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 3ma3_1_A DATA FIRST_RESID 37 DATA SEQUENCE QYQVGPLLGX XGFGSVYSGI RVSDNLPVAI KHVEKDRISD WGELPNGTRV DATA SEQUENCE PMEVVLLKKV SSGFSGVIRL LDWFERPDSF VLILERPEPV QDLFDFITER DATA SEQUENCE GALQEELARS FFWQVLEAVR HCHNCGVLHR DIKDENILID LNRGELKLID DATA SEQUENCE FGSGALLKDT VYTDFDGTRV YSPPEWIRYH RYHGRSAAVW SLGILLYDMV DATA SEQUENCE CGDIPFEHDE EIIGGQVFFR QRVSXECQHL IRWCLALRPS DRPTFEEIQN DATA SEQUENCE HPWMQDVLLP QETAEIHLH 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 37 Q HA 0.000 nan 4.340 nan 0.000 0.214 37 Q C 0.000 175.691 176.000 -0.515 0.000 1.003 37 Q CA 0.000 55.616 55.803 -0.312 0.000 1.022 37 Q CB 0.000 28.521 28.738 -0.362 0.000 1.108 38 Y N 1.257 121.535 120.300 -0.037 0.000 2.462 38 Y HA 0.463 5.016 4.550 0.005 0.000 0.346 38 Y C -0.386 175.501 175.900 -0.022 0.000 0.976 38 Y CA -0.670 57.422 58.100 -0.014 0.000 1.044 38 Y CB 1.822 40.280 38.460 -0.003 0.000 1.230 38 Y HN -0.058 nan 8.280 nan 0.000 0.455 39 Q N 2.595 122.486 119.800 0.153 0.000 2.303 39 Q HA 0.471 4.813 4.340 0.004 0.000 0.257 39 Q C -1.360 174.695 176.000 0.091 0.000 0.941 39 Q CA -0.632 55.223 55.803 0.086 0.000 0.931 39 Q CB 1.227 30.000 28.738 0.057 0.000 1.215 39 Q HN 0.621 nan 8.270 nan 0.000 0.437 40 V N 4.370 124.313 119.914 0.048 0.000 2.385 40 V HA 0.350 4.473 4.120 0.004 0.000 0.269 40 V C 0.906 177.023 176.094 0.039 0.000 1.043 40 V CA -0.227 62.087 62.300 0.023 0.000 0.906 40 V CB 0.656 32.432 31.823 -0.079 0.000 0.995 40 V HN 0.904 nan 8.190 nan 0.000 0.467 41 G N 6.419 115.273 108.800 0.091 0.000 2.829 41 G HA2 0.565 4.528 3.960 0.004 0.000 0.173 41 G HA3 0.565 4.528 3.960 0.004 0.000 0.173 41 G C -2.448 172.554 174.900 0.170 0.000 1.476 41 G CA -0.642 44.521 45.100 0.105 0.000 1.072 41 G HN 0.626 nan 8.290 nan 0.000 0.577 42 P HA 0.370 nan 4.420 nan 0.000 0.287 42 P C -0.480 176.910 177.300 0.151 0.000 1.279 42 P CA -0.800 62.407 63.100 0.178 0.000 0.867 42 P CB 1.465 33.220 31.700 0.092 0.000 1.127 43 L N 1.626 122.871 121.223 0.037 0.000 2.593 43 L HA -0.061 4.281 4.340 0.004 0.000 0.287 43 L C 1.741 178.551 176.870 -0.100 0.000 1.243 43 L CA 0.877 55.587 54.840 -0.217 0.000 0.890 43 L CB -0.757 41.160 42.059 -0.236 0.000 1.134 43 L HN 0.461 nan 8.230 nan 0.000 0.502 44 L N 2.307 123.458 121.223 -0.120 0.000 2.388 44 L HA 0.318 4.661 4.340 0.004 0.000 0.209 44 L C 1.026 177.854 176.870 -0.071 0.000 1.061 44 L CA 0.484 55.290 54.840 -0.057 0.000 0.834 44 L CB 0.025 42.069 42.059 -0.025 0.000 1.029 44 L HN 0.763 nan 8.230 nan 0.000 0.473 49 F N 0.748 120.668 119.950 -0.049 0.000 2.693 49 F HA 0.706 5.235 4.527 0.004 0.000 0.303 49 F C 1.140 176.917 175.800 -0.038 0.000 1.097 49 F CA 0.668 58.645 58.000 -0.038 0.000 1.330 49 F CB 0.205 39.187 39.000 -0.030 0.000 1.067 49 F HN 0.951 nan 8.300 nan 0.000 0.565 50 G N -0.726 108.043 108.800 -0.051 0.000 2.491 50 G HA2 0.485 4.447 3.960 0.004 0.000 0.327 50 G HA3 0.485 4.447 3.960 0.004 0.000 0.327 50 G C -0.516 174.343 174.900 -0.068 0.000 1.189 50 G CA -0.437 44.635 45.100 -0.047 0.000 0.956 50 G HN 0.300 nan 8.290 nan 0.000 0.491 51 S N -0.388 115.282 115.700 -0.049 0.000 2.652 51 S HA 0.450 4.923 4.470 0.004 0.000 0.252 51 S C -0.742 173.817 174.600 -0.069 0.000 1.219 51 S CA -0.398 57.733 58.200 -0.115 0.000 1.151 51 S CB 1.325 64.513 63.200 -0.020 0.000 1.080 51 S HN 0.540 nan 8.310 nan 0.000 0.481 52 V N 3.846 123.642 119.914 -0.197 0.000 2.483 52 V HA 0.531 4.653 4.120 0.004 0.000 0.297 52 V C -1.256 174.733 176.094 -0.174 0.000 1.027 52 V CA -0.710 61.551 62.300 -0.064 0.000 0.855 52 V CB 0.914 32.719 31.823 -0.030 0.000 0.995 52 V HN 0.770 nan 8.190 nan 0.000 0.424 53 Y N 1.321 121.668 120.300 0.079 0.000 2.487 53 Y HA 0.549 5.101 4.550 0.004 0.000 0.337 53 Y C 0.910 176.838 175.900 0.046 0.000 1.076 53 Y CA -0.386 57.750 58.100 0.059 0.000 1.115 53 Y CB 2.042 40.547 38.460 0.074 0.000 1.235 53 Y HN 0.592 nan 8.280 nan 0.000 0.468 54 S N 0.691 116.510 115.700 0.199 0.000 2.576 54 S HA 0.677 5.150 4.470 0.004 0.000 0.276 54 S C 0.015 174.698 174.600 0.139 0.000 1.339 54 S CA 0.003 58.283 58.200 0.132 0.000 1.039 54 S CB 0.091 63.351 63.200 0.101 0.000 0.902 54 S HN 0.933 nan 8.310 nan 0.000 0.516 55 G N 0.929 109.796 108.800 0.110 0.000 2.698 55 G HA2 0.607 4.570 3.960 0.004 0.000 0.293 55 G HA3 0.607 4.570 3.960 0.004 0.000 0.293 55 G C -1.139 173.836 174.900 0.126 0.000 1.437 55 G CA -0.288 44.881 45.100 0.115 0.000 0.852 55 G HN 1.280 nan 8.290 nan 0.000 0.499 56 I N -1.945 118.719 120.570 0.156 0.000 2.571 56 I HA 0.721 4.893 4.170 0.004 0.000 0.289 56 I C -0.286 175.951 176.117 0.199 0.000 1.115 56 I CA -1.398 59.990 61.300 0.148 0.000 1.045 56 I CB 1.037 39.093 38.000 0.093 0.000 1.238 56 I HN 0.877 nan 8.210 nan 0.000 0.424 57 R N 2.918 123.545 120.500 0.211 0.000 2.370 57 R HA 0.483 4.825 4.340 0.004 0.000 0.309 57 R C 0.705 176.997 176.300 -0.013 0.000 1.059 57 R CA -0.137 56.030 56.100 0.111 0.000 0.981 57 R CB 1.465 31.837 30.300 0.120 0.000 0.972 57 R HN 0.809 nan 8.270 nan 0.000 0.437 58 V N 2.988 122.844 119.914 -0.096 0.000 2.358 58 V HA -0.240 3.883 4.120 0.004 0.000 0.246 58 V C 1.938 177.996 176.094 -0.061 0.000 1.047 58 V CA 2.142 64.404 62.300 -0.063 0.000 1.035 58 V CB -0.286 31.490 31.823 -0.079 0.000 0.658 58 V HN 0.876 nan 8.190 nan 0.000 0.452 59 S N 1.355 116.997 115.700 -0.097 0.000 2.423 59 S HA -0.208 4.265 4.470 0.004 0.000 0.238 59 S C 1.229 175.810 174.600 -0.031 0.000 1.028 59 S CA 1.674 59.833 58.200 -0.068 0.000 1.000 59 S CB -0.317 62.830 63.200 -0.087 0.000 0.797 59 S HN 0.954 nan 8.310 nan 0.000 0.487 60 D N -1.780 118.611 120.400 -0.015 0.000 2.682 60 D HA 0.039 4.681 4.640 0.004 0.000 0.291 60 D C -0.435 175.878 176.300 0.021 0.000 1.585 60 D CA -0.361 53.642 54.000 0.006 0.000 0.845 60 D CB -1.293 39.515 40.800 0.013 0.000 1.323 60 D HN 0.063 nan 8.370 nan 0.000 0.438 61 N N 0.591 119.306 118.700 0.024 0.000 2.693 61 N HA -0.216 4.527 4.740 0.004 0.000 0.249 61 N C -0.145 175.399 175.510 0.055 0.000 1.119 61 N CA 0.375 53.449 53.050 0.040 0.000 0.717 61 N CB -1.617 36.889 38.487 0.031 0.000 1.071 61 N HN 0.450 nan 8.380 nan 0.000 0.555 62 L N 1.420 122.684 121.223 0.068 0.000 2.455 62 L HA 0.248 4.590 4.340 0.004 0.000 0.272 62 L C -1.785 175.143 176.870 0.096 0.000 1.174 62 L CA -0.865 54.023 54.840 0.080 0.000 0.869 62 L CB 0.330 42.444 42.059 0.092 0.000 1.130 62 L HN -0.095 nan 8.230 nan 0.000 0.474 63 P HA 0.125 nan 4.420 nan 0.000 0.267 63 P C -1.168 176.186 177.300 0.090 0.000 1.209 63 P CA -0.034 63.115 63.100 0.082 0.000 0.763 63 P CB 0.727 32.466 31.700 0.065 0.000 0.816 64 V N 0.460 120.433 119.914 0.097 0.000 2.960 64 V HA 0.950 5.073 4.120 0.004 0.000 0.315 64 V C -0.611 175.515 176.094 0.054 0.000 1.087 64 V CA -1.599 60.746 62.300 0.075 0.000 0.982 64 V CB 1.919 33.784 31.823 0.071 0.000 1.039 64 V HN 0.527 nan 8.190 nan 0.000 0.437 65 A N 3.195 126.036 122.820 0.035 0.000 2.318 65 A HA 0.885 5.207 4.320 0.004 0.000 0.324 65 A C -0.610 176.989 177.584 0.025 