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 3hec_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGXXX XXSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFXXXXX XXXXXXXXXA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.377 176.300 0.128 0.000 0.893 5 R CA 0.000 56.175 56.100 0.125 0.000 0.921 5 R CB 0.000 30.385 30.300 0.141 0.000 0.687 6 P HA 0.117 nan 4.420 nan 0.000 0.271 6 P C -0.521 176.834 177.300 0.092 0.000 1.244 6 P CA -0.217 62.886 63.100 0.005 0.000 0.793 6 P CB 0.615 32.211 31.700 -0.174 0.000 0.984 7 T N -1.791 112.776 114.554 0.021 0.000 2.875 7 T HA 0.529 4.989 4.350 0.182 0.000 0.284 7 T C -0.257 174.490 174.700 0.079 0.000 0.995 7 T CA -0.527 61.654 62.100 0.134 0.000 1.060 7 T CB 0.151 69.083 68.868 0.106 0.000 0.967 7 T HN 0.134 nan 8.240 nan 0.000 0.476 8 F N 1.940 121.917 119.950 0.044 0.000 2.461 8 F HA 0.718 5.354 4.527 0.182 0.000 0.332 8 F C -0.173 175.718 175.800 0.152 0.000 1.073 8 F CA -0.789 57.233 58.000 0.036 0.000 1.017 8 F CB 1.448 40.447 39.000 -0.003 0.000 1.301 8 F HN 0.829 nan 8.300 nan 0.000 0.492 9 Y N -0.997 119.426 120.300 0.205 0.000 2.558 9 Y HA 0.586 5.246 4.550 0.183 0.000 0.333 9 Y C -1.276 174.721 175.900 0.161 0.000 1.125 9 Y CA -1.554 56.628 58.100 0.138 0.000 1.039 9 Y CB 1.045 39.545 38.460 0.066 0.000 1.331 9 Y HN 0.525 nan 8.280 nan 0.000 0.456 10 R N 2.675 123.340 120.500 0.276 0.000 2.598 10 R HA 0.572 5.022 4.340 0.182 0.000 0.279 10 R C -1.492 174.960 176.300 0.252 0.000 0.984 10 R CA -0.713 55.504 56.100 0.196 0.000 0.999 10 R CB 2.006 32.406 30.300 0.166 0.000 1.114 10 R HN 1.038 nan 8.270 nan 0.000 0.493 11 Q N 1.495 121.429 119.800 0.222 0.000 2.378 11 Q HA 0.122 4.571 4.340 0.182 0.000 0.262 11 Q C -1.706 174.437 176.000 0.237 0.000 0.978 11 Q CA -0.473 55.466 55.803 0.226 0.000 0.918 11 Q CB 1.926 30.808 28.738 0.239 0.000 1.415 11 Q HN 0.501 nan 8.270 nan 0.000 0.409 12 E N 3.499 123.809 120.200 0.184 0.000 2.146 12 E HA 0.353 4.813 4.350 0.182 0.000 0.282 12 E C -1.433 175.270 176.600 0.171 0.000 0.989 12 E CA -0.415 56.097 56.400 0.186 0.000 0.799 12 E CB 0.967 30.744 29.700 0.127 0.000 1.088 12 E HN 0.408 nan 8.360 nan 0.000 0.397 13 L N 4.074 125.444 121.223 0.245 0.000 2.386 13 L HA 0.260 4.709 4.340 0.182 0.000 0.271 13 L C 0.062 177.036 176.870 0.173 0.000 0.993 13 L CA -0.506 54.419 54.840 0.141 0.000 0.819 13 L CB 1.545 43.564 42.059 -0.066 0.000 1.294 13 L HN 0.482 nan 8.230 nan 0.000 0.414 14 N N 3.941 122.699 118.700 0.096 0.000 2.745 14 N HA -0.254 4.595 4.740 0.182 0.000 0.271 14 N C -0.431 175.145 175.510 0.110 0.000 0.960 14 N CA 1.047 54.151 53.050 0.090 0.000 0.833 14 N CB -0.638 37.898 38.487 0.082 0.000 0.919 14 N HN 0.610 nan 8.380 nan 0.000 0.566 15 K N -1.707 118.755 120.400 0.104 0.000 3.372 15 K HA -0.183 4.247 4.320 0.182 0.000 0.272 15 K C -0.910 175.751 176.600 0.102 0.000 1.037 15 K CA 1.034 57.375 56.287 0.090 0.000 0.777 15 K CB -1.420 31.116 32.500 0.061 0.000 1.347 15 K HN 0.448 nan 8.250 nan 0.000 0.460 16 T N 0.495 115.140 114.554 0.151 0.000 3.393 16 T HA 0.245 4.705 4.350 0.182 0.000 0.359 16 T C -0.790 174.036 174.700 0.211 0.000 1.380 16 T CA -0.874 61.311 62.100 0.142 0.000 1.132 16 T CB 1.594 70.575 68.868 0.188 0.000 1.284 16 T HN 0.340 nan 8.240 nan 0.000 0.477 17 I N 2.181 122.803 120.570 0.087 0.000 2.337 17 I HA 0.477 4.757 4.170 0.182 0.000 0.291 17 I C -1.458 174.713 176.117 0.090 0.000 1.046 17 I CA -0.372 61.007 61.300 0.132 0.000 1.324 17 I CB 0.149 38.201 38.000 0.086 0.000 1.409 17 I HN 0.688 nan 8.210 nan 0.000 0.494 18 W N 7.270 128.643 121.300 0.122 0.000 2.391 18 W HA 0.487 5.256 4.660 0.181 0.000 0.311 18 W C -0.284 176.284 176.519 0.080 0.000 1.087 18 W CA -0.427 57.022 57.345 0.172 0.000 1.209 18 W CB 1.067 30.598 29.460 0.118 0.000 1.273 18 W HN 0.507 nan 8.180 nan 0.000 0.482 19 E N 2.032 122.391 120.200 0.264 0.000 2.241 19 E HA 0.624 5.083 4.350 0.182 0.000 0.263 19 E C -1.136 175.479 176.600 0.026 0.000 0.882 19 E CA -1.083 55.380 56.400 0.105 0.000 0.769 19 E CB 1.717 31.518 29.700 0.170 0.000 1.185 19 E HN 0.240 nan 8.360 nan 0.000 0.415 20 V N -0.942 118.842 119.914 -0.216 0.000 3.078 20 V HA 0.649 4.878 4.120 0.182 0.000 0.311 20 V C -2.928 172.677 176.094 -0.815 0.000 1.138 20 V CA -3.044 58.969 62.300 -0.478 0.000 1.007 20 V CB 1.642 33.246 31.823 -0.366 0.000 1.045 20 V HN 0.493 nan 8.190 nan 0.000 0.432 21 P HA 0.129 nan 4.420 nan 0.000 0.266 21 P C 0.665 177.766 177.300 -0.332 0.000 1.195 21 P CA 0.315 62.816 63.100 -0.999 0.000 0.768 21 P CB 0.332 31.455 31.700 -0.961 0.000 0.838 22 E N 3.744 123.895 120.200 -0.081 0.000 2.333 22 E HA -0.244 4.216 4.350 0.182 0.000 0.198 22 E C 1.741 178.305 176.600 -0.061 0.000 1.007 22 E CA 0.402 56.884 56.400 0.137 0.000 0.845 22 E CB -0.406 29.309 29.700 0.025 0.000 0.766 22 E HN 0.344 nan 8.360 nan 0.000 0.507 23 R N 0.910 121.243 120.500 -0.280 0.000 2.113 23 R HA -0.174 4.276 4.340 0.182 0.000 0.244 23 R C 0.033 176.011 176.300 -0.536 0.000 1.142 23 R CA 1.338 57.152 56.100 -0.475 0.000 0.953 23 R CB -0.294 29.581 30.300 -0.710 0.000 0.860 23 R HN 0.246 nan 8.270 nan 0.000 0.438 24 Y N 1.508 121.771 120.300 -0.062 0.000 2.404 24 Y HA 0.192 4.852 4.550 0.183 0.000 0.344 24 Y C 0.350 176.339 175.900 0.147 0.000 0.995 24 Y CA -0.600 57.506 58.100 0.009 0.000 1.201 24 Y CB 0.904 39.342 38.460 -0.037 0.000 1.151 24 Y HN 0.061 nan 8.280 nan 0.000 0.517 25 Q N 1.490 121.453 119.800 0.271 0.000 2.359 25 Q HA 0.308 4.757 4.340 0.182 0.000 0.275 25 Q C -0.249 175.877 176.000 0.211 0.000 1.082 25 Q CA -1.243 54.699 55.803 0.231 0.000 0.849 25 Q CB 1.530 30.368 28.738 0.167 0.000 1.377 25 Q HN 0.788 nan 8.270 nan 0.000 0.452 26 N N -0.067 118.708 118.700 0.125 0.000 2.696 26 N HA -0.228 4.622 4.740 0.182 0.000 0.256 26 N C -0.982 174.562 175.510 0.057 0.000 1.031 26 N CA -0.148 52.943 53.050 0.067 0.000 0.730 26 N CB -1.063 37.443 38.487 0.031 0.000 0.894 26 N HN 0.212 nan 8.380 nan 0.000 0.544 27 L N 1.135 122.383 121.223 0.041 0.000 2.410 27 L HA 0.257 4.706 4.340 0.182 0.000 0.273 27 L C 0.604 177.404 176.870 -0.116 0.000 1.152 27 L CA 0.529 55.327 54.840 -0.070 0.000 0.855 27 L CB 0.955 42.913 42.059 -0.168 0.000 1.129 27 L HN 0.393 nan 8.230 nan 0.000 0.463 28 S N 3.400 119.020 115.700 -0.133 0.000 2.571 28 S HA 0.748 5.327 4.470 0.182 0.000 0.284 28 S C -2.908 171.603 174.600 -0.148 0.000 1.128 28 S CA -1.654 56.472 58.200 -0.123 0.000 0.970 28 S CB 1.920 65.085 63.200 -0.060 0.000 1.039 28 S HN 0.273 nan 8.310 nan 0.000 0.485 29 P HA 0.275 nan 4.420 nan 0.000 0.282 29 P C 0.296 177.563 177.300 -0.055 0.000 1.274 29 P CA -0.455 62.566 63.100 -0.131 0.000 0.770 29 P CB 1.372 33.017 31.700 -0.092 0.000 0.867 30 V N 2.647 122.537 119.914 -0.040 0.000 3.565 30 V HA 0.460 4.689 4.120 0.182 0.000 0.260 30 V C 0.681 176.794 176.094 0.031 0.000 1.231 30 V CA 1.342 63.642 62.300 -0.000 0.000 1.100 30 V CB -0.343 31.480 31.823 0.001 0.000 0.807 30 V HN 0.880 nan 8.190 nan 0.000 0.454 38 V N 2.064 122.125 119.914 0.245 0.000 2.525 38 V HA 0.559 4.788 4.120 0.182 0.000 0.299 38 V C 0.095 176.191 176.094 0.003 0.000 1.034 38 V CA -0.564 61.824 62.300 0.147 0.000 0.863 38 V CB 1.382 33.175 31.823 -0.050 0.000 0.999 38 V HN 1.038 nan 8.190 nan 0.000 0.423 39 C N 3.433 122.651 119.300 -0.137 0.000 2.397 39 C HA 0.877 5.447 4.460 0.182 0.000 0.343 39 C C 0.910 175.820 174.990 -0.134 0.000 1.188 39 C CA -0.692 58.159 59.018 -0.278 0.000 1.992 39 C CB 1.269 28.640 27.740 -0.616 0.000 2.358 39 C HN 0.996 nan 8.230 nan 0.000 0.518 40 A N 1.620 124.382 122.820 -0.098 0.000 2.327 40 A HA 0.822 5.251 4.320 0.182 0.000 0.283 40 A C -0.047 177.527 177.584 -0.017 0.000 1.127 40 A CA 0.028 52.044 52.037 -0.034 0.000 0.810 40 A CB 0.355 19.352 19.000 -0.006 0.000 1.066 40 A HN 1.518 nan 8.150 nan 0.000 0.492 41 A N 0.838 123.686 122.820 0.047 0.000 2.609 41 A HA 0.663 5.093 4.320 0.182 0.000 0.291 41 A C -1.339 176.373 177.584 0.212 0.000 1.096 41 A CA -0.474 51.633 52.037 0.118 0.000 0.684 41 A CB 0.845 19.910 19.000 0.109 0.000 1.282 41 A HN 1.494 nan 8.150 nan 0.000 0.412 42 F N 1.791 121.798 119.950 0.094 0.000 2.334 42 F HA 0.470 5.106 4.527 0.182 0.000 0.367 42 F C -0.091 175.768 175.800 0.099 0.000 1.115 42 F CA -0.646 57.400 58.000 0.077 0.000 1.116 42 F CB 0.864 39.885 39.000 0.035 0.000 1.230 42 F HN 0.555 nan 8.300 nan 0.000 0.484 43 D N 4.284 124.510 120.400 -0.291 0.000 2.344 43 D HA 0.036 4.785 4.640 0.182 0.000 0.253 43 D C 1.274 177.180 176.300 -0.657 0.000 1.255 43 D CA 0.228 54.046 54.000 -0.303 0.000 0.894 43 D CB 1.147 41.890 40.800 -0.096 0.000 1.067 43 D HN 0.678 nan 8.370 nan 0.000 0.492 44 T N 1.027 115.296 114.554 -0.475 0.000 3.085 44 T HA -0.105 4.354 4.350 0.182 0.000 0.263 44 T C 1.667 176.223 174.700 -0.239 0.000 1.127 44 T CA 0.595 62.504 62.100 -0.319 0.000 1.103 44 T CB -0.020 68.820 68.868 -0.046 0.000 0.921 44 T HN 0.387 nan 8.240 nan 0.000 0.510 45 K N 1.817 122.058 120.400 -0.263 0.000 2.147 45 K HA -0.102 4.327 4.320 0.182 0.000 0.205 45 K C 1.995 178.509 176.600 -0.142 0.000 1.049 45 K CA 1.722 57.902 56.287 -0.178 0.000 0.936 45 K CB -0.126 32.272 32.500 -0.171 0.000 0.722 45 K HN 0.576 nan 8.250 nan 0.000 0.446 46 T N -5.263 109.177 114.554 -0.190 0.000 3.058 46 T HA 0.235 4.695 4.350 0.182 0.000 0.278 46 T C 1.118 175.713 174.700 -0.174 0.000 0.974 46 T CA 0.339 62.356 62.100 -0.139 0.000 0.893 46 T CB 0.716 69.528 68.868 -0.094 0.000 1.138 46 T HN 0.274 nan 8.240 nan 0.000 0.529 47 G N 1.936 110.522 108.800 -0.357 0.000 2.180 47 G HA2 -0.236 3.833 3.960 0.182 0.000 0.263 47 G HA3 -0.236 3.833 3.960 0.182 0.000 0.263 47 G C -0.042 174.694 174.900 -0.273 0.000 0.989 47 G CA 0.766 45.648 45.100 -0.363 0.000 0.692 47 G HN 0.709 nan 8.290 nan 0.000 0.526 48 L N -0.817 120.232 121.223 -0.290 0.000 2.343 48 L HA 0.619 5.068 4.340 0.182 0.000 0.275 48 L C 1.053 177.879 176.870 -0.075 0.000 1.056 48 L CA -1.147 53.645 54.840 -0.079 0.000 0.804 48 L CB 1.196 43.260 42.059 0.009 0.000 1.203 48 L HN 0.038 nan 8.230 nan 0.000 0.440 49 R N 1.062 121.608 120.500 0.078 0.000 2.390 49 R HA 0.477 4.926 4.340 0.182 0.000 0.291 49 R C -0.602 175.746 176.300 0.079 0.000 1.070 49 R CA -0.268 55.901 56.100 0.114 0.000 1.014 49 R CB 1.210 31.602 30.300 0.153 0.000 1.007 49 R HN 0.548 nan 8.270 nan 0.000 0.466 50 V N -0.208 119.746 119.914 0.067 0.000 3.113 50 V HA 0.918 5.147 4.120 0.182 0.000 0.316 50 V C -0.613 175.485 176.094 0.006 0.000 1.125 50 V CA -1.210 61.108 62.300 0.030 0.000 1.026 50 V CB 1.949 33.781 31.823 0.016 0.000 1.080 50 V HN 0.793 nan 8.190 nan 0.000 0.444 51 A N 1.408 124.213 122.820 -0.025 0.000 2.318 51 A HA 0.840 5.270 4.320 0.182 0.000 0.324 51 A C -0.713 176.836 177.584 -0.058 0.000 1.170 51 A CA -0.656 51.356 52.037 -0.041 0.000 0.810 51 A CB 1.463 20.432 19.000 -0.051 0.000 1.198 51 A HN 1.240 nan 8.150 nan 0.000 0.484 52 V N 3.225 123.126 119.914 -0.022 0.000 2.409 52 V HA 0.366 4.595 4.120 0.182 0.000 0.291 52 V C 0.107 176.318 176.094 0.195 0.000 1.020 52 V CA -0.596 61.740 62.300 0.060 0.000 0.848 52 V CB 1.502 33.393 31.823 0.114 0.000 0.990 52 V HN 0.877 nan 8.190 nan 0.000 0.430 53 K N 4.646 125.093 120.400 0.078 0.000 2.240 53 K HA 0.431 4.860 4.320 0.182 0.000 0.271 53 K C -0.418 176.100 176.600 -0.137 0.000 1.018 53 K CA -0.664 55.632 56.287 0.015 0.000 0.874 53 K CB 1.053 33.484 32.500 -0.115 0.000 1.098 53 K HN 0.631 nan 8.250 nan 0.000 0.458 54 K N 6.478 126.685 120.400 -0.323 0.000 2.263 54 K HA 0.225 4.654 4.320 0.182 0.000 0.272 54 K C -0.469 175.757 176.600 -0.624 0.000 1.033 54 K CA -0.533 55.227 56.287 -0.877 0.000 0.884 54 K CB 0.592 32.184 32.500 -1.515 0.000 1.107 54 K HN 0.584 nan 8.250 nan 0.000 0.460 55 L N 4.063 124.934 121.223 -0.587 0.000 2.462 55 L HA 0.034 4.483 4.340 0.182 0.000 0.272 55 L C 0.581 177.184 176.870 -0.446 0.000 1.166 55 L CA -0.217 54.351 54.840 -0.453 0.000 0.880 55 L CB 0.764 42.552 42.059 -0.452 0.000 1.142 55 L HN 0.748 nan 8.230 nan 0.000 0.473 56 S N 4.626 120.124 115.700 -0.338 0.000 2.531 56 S HA 0.197 4.777 4.470 0.182 0.000 0.279 56 S C 0.528 174.991 174.600 -0.229 0.000 1.305 56 S CA -0.805 57.236 58.200 -0.265 0.000 1.058 56 S CB 0.658 63.753 63.200 -0.175 0.000 0.899 56 S HN 0.711 nan 8.310 nan 0.000 0.493 57 R N 1.019 121.404 120.500 -0.193 0.000 3.092 57 R HA -0.112 4.337 4.340 0.182 0.000 0.245 57 R C -1.974 174.250 176.300 -0.126 0.000 0.881 57 R CA 0.617 56.652 56.100 -0.108 0.000 0.614 57 R CB -1.988 28.308 30.300 -0.006 0.000 1.128 57 R HN 0.657 nan 8.270 nan 0.000 0.483 58 P HA -0.152 nan 4.420 nan 0.000 0.217 58 P C 0.505 177.389 177.300 -0.694 0.000 1.150 58 P CA 1.434 64.093 63.100 -0.735 0.000 0.832 58 P CB 0.048 30.995 31.700 -1.256 0.000 0.787 59 F N -0.704 119.205 119.950 -0.069 0.000 2.855 59 F HA 0.373 5.009 4.527 0.182 0.000 0.317 59 F C 2.165 177.942 175.800 -0.037 0.000 1.169 59 F CA -0.641 57.336 58.000 -0.039 0.000 1.299 59 F CB -0.528 38.425 39.000 -0.078 0.000 0.962 59 F HN -0.126 nan 8.300 nan 0.000 0.506 60 Q N 0.784 120.614 119.800 0.050 0.000 2.137 60 Q HA -0.018 4.432 4.340 0.182 0.000 0.198 60 Q C 0.541 176.490 176.000 -0.085 0.000 0.960 60 Q CA 1.117 56.887 55.803 -0.055 0.000 0.847 60 Q CB 0.438 29.077 28.738 -0.166 0.000 0.915 60 Q HN 0.471 nan 8.270 nan 0.000 0.448 61 S N -2.219 113.420 115.700 -0.103 0.000 2.661 61 S HA 0.351 4.931 4.470 0.182 0.000 0.285 61 S C 0.847 175.484 174.600 0.061 0.000 1.138 61 S CA -0.816 57.352 58.200 -0.053 0.000 0.855 61 S CB 0.488 63.598 63.200 -0.150 0.000 1.136 61 S HN 0.213 nan 8.310 nan 0.000 0.484 62 I N 0.813 121.436 120.570 0.088 0.000 2.194 62 I HA -0.212 4.068 4.170 0.182 0.000 0.246 62 I C 2.117 178.274 176.117 0.066 0.000 1.093 62 I CA 1.571 62.964 61.300 0.155 0.000 1.355 62 I CB -0.443 37.666 38.000 0.181 0.000 1.046 62 I HN 0.631 nan 8.210 nan 0.000 0.413 63 I N -0.153 120.449 120.570 0.054 0.000 2.127 63 I HA -0.341 3.939 4.170 0.182 0.000 0.241 63 I C 2.604 178.751 176.117 0.050 0.000 1.075 63 I CA 1.519 62.840 61.300 0.036 0.000 1.334 63 I CB -0.629 37.411 38.000 0.067 0.000 1.040 63 I HN 0.254 nan 8.210 nan 0.000 0.405 64 H N 0.622 119.642 119.070 -0.083 0.000 2.390 64 H HA -0.165 4.500 4.556 0.181 0.000 0.298 64 H C 2.211 177.460 175.328 -0.130 0.000 1.106 64 H CA 1.548 57.527 56.048 -0.116 0.000 1.297 64 H CB -0.471 29.224 29.762 -0.112 0.000 1.375 64 H HN 0.384 nan 8.280 nan 0.000 0.509 65 A N 0.586 123.454 122.820 0.080 0.000 1.854 65 A HA -0.162 4.267 4.320 0.182 0.000 0.214 65 A C 2.283 179.769 177.584 -0.163 0.000 1.192 65 A CA 1.553 53.684 52.037 0.156 0.000 0.611 65 A CB -0.450 18.776 19.000 0.378 0.000 0.832 65 A HN 0.359 nan 8.150 nan 0.000 0.442 66 K N -0.464 119.538 120.400 -0.665 0.000 2.059 66 K HA -0.217 4.212 4.320 0.182 0.000 0.212 66 K C 2.330 178.700 176.600 -0.382 0.000 1.050 66 K CA 1.878 57.555 56.287 -1.017 0.000 0.927 66 K CB -0.171 31.727 32.500 -1.003 0.000 0.714 66 K HN 0.427 nan 8.250 nan 0.000 0.447 67 R N -0.458 119.901 120.500 -0.234 0.000 2.081 67 R HA -0.084 4.365 4.340 0.182 0.000 0.235 67 R C 2.384 178.590 176.300 -0.158 0.000 1.131 67 R CA 1.839 57.843 56.100 -0.160 0.000 0.960 67 R CB -0.427 29.761 30.300 -0.188 0.000 0.856 67 R HN 0.244 nan 8.270 nan 0.000 0.436 68 T N 0.321 114.770 114.554 -0.175 0.000 2.607 68 T HA -0.262 4.197 4.350 0.182 0.000 0.267 68 T C 1.486 176.154 174.700 -0.053 0.000 1.049 68 T CA 1.797 63.799 62.100 -0.164 0.000 1.162 68 T CB -0.511 68.209 68.868 -0.246 0.000 0.863 68 T HN 0.347 nan 8.240 nan 0.000 0.424 69 Y N 2.020 122.252 120.300 -0.113 0.000 2.128 69 Y HA -0.189 4.469 4.550 0.181 0.000 0.284 69 Y C 2.788 178.537 175.900 -0.252 0.000 1.154 69 Y CA 1.872 59.897 58.100 -0.125 0.000 1.149 69 Y CB -0.151 38.242 38.460 -0.112 0.000 0.976 69 Y HN -0.002 nan 8.280 nan 0.000 0.505 70 R N 0.602 120.961 120.500 -0.234 0.000 2.081 70 R HA -0.244 4.205 4.340 0.182 0.000 0.235 70 R C 2.235 178.486 176.300 -0.081 0.000 1.131 70 R CA 2.054 58.080 56.100 -0.124 0.000 0.960 70 R CB -0.436 29.975 30.300 0.186 0.000 0.856 70 R HN 0.566 nan 8.270 nan 0.000 0.436 71 E N 0.339 120.476 120.200 -0.106 0.000 2.152 71 E HA -0.134 4.325 4.350 0.182 0.000 0.192 71 E C 2.101 178.632 176.600 -0.114 0.000 0.983 71 E CA 0.593 56.937 56.400 -0.094 0.000 0.818 71 E CB -0.037 29.593 29.700 -0.118 0.000 0.758 71 E HN 0.396 nan 8.360 nan 0.000 0.467 72 L N 0.471 121.596 121.223 -0.163 0.000 1.994 72 L HA -0.181 4.268 4.340 0.182 0.000 0.208 72 L C 2.627 179.420 176.870 -0.129 0.000 1.071 72 L CA 1.194 55.945 54.840 -0.149 0.000 0.745 72 L CB -0.269 41.709 42.059 -0.135 0.000 0.892 72 L HN 0.192 nan 8.230 nan 0.000 0.431 73 R N -0.420 119.939 120.500 -0.235 0.000 2.091 73 R HA -0.200 4.250 4.340 0.182 0.000 0.238 73 R C 2.031 178.376 176.300 0.075 0.000 1.136 73 R CA 1.194 57.238 56.100 -0.094 0.000 0.959 73 R CB -1.113 29.072 30.300 -0.193 0.000 0.856 73 R HN 0.272 nan 8.270 nan 0.000 0.437 74 L N 0.676 121.922 121.223 0.038 0.000 1.994 74 L HA -0.106 4.344 4.340 0.182 0.000 0.208 74 L C 2.268 179.135 176.870 -0.005 0.000 1.071 74 L CA 1.440 56.272 54.840 -0.012 0.000 0.745 74 L CB -0.858 41.209 42.059 0.013 0.000 0.892 74 L HN 0.044 nan 8.230 nan 0.000 0.431 75 L N -0.604 120.616 121.223 -0.005 0.000 2.083 75 L HA -0.209 4.241 4.340 0.182 0.000 0.209 75 L C 2.406 179.317 176.870 0.069 0.000 1.083 75 L CA 1.586 56.432 54.840 0.011 0.000 0.752 75 L CB -0.571 41.469 42.059 -0.032 0.000 0.899 75 L HN 0.204 nan 8.230 nan 0.000 0.433 76 K N -1.967 118.490 120.400 0.095 0.000 2.362 76 K HA -0.174 4.255 4.320 0.182 0.000 0.200 76 K C 1.822 178.529 176.600 0.178 0.000 1.046 76 K CA 0.832 57.228 56.287 0.182 0.000 0.952 76 K CB -0.069 32.551 32.500 0.200 0.000 0.753 76 K HN 0.337 nan 8.250 nan 0.000 0.466 77 H N -0.016 119.067 119.070 0.022 0.000 2.451 77 H HA 0.160 4.825 4.556 0.182 0.000 0.294 77 H C 0.206 175.569 175.328 0.058 0.000 1.028 77 H CA 0.280 56.326 56.048 -0.003 0.000 1.349 77 H CB 0.381 30.009 29.762 -0.222 0.000 1.444 77 H HN -0.109 nan 8.280 nan 0.000 0.538 78 M N 2.188 121.829 119.600 0.068 0.000 2.513 78 M HA 0.054 4.643 4.480 0.182 0.000 0.341 78 M C -0.657 175.670 176.300 0.046 0.000 1.689 78 M CA 1.032 56.403 55.300 0.118 0.000 1.202 78 M CB -0.435 32.231 32.600 0.110 0.000 1.996 78 M HN 0.214 nan 8.290 nan 0.000 0.458 79 K N 3.126 123.527 120.400 0.001 0.000 2.827 79 K HA 0.383 4.812 4.320 0.182 0.000 0.186 79 K C -1.153 175.273 176.600 -0.290 0.000 1.093 79 K CA -0.330 55.902 56.287 -0.093 0.000 0.993 79 K CB 1.128 33.593 32.500 -0.058 0.000 1.199 79 K HN 0.678 nan 8.250 nan 0.000 0.598 80 H N -0.185 118.615 119.070 -0.450 0.000 3.085 80 H HA 0.065 4.731 4.556 0.183 0.000 0.356 80 H C 0.361 175.507 175.328 -0.302 0.000 1.178 80 H CA -0.540 55.161 56.048 -0.578 0.000 1.214 80 H CB 1.439 30.510 29.762 -1.152 0.000 1.881 80 H HN 0.393 nan 8.280 nan 0.000 0.538 81 E N 2.091 122.038 120.200 -0.421 0.000 2.347 81 E HA -0.114 4.345 4.350 0.182 0.000 0.196 81 E C 0.184 176.773 176.600 -0.019 0.000 1.008 81 E CA 0.933 57.226 56.400 -0.179 0.000 0.852 81 E CB 0.040 29.613 29.700 -0.211 0.000 0.783 81 E HN 0.565 nan 8.360 nan 0.000 0.505 82 N N 0.466 119.314 118.700 0.248 0.000 2.235 82 N HA 0.104 4.953 4.740 0.182 0.000 0.209 82 N C -1.119 174.395 175.510 0.006 0.000 1.122 82 N CA -0.171 52.932 53.050 0.089 0.000 0.845 82 N CB 1.270 39.778 38.487 0.035 0.000 1.004 82 N HN -0.114 nan 8.380 nan 0.000 0.499 83 V N 1.153 121.086 119.914 0.032 0.000 2.709 83 V HA 0.298 4.527 4.120 0.182 0.000 0.308 83 V C 0.120 176.232 176.094 0.031 0.000 1.062 83 V CA -1.184 61.117 62.300 0.002 0.000 0.901 83 V CB 2.432 34.251 31.823 -0.007 0.000 1.003 83 V HN 0.095 nan 8.190 nan 0.000 0.425 84 I N 3.163 123.760 120.570 0.045 0.000 2.919 84 I HA 0.322 4.601 4.170 0.182 0.000 0.303 84 I C 0.905 177.061 176.117 0.066 0.000 1.221 84 I CA 1.299 62.639 61.300 0.066 0.000 1.444 84 I CB 0.450 38.485 38.000 0.059 0.000 1.331 84 I HN 0.824 nan 8.210 nan 0.000 0.572 85 G N 6.932 115.785 108.800 0.088 0.000 2.630 85 G HA2 0.490 4.559 3.960 0.182 0.000 0.296 85 G HA3 0.490 4.559 3.960 0.182 0.000 0.296 85 G C -1.287 173.645 174.900 0.054 0.000 1.285 85 G CA -0.845 44.300 45.100 0.074 0.000 0.958 85 G HN 0.545 nan 8.290 nan 0.000 0.479 86 L N 1.711 122.983 121.223 0.082 0.000 2.261 86 L HA 0.178 4.627 4.340 0.182 0.000 0.289 86 L C 0.749 177.724 176.870 0.175 0.000 1.059 86 L CA -0.710 54.177 54.840 0.080 0.000 0.816 86 L CB 1.381 43.501 42.059 0.102 0.000 1.191 86 L HN 0.390 nan 8.230 nan 0.000 0.431 87 L N 2.876 124.132 121.223 0.055 0.000 2.068 87 L HA 0.107 4.556 4.340 0.182 0.000 0.204 87 L C 0.583 177.618 176.870 0.276 0.000 1.076 87 L CA 1.444 56.350 54.840 0.109 0.000 0.753 87 L CB -0.408 41.621 42.059 -0.050 0.000 0.910 87 L HN 0.573 nan 8.230 nan 0.000 0.439 88 D N -2.429 117.996 120.400 0.043 0.000 2.736 88 D HA 0.424 5.174 4.640 0.182 0.000 0.223 88 D C -1.464 174.601 176.300 -0.391 0.000 1.231 88 D CA -0.245 53.723 54.000 -0.054 0.000 0.818 88 D CB 2.564 43.503 40.800 0.232 0.000 1.587 88 D HN -0.265 nan 8.370 nan 0.000 0.463 89 V N 3.873 123.434 119.914 -0.588 0.000 2.638 89 V HA 0.892 5.121 4.120 0.182 0.000 0.306 89 V C -1.517 174.558 176.094 -0.033 0.000 1.052 89 V CA -0.460 61.611 62.300 -0.381 0.000 0.885 89 V CB 1.096 32.638 31.823 -0.468 0.000 0.999 89 V HN 0.496 nan 8.190 nan 0.000 0.424 90 F N 2.556 122.535 119.950 0.047 0.000 2.662 90 F HA 0.874 5.511 4.527 0.183 0.000 0.312 90 F C -0.671 175.316 175.800 0.312 0.000 1.113 90 F CA -0.762 57.342 58.000 0.173 0.000 0.951 90 F CB 1.834 40.956 39.000 0.204 0.000 1.344 90 F HN 0.487 nan 8.300 nan 0.000 0.462 91 T N 1.106 115.995 114.554 0.558 0.000 2.861 91 T HA 0.518 4.977 4.350 0.182 0.000 0.287 91 T C -2.347 172.558 174.700 0.341 0.000 1.003 91 T CA -1.981 60.428 62.100 0.514 0.000 0.977 91 T CB 1.792 70.999 68.868 0.565 0.000 0.996 91 T HN 0.516 nan 8.240 nan 0.000 0.448 92 P HA 0.221 nan 4.420 nan 0.000 0.237 92 P C -0.001 177.101 177.300 -0.329 0.000 1.178 92 P CA 0.015 62.742 63.100 -0.622 0.000 0.766 92 P CB -0.116 31.365 31.700 -0.365 0.000 0.876 93 A N 1.067 123.898 122.820 0.019 0.000 2.454 93 A HA 0.097 4.526 4.320 0.182 0.000 0.260 93 A C 1.313 178.959 177.584 0.103 0.000 1.106 93 A CA -0.307 51.794 52.037 0.108 0.000 0.780 93 A CB 0.095 19.275 19.000 0.299 0.000 1.044 93 A HN 0.110 nan 8.150 nan 0.000 0.498 94 R N 1.623 122.157 120.500 0.056 0.000 2.299 94 R HA 0.081 4.530 4.340 0.182 0.000 0.197 94 R C 0.250 176.612 176.300 0.104 0.000 0.971 94 R