106 T CB 1.228 70.126 68.868 0.051 0.000 0.960 106 T HN 0.753 nan 8.240 nan 0.000 0.448 107 D N 1.215 121.331 120.400 -0.474 0.000 2.564 107 D HA 0.186 4.842 4.640 0.026 0.000 0.273 107 D C 1.390 177.479 176.300 -0.352 0.000 1.192 107 D CA -0.880 52.730 54.000 -0.651 0.000 1.080 107 D CB 0.236 40.184 40.800 -1.421 0.000 1.160 107 D HN 0.203 nan 8.370 nan 0.000 0.607 108 V N -0.256 119.460 119.914 -0.331 0.000 2.913 108 V HA -0.110 4.026 4.120 0.026 0.000 0.260 108 V C 0.365 176.367 176.094 -0.153 0.000 1.098 108 V CA 1.673 63.845 62.300 -0.213 0.000 1.121 108 V CB -0.562 31.136 31.823 -0.208 0.000 0.714 108 V HN 0.411 nan 8.190 nan 0.000 0.487 109 D N -0.098 120.203 120.400 -0.165 0.000 2.388 109 D HA 0.189 4.845 4.640 0.026 0.000 0.221 109 D C 1.142 177.398 176.300 -0.074 0.000 1.133 109 D CA 0.014 53.955 54.000 -0.099 0.000 0.831 109 D CB 0.580 41.334 40.800 -0.077 0.000 0.962 109 D HN 0.257 nan 8.370 nan 0.000 0.502 110 M N -1.056 118.492 119.600 -0.087 0.000 2.856 110 M HA -0.203 4.293 4.480 0.026 0.000 0.189 110 M C 0.359 176.658 176.300 -0.002 0.000 0.612 110 M CA 0.282 55.559 55.300 -0.038 0.000 0.673 110 M CB -2.674 29.920 32.600 -0.011 0.000 2.440 110 M HN 0.106 nan 8.290 nan 0.000 0.437 111 A N 1.180 123.989 122.820 -0.018 0.000 2.425 111 A HA 0.484 4.820 4.320 0.026 0.000 0.242 111 A C 0.597 178.319 177.584 0.230 0.000 1.077 111 A CA 0.236 52.333 52.037 0.100 0.000 0.781 111 A CB 0.525 19.636 19.000 0.185 0.000 1.020 111 A HN 0.519 nan 8.150 nan 0.000 0.494 112 Q N 0.066 120.021 119.800 0.258 0.000 2.331 112 Q HA 0.613 4.968 4.340 0.026 0.000 0.272 112 Q C -1.614 174.460 176.000 0.124 0.000 1.062 112 Q CA -0.253 55.706 55.803 0.259 0.000 0.806 112 Q CB 2.417 31.272 28.738 0.195 0.000 1.312 112 Q HN 0.687 nan 8.270 nan 0.000 0.431 113 I N 1.452 122.034 120.570 0.021 0.000 2.499 113 I HA 0.805 4.990 4.170 0.026 0.000 0.288 113 I C -0.838 175.252 176.117 -0.045 0.000 1.048 113 I CA -0.662 60.566 61.300 -0.121 0.000 1.062 113 I CB 1.977 39.717 38.000 -0.435 0.000 1.238 113 I HN 0.644 nan 8.210 nan 0.000 0.426 114 A N 3.929 126.760 122.820 0.019 0.000 2.572 114 A HA 0.860 5.196 4.320 0.026 0.000 0.295 114 A C -0.768 176.876 177.584 0.100 0.000 1.072 114 A CA -0.576 51.465 52.037 0.007 0.000 0.691 114 A CB 1.988 21.005 19.000 0.028 0.000 1.291 114 A HN 0.663 nan 8.150 nan 0.000 0.404 115 S N -0.111 115.631 115.700 0.071 0.000 2.578 115 S HA 0.846 5.332 4.470 0.026 0.000 0.301 115 S C -0.969 173.824 174.600 0.321 0.000 1.091 115 S CA -0.501 57.796 58.200 0.162 0.000 1.032 115 S CB 1.391 64.635 63.200 0.073 0.000 1.064 115 S HN 1.202 nan 8.310 nan 0.000 0.508 116 F N 2.307 122.384 119.950 0.211 0.000 2.539 116 F HA 0.466 5.010 4.527 0.027 0.000 0.328 116 F C -1.476 174.444 175.800 0.201 0.000 1.148 116 F CA -0.928 57.225 58.000 0.255 0.000 0.940 116 F CB 1.391 40.535 39.000 0.240 0.000 1.194 116 F HN 0.803 nan 8.300 nan 0.000 0.438 117 Y N 9.648 129.830 120.300 -0.198 0.000 2.404 117 Y HA 0.394 4.960 4.550 0.026 0.000 0.344 117 Y C -1.799 174.019 175.900 -0.137 0.000 0.970 117 Y CA -2.674 55.359 58.100 -0.111 0.000 1.180 117 Y CB 1.053 39.426 38.460 -0.144 0.000 1.138 117 Y HN 0.430 nan 8.280 nan 0.000 0.510 118 P HA -0.063 nan 4.420 nan 0.000 0.215 118 P C 1.126 178.276 177.300 -0.249 0.000 1.157 118 P CA 1.992 65.007 63.100 -0.142 0.000 0.863 118 P CB 0.090 31.737 31.700 -0.089 0.000 0.787 119 G N 0.793 109.262 108.800 -0.552 0.000 2.672 119 G HA2 -0.403 3.572 3.960 0.026 0.000 0.324 119 G HA3 -0.403 3.572 3.960 0.026 0.000 0.324 119 G C 1.431 176.294 174.900 -0.061 0.000 1.286 119 G CA 1.509 46.487 45.100 -0.204 0.000 1.004 119 G HN 0.486 nan 8.290 nan 0.000 0.548 120 A N -0.761 122.072 122.820 0.021 0.000 2.076 120 A HA 0.042 4.378 4.320 0.026 0.000 0.220 120 A C 2.477 180.068 177.584 0.011 0.000 1.160 120 A CA 2.768 54.817 52.037 0.019 0.000 0.653 120 A CB -0.407 18.610 19.000 0.028 0.000 0.801 120 A HN 1.217 nan 8.150 nan 0.000 0.455 121 M N -0.135 119.485 119.600 0.033 0.000 2.195 121 M HA -0.179 4.317 4.480 0.026 0.000 0.260 121 M C 1.894 178.204 176.300 0.017 0.000 1.066 121 M CA 2.035 57.368 55.300 0.056 0.000 1.089 121 M CB -0.199 32.495 32.600 0.156 0.000 1.377 121 M HN 0.372 nan 8.290 nan 0.000 0.411 122 S N 0.635 116.331 115.700 -0.006 0.000 2.419 122 S HA -0.151 4.335 4.470 0.026 0.000 0.233 122 S C 1.336 175.925 174.600 -0.019 0.000 1.016 122 S CA 1.370 59.558 58.200 -0.020 0.000 0.974 122 S CB -0.413 62.765 63.200 -0.037 0.000 0.786 122 S HN 0.624 nan 8.310 nan 0.000 0.492 123 E N 1.089 121.282 120.200 -0.012 0.000 2.511 123 E HA 0.116 4.482 4.350 0.026 0.000 0.196 123 E C 2.005 178.600 176.600 -0.008 0.000 1.066 123 E CA 0.379 56.773 56.400 -0.010 0.000 0.871 123 E CB -0.128 29.569 29.700 -0.006 0.000 0.863 123 E HN 0.516 nan 8.360 nan 0.000 0.520 124 A N 2.203 125.018 122.820 -0.009 0.000 2.019 124 A HA -0.232 4.104 4.320 0.026 0.000 0.219 124 A C 2.120 179.688 177.584 -0.027 0.000 1.164 124 A CA 1.304 53.345 52.037 0.007 0.000 0.644 124 A CB -0.583 18.425 19.000 0.013 0.000 0.805 124 A HN 0.280 nan 8.150 nan 0.000 0.449 125 R N -0.062 120.398 120.500 -0.067 0.000 2.249 125 R HA -0.100 4.256 4.340 0.026 0.000 0.230 125 R C 0.890 177.170 176.300 -0.033 0.000 1.121 125 R CA 1.807 57.856 56.100 -0.085 0.000 0.997 125 R CB -0.773 29.488 30.300 -0.065 0.000 0.867 125 R HN 0.634 nan 8.270 nan 0.000 0.465 126 N N 0.380 119.077 118.700 -0.006 0.000 2.353 126 N HA 0.173 4.929 4.740 0.026 0.000 0.185 126 N C -0.179 175.346 175.510 0.025 0.000 1.098 126 N CA -0.151 52.902 53.050 0.005 0.000 0.872 126 N CB 0.294 38.782 38.487 0.002 0.000 0.970 126 N HN 0.138 nan 8.380 nan 0.000 0.467 127 I N 1.593 122.200 120.570 0.063 0.000 2.496 127 I HA 0.069 4.255 4.170 0.026 0.000 0.285 127 I C 0.119 176.281 176.117 0.075 0.000 1.080 127 I CA -0.175 61.172 61.300 0.078 0.000 1.404 127 I CB 0.704 38.774 38.000 0.117 0.000 1.403 127 I HN -0.124 nan 8.210 nan 0.000 0.539 128 K N 7.405 127.808 120.400 0.006 0.000 2.293 128 K HA 0.338 4.673 4.320 0.026 0.000 0.267 128 K C 0.674 177.215 176.600 -0.099 0.000 1.010 128 K CA -0.496 55.772 56.287 -0.032 0.000 0.875 128 K CB 1.888 34.363 32.500 -0.042 0.000 1.106 128 K HN 0.609 nan 8.250 nan 0.000 0.450 129 L N 1.445 122.582 121.223 -0.143 0.000 2.131 129 L HA -0.219 4.137 4.340 0.026 0.000 0.210 129 L C 2.218 178.969 176.870 -0.198 0.000 1.092 129 L CA 1.283 55.996 54.840 -0.212 0.000 0.759 129 L CB -0.558 41.359 42.059 -0.237 0.000 0.903 129 L HN 0.697 nan 8.230 nan 0.000 0.435 130 A N 0.384 123.105 122.820 -0.166 0.000 1.948 130 A HA -0.259 4.077 4.320 0.026 0.000 0.220 130 A C 1.899 179.366 177.584 -0.196 0.000 1.177 130 A CA 2.212 54.139 52.037 -0.184 0.000 0.636 130 A CB -0.476 18.435 19.000 -0.148 0.000 0.815 130 A HN 0.392 nan 8.150 nan 0.000 0.449 131 D N -0.443 119.866 120.400 -0.151 0.000 2.149 131 D HA -0.059 4.596 4.640 0.026 0.000 0.201 131 D C 2.080 178.270 176.300 -0.183 0.000 0.972 131 D CA 1.306 55.234 54.000 -0.121 0.000 0.835 131 D CB -0.453 40.314 40.800 -0.055 0.000 0.966 131 D HN 0.267 nan 8.370 nan 0.000 0.476 132 V N 0.817 120.554 119.914 -0.294 0.000 2.295 132 V HA -0.192 3.944 4.120 0.026 0.000 0.246 132 V C 2.694 178.563 176.094 -0.376 0.000 1.049 132 V CA 1.007 62.975 62.300 -0.553 0.000 1.024 132 V CB -0.552 30.961 31.823 -0.517 0.000 0.648 132 V HN 0.049 nan 8.190 nan 0.000 0.447 133 V N -0.259 119.479 119.914 -0.292 0.000 2.343 133 V HA -0.272 3.864 4.120 0.026 0.000 0.247 133 V C 2.714 178.645 176.094 -0.272 0.000 1.051 133 V CA 2.338 64.472 62.300 -0.276 0.000 1.036 133 V CB -0.649 30.994 31.823 -0.299 0.000 0.654 133 V HN 0.621 nan 