0.000 1.170 65 A CA -0.676 51.388 52.037 0.044 0.000 0.810 65 A CB 0.739 19.764 19.000 0.042 0.000 1.198 65 A HN 0.894 nan 8.150 nan 0.000 0.484 66 I N 2.448 123.063 120.570 0.074 0.000 2.359 66 I HA 0.299 4.471 4.170 0.004 0.000 0.284 66 I C 0.080 176.293 176.117 0.161 0.000 1.018 66 I CA -0.272 61.062 61.300 0.056 0.000 1.173 66 I CB 1.436 39.475 38.000 0.065 0.000 1.326 66 I HN 0.678 nan 8.210 nan 0.000 0.462 67 K N 6.399 126.834 120.400 0.058 0.000 2.235 67 K HA 0.425 4.747 4.320 0.004 0.000 0.266 67 K C -0.895 175.734 176.600 0.048 0.000 0.980 67 K CA -0.510 55.838 56.287 0.101 0.000 0.849 67 K CB 0.906 33.437 32.500 0.051 0.000 1.098 67 K HN 0.555 nan 8.250 nan 0.000 0.445 68 H N 2.771 121.919 119.070 0.129 0.000 2.459 68 H HA 0.311 4.870 4.556 0.004 0.000 0.332 68 H C -0.717 174.670 175.328 0.097 0.000 1.094 68 H CA -0.888 55.242 56.048 0.137 0.000 1.224 68 H CB 1.900 31.763 29.762 0.169 0.000 1.449 68 H HN 0.441 nan 8.280 nan 0.000 0.484 69 V N 0.865 120.902 119.914 0.204 0.000 2.531 69 V HA 0.330 4.452 4.120 0.004 0.000 0.301 69 V C 0.005 176.197 176.094 0.165 0.000 1.034 69 V CA -0.999 61.380 62.300 0.132 0.000 0.865 69 V CB 2.342 34.193 31.823 0.046 0.000 0.995 69 V HN 0.627 nan 8.190 nan 0.000 0.424 70 E N 3.257 123.530 120.200 0.122 0.000 2.316 70 E HA 0.258 4.610 4.350 0.004 0.000 0.275 70 E C 0.563 177.254 176.600 0.152 0.000 1.029 70 E CA -0.124 56.354 56.400 0.129 0.000 0.871 70 E CB 1.891 31.646 29.700 0.092 0.000 1.022 70 E HN 0.741 nan 8.360 nan 0.000 0.418 71 K N 1.973 122.504 120.400 0.218 0.000 2.152 71 K HA -0.203 4.120 4.320 0.004 0.000 0.206 71 K C 1.765 178.527 176.600 0.271 0.000 1.048 71 K CA 1.646 58.128 56.287 0.325 0.000 0.933 71 K CB -0.053 32.685 32.500 0.395 0.000 0.721 71 K HN 0.667 nan 8.250 nan 0.000 0.447 72 D N 0.697 121.203 120.400 0.176 0.000 2.221 72 D HA -0.131 4.511 4.640 0.004 0.000 0.204 72 D C 1.832 178.203 176.300 0.119 0.000 0.982 72 D CA 0.991 55.074 54.000 0.138 0.000 0.857 72 D CB -0.260 40.596 40.800 0.094 0.000 0.934 72 D HN 0.028 nan 8.370 nan 0.000 0.475 73 R N -1.379 119.177 120.500 0.093 0.000 2.468 73 R HA 0.411 4.754 4.340 0.004 0.000 0.280 73 R C 0.240 176.543 176.300 0.006 0.000 0.963 73 R CA -0.374 55.754 56.100 0.046 0.000 1.083 73 R CB -0.319 29.995 30.300 0.023 0.000 1.200 73 R HN 0.621 nan 8.270 nan 0.000 0.541 74 I N 1.651 122.229 120.570 0.014 0.000 2.301 74 I HA 0.123 4.296 4.170 0.004 0.000 0.292 74 I C 1.494 177.594 176.117 -0.029 0.000 1.046 74 I CA 0.020 61.226 61.300 -0.156 0.000 1.282 74 I CB 1.802 39.513 38.000 -0.483 0.000 1.409 74 I HN 0.201 nan 8.210 nan 0.000 0.484 75 S N 3.430 119.094 115.700 -0.061 0.000 2.470 75 S HA 0.111 4.584 4.470 0.004 0.000 0.222 75 S C 0.587 175.229 174.600 0.069 0.000 1.024 75 S CA 0.095 58.328 58.200 0.056 0.000 0.931 75 S CB 0.234 63.450 63.200 0.026 0.000 0.791 75 S HN 0.545 nan 8.310 nan 0.000 0.513 76 D N 0.705 121.032 120.400 -0.121 0.000 2.303 76 D HA 0.400 5.042 4.640 0.004 0.000 0.236 76 D C -1.715 174.433 176.300 -0.254 0.000 1.068 76 D CA -0.269 53.680 54.000 -0.085 0.000 0.830 76 D CB 1.220 41.959 40.800 -0.100 0.000 1.109 76 D HN 0.346 nan 8.370 nan 0.000 0.496 77 W N 1.117 122.374 121.300 -0.071 0.000 2.781 77 W HA 0.620 5.282 4.660 0.003 0.000 0.345 77 W C 0.498 176.962 176.519 -0.091 0.000 1.085 77 W CA -0.528 56.760 57.345 -0.095 0.000 1.198 77 W CB 2.105 31.528 29.460 -0.062 0.000 1.423 77 W HN 0.338 nan 8.180 nan 0.000 0.532 78 G N -0.551 108.323 108.800 0.125 0.000 2.788 78 G HA2 0.684 4.647 3.960 0.004 0.000 0.293 78 G HA3 0.684 4.647 3.960 0.004 0.000 0.293 78 G C -1.820 173.100 174.900 0.034 0.000 1.392 78 G CA -0.489 44.633 45.100 0.037 0.000 0.810 78 G HN 0.545 nan 8.290 nan 0.000 0.508 79 E N -0.598 119.603 120.200 0.003 0.000 2.288 79 E HA 0.720 5.073 4.350 0.004 0.000 0.268 79 E C -0.570 176.020 176.600 -0.017 0.000 0.885 79 E CA -0.854 55.552 56.400 0.009 0.000 0.767 79 E CB 1.642 31.356 29.700 0.023 0.000 1.220 79 E HN 0.626 nan 8.360 nan 0.000 0.427 80 L N 1.763 122.983 121.223 -0.005 0.000 2.475 80 L HA 0.303 4.646 4.340 0.004 0.000 0.253 80 L C -1.064 175.811 176.870 0.008 0.000 1.198 80 L CA -1.585 53.251 54.840 -0.007 0.000 0.814 80 L CB 0.999 43.083 42.059 0.042 0.000 1.134 80 L HN 0.550 nan 8.230 nan 0.000 0.478 81 P HA -0.230 nan 4.420 nan 0.000 0.219 81 P C 0.479 177.790 177.300 0.019 0.000 1.153 81 P CA 1.816 64.920 63.100 0.008 0.000 0.865 81 P CB -0.225 31.480 31.700 0.009 0.000 0.788 82 N N -2.349 116.372 118.700 0.035 0.000 2.353 82 N HA 0.178 4.920 4.740 0.004 0.000 0.185 82 N C 0.980 176.515 175.510 0.041 0.000 1.098 82 N CA 0.757 53.830 53.050 0.038 0.000 0.872 82 N CB -0.711 37.804 38.487 0.048 0.000 0.970 82 N HN 0.182 nan 8.380 nan 0.000 0.467 83 G N -0.454 108.372 108.800 0.043 0.000 2.203 83 G HA2 -0.230 3.733 3.960 0.004 0.000 0.231 83 G HA3 -0.230 3.733 3.960 0.004 0.000 0.231 83 G C -0.408 174.528 174.900 0.060 0.000 1.058 83 G CA 0.207 45.331 45.100 0.041 0.000 0.781 83 G HN 0.488 nan 8.290 nan 0.000 0.496 84 T N -0.917 113.691 114.554 0.090 0.000 2.875 84 T HA 0.583 4.935 4.350 0.004 0.000 0.284 84 T C 0.442 175.216 174.700 0.123 0.000 0.995 84 T CA -0.680 61.498 62.100 0.129 0.000 1.060 84 T CB 2.236 71.231 68.868 0.212 0.000 0.967 84 T HN 0.495 nan 8.240 nan 0.000 0.476 85 R N 2.318 122.904 120.500 0.143 0.000 2.272 85 R HA 0.442 4.785 4.340 0.004 0.000 0.334 85 R C -0.267 176.197 176.300 0.274 0.000 1.117 85 R CA -0.385 55.811 56.100 0.159 0.000 0.966 85 R CB -0.376 29.978 30.300 0.090 0.000 1.049 85 R HN 0.644 nan 8.270 nan 0.000 0.477 86 V N 2.090 122.080 119.914 0.127 0.000 2.960 86 V HA 0.729 4.851 4.120 0.004 0.000 0.315 86 V C -2.666 173.208 176.094 -0.365 0.000 1.087 86 V CA -3.206 58.969 62.300 -0.208 0.000 0.982 86 V CB 1.929 33.422 31.823 -0.551 0.000 1.039 86 V HN 0.581 nan 8.190 nan 0.000 0.437 87 P HA 0.183 nan 4.420 nan 0.000 0.268 87 P C 0.569 177.513 177.300 -0.594 0.000 1.205 87 P CA -0.164 62.347 63.100 -0.982 0.000 0.771 87 P CB 0.471 31.519 31.700 -1.088 0.000 0.858 88 M N 3.046 122.377 119.600 -0.448 0.000 2.144 88 M HA -0.227 4.256 4.480 0.004 0.000 0.260 88 M C 1.792 177.919 176.300 -0.288 0.000 1.067 88 M CA 1.846 56.974 55.300 -0.286 0.000 1.095 88 M CB -1.062 31.416 32.600 -0.203 0.000 1.365 88 M HN 0.496 nan 8.290 nan 0.000 0.406 89 E N -0.986 119.020 120.200 -0.323 0.000 2.085 89 E HA -0.191 4.162 4.350 0.004 0.000 0.194 89 E C 1.705 178.126 176.600 -0.298 0.000 0.994 89 E CA 1.880 58.130 56.400 -0.249 0.000 0.801 89 E CB -0.087 29.472 29.700 -0.235 0.000 0.743 89 E HN 0.436 nan 8.360 nan 0.000 0.453 90 V N 0.303 119.963 119.914 -0.423 0.000 2.358 90 V HA -0.220 3.902 4.120 0.004 0.000 0.246 90 V C 2.421 178.267 176.094 -0.413 0.000 1.047 90 V CA 1.331 63.331 62.300 -0.500 0.000 1.035 90 V CB -0.226 31.102 31.823 -0.825 0.000 0.658 90 V HN 0.212 nan 8.190 nan 0.000 0.452 91 V N 0.109 119.807 119.914 -0.361 0.000 2.282 91 V HA -0.292 3.830 4.120 0.004 0.000 0.249 91 V C 2.259 178.218 176.094 -0.225 0.000 1.057 91 V