CA 0.954 57.093 56.100 0.065 0.000 1.030 94 R CB -0.381 29.936 30.300 0.029 0.000 0.932 94 R HN 0.800 nan 8.270 nan 0.000 0.477 95 S N -1.366 114.390 115.700 0.093 0.000 2.587 95 S HA 0.173 4.752 4.470 0.182 0.000 0.269 95 S C 0.422 174.860 174.600 -0.270 0.000 1.154 95 S CA -0.964 57.225 58.200 -0.018 0.000 0.824 95 S CB 1.135 64.313 63.200 -0.037 0.000 1.118 95 S HN 0.023 nan 8.310 nan 0.000 0.462 96 L N 0.826 121.671 121.223 -0.629 0.000 2.051 96 L HA -0.189 4.260 4.340 0.182 0.000 0.214 96 L C 2.228 178.936 176.870 -0.270 0.000 1.076 96 L CA 2.202 56.587 54.840 -0.758 0.000 0.758 96 L CB -0.551 41.151 42.059 -0.595 0.000 0.890 96 L HN 0.877 nan 8.230 nan 0.000 0.433 97 E N -0.386 119.716 120.200 -0.163 0.000 2.208 97 E HA -0.191 4.268 4.350 0.182 0.000 0.193 97 E C 1.930 178.517 176.600 -0.023 0.000 0.988 97 E CA 0.923 57.276 56.400 -0.079 0.000 0.828 97 E CB 0.018 29.680 29.700 -0.064 0.000 0.763 97 E HN 0.522 nan 8.360 nan 0.000 0.478 98 E N -0.213 119.990 120.200 0.005 0.000 2.299 98 E HA -0.028 4.431 4.350 0.182 0.000 0.193 98 E C -0.145 176.538 176.600 0.138 0.000 0.998 98 E CA -0.269 56.164 56.400 0.055 0.000 0.851 98 E CB 0.025 29.758 29.700 0.055 0.000 0.795 98 E HN 0.119 nan 8.360 nan 0.000 0.492 99 F N 1.901 121.832 119.950 -0.031 0.000 2.506 99 F HA -0.074 4.562 4.527 0.182 0.000 0.387 99 F C 0.752 176.624 175.800 0.120 0.000 1.053 99 F CA 0.498 58.536 58.000 0.065 0.000 1.083 99 F CB 0.028 39.016 39.000 -0.019 0.000 1.010 99 F HN -0.153 nan 8.300 nan 0.000 0.551 100 N N 2.219 120.911 118.700 -0.014 0.000 1.986 100 N HA 0.090 4.940 4.740 0.182 0.000 0.227 100 N C -1.704 173.695 175.510 -0.186 0.000 1.387 100 N CA -0.239 52.779 53.050 -0.053 0.000 0.810 100 N CB 0.508 38.996 38.487 0.002 0.000 1.140 100 N HN 0.512 nan 8.380 nan 0.000 0.504 101 D N -0.590 119.702 120.400 -0.179 0.000 2.575 101 D HA 0.542 5.291 4.640 0.182 0.000 0.236 101 D C -1.140 175.055 176.300 -0.176 0.000 1.075 101 D CA -0.557 53.287 54.000 -0.260 0.000 0.860 101 D CB 2.857 43.542 40.800 -0.191 0.000 1.475 101 D HN -0.251 nan 8.370 nan 0.000 0.474 102 V N 1.794 121.482 119.914 -0.376 0.000 2.709 102 V HA 0.478 4.708 4.120 0.182 0.000 0.308 102 V C -1.427 174.357 176.094 -0.516 0.000 1.062 102 V CA -0.708 61.443 62.300 -0.249 0.000 0.901 102 V CB 1.244 32.939 31.823 -0.213 0.000 1.003 102 V HN 0.514 nan 8.190 nan 0.000 0.425 103 Y N 4.355 124.338 120.300 -0.527 0.000 2.442 103 Y HA 0.769 5.429 4.550 0.183 0.000 0.344 103 Y C -0.313 175.182 175.900 -0.676 0.000 0.976 103 Y CA -0.758 56.931 58.100 -0.686 0.000 1.040 103 Y CB 1.998 39.758 38.460 -1.166 0.000 1.228 103 Y HN 0.430 nan 8.280 nan 0.000 0.451 104 L N 3.376 124.426 121.223 -0.288 0.000 2.354 104 L HA 0.854 5.303 4.340 0.182 0.000 0.269 104 L C -1.023 175.737 176.870 -0.183 0.000 1.005 104 L CA -1.160 53.527 54.840 -0.256 0.000 0.819 104 L CB 1.977 43.907 42.059 -0.215 0.000 1.311 104 L HN 0.281 nan 8.230 nan 0.000 0.423 105 V N 0.564 120.374 119.914 -0.174 0.000 2.540 105 V HA 0.745 4.974 4.120 0.182 0.000 0.302 105 V C 0.072 176.094 176.094 -0.120 0.000 1.035 105 V CA -0.361 61.853 62.300 -0.143 0.000 0.873 105 V CB 1.916 33.647 31.823 -0.153 0.000 0.992 105 V HN 0.969 nan 8.190 nan 0.000 0.428 106 T N 0.066 114.554 114.554 -0.110 0.000 2.831 106 T HA 0.526 4.985 4.350 0.182 0.000 0.287 106 T C -0.382 174.249 174.700 -0.115 0.000 1.070 106 T CA -0.815 61.218 62.100 -0.112 0.000 1.010 106 T CB 1.432 70.273 68.868 -0.044 0.000 1.264 106 T HN 0.555 nan 8.240 nan 0.000 0.532 107 H N 0.121 119.194 119.070 0.006 0.000 2.790 107 H HA 0.298 4.963 4.556 0.182 0.000 0.358 107 H C -0.054 175.277 175.328 0.005 0.000 1.103 107 H CA -0.276 55.779 56.048 0.010 0.000 1.426 107 H CB 0.849 30.617 29.762 0.011 0.000 1.424 107 H HN 0.415 nan 8.280 nan 0.000 0.599 108 L N 3.042 124.344 121.223 0.132 0.000 2.397 108 L HA 0.105 4.554 4.340 0.182 0.000 0.271 108 L C -0.268 176.654 176.870 0.086 0.000 1.148 108 L CA -0.080 54.809 54.840 0.082 0.000 0.825 108 L CB 0.443 42.544 42.059 0.070 0.000 1.117 108 L HN 0.452 nan 8.230 nan 0.000 0.456 109 M N 3.531 123.171 119.600 0.066 0.000 2.268 109 M HA 0.327 4.917 4.480 0.182 0.000 0.344 109 M C 1.099 177.431 176.300 0.053 0.000 1.106 109 M CA -0.436 54.900 55.300 0.060 0.000 1.010 109 M CB 0.800 33.440 32.600 0.068 0.000 1.649 109 M HN 0.739 nan 8.290 nan 0.000 0.443 110 G N 2.364 111.188 108.800 0.040 0.000 2.414 110 G HA2 0.234 4.304 3.960 0.182 0.000 0.215 110 G HA3 0.234 4.304 3.960 0.182 0.000 0.215 110 G C 0.261 175.181 174.900 0.033 0.000 1.188 110 G CA 0.881 46.002 45.100 0.034 0.000 0.783 110 G HN 0.797 nan 8.290 nan 0.000 0.537 111 A N -0.313 122.523 122.820 0.027 0.000 2.587 111 A HA 0.617 5.046 4.320 0.182 0.000 0.293 111 A C -1.462 176.131 177.584 0.015 0.000 1.087 111 A CA -0.209 51.840 52.037 0.020 0.000 0.692 111 A CB 1.593 20.597 19.000 0.005 0.000 1.291 111 A HN 0.316 nan 8.150 nan 0.000 0.407 112 D N -0.096 120.307 120.400 0.006 0.000 2.449 112 D HA 0.449 5.198 4.640 0.182 0.000 0.250 112 D C 0.831 177.108 176.300 -0.038 0.000 1.050 112 D CA -0.758 53.232 54.000 -0.017 0.000 1.024 112 D CB 0.553 41.336 40.800 -0.029 0.000 1.218 112 D HN 0.267 nan 8.370 nan 0.000 0.566 113 L N 0.097 121.283 121.223 -0.062 0.000 2.079 113 L HA -0.203 4.246 4.340 0.182 0.000 0.210 113 L C 1.757 178.602 176.870 -0.042 0.000 1.081 113 L CA 1.368 56.171 54.840 -0.060 0.000 0.752 113 L CB -0.571 41.438 42.059 -0.084 0.000 0.896 113 L HN 0.496 nan 8.230 nan 0.000 0.433 114 N N 0.013 118.689 118.700 -0.041 0.000 2.036 114 N HA -0.241 4.608 4.740 0.182 0.000 0.195 114 N C 1.448 176.954 175.510 -0.008 0.000 1.037 114 N CA 1.981 55.022 53.050 -0.014 0.000 0.855 114 N CB -0.155 38.326 38.487 -0.009 0.000 1.033 114 N HN 0.406 nan 8.380 nan 0.000 0.423 115 N N 0.371 119.064 118.700 -0.011 0.000 2.069 115 N HA -0.136 4.713 4.740 0.182 0.000 0.191 115 N C 1.448 176.951 175.510 -0.012 0.000 1.031 115 N CA 0.968 54.015 53.050 -0.005 0.000 0.852 115 N CB -0.033 38.453 38.487 -0.001 0.000 1.018 115 N HN 0.170 nan 8.380 nan 0.000 0.423 116 I N 0.929 121.486 120.570 -0.022 0.000 2.127 116 I HA -0.208 4.072 4.170 0.182 0.000 0.241 116 I C 2.296 178.396 176.117 -0.027 0.000 1.075 116 I CA 1.021 62.301 61.300 -0.034 0.000 1.334 116 I CB -1.407 36.563 38.000 -0.049 0.000 1.040 116 I HN -0.004 nan 8.210 nan 0.000 0.405 117 V N 1.558 121.461 119.914 -0.018 0.000 2.223 117 V HA -0.388 3.841 4.120 0.182 0.000 0.253 117 V C 2.722 178.814 176.094 -0.003 0.000 1.061 117 V CA 2.791 65.088 62.300 -0.006 0.000 1.035 117 V CB -0.862 30.962 31.823 0.003 0.000 0.653 117 V HN 0.366 nan 8.190 nan 0.000 0.454 118 K N -0.379 120.021 120.400 0.000 0.000 2.074 118 K HA -0.209 4.220 4.320 0.182 0.000 0.209 118 K C 1.899 178.498 176.600 -0.000 0.000 1.048 118 K CA 2.551 58.839 56.287 0.002 0.000 0.926 118 K CB -1.054 31.450 32.500 0.006 0.000 0.713 118 K HN 0.613 nan 8.250 nan 0.000 0.444 119 C N 0.407 119.704 119.300 -0.005 0.000 2.485 119 C HA 0.101 4.670 4.460 0.182 0.000 0.277 119 C C 0.371 175.356 174.990 -0.008 0.000 1.376 119 C CA 0.061 59.076 59.018 -0.006 0.000 1.759 119 C CB -0.867 26.868 27.740 -0.008 0.000 1.970 119 C HN 0.633 nan 8.230 nan 0.000 0.509 120 Q N 0.629 120.421 119.800 -0.014 0.000 2.309 120 Q HA 0.355 4.804 4.340 0.182 0.000 0.273 120 Q C -1.352 174.648 176.000 0.000 0.000 1.040 120 Q CA -0.671 55.125 55.803 -0.011 0.000 0.834 120 Q CB 1.122 29.838 28.738 -0.037 0.000 1.345 120 Q HN 0.343 nan 8.270 nan 0.000 0.414 121 K N 2.447 122.861 120.400 0.025 0.000 2.312 121 K HA 0.295 4.724 4.320 0.182 0.000 0.287 121 K C -0.844 175.812 176.600 0.095 0.000 1.062 121 K CA -0.677 55.637 56.287 0.045 0.000 0.934 121 K CB 0.572 33.097 32.500 0.042 0.000 1.027 121 K HN 0.379 nan 8.250 nan 0.000 0.478 122 L N 2.978 124.270 121.223 0.115 0.000 2.367 122 L HA 0.123 4.572 4.340 0.182 0.000 0.275 122 L C 0.603 177.628 176.870 0.258 0.000 1.129 122 L CA 0.393 55.378 54.840 0.242 0.000 0.839 122 L CB 0.854 43.020 42.059 0.179 0.000 1.133 122 L HN 0.693 nan 8.230 nan 0.000 0.453 123 T N 1.739 116.505 114.554 0.353 0.000 2.903 123 T HA -0.053 4.406 4.350 0.182 0.000 0.314 123 T C 1.106 175.840 174.700 0.056 0.000 1.078 123 T CA -0.129 61.997 62.100 0.043 0.000 1.114 123 T CB 0.463 69.156 68.868 -0.291 0.000 0.987 123 T HN 0.697 nan 8.240 nan 0.000 0.548 124 D N 1.218 121.648 120.400 0.050 0.000 2.170 124 D HA -0.166 4.583 4.640 0.182 0.000 0.193 124 D C 1.707 178.046 176.300 0.065 0.000 1.004 124 D CA 1.576 55.634 54.000 0.097 0.000 0.860 124 D CB -0.069 40.790 40.800 0.098 0.000 0.931 124 D HN 0.690 nan 8.370 nan 0.000 0.448 125 D N -1.731 118.647 120.400 -0.036 0.000 2.178 125 D HA -0.151 4.599 4.640 0.182 0.000 0.202 125 D C 1.784 178.108 176.300 0.041 0.000 0.974 125 D CA 0.931 54.911 54.000 -0.035 0.000 0.841 125 D CB 0.021 40.755 40.800 -0.109 0.000 0.953 125 D HN 0.340 nan 8.370 nan 0.000 0.478 126 H N -0.550 118.594 119.070 0.124 0.000 2.357 126 H HA -0.024 4.641 4.556 0.182 0.000 0.301 126 H C 2.336 177.744 175.328 0.133 0.000 1.082 126 H CA 1.033 57.167 56.048 0.143 0.000 1.342 126 H CB -0.544 29.281 29.762 0.105 0.000 1.389 126 H HN 0.115 nan 8.280 nan 0.000 0.511 127 V N 1.494 121.558 119.914 0.250 0.000 2.407 127 V HA -0.248 3.982 4.120 0.182 0.000 0.248 127 V C 2.395 178.627 176.094 0.229 0.000 1.055 127 V CA 1.644 64.076 62.300 0.221 0.000 1.049 127 V CB -0.491 31.472 31.823 0.233 0.000 0.662 127 V HN 0.413 nan 8.190 nan 0.000 0.455 128 Q N -1.074 118.799 119.800 0.122 0.000 2.084 128 Q HA -0.217 4.233 4.340 0.182 0.000 0.202 128 Q C 2.173 178.276 176.000 0.171 0.000 0.978 128 Q CA 1.994 57.804 55.803 0.011 0.000 0.844 128 Q CB -0.266 28.368 28.738 -0.173 0.000 0.898 128 Q HN 0.653 nan 8.270 nan 0.000 0.426 129 F N 0.542 120.397 119.950 -0.159 0.000 2.293 129 F HA -0.079 4.558 4.527 0.184 0.000 0.297 129 F C 1.622 177.338 175.800 -0.141 0.000 1.089 129 F CA 0.574 58.304 58.000 -0.450 0.000 1.377 129 F CB -0.013 38.726 39.000 -0.436 0.000 1.051 129 F HN -0.017 nan 8.300 nan 0.000 0.511 130 L N 0.280 121.426 121.223 -0.129 0.000 2.023 130 L HA -0.134 4.315 4.340 0.182 0.000 0.205 130 L C 2.378 179.163 176.870 -0.142 0.000 1.073 130 L CA 1.323 56.045 54.840 -0.197 0.000 0.745 130 L CB -1.219 40.812 42.059 -0.045 0.000 0.900 130 L HN 0.058 nan 8.230 nan 0.000 0.435 131 I N -1.462 119.120 120.570 0.020 0.000 2.361 131 I HA -0.322 3.958 4.170 0.182 0.000 0.251 131 I C 2.494 178.527 176.117 -0.141 0.000 1.133 131 I CA 1.224 62.550 61.300 0.042 0.000 1.413 131 I CB -1.296 36.873 38.000 0.283 0.000 1.073 131 I HN 0.320 nan 8.210 nan 0.000 0.424 132 Y N 2.189 122.307 120.300 -0.303 0.000 2.145 132 Y HA -0.277 4.383 4.550 0.183 0.000 0.286 132 Y C 2.740 178.384 175.900 -0.428 0.000 1.145 132 Y CA 1.892 59.616 58.100 -0.628 0.000 1.148 132 Y CB -0.361 37.845 38.460 -0.423 0.000 0.981 132 Y HN 0.196 nan 8.280 nan 0.000 0.507 133 Q N 0.171 119.741 119.800 -0.383 0.000 2.061 133 Q HA -0.190 4.259 4.340 0.182 0.000 0.204 133 Q C 2.320 178.103 176.000 -0.362 0.000 0.984 133 Q CA 2.272 57.831 55.803 -0.408 0.000 0.846 133 Q CB -0.266 28.221 28.738 -0.419 0.000 0.902 133 Q HN 0.585 nan 8.270 nan 0.000 0.421 134 I N 0.712 121.096 120.570 -0.310 0.000 2.091 134 I HA -0.356 3.923 