8.190 nan 0.000 0.451 134 S N -0.241 115.285 115.700 -0.289 0.000 2.365 134 S HA -0.256 4.230 4.470 0.026 0.000 0.225 134 S C 2.079 176.756 174.600 0.127 0.000 1.039 134 S CA 2.006 60.106 58.200 -0.166 0.000 1.033 134 S CB -0.319 62.807 63.200 -0.123 0.000 0.887 134 S HN 0.645 nan 8.310 nan 0.000 0.447 135 A N 1.014 123.874 122.820 0.066 0.000 1.898 135 A HA 0.181 4.517 4.320 0.026 0.000 0.214 135 A C 2.053 179.776 177.584 0.232 0.000 1.183 135 A CA 1.276 53.418 52.037 0.175 0.000 0.622 135 A CB -0.533 18.601 19.000 0.224 0.000 0.824 135 A HN 0.838 nan 8.150 nan 0.000 0.444 136 I N -5.032 115.607 120.570 0.115 0.000 4.082 136 I HA 0.551 4.736 4.170 0.026 0.000 0.337 136 I C 0.799 176.923 176.117 0.011 0.000 1.352 136 I CA 0.252 61.636 61.300 0.140 0.000 1.097 136 I CB 0.153 38.204 38.000 0.086 0.000 1.048 136 I HN 0.452 nan 8.210 nan 0.000 0.393 137 G N 2.233 110.835 108.800 -0.330 0.000 2.756 137 G HA2 -0.189 3.787 3.960 0.026 0.000 0.678 137 G HA3 -0.189 3.787 3.960 0.026 0.000 0.678 137 G C -0.790 173.904 174.900 -0.344 0.000 1.349 137 G CA -0.653 43.910 45.100 -0.895 0.000 0.847 137 G HN 0.412 nan 8.290 nan 0.000 0.548 138 K N 1.970 122.210 120.400 -0.268 0.000 2.412 138 K HA 0.294 4.630 4.320 0.026 0.000 0.284 138 K C -1.914 174.634 176.600 -0.085 0.000 1.046 138 K CA -0.821 55.390 56.287 -0.126 0.000 0.999 138 K CB 0.945 33.407 32.500 -0.064 0.000 0.941 138 K HN 0.362 nan 8.250 nan 0.000 0.474 139 P HA -0.025 nan 4.420 nan 0.000 0.274 139 P C 0.025 177.322 177.300 -0.005 0.000 1.231 139 P CA -0.183 62.900 63.100 -0.029 0.000 0.790 139 P CB 0.667 32.351 31.700 -0.027 0.000 0.951 140 E N 0.777 120.981 120.200 0.007 0.000 2.204 140 E HA -0.037 4.328 4.350 0.026 0.000 0.194 140 E C 0.252 176.878 176.600 0.044 0.000 0.989 140 E CA 0.626 57.038 56.400 0.020 0.000 0.824 140 E CB -0.137 29.573 29.700 0.016 0.000 0.756 140 E HN 0.198 nan 8.360 nan 0.000 0.477 141 L N 0.492 121.749 121.223 0.056 0.000 2.505 141 L HA 0.333 4.688 4.340 0.026 0.000 0.259 141 L C -1.644 175.282 176.870 0.094 0.000 0.952 141 L CA -0.950 53.950 54.840 0.102 0.000 0.840 141 L CB 2.620 44.766 42.059 0.144 0.000 1.358 141 L HN -0.139 nan 8.230 nan 0.000 0.409 142 V N 5.440 125.436 119.914 0.137 0.000 2.417 142 V HA 0.504 4.639 4.120 0.026 0.000 0.291 142 V C 0.056 176.264 176.094 0.190 0.000 1.024 142 V CA -0.442 61.927 62.300 0.116 0.000 0.861 142 V CB 1.524 33.389 31.823 0.071 0.000 0.985 142 V HN 0.571 nan 8.190 nan 0.000 0.436 143 I N 5.623 126.278 120.570 0.142 0.000 2.325 143 I HA 0.324 4.510 4.170 0.026 0.000 0.291 143 I C -0.249 175.963 176.117 0.158 0.000 1.019 143 I CA -0.342 61.062 61.300 0.173 0.000 1.302 143 I CB 1.143 39.206 38.000 0.105 0.000 1.401 143 I HN 0.376 nan 8.210 nan 0.000 0.485 144 I N 6.551 127.251 120.570 0.216 0.000 2.257 144 I HA 0.265 4.451 4.170 0.026 0.000 0.290 144 I C 0.954 177.166 176.117 0.159 0.000 1.137 144 I CA 0.072 61.482 61.300 0.184 0.000 1.255 144 I CB -0.360 37.756 38.000 0.194 0.000 1.485 144 I HN 0.582 nan 8.210 nan 0.000 0.534 145 G N 3.565 112.433 108.800 0.113 0.000 2.580 145 G HA2 0.518 4.493 3.960 0.026 0.000 0.278 145 G HA3 0.518 4.493 3.960 0.026 0.000 0.278 145 G C 0.118 175.040 174.900 0.037 0.000 1.212 145 G CA -0.518 44.625 45.100 0.072 0.000 0.939 145 G HN 0.685 nan 8.290 nan 0.000 0.513 146 A N 0.615 123.429 122.820 -0.009 0.000 2.567 146 A HA 0.402 4.738 4.320 0.026 0.000 0.240 146 A C 0.567 178.091 177.584 -0.101 0.000 1.053 146 A CA 0.430 52.424 52.037 -0.071 0.000 0.755 146 A CB -0.120 18.795 19.000 -0.141 0.000 0.978 146 A HN 0.762 nan 8.150 nan 0.000 0.507 147 N N 0.150 118.795 118.700 -0.091 0.000 3.364 147 N HA 0.191 4.947 4.740 0.026 0.000 0.294 147 N C -1.443 174.027 175.510 -0.067 0.000 1.562 147 N CA -0.529 52.481 53.050 -0.067 0.000 0.862 147 N CB 1.068 39.543 38.487 -0.021 0.000 1.691 147 N HN 0.684 nan 8.380 nan 0.000 0.572 148 D N 0.841 121.216 120.400 -0.043 0.000 2.662 148 D HA 0.024 4.680 4.640 0.026 0.000 0.233 148 D C -1.562 174.706 176.300 -0.054 0.000 1.129 148 D CA -0.459 53.516 54.000 -0.042 0.000 0.851 148 D CB 0.834 41.605 40.800 -0.048 0.000 1.152 148 D HN 0.211 nan 8.370 nan 0.000 0.507 149 P HA -0.222 nan 4.420 nan 0.000 0.215 149 P C 1.031 178.322 177.300 -0.014 0.000 1.163 149 P CA 1.374 64.459 63.100 -0.025 0.000 0.894 149 P CB 0.088 31.775 31.700 -0.022 0.000 0.791 150 E N -0.541 119.648 120.200 -0.018 0.000 2.058 150 E HA -0.219 4.147 4.350 0.026 0.000 0.194 150 E C 1.963 178.533 176.600 -0.050 0.000 0.997 150 E CA 1.320 57.723 56.400 0.005 0.000 0.801 150 E CB -0.648 29.051 29.700 -0.002 0.000 0.746 150 E HN 0.053 nan 8.360 nan 0.000 0.450 151 A N 0.973 123.701 122.820 -0.154 0.000 1.917 151 A HA -0.240 4.096 4.320 0.026 0.000 0.219 151 A C 2.224 179.544 177.584 -0.440 0.000 1.182 151 A CA 1.976 53.772 52.037 -0.402 0.000 0.633 151 A CB -0.614 18.124 19.000 -0.436 0.000 0.819 151 A HN 0.353 nan 8.150 nan 0.000 0.448 152 M N -2.215 117.281 119.600 -0.174 0.000 2.108 152 M HA -0.134 4.362 4.480 0.026 0.000 0.261 152 M C 2.162 178.469 176.300 0.011 0.000 1.066 152 M CA 1.963 57.233 55.300 -0.051 0.000 1.107 152 M CB -0.469 32.142 32.600 0.019 0.000 1.356 152 M HN 0.547 nan 8.290 nan 0.000 0.406 153 F N 1.258 121.141 119.950 -0.112 0.000 2.163 153 F HA -0.072 4.470 4.527 0.026 0.000 0.297 153 F C 1.863 177.604 175.800 -0.099 0.000 1.094 153 F CA 1.313 59.259 58.000 -0.089 0.000 1.290 153 F CB -0.394 38.564 39.000 -0.069 0.000 1.017 153 F HN -0.052 nan 8.300 nan 0.000 0.483 154 L N -0.492 120.535 121.223 -0.328 0.000 2.083 154 L HA -0.264 4.092 4.340 0.026 0.000 0.209 154 L C 2.507 179.234 176.870 -0.237 0.000 1.083 154 L CA 1.804 56.421 54.840 -0.370 0.000 0.752 154 L CB -1.148 40.786 42.059 -0.210 0.000 0.899 154 L HN 0.257 nan 8.230 nan 0.000 0.433 155 H N -1.140 117.800 119.070 -0.218 0.000 2.389 155 H HA -0.121 4.451 4.556 0.026 0.000 0.299 155 H C 2.321 177.475 175.328 -0.289 0.000 1.081 155 H CA 1.315 57.244 56.048 -0.198 0.000 1.345 155 H CB 0.131 29.820 29.762 -0.122 0.000 1.393 155 H HN 0.276 nan 8.280 nan 0.000 0.520 156 T N 0.266 114.682 114.554 -0.229 0.000 2.737 156 T HA -0.165 4.201 4.350 0.026 0.000 0.265 156 T C 1.919 176.329 174.700 -0.483 0.000 1.038 156 T CA 1.528 63.344 62.100 -0.473 0.000 1.144 156 T CB -0.125 68.529 68.868 -0.357 0.000 0.866 156 T HN 0.354 nan 8.240 nan 0.000 0.434 157 E N 1.636 121.538 120.200 -0.496 0.000 2.085 157 E HA -0.171 4.195 4.350 0.026 0.000 0.194 157 E C 2.051 178.487 176.600 -0.273 0.000 0.994 157 E CA 1.541 57.684 56.400 -0.428 0.000 0.801 157 E CB -0.238 29.079 29.700 -0.638 0.000 0.743 157 E HN 0.533 nan 8.360 nan 0.000 0.453 158 E N -0.674 119.381 120.200 -0.241 0.000 2.106 158 E HA -0.160 4.206 4.350 0.026 0.000 0.192 158 E C 2.190 178.699 176.600 -0.151 0.000 0.984 158 E CA 1.171 57.471 56.400 -0.167 0.000 0.806 158 E CB -0.194 29.427 29.700 -0.131 0.000 0.750 158 E HN 0.387 nan 8.360 nan 0.000 0.458 159 C N 0.334 119.522 119.300 -0.186 0.000 2.425 159 C HA -0.077 4.399 4.460 0.026 0.000 0.277 159 C C 2.610 177.561 174.990 -0.064 0.000 1.280 159 C CA 0.475 59.417 59.018 -0.127 0.000 1.744 159 C CB -0.834 26.792 27.740 -0.190 0.000 1.989 159 C HN 0.382 nan 8.230 nan 0.000 0.491 160 R N 1.442 121.869 120.500 -0.122 0.000 2.073 160 R HA -0.142 4.213 4.340 0.026 0.000 0.234 160 R C 2.304 178.591 176.300 -0.021 0.000 1.134 160 R CA 1.745 57.830 56.100 -0.026 0.000 0.952 160 R CB -0.264 30.008 30.300 -0.047 0.000 0.850 160 R HN 0.680 nan 8.270 nan 0.000 0.433 161 K N 0.493 120.857 120.400 -0.059 0.000 2.228 161 K HA -0.061 4.274 4.320 0.026 0.000 0.202 161 K C 1.660 178.233 176.600 -0.044 0.000 