CA 2.258 64.405 62.300 -0.255 0.000 1.032 91 V CB -0.552 31.155 31.823 -0.193 0.000 0.645 91 V HN 0.459 nan 8.190 nan 0.000 0.447 92 L N -1.230 119.850 121.223 -0.239 0.000 2.095 92 L HA -0.081 4.261 4.340 0.004 0.000 0.204 92 L C 2.374 178.996 176.870 -0.414 0.000 1.080 92 L CA 1.084 55.769 54.840 -0.258 0.000 0.759 92 L CB -0.541 41.412 42.059 -0.177 0.000 0.914 92 L HN 0.255 nan 8.230 nan 0.000 0.439 93 L N -0.036 120.919 121.223 -0.447 0.000 2.079 93 L HA -0.241 4.101 4.340 0.004 0.000 0.210 93 L C 2.690 179.387 176.870 -0.287 0.000 1.081 93 L CA 1.453 56.020 54.840 -0.454 0.000 0.752 93 L CB -0.404 41.469 42.059 -0.311 0.000 0.896 93 L HN 0.221 nan 8.230 nan 0.000 0.433 94 K N 0.004 120.267 120.400 -0.228 0.000 2.057 94 K HA -0.161 4.161 4.320 0.004 0.000 0.206 94 K C 2.115 178.636 176.600 -0.131 0.000 1.050 94 K CA 1.207 57.408 56.287 -0.143 0.000 0.935 94 K CB 0.057 32.488 32.500 -0.115 0.000 0.715 94 K HN 0.212 nan 8.250 nan 0.000 0.439 95 K N 0.346 120.651 120.400 -0.158 0.000 2.209 95 K HA -0.102 4.221 4.320 0.004 0.000 0.204 95 K C 1.771 178.285 176.600 -0.144 0.000 1.048 95 K CA 1.368 57.575 56.287 -0.134 0.000 0.940 95 K CB 0.140 32.562 32.500 -0.129 0.000 0.729 95 K HN 0.139 nan 8.250 nan 0.000 0.451 96 V N -3.572 116.233 119.914 -0.183 0.000 3.660 96 V HA 0.149 4.271 4.120 0.004 0.000 0.276 96 V C 1.170 177.296 176.094 0.053 0.000 1.317 96 V CA 0.453 62.685 62.300 -0.113 0.000 1.097 96 V CB 0.917 32.638 31.823 -0.170 0.000 0.863 96 V HN -0.032 nan 8.190 nan 0.000 0.438 97 S N 1.491 117.165 115.700 -0.042 0.000 2.556 97 S HA 0.238 4.710 4.470 0.004 0.000 0.216 97 S C 0.948 175.522 174.600 -0.044 0.000 0.970 97 S CA 0.508 58.685 58.200 -0.040 0.000 0.912 97 S CB -0.145 63.011 63.200 -0.074 0.000 0.790 97 S HN 0.894 nan 8.310 nan 0.000 0.504 98 S N 0.975 116.662 115.700 -0.021 0.000 2.525 98 S HA 0.779 5.252 4.470 0.004 0.000 0.290 98 S C 0.471 175.038 174.600 -0.053 0.000 1.152 98 S CA -0.122 58.045 58.200 -0.056 0.000 1.072 98 S CB 1.264 64.439 63.200 -0.041 0.000 1.027 98 S HN 0.634 nan 8.310 nan 0.000 0.500 99 G N 1.227 109.921 108.800 -0.176 0.000 2.828 99 G HA2 -0.097 3.866 3.960 0.004 0.000 0.463 99 G HA3 -0.097 3.866 3.960 0.004 0.000 0.463 99 G C -0.793 173.895 174.900 -0.353 0.000 1.394 99 G CA -0.673 44.285 45.100 -0.236 0.000 0.862 99 G HN 0.801 nan 8.290 nan 0.000 0.540 100 F N 1.512 121.430 119.950 -0.054 0.000 2.384 100 F HA 0.692 5.221 4.527 0.005 0.000 0.338 100 F C 1.171 176.858 175.800 -0.189 0.000 1.103 100 F CA 0.605 58.553 58.000 -0.086 0.000 1.157 100 F CB 1.999 40.967 39.000 -0.053 0.000 1.167 100 F HN 1.089 nan 8.300 nan 0.000 0.529 101 S N 0.211 115.883 115.700 -0.046 0.000 2.655 101 S HA 0.543 5.016 4.470 0.004 0.000 0.266 101 S C -0.054 174.478 174.600 -0.114 0.000 1.149 101 S CA -0.490 57.573 58.200 -0.229 0.000 0.818 101 S CB 1.015 63.788 63.200 -0.712 0.000 1.130 101 S HN 0.844 nan 8.310 nan 0.000 0.476 102 G N -0.030 108.694 108.800 -0.127 0.000 3.440 102 G HA2 0.476 4.439 3.960 0.004 0.000 0.263 102 G HA3 0.476 4.439 3.960 0.004 0.000 0.263 102 G C -0.366 174.511 174.900 -0.038 0.000 1.236 102 G CA -0.074 44.980 45.100 -0.077 0.000 0.927 102 G HN 0.701 nan 8.290 nan 0.000 0.530 103 V N 1.839 121.752 119.914 -0.002 0.000 2.459 103 V HA 0.286 4.409 4.120 0.004 0.000 0.295 103 V C 0.271 176.410 176.094 0.075 0.000 1.029 103 V CA -1.223 61.136 62.300 0.098 0.000 0.874 103 V CB 1.951 33.893 31.823 0.197 0.000 0.985 103 V HN 0.115 nan 8.190 nan 0.000 0.438 104 I N 4.735 125.367 120.570 0.103 0.000 2.741 104 I HA 0.071 4.243 4.170 0.004 0.000 0.288 104 I C 0.841 176.993 176.117 0.058 0.000 1.192 104 I CA 0.662 62.007 61.300 0.075 0.000 1.426 104 I CB 0.033 38.083 38.000 0.082 0.000 1.367 104 I HN 0.597 nan 8.210 nan 0.000 0.563 105 R N 4.980 125.495 120.500 0.024 0.000 2.428 105 R HA 0.400 4.743 4.340 0.004 0.000 0.294 105 R C -0.521 175.778 176.300 -0.001 0.000 1.000 105 R CA -0.992 55.105 56.100 -0.005 0.000 0.960 105 R CB 1.385 31.673 30.300 -0.021 0.000 1.076 105 R HN 0.338 nan 8.270 nan 0.000 0.475 106 L N 4.408 125.619 121.223 -0.021 0.000 2.278 106 L HA 0.152 4.495 4.340 0.004 0.000 0.287 106 L C 0.307 177.191 176.870 0.024 0.000 1.072 106 L CA 0.469 55.308 54.840 -0.001 0.000 0.819 106 L CB 0.625 42.667 42.059 -0.028 0.000 1.176 106 L HN 0.736 nan 8.230 nan 0.000 0.435 107 L N 3.067 124.315 121.223 0.043 0.000 2.249 107 L HA 0.278 4.620 4.340 0.004 0.000 0.207 107 L C 0.265 177.173 176.870 0.064 0.000 1.090 107 L CA 0.414 55.289 54.840 0.057 0.000 0.802 107 L CB -0.088 42.024 42.059 0.089 0.000 0.947 107 L HN 0.680 nan 8.230 nan 0.000 0.453 108 D N -2.187 118.254 120.400 0.068 0.000 2.769 108 D HA 0.260 4.903 4.640 0.004 0.000 0.309 108 D C -2.058 174.271 176.300 0.048 0.000 1.315 108 D CA -0.341 53.648 54.000 -0.019 0.000 0.780 108 D CB 1.501 42.254 40.800 -0.079 0.000 1.312 108 D HN -0.028 nan 8.370 nan 0.000 0.437 109 W N 0.658 121.732 121.300 -0.377 0.000 3.146 109 W HA 0.679 5.342 4.660 0.005 0.000 0.319 109 W C -2.117 174.058 176.519 -0.574 0.000 1.258 109 W CA -0.982 56.193 57.345 -0.285 0.000 1.189 109 W CB 0.025 29.424 29.460 -0.102 0.000 1.412 109 W HN 0.288 nan 8.180 nan 0.000 0.567 110 F N 1.403 121.494 119.950 0.236 0.000 2.576 110 F HA 0.383 4.912 4.527 0.004 0.000 0.313 110 F C 0.055 176.024 175.800 0.281 0.000 1.078 110 F CA -1.056 56.979 58.000 0.058 0.000 0.921 110 F CB 2.506 41.505 39.000 -0.002 0.000 1.232 110 F HN 0.390 nan 8.300 nan 0.000 0.459 111 E N 2.591 122.976 120.200 0.309 0.000 2.191 111 E HA 0.608 4.961 4.350 0.004 0.000 0.278 111 E C -0.948 175.613 176.600 -0.065 0.000 0.972 111 E CA -0.553 55.836 56.400 -0.018 0.000 0.804 111 E CB 1.234 30.924 29.700 -0.017 0.000 1.110 111 E HN 0.643 nan 8.360 nan 0.000 0.394 112 R N 3.475 123.867 120.500 -0.181 0.000 2.919 112 R HA 0.309 4.652 4.340 0.004 0.000 0.260 112 R C -1.860 174.374 176.300 -0.110 0.000 1.067 112 R CA -2.002 54.049 56.100 -0.082 0.000 1.003 112 R CB 0.967 31.258 30.300 -0.016 0.000 1.192 112 R HN 0.401 nan 8.270 nan 0.000 0.488 113 P HA -0.197 nan 4.420 nan 0.000 0.215 113 P C -0.088 177.203 177.300 -0.014 0.000 1.163 113 P CA 1.607 64.692 63.100 -0.026 0.000 0.894 113 P CB 0.239 31.935 31.700 -0.006 0.000 0.791 114 D N -2.250 118.154 120.400 0.005 0.000 2.433 114 D HA 0.119 4.762 4.640 0.004 0.000 0.211 114 D C 0.463 176.803 176.300 0.067 0.000 1.114 114 D CA 0.390 54.416 54.000 0.043 0.000 0.837 114 D CB 0.354 41.184 40.800 0.050 0.000 0.984 114 D HN 0.233 nan 8.370 nan 0.000 0.505 115 S N -0.976 114.735 115.700 0.018 0.000 2.625 115 S HA 0.647 5.120 4.470 0.004 0.000 0.271 115 S C -1.115 173.444 174.600 -0.067 0.000 1.161 115 S CA -0.919 57.328 58.200 0.077 0.000 0.820 115 S CB 1.351 64.645 63.200 0.157 0.000 1.137 115 S HN -0.112 nan 8.310 nan 0.000 0.470 116 F N 0.545 120.568 119.950 0.121 0.000 2.480 116 F HA 0.694 5.223 4.527 0.003 0.000 0.329 116 F C -0.169 175.677 175.800 0.078 0.000 1.091 116 F CA -0.825 57.257 58.000 0.136 0.000 0.972 116 F CB 2.141 41.188 