4.170 0.182 0.000 0.239 134 I C 2.283 178.217 176.117 -0.305 0.000 1.061 134 I CA 1.378 62.518 61.300 -0.268 0.000 1.317 134 I CB -0.537 37.337 38.000 -0.212 0.000 1.031 134 I HN 0.230 nan 8.210 nan 0.000 0.401 135 L N 0.225 121.240 121.223 -0.347 0.000 2.079 135 L HA -0.242 4.207 4.340 0.182 0.000 0.210 135 L C 2.832 179.472 176.870 -0.383 0.000 1.081 135 L CA 1.488 56.116 54.840 -0.354 0.000 0.752 135 L CB -0.604 41.213 42.059 -0.404 0.000 0.896 135 L HN 0.281 nan 8.230 nan 0.000 0.433 136 R N 0.185 120.387 120.500 -0.495 0.000 2.092 136 R HA -0.112 4.338 4.340 0.182 0.000 0.231 136 R C 2.270 178.388 176.300 -0.304 0.000 1.119 136 R CA 1.311 57.178 56.100 -0.388 0.000 0.970 136 R CB -0.418 29.577 30.300 -0.509 0.000 0.864 136 R HN 0.351 nan 8.270 nan 0.000 0.440 137 G N 1.192 109.781 108.800 -0.351 0.000 2.418 137 G HA2 -0.223 3.846 3.960 0.182 0.000 0.217 137 G HA3 -0.223 3.846 3.960 0.182 0.000 0.217 137 G C 1.222 175.897 174.900 -0.374 0.000 1.158 137 G CA 0.336 45.160 45.100 -0.461 0.000 0.771 137 G HN 0.189 nan 8.290 nan 0.000 0.545 138 L N 0.841 121.849 121.223 -0.358 0.000 2.093 138 L HA 0.098 4.547 4.340 0.182 0.000 0.208 138 L C 2.629 179.219 176.870 -0.467 0.000 1.085 138 L CA 1.608 56.151 54.840 -0.495 0.000 0.755 138 L CB -0.654 41.099 42.059 -0.509 0.000 0.904 138 L HN 0.290 nan 8.230 nan 0.000 0.435 139 K N -1.642 118.605 120.400 -0.255 0.000 2.209 139 K HA -0.249 4.180 4.320 0.182 0.000 0.204 139 K C 2.262 178.835 176.600 -0.044 0.000 1.048 139 K CA 1.391 57.619 56.287 -0.098 0.000 0.940 139 K CB -0.173 32.300 32.500 -0.045 0.000 0.729 139 K HN 0.324 nan 8.250 nan 0.000 0.451 140 Y N 0.953 121.119 120.300 -0.224 0.000 2.231 140 Y HA -0.122 4.537 4.550 0.182 0.000 0.294 140 Y C 1.831 177.673 175.900 -0.097 0.000 1.120 140 Y CA 0.889 58.888 58.100 -0.169 0.000 1.141 140 Y CB 0.030 38.271 38.460 -0.366 0.000 1.022 140 Y HN -0.076 nan 8.280 nan 0.000 0.523 141 I N 0.835 121.327 120.570 -0.130 0.000 2.091 141 I HA -0.379 3.900 4.170 0.182 0.000 0.239 141 I C 2.363 178.501 176.117 0.035 0.000 1.061 141 I CA 2.001 63.258 61.300 -0.072 0.000 1.317 141 I CB -1.819 36.168 38.000 -0.023 0.000 1.031 141 I HN 0.432 nan 8.210 nan 0.000 0.401 142 H N 0.326 119.362 119.070 -0.057 0.000 2.422 142 H HA -0.129 4.536 4.556 0.182 0.000 0.298 142 H C 2.459 177.764 175.328 -0.039 0.000 1.098 142 H CA 1.387 57.417 56.048 -0.029 0.000 1.315 142 H CB 0.113 29.868 29.762 -0.012 0.000 1.382 142 H HN 0.420 nan 8.280 nan 0.000 0.523 143 S N 0.834 116.566 115.700 0.053 0.000 2.423 143 S HA -0.055 4.524 4.470 0.182 0.000 0.231 143 S C 2.143 176.736 174.600 -0.010 0.000 1.014 143 S CA 0.621 58.825 58.200 0.005 0.000 0.965 143 S CB -0.072 63.108 63.200 -0.034 0.000 0.785 143 S HN 0.403 nan 8.310 nan 0.000 0.495 144 A N 0.948 123.740 122.820 -0.046 0.000 2.252 144 A HA 0.206 4.635 4.320 0.182 0.000 0.207 144 A C 0.617 178.263 177.584 0.104 0.000 1.194 144 A CA 0.531 52.586 52.037 0.030 0.000 0.809 144 A CB -0.623 18.357 19.000 -0.034 0.000 0.814 144 A HN 0.451 nan 8.150 nan 0.000 0.482 145 D N -1.216 119.226 120.400 0.069 0.000 2.837 145 D HA -0.156 4.593 4.640 0.182 0.000 0.230 145 D C -0.301 176.051 176.300 0.086 0.000 1.152 145 D CA 1.071 55.107 54.000 0.060 0.000 0.736 145 D CB -1.412 39.411 40.800 0.038 0.000 1.084 145 D HN 0.583 nan 8.370 nan 0.000 0.429 146 I N 0.801 121.438 120.570 0.111 0.000 2.359 146 I HA 0.316 4.595 4.170 0.182 0.000 0.294 146 I C 0.902 177.108 176.117 0.148 0.000 0.987 146 I CA -0.691 60.680 61.300 0.119 0.000 1.225 146 I CB 1.338 39.387 38.000 0.083 0.000 1.366 146 I HN -0.154 nan 8.210 nan 0.000 0.466 147 I N 5.203 125.835 120.570 0.104 0.000 2.354 147 I HA 0.176 4.455 4.170 0.182 0.000 0.292 147 I C 1.230 177.424 176.117 0.129 0.000 0.989 147 I CA -0.553 60.820 61.300 0.122 0.000 1.188 147 I CB 1.434 39.464 38.000 0.050 0.000 1.342 147 I HN 0.691 nan 8.210 nan 0.000 0.457 148 H N 6.767 125.916 119.070 0.132 0.000 2.276 148 H HA -0.027 4.637 4.556 0.180 0.000 0.301 148 H C 1.313 176.667 175.328 0.043 0.000 1.073 148 H CA 2.158 58.250 56.048 0.073 0.000 1.311 148 H CB 0.420 30.213 29.762 0.051 0.000 1.379 148 H HN 0.661 nan 8.280 nan 0.000 0.494 149 R N -1.151 119.479 120.500 0.216 0.000 3.405 149 R HA -0.118 4.331 4.340 0.182 0.000 0.458 149 R C -0.600 175.788 176.300 0.147 0.000 0.589 149 R CA 1.402 57.560 56.100 0.095 0.000 1.480 149 R CB -1.146 29.149 30.300 -0.007 0.000 2.107 149 R HN 0.439 nan 8.270 nan 0.000 0.379 150 D N 0.616 121.237 120.400 0.368 0.000 2.837 150 D HA 0.183 4.932 4.640 0.182 0.000 0.340 150 D C -0.244 176.181 176.300 0.209 0.000 1.451 150 D CA -0.161 53.987 54.000 0.247 0.000 0.798 150 D CB 0.323 41.228 40.800 0.175 0.000 1.169 150 D HN 0.138 nan 8.370 nan 0.000 0.449 151 L N 1.838 123.094 121.223 0.056 0.000 2.462 151 L HA 0.153 4.602 4.340 0.182 0.000 0.272 151 L C 0.590 177.333 176.870 -0.212 0.000 1.166 151 L CA 0.775 55.474 54.840 -0.234 0.000 0.880 151 L CB 0.252 42.170 42.059 -0.234 0.000 1.142 151 L HN 0.041 nan 8.230 nan 0.000 0.473 152 K N 2.171 122.359 120.400 -0.353 0.000 2.607 152 K HA 0.405 4.834 4.320 0.182 0.000 0.287 152 K C -2.732 173.565 176.600 -0.503 0.000 0.996 152 K CA -1.496 54.384 56.287 -0.678 0.000 0.876 152 K CB 1.021 33.205 32.500 -0.527 0.000 1.496 152 K HN -0.098 nan 8.250 nan 0.000 0.415 153 P HA -0.211 nan 4.420 nan 0.000 0.218 153 P C 0.926 178.100 177.300 -0.210 0.000 1.148 153 P CA 1.602 64.538 63.100 -0.273 0.000 0.822 153 P CB 0.060 31.657 31.700 -0.171 0.000 0.784 154 S N -2.221 113.333 115.700 -0.243 0.000 2.561 154 S HA 0.013 4.593 4.470 0.182 0.000 0.225 154 S C 1.389 175.784 174.600 -0.342 0.000 0.977 154 S CA 0.503 58.526 58.200 -0.295 0.000 0.926 154 S CB -1.189 61.778 63.200 -0.388 0.000 0.769 154 S HN 0.233 nan 8.310 nan 0.000 0.533 155 N N 0.463 119.026 118.700 -0.227 0.000 2.230 155 N HA 0.316 5.165 4.740 0.182 0.000 0.202 155 N C -0.953 174.522 175.510 -0.059 0.000 1.119 155 N CA -0.072 52.930 53.050 -0.080 0.000 0.851 155 N CB 0.272 38.725 38.487 -0.056 0.000 0.990 155 N HN 0.351 nan 8.380 nan 0.000 0.497 156 L N 1.257 122.420 121.223 -0.100 0.000 2.294 156 L HA 0.572 5.021 4.340 0.182 0.000 0.283 156 L C -0.347 176.493 176.870 -0.050 0.000 1.015 156 L CA -0.788 53.998 54.840 -0.090 0.000 0.831 156 L CB 1.583 43.560 42.059 -0.136 0.000 1.217 156 L HN -0.106 nan 8.230 nan 0.000 0.420 157 A N 3.986 126.793 122.820 -0.021 0.000 2.309 157 A HA 0.796 5.225 4.320 0.182 0.000 0.298 157 A C -0.402 177.162 177.584 -0.032 0.000 1.165 157 A CA -0.431 51.605 52.037 -0.001 0.000 0.821 157 A CB 1.042 20.062 19.000 0.032 0.000 1.102 157 A HN 0.433 nan 8.150 nan 0.000 0.500 158 V N 4.011 123.909 119.914 -0.027 0.000 2.577 158 V HA 0.295 4.524 4.120 0.182 0.000 0.303 158 V C -0.093 175.991 176.094 -0.016 0.000 1.042 158 V CA -1.012 61.265 62.300 -0.037 0.000 0.872 158 V CB 1.496 33.291 31.823 -0.047 0.000 0.998 158 V HN 1.104 nan 8.190 nan 0.000 0.423 159 N N 3.421 122.114 118.700 -0.012 0.000 2.374 159 N HA 0.139 4.988 4.740 0.182 0.000 0.284 159 N C 0.915 176.433 175.510 0.014 0.000 1.280 159 N CA -0.082 52.969 53.050 0.002 0.000 0.963 159 N CB 0.276 38.761 38.487 -0.003 0.000 1.141 159 N HN 0.735 nan 8.380 nan 0.000 0.565 160 E N -2.048 118.164 120.200 0.019 0.000 2.338 160 E HA -0.103 4.356 4.350 0.182 0.000 0.197 160 E C -0.319 176.306 176.600 0.042 0.000 1.007 160 E CA 0.988 57.403 56.400 0.024 0.000 0.849 160 E CB -0.274 29.439 29.700 0.022 0.000 0.774 160 E HN 0.488 nan 8.360 nan 0.000 0.506 161 D N -0.018 120.420 120.400 0.062 0.000 2.388 161 D HA 0.133 4.883 4.640 0.182 0.000 0.221 161 D C -0.296 176.125 176.300 0.202 0.000 1.133 161 D CA -0.204 53.858 54.000 0.103 0.000 0.831 161 D CB 0.016 40.871 40.800 0.092 0.000 0.962 161 D HN 0.156 nan 8.370 nan 0.000 0.502 162 C N 1.143 120.538 119.300 0.159 0.000 4.331 162 C HA -0.199 4.371 4.460 0.182 0.000 0.293 162 C C 0.669 175.736 174.990 0.128 0.000 1.436 162 C CA 0.096 59.227 59.018 0.190 0.000 1.993 162 C CB -2.375 25.572 27.740 0.345 0.000 1.266 162 C HN 0.361 nan 8.230 nan 0.000 0.795 163 E N -0.539 119.707 120.200 0.077 0.000 2.331 163 E HA 0.580 5.039 4.350 0.182 0.000 0.272 163 E C -0.082 176.449 176.600 -0.114 0.000 1.036 163 E CA -0.188 56.184 56.400 -0.048 0.000 0.864 163 E CB 0.920 30.631 29.700 0.019 0.000 1.035 163 E HN 0.512 nan 8.360 nan 0.000 0.408 164 L N 2.573 123.687 121.223 -0.182 0.000 2.346 164 L HA 0.482 4.931 4.340 0.182 0.000 0.276 164 L C -1.230 175.572 176.870 -0.113 0.000 1.006 164 L CA -0.504 54.241 54.840 -0.157 0.000 0.817 164 L CB 0.970 42.896 42.059 -0.221 0.000 1.272 164 L HN 0.378 nan 8.230 nan 0.000 0.421 165 K N 5.250 125.604 120.400 -0.077 0.000 2.324 165 K HA 0.536 4.965 4.320 0.182 0.000 0.253 165 K C -1.148 175.424 176.600 -0.046 0.000 0.932 165 K CA -0.591 55.667 56.287 -0.049 0.000 0.799 165 K CB 2.300 34.791 32.500 -0.015 0.000 1.154 165 K HN 0.504 nan 8.250 nan 0.000 0.425 166 I N 5.012 125.551 120.570 -0.052 0.000 2.416 166 I HA 0.132 4.412 4.170 0.182 0.000 0.288 166 I C -0.348 175.795 176.117 0.044 0.000 1.051 166 I CA -0.303 60.969 61.300 -0.046 0.000 1.375 166 I CB 0.166 38.115 38.000 -0.085 0.000 1.407 166 I HN 0.321 nan 8.210 nan 0.000 0.516 167 L N 4.982 126.262 121.223 0.095 0.000 2.161 167 L HA 0.762 5.211 4.340 0.182 0.000 0.248 167 L C -0.832 176.219 176.870 0.302 0.000 1.088 167 L CA -0.818 54.123 54.840 0.168 0.000 0.987 167 L CB 0.769 42.925 42.059 0.162 0.000 1.563 167 L HN 0.292 nan 8.230 nan 0.000 0.472 168 D N -1.041 119.503 120.400 0.241 0.000 2.966 168 D HA 0.434 5.183 4.640 0.182 0.000 0.222 168 D C -1.258 175.183 176.300 0.235 0.000 1.292 168 D CA -0.327 53.816 54.000 0.238 0.000 0.907 168 D CB 1.273 42.105 40.800 0.053 0.000 1.621 168 D HN 0.270 nan 8.370 nan 0.000 0.557 185 T N 1.291 115.721 114.554 -0.207 0.000 2.720 185 T HA -0.184 4.275 4.350 0.182 0.000 0.268 185 T C 2.107 176.808 174.700 0.001 0.000 1.037 185 T CA 2.105 64.198 62.100 -0.012 0.000 1.144 185 T CB -0.300 68.556 68.868 -0.020 0.000 0.864 185 T HN 0.815 nan 8.240 nan 0.000 0.444 186 R N 0.047 120.433 120.500 -0.190 0.000 2.120 186 R HA -0.091 4.359 4.340 0.182 0.000 0.234 186 R C 1.938 178.197 176.300 -0.069 0.000 1.123 186 R CA 1.329 57.300 56.100 -0.215 0.000 0.975 186 R CB -0.699 29.360 30.300 -0.402 0.000 0.866 186 R HN 0.368 nan 8.270 nan 0.000 0.446 187 W N 0.952 122.151 121.300 -0.168 0.000 2.331 187 W HA -0.133 4.633 4.660 0.176 0.000 0.291 187 W C 1.235 177.504 176.519 -0.417 0.000 1.214 187 W CA 0.563 57.700 57.345 -0.347 0.000 1.228 187 W CB -0.797 28.305 29.460 -0.596 0.000 1.135 187 W HN 0.206 nan 8.180 nan 0.000 0.537 188 Y N -0.759 119.728 120.300 0.312 0.000 2.462 188 Y HA 0.218 4.878 4.550 0.184 0.000 0.261 188 Y C 1.416 177.504 175.900 0.313 0.000 1.146 188 Y CA -0.297 57.972 58.100 0.282 0.000 1.283 188 Y CB -0.407 38.150 38.460 0.162 0.000 1.090 188 Y HN -0.430 nan 8.280 nan 0.000 0.526 189 R N 1.775 122.422 120.500 0.245 0.000 2.491 189 R HA 0.351 4.800 4.340 0.182 0.000 0.283 189 R C 0.348 176.595 176.300 -0.089 0.000 1.072 189 R CA -0.057 56.083 56.100 0.067 0.000 1.048 189 R CB 0.613 30.857 30.300 -0.094 0.000 0.983 189 R HN 0.185 nan 8.270 nan 0.000 0.450 190 A N 5.752 128.439 122.820 -0.223 0.000 2.531 190 A