1.051 161 K CA 1.142 57.400 56.287 -0.047 0.000 0.960 161 K CB -0.025 32.438 32.500 -0.062 0.000 0.743 161 K HN 0.169 nan 8.250 nan 0.000 0.458 162 L N 1.141 122.330 121.223 -0.057 0.000 2.599 162 L HA 0.140 4.496 4.340 0.026 0.000 0.230 162 L C 0.831 177.685 176.870 -0.026 0.000 1.141 162 L CA 0.545 55.349 54.840 -0.058 0.000 0.877 162 L CB -0.195 41.809 42.059 -0.091 0.000 1.009 162 L HN 0.603 nan 8.230 nan 0.000 0.447 163 G N 0.946 109.745 108.800 -0.001 0.000 2.249 163 G HA2 -0.285 3.691 3.960 0.026 0.000 0.273 163 G HA3 -0.285 3.691 3.960 0.026 0.000 0.273 163 G C 0.042 174.964 174.900 0.036 0.000 1.036 163 G CA -0.033 45.082 45.100 0.024 0.000 0.824 163 G HN 0.257 nan 8.290 nan 0.000 0.504 164 L N 0.106 121.360 121.223 0.052 0.000 2.307 164 L HA 0.690 5.046 4.340 0.026 0.000 0.282 164 L C 1.089 178.053 176.870 0.157 0.000 1.051 164 L CA -0.562 54.320 54.840 0.069 0.000 0.804 164 L CB 1.554 43.635 42.059 0.036 0.000 1.197 164 L HN 0.315 nan 8.230 nan 0.000 0.431 165 A N 3.720 126.606 122.820 0.109 0.000 2.477 165 A HA 0.481 4.817 4.320 0.026 0.000 0.246 165 A C -0.601 177.106 177.584 0.205 0.000 1.078 165 A CA 0.071 52.163 52.037 0.092 0.000 0.770 165 A CB -0.167 18.844 19.000 0.018 0.000 1.011 165 A HN 0.590 nan 8.150 nan 0.000 0.494 166 F N -0.005 119.980 119.950 0.058 0.000 2.599 166 F HA 0.778 5.323 4.527 0.030 0.000 0.311 166 F C -0.153 175.751 175.800 0.173 0.000 1.076 166 F CA -1.010 57.053 58.000 0.105 0.000 0.937 166 F CB 1.611 40.658 39.000 0.077 0.000 1.282 166 F HN 0.653 nan 8.300 nan 0.000 0.460 167 A N 2.191 125.234 122.820 0.371 0.000 2.258 167 A HA 0.790 5.126 4.320 0.026 0.000 0.316 167 A C -0.337 177.521 177.584 0.456 0.000 1.279 167 A CA -0.449 51.831 52.037 0.405 0.000 0.876 167 A CB 0.181 19.533 19.000 0.586 0.000 1.170 167 A HN 1.447 nan 8.150 nan 0.000 0.520 168 A N 2.620 125.671 122.820 0.385 0.000 2.396 168 A HA 0.505 4.841 4.320 0.026 0.000 0.279 168 A C -0.106 177.690 177.584 0.353 0.000 1.165 168 A CA -0.023 52.248 52.037 0.390 0.000 0.824 168 A CB -0.055 19.155 19.000 0.351 0.000 1.100 168 A HN 0.706 nan 8.150 nan 0.000 0.516 169 D N 3.550 124.134 120.400 0.307 0.000 2.772 169 D HA 0.256 4.911 4.640 0.026 0.000 0.326 169 D C -1.817 174.585 176.300 0.170 0.000 1.207 169 D CA -1.211 52.949 54.000 0.268 0.000 0.777 169 D CB 0.880 41.817 40.800 0.228 0.000 1.169 169 D HN 0.276 nan 8.370 nan 0.000 0.506 170 P HA -0.033 nan 4.420 nan 0.000 0.236 170 P C 1.120 178.464 177.300 0.073 0.000 1.177 170 P CA 0.252 63.416 63.100 0.106 0.000 0.773 170 P CB 0.396 32.164 31.700 0.113 0.000 0.878 171 S N 1.696 117.453 115.700 0.095 0.000 2.068 171 S HA -0.314 4.171 4.470 0.026 0.000 0.498 171 S C 1.894 176.528 174.600 0.056 0.000 0.963 171 S CA 1.922 60.173 58.200 0.084 0.000 3.049 171 S CB -1.719 61.529 63.200 0.081 0.000 2.163 171 S HN 0.313 nan 8.310 nan 0.000 0.541 172 Q N 0.409 120.219 119.800 0.016 0.000 2.364 172 Q HA -0.049 4.306 4.340 0.026 0.000 0.209 172 Q C 1.948 177.934 176.000 -0.023 0.000 0.977 172 Q CA 1.227 57.022 55.803 -0.014 0.000 0.885 172 Q CB -0.266 28.401 28.738 -0.119 0.000 0.941 172 Q HN 0.607 nan 8.270 nan 0.000 0.464 173 Q N -0.166 119.620 119.800 -0.023 0.000 2.282 173 Q HA 0.180 4.536 4.340 0.026 0.000 0.206 173 Q C 1.732 177.732 176.000 -0.000 0.000 0.878 173 Q CA -0.022 55.766 55.803 -0.025 0.000 0.944 173 Q CB 0.264 28.977 28.738 -0.042 0.000 1.100 173 Q HN 0.300 nan 8.270 nan 0.000 0.509 174 L N -0.631 120.600 121.223 0.013 0.000 2.127 174 L HA -0.193 4.163 4.340 0.026 0.000 0.211 174 L C 2.152 179.019 176.870 -0.005 0.000 1.089 174 L CA 1.290 56.129 54.840 -0.002 0.000 0.757 174 L CB -0.593 41.457 42.059 -0.015 0.000 0.899 174 L HN 0.248 nan 8.230 nan 0.000 0.434 175 A N 0.162 122.999 122.820 0.028 0.000 1.902 175 A HA -0.242 4.094 4.320 0.026 0.000 0.217 175 A C 2.387 179.984 177.584 0.021 0.000 1.181 175 A CA 1.918 53.979 52.037 0.040 0.000 0.623 175 A CB -0.419 18.631 19.000 0.084 0.000 0.818 175 A HN 0.308 nan 8.150 nan 0.000 0.443 176 R N -0.385 120.125 120.500 0.016 0.000 2.119 176 R HA 0.175 4.531 4.340 0.026 0.000 0.222 176 R C 0.301 176.592 176.300 -0.014 0.000 1.088 176 R CA 0.448 56.553 56.100 0.007 0.000 0.984 176 R CB -0.685 29.622 30.300 0.012 0.000 0.884 176 R HN 0.446 nan 8.270 nan 0.000 0.447 177 L N 2.073 123.282 121.223 -0.024 0.000 2.380 177 L HA 0.207 4.562 4.340 0.026 0.000 0.273 177 L C 0.560 177.393 176.870 -0.062 0.000 1.138 177 L CA -0.470 54.344 54.840 -0.043 0.000 0.832 177 L CB 1.189 43.224 42.059 -0.041 0.000 1.124 177 L HN 0.229 nan 8.230 nan 0.000 0.454 178 S N 1.653 117.307 115.700 -0.077 0.000 2.589 178 S HA 0.143 4.629 4.470 0.026 0.000 0.265 178 S C 1.323 175.844 174.600 -0.132 0.000 1.342 178 S CA -0.219 57.923 58.200 -0.097 0.000 1.005 178 S CB 1.343 64.484 63.200 -0.097 0.000 0.909 178 S HN 0.781 nan 8.310 nan 0.000 0.555 179 G N 0.042 108.748 108.800 -0.156 0.000 2.442 179 G HA2 -0.218 3.758 3.960 0.026 0.000 0.219 179 G HA3 -0.218 3.758 3.960 0.026 0.000 0.219 179 G C 1.225 175.963 174.900 -0.270 0.000 1.141 179 G CA 0.897 45.863 45.100 -0.222 0.000 0.763 179 G HN 0.923 nan 8.290 nan 0.000 0.554 180 E N 0.497 120.566 120.200 -0.219 0.000 2.077 180 E HA -0.154 4.212 4.350 0.026 0.000 0.193 180 E C 2.260 178.724 176.600 -0.227 0.000 0.989 180 E CA 1.229 57.496 56.400 -0.221 0.000 0.800 180 E CB -0.156 29.437 29.700 -0.178 0.000 0.746 180 E HN 0.597 nan 8.360 nan 0.000 0.452 181 E N 0.256 120.338 120.200 -0.196 0.000 2.110 181 E HA -0.171 4.195 4.350 0.026 0.000 0.193 181 E C 2.175 178.698 176.600 -0.128 0.000 0.988 181 E CA 1.306 57.597 56.400 -0.181 0.000 0.804 181 E CB -0.065 29.556 29.700 -0.132 0.000 0.745 181 E HN 0.409 nan 8.360 nan 0.000 0.458 182 I N 0.580 121.074 120.570 -0.127 0.000 2.286 182 I HA -0.223 3.963 4.170 0.026 0.000 0.245 182 I C 2.461 178.531 176.117 -0.077 0.000 1.104 182 I CA 0.879 62.132 61.300 -0.078 0.000 1.397 182 I CB -0.238 37.702 38.000 -0.100 0.000 1.072 182 I HN -0.001 nan 8.210 nan 0.000 0.417 183 R N 1.222 121.571 120.500 -0.252 0.000 2.091 183 R HA -0.167 4.189 4.340 0.026 0.000 0.238 183 R C 2.213 178.565 176.300 0.087 0.000 1.136 183 R CA 1.512 57.424 56.100 -0.313 0.000 0.959 183 R CB -0.396 29.552 30.300 -0.587 0.000 0.856 183 R HN 0.488 nan 8.270 nan 0.000 0.437 184 R N 0.752 121.255 120.500 0.005 0.000 2.323 184 R HA 0.011 4.367 4.340 0.026 0.000 0.198 184 R C 1.241 177.685 176.300 0.241 0.000 0.988 184 R CA 0.691 56.841 56.100 0.084 0.000 1.041 184 R CB -0.054 30.131 30.300 -0.193 0.000 0.926 184 R HN 0.238 nan 8.270 nan 0.000 0.476 185 L N -0.095 121.266 121.223 0.231 0.000 2.590 185 L HA 0.158 4.514 4.340 0.026 0.000 0.227 185 L C 1.512 178.603 176.870 0.368 0.000 1.099 185 L CA -0.163 54.841 54.840 0.273 0.000 0.872 185 L CB 0.677 42.866 42.059 0.216 0.000 1.088 185 L HN -0.016 nan 8.230 nan 0.000 0.479 186 V N -1.531 118.609 119.914 0.376 0.000 2.672 186 V HA -0.027 4.109 4.120 0.026 0.000 0.242 186 V C 1.168 177.442 176.094 0.301 0.000 1.059 186 V CA 0.180 62.699 62.300 0.365 0.000 1.081 186 V CB -0.218 31.864 31.823 0.432 0.000 0.752 186 V HN 0.438 nan 8.190 nan 0.000 0.472 187 N N 1.214 120.091 118.700 0.295 0.000 2.365 187 N HA 0.037 4.793 4.740 0.026 0.000 0.265 187 N C 1.130 176.780 175.510 0.234 0.000 1.288 187 N CA 1.195 54.365 53.050 0.199 0.000 0.869 187 N CB 0.563 39.160 38.487 0.183 0.000 1.071 187 N HN 0.582 nan 8.380 nan 0.000 0.480 188 G N 1.895 110.738 108.800 0.071 0.000 2.157 188 G HA2 -0.253 3.722 3.960 0.026 0.000 0.248 188 G HA3 -0.253 3.722 3.960 0.026 0.000 0.248 188 G C 0.164 174.881 174.900 -0.305 0.000 0.979 188 G CA 0.167 45.265 45.100 -0.004 