39.000 0.078 0.000 1.150 116 F HN 0.454 nan 8.300 nan 0.000 0.467 117 V N 4.210 124.278 119.914 0.256 0.000 2.513 117 V HA 0.469 4.591 4.120 0.004 0.000 0.299 117 V C -0.735 175.470 176.094 0.186 0.000 1.035 117 V CA -0.729 61.590 62.300 0.031 0.000 0.889 117 V CB 1.647 33.425 31.823 -0.075 0.000 0.988 117 V HN 0.387 nan 8.190 nan 0.000 0.440 118 L N 5.649 126.911 121.223 0.065 0.000 2.333 118 L HA 0.562 4.904 4.340 0.004 0.000 0.280 118 L C -0.429 176.454 176.870 0.022 0.000 1.004 118 L CA -0.351 54.545 54.840 0.092 0.000 0.820 118 L CB 1.721 43.803 42.059 0.038 0.000 1.247 118 L HN 0.372 nan 8.230 nan 0.000 0.416 119 I N 4.982 125.567 120.570 0.024 0.000 2.312 119 I HA 0.447 4.619 4.170 0.004 0.000 0.290 119 I C -0.035 176.077 176.117 -0.008 0.000 1.008 119 I CA -0.374 60.882 61.300 -0.073 0.000 1.226 119 I CB 0.868 38.766 38.000 -0.169 0.000 1.371 119 I HN 0.422 nan 8.210 nan 0.000 0.468 120 L N 4.715 125.935 121.223 -0.006 0.000 2.301 120 L HA 0.470 4.812 4.340 0.004 0.000 0.264 120 L C 0.643 177.532 176.870 0.031 0.000 1.016 120 L CA -0.895 53.957 54.840 0.020 0.000 0.821 120 L CB 1.437 43.512 42.059 0.027 0.000 1.346 120 L HN 0.457 nan 8.230 nan 0.000 0.429 121 E N 1.160 121.383 120.200 0.038 0.000 2.437 121 E HA 0.076 4.428 4.350 0.004 0.000 0.263 121 E C -0.427 176.199 176.600 0.044 0.000 1.030 121 E CA 0.298 56.725 56.400 0.045 0.000 0.934 121 E CB 0.682 30.407 29.700 0.041 0.000 0.943 121 E HN 0.269 nan 8.360 nan 0.000 0.444 122 R N 3.562 124.091 120.500 0.049 0.000 2.468 122 R HA 0.285 4.628 4.340 0.004 0.000 0.302 122 R C -2.660 173.667 176.300 0.045 0.000 1.041 122 R CA -1.857 54.270 56.100 0.045 0.000 0.899 122 R CB 0.940 31.270 30.300 0.051 0.000 1.167 122 R HN 0.258 nan 8.270 nan 0.000 0.483 123 P HA 0.221 nan 4.420 nan 0.000 0.276 123 P C -1.349 175.974 177.300 0.039 0.000 1.252 123 P CA -0.366 62.756 63.100 0.037 0.000 0.802 123 P CB 0.908 32.623 31.700 0.026 0.000 1.035 124 E N 0.298 120.523 120.200 0.042 0.000 2.343 124 E HA 0.320 4.673 4.350 0.004 0.000 0.286 124 E C -2.694 173.934 176.600 0.047 0.000 0.915 124 E CA -1.698 54.728 56.400 0.045 0.000 0.784 124 E CB 1.347 31.074 29.700 0.045 0.000 1.251 124 E HN 0.322 nan 8.360 nan 0.000 0.407 125 P HA 0.311 nan 4.420 nan 0.000 0.281 125 P C -1.185 176.150 177.300 0.058 0.000 1.249 125 P CA -0.552 62.582 63.100 0.057 0.000 0.810 125 P CB 1.454 33.194 31.700 0.066 0.000 1.008 126 V N 1.260 121.208 119.914 0.057 0.000 3.007 126 V HA 0.496 4.619 4.120 0.004 0.000 0.311 126 V C -1.283 174.849 176.094 0.064 0.000 1.120 126 V CA -0.495 61.833 62.300 0.046 0.000 0.980 126 V CB 2.233 34.073 31.823 0.029 0.000 1.033 126 V HN 0.737 nan 8.190 nan 0.000 0.429 127 Q N 2.347 122.184 119.800 0.062 0.000 2.309 127 Q HA 0.397 4.739 4.340 0.004 0.000 0.273 127 Q C -1.649 174.389 176.000 0.063 0.000 1.040 127 Q CA -0.748 55.114 55.803 0.099 0.000 0.834 127 Q CB 2.160 31.014 28.738 0.193 0.000 1.345 127 Q HN 1.004 nan 8.270 nan 0.000 0.414 128 D N 1.770 122.220 120.400 0.084 0.000 2.357 128 D HA -0.021 4.622 4.640 0.004 0.000 0.242 128 D C 0.692 177.068 176.300 0.127 0.000 1.153 128 D CA -0.436 53.605 54.000 0.069 0.000 0.918 128 D CB 0.839 41.684 40.800 0.074 0.000 1.181 128 D HN 0.487 nan 8.370 nan 0.000 0.435 129 L N 1.565 122.836 121.223 0.080 0.000 2.217 129 L HA 0.082 4.425 4.340 0.004 0.000 0.211 129 L C 1.681 178.693 176.870 0.237 0.000 1.107 129 L CA 1.221 56.128 54.840 0.110 0.000 0.783 129 L CB -0.904 41.162 42.059 0.012 0.000 0.919 129 L HN 0.631 nan 8.230 nan 0.000 0.442 130 F N 0.207 120.218 119.950 0.101 0.000 2.084 130 F HA -0.199 4.331 4.527 0.005 0.000 0.296 130 F C 2.129 178.004 175.800 0.124 0.000 1.111 130 F CA 1.850 59.915 58.000 0.108 0.000 1.224 130 F CB -0.189 38.852 39.000 0.067 0.000 0.991 130 F HN 0.142 nan 8.300 nan 0.000 0.471 131 D N 0.106 120.740 120.400 0.390 0.000 2.149 131 D HA -0.237 4.406 4.640 0.004 0.000 0.198 131 D C 2.053 178.437 176.300 0.140 0.000 0.990 131 D CA 1.451 55.598 54.000 0.244 0.000 0.839 131 D CB -0.761 40.182 40.800 0.240 0.000 0.948 131 D HN 0.380 nan 8.370 nan 0.000 0.460 132 F N 1.045 121.022 119.950 0.045 0.000 2.134 132 F HA -0.097 4.432 4.527 0.004 0.000 0.299 132 F C 2.185 177.984 175.800 -0.000 0.000 1.097 132 F CA 1.056 59.084 58.000 0.047 0.000 1.264 132 F CB -0.060 39.002 39.000 0.103 0.000 1.001 132 F HN -0.141 nan 8.300 nan 0.000 0.479 133 I N -0.746 119.919 120.570 0.159 0.000 2.353 133 I HA -0.250 3.923 4.170 0.004 0.000 0.248 133 I C 2.182 178.197 176.117 -0.170 0.000 1.119 133 I CA 1.374 62.667 61.300 -0.012 0.000 1.417 133 I CB -0.747 37.247 38.000 -0.010 0.000 1.078 133 I HN 0.089 nan 8.210 nan 0.000 0.421 134 T N 0.416 114.810 114.554 -0.267 0.000 2.652 134 T HA -0.265 4.088 4.350 0.004 0.000 0.267 134 T C 1.802 176.415 174.700 -0.145 0.000 1.039 134 T CA 1.972 63.924 62.100 -0.246 0.000 1.153 134 T CB -0.323 68.393 68.868 -0.252 0.000 0.863 134 T HN 0.554 nan 8.240 nan 0.000 0.428 135 E N 1.016 121.138 120.200 -0.130 0.000 2.106 135 E HA -0.126 4.227 4.350 0.004 0.000 0.192 135 E C 2.108 178.601 176.600 -0.179 0.000 0.984 135 E CA 0.926 57.250 56.400 -0.127 0.000 0.806 135 E CB -0.046 29.590 29.700 -0.106 0.000 0.750 135 E HN 0.381 nan 8.360 nan 0.000 0.458 136 R N 0.082 120.420 120.500 -0.271 0.000 2.334 136 R HA 0.210 4.553 4.340 0.004 0.000 0.212 136 R C 0.821 177.016 176.300 -0.175 0.000 0.897 136 R CA 0.319 56.255 56.100 -0.274 0.000 1.056 136 R CB 0.885 30.889 30.300 -0.492 0.000 1.046 136 R HN 0.302 nan 8.270 nan 0.000 0.513 137 G N 1.113 109.827 108.800 -0.144 0.000 2.698 137 G HA2 -0.279 3.684 3.960 0.004 0.000 0.233 137 G HA3 -0.279 3.684 3.960 0.004 0.000 0.233 137 G C -0.294 174.557 174.900 -0.082 0.000 1.352 137 G CA -0.593 44.446 45.100 -0.102 0.000 0.879 137 G HN 0.414 nan 8.290 nan 0.000 0.567 138 A N -0.504 122.272 122.820 -0.073 0.000 2.591 138 A HA 0.408 4.731 4.320 0.004 0.000 0.244 138 A C 1.018 178.570 177.584 -0.054 0.000 1.031 138 A CA 0.935 52.930 52.037 -0.070 0.000 0.767 138 A CB -0.367 18.586 19.000 -0.078 0.000 0.942 138 A HN 1.322 nan 8.150 nan 0.000 0.514 139 L N 2.837 124.037 121.223 -0.039 0.000 2.395 139 L HA 0.190 4.532 4.340 0.004 0.000 0.269 139 L C 0.951 177.789 176.870 -0.054 0.000 1.133 139 L CA -0.416 54.400 54.840 -0.041 0.000 0.812 139 L CB 0.574 42.612 42.059 -0.034 0.000 1.125 139 L HN 0.777 nan 8.230 nan 0.000 0.452 140 Q N 1.424 121.187 119.800 -0.063 0.000 2.386 140 Q HA -0.046 4.296 4.340 0.004 0.000 0.282 140 Q C 0.796 176.772 176.000 -0.040 0.000 1.050 140 Q CA 0.095 55.875 55.803 -0.038 0.000 0.918 140 Q CB 0.957 29.693 28.738 -0.003 0.000 1.266 140 Q HN 0.549 nan 8.270 nan 0.000 0.423 141 E N 1.709 121.935 120.200 0.043 0.000 2.077 141 E HA -0.262 4.090 4.350 0.004 0.000 0.193 141 E C 1.602 178.228 176.600 0.043 0.000 0.989 141 E CA 1.063 57.569 56.400 0.177 0.000 0.800 141 E CB 0.076 29.953 29.700 0.296 0.000 0.746 141 E HN 0.661 nan 8.360 nan 0.000 0.452 142 E N 0.673 120.841 120.200 -0.054 0.000 2.114 142 E HA -0.245 4.108 4.350 