HA 0.107 4.537 4.320 0.182 0.000 0.236 190 A C -1.124 176.025 177.584 -0.725 0.000 1.062 190 A CA -0.904 50.727 52.037 -0.677 0.000 0.760 190 A CB 0.025 18.800 19.000 -0.376 0.000 0.995 190 A HN 0.506 nan 8.150 nan 0.000 0.501 191 P HA -0.167 nan 4.420 nan 0.000 0.221 191 P C 1.009 178.002 177.300 -0.510 0.000 1.150 191 P CA 1.328 64.036 63.100 -0.653 0.000 0.800 191 P CB 0.055 31.334 31.700 -0.701 0.000 0.787 192 E N 0.537 120.363 120.200 -0.623 0.000 2.333 192 E HA -0.129 4.331 4.350 0.182 0.000 0.198 192 E C 1.897 178.214 176.600 -0.471 0.000 1.007 192 E CA 0.852 56.742 56.400 -0.849 0.000 0.845 192 E CB -0.936 28.095 29.700 -1.115 0.000 0.766 192 E HN 0.322 nan 8.360 nan 0.000 0.507 193 I N 0.308 120.636 120.570 -0.403 0.000 2.400 193 I HA -0.087 4.192 4.170 0.182 0.000 0.248 193 I C 2.551 178.620 176.117 -0.081 0.000 1.109 193 I CA 0.707 61.802 61.300 -0.342 0.000 1.425 193 I CB -0.298 37.374 38.000 -0.547 0.000 1.094 193 I HN 0.059 nan 8.210 nan 0.000 0.425 194 M N 0.314 119.847 119.600 -0.113 0.000 2.476 194 M HA -0.061 4.528 4.480 0.182 0.000 0.262 194 M C 1.329 177.685 176.300 0.093 0.000 1.079 194 M CA 1.241 56.566 55.300 0.042 0.000 1.104 194 M CB 0.053 32.638 32.600 -0.024 0.000 1.409 194 M HN 0.183 nan 8.290 nan 0.000 0.467 195 L N 0.133 121.392 121.223 0.060 0.000 2.848 195 L HA 0.179 4.628 4.340 0.182 0.000 0.240 195 L C 0.319 177.436 176.870 0.411 0.000 1.232 195 L CA -0.414 54.576 54.840 0.249 0.000 1.031 195 L CB -0.610 41.673 42.059 0.372 0.000 1.338 195 L HN 0.349 nan 8.230 nan 0.000 0.509 196 N N 1.508 120.390 118.700 0.302 0.000 2.714 196 N HA -0.235 4.615 4.740 0.182 0.000 0.252 196 N C -0.392 175.396 175.510 0.463 0.000 1.014 196 N CA 0.419 53.675 53.050 0.343 0.000 0.735 196 N CB -0.888 37.744 38.487 0.243 0.000 0.924 196 N HN 0.501 nan 8.380 nan 0.000 0.540 197 W N -0.106 121.293 121.300 0.164 0.000 2.261 197 W HA 0.398 5.143 4.660 0.142 0.000 0.323 197 W C 1.445 177.756 176.519 -0.346 0.000 1.243 197 W CA -1.459 55.895 57.345 0.014 0.000 1.210 197 W CB 0.321 29.889 29.460 0.180 0.000 1.149 197 W HN -0.081 nan 8.180 nan 0.000 0.562 198 M N 2.345 121.912 119.600 -0.054 0.000 2.374 198 M HA -0.077 4.513 4.480 0.182 0.000 0.264 198 M C 0.032 176.088 176.300 -0.408 0.000 1.067 198 M CA 1.194 56.312 55.300 -0.302 0.000 1.103 198 M CB -1.850 30.556 32.600 -0.323 0.000 1.402 198 M HN 0.529 nan 8.290 nan 0.000 0.444 199 H N -1.363 117.478 119.070 -0.383 0.000 2.587 199 H HA 0.624 5.285 4.556 0.174 0.000 0.325 199 H C -1.470 173.632 175.328 -0.377 0.000 1.012 199 H CA -1.493 54.388 56.048 -0.278 0.000 1.213 199 H CB -0.521 29.209 29.762 -0.052 0.000 1.431 199 H HN -0.046 nan 8.280 nan 0.000 0.492 200 Y N 1.559 121.918 120.300 0.099 0.000 2.536 200 Y HA 0.345 4.990 4.550 0.158 0.000 0.347 200 Y C 0.395 176.277 175.900 -0.030 0.000 1.000 200 Y CA -1.205 56.876 58.100 -0.031 0.000 1.051 200 Y CB 1.536 39.954 38.460 -0.069 0.000 1.259 200 Y HN 0.773 nan 8.280 nan 0.000 0.468 201 N N -0.496 118.270 118.700 0.109 0.000 2.725 201 N HA 0.245 5.094 4.740 0.182 0.000 0.312 201 N C 0.106 175.597 175.510 -0.031 0.000 1.295 201 N CA -0.728 52.340 53.050 0.028 0.000 0.914 201 N CB 0.492 38.981 38.487 0.003 0.000 1.177 201 N HN 0.651 nan 8.380 nan 0.000 0.601 202 Q N -1.305 118.413 119.800 -0.137 0.000 2.297 202 Q HA -0.054 4.395 4.340 0.182 0.000 0.204 202 Q C 0.951 176.824 176.000 -0.212 0.000 0.962 202 Q CA 1.626 57.215 55.803 -0.356 0.000 0.879 202 Q CB -0.382 27.919 28.738 -0.727 0.000 0.947 202 Q HN 0.889 nan 8.270 nan 0.000 0.462 203 T N -1.753 112.762 114.554 -0.064 0.000 3.163 203 T HA -0.022 4.437 4.350 0.182 0.000 0.260 203 T C 1.870 176.623 174.700 0.088 0.000 1.156 203 T CA 0.671 62.800 62.100 0.049 0.000 1.072 203 T CB -0.476 68.427 68.868 0.058 0.000 0.937 203 T HN 0.245 nan 8.240 nan 0.000 0.528 204 V N -0.298 119.638 119.914 0.037 0.000 2.568 204 V HA -0.151 4.078 4.120 0.182 0.000 0.253 204 V C 1.987 178.164 176.094 0.138 0.000 1.072 204 V CA 1.961 64.282 62.300 0.036 0.000 1.084 204 V CB -0.751 31.017 31.823 -0.091 0.000 0.676 204 V HN 0.262 nan 8.190 nan 0.000 0.469 205 D N 0.200 120.696 120.400 0.160 0.000 2.234 205 D HA 0.039 4.788 4.640 0.182 0.000 0.205 205 D C 2.109 178.512 176.300 0.172 0.000 0.962 205 D CA 0.991 55.108 54.000 0.195 0.000 0.855 205 D CB 0.027 41.019 40.800 0.319 0.000 0.951 205 D HN 0.426 nan 8.370 nan 0.000 0.500 206 I N 0.243 120.926 120.570 0.188 0.000 2.286 206 I HA -0.184 4.095 4.170 0.182 0.000 0.245 206 I C 2.366 178.579 176.117 0.159 0.000 1.104 206 I CA 0.554 61.940 61.300 0.143 0.000 1.397 206 I CB -1.054 37.028 38.000 0.137 0.000 1.072 206 I HN 0.269 nan 8.210 nan 0.000 0.417 207 W N 2.254 123.588 121.300 0.056 0.000 2.302 207 W HA -0.311 4.477 4.660 0.213 0.000 0.320 207 W C 2.532 179.115 176.519 0.107 0.000 1.241 207 W CA 2.229 59.620 57.345 0.076 0.000 1.264 207 W CB -0.315 29.174 29.460 0.049 0.000 1.154 207 W HN 0.108 nan 8.180 nan 0.000 0.483 208 S N 0.615 116.486 115.700 0.285 0.000 2.370 208 S HA -0.197 4.382 4.470 0.182 0.000 0.226 208 S C 1.781 176.428 174.600 0.079 0.000 1.033 208 S CA 1.783 60.118 58.200 0.225 0.000 1.011 208 S CB -0.803 62.512 63.200 0.192 0.000 0.852 208 S HN 0.166 nan 8.310 nan 0.000 0.457 209 V N 1.691 121.620 119.914 0.025 0.000 2.407 209 V HA -0.147 4.082 4.120 0.182 0.000 0.248 209 V C 2.614 178.679 176.094 -0.048 0.000 1.055 209 V CA 1.899 64.186 62.300 -0.022 0.000 1.049 209 V CB -1.522 30.287 31.823 -0.024 0.000 0.662 209 V HN 0.592 nan 8.190 nan 0.000 0.455 210 G N -1.348 107.391 108.800 -0.102 0.000 2.408 210 G HA2 -0.238 3.831 3.960 0.182 0.000 0.217 210 G HA3 -0.238 3.831 3.960 0.182 0.000 0.217 210 G C 1.662 176.437 174.900 -0.208 0.000 1.150 210 G CA 1.204 46.192 45.100 -0.186 0.000 0.776 210 G HN 0.545 nan 8.290 nan 0.000 0.542 211 C N 0.026 119.220 119.300 -0.176 0.000 2.432 211 C HA 0.169 4.738 4.460 0.182 0.000 0.280 211 C C 2.741 177.779 174.990 0.081 0.000 1.353 211 C CA 0.173 59.149 59.018 -0.070 0.000 1.766 211 C CB -0.799 27.004 27.740 0.106 0.000 1.924 211 C HN 0.466 nan 8.230 nan 0.000 0.509 212 I N -0.286 120.334 120.570 0.084 0.000 2.339 212 I HA -0.172 4.108 4.170 0.182 0.000 0.245 212 I C 2.649 178.771 176.117 0.009 0.000 1.096 212 I CA 1.173 62.510 61.300 0.062 0.000 1.408 212 I CB -0.391 37.589 38.000 -0.035 0.000 1.092 212 I HN 0.288 nan 8.210 nan 0.000 0.423 213 M N 0.603 120.188 119.600 -0.024 0.000 2.073 213 M HA -0.296 4.293 4.480 0.182 0.000 0.258 213 M C 2.485 178.744 176.300 -0.068 0.000 1.070 213 M CA 2.416 57.696 55.300 -0.034 0.000 1.103 213 M CB -0.230 32.337 32.600 -0.055 0.000 1.321 213 M HN 0.337 nan 8.290 nan 0.000 0.405 214 A N 0.007 122.753 122.820 -0.122 0.000 1.873 214 A HA -0.305 4.125 4.320 0.182 0.000 0.218 214 A C 1.849 179.440 177.584 0.012 0.000 1.193 214 A CA 2.367 54.350 52.037 -0.091 0.000 0.629 214 A CB -1.142 17.808 19.000 -0.082 0.000 0.826 214 A HN 0.715 nan 8.150 nan 0.000 0.447 215 E N -0.162 120.031 120.200 -0.012 0.000 2.065 215 E HA -0.226 4.234 4.350 0.182 0.000 0.201 215 E C 1.917 178.526 176.600 0.015 0.000 1.016 215 E CA 1.632 58.032 56.400 0.001 0.000 0.818 215 E CB -0.316 29.416 29.700 0.054 0.000 0.749 215 E HN 0.625 nan 8.360 nan 0.000 0.453 216 L N 0.217 121.454 121.223 0.022 0.000 2.127 216 L HA -0.201 4.248 4.340 0.182 0.000 0.211 216 L C 2.458 179.355 176.870 0.046 0.000 1.089 216 L CA 0.873 55.734 54.840 0.034 0.000 0.757 216 L CB -0.325 41.762 42.059 0.045 0.000 0.899 216 L HN 0.295 nan 8.230 nan 0.000 0.434 217 L N -1.838 119.409 121.223 0.040 0.000 2.307 217 L HA -0.036 4.413 4.340 0.182 0.000 0.211 217 L C 2.310 179.218 176.870 0.063 0.000 1.099 217 L CA 0.736 55.608 54.840 0.054 0.000 0.816 217 L CB -0.228 41.850 42.059 0.031 0.000 0.952 217 L HN 0.090 nan 8.230 nan 0.000 0.455 218 T N -1.530 113.059 114.554 0.057 0.000 3.014 218 T HA 0.195 4.654 4.350 0.182 0.000 0.250 218 T C 1.428 176.119 174.700 -0.015 0.000 1.060 218 T CA 0.803 62.919 62.100 0.026 0.000 1.040 218 T CB 0.266 69.143 68.868 0.016 0.000 0.971 218 T HN 0.530 nan 8.240 nan 0.000 0.497 219 G N 2.014 110.810 108.800 -0.007 0.000 2.328 219 G HA2 -0.319 3.750 3.960 0.182 0.000 0.256 219 G HA3 -0.319 3.750 3.960 0.182 0.000 0.256 219 G C 0.266 175.140 174.900 -0.044 0.000 1.014 219 G CA 0.792 45.881 45.100 -0.017 0.000 0.620 219 G HN 0.814 nan 8.290 nan 0.000 0.530 220 R N -0.352 120.102 120.500 -0.076 0.000 2.828 220 R HA 0.749 5.198 4.340 0.182 0.000 0.264 220 R C -0.380 175.819 176.300 -0.168 0.000 1.022 220 R CA -0.224 55.802 56.100 -0.123 0.000 1.021 220 R CB 0.503 30.714 30.300 -0.148 0.000 1.163 220 R HN 0.005 nan 8.270 nan 0.000 0.494 221 T N 2.649 117.055 114.554 -0.248 0.000 2.817 221 T HA 0.017 4.476 4.350 0.182 0.000 0.295 221 T C 1.095 175.552 174.700 -0.405 0.000 0.958 221 T CA -0.298 61.593 62.100 -0.348 0.000 1.157 221 T CB 0.564 69.055 68.868 -0.628 0.000 0.898 221 T HN 0.499 nan 8.240 nan 0.000 0.536 222 L N 4.395 125.355 121.223 -0.438 0.000 1.989 222 L HA 0.113 4.563 4.340 0.182 0.000 0.211 222 L C 0.394 176.804 176.870 -0.766 0.000 1.071 222 L CA 1.794 56.239 54.840 -0.658 0.000 0.749 222 L CB -0.317 41.227 42.059 -0.858 0.000 0.890 222 L HN 0.663 nan 8.230 nan 0.000 0.431 223 F N 0.650 120.475 119.950 -0.208 0.000 2.363 223 F HA 0.390 5.035 4.527 0.198 0.000 0.366 223 F C -2.103 173.486 175.800 -0.352 0.000 1.083 223 F CA -2.138 55.757 58.000 -0.176 0.000 1.176 223 F CB 0.334 39.321 39.000 -0.021 0.000 1.432 223 F HN -0.002 nan 8.300 nan 0.000 0.482 224 P HA 0.183 nan 4.420 nan 0.000 0.241 224 P C 0.293 177.516 177.300 -0.128 0.000 1.780 224 P CA 0.013 62.708 63.100 -0.674 0.000 1.111 224 P CB 0.795 32.129 31.700 -0.610 0.000 1.852 225 G N 1.382 110.285 108.800 0.171 0.000 2.338 225 G HA2 0.303 4.373 3.960 0.182 0.000 0.298 225 G HA3 0.303 4.373 3.960 0.182 0.000 0.298 225 G C 1.208 176.285 174.900 0.295 0.000 1.140 225 G CA -0.245 44.988 45.100 0.223 0.000 0.860 225 G HN 0.345 nan 8.290 nan 0.000 0.470 226 T N -0.095 114.569 114.554 0.184 0.000 2.746 226 T HA -0.073 4.386 4.350 0.182 0.000 0.267 226 T C 0.710 175.505 174.700 0.159 0.000 1.039 226 T CA 1.676 63.875 62.100 0.165 0.000 1.142 226 T CB -0.382 68.550 68.868 0.107 0.000 0.866 226 T HN 0.674 nan 8.240 nan 0.000 0.444 227 D N -2.169 118.323 120.400 0.153 0.000 2.610 227 D HA 0.292 5.041 4.640 0.182 0.000 0.271 227 D C 0.710 177.137 176.300 0.211 0.000 1.174 227 D CA -0.944 53.166 54.000 0.184 0.000 0.949 227 D CB 0.240 41.120 40.800 0.134 0.000 1.430 227 D HN 0.087 nan 8.370 nan 0.000 0.467 228 H N -0.620 118.474 119.070 0.040 0.000 2.422 228 H HA -0.093 4.532 4.556 0.114 0.000 0.298 228 H C 1.587 176.920 175.328 0.009 0.000 1.098 228 H CA 1.136 57.198 56.048 0.023 0.000 1.315 228 H CB 0.278 30.050 29.762 0.016 0.000 1.382 228 H HN 0.363 nan 8.280 nan 0.000 0.523 229 I N 1.340 121.999 120.570 0.149 0.000 2.500 229 I HA -0.181 4.098 4.170 0.182 0.000 0.252 229 I C 1.735 177.871 176.117 0.031 0.000 1.142 229 I CA 1.376 62.718 61.300 0.070 0.000 1.451 229 I CB -0.455 37.610 38.000 0.108 0.000 1.093 229 I HN 0.075 nan 8.210 nan 0.000 0.430 230 D N 0.885 121.321 120.400 0.060 0.000 2.104 230 D HA -0.294 4.456 4.640 0.182 0.000 0.194 230 D C 2.156 178.471 176.300 0.025 0.000 0.994 230 D CA 