0.000 0.650 188 G HN 0.947 nan 8.290 nan 0.000 0.529 189 A N 0.206 122.759 122.820 -0.445 0.000 2.488 189 A HA 0.761 5.097 4.320 0.026 0.000 0.249 189 A C 1.733 178.979 177.584 -0.562 0.000 1.083 189 A CA 1.023 52.530 52.037 -0.883 0.000 0.768 189 A CB 0.456 19.197 19.000 -0.432 0.000 1.017 189 A HN 1.786 nan 8.150 nan 0.000 0.496 190 A N 2.671 125.122 122.820 -0.615 0.000 1.902 190 A HA 0.155 4.491 4.320 0.026 0.000 0.217 190 A C 0.353 177.478 177.584 -0.766 0.000 1.181 190 A CA 1.297 52.970 52.037 -0.607 0.000 0.623 190 A CB -0.302 18.360 19.000 -0.563 0.000 0.818 190 A HN 0.823 nan 8.150 nan 0.000 0.443 191 Y N -2.586 117.577 120.300 -0.229 0.000 2.492 191 Y HA 0.580 5.143 4.550 0.022 0.000 0.346 191 Y C -0.711 175.014 175.900 -0.292 0.000 0.997 191 Y CA -1.217 56.693 58.100 -0.318 0.000 1.025 191 Y CB 1.747 39.964 38.460 -0.406 0.000 1.263 191 Y HN 0.094 nan 8.280 nan 0.000 0.454 192 L N 3.780 124.885 121.223 -0.197 0.000 2.319 192 L HA 0.663 5.018 4.340 0.026 0.000 0.281 192 L C -1.948 174.787 176.870 -0.225 0.000 1.005 192 L CA -0.479 54.306 54.840 -0.093 0.000 0.828 192 L CB 0.107 42.159 42.059 -0.012 0.000 1.227 192 L HN 0.430 nan 8.230 nan 0.000 0.415 193 F N 3.467 123.463 119.950 0.076 0.000 2.420 193 F HA 0.811 5.354 4.527 0.027 0.000 0.342 193 F C 0.695 176.521 175.800 0.043 0.000 1.113 193 F CA 0.023 58.039 58.000 0.026 0.000 1.059 193 F CB 2.086 41.112 39.000 0.044 0.000 1.128 193 F HN 0.648 nan 8.300 nan 0.000 0.475 194 T N -0.605 114.062 114.554 0.187 0.000 2.739 194 T HA 0.479 4.844 4.350 0.026 0.000 0.303 194 T C -1.001 173.754 174.700 0.092 0.000 1.389 194 T CA -1.262 60.932 62.100 0.157 0.000 1.001 194 T CB 1.513 70.500 68.868 0.198 0.000 1.436 194 T HN 0.478 nan 8.240 nan 0.000 0.500 195 N N -0.342 118.424 118.700 0.110 0.000 2.491 195 N HA 0.316 5.072 4.740 0.026 0.000 0.279 195 N C 0.557 176.162 175.510 0.159 0.000 1.236 195 N CA -0.786 52.319 53.050 0.092 0.000 0.982 195 N CB 0.291 38.840 38.487 0.103 0.000 1.194 195 N HN 0.690 nan 8.380 nan 0.000 0.582 196 D N -1.361 119.133 120.400 0.156 0.000 2.178 196 D HA -0.209 4.447 4.640 0.026 0.000 0.202 196 D C 1.243 177.702 176.300 0.264 0.000 0.974 196 D CA 1.011 55.145 54.000 0.224 0.000 0.841 196 D CB -0.063 40.840 40.800 0.172 0.000 0.953 196 D HN 0.605 nan 8.370 nan 0.000 0.478 197 Y N 1.917 122.295 120.300 0.130 0.000 2.114 197 Y HA -0.155 4.410 4.550 0.025 0.000 0.284 197 Y C 2.103 178.070 175.900 0.111 0.000 1.143 197 Y CA 1.959 60.121 58.100 0.103 0.000 1.135 197 Y CB -0.443 38.066 38.460 0.081 0.000 0.980 197 Y HN -0.062 nan 8.280 nan 0.000 0.499 198 E N -0.323 119.805 120.200 -0.120 0.000 2.153 198 E HA -0.254 4.112 4.350 0.026 0.000 0.194 198 E C 2.078 178.669 176.600 -0.016 0.000 0.988 198 E CA 1.118 57.410 56.400 -0.181 0.000 0.811 198 E CB -0.705 29.025 29.700 0.050 0.000 0.746 198 E HN 0.748 nan 8.360 nan 0.000 0.466 199 W N 2.083 123.336 121.300 -0.079 0.000 2.335 199 W HA -0.229 4.451 4.660 0.034 0.000 0.311 199 W C 1.015 177.502 176.519 -0.052 0.000 1.213 199 W CA 1.281 58.604 57.345 -0.036 0.000 1.274 199 W CB 0.002 29.459 29.460 -0.005 0.000 1.148 199 W HN 0.052 nan 8.180 nan 0.000 0.498 200 D N 0.849 121.147 120.400 -0.169 0.000 2.144 200 D HA -0.183 4.473 4.640 0.026 0.000 0.200 200 D C 2.046 178.176 176.300 -0.283 0.000 0.978 200 D CA 1.307 55.147 54.000 -0.268 0.000 0.833 200 D CB -0.708 40.034 40.800 -0.095 0.000 0.961 200 D HN 0.165 nan 8.370 nan 0.000 0.470 201 L N 0.784 121.801 121.223 -0.342 0.000 2.017 201 L HA -0.074 4.282 4.340 0.026 0.000 0.208 201 L C 2.238 178.969 176.870 -0.231 0.000 1.073 201 L CA 1.235 55.878 54.840 -0.328 0.000 0.745 201 L CB -0.689 41.067 42.059 -0.505 0.000 0.894 201 L HN 0.034 nan 8.230 nan 0.000 0.432 202 L N -1.169 119.931 121.223 -0.204 0.000 1.990 202 L HA -0.270 4.086 4.340 0.026 0.000 0.213 202 L C 2.375 179.119 176.870 -0.210 0.000 1.072 202 L CA 1.850 56.602 54.840 -0.147 0.000 0.755 202 L CB -0.272 41.772 42.059 -0.026 0.000 0.889 202 L HN 0.295 nan 8.230 nan 0.000 0.432 203 L N -1.127 119.887 121.223 -0.349 0.000 2.141 203 L HA -0.178 4.178 4.340 0.026 0.000 0.209 203 L C 2.766 179.511 176.870 -0.208 0.000 1.094 203 L CA 1.153 55.802 54.840 -0.318 0.000 0.763 203 L CB -0.643 41.101 42.059 -0.525 0.000 0.908 203 L HN 0.345 nan 8.230 nan 0.000 0.437 204 S N 0.264 115.842 115.700 -0.204 0.000 2.356 204 S HA -0.180 4.306 4.470 0.026 0.000 0.223 204 S C 2.000 176.517 174.600 -0.138 0.000 1.032 204 S CA 1.429 59.542 58.200 -0.146 0.000 1.005 204 S CB 0.041 63.164 63.200 -0.128 0.000 0.867 204 S HN 0.368 nan 8.310 nan 0.000 0.449 205 K N 0.163 120.470 120.400 -0.156 0.000 2.243 205 K HA 0.021 4.356 4.320 0.026 0.000 0.201 205 K C 2.288 178.758 176.600 -0.217 0.000 1.051 205 K CA 1.404 57.596 56.287 -0.157 0.000 0.970 205 K CB -0.245 32.171 32.500 -0.139 0.000 0.755 205 K HN 0.636 nan 8.250 nan 0.000 0.465 206 T N -2.330 112.059 114.554 -0.275 0.000 2.985 206 T HA 0.050 4.416 4.350 0.026 0.000 0.266 206 T C 1.634 176.060 174.700 -0.456 0.000 1.076 206 T CA 0.798 62.606 62.100 -0.486 0.000 1.135 206 T CB -0.114 68.364 68.868 -0.649 0.000 0.890 206 T HN 0.327 nan 8.240 nan 0.000 0.480 207 G N 0.169 108.828 108.800 -0.234 0.000 2.143 207 G HA2 -0.190 3.786 3.960 0.026 0.000 0.249 207 G HA3 -0.190 3.786 3.960 0.026 0.000 0.249 207 G C -0.152 174.762 174.900 0.024 0.000 0.981 207 G CA -0.089 44.939 45.100 -0.119 0.000 0.665 207 G HN 0.478 nan 8.290 nan 0.000 0.528 208 W N 1.659 122.901 121.300 -0.096 0.000 2.313 208 W HA 0.696 5.373 4.660 0.028 0.000 0.328 208 W C 1.066 177.515 176.519 -0.117 0.000 1.197 208 W CA -0.675 56.617 57.345 -0.088 0.000 1.235 208 W CB 1.222 30.634 29.460 -0.079 0.000 1.158 208 W HN 0.494 nan 8.180 nan 0.000 0.578 209 S N 0.089 115.874 115.700 0.143 0.000 2.672 209 S HA 0.149 4.635 4.470 0.026 0.000 0.276 209 S C 0.942 175.559 174.600 0.028 0.000 1.207 209 S CA -0.477 57.745 58.200 0.037 0.000 1.002 209 S CB 1.844 65.061 63.200 0.029 0.000 0.998 209 S HN 0.603 nan 8.310 nan 0.000 0.542 210 E N 0.990 121.225 120.200 0.059 0.000 2.130 210 E HA -0.217 4.149 4.350 0.026 0.000 0.196 210 E C 2.042 178.716 176.600 0.123 0.000 0.998 210 E CA 1.361 57.892 56.400 0.218 0.000 0.806 210 E CB -0.548 29.356 29.700 0.340 0.000 0.738 210 E HN 0.828 nan 8.360 nan 0.000 0.459 211 A N 1.291 124.135 122.820 0.040 0.000 1.933 211 A HA -0.215 4.121 4.320 0.026 0.000 0.218 211 A C 1.770 179.297 177.584 -0.095 0.000 1.175 211 A CA 1.809 53.837 52.037 -0.016 0.000 0.628 211 A CB -0.456 18.534 19.000 -0.016 0.000 0.814 211 A HN 0.284 nan 8.150 nan 0.000 0.444 212 D N -0.219 120.086 120.400 -0.158 0.000 2.149 212 D HA -0.108 4.548 4.640 0.026 0.000 0.198 212 D C 2.054 178.029 176.300 -0.543 0.000 0.990 212 D CA 1.488 55.256 54.000 -0.387 0.000 0.839 212 D CB -0.421 40.052 40.800 -0.544 0.000 0.948 212 D HN 0.260 nan 8.370 nan 0.000 0.460 213 V N 1.086 120.792 119.914 -0.348 0.000 2.323 213 V HA -0.195 3.941 4.120 0.026 0.000 0.244 213 V C 2.392 178.408 176.094 -0.129 0.000 1.041 213 V CA 1.093 63.257 62.300 -0.227 0.000 1.025 213 V CB -0.320 31.612 31.823 0.182 0.000 0.656 213 V HN 0.158 nan 8.190 nan 0.000 0.451 214 M N 0.255 119.821 119.600 -0.057 0.000 2.267 214 M HA -0.097 4.399 4.480 0.026 0.000 0.263 214 M C 2.264 178.504 176.300 -0.100 0.000 1.063 214 M CA 1.878 57.137 55.300 -0.068 0.000 1.090 214 M CB -1.619 30.957 32.600 -0.040 0.000 1.392 214 M HN 0.408 nan 8.290 nan 0.000 0.422 215 A N -0.428 122.316 122.820 -0.126 0.000 2.121 215 A HA -0.136 4.200 4.320 0.026 0.000 0.218 215 A C 2.028 179.535 177.584 -0.127 0.000 1.154 215 A CA 1.141 53.105 52.037 -0.123 0.000 0.679 215 A