0.004 0.000 0.199 142 E C 2.134 178.591 176.600 -0.238 0.000 1.008 142 E CA 1.009 57.333 56.400 -0.126 0.000 0.810 142 E CB 0.011 29.708 29.700 -0.006 0.000 0.739 142 E HN 0.085 nan 8.360 nan 0.000 0.456 143 L N 0.466 121.439 121.223 -0.416 0.000 2.044 143 L HA 0.031 4.373 4.340 0.004 0.000 0.205 143 L C 2.239 178.784 176.870 -0.542 0.000 1.075 143 L CA 2.073 56.483 54.840 -0.717 0.000 0.747 143 L CB -0.812 40.659 42.059 -0.979 0.000 0.903 143 L HN 0.135 nan 8.230 nan 0.000 0.435 144 A N -0.147 122.533 122.820 -0.233 0.000 1.940 144 A HA -0.277 4.046 4.320 0.004 0.000 0.219 144 A C 2.558 180.288 177.584 0.243 0.000 1.176 144 A CA 1.974 54.040 52.037 0.049 0.000 0.631 144 A CB -0.705 18.408 19.000 0.189 0.000 0.814 144 A HN 0.541 nan 8.150 nan 0.000 0.446 145 R N -0.502 120.039 120.500 0.069 0.000 2.075 145 R HA -0.111 4.232 4.340 0.004 0.000 0.232 145 R C 2.502 178.852 176.300 0.084 0.000 1.126 145 R CA 1.818 57.848 56.100 -0.116 0.000 0.963 145 R CB -0.384 29.561 30.300 -0.592 0.000 0.858 145 R HN 0.510 nan 8.270 nan 0.000 0.435 146 S N -0.205 115.503 115.700 0.013 0.000 2.356 146 S HA -0.127 4.345 4.470 0.004 0.000 0.223 146 S C 1.814 176.630 174.600 0.360 0.000 1.032 146 S CA 1.055 59.326 58.200 0.118 0.000 1.005 146 S CB -0.346 62.877 63.200 0.038 0.000 0.867 146 S HN 0.358 nan 8.310 nan 0.000 0.449 147 F N 1.096 121.098 119.950 0.086 0.000 2.069 147 F HA 0.027 4.557 4.527 0.005 0.000 0.298 147 F C 2.144 178.044 175.800 0.166 0.000 1.113 147 F CA 0.614 58.666 58.000 0.086 0.000 1.214 147 F CB -1.609 37.424 39.000 0.055 0.000 0.978 147 F HN 0.308 nan 8.300 nan 0.000 0.474 148 F N -0.400 119.735 119.950 0.308 0.000 2.134 148 F HA -0.237 4.292 4.527 0.004 0.000 0.299 148 F C 2.491 178.386 175.800 0.158 0.000 1.097 148 F CA 1.481 59.609 58.000 0.214 0.000 1.264 148 F CB -0.745 38.438 39.000 0.306 0.000 1.001 148 F HN 0.134 nan 8.300 nan 0.000 0.479 149 W N 1.262 122.599 121.300 0.061 0.000 2.335 149 W HA -0.245 4.418 4.660 0.005 0.000 0.311 149 W C 2.052 178.488 176.519 -0.137 0.000 1.213 149 W CA 2.066 59.367 57.345 -0.073 0.000 1.274 149 W CB -0.583 28.868 29.460 -0.015 0.000 1.148 149 W HN 0.172 nan 8.180 nan 0.000 0.498 150 Q N -0.178 119.673 119.800 0.086 0.000 2.119 150 Q HA -0.169 4.173 4.340 0.004 0.000 0.201 150 Q C 2.152 178.029 176.000 -0.205 0.000 0.972 150 Q CA 1.705 57.481 55.803 -0.046 0.000 0.847 150 Q CB -0.378 28.380 28.738 0.033 0.000 0.903 150 Q HN 0.137 nan 8.270 nan 0.000 0.433 151 V N 1.073 120.850 119.914 -0.228 0.000 2.407 151 V HA -0.254 3.868 4.120 0.004 0.000 0.248 151 V C 2.159 177.962 176.094 -0.487 0.000 1.055 151 V CA 1.423 63.535 62.300 -0.313 0.000 1.049 151 V CB -0.437 31.235 31.823 -0.252 0.000 0.662 151 V HN 0.314 nan 8.190 nan 0.000 0.455 152 L N -0.460 120.363 121.223 -0.667 0.000 2.046 152 L HA -0.152 4.190 4.340 0.004 0.000 0.208 152 L C 2.736 179.201 176.870 -0.675 0.000 1.077 152 L CA 1.495 55.839 54.840 -0.827 0.000 0.747 152 L CB -0.640 40.853 42.059 -0.943 0.000 0.896 152 L HN 0.298 nan 8.230 nan 0.000 0.432 153 E N 0.079 119.927 120.200 -0.586 0.000 2.077 153 E HA -0.215 4.138 4.350 0.004 0.000 0.193 153 E C 2.294 178.755 176.600 -0.232 0.000 0.989 153 E CA 1.411 57.577 56.400 -0.391 0.000 0.800 153 E CB -0.217 29.293 29.700 -0.317 0.000 0.746 153 E HN 0.508 nan 8.360 nan 0.000 0.452 154 A N 0.937 123.621 122.820 -0.228 0.000 1.930 154 A HA -0.100 4.223 4.320 0.004 0.000 0.217 154 A C 2.561 180.088 177.584 -0.094 0.000 1.175 154 A CA 1.209 53.176 52.037 -0.117 0.000 0.627 154 A CB -0.436 18.486 19.000 -0.131 0.000 0.815 154 A HN 0.130 nan 8.150 nan 0.000 0.443 155 V N -0.318 119.433 119.914 -0.270 0.000 2.591 155 V HA -0.176 3.947 4.120 0.004 0.000 0.249 155 V C 2.525 178.424 176.094 -0.326 0.000 1.053 155 V CA 1.798 63.900 62.300 -0.329 0.000 1.068 155 V CB -0.806 30.708 31.823 -0.514 0.000 0.689 155 V HN 0.486 nan 8.190 nan 0.000 0.462 156 R N -0.291 120.053 120.500 -0.259 0.000 2.080 156 R HA -0.237 4.105 4.340 0.004 0.000 0.236 156 R C 2.398 178.733 176.300 0.059 0.000 1.137 156 R CA 2.235 58.325 56.100 -0.017 0.000 0.943 156 R CB -0.576 29.693 30.300 -0.053 0.000 0.846 156 R HN 0.663 nan 8.270 nan 0.000 0.431 157 H N -0.003 119.042 119.070 -0.042 0.000 2.353 157 H HA -0.170 4.389 4.556 0.004 0.000 0.298 157 H C 1.982 177.343 175.328 0.054 0.000 1.103 157 H CA 2.148 58.199 56.048 0.005 0.000 1.293 157 H CB -0.318 29.435 29.762 -0.015 0.000 1.372 157 H HN 0.220 nan 8.280 nan 0.000 0.501 158 C N 0.102 119.414 119.300 0.019 0.000 2.432 158 C HA -0.122 4.340 4.460 0.004 0.000 0.277 158 C C 2.556 177.639 174.990 0.155 0.000 1.249 158 C CA 1.244 60.305 59.018 0.072 0.000 1.725 158 C CB -1.150 26.757 27.740 0.279 0.000 2.028 158 C HN 0.723 nan 8.230 nan 0.000 0.477 159 H N -0.007 119.100 119.070 0.061 0.000 2.321 159 H HA -0.136 4.422 4.556 0.004 0.000 0.300 159 H C 2.174 177.502 175.328 0.000 0.000 1.087 159 H CA 1.050 57.134 56.048 0.060 0.000 1.319 159 H CB -0.221 29.610 29.762 0.114 0.000 1.379 159 H HN 0.480 nan 8.280 nan 0.000 0.501 160 N N 0.766 119.534 118.700 0.114 0.000 2.192 160 N HA -0.142 4.601 4.740 0.004 0.000 0.188 160 N C 1.367 176.852 175.510 -0.043 0.000 1.013 160 N CA 0.979 54.042 53.050 0.022 0.000 0.863 160 N CB -0.188 38.302 38.487 0.005 0.000 0.990 160 N HN 0.302 nan 8.380 nan 0.000 0.430 161 C N -0.241 118.993 119.300 -0.110 0.000 2.613 161 C HA 0.297 4.760 4.460 0.004 0.000 0.273 161 C C 1.514 176.464 174.990 -0.066 0.000 1.304 161 C CA 0.165 59.106 59.018 -0.128 0.000 1.702 161 C CB -0.832 26.762 27.740 -0.244 0.000 1.792 161 C HN 0.605 nan 8.230 nan 0.000 0.588 162 G N 0.561 109.348 108.800 -0.022 0.000 2.136 162 G HA2 -0.191 3.772 3.960 0.004 0.000 0.242 162 G HA3 -0.191 3.772 3.960 0.004 0.000 0.242 162 G C -0.119 174.785 174.900 0.008 0.000 0.989 162 G CA 0.320 45.413 45.100 -0.012 0.000 0.682 162 G HN 0.423 nan 8.290 nan 0.000 0.522 163 V N 0.595 120.538 119.914 0.048 0.000 2.487 163 V HA 0.710 4.832 4.120 0.004 0.000 0.298 163 V C -0.025 176.192 176.094 0.205 0.000 1.028 163 V CA -0.965 61.397 62.300 0.102 0.000 0.860 163 V CB 1.794 33.669 31.823 0.087 0.000 0.991 163 V HN 0.364 nan 8.190 nan 0.000 0.427 164 L N 4.141 125.458 121.223 0.157 0.000 2.287 164 L HA 0.463 4.805 4.340 0.004 0.000 0.287 164 L C 1.224 178.213 176.870 0.199 0.000 1.022 164 L CA 0.188 55.127 54.840 0.166 0.000 0.814 164 L CB 0.903 42.971 42.059 0.016 0.000 1.217 164 L HN 0.739 nan 8.230 nan 0.000 0.420 165 H N 4.985 124.134 119.070 0.133 0.000 2.363 165 H HA -0.002 4.557 4.556 0.005 0.000 0.301 165 H C 0.541 175.806 175.328 -0.106 0.000 1.074 165 H CA 1.659 57.678 56.048 -0.049 0.000 1.354 165 H CB 0.516 30.141 29.762 -0.228 0.000 1.397 165 H HN 0.732 nan 8.280 nan 0.000 0.516 166 R N -0.185 120.370 120.500 0.092 0.000 4.000 166 R HA -0.187 4.156 4.340 0.004 0.000 0.362 166 R C -0.587 175.741 176.300 0.047 0.000 1.183 166 R CA 1.108 57.232 56.100 0.039 0.000 1.011 166 R CB -1.567 28.693 30.300 -0.067 0.000 1.501 166 R HN 0.345 nan 8.270 nan 0.000 0.553 167 D N 