1.661 55.690 54.000 0.048 0.000 0.830 230 D CB -0.037 40.809 40.800 0.077 0.000 0.959 230 D HN 0.396 nan 8.370 nan 0.000 0.452 231 Q N -0.573 119.245 119.800 0.028 0.000 2.045 231 Q HA -0.132 4.318 4.340 0.182 0.000 0.206 231 Q C 2.002 177.916 176.000 -0.143 0.000 0.991 231 Q CA 1.221 57.011 55.803 -0.022 0.000 0.851 231 Q CB -0.410 28.300 28.738 -0.045 0.000 0.911 231 Q HN 0.233 nan 8.270 nan 0.000 0.418 232 L N 0.625 121.766 121.223 -0.136 0.000 2.131 232 L HA -0.149 4.300 4.340 0.182 0.000 0.210 232 L C 2.021 178.792 176.870 -0.164 0.000 1.092 232 L CA 1.759 56.486 54.840 -0.188 0.000 0.759 232 L CB -0.919 41.035 42.059 -0.175 0.000 0.903 232 L HN 0.261 nan 8.230 nan 0.000 0.435 233 K N -0.579 119.757 120.400 -0.105 0.000 2.001 233 K HA -0.101 4.328 4.320 0.182 0.000 0.208 233 K C 2.082 178.652 176.600 -0.049 0.000 1.048 233 K CA 1.000 57.247 56.287 -0.066 0.000 0.932 233 K CB -0.283 32.200 32.500 -0.029 0.000 0.715 233 K HN 0.255 nan 8.250 nan 0.000 0.437 234 L N 0.898 122.102 121.223 -0.032 0.000 2.042 234 L HA -0.221 4.228 4.340 0.182 0.000 0.210 234 L C 2.468 179.314 176.870 -0.040 0.000 1.076 234 L CA 1.208 56.072 54.840 0.040 0.000 0.749 234 L CB -0.607 41.550 42.059 0.163 0.000 0.893 234 L HN 0.163 nan 8.230 nan 0.000 0.432 235 I N -0.222 120.120 120.570 -0.381 0.000 2.179 235 I HA -0.315 3.964 4.170 0.182 0.000 0.242 235 I C 2.452 178.515 176.117 -0.090 0.000 1.088 235 I CA 1.460 62.440 61.300 -0.533 0.000 1.357 235 I CB -0.194 37.454 38.000 -0.586 0.000 1.051 235 I HN 0.193 nan 8.210 nan 0.000 0.409 236 L N 0.358 121.532 121.223 -0.081 0.000 2.141 236 L HA -0.171 4.279 4.340 0.182 0.000 0.209 236 L C 2.623 179.516 176.870 0.038 0.000 1.094 236 L CA 1.109 55.941 54.840 -0.014 0.000 0.763 236 L CB -0.461 41.572 42.059 -0.044 0.000 0.908 236 L HN 0.333 nan 8.230 nan 0.000 0.437 237 R N -0.363 120.162 120.500 0.041 0.000 2.200 237 R HA -0.079 4.371 4.340 0.182 0.000 0.208 237 R C 1.901 178.258 176.300 0.095 0.000 1.033 237 R CA 0.802 56.936 56.100 0.057 0.000 1.000 237 R CB -0.705 29.616 30.300 0.036 0.000 0.906 237 R HN 0.173 nan 8.270 nan 0.000 0.462 238 L N 0.771 122.081 121.223 0.145 0.000 2.102 238 L HA 0.062 4.511 4.340 0.182 0.000 0.202 238 L C 1.924 178.972 176.870 0.296 0.000 1.076 238 L CA 1.049 56.003 54.840 0.190 0.000 0.761 238 L CB 0.149 42.348 42.059 0.234 0.000 0.921 238 L HN 0.149 nan 8.230 nan 0.000 0.444 239 V N -2.458 117.641 119.914 0.308 0.000 3.354 239 V HA 0.555 4.785 4.120 0.182 0.000 0.258 239 V C 1.058 177.271 176.094 0.199 0.000 1.159 239 V CA 0.233 62.731 62.300 0.331 0.000 1.125 239 V CB -1.269 30.784 31.823 0.384 0.000 0.774 239 V HN 0.627 nan 8.190 nan 0.000 0.464 240 G N 0.908 109.795 108.800 0.144 0.000 2.661 240 G HA2 0.000 4.069 3.960 0.182 0.000 0.685 240 G HA3 0.000 4.069 3.960 0.182 0.000 0.685 240 G C -0.220 174.720 174.900 0.067 0.000 1.298 240 G CA -0.235 44.921 45.100 0.093 0.000 0.855 240 G HN 1.348 nan 8.290 nan 0.000 0.560 241 T N -0.095 114.487 114.554 0.047 0.000 2.910 241 T HA 0.644 5.104 4.350 0.182 0.000 0.293 241 T C -1.831 172.893 174.700 0.039 0.000 1.015 241 T CA -0.732 61.388 62.100 0.034 0.000 1.094 241 T CB 1.254 70.136 68.868 0.024 0.000 0.968 241 T HN 0.581 nan 8.240 nan 0.000 0.521 242 P HA 0.324 nan 4.420 nan 0.000 0.269 242 P C 0.616 177.938 177.300 0.037 0.000 1.209 242 P CA -0.210 62.916 63.100 0.043 0.000 0.776 242 P CB 0.045 31.773 31.700 0.047 0.000 0.876 243 G N 0.892 109.715 108.800 0.038 0.000 2.569 243 G HA2 0.298 4.367 3.960 0.182 0.000 0.249 243 G HA3 0.298 4.367 3.960 0.182 0.000 0.249 243 G C 1.196 176.112 174.900 0.026 0.000 1.216 243 G CA 0.008 45.126 45.100 0.030 0.000 0.845 243 G HN 0.550 nan 8.290 nan 0.000 0.568 244 A N 0.543 123.376 122.820 0.021 0.000 1.909 244 A HA -0.250 4.179 4.320 0.182 0.000 0.221 244 A C 2.078 179.672 177.584 0.017 0.000 1.223 244 A CA 2.438 54.484 52.037 0.016 0.000 0.658 244 A CB -0.871 18.137 19.000 0.013 0.000 0.831 244 A HN 0.793 nan 8.150 nan 0.000 0.462 245 E N -1.057 119.155 120.200 0.020 0.000 2.130 245 E HA -0.186 4.273 4.350 0.182 0.000 0.196 245 E C 1.938 178.553 176.600 0.025 0.000 0.998 245 E CA 1.152 57.565 56.400 0.020 0.000 0.806 245 E CB -0.157 29.556 29.700 0.023 0.000 0.738 245 E HN 0.641 nan 8.360 nan 0.000 0.459 246 L N 0.315 121.558 121.223 0.033 0.000 2.162 246 L HA -0.057 4.393 4.340 0.182 0.000 0.205 246 L C 2.142 179.033 176.870 0.036 0.000 1.086 246 L CA 0.540 55.407 54.840 0.046 0.000 0.778 246 L CB -0.043 42.053 42.059 0.061 0.000 0.928 246 L HN 0.238 nan 8.230 nan 0.000 0.446 247 L N -0.075 121.163 121.223 0.025 0.000 2.187 247 L HA -0.253 4.196 4.340 0.182 0.000 0.213 247 L C 2.410 179.276 176.870 -0.007 0.000 1.100 247 L CA 1.171 56.016 54.840 0.009 0.000 0.765 247 L CB -0.411 41.654 42.059 0.010 0.000 0.904 247 L HN 0.226 nan 8.230 nan 0.000 0.437 248 K N 0.199 120.598 120.400 -0.002 0.000 2.280 248 K HA -0.154 4.275 4.320 0.182 0.000 0.202 248 K C 1.636 178.222 176.600 -0.023 0.000 1.047 248 K CA 1.068 57.349 56.287 -0.010 0.000 0.942 248 K CB 0.065 32.564 32.500 -0.002 0.000 0.739 248 K HN 0.301 nan 8.250 nan 0.000 0.457 249 K N 0.111 120.497 120.400 -0.022 0.000 2.358 249 K HA 0.186 4.616 4.320 0.182 0.000 0.197 249 K C 0.023 176.560 176.600 -0.104 0.000 1.025 249 K CA 0.033 56.297 56.287 -0.039 0.000 1.104 249 K CB 0.619 33.120 32.500 0.001 0.000 0.855 249 K HN 0.010 nan 8.250 nan 0.000 0.531 250 I N 1.630 122.130 120.570 -0.118 0.000 2.297 250 I HA 0.005 4.284 4.170 0.182 0.000 0.291 250 I C 1.447 177.458 176.117 -0.176 0.000 1.033 250 I CA -0.325 60.840 61.300 -0.224 0.000 1.253 250 I CB 1.637 39.518 38.000 -0.198 0.000 1.396 250 I HN 0.057 nan 8.210 nan 0.000 0.476 251 S N 3.509 119.086 115.700 -0.205 0.000 2.371 251 S HA -0.098 4.482 4.470 0.182 0.000 0.224 251 S C 1.249 175.780 174.600 -0.115 0.000 1.029 251 S CA 0.509 58.629 58.200 -0.134 0.000 0.978 251 S CB -0.021 63.109 63.200 -0.117 0.000 0.833 251 S HN 0.619 nan 8.310 nan 0.000 0.466 252 S N 2.403 118.017 115.700 -0.143 0.000 2.488 252 S HA 0.110 4.689 4.470 0.182 0.000 0.278 252 S C 1.431 175.992 174.600 -0.065 0.000 1.259 252 S CA -0.159 57.983 58.200 -0.096 0.000 1.061 252 S CB 0.591 63.733 63.200 -0.096 0.000 0.910 252 S HN 0.587 nan 8.310 nan 0.000 0.491 253 E N 4.817 124.992 120.200 -0.043 0.000 2.118 253 E HA -0.141 4.318 4.350 0.182 0.000 0.195 253 E C 1.536 178.133 176.600 -0.006 0.000 0.992 253 E CA 1.899 58.286 56.400 -0.022 0.000 0.804 253 E CB -0.995 28.694 29.700 -0.019 0.000 0.741 253 E HN 0.618 nan 8.360 nan 0.000 0.458 254 S N 1.425 117.119 115.700 -0.010 0.000 2.368 254 S HA -0.006 4.573 4.470 0.182 0.000 0.225 254 S C 2.144 176.776 174.600 0.053 0.000 1.030 254 S CA 1.327 59.529 58.200 0.004 0.000 0.999 254 S CB -0.363 62.825 63.200 -0.020 0.000 0.844 254 S HN 0.595 nan 8.310 nan 0.000 0.459 255 A N 1.864 124.706 122.820 0.037 0.000 1.841 255 A HA -0.076 4.354 4.320 0.182 0.000 0.214 255 A C 2.120 179.750 177.584 0.078 0.000 1.195 255 A CA 1.489 53.570 52.037 0.074 0.000 0.611 255 A CB -0.613 18.363 19.000 -0.041 0.000 0.835 255 A HN 0.362 nan 8.150 nan 0.000 0.443 256 R N -0.188 120.323 120.500 0.018 0.000 2.103 256 R HA -0.187 4.263 4.340 0.182 0.000 0.242 256 R C 2.062 178.391 176.300 0.049 0.000 1.142 256 R CA 2.124 58.236 56.100 0.020 0.000 0.960 256 R CB -0.455 29.842 30.300 -0.006 0.000 0.858 256 R HN 0.761 nan 8.270 nan 0.000 0.439 257 N N -1.112 117.627 118.700 0.065 0.000 2.106 257 N HA -0.191 4.659 4.740 0.182 0.000 0.188 257 N C 1.581 177.182 175.510 0.152 0.000 1.029 257 N CA 1.048 54.148 53.050 0.083 0.000 0.848 257 N CB -0.173 38.353 38.487 0.066 0.000 1.007 257 N HN 0.261 nan 8.380 nan 0.000 0.423 258 Y N 1.468 121.774 120.300 0.010 0.000 2.165 258 Y HA -0.226 4.385 4.550 0.102 0.000 0.286 258 Y C 2.043 177.958 175.900 0.025 0.000 1.155 258 Y CA 0.939 59.050 58.100 0.019 0.000 1.164 258 Y CB 0.033 38.508 38.460 0.025 0.000 0.978 258 Y HN 0.042 nan 8.280 nan 0.000 0.513 259 I N 0.255 120.844 120.570 0.031 0.000 2.163 259 I HA -0.359 3.920 4.170 0.182 0.000 0.240 259 I C 2.397 178.493 176.117 -0.034 0.000 1.081 259 I CA 1.549 62.812 61.300 -0.061 0.000 1.353 259 I CB -0.495 37.507 38.000 0.004 0.000 1.054 259 I HN 0.284 nan 8.210 nan 0.000 0.407 260 Q N -0.104 119.704 119.800 0.013 0.000 2.152 260 Q HA -0.239 4.210 4.340 0.182 0.000 0.206 260 Q C 2.204 178.215 176.000 0.018 0.000 0.985 260 Q CA 1.824 57.638 55.803 0.018 0.000 0.863 260 Q CB -0.263 28.492 28.738 0.029 0.000 0.904 260 Q HN 0.340 nan 8.270 nan 0.000 0.422 261 S N -0.312 115.412 115.700 0.041 0.000 2.559 261 S HA -0.086 4.493 4.470 0.182 0.000 0.250 261 S C 0.198 174.806 174.600 0.013 0.000 0.977 261 S CA 0.337 58.571 58.200 0.057 0.000 0.958 261 S CB -0.059 63.233 63.200 0.153 0.000 0.751 261 S HN 0.163 nan 8.310 nan 0.000 0.534 262 L N 1.322 122.529 121.223 -0.026 0.000 2.406 262 L HA 0.360 4.809 4.340 0.182 0.000 0.270 262 L C -0.261 176.600 176.870 -0.014 0.000 0.982 262 L CA 0.317 55.140 54.840 -0.028 0.000 0.843 262 L CB 0.748 42.769 42.059 -0.063 0.000 1.225 262 L HN 0.225 nan 8.230 nan 0.000 0.412 263 T N 2.213 116.767 114.554 0.001 0.000 5.266 263 T HA -0.113 4.346 4.350 0.182 0.000 0.266 263 T C 0.068 174.774 174.700 0.009 0.000 2.216 263 T CA 1.157 63.262 62.100 0.008 0.000 3.802 263 T CB -0.857 68.019 68.868 0.015 0.000 0.227 263 T HN 0.846 nan 8.240 nan 0.000 1.117 264 Q N 0.117 119.922 119.800 0.008 0.000 3.105 264 Q HA 0.767 5.217 4.340 0.182 0.000 0.280 264 Q C -0.296 175.711 176.000 0.012 0.000 1.042 264 Q CA -1.253 54.556 55.803 0.010 0.000 0.857 264 Q CB 0.900 29.642 28.738 0.008 0.000 1.468 264 Q HN 0.441 nan 8.270 nan 0.000 0.494 265 M N 2.417 122.023 119.600 0.010 0.000 2.427 265 M HA 0.207 4.797 4.480 0.182 0.000 0.345 265 M C -2.062 174.247 176.300 0.016 0.000 1.653 265 M CA -1.263 54.043 55.300 0.010 0.000 1.138 265 M CB -0.174 32.429 32.600 0.005 0.000 1.995 265 M HN 0.397 nan 8.290 nan 0.000 0.459 266 P HA -0.090 nan 4.420 nan 0.000 0.272 266 P C -0.770 176.555 177.300 0.042 0.000 1.239 266 P CA -0.243 62.875 63.100 0.030 0.000 0.807 266 P CB 0.400 32.117 31.700 0.028 0.000 0.951 267 K N 1.240 121.675 120.400 0.058 0.000 2.437 267 K HA -0.034 4.395 4.320 0.182 0.000 0.277 267 K C 1.079 177.731 176.600 0.088 0.000 1.073 267 K CA 0.858 57.198 56.287 0.088 0.000 1.105 267 K CB -0.537 32.021 32.500 0.097 0.000 0.881 267 K HN 0.302 nan 8.250 nan 0.000 0.475 268 M N 2.730 122.388 119.600 0.096 0.000 2.443 268 M HA -0.227 4.363 4.480 0.182 0.000 0.267 268 M C 0.530 176.855 176.300 0.042 0.000 1.069 268 M CA 1.643 56.974 55.300 0.051 0.000 1.085 268 M CB -0.726 31.879 32.600 0.008 0.000 1.243 268 M HN 0.780 nan 8.290 nan 0.000 0.464 269 N N 0.254 118.987 118.700 0.054 0.000 1.960 269 N HA -0.194 4.656 4.740 0.182 0.000 0.299 269 N C 0.417 175.996 175.510 0.116 0.000 1.267 269 N CA -0.281 52.827 53.050 0.097 0.000 0.802 269 N CB 0.382 38.916 38.487 0.078 0.000 1.031 269 N HN 0.161 nan 8.380 nan 0.000 0.490 270 F N 3.044 123.020 119.950 0.043 0.000 2.025 270 F HA -0.281 4.354 4.527 0.179 0.000 0.297 270 F C 2.282 178.152 175.800 0.116 0.000 1.132 270 F CA 2.122 60.179 58.000 0.095 0.000 1.191 270 F CB -0.490 38.588 39.000 0.130 0.000 0.963 270 F HN 0.645 nan 8.300 nan 0.000 