CB -0.394 18.526 19.000 -0.134 0.000 0.795 215 A HN 0.651 nan 8.150 nan 0.000 0.458 216 Q N -0.850 118.857 119.800 -0.156 0.000 2.352 216 Q HA 0.327 4.683 4.340 0.026 0.000 0.212 216 Q C 0.314 176.252 176.000 -0.103 0.000 0.888 216 Q CA 0.174 55.902 55.803 -0.126 0.000 0.934 216 Q CB 0.322 28.963 28.738 -0.162 0.000 1.093 216 Q HN 0.882 nan 8.270 nan 0.000 0.523 217 I N -3.583 116.916 120.570 -0.119 0.000 2.892 217 I HA 0.429 4.615 4.170 0.026 0.000 0.306 217 I C -0.374 175.644 176.117 -0.165 0.000 1.078 217 I CA -0.941 60.271 61.300 -0.146 0.000 1.032 217 I CB 1.962 39.884 38.000 -0.130 0.000 1.229 217 I HN -0.290 nan 8.210 nan 0.000 0.435 218 D N 1.988 122.255 120.400 -0.221 0.000 2.249 218 D HA 0.229 4.885 4.640 0.026 0.000 0.205 218 D C -0.082 176.094 176.300 -0.206 0.000 0.962 218 D CA 1.328 55.195 54.000 -0.222 0.000 0.860 218 D CB 0.472 41.099 40.800 -0.289 0.000 0.955 218 D HN 0.354 nan 8.370 nan 0.000 0.505 219 L N -0.285 120.802 121.223 -0.227 0.000 2.565 219 L HA 0.301 4.657 4.340 0.026 0.000 0.261 219 L C -1.173 175.580 176.870 -0.197 0.000 0.932 219 L CA -0.675 54.065 54.840 -0.167 0.000 0.878 219 L CB 2.096 44.104 42.059 -0.085 0.000 1.333 219 L HN -0.296 nan 8.230 nan 0.000 0.409 220 R N 3.969 124.335 120.500 -0.223 0.000 2.229 220 R HA 0.764 5.120 4.340 0.026 0.000 0.328 220 R C -1.724 174.369 176.300 -0.345 0.000 1.009 220 R CA -0.487 55.419 56.100 -0.322 0.000 0.864 220 R CB 1.208 31.246 30.300 -0.436 0.000 1.085 220 R HN 0.502 nan 8.270 nan 0.000 0.453 221 V N 4.448 124.113 119.914 -0.415 0.000 2.357 221 V HA 0.323 4.459 4.120 0.026 0.000 0.284 221 V C -0.480 175.449 176.094 -0.274 0.000 1.018 221 V CA -0.595 61.480 62.300 -0.376 0.000 0.841 221 V CB 1.713 33.224 31.823 -0.521 0.000 0.991 221 V HN 0.841 nan 8.190 nan 0.000 0.437 222 T N 2.853 117.236 114.554 -0.285 0.000 2.912 222 T HA 0.338 4.704 4.350 0.026 0.000 0.326 222 T C 0.327 174.895 174.700 -0.220 0.000 1.080 222 T CA -0.522 61.431 62.100 -0.245 0.000 1.000 222 T CB 0.929 69.591 68.868 -0.344 0.000 1.008 222 T HN 0.844 nan 8.240 nan 0.000 0.473 223 T N 1.398 115.815 114.554 -0.227 0.000 2.926 223 T HA 0.421 4.786 4.350 0.026 0.000 0.307 223 T C 0.566 175.187 174.700 -0.131 0.000 1.059 223 T CA -0.588 61.337 62.100 -0.292 0.000 1.122 223 T CB 0.403 69.055 68.868 -0.360 0.000 0.972 223 T HN 0.483 nan 8.240 nan 0.000 0.545 224 L N 2.020 123.176 121.223 -0.111 0.000 3.289 224 L HA 0.442 4.798 4.340 0.026 0.000 0.291 224 L C 1.648 178.519 176.870 0.002 0.000 1.279 224 L CA -0.357 54.474 54.840 -0.015 0.000 1.025 224 L CB -0.513 41.565 42.059 0.033 0.000 1.413 224 L HN 1.197 nan 8.230 nan 0.000 0.593 225 G N 2.023 110.811 108.800 -0.021 0.000 2.602 225 G HA2 -0.329 3.647 3.960 0.026 0.000 0.310 225 G HA3 -0.329 3.647 3.960 0.026 0.000 0.310 225 G C -1.201 173.698 174.900 -0.001 0.000 1.183 225 G CA 0.456 45.553 45.100 -0.004 0.000 0.979 225 G HN 0.313 nan 8.290 nan 0.000 0.545 226 P HA 0.096 nan 4.420 nan 0.000 0.225 226 P C 1.150 178.478 177.300 0.046 0.000 1.156 226 P CA 1.439 64.553 63.100 0.024 0.000 0.787 226 P CB 0.006 31.719 31.700 0.023 0.000 0.802 227 K N -0.157 120.280 120.400 0.063 0.000 2.504 227 K HA 0.261 4.597 4.320 0.026 0.000 0.199 227 K C 1.196 177.912 176.600 0.195 0.000 1.028 227 K CA 0.337 56.702 56.287 0.131 0.000 1.164 227 K CB -0.286 32.284 32.500 0.118 0.000 0.877 227 K HN 0.137 nan 8.250 nan 0.000 0.508 228 G N 0.246 109.070 108.800 0.040 0.000 2.552 228 G HA2 -0.283 3.692 3.960 0.026 0.000 0.267 228 G HA3 -0.283 3.692 3.960 0.026 0.000 0.267 228 G C -0.756 173.997 174.900 -0.245 0.000 1.174 228 G CA -0.176 44.863 45.100 -0.102 0.000 0.955 228 G HN 0.283 nan 8.290 nan 0.000 0.546 229 V N 1.121 120.783 119.914 -0.419 0.000 2.924 229 V HA 0.605 4.741 4.120 0.026 0.000 0.300 229 V C -1.839 174.066 176.094 -0.314 0.000 1.227 229 V CA -0.438 61.632 62.300 -0.383 0.000 0.954 229 V CB 2.078 33.589 31.823 -0.520 0.000 1.055 229 V HN 0.834 nan 8.190 nan 0.000 0.429 230 D N 5.116 125.418 120.400 -0.162 0.000 2.198 230 D HA 0.540 5.196 4.640 0.026 0.000 0.245 230 D C -0.530 175.683 176.300 -0.145 0.000 1.079 230 D CA 0.163 54.113 54.000 -0.084 0.000 0.854 230 D CB 1.911 42.675 40.800 -0.060 0.000 1.148 230 D HN 0.478 nan 8.370 nan 0.000 0.456 231 L N 2.414 123.581 121.223 -0.093 0.000 2.294 231 L HA 0.435 4.790 4.340 0.026 0.000 0.283 231 L C -0.363 176.461 176.870 -0.076 0.000 1.015 231 L CA -0.830 53.955 54.840 -0.090 0.000 0.831 231 L CB 1.382 43.432 42.059 -0.014 0.000 1.217 231 L HN -0.036 nan 8.230 nan 0.000 0.420 232 V N 2.556 122.396 119.914 -0.123 0.000 2.769 232 V HA 0.462 4.597 4.120 0.026 0.000 0.312 232 V C 0.018 176.056 176.094 -0.094 0.000 1.058 232 V CA -0.738 61.497 62.300 -0.108 0.000 0.952 232 V CB 2.394 34.128 31.823 -0.149 0.000 1.019 232 V HN 0.684 nan 8.190 nan 0.000 0.445 233 E N 2.703 122.861 120.200 -0.071 0.000 2.299 233 E HA 0.366 4.732 4.350 0.026 0.000 0.260 233 E C -1.941 174.618 176.600 -0.068 0.000 0.944 233 E CA -1.773 54.588 56.400 -0.066 0.000 0.815 233 E CB 1.552 31.226 29.700 -0.044 0.000 1.252 233 E HN 0.308 nan 8.360 nan 0.000 0.418 234 P HA -0.315 nan 4.420 nan 0.000 0.229 234 P C 0.590 177.856 177.300 -0.057 0.000 1.147 234 P CA 1.935 64.993 63.100 -0.070 0.000 0.949 234 P CB 0.283 31.945 31.700 -0.062 0.000 0.786 235 D N -4.426 115.948 120.400 -0.044 0.000 2.434 235 D HA 0.085 4.740 4.640 0.026 0.000 0.288 235 D C 1.516 177.803 176.300 -0.023 0.000 1.083 235 D CA 1.313 55.294 54.000 -0.032 0.000 0.903 235 D CB 0.915 41.698 40.800 -0.028 0.000 1.476 235 D HN 0.208 nan 8.370 nan 0.000 0.502 236 G N -0.178 108.607 108.800 -0.025 0.000 3.408 236 G HA2 0.044 4.019 3.960 0.026 0.000 0.214 236 G HA3 0.044 4.019 3.960 0.026 0.000 0.214 236 G C 0.113 175.002 174.900 -0.020 0.000 1.557 236 G CA 0.085 45.175 45.100 -0.018 0.000 0.801 236 G HN 0.128 nan 8.290 nan 0.000 0.883 237 T N 2.598 117.141 114.554 -0.019 0.000 2.849 237 T HA 0.383 4.748 4.350 0.026 0.000 0.289 237 T C -0.332 174.361 174.700 -0.013 0.000 1.010 237 T CA 0.921 63.014 62.100 -0.012 0.000 1.161 237 T CB 0.596 69.458 68.868 -0.009 0.000 0.989 237 T HN 0.138 nan 8.240 nan 0.000 0.523 238 T N 4.682 119.234 114.554 -0.002 0.000 2.864 238 T HA 0.459 4.825 4.350 0.026 0.000 0.299 238 T C 0.243 174.959 174.700 0.026 0.000 1.011 238 T CA -0.548 61.552 62.100 0.001 0.000 0.975 238 T CB 0.560 69.427 68.868 -0.001 0.000 0.962 238 T HN 0.436 nan 8.240 nan 0.000 0.448 239 I N 3.858 124.446 120.570 0.029 0.000 2.365 239 I HA 0.296 4.482 4.170 0.026 0.000 0.291 239 I C 0.305 176.468 176.117 0.077 0.000 1.004 239 I CA -0.690 60.641 61.300 0.051 0.000 1.311 239 I CB 0.723 38.748 38.000 0.042 0.000 1.401 239 I HN 0.554 nan 8.210 nan 0.000 0.491 240 H N 6.646 125.716 119.070 0.000 0.000 2.529 240 H HA 0.544 5.109 4.556 0.014 0.000 0.348 240 H C -1.747 173.592 175.328 0.018 0.000 1.079 240 H CA -0.556 55.492 56.048 -0.001 0.000 1.198 240 H CB 1.980 31.741 29.762 -0.002 0.000 1.521 240 H HN 0.274 nan 8.280 nan 0.000 0.514 241 V N 4.646 124.270 119.914 -0.484 0.000 2.444 241 V HA 0.361 4.497 4.120 0.026 0.000 0.294 241 V C 0.953 176.834 176.094 -0.356 0.000 1.022 241 V CA -0.572 61.576 62.300 -0.255 0.000 0.850 241 V CB 1.459 33.188 31.823 -0.157 0.000 0.992 241 V HN 0.932 nan 8.190 nan 0.000 0.426 242 G N 2.796 111.627 108.800 0.052 0.000 2.572 242 G HA2 0.478 4.454 3.960 0.026 0.000 0.261 242 G HA3 0.478 4.454 3.960 0.026 0.000 0.261 242 G C 0.178 175.194 174.900 0.193 0.000 1.197 242 G CA -0.163 45.037 45.100 0.168 0.000 0.870 242 G HN 1.034 nan 8.290 nan 0.000 0.548 243 V N -0.910 119.073 119.914 0.114 0.000 3.287 243 V HA 0.300 4.435 4.120 