0.161 120.662 120.400 0.169 0.000 3.007 167 D HA 0.248 4.890 4.640 0.004 0.000 0.363 167 D C -0.349 175.984 176.300 0.055 0.000 1.474 167 D CA -0.283 53.748 54.000 0.051 0.000 0.767 167 D CB 0.302 41.007 40.800 -0.158 0.000 1.227 167 D HN 0.157 nan 8.370 nan 0.000 0.471 168 I N 2.243 122.797 120.570 -0.026 0.000 2.517 168 I HA 0.135 4.307 4.170 0.004 0.000 0.285 168 I C 0.483 176.399 176.117 -0.336 0.000 1.106 168 I CA 0.556 61.721 61.300 -0.225 0.000 1.402 168 I CB 0.204 38.124 38.000 -0.133 0.000 1.399 168 I HN 0.077 nan 8.210 nan 0.000 0.535 169 K N 3.354 123.520 120.400 -0.390 0.000 2.660 169 K HA 0.201 4.524 4.320 0.004 0.000 0.285 169 K C -0.365 176.125 176.600 -0.183 0.000 0.997 169 K CA -0.810 55.117 56.287 -0.599 0.000 0.861 169 K CB 0.916 32.737 32.500 -1.132 0.000 1.469 169 K HN 0.361 nan 8.250 nan 0.000 0.395 170 D N 1.049 121.469 120.400 0.034 0.000 2.182 170 D HA -0.228 4.415 4.640 0.004 0.000 0.201 170 D C 0.848 177.210 176.300 0.103 0.000 0.986 170 D CA 1.627 55.705 54.000 0.130 0.000 0.847 170 D CB -0.162 40.792 40.800 0.256 0.000 0.942 170 D HN 0.701 nan 8.370 nan 0.000 0.467 171 E N -0.330 119.910 120.200 0.068 0.000 2.268 171 E HA -0.049 4.304 4.350 0.004 0.000 0.195 171 E C 0.640 177.208 176.600 -0.053 0.000 0.995 171 E CA 0.522 56.925 56.400 0.005 0.000 0.836 171 E CB -0.163 29.465 29.700 -0.119 0.000 0.763 171 E HN 0.253 nan 8.360 nan 0.000 0.491 172 N N 0.534 119.177 118.700 -0.095 0.000 2.320 172 N HA 0.214 4.956 4.740 0.004 0.000 0.237 172 N C -0.702 174.728 175.510 -0.134 0.000 1.129 172 N CA 0.253 53.236 53.050 -0.111 0.000 0.854 172 N CB 0.643 39.060 38.487 -0.115 0.000 1.083 172 N HN 0.089 nan 8.380 nan 0.000 0.504 173 I N 0.956 121.464 120.570 -0.105 0.000 2.478 173 I HA 0.301 4.474 4.170 0.004 0.000 0.287 173 I C -0.640 175.408 176.117 -0.115 0.000 1.042 173 I CA -0.545 60.675 61.300 -0.133 0.000 1.067 173 I CB 2.213 40.120 38.000 -0.156 0.000 1.233 173 I HN -0.300 nan 8.210 nan 0.000 0.431 174 L N 6.607 127.757 121.223 -0.122 0.000 2.322 174 L HA 0.599 4.942 4.340 0.004 0.000 0.279 174 L C -0.518 176.245 176.870 -0.179 0.000 1.036 174 L CA -0.767 54.010 54.840 -0.105 0.000 0.807 174 L CB 1.834 43.859 42.059 -0.058 0.000 1.226 174 L HN 0.442 nan 8.230 nan 0.000 0.433 175 I N 1.796 122.253 120.570 -0.188 0.000 2.339 175 I HA 0.173 4.346 4.170 0.004 0.000 0.290 175 I C -0.298 175.752 176.117 -0.112 0.000 0.994 175 I CA -0.478 60.666 61.300 -0.259 0.000 1.191 175 I CB 1.595 39.353 38.000 -0.403 0.000 1.343 175 I HN 0.498 nan 8.210 nan 0.000 0.458 176 D N 7.240 127.590 120.400 -0.084 0.000 2.365 176 D HA 0.167 4.810 4.640 0.004 0.000 0.237 176 D C 0.795 177.108 176.300 0.023 0.000 1.190 176 D CA -0.103 53.890 54.000 -0.011 0.000 0.867 176 D CB 1.137 41.937 40.800 -0.000 0.000 1.050 176 D HN 0.479 nan 8.370 nan 0.000 0.491 177 L N 3.287 124.549 121.223 0.064 0.000 2.291 177 L HA -0.084 4.259 4.340 0.004 0.000 0.214 177 L C 1.680 178.666 176.870 0.192 0.000 1.120 177 L CA 0.386 55.300 54.840 0.124 0.000 0.799 177 L CB -0.258 41.896 42.059 0.158 0.000 0.925 177 L HN 0.291 nan 8.230 nan 0.000 0.446 178 N N 0.384 119.189 118.700 0.176 0.000 2.278 178 N HA -0.028 4.715 4.740 0.004 0.000 0.181 178 N C 1.814 177.472 175.510 0.246 0.000 1.023 178 N CA 0.969 54.178 53.050 0.265 0.000 0.862 178 N CB 0.010 38.575 38.487 0.130 0.000 1.003 178 N HN 0.237 nan 8.380 nan 0.000 0.431 179 R N -0.136 120.437 120.500 0.122 0.000 2.276 179 R HA 0.183 4.525 4.340 0.004 0.000 0.196 179 R C 0.660 176.991 176.300 0.051 0.000 0.961 179 R CA 0.524 56.671 56.100 0.078 0.000 1.024 179 R CB 0.150 30.477 30.300 0.047 0.000 0.940 179 R HN 0.186 nan 8.270 nan 0.000 0.480 180 G N 2.093 110.922 108.800 0.049 0.000 2.249 180 G HA2 -0.301 3.662 3.960 0.004 0.000 0.273 180 G HA3 -0.301 3.662 3.960 0.004 0.000 0.273 180 G C -0.455 174.460 174.900 0.025 0.000 1.036 180 G CA 0.238 45.367 45.100 0.048 0.000 0.824 180 G HN 0.395 nan 8.290 nan 0.000 0.504 181 E N -0.845 119.343 120.200 -0.020 0.000 2.179 181 E HA 0.606 4.959 4.350 0.004 0.000 0.275 181 E C -0.295 176.227 176.600 -0.130 0.000 0.945 181 E CA -1.031 55.340 56.400 -0.048 0.000 0.792 181 E CB 1.551 31.237 29.700 -0.022 0.000 1.125 181 E HN 0.083 nan 8.360 nan 0.000 0.397 182 L N 3.031 124.150 121.223 -0.173 0.000 2.325 182 L HA 0.333 4.676 4.340 0.004 0.000 0.279 182 L C -0.231 176.551 176.870 -0.148 0.000 1.054 182 L CA -0.329 54.366 54.840 -0.242 0.000 0.804 182 L CB 0.737 42.594 42.059 -0.336 0.000 1.200 182 L HN 0.277 nan 8.230 nan 0.000 0.436 183 K N 3.865 124.186 120.400 -0.131 0.000 2.376 183 K HA 0.446 4.769 4.320 0.004 0.000 0.257 183 K C -0.863 175.687 176.600 -0.083 0.000 0.939 183 K CA -0.586 55.655 56.287 -0.076 0.000 0.809 183 K CB 2.149 34.627 32.500 -0.035 0.000 1.121 183 K HN 0.479 nan 8.250 nan 0.000 0.425 184 L N 4.735 125.915 121.223 -0.071 0.000 2.416 184 L HA 0.325 4.667 4.340 0.004 0.000 0.272 184 L C 0.502 177.368 176.870 -0.007 0.000 1.161 184 L CA -0.182 54.588 54.840 -0.117 0.000 0.845 184 L CB 0.331 42.291 42.059 -0.166 0.000 1.119 184 L HN 0.579 nan 8.230 nan 0.000 0.464 185 I N -0.516 120.022 120.570 -0.053 0.000 3.206 185 I HA 0.547 4.720 4.170 0.004 0.000 0.313 185 I C -0.753 175.372 176.117 0.014 0.000 1.103 185 I CA -0.906 60.418 61.300 0.040 0.000 0.985 185 I CB 1.812 39.823 38.000 0.018 0.000 1.240 185 I HN 0.492 nan 8.210 nan 0.000 0.464 186 D N 1.556 121.979 120.400 0.038 0.000 4.044 186 D HA -0.221 4.422 4.640 0.004 0.000 0.242 186 D C -0.688 175.406 176.300 -0.344 0.000 1.076 186 D CA 0.694 54.653 54.000 -0.068 0.000 1.171 186 D CB -0.801 39.939 40.800 -0.100 0.000 0.866 186 D HN 0.581 nan 8.370 nan 0.000 0.413 187 F N 0.494 120.311 119.950 -0.221 0.000 2.663 187 F HA 0.321 4.850 4.527 0.004 0.000 0.299 187 F C 2.302 177.909 175.800 -0.321 0.000 1.143 187 F CA 0.226 58.018 58.000 -0.347 0.000 1.387 187 F CB 0.544 39.432 39.000 -0.187 0.000 1.019 187 F HN 0.397 nan 8.300 nan 0.000 0.523 188 G N -0.841 107.844 108.800 -0.192 0.000 2.598 188 G HA2 -0.139 3.824 3.960 0.004 0.000 0.215 188 G HA3 -0.139 3.824 3.960 0.004 0.000 0.215 188 G C 1.397 176.156 174.900 -0.234 0.000 1.131 188 G CA 0.575 45.560 45.100 -0.192 0.000 0.785 188 G HN 0.314 nan 8.290 nan 0.000 0.539 189 S N -0.086 115.432 115.700 -0.303 0.000 2.568 189 S HA 0.375 4.848 4.470 0.004 0.000 0.232 189 S C 1.251 175.682 174.600 -0.283 0.000 0.975 189 S CA -0.138 57.868 58.200 -0.323 0.000 0.949 189 S CB 0.836 63.787 63.200 -0.415 0.000 0.829 189 S HN 0.502 nan 8.310 nan 0.000 0.479 190 G N 1.189 109.853 108.800 -0.227 0.000 2.563 190 G HA2 0.740 4.703 3.960 0.004 0.000 0.283 190 G HA3 0.740 4.703 3.960 0.004 0.000 0.283 190 G C -0.478 174.386 174.900 -0.060 0.000 1.309 190 G CA -0.092 44.931 45.100 -0.128 0.000 1.022 190 G HN 0.500 nan 8.290 nan 0.000 0.501 191 A N -1.412 121.410 122.820 0.003 0.000 2.602 191 A HA 0.629 4.952 4.320 0.004 0.000 0.290 191 A C -0.635 176.994 177.584 0.075 0.000 1.114 191 A CA -0.762 51.304 52.037 0.050 0.000 0.683 191 A CB 0.640 19.726 