0.481 271 A N -0.276 122.824 122.820 0.465 0.000 2.131 271 A HA -0.220 4.210 4.320 0.182 0.000 0.220 271 A C 1.842 179.514 177.584 0.145 0.000 1.158 271 A CA 1.846 54.088 52.037 0.341 0.000 0.665 271 A CB -0.964 18.171 19.000 0.224 0.000 0.795 271 A HN 0.645 nan 8.150 nan 0.000 0.460 272 N N -0.492 118.232 118.700 0.040 0.000 2.353 272 N HA 0.022 4.872 4.740 0.182 0.000 0.185 272 N C 1.101 176.503 175.510 -0.180 0.000 1.098 272 N CA 0.627 53.651 53.050 -0.044 0.000 0.872 272 N CB 0.390 38.859 38.487 -0.030 0.000 0.970 272 N HN 0.316 nan 8.380 nan 0.000 0.467 273 V N 0.115 119.805 119.914 -0.374 0.000 2.951 273 V HA -0.035 4.195 4.120 0.182 0.000 0.255 273 V C 0.395 175.932 176.094 -0.928 0.000 1.088 273 V CA 1.211 63.051 62.300 -0.765 0.000 1.109 273 V CB -0.365 30.820 31.823 -1.063 0.000 0.724 273 V HN 0.153 nan 8.190 nan 0.000 0.471 274 F N -0.591 119.285 119.950 -0.122 0.000 2.879 274 F HA 0.353 4.988 4.527 0.179 0.000 0.354 274 F C 1.458 177.228 175.800 -0.050 0.000 1.291 274 F CA -0.527 57.417 58.000 -0.094 0.000 1.238 274 F CB -0.376 38.565 39.000 -0.099 0.000 1.005 274 F HN 0.072 nan 8.300 nan 0.000 0.508 275 I N -0.413 120.183 120.570 0.043 0.000 2.264 275 I HA -0.027 4.253 4.170 0.182 0.000 0.248 275 I C 2.017 178.158 176.117 0.042 0.000 1.111 275 I CA 1.962 63.285 61.300 0.039 0.000 1.382 275 I CB -0.712 37.289 38.000 0.003 0.000 1.060 275 I HN 0.191 nan 8.210 nan 0.000 0.418 276 G N 0.294 109.116 108.800 0.037 0.000 3.141 276 G HA2 0.541 4.610 3.960 0.182 0.000 0.218 276 G HA3 0.541 4.610 3.960 0.182 0.000 0.218 276 G C 0.609 175.534 174.900 0.042 0.000 1.170 276 G CA 0.215 45.334 45.100 0.032 0.000 0.769 276 G HN 0.698 nan 8.290 nan 0.000 0.546 277 A N 0.350 123.205 122.820 0.058 0.000 2.286 277 A HA 0.499 4.928 4.320 0.182 0.000 0.286 277 A C 0.472 178.068 177.584 0.020 0.000 1.097 277 A CA -0.664 51.398 52.037 0.042 0.000 0.821 277 A CB 0.366 19.389 19.000 0.039 0.000 1.076 277 A HN 0.186 nan 8.150 nan 0.000 0.490 278 N N 1.384 120.093 118.700 0.015 0.000 2.374 278 N HA 0.010 4.859 4.740 0.182 0.000 0.269 278 N C -1.723 173.762 175.510 -0.043 0.000 1.310 278 N CA -1.262 51.797 53.050 0.016 0.000 0.877 278 N CB 0.593 39.136 38.487 0.094 0.000 1.096 278 N HN 0.183 nan 8.380 nan 0.000 0.484 279 P HA -0.189 nan 4.420 nan 0.000 0.218 279 P C 1.387 178.653 177.300 -0.057 0.000 1.152 279 P CA 1.297 64.383 63.100 -0.023 0.000 0.857 279 P CB 0.239 31.939 31.700 -0.001 0.000 0.787 280 L N -1.639 119.550 121.223 -0.056 0.000 2.109 280 L HA -0.097 4.353 4.340 0.182 0.000 0.207 280 L C 2.542 179.212 176.870 -0.333 0.000 1.086 280 L CA 1.322 56.133 54.840 -0.049 0.000 0.760 280 L CB -1.187 40.927 42.059 0.092 0.000 0.910 280 L HN -0.079 nan 8.230 nan 0.000 0.437 281 A N -0.066 122.321 122.820 -0.722 0.000 1.873 281 A HA -0.210 4.219 4.320 0.182 0.000 0.218 281 A C 2.329 179.572 177.584 -0.568 0.000 1.193 281 A CA 2.281 53.666 52.037 -1.087 0.000 0.629 281 A CB -1.040 17.471 19.000 -0.815 0.000 0.826 281 A HN 0.189 nan 8.150 nan 0.000 0.447 282 V N 0.379 120.089 119.914 -0.340 0.000 2.490 282 V HA -0.255 3.974 4.120 0.182 0.000 0.250 282 V C 2.270 178.257 176.094 -0.177 0.000 1.061 282 V CA 2.500 64.666 62.300 -0.223 0.000 1.064 282 V CB -0.867 30.930 31.823 -0.043 0.000 0.670 282 V HN 0.786 nan 8.190 nan 0.000 0.461 283 D N -0.183 120.124 120.400 -0.156 0.000 2.097 283 D HA -0.185 4.564 4.640 0.182 0.000 0.197 283 D C 2.011 178.196 176.300 -0.190 0.000 0.984 283 D CA 1.241 55.182 54.000 -0.098 0.000 0.826 283 D CB -0.108 40.716 40.800 0.040 0.000 0.973 283 D HN 0.264 nan 8.370 nan 0.000 0.460 284 L N 0.370 121.358 121.223 -0.392 0.000 2.012 284 L HA -0.101 4.349 4.340 0.182 0.000 0.210 284 L C 2.142 178.809 176.870 -0.338 0.000 1.073 284 L CA 1.581 56.050 54.840 -0.619 0.000 0.748 284 L CB -0.655 40.927 42.059 -0.795 0.000 0.891 284 L HN 0.232 nan 8.230 nan 0.000 0.431 285 L N -0.747 120.291 121.223 -0.308 0.000 2.127 285 L HA -0.251 4.198 4.340 0.182 0.000 0.211 285 L C 2.534 179.331 176.870 -0.122 0.000 1.089 285 L CA 1.520 56.231 54.840 -0.215 0.000 0.757 285 L CB -0.438 41.439 42.059 -0.304 0.000 0.899 285 L HN 0.423 nan 8.230 nan 0.000 0.434 286 E N -0.083 119.967 120.200 -0.249 0.000 2.153 286 E HA -0.221 4.239 4.350 0.182 0.000 0.194 286 E C 2.022 178.481 176.600 -0.235 0.000 0.988 286 E CA 1.081 57.207 56.400 -0.457 0.000 0.811 286 E CB 0.173 29.570 29.700 -0.505 0.000 0.746 286 E HN 0.387 nan 8.360 nan 0.000 0.466 287 K N -0.543 119.764 120.400 -0.156 0.000 2.365 287 K HA 0.050 4.480 4.320 0.182 0.000 0.197 287 K C 1.826 178.406 176.600 -0.034 0.000 1.042 287 K CA 0.607 56.849 56.287 -0.076 0.000 0.987 287 K CB 0.214 32.679 32.500 -0.058 0.000 0.779 287 K HN 0.139 nan 8.250 nan 0.000 0.484 288 M N 0.169 119.735 119.600 -0.058 0.000 2.429 288 M HA 0.037 4.626 4.480 0.182 0.000 0.265 288 M C 0.765 177.063 176.300 -0.003 0.000 1.120 288 M CA 0.909 56.195 55.300 -0.023 0.000 1.173 288 M CB 0.214 32.771 32.600 -0.072 0.000 1.343 288 M HN -0.024 nan 8.290 nan 0.000 0.464 289 L N 1.794 122.977 121.223 -0.067 0.000 2.727 289 L HA 0.184 4.633 4.340 0.182 0.000 0.237 289 L C -0.652 176.353 176.870 0.224 0.000 1.370 289 L CA -0.566 54.201 54.840 -0.123 0.000 1.248 289 L CB -0.562 41.394 42.059 -0.173 0.000 1.556 289 L HN -0.043 nan 8.230 nan 0.000 0.420 290 V N 1.184 121.276 119.914 0.295 0.000 2.348 290 V HA 0.042 4.272 4.120 0.182 0.000 0.270 290 V C 1.333 177.632 176.094 0.341 0.000 1.037 290 V CA -0.466 61.994 62.300 0.267 0.000 0.872 290 V CB 1.560 33.467 31.823 0.139 0.000 1.002 290 V HN 0.412 nan 8.190 nan 0.000 0.464 291 L N 3.116 124.515 121.223 0.294 0.000 2.026 291 L HA -0.203 4.247 4.340 0.182 0.000 0.231 291 L C 1.529 178.426 176.870 0.045 0.000 1.095 291 L CA 1.927 56.830 54.840 0.106 0.000 0.810 291 L CB -0.675 41.433 42.059 0.081 0.000 0.909 291 L HN 0.775 nan 8.230 nan 0.000 0.444 292 D N -0.955 119.492 120.400 0.077 0.000 2.356 292 D HA -0.036 4.713 4.640 0.182 0.000 0.272 292 D C 1.418 177.758 176.300 0.067 0.000 1.337 292 D CA 0.768 54.810 54.000 0.069 0.000 0.970 292 D CB 0.770 41.611 40.800 0.069 0.000 1.092 292 D HN 0.353 nan 8.370 nan 0.000 0.516 293 S N 2.621 118.346 115.700 0.041 0.000 2.500 293 S HA -0.165 4.415 4.470 0.182 0.000 0.239 293 S C 1.118 175.746 174.600 0.047 0.000 0.989 293 S CA 0.575 58.800 58.200 0.041 0.000 0.951 293 S CB 0.129 63.329 63.200 -0.001 0.000 0.759 293 S HN 0.368 nan 8.310 nan 0.000 0.523 294 D N 1.278 121.707 120.400 0.048 0.000 2.269 294 D HA 0.069 4.819 4.640 0.182 0.000 0.208 294 D C 1.688 178.014 176.300 0.045 0.000 0.963 294 D CA 0.801 54.826 54.000 0.042 0.000 0.864 294 D CB -0.006 40.818 40.800 0.039 0.000 0.936 294 D HN 0.309 nan 8.370 nan 0.000 0.505 295 K N 0.175 120.606 120.400 0.053 0.000 2.355 295 K HA 0.152 4.581 4.320 0.182 0.000 0.198 295 K C 0.510 177.145 176.600 0.059 0.000 1.039 295 K CA -0.267 56.051 56.287 0.051 0.000 1.075 295 K CB 0.718 33.247 32.500 0.049 0.000 0.870 295 K HN -0.030 nan 8.250 nan 0.000 0.540 296 R N 1.146 121.690 120.500 0.073 0.000 2.537 296 R HA 0.151 4.600 4.340 0.182 0.000 0.280 296 R C 0.200 176.542 176.300 0.070 0.000 1.058 296 R CA -0.025 56.127 56.100 0.087 0.000 1.057 296 R CB 0.306 30.676 30.300 0.117 0.000 0.973 296 R HN 0.064 nan 8.270 nan 0.000 0.438 297 I N 2.898 123.505 120.570 0.061 0.000 2.692 297 I HA -0.009 4.270 4.170 0.182 0.000 0.284 297 I C 0.523 176.683 176.117 0.072 0.000 1.159 297 I CA 0.286 61.622 61.300 0.060 0.000 1.423 297 I CB 0.815 38.844 38.000 0.049 0.000 1.380 297 I HN 0.783 nan 8.210 nan 0.000 0.580 298 T N 3.802 118.400 114.554 0.074 0.000 2.849 298 T HA 0.381 4.840 4.350 0.182 0.000 0.284 298 T C 1.148 175.896 174.700 0.080 0.000 1.004 298 T CA -0.131 62.023 62.100 0.089 0.000 1.021 298 T CB 1.602 70.521 68.868 0.084 0.000 1.013 298 T HN 0.727 nan 8.240 nan 0.000 0.527 299 A N 1.679 124.552 122.820 0.089 0.000 1.892 299 A HA 0.075 4.504 4.320 0.182 0.000 0.218 299 A C 2.691 180.275 177.584 0.002 0.000 1.188 299 A CA 2.291 54.336 52.037 0.014 0.000 0.631 299 A CB -1.649 17.327 19.000 -0.040 0.000 0.822 299 A HN 1.325 nan 8.150 nan 0.000 0.447 300 A N -0.959 121.883 122.820 0.037 0.000 1.865 300 A HA -0.242 4.187 4.320 0.182 0.000 0.217 300 A C 2.129 179.740 177.584 0.046 0.000 1.191 300 A CA 1.885 53.948 52.037 0.043 0.000 0.623 300 A CB -0.695 18.343 19.000 0.063 0.000 0.826 300 A HN 0.633 nan 8.150 nan 0.000 0.444 301 Q N -0.709 119.127 119.800 0.060 0.000 2.135 301 Q HA -0.090 4.360 4.340 0.182 0.000 0.204 301 Q C 2.316 178.375 176.000 0.097 0.000 0.981 301 Q CA 1.632 57.478 55.803 0.072 0.000 0.856 301 Q CB -0.394 28.391 28.738 0.078 0.000 0.902 301 Q HN 0.698 nan 8.270 nan 0.000 0.425 302 A N 0.416 123.295 122.820 0.099 0.000 1.968 302 A HA -0.096 4.333 4.320 0.182 0.000 0.217 302 A C 1.975 179.712 177.584 0.255 0.000 1.169 302 A CA 0.686 52.831 52.037 0.180 0.000 0.638 302 A CB -0.517 18.563 19.000 0.132 0.000 0.812 302 A HN 0.308 nan 8.150 nan 0.000 0.446 303 L N -0.994 120.264 121.223 0.057 0.000 2.081 303 L HA -0.241 4.208 4.340 0.182 0.000 0.212 303 L C 2.667 179.488 176.870 -0.083 0.000 1.080 303 L CA 1.360 56.195 54.840 -0.008 0.000 0.754 303 L CB -0.393 41.642 42.059 -0.040 0.000 0.893 303 L HN 0.476 nan 8.230 nan 0.000 0.433 304 A N -2.573 120.159 122.820 -0.146 0.000 2.308 304 A HA -0.023 4.407 4.320 0.182 0.000 0.217 304 A C 0.852 178.465 177.584 0.048 0.000 1.216 304 A CA -0.232 51.632 52.037 -0.288 0.000 0.864 304 A CB -0.501 18.405 19.000 -0.156 0.000 0.902 304 A HN 0.327 nan 8.150 nan 0.000 0.499 305 H N 0.379 119.526 119.070 0.128 0.000 2.764 305 H HA 0.314 4.980 4.556 0.184 0.000 0.341 305 H C 1.362 176.752 175.328 0.102 0.000 1.072 305 H CA 0.425 56.545 56.048 0.120 0.000 1.444 305 H CB 1.228 31.078 29.762 0.145 0.000 1.458 305 H HN 0.170 nan 8.280 nan 0.000 0.572 306 A N 5.109 127.759 122.820 -0.285 0.000 2.204 306 A HA -0.271 4.158 4.320 0.182 0.000 0.220 306 A C 1.751 179.351 177.584 0.025 0.000 1.165 306 A CA 1.382 53.350 52.037 -0.115 0.000 0.671 306 A CB -0.891 17.999 19.000 -0.183 0.000 0.792 306 A HN 0.836 nan 8.150 nan 0.000 0.473 307 Y N -0.969 119.294 120.300 -0.061 0.000 2.509 307 Y HA 0.050 4.709 4.550 0.182 0.000 0.293 307 Y C 0.785 176.476 175.900 -0.349 0.000 1.133 307 Y CA 0.426 58.380 58.100 -0.243 0.000 1.283 307 Y CB -0.210 38.010 38.460 -0.400 0.000 1.001 307 Y HN 0.325 nan 8.280 nan 0.000 0.555 308 F N -1.170 118.897 119.950 0.195 0.000 2.684 308 F HA 0.374 5.010 4.527 0.181 0.000 0.298 308 F C 1.920 177.794 175.800 0.123 0.000 1.120 308 F CA 0.131 58.223 58.000 0.153 0.000 1.332 308 F CB -0.300 38.883 39.000 0.304 0.000 0.986 308 F HN 0.042 nan 8.300 nan 0.000 0.524 309 A N 0.024 122.933 122.820 0.149 0.000 1.948 309 A HA -0.223 4.207 4.320 0.182 0.000 0.220 309 A C 2.238 179.811 177.584 -0.018 0.000 1.177 309 A CA 1.530 53.618 52.037 0.085 0.000 0.636 309 A CB -0.295 18.719 19.000 0.023 0.000 0.815 309 A HN 0.262 nan 8.150 nan 0.000 0.449 310 Q N -1.756 117.967 119.800 -0.129 0.000 2.291 310 Q HA -0.106 4.344 4.340 0.182 0.000 0.205 310 Q C 0.913 176.501 176.000 -0.685 0.000 0.970 310 Q CA 1.477 57.013 55.803 -0.444 0.000 0.876 310 Q CB -0.324 28.024 28.738 -0.649 0.000 0.935 310 Q HN 0.929 nan 8.270 nan 0.000 0.455 311 Y