0.026 0.000 0.306 243 V C 0.594 176.724 176.094 0.060 0.000 1.103 243 V CA -0.715 61.644 62.300 0.097 0.000 1.159 243 V CB 0.837 32.685 31.823 0.043 0.000 1.036 243 V HN 0.451 nan 8.190 nan 0.000 0.487 244 V N 4.632 124.574 119.914 0.047 0.000 2.427 244 V HA 0.260 4.395 4.120 0.026 0.000 0.268 244 V C -1.900 174.169 176.094 -0.042 0.000 1.046 244 V CA -1.190 61.069 62.300 -0.068 0.000 0.970 244 V CB 0.371 32.187 31.823 -0.012 0.000 1.001 244 V HN 0.932 nan 8.190 nan 0.000 0.476 245 P HA 0.021 nan 4.420 nan 0.000 0.262 245 P C -0.073 177.212 177.300 -0.024 0.000 1.182 245 P CA 0.210 63.288 63.100 -0.037 0.000 0.761 245 P CB 0.364 32.036 31.700 -0.047 0.000 0.795 246 E N 2.186 122.379 120.200 -0.011 0.000 2.313 246 E HA 0.099 4.465 4.350 0.026 0.000 0.272 246 E C 0.364 176.961 176.600 -0.005 0.000 1.038 246 E CA -0.333 56.065 56.400 -0.004 0.000 0.863 246 E CB 0.730 30.431 29.700 0.001 0.000 1.060 246 E HN 0.439 nan 8.360 nan 0.000 0.402 247 T N -0.689 113.865 114.554 -0.000 0.000 3.035 247 T HA 0.074 4.440 4.350 0.026 0.000 0.259 247 T C 0.747 175.448 174.700 0.002 0.000 1.078 247 T CA 0.520 62.620 62.100 0.000 0.000 1.132 247 T CB -0.170 68.700 68.868 0.004 0.000 0.900 247 T HN 0.551 nan 8.240 nan 0.000 0.480 248 S N -0.001 115.703 115.700 0.005 0.000 2.537 248 S HA 0.489 4.974 4.470 0.026 0.000 0.270 248 S C -1.485 173.118 174.600 0.005 0.000 1.142 248 S CA -1.085 57.118 58.200 0.004 0.000 0.870 248 S CB 1.845 65.051 63.200 0.009 0.000 1.112 248 S HN 0.268 nan 8.310 nan 0.000 0.466 249 Q N 1.739 121.539 119.800 -0.001 0.000 2.655 249 Q HA 0.344 4.700 4.340 0.026 0.000 0.228 249 Q C 0.274 176.274 176.000 -0.001 0.000 1.186 249 Q CA -0.417 55.385 55.803 -0.001 0.000 1.004 249 Q CB 0.691 29.423 28.738 -0.010 0.000 1.242 249 Q HN 0.826 nan 8.270 nan 0.000 0.558 250 T N 0.421 114.980 114.554 0.009 0.000 2.706 250 T HA -0.072 4.293 4.350 0.026 0.000 0.255 250 T C 0.222 174.931 174.700 0.015 0.000 1.048 250 T CA 0.983 63.090 62.100 0.012 0.000 1.153 250 T CB 0.103 68.984 68.868 0.022 0.000 0.865 250 T HN 0.486 nan 8.240 nan 0.000 0.414 251 D N 0.683 121.096 120.400 0.022 0.000 2.738 251 D HA 0.245 4.901 4.640 0.026 0.000 0.218 251 D C -2.444 173.882 176.300 0.043 0.000 1.345 251 D CA -1.682 52.339 54.000 0.034 0.000 0.943 251 D CB 1.795 42.613 40.800 0.030 0.000 1.514 251 D HN -0.062 nan 8.370 nan 0.000 0.585 252 P HA 0.086 nan 4.420 nan 0.000 0.249 252 P C -0.043 177.306 177.300 0.083 0.000 1.229 252 P CA -0.001 63.133 63.100 0.057 0.000 0.788 252 P CB 0.061 31.794 31.700 0.054 0.000 1.072 253 T N 0.791 115.412 114.554 0.112 0.000 2.867 253 T HA 0.328 4.694 4.350 0.026 0.000 0.297 253 T C 1.466 176.231 174.700 0.108 0.000 0.989 253 T CA 1.219 63.410 62.100 0.152 0.000 1.159 253 T CB -0.191 68.813 68.868 0.227 0.000 0.928 253 T HN 0.340 nan 8.240 nan 0.000 0.538 254 G N 2.235 111.090 108.800 0.092 0.000 2.179 254 G HA2 -0.294 3.682 3.960 0.026 0.000 0.260 254 G HA3 -0.294 3.682 3.960 0.026 0.000 0.260 254 G C 1.025 175.959 174.900 0.057 0.000 0.977 254 G CA 0.202 45.349 45.100 0.079 0.000 0.641 254 G HN 0.634 nan 8.290 nan 0.000 0.533 255 V N 1.012 120.953 119.914 0.045 0.000 2.295 255 V HA -0.017 4.119 4.120 0.026 0.000 0.246 255 V C 3.105 179.225 176.094 0.043 0.000 1.049 255 V CA 3.192 65.507 62.300 0.025 0.000 1.024 255 V CB -1.031 30.806 31.823 0.023 0.000 0.648 255 V HN 0.703 nan 8.190 nan 0.000 0.447 256 G N -0.209 108.617 108.800 0.044 0.000 2.446 256 G HA2 -0.267 3.708 3.960 0.026 0.000 0.217 256 G HA3 -0.267 3.708 3.960 0.026 0.000 0.217 256 G C 1.238 176.165 174.900 0.046 0.000 1.168 256 G CA 1.093 46.221 45.100 0.047 0.000 0.771 256 G HN 0.512 nan 8.290 nan 0.000 0.551 257 D N 1.102 121.519 120.400 0.029 0.000 2.123 257 D HA -0.070 4.586 4.640 0.026 0.000 0.196 257 D C 2.807 179.115 176.300 0.013 0.000 0.992 257 D CA 1.308 55.317 54.000 0.016 0.000 0.833 257 D CB -0.499 40.335 40.800 0.056 0.000 0.954 257 D HN 0.327 nan 8.370 nan 0.000 0.455 258 A N 0.540 123.373 122.820 0.020 0.000 1.873 258 A HA -0.152 4.184 4.320 0.026 0.000 0.215 258 A C 2.129 179.677 177.584 -0.060 0.000 1.186 258 A CA 1.045 53.053 52.037 -0.050 0.000 0.616 258 A CB -1.040 17.851 19.000 -0.182 0.000 0.823 258 A HN 0.244 nan 8.150 nan 0.000 0.442 259 F N 0.860 120.739 119.950 -0.117 0.000 2.069 259 F HA -0.238 4.301 4.527 0.020 0.000 0.298 259 F C 2.390 178.128 175.800 -0.104 0.000 1.113 259 F CA 2.204 60.148 58.000 -0.094 0.000 1.214 259 F CB -0.322 38.627 39.000 -0.085 0.000 0.978 259 F HN 0.128 nan 8.300 nan 0.000 0.474 260 R N 0.408 120.846 120.500 -0.104 0.000 2.113 260 R HA -0.222 4.134 4.340 0.026 0.000 0.244 260 R C 2.498 178.612 176.300 -0.309 0.000 1.142 260 R CA 1.690 57.542 56.100 -0.413 0.000 0.953 260 R CB -1.112 28.828 30.300 -0.600 0.000 0.860 260 R HN 0.456 nan 8.270 nan 0.000 0.438 261 A N 0.559 123.261 122.820 -0.197 0.000 1.877 261 A HA -0.100 4.236 4.320 0.026 0.000 0.216 261 A C 2.443 179.923 177.584 -0.172 0.000 1.186 261 A CA 1.840 53.796 52.037 -0.135 0.000 0.620 261 A CB -1.299 17.680 19.000 -0.036 0.000 0.822 261 A HN 0.495 nan 8.150 nan 0.000 0.443 262 G N -1.323 107.349 108.800 -0.212 0.000 2.418 262 G HA2 -0.215 3.761 3.960 0.026 0.000 0.217 262 G HA3 -0.215 3.761 3.960 0.026 0.000 0.217 262 G C 1.489 176.231 174.900 -0.263 0.000 1.158 262 G CA 1.156 46.116 45.100 -0.235 0.000 0.771 262 G HN 0.518 nan 8.290 nan 0.000 0.545 263 F N 1.219 120.850 119.950 -0.531 0.000 2.102 263 F HA 0.034 4.571 4.527 0.018 0.000 0.298 263 F C 2.393 178.009 175.800 -0.306 0.000 1.105 263 F CA 1.259 58.961 58.000 -0.497 0.000 1.239 263 F CB -0.172 38.405 39.000 -0.704 0.000 0.991 263 F HN 0.045 nan 8.300 nan 0.000 0.474 264 L N -0.553 120.493 121.223 -0.296 0.000 2.093 264 L HA -0.183 4.172 4.340 0.026 0.000 0.208 264 L C 2.351 179.056 176.870 -0.275 0.000 1.085 264 L CA 1.583 56.231 54.840 -0.320 0.000 0.755 264 L CB -1.218 40.746 42.059 -0.158 0.000 0.904 264 L HN 0.135 nan 8.230 nan 0.000 0.435 265 T N -0.085 114.331 114.554 -0.230 0.000 2.684 265 T HA -0.170 4.196 4.350 0.026 0.000 0.267 265 T C 1.876 176.446 174.700 -0.217 0.000 1.036 265 T CA 1.518 63.499 62.100 -0.197 0.000 1.148 265 T CB -0.665 68.087 68.868 -0.193 0.000 0.863 265 T HN 0.568 nan 8.240 nan 0.000 0.436 266 G N 1.894 110.533 108.800 -0.269 0.000 2.446 266 G HA2 -0.257 3.719 3.960 0.026 0.000 0.217 266 G HA3 -0.257 3.719 3.960 0.026 0.000 0.217 266 G C 1.783 176.510 174.900 -0.288 0.000 1.168 266 G CA 0.432 45.373 45.100 -0.265 0.000 0.771 266 G HN 0.293 nan 8.290 nan 0.000 0.551 267 R N 0.515 120.762 120.500 -0.423 0.000 2.096 267 R HA -0.007 4.348 4.340 0.026 0.000 0.235 267 R C 2.831 179.025 176.300 -0.176 0.000 1.127 267 R CA 1.221 57.115 56.100 -0.344 0.000 0.968 267 R CB -1.247 28.779 30.300 -0.456 0.000 0.861 267 R HN 0.404 nan 8.270 nan 0.000 0.440 268 S N 0.370 115.974 115.700 -0.159 0.000 2.442 268 S HA -0.028 4.458 4.470 0.026 0.000 0.236 268 S C 1.508 176.057 174.600 -0.085 0.000 1.007 268 S CA 1.016 59.158 58.200 -0.095 0.000 0.965 268 S CB 0.022 63.169 63.200 -0.089 0.000 0.773 268 S HN 0.415 nan 8.310 nan 0.000 0.504 269 A N -0.463 122.294 122.820 -0.105 0.000 2.379 269 A HA 0.559 4.894 4.320 0.026 0.000 0.236 269 A C 1.470 179.010 177.584 -0.073 0.000 1.272 269 A CA 0.584 52.572 52.037 -0.083 0.000 0.886 269 A CB -0.870 18.077 19.000 -0.088 0.000 0.962 269 A HN 1.147 nan 8.150 nan 0.000 0.504 270 G N -1.231 107.523 108.800 -0.078 0.000 2.159 270 G HA2 -0.207 3.769 3.960 0.026 0.000 0.256 270 G HA3 -0.207 3.769 3.960 0.026 0.000 0.256 270 G C -0.022 174.836 174.900 -0.070 0.000 0.977 270 G CA 0.316 45.378 45.100 -0.063 0.000 0.652 270 