19.000 0.143 0.000 1.281 191 A HN 0.706 nan 8.150 nan 0.000 0.416 192 L N 1.018 122.283 121.223 0.070 0.000 2.490 192 L HA 0.122 4.465 4.340 0.004 0.000 0.274 192 L C 0.155 177.093 176.870 0.114 0.000 1.201 192 L CA -0.271 54.602 54.840 0.056 0.000 0.869 192 L CB 0.320 42.391 42.059 0.021 0.000 1.123 192 L HN 0.688 nan 8.230 nan 0.000 0.484 193 L N 5.853 127.119 121.223 0.073 0.000 2.455 193 L HA 0.201 4.543 4.340 0.004 0.000 0.272 193 L C 0.079 176.977 176.870 0.047 0.000 1.174 193 L CA 0.530 55.414 54.840 0.074 0.000 0.869 193 L CB 0.084 42.118 42.059 -0.042 0.000 1.130 193 L HN 0.639 nan 8.230 nan 0.000 0.474 194 K N 2.180 122.616 120.400 0.060 0.000 2.466 194 K HA 0.475 4.798 4.320 0.004 0.000 0.260 194 K C -0.808 175.765 176.600 -0.045 0.000 1.011 194 K CA -0.866 55.385 56.287 -0.060 0.000 0.871 194 K CB 1.421 33.807 32.500 -0.190 0.000 1.404 194 K HN 0.369 nan 8.250 nan 0.000 0.450 195 D N 0.967 121.335 120.400 -0.053 0.000 2.349 195 D HA 0.000 4.643 4.640 0.004 0.000 0.214 195 D C 0.241 176.563 176.300 0.037 0.000 1.063 195 D CA 0.520 54.518 54.000 -0.003 0.000 0.847 195 D CB 0.556 41.344 40.800 -0.020 0.000 0.933 195 D HN 0.725 nan 8.370 nan 0.000 0.513 196 T N -1.818 112.690 114.554 -0.076 0.000 2.862 196 T HA 0.352 4.705 4.350 0.004 0.000 0.276 196 T C 0.544 175.089 174.700 -0.258 0.000 0.974 196 T CA -0.775 61.271 62.100 -0.090 0.000 0.966 196 T CB 2.011 70.789 68.868 -0.150 0.000 1.072 196 T HN -0.198 nan 8.240 nan 0.000 0.538 197 V N 1.265 120.983 119.914 -0.328 0.000 2.740 197 V HA 0.255 4.377 4.120 0.004 0.000 0.303 197 V C -1.109 174.666 176.094 -0.532 0.000 1.054 197 V CA -0.369 61.582 62.300 -0.582 0.000 1.106 197 V CB -0.374 31.198 31.823 -0.417 0.000 0.957 197 V HN 0.759 nan 8.190 nan 0.000 0.486 198 Y N 3.662 123.608 120.300 -0.590 0.000 2.323 198 Y HA 0.405 4.957 4.550 0.003 0.000 0.331 198 Y C 1.300 176.962 175.900 -0.398 0.000 1.092 198 Y CA 0.049 57.809 58.100 -0.566 0.000 1.150 198 Y CB 1.921 39.762 38.460 -1.033 0.000 1.200 198 Y HN 0.737 nan 8.280 nan 0.000 0.472 199 T N -3.159 111.436 114.554 0.069 0.000 3.040 199 T HA 0.130 4.482 4.350 0.004 0.000 0.266 199 T C -0.321 174.692 174.700 0.522 0.000 1.005 199 T CA -0.358 61.930 62.100 0.313 0.000 0.906 199 T CB -0.148 68.850 68.868 0.217 0.000 1.082 199 T HN 0.647 nan 8.240 nan 0.000 0.531 200 D N 0.349 120.958 120.400 0.349 0.000 2.419 200 D HA 0.570 5.213 4.640 0.004 0.000 0.234 200 D C -1.300 175.086 176.300 0.142 0.000 1.014 200 D CA -0.891 53.297 54.000 0.315 0.000 0.919 200 D CB 2.432 43.361 40.800 0.216 0.000 1.366 200 D HN 0.160 nan 8.370 nan 0.000 0.490 201 F N -0.942 118.861 119.950 -0.247 0.000 2.683 201 F HA 0.351 4.881 4.527 0.004 0.000 0.333 201 F C -1.221 174.399 175.800 -0.300 0.000 1.160 201 F CA -0.008 57.684 58.000 -0.514 0.000 1.099 201 F CB 1.254 39.400 39.000 -1.423 0.000 1.344 201 F HN 0.496 nan 8.300 nan 0.000 0.534 202 D N 3.299 123.136 120.400 -0.938 0.000 2.535 202 D HA 0.510 5.152 4.640 0.004 0.000 0.229 202 D C 0.709 176.498 176.300 -0.852 0.000 1.238 202 D CA 0.326 53.931 54.000 -0.658 0.000 0.824 202 D CB 0.379 40.980 40.800 -0.332 0.000 1.045 202 D HN 0.896 nan 8.370 nan 0.000 0.500 203 G N -0.507 107.279 108.800 -1.690 0.000 2.494 203 G HA2 0.439 4.402 3.960 0.004 0.000 0.270 203 G HA3 0.439 4.402 3.960 0.004 0.000 0.270 203 G C 0.383 175.045 174.900 -0.397 0.000 1.423 203 G CA 0.114 44.615 45.100 -0.998 0.000 1.055 203 G HN 0.220 nan 8.290 nan 0.000 0.536 204 T N 0.108 114.651 114.554 -0.018 0.000 2.749 204 T HA 0.209 4.562 4.350 0.004 0.000 0.295 204 T C 1.480 176.386 174.700 0.343 0.000 0.936 204 T CA -0.294 61.886 62.100 0.135 0.000 1.060 204 T CB 1.696 70.613 68.868 0.082 0.000 0.904 204 T HN 0.522 nan 8.240 nan 0.000 0.500 205 R N 2.723 123.404 120.500 0.302 0.000 2.075 205 R HA -0.083 4.259 4.340 0.004 0.000 0.232 205 R C 2.220 178.677 176.300 0.263 0.000 1.126 205 R CA 1.522 57.813 56.100 0.319 0.000 0.963 205 R CB -0.399 30.053 30.300 0.253 0.000 0.858 205 R HN 0.634 nan 8.270 nan 0.000 0.435 206 V N -1.905 118.163 119.914 0.257 0.000 3.078 206 V HA -0.140 3.983 4.120 0.004 0.000 0.265 206 V C 1.042 177.270 176.094 0.223 0.000 1.122 206 V CA 1.273 63.702 62.300 0.215 0.000 1.141 206 V CB -0.821 31.089 31.823 0.146 0.000 0.735 206 V HN 0.274 nan 8.190 nan 0.000 0.498 207 Y N 1.440 121.862 120.300 0.205 0.000 2.458 207 Y HA 0.357 4.910 4.550 0.004 0.000 0.256 207 Y C 1.662 177.724 175.900 0.270 0.000 1.159 207 Y CA 0.187 58.436 58.100 0.248 0.000 1.261 207 Y CB 0.357 38.923 38.460 0.177 0.000 1.119 207 Y HN 0.412 nan 8.280 nan 0.000 0.524 208 S N 1.115 116.939 115.700 0.208 0.000 2.586 208 S HA 0.434 4.907 4.470 0.004 0.000 0.274 208 S C -2.747 171.627 174.600 -0.376 0.000 1.281 208 S CA -1.612 56.457 58.200 -0.218 0.000 1.035 208 S CB 1.524 64.465 63.200 -0.432 0.000 0.962 208 S HN -0.102 nan 8.310 nan 0.000 0.512 209 P HA 0.340 nan 4.420 nan 0.000 0.278 209 P C -1.994 174.840 177.300 -0.776 0.000 1.266 209 P CA -2.009 60.307 63.100 -1.306 0.000 0.807 209 P CB 0.019 31.192 31.700 -0.879 0.000 1.094 210 P HA -0.181 nan 4.420 nan 0.000 0.218 210 P C 1.243 178.372 177.300 -0.286 0.000 1.149 210 P CA 1.610 64.414 63.100 -0.493 0.000 0.817 210 P CB -0.147 31.276 31.700 -0.461 0.000 0.785 211 E N -0.467 119.629 120.200 -0.172 0.000 2.204 211 E HA -0.199 4.154 4.350 0.004 0.000 0.195 211 E C 2.122 178.787 176.600 0.108 0.000 0.990 211 E CA 0.880 57.325 56.400 0.074 0.000 0.821 211 E CB -1.421 28.374 29.700 0.159 0.000 0.750 211 E HN 0.463 nan 8.360 nan 0.000 0.477 212 W N 1.645 122.835 121.300 -0.184 0.000 2.441 212 W HA -0.101 4.561 4.660 0.003 0.000 0.302 212 W C 1.738 178.136 176.519 -0.202 0.000 1.191 212 W CA 0.452 57.680 57.345 -0.195 0.000 1.327 212 W CB 0.039 29.212 29.460 -0.479 0.000 1.128 212 W HN -0.079 nan 8.180 nan 0.000 0.522 213 I N 1.508 121.854 120.570 -0.372 0.000 2.127 213 I HA -0.275 3.897 4.170 0.004 0.000 0.241 213 I C 2.548 178.398 176.117 -0.445 0.000 1.075 213 I CA 1.688 62.729 61.300 -0.432 0.000 1.334 213 I CB -1.445 36.389 38.000 -0.277 0.000 1.040 213 I HN 0.054 nan 8.210 nan 0.000 0.405 214 R N -0.858 119.369 120.500 -0.456 0.000 2.093 214 R HA -0.104 4.239 4.340 0.004 0.000 0.224 214 R C 1.529 177.428 176.300 -0.668 0.000 1.101 214 R CA 1.212 56.915 56.100 -0.660 0.000 0.979 214 R CB 0.003 29.693 30.300 -1.017 0.000 0.877 214 R HN 0.359 nan 8.270 nan 0.000 0.441 215 Y N -2.292 117.931 120.300 -0.127 0.000 2.527 215 Y HA 0.224 4.776 4.550 0.004 0.000 0.247 215 Y C 0.131 176.027 175.900 -0.007 0.000 1.138 215 Y CA -0.491 57.573 58.100 -0.059 0.000 1.228 215 Y CB 0.237 38.688 38.460 -0.015 0.000 1.252 215 Y HN 0.111 nan 8.280 nan 0.000 0.531 216 H N 1.608 120.564 119.070 -0.191 0.000 2.862 216 H HA -0.157 4.402 4.556 0.005 0.000 0.290 216 H C -0.277 175.219 175.328 0.280 0.000 1.211 216 H CA 1.205 57.066 56.048 -0.312 0.000 1.140 216 H CB -0.672 28.930 29.762 -0.267 0.000 1.341 216 H HN 0.597 nan 8.280 nan 0.000 0.392 217 R N -0.374 120.416 120.500 0.483 0.000 2.707 