N -2.638 117.565 120.300 -0.163 0.000 2.423 311 Y HA 0.134 4.793 4.550 0.183 0.000 0.257 311 Y C 0.486 176.172 175.900 -0.357 0.000 1.087 311 Y CA -0.717 57.152 58.100 -0.386 0.000 1.258 311 Y CB 0.015 37.994 38.460 -0.803 0.000 1.237 311 Y HN 0.056 nan 8.280 nan 0.000 0.517 312 H N 2.414 121.460 119.070 -0.040 0.000 3.253 312 H HA 0.126 4.791 4.556 0.183 0.000 0.250 312 H C -0.940 174.462 175.328 0.123 0.000 1.051 312 H CA -0.279 55.863 56.048 0.157 0.000 1.458 312 H CB -0.164 29.746 29.762 0.246 0.000 1.549 312 H HN 0.054 nan 8.280 nan 0.000 0.506 313 D N 6.195 126.558 120.400 -0.063 0.000 2.441 313 D HA 0.210 4.959 4.640 0.182 0.000 0.231 313 D C -1.973 174.228 176.300 -0.165 0.000 1.073 313 D CA -2.649 51.245 54.000 -0.178 0.000 0.850 313 D CB 1.737 42.525 40.800 -0.021 0.000 1.062 313 D HN 0.307 nan 8.370 nan 0.000 0.524 314 P HA -0.061 nan 4.420 nan 0.000 0.221 314 P C 0.174 177.491 177.300 0.028 0.000 1.145 314 P CA 0.906 63.976 63.100 -0.049 0.000 0.795 314 P CB 0.358 32.035 31.700 -0.037 0.000 0.775 315 D N -1.892 118.511 120.400 0.004 0.000 2.349 315 D HA -0.008 4.742 4.640 0.182 0.000 0.214 315 D C 0.383 176.703 176.300 0.034 0.000 1.063 315 D CA 0.550 54.564 54.000 0.023 0.000 0.847 315 D CB -0.094 40.711 40.800 0.008 0.000 0.933 315 D HN 0.180 nan 8.370 nan 0.000 0.513 316 D N 0.760 121.189 120.400 0.048 0.000 2.772 316 D HA 0.084 4.834 4.640 0.182 0.000 0.272 316 D C -0.600 175.757 176.300 0.096 0.000 1.314 316 D CA -0.116 53.920 54.000 0.059 0.000 0.835 316 D CB 0.094 40.931 40.800 0.062 0.000 1.080 316 D HN -0.061 nan 8.370 nan 0.000 0.482 317 E N 1.389 121.655 120.200 0.110 0.000 3.651 317 E HA 0.221 4.680 4.350 0.182 0.000 0.220 317 E C -2.346 174.347 176.600 0.155 0.000 1.222 317 E CA -1.559 54.924 56.400 0.138 0.000 1.114 317 E CB 1.204 31.002 29.700 0.163 0.000 1.278 317 E HN 0.255 nan 8.360 nan 0.000 0.412 318 P HA 0.061 nan 4.420 nan 0.000 0.274 318 P C 0.036 177.525 177.300 0.314 0.000 1.256 318 P CA -0.347 62.871 63.100 0.197 0.000 0.795 318 P CB 0.913 32.702 31.700 0.148 0.000 1.038 319 V N -3.058 117.012 119.914 0.260 0.000 3.177 319 V HA 0.882 5.112 4.120 0.182 0.000 0.319 319 V C -0.052 176.149 176.094 0.178 0.000 1.125 319 V CA -1.433 60.982 62.300 0.191 0.000 1.029 319 V CB 0.827 32.704 31.823 0.090 0.000 1.119 319 V HN 0.703 nan 8.190 nan 0.000 0.452 320 A N 0.485 123.209 122.820 -0.161 0.000 2.340 320 A HA 0.535 4.964 4.320 0.182 0.000 0.268 320 A C -0.020 177.597 177.584 0.055 0.000 1.100 320 A CA -0.372 51.512 52.037 -0.256 0.000 0.803 320 A CB -0.163 18.502 19.000 -0.560 0.000 1.043 320 A HN 0.953 nan 8.150 nan 0.000 0.488 321 D N 1.444 121.925 120.400 0.135 0.000 2.390 321 D HA 0.241 4.990 4.640 0.182 0.000 0.236 321 D C -2.203 174.273 176.300 0.293 0.000 1.189 321 D CA -0.355 53.764 54.000 0.199 0.000 0.887 321 D CB -0.074 40.848 40.800 0.203 0.000 1.198 321 D HN 0.228 nan 8.370 nan 0.000 0.444 322 P HA -0.043 nan 4.420 nan 0.000 0.262 322 P C -0.868 176.544 177.300 0.187 0.000 1.182 322 P CA 0.420 63.621 63.100 0.169 0.000 0.761 322 P CB 0.075 31.843 31.700 0.113 0.000 0.795 323 Y N 2.916 123.148 120.300 -0.114 0.000 2.326 323 Y HA 0.315 4.973 4.550 0.181 0.000 0.329 323 Y C -0.576 175.242 175.900 -0.136 0.000 0.973 323 Y CA -1.776 56.125 58.100 -0.332 0.000 1.162 323 Y CB 0.912 38.998 38.460 -0.623 0.000 1.147 323 Y HN 0.238 nan 8.280 nan 0.000 0.456 324 D N 5.312 125.465 120.400 -0.412 0.000 2.402 324 D HA 0.071 4.821 4.640 0.182 0.000 0.235 324 D C -0.026 175.971 176.300 -0.506 0.000 1.226 324 D CA 0.002 53.806 54.000 -0.327 0.000 0.918 324 D CB 0.494 41.247 40.800 -0.078 0.000 1.043 324 D HN 0.746 nan 8.370 nan 0.000 0.506 325 Q N 1.815 121.269 119.800 -0.577 0.000 2.225 325 Q HA 0.107 4.557 4.340 0.182 0.000 0.259 325 Q C 0.730 176.457 176.000 -0.454 0.000 0.872 325 Q CA -0.380 55.049 55.803 -0.623 0.000 1.042 325 Q CB 0.160 28.463 28.738 -0.725 0.000 1.142 325 Q HN 0.335 nan 8.270 nan 0.000 0.463 326 S N 0.759 116.352 115.700 -0.178 0.000 2.419 326 S HA -0.223 4.356 4.470 0.182 0.000 0.233 326 S C 1.629 176.232 174.600 0.004 0.000 1.016 326 S CA 0.906 59.060 58.200 -0.077 0.000 0.974 326 S CB -0.922 62.274 63.200 -0.008 0.000 0.786 326 S HN 0.677 nan 8.310 nan 0.000 0.492 327 F N 2.362 122.378 119.950 0.110 0.000 2.287 327 F HA 0.034 4.671 4.527 0.182 0.000 0.301 327 F C 1.939 177.915 175.800 0.292 0.000 1.069 327 F CA 1.147 59.304 58.000 0.261 0.000 1.372 327 F CB -0.633 38.649 39.000 0.470 0.000 1.056 327 F HN 0.089 nan 8.300 nan 0.000 0.523 328 E N 0.792 120.699 120.200 -0.487 0.000 2.208 328 E HA -0.126 4.333 4.350 0.182 0.000 0.193 328 E C 2.395 178.971 176.600 -0.039 0.000 0.988 328 E CA 1.275 57.471 56.400 -0.341 0.000 0.828 328 E CB -0.286 29.122 29.700 -0.486 0.000 0.763 328 E HN 0.625 nan 8.360 nan 0.000 0.478 329 S N 0.116 115.805 115.700 -0.019 0.000 2.528 329 S HA 0.060 4.639 4.470 0.182 0.000 0.219 329 S C 1.135 175.786 174.600 0.085 0.000 0.985 329 S CA -0.264 57.948 58.200 0.019 0.000 0.914 329 S CB 0.201 63.395 63.200 -0.010 0.000 0.776 329 S HN -0.131 nan 8.310 nan 0.000 0.526 330 R N 2.401 123.000 120.500 0.166 0.000 2.389 330 R HA 0.408 4.857 4.340 0.182 0.000 0.295 330 R C -1.667 174.798 176.300 0.275 0.000 1.075 330 R CA -0.204 56.008 56.100 0.187 0.000 1.005 330 R CB 0.254 30.693 30.300 0.232 0.000 0.987 330 R HN 0.267 nan 8.270 nan 0.000 0.452 331 D N 4.248 124.738 120.400 0.150 0.000 2.460 331 D HA 0.325 5.074 4.640 0.182 0.000 0.232 331 D C -0.439 175.892 176.300 0.052 0.000 1.079 331 D CA -0.177 53.925 54.000 0.171 0.000 0.864 331 D CB 0.675 41.539 40.800 0.107 0.000 1.048 331 D HN 0.194 nan 8.370 nan 0.000 0.523 332 L N 0.770 122.017 121.223 0.040 0.000 2.256 332 L HA 0.537 4.986 4.340 0.182 0.000 0.261 332 L C -0.633 176.163 176.870 -0.124 0.000 1.022 332 L CA -1.455 53.209 54.840 -0.293 0.000 0.828 332 L CB 0.940 42.409 42.059 -0.983 0.000 1.374 332 L HN 0.034 nan 8.230 nan 0.000 0.436 333 L N 0.947 122.058 121.223 -0.187 0.000 2.371 333 L HA 0.256 4.705 4.340 0.182 0.000 0.272 333 L C 1.263 178.140 176.870 0.013 0.000 1.124 333 L CA 0.272 55.082 54.840 -0.050 0.000 0.816 333 L CB 0.770 42.785 42.059 -0.072 0.000 1.129 333 L HN 0.550 nan 8.230 nan 0.000 0.448 334 I N 1.333 121.981 120.570 0.131 0.000 2.113 334 I HA -0.385 3.894 4.170 0.182 0.000 0.242 334 I C 1.602 177.762 176.117 0.071 0.000 1.057 334 I CA 1.511 62.924 61.300 0.190 0.000 1.314 334 I CB 0.007 38.083 38.000 0.127 0.000 1.022 334 I HN 0.695 nan 8.210 nan 0.000 0.408 335 D N 0.465 120.850 120.400 -0.024 0.000 2.149 335 D HA -0.200 4.550 4.640 0.182 0.000 0.198 335 D C 2.092 178.327 176.300 -0.108 0.000 0.990 335 D CA 1.373 55.321 54.000 -0.087 0.000 0.839 335 D CB -0.278 40.472 40.800 -0.083 0.000 0.948 335 D HN 0.508 nan 8.370 nan 0.000 0.460 336 E N -0.368 119.743 120.200 -0.149 0.000 2.072 336 E HA -0.150 4.310 4.350 0.182 0.000 0.191 336 E C 2.193 178.665 176.600 -0.213 0.000 0.985 336 E CA 0.682 56.943 56.400 -0.232 0.000 0.801 336 E CB -0.204 29.276 29.700 -0.367 0.000 0.750 336 E HN 0.439 nan 8.360 nan 0.000 0.452 337 W N 1.641 122.875 121.300 -0.111 0.000 2.363 337 W HA -0.130 4.640 4.660 0.184 0.000 0.296 337 W C 2.472 178.964 176.519 -0.045 0.000 1.212 337 W CA 0.648 57.925 57.345 -0.112 0.000 1.260 337 W CB 0.087 29.549 29.460 0.004 0.000 1.131 337 W HN -0.004 nan 8.180 nan 0.000 0.530 338 K N 0.003 120.436 120.400 0.055 0.000 2.148 338 K HA -0.165 4.264 4.320 0.182 0.000 0.204 338 K C 2.181 178.807 176.600 0.043 0.000 1.050 338 K CA 1.610 57.726 56.287 -0.284 0.000 0.942 338 K CB -0.339 31.728 32.500 -0.722 0.000 0.724 338 K HN -0.018 nan 8.250 nan 0.000 0.446 339 S N 0.279 115.980 115.700 0.002 0.000 2.371 339 S HA -0.045 4.535 4.470 0.182 0.000 0.224 339 S C 1.847 176.508 174.600 0.102 0.000 1.029 339 S CA 0.482 58.697 58.200 0.025 0.000 0.978 339 S CB -0.125 63.045 63.200 -0.049 0.000 0.833 339 S HN 0.236 nan 8.310 nan 0.000 0.466 340 L N 1.799 123.057 121.223 0.059 0.000 1.989 340 L HA -0.058 4.392 4.340 0.182 0.000 0.211 340 L C 2.696 179.778 176.870 0.354 0.000 1.071 340 L CA 2.060 56.950 54.840 0.084 0.000 0.749 340 L CB -1.903 39.983 42.059 -0.287 0.000 0.890 340 L HN 0.312 nan 8.230 nan 0.000 0.431 341 T N -1.746 113.102 114.554 0.489 0.000 2.720 341 T HA -0.271 4.188 4.350 0.182 0.000 0.268 341 T C 1.772 176.709 174.700 0.394 0.000 1.037 341 T CA 1.581 64.035 62.100 0.590 0.000 1.144 341 T CB -0.491 68.836 68.868 0.766 0.000 0.864 341 T HN 0.236 nan 8.240 nan 0.000 0.444 342 Y N 2.522 122.880 120.300 0.097 0.000 2.097 342 Y HA -0.226 4.433 4.550 0.182 0.000 0.282 342 Y C 2.181 178.008 175.900 -0.122 0.000 1.152 342 Y CA 1.749 59.643 58.100 -0.343 0.000 1.136 342 Y CB -0.495 37.635 38.460 -0.549 0.000 0.975 342 Y HN 0.193 nan 8.280 nan 0.000 0.498 343 D N 0.005 120.448 120.400 0.072 0.000 2.133 343 D HA -0.211 4.538 4.640 0.182 0.000 0.192 343 D C 1.982 178.295 176.300 0.022 0.000 1.001 343 D CA 1.695 55.715 54.000 0.034 0.000 0.844 343 D CB -0.440 40.416 40.800 0.094 0.000 0.944 343 D HN 0.401 nan 8.370 nan 0.000 0.447 344 E N 0.476 120.735 120.200 0.098 0.000 2.097 344 E HA -0.119 4.340 4.350 0.182 0.000 0.196 344 E C 2.481 179.117 176.600 0.060 0.000 1.000 344 E CA 0.315 56.773 56.400 0.097 0.000 0.804 344 E CB -0.464 29.298 29.700 0.102 0.000 0.740 344 E HN 0.197 nan 8.360 nan 0.000 0.454 345 V N 1.471 121.375 119.914 -0.015 0.000 2.295 345 V HA -0.219 4.010 4.120 0.182 0.000 0.246 345 V C 2.331 178.389 176.094 -0.060 0.000 1.049 345 V CA 1.203 63.466 62.300 -0.061 0.000 1.024 345 V CB -0.295 31.435 31.823 -0.154 0.000 0.648 345 V HN 0.214 nan 8.190 nan 0.000 0.447 346 I N 0.962 121.416 120.570 -0.192 0.000 2.439 346 I HA -0.094 4.185 4.170 0.182 0.000 0.251 346 I C 2.352 178.460 176.117 -0.015 0.000 1.139 346 I CA 1.981 63.177 61.300 -0.173 0.000 1.438 346 I CB -0.935 36.888 38.000 -0.295 0.000 1.085 346 I HN 0.536 nan 8.210 nan 0.000 0.427 347 S N -0.211 115.505 115.700 0.027 0.000 2.575 347 S HA 0.026 4.605 4.470 0.182 0.000 0.215 347 S C 0.643 175.307 174.600 0.107 0.000 0.966 347 S CA -0.517 57.717 58.200 0.057 0.000 0.911 347 S CB -0.837 62.395 63.200 0.053 0.000 0.780 347 S HN 0.190 nan 8.310 nan 0.000 0.514 348 F N 2.955 122.905 119.950 0.000 0.000 2.572 348 F HA 0.386 5.022 4.527 0.182 0.000 0.370 348 F C -0.340 175.473 175.800 0.022 0.000 1.103 348 F CA -0.370 57.641 58.000 0.018 0.000 1.286 348 F CB 0.661 39.676 39.000 0.025 0.000 1.105 348 F HN -0.044 nan 8.300 nan 0.000 0.583 349 V N 8.458 127.922 119.914 -0.751 0.000 2.350 349 V HA 0.297 4.526 4.120 0.182 0.000 0.285 349 V C -1.937 173.516 176.094 -1.069 0.000 1.014 349 V CA -1.794 60.112 62.300 -0.656 0.000 0.831 349 V CB 0.952 32.593 31.823 -0.303 0.000 1.000 349 V HN 0.677 nan 8.190 nan 0.000 0.433 350 P HA 0.165 nan 4.420 nan 0.000 0.266 350 P C -2.506 174.652 177.300 -0.237 0.000 1.193 350 P CA -0.665 62.206 63.100 -0.382 0.000 0.770 350 P CB -0.213 31.468 31.700 -0.032 0.000 0.836 351 P HA 0.321 nan 4.420 nan 0.000 0.275 351 P C -2.304 174.975 177.300 -0.036 0.000 1.266 351 P CA -1.201 61.863 63.100 -0.060 0.000 0.793 351 P CB -1.144 30.556 31.700 0.000 0.000 1.074 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 352 P CB 0.000 31.688 31.700 -0.020 0.000 0.726