G HN 0.379 nan 8.290 nan 0.000 0.531 271 L N 1.372 122.537 121.223 -0.097 0.000 2.439 271 L HA 0.576 4.932 4.340 0.026 0.000 0.269 271 L C 1.662 178.473 176.870 -0.100 0.000 1.179 271 L CA 0.921 55.700 54.840 -0.101 0.000 0.828 271 L CB 0.317 42.300 42.059 -0.126 0.000 1.106 271 L HN 0.282 nan 8.230 nan 0.000 0.467 272 G N 2.231 110.990 108.800 -0.069 0.000 2.684 272 G HA2 0.238 4.213 3.960 0.026 0.000 0.255 272 G HA3 0.238 4.213 3.960 0.026 0.000 0.255 272 G C 1.038 175.917 174.900 -0.035 0.000 1.219 272 G CA -0.549 44.527 45.100 -0.041 0.000 0.901 272 G HN 0.675 nan 8.290 nan 0.000 0.548 273 L N -0.768 120.473 121.223 0.030 0.000 2.046 273 L HA -0.103 4.252 4.340 0.026 0.000 0.208 273 L C 2.803 179.761 176.870 0.147 0.000 1.077 273 L CA 1.842 56.768 54.840 0.143 0.000 0.747 273 L CB -0.314 41.851 42.059 0.176 0.000 0.896 273 L HN 0.824 nan 8.230 nan 0.000 0.432 274 E N 0.062 120.295 120.200 0.055 0.000 2.051 274 E HA -0.220 4.146 4.350 0.026 0.000 0.192 274 E C 2.404 178.972 176.600 -0.054 0.000 0.991 274 E CA 0.964 57.366 56.400 0.004 0.000 0.799 274 E CB 0.163 29.853 29.700 -0.017 0.000 0.748 274 E HN 0.281 nan 8.360 nan 0.000 0.449 275 R N 0.223 120.681 120.500 -0.070 0.000 2.092 275 R HA -0.013 4.343 4.340 0.026 0.000 0.231 275 R C 2.492 178.733 176.300 -0.098 0.000 1.119 275 R CA 0.999 57.033 56.100 -0.110 0.000 0.970 275 R CB -0.576 29.659 30.300 -0.109 0.000 0.864 275 R HN 0.134 nan 8.270 nan 0.000 0.440 276 S N 1.105 116.754 115.700 -0.085 0.000 2.368 276 S HA -0.079 4.406 4.470 0.026 0.000 0.224 276 S C 2.056 176.686 174.600 0.051 0.000 1.029 276 S CA 1.206 59.321 58.200 -0.142 0.000 0.988 276 S CB -0.132 62.789 63.200 -0.465 0.000 0.838 276 S HN 0.462 nan 8.310 nan 0.000 0.462 277 A N 1.206 124.171 122.820 0.242 0.000 1.969 277 A HA -0.142 4.193 4.320 0.026 0.000 0.218 277 A C 2.076 179.719 177.584 0.098 0.000 1.169 277 A CA 1.231 53.417 52.037 0.249 0.000 0.635 277 A CB -0.501 18.669 19.000 0.283 0.000 0.810 277 A HN 0.539 nan 8.150 nan 0.000 0.445 278 Q N -1.115 118.622 119.800 -0.104 0.000 2.046 278 Q HA -0.120 4.236 4.340 0.026 0.000 0.200 278 Q C 2.095 178.113 176.000 0.029 0.000 0.975 278 Q CA 1.377 57.021 55.803 -0.264 0.000 0.836 278 Q CB -0.330 28.021 28.738 -0.646 0.000 0.896 278 Q HN 0.585 nan 8.270 nan 0.000 0.428 279 L N 0.686 121.904 121.223 -0.009 0.000 2.017 279 L HA -0.074 4.282 4.340 0.026 0.000 0.208 279 L C 2.083 178.937 176.870 -0.027 0.000 1.073 279 L CA 2.376 57.227 54.840 0.017 0.000 0.745 279 L CB -1.147 40.887 42.059 -0.042 0.000 0.894 279 L HN 0.188 nan 8.230 nan 0.000 0.432 280 G N -1.368 107.333 108.800 -0.165 0.000 2.476 280 G HA2 -0.311 3.665 3.960 0.026 0.000 0.218 280 G HA3 -0.311 3.665 3.960 0.026 0.000 0.218 280 G C 1.593 176.522 174.900 0.048 0.000 1.164 280 G CA 1.038 45.906 45.100 -0.386 0.000 0.768 280 G HN 0.498 nan 8.290 nan 0.000 0.560 281 S N 0.067 115.938 115.700 0.285 0.000 2.399 281 S HA -0.089 4.396 4.470 0.026 0.000 0.231 281 S C 2.117 176.841 174.600 0.206 0.000 1.022 281 S CA 1.139 59.551 58.200 0.354 0.000 0.983 281 S CB -0.179 63.250 63.200 0.383 0.000 0.803 281 S HN 0.305 nan 8.310 nan 0.000 0.480 282 L N 1.704 123.032 121.223 0.174 0.000 2.023 282 L HA 0.025 4.381 4.340 0.026 0.000 0.205 282 L C 2.137 179.030 176.870 0.039 0.000 1.073 282 L CA 1.468 56.384 54.840 0.127 0.000 0.745 282 L CB -0.728 41.437 42.059 0.177 0.000 0.900 282 L HN 0.112 nan 8.230 nan 0.000 0.435 283 V N 0.650 120.548 119.914 -0.026 0.000 2.324 283 V HA -0.350 3.786 4.120 0.026 0.000 0.250 283 V C 2.865 178.776 176.094 -0.306 0.000 1.060 283 V CA 1.764 63.894 62.300 -0.284 0.000 1.042 283 V CB -1.837 29.771 31.823 -0.358 0.000 0.650 283 V HN 0.618 nan 8.190 nan 0.000 0.450 284 A N -0.361 122.401 122.820 -0.096 0.000 1.873 284 A HA -0.231 4.105 4.320 0.026 0.000 0.218 284 A C 2.495 180.051 177.584 -0.047 0.000 1.193 284 A CA 2.430 54.451 52.037 -0.027 0.000 0.629 284 A CB -0.957 18.118 19.000 0.126 0.000 0.826 284 A HN 0.350 nan 8.150 nan 0.000 0.447 285 V N -0.029 119.878 119.914 -0.012 0.000 2.427 285 V HA -0.175 3.961 4.120 0.026 0.000 0.248 285 V C 2.434 178.518 176.094 -0.017 0.000 1.051 285 V CA 1.857 64.154 62.300 -0.004 0.000 1.048 285 V CB -0.430 31.404 31.823 0.017 0.000 0.666 285 V HN 0.585 nan 8.190 nan 0.000 0.456 286 L N -0.800 120.395 121.223 -0.047 0.000 2.079 286 L HA -0.174 4.182 4.340 0.026 0.000 0.210 286 L C 2.425 179.280 176.870 -0.025 0.000 1.081 286 L CA 1.444 56.276 54.840 -0.013 0.000 0.752 286 L CB -0.565 41.488 42.059 -0.011 0.000 0.896 286 L HN 0.245 nan 8.230 nan 0.000 0.433 287 V N -0.427 119.381 119.914 -0.178 0.000 2.379 287 V HA -0.246 3.890 4.120 0.026 0.000 0.245 287 V C 2.292 178.390 176.094 0.008 0.000 1.044 287 V CA 1.243 63.490 62.300 -0.088 0.000 1.036 287 V CB -0.271 31.453 31.823 -0.164 0.000 0.664 287 V HN 0.313 nan 8.190 nan 0.000 0.453 288 L N 0.572 121.792 121.223 -0.005 0.000 2.127 288 L HA -0.170 4.186 4.340 0.026 0.000 0.211 288 L C 2.101 178.987 176.870 0.026 0.000 1.089 288 L CA 1.955 56.804 54.840 0.015 0.000 0.757 288 L CB -0.623 41.441 42.059 0.009 0.000 0.899 288 L HN 0.401 nan 8.230 nan 0.000 0.434 289 E N -0.937 119.285 120.200 0.036 0.000 2.489 289 E HA 0.077 4.443 4.350 0.026 0.000 0.193 289 E C 0.242 176.881 176.600 0.065 0.000 1.057 289 E CA 0.372 56.800 56.400 0.046 0.000 0.866 289 E CB 0.105 29.834 29.700 0.049 0.000 0.916 289 E HN 0.582 nan 8.360 nan 0.000 0.500 290 S N -0.348 115.400 115.700 0.079 0.000 2.600 290 S HA 0.448 4.934 4.470 0.026 0.000 0.300 290 S C -0.099 174.521 174.600 0.033 0.000 1.087 290 S CA -1.016 57.236 58.200 0.087 0.000 0.965 290 S CB 1.952 65.252 63.200 0.166 0.000 1.089 290 S HN -0.167 nan 8.310 nan 0.000 0.496 291 T N 1.878 116.426 114.554 -0.009 0.000 2.817 291 T HA 0.696 5.062 4.350 0.026 0.000 0.293 291 T C 0.681 175.146 174.700 -0.392 0.000 0.964 291 T CA 0.564 62.599 62.100 -0.109 0.000 1.085 291 T CB 0.306 69.161 68.868 -0.023 0.000 0.921 291 T HN 1.600 nan 8.240 nan 0.000 0.502 292 G N 2.339 110.859 108.800 -0.467 0.000 2.710 292 G HA2 -0.146 3.830 3.960 0.026 0.000 0.668 292 G HA3 -0.146 3.830 3.960 0.026 0.000 0.668 292 G C 0.562 175.402 174.900 -0.101 0.000 1.320 292 G CA -0.076 44.687 45.100 -0.561 0.000 0.860 292 G HN 1.041 nan 8.290 nan 0.000 0.538 293 T N -3.555 111.003 114.554 0.005 0.000 2.990 293 T HA 0.329 4.695 4.350 0.026 0.000 0.250 293 T C 1.303 176.187 174.700 0.308 0.000 1.041 293 T CA 1.440 63.631 62.100 0.153 0.000 1.010 293 T CB 0.422 69.378 68.868 0.146 0.000 1.003 293 T HN 0.631 nan 8.240 nan 0.000 0.499 294 Q N 0.234 120.113 119.800 0.132 0.000 2.089 294 Q HA 0.240 4.595 4.340 0.026 0.000 0.248 294 Q C 0.025 175.995 176.000 -0.050 0.000 0.828 294 Q CA -0.086 55.621 55.803 -0.159 0.000 1.102 294 Q CB 0.912 29.269 28.738 -0.635 0.000 1.221 294 Q HN 0.527 nan 8.270 nan 0.000 0.455 295 E N 0.819 121.123 120.200 0.173 0.000 2.569 295 E HA 0.050 4.416 4.350 0.026 0.000 0.205 295 E C -0.166 176.596 176.600 0.270 0.000 1.006 295 E CA -0.173 56.334 56.400 0.178 0.000 0.985 295 E CB 0.484 30.236 29.700 0.088 0.000 1.060 295 E HN 0.287 nan 8.360 nan 0.000 0.460 296 W N 0.848 122.294 121.300 0.244 0.000 2.481 296 W HA 0.577 5.255 4.660 0.029 0.000 0.369 296 W C -0.231 176.450 176.519 0.270 0.000 1.235 296 W CA -0.750 56.732 57.345 0.228 0.000 1.344 296 W CB 0.226 29.816 29.460 0.216 0.000 1.360 296 W HN -0.247 nan 8.180 nan 0.000 0.658 297 Q N 0.053 120.108 119.800 0.426 0.000 2.496 297 Q HA 0.400 4.756 4.340 0.026 0.000 0.286 297 Q C -1.409 174.852 176.000 0.435 0.000 1.103 297 Q CA -0.779 55.159 55.803 0.225 0.000 0.813 297 Q CB 3.321 32.152 28.738 0.155 0.000 1.444 297 Q HN 0.575 nan 8.270 nan 0.000 0.443 298 W N 1.332 122.676 121.300 0.075 0.000 2.761 298 W HA 0.403 5.077 4.660 0.024 0.000 0.340 298 W C -1.372 175.181 176.519 0.057 0.000 1.072 298 W CA -0.258 57.151 57.345 0.107 0.000 1.215 298 W CB 1.897 31.395 29.460 0.063 0.000 1.420 298 W HN 0.730 nan 8.180 nan 0.000 0.519 299 D N 3.064 122.994 120.400 -0.784 0.000 3.491 299 D HA 0.004 4.660 4.640 0.026 0.000 0.240 299 D C 0.700 176.577 176.300 -0.705 0.000 1.487 299 D CA 0.008 53.708 54.000 -0.501 0.000 0.936 299 D CB -1.046 39.611 40.800 -0.237 0.000 1.451 299 D HN 0.429 nan 8.370 nan 0.000 0.678 300 Y N 0.375 120.214 120.300 -0.767 0.000 2.321 300 Y HA -0.117 4.449 4.550 0.026 0.000 0.281 300 Y C 2.009 177.746 175.900 -0.270 0.000 1.200 300 Y CA 3.069 60.882 58.100 -0.478 0.000 1.269 300 Y CB -1.295 37.124 38.460 -0.068 0.000 0.972 300 Y HN 0.577 nan 8.280 nan 0.000 0.550 301 E N 0.092 120.161 120.200 -0.217 0.000 2.028 301 E HA 0.058 4.424 4.350 0.026 0.000 0.190 301 E C 2.554 179.068 176.600 -0.143 0.000 0.984 301 E CA 1.699 58.017 56.400 -0.136 0.000 0.800 301 E CB -1.211 28.432 29.700 -0.095 0.000 0.758 301 E HN 1.291 nan 8.360 nan 0.000 0.448 302 A N 0.737 123.450 122.820 -0.179 0.000 2.015 302 A HA 0.318 4.654 4.320 0.026 0.000 0.219 302 A C 2.735 180.223 177.584 -0.159 0.000 1.163 302 A CA 2.064 54.015 52.037 -0.144 0.000 0.646 302 A CB -0.557 18.367 19.000 -0.127 0.000 0.806 302 A HN 0.889 nan 8.150 nan 0.000 0.448 303 A N 0.083 122.738 122.820 -0.275 0.000 1.873 303 A HA 0.181 4.517 4.320 0.026 0.000 0.215 303 A C 2.523 180.063 177.584 -0.074 0.000 1.186 303 A CA 1.975 53.871 52.037 -0.234 0.000 0.616 303 A CB -1.084 17.604 19.000 -0.520 0.000 0.823 303 A HN 1.012 nan 8.150 nan 0.000 0.442 304 A N -0.547 122.231 122.820 -0.070 0.000 1.883 304 A HA -0.155 4.181 4.320 0.026 0.000 0.217 304 A C 2.521 180.101 177.584 -0.006 0.000 1.186 304 A CA 2.424 54.455 52.037 -0.011 0.000 0.624 304 A CB -1.132 17.860 19.000 -0.014 0.000 0.822 304 A HN 0.673 nan 8.150 nan 0.000 0.444 305 S N -0.598 115.084 115.700 -0.029 0.000 2.353 305 S HA -0.232 4.254 4.470 0.026 0.000 0.222 305 S C 2.217 176.805 174.600 -0.021 0.000 1.035 305 S CA 1.694 59.880 58.200 -0.023 0.000 1.025 305 S CB -0.376 62.803 63.200 -0.035 0.000 0.902 305 S HN 0.605 nan 8.310 nan 0.000 0.440 306 R N 0.062 120.546 120.500 -0.027 0.000 2.075 306 R HA 0.067 4.423 4.340 0.026 0.000 0.232 306 R C 2.465 178.747 176.300 -0.029 0.000 1.126 306 R CA 1.470 57.552 56.100 -0.031 0.000 0.963 306 R CB -0.514 29.771 30.300 -0.024 0.000 0.858 306 R HN 0.430 nan 8.270 nan 0.000 0.435 307 L N 0.072 121.311 121.223 0.027 0.000 2.046 307 L HA -0.165 4.191 4.340 0.026 0.000 0.208 307 L C 2.688 179.606 176.870 0.080 0.000 1.077 307 L CA 1.249 56.151 54.840 0.105 0.000 0.747 307 L CB -0.571 41.587 42.059 0.165 0.000 0.896 307 L HN 0.234 nan 8.230 nan 0.000 0.432 308 A N 0.362 123.212 122.820 0.050 0.000 1.865 308 A HA -0.191 4.145 4.320 0.026 0.000 0.217 308 A C 2.395 179.983 177.584 0.006 0.000 1.191 308 A CA 1.939 54.002 52.037 0.043 0.000 0.623 308 A CB -1.449 17.569 19.000 0.031 0.000 0.826 308 A HN 0.452 nan 8.150 nan 0.000 0.444 309 G N -1.165 107.618 108.800 -0.030 0.000 2.462 309 G HA2 0.041 4.016 3.960 0.026 0.000 0.220 309 G HA3 0.041 4.016 3.960 0.026 0.000 0.220 309 G C 1.495 176.329 174.900 -0.110 0.000 1.121 309 G CA 1.480 46.547 45.100 -0.055 0.000 0.758 309 G HN 0.880 nan 8.290 nan 0.000 0.559 310 A N -1.067 121.621 122.820 -0.220 0.000 2.014 310 A HA 0.468 4.804 4.320 0.026 0.000 0.210 310 A C 1.665 178.988 177.584 -0.435 0.000 1.188 310 A CA 0.652 52.420 52.037 -0.449 0.000 0.731 310 A CB 0.196 18.711 19.000 -0.809 0.000 0.858 310 A HN 0.306 nan 8.150 nan 0.000 0.464 311 Y N -0.886 119.436 120.300 0.038 0.000 2.563 311 Y HA 0.454 5.023 4.550 0.031 0.000 0.250 311 Y C 1.148 177.078 175.900 0.049 0.000 1.126 311 Y CA -0.376 57.750 58.100 0.043 0.000 1.231 311 Y CB 0.214 38.698 38.460 0.040 0.000 1.288 311 Y HN 0.471 nan 8.280 nan 0.000 0.537 312 G N 0.754 109.645 108.800 0.153 0.000 2.690 312 G HA2 -0.199 3.777 3.960 0.026 0.000 0.686 312 G HA3 -0.199 3.777 3.960 0.026 0.000 0.686 312 G C 0.305 175.283 174.900 0.129 0.000 1.277 312 G CA -0.314 44.860 45.100 0.124 0.000 0.799 312 G HN 0.093 nan 8.290 nan 0.000 0.613 313 E N -0.631 119.635 120.200 0.110 0.000 2.427 313 E HA -0.068 4.298 4.350 0.026 0.000 0.196 313 E C 1.690 178.374 176.600 0.139 0.000 1.028 313 E CA 0.826 57.287 56.400 0.101 0.000 0.864 313 E CB -0.069 29.675 29.700 0.073 0.000 0.813 313 E HN 0.704 nan 8.360 nan 0.000 0.514 314 H N -0.195 118.906 119.070 0.051 0.000 2.307 314 H HA -0.050 4.516 4.556 0.018 0.000 0.303 314 H C 1.906 177.263 175.328 0.048 0.000 1.073 314 H CA 1.251 57.324 56.048 0.043 0.000 1.338 314 H CB 0.360 30.145 29.762 0.038 0.000 1.389 314 H HN 0.155 nan 8.280 nan 0.000 0.503 315 A N 1.609 124.406 122.820 -0.038 0.000 1.873 315 A HA -0.239 4.096 4.320 0.026 0.000 0.218 315 A C 2.679 180.251 177.584 -0.019 0.000 1.193 315 A CA 2.268 54.260 52.037 -0.076 0.000 0.629 315 A CB -1.389 17.644 19.000 0.055 0.000 0.826 315 A HN 0.626 nan 8.150 nan 0.000 0.447 316 A N -0.387 122.467 122.820 0.058 0.000 1.892 316 A HA 0.055 4.391 4.320 0.026 0.000 0.218 316 A C 2.551 180.158 177.584 0.037 0.000 1.188 316 A CA 2.722 54.797 52.037 0.064 0.000 0.631 316 A CB -1.172 17.869 19.000 0.069 0.000 0.822 316 A HN 1.250 nan 8.150 nan 0.000 0.447 317 A N -0.612 122.226 122.820 0.031 0.000 1.930 317 A HA -0.099 4.236 4.320 0.026 0.000 0.217 317 A C 1.967 179.554 177.584 0.005 0.000 1.175 317 A CA 2.080 54.136 52.037 0.031 0.000 0.627 317 A CB -0.451 18.584 19.000 0.058 0.000 0.815 317 A HN 0.599 nan 8.150 nan 0.000 0.443 318 E N 0.338 120.507 120.200 -0.051 0.000 2.072 318 E HA -0.127 4.238 4.350 0.026 0.000 0.191 318 E C 1.656 178.229 176.600 -0.044 0.000 0.985 318 E CA 1.514 57.865 56.400 -0.082 0.000 0.801 318 E CB -0.350 29.222 29.700 -0.214 0.000 0.750 318 E HN 0.643 nan 8.360 nan 0.000 0.452 319 I N -0.514 120.040 120.570 -0.026 0.000 2.193 319 I HA -0.195 3.991 4.170 0.026 0.000 0.240 319 I C 2.238 178.384 176.117 0.049 0.000 1.084 319 I CA 0.663 61.967 61.300 0.006 0.000 1.365 319 I CB -0.238 37.781 38.000 0.032 0.000 1.064 319 I HN 0.015 nan 8.210 nan 0.000 0.410 320 V N 1.281 121.238 119.914 0.072 0.000 2.392 320 V HA -0.332 3.804 4.120 0.026 0.000 0.249 320 V C 2.730 178.869 176.094 0.075 0.000 1.059 320 V CA 2.023 64.384 62.300 0.101 0.000 1.051 320 V CB -1.091 30.779 31.823 0.077 0.000 0.658 320 V HN 0.504 nan 8.190 nan 0.000 0.455 321 A N 0.046 122.891 122.820 0.042 0.000 1.883 321 A HA -0.125 4.211 4.320 0.026 0.000 0.217 321 A C 1.612 179.208 177.584 0.021 0.000 1.186 321 A CA 1.812 53.866 52.037 0.029 0.000 0.624 321 A CB -0.590 18.420 19.000 0.017 0.000 0.822 321 A HN 0.452 nan 8.150 nan 0.000 0.444 322 V N 0.456 120.375 119.914 0.008 0.000 2.052 322 V HA 0.476 4.612 4.120 0.026 0.000 0.281 322 V C 0.012 176.099 176.094 -0.012 0.000 1.668 322 V CA 0.332 62.627 62.300 -0.009 0.000 1.621 322 V CB -1.621 30.184 31.823 -0.029 0.000 1.488 322 V HN 0.416 nan 8.190 nan 0.000 0.513 323 L N 0.270 121.498 121.223 0.007 0.000 3.064 323 L HA 0.852 5.208 4.340 0.026 0.000 0.282 323 L C -0.370 176.516 176.870 0.027 0.000 1.045 323 L CA -0.537 54.308 54.840 0.009 0.000 0.986 323 L CB 1.861 43.953 42.059 0.055 0.000 1.571 323 L HN 0.342 nan 8.230 nan 0.000 0.377 324 A N 0.000 122.840 122.820 0.033 0.000 2.254 324 A HA 0.000 4.336 4.320 0.026 0.000 0.244 324 A CA 0.000 52.075 52.037 0.064 0.000 0.836 324 A CB 0.000 19.013 19.000 0.022 0.000 0.831 324 A HN 0.000 nan 8.150 nan 0.000 0.486