217 R HA 0.599 4.942 4.340 0.004 0.000 0.272 217 R C -1.403 175.132 176.300 0.393 0.000 1.011 217 R CA -0.740 55.579 56.100 0.365 0.000 0.893 217 R CB 2.088 32.481 30.300 0.155 0.000 1.233 217 R HN 0.100 nan 8.270 nan 0.000 0.464 218 Y N -2.244 118.114 120.300 0.096 0.000 2.677 218 Y HA 0.506 5.058 4.550 0.004 0.000 0.334 218 Y C -1.509 174.358 175.900 -0.055 0.000 1.196 218 Y CA -1.407 56.714 58.100 0.034 0.000 1.059 218 Y CB 0.999 39.455 38.460 -0.008 0.000 1.315 218 Y HN 0.721 nan 8.280 nan 0.000 0.455 219 H N 0.025 119.221 119.070 0.209 0.000 2.502 219 H HA 0.511 5.070 4.556 0.005 0.000 0.338 219 H C 0.906 176.401 175.328 0.280 0.000 1.155 219 H CA 0.106 56.268 56.048 0.191 0.000 1.237 219 H CB 2.090 31.913 29.762 0.101 0.000 1.534 219 H HN 0.997 nan 8.280 nan 0.000 0.523 220 G N 0.790 109.818 108.800 0.380 0.000 2.433 220 G HA2 -0.223 3.740 3.960 0.004 0.000 0.216 220 G HA3 -0.223 3.740 3.960 0.004 0.000 0.216 220 G C 1.520 176.506 174.900 0.144 0.000 1.186 220 G CA 0.460 45.681 45.100 0.203 0.000 0.779 220 G HN 0.504 nan 8.290 nan 0.000 0.543 221 R N 0.440 120.992 120.500 0.086 0.000 2.073 221 R HA -0.035 4.308 4.340 0.004 0.000 0.229 221 R C 3.159 179.524 176.300 0.107 0.000 1.120 221 R CA 1.486 57.604 56.100 0.030 0.000 0.967 221 R CB -0.254 29.958 30.300 -0.147 0.000 0.862 221 R HN 0.528 nan 8.270 nan 0.000 0.436 222 S N 0.285 116.061 115.700 0.126 0.000 2.402 222 S HA -0.050 4.422 4.470 0.004 0.000 0.229 222 S C 2.116 176.842 174.600 0.210 0.000 1.021 222 S CA 0.911 59.204 58.200 0.155 0.000 0.974 222 S CB 0.007 63.297 63.200 0.149 0.000 0.800 222 S HN 0.338 nan 8.310 nan 0.000 0.484 223 A N 1.898 124.839 122.820 0.202 0.000 1.929 223 A HA 0.466 4.789 4.320 0.004 0.000 0.216 223 A C 2.503 180.201 177.584 0.190 0.000 1.176 223 A CA 1.314 53.429 52.037 0.130 0.000 0.628 223 A CB -1.342 17.649 19.000 -0.014 0.000 0.816 223 A HN 0.796 nan 8.150 nan 0.000 0.444 224 A N -0.380 122.576 122.820 0.227 0.000 1.902 224 A HA -0.031 4.292 4.320 0.004 0.000 0.217 224 A C 2.201 179.973 177.584 0.312 0.000 1.181 224 A CA 1.838 54.048 52.037 0.289 0.000 0.623 224 A CB -0.913 18.343 19.000 0.427 0.000 0.818 224 A HN 0.372 nan 8.150 nan 0.000 0.443 225 V N -1.055 119.060 119.914 0.335 0.000 2.343 225 V HA -0.249 3.874 4.120 0.004 0.000 0.247 225 V C 2.248 178.492 176.094 0.249 0.000 1.051 225 V CA 1.715 64.189 62.300 0.291 0.000 1.036 225 V CB -0.910 31.053 31.823 0.233 0.000 0.654 225 V HN 0.861 nan 8.190 nan 0.000 0.451 226 W N 1.621 122.984 121.300 0.106 0.000 2.333 226 W HA -0.269 4.395 4.660 0.005 0.000 0.316 226 W C 2.814 179.394 176.519 0.101 0.000 1.215 226 W CA 2.635 60.031 57.345 0.085 0.000 1.278 226 W CB -0.610 28.886 29.460 0.059 0.000 1.154 226 W HN 0.495 nan 8.180 nan 0.000 0.486 227 S N 0.721 116.661 115.700 0.399 0.000 2.400 227 S HA -0.232 4.241 4.470 0.004 0.000 0.232 227 S C 2.044 176.796 174.600 0.253 0.000 1.025 227 S CA 1.558 59.976 58.200 0.363 0.000 0.993 227 S CB -0.958 62.459 63.200 0.363 0.000 0.808 227 S HN 0.357 nan 8.310 nan 0.000 0.478 228 L N 1.047 122.391 121.223 0.202 0.000 2.179 228 L HA 0.156 4.498 4.340 0.004 0.000 0.208 228 L C 2.957 179.953 176.870 0.211 0.000 1.096 228 L CA 0.886 55.883 54.840 0.262 0.000 0.779 228 L CB -0.910 41.280 42.059 0.219 0.000 0.922 228 L HN 0.524 nan 8.230 nan 0.000 0.443 229 G N 0.282 109.085 108.800 0.004 0.000 2.408 229 G HA2 -0.192 3.771 3.960 0.004 0.000 0.217 229 G HA3 -0.192 3.771 3.960 0.004 0.000 0.217 229 G C 1.512 176.248 174.900 -0.273 0.000 1.150 229 G CA 0.312 45.302 45.100 -0.183 0.000 0.776 229 G HN 0.122 nan 8.290 nan 0.000 0.542 230 I N 0.684 121.051 120.570 -0.338 0.000 2.163 230 I HA -0.107 4.066 4.170 0.004 0.000 0.243 230 I C 2.636 178.648 176.117 -0.175 0.000 1.085 230 I CA 0.829 61.888 61.300 -0.402 0.000 1.347 230 I CB -1.163 36.491 38.000 -0.576 0.000 1.044 230 I HN 0.176 nan 8.210 nan 0.000 0.408 231 L N 0.629 121.895 121.223 0.072 0.000 2.046 231 L HA -0.171 4.172 4.340 0.004 0.000 0.208 231 L C 2.301 179.215 176.870 0.074 0.000 1.077 231 L CA 1.573 56.548 54.840 0.224 0.000 0.747 231 L CB -0.789 41.474 42.059 0.340 0.000 0.896 231 L HN 0.147 nan 8.230 nan 0.000 0.432 232 L N -1.261 119.906 121.223 -0.094 0.000 2.046 232 L HA -0.222 4.121 4.340 0.004 0.000 0.208 232 L C 2.388 179.118 176.870 -0.234 0.000 1.077 232 L CA 1.980 56.595 54.840 -0.374 0.000 0.747 232 L CB -1.147 40.371 42.059 -0.901 0.000 0.896 232 L HN 0.472 nan 8.230 nan 0.000 0.432 233 Y N 0.389 120.513 120.300 -0.294 0.000 2.128 233 Y HA -0.333 4.220 4.550 0.005 0.000 0.284 233 Y C 2.458 178.244 175.900 -0.190 0.000 1.154 233 Y CA 2.179 60.124 58.100 -0.259 0.000 1.149 233 Y CB -0.373 37.851 38.460 -0.392 0.000 0.976 233 Y HN 0.465 nan 8.280 nan 0.000 0.505 234 D N -0.215 120.227 120.400 0.069 0.000 2.133 234 D HA -0.266 4.377 4.640 0.004 0.000 0.195 234 D C 2.046 178.340 176.300 -0.010 0.000 0.997 234 D CA 2.142 56.173 54.000 0.052 0.000 0.840 234 D CB -0.225 40.637 40.800 0.103 0.000 0.947 234 D HN 0.472 nan 8.370 nan 0.000 0.452 235 M N -0.575 119.017 119.600 -0.014 0.000 2.123 235 M HA -0.074 4.409 4.480 0.004 0.000 0.263 235 M C 2.223 178.484 176.300 -0.066 0.000 1.069 235 M CA 1.139 56.446 55.300 0.011 0.000 1.133 235 M CB 0.062 32.702 32.600 0.066 0.000 1.356 235 M HN 0.123 nan 8.290 nan 0.000 0.415 236 V N -4.210 115.608 119.914 -0.161 0.000 3.406 236 V HA -0.031 4.092 4.120 0.004 0.000 0.263 236 V C 1.429 177.384 176.094 -0.231 0.000 1.172 236 V CA 0.712 62.900 62.300 -0.186 0.000 1.140 236 V CB -0.630 31.052 31.823 -0.236 0.000 0.784 236 V HN 0.521 nan 8.190 nan 0.000 0.467 237 C N 0.619 119.721 119.300 -0.329 0.000 3.188 237 C HA 0.693 5.156 4.460 0.004 0.000 0.315 237 C C 2.133 177.018 174.990 -0.175 0.000 1.285 237 C CA 0.402 59.217 59.018 -0.338 0.000 1.729 237 C CB -0.207 27.077 27.740 -0.760 0.000 2.257 237 C HN 0.924 nan 8.230 nan 0.000 0.645 238 G N 1.090 109.813 108.800 -0.128 0.000 2.176 238 G HA2 -0.163 3.800 3.960 0.004 0.000 0.253 238 G HA3 -0.163 3.800 3.960 0.004 0.000 0.253 238 G C -0.405 174.459 174.900 -0.061 0.000 0.979 238 G CA 0.707 45.758 45.100 -0.082 0.000 0.641 238 G HN 0.500 nan 8.290 nan 0.000 0.530 239 D N -0.898 119.489 120.400 -0.021 0.000 2.671 239 D HA 0.475 5.117 4.640 0.004 0.000 0.273 239 D C 0.600 176.961 176.300 0.102 0.000 1.264 239 D CA -0.108 53.906 54.000 0.024 0.000 0.788 239 D CB 1.013 41.824 40.800 0.019 0.000 1.324 239 D HN 0.718 nan 8.370 nan 0.000 0.424 240 I N -0.896 119.688 120.570 0.023 0.000 2.882 240 I HA 0.404 4.577 4.170 0.004 0.000 0.286 240 I C -1.566 174.359 176.117 -0.321 0.000 1.139 240 I CA -1.154 60.064 61.300 -0.136 0.000 1.379 240 I CB 0.908 38.758 38.000 -0.249 0.000 1.410 240 I HN 0.196 nan 8.210 nan 0.000 0.594 241 P HA 0.154 nan 4.420 nan 0.000 0.234 241 P C -0.277 176.545 177.300 -0.797 0.000 1.175 241 P CA 0.879 63.197 63.100 -1.303 0.000 0.801 241 P CB 0.209 30.456 31.700 -2.421 0.000 0.891 242 F N -0.476 119.298 119.950 -0.293 0.000 2.576 242 F HA 0.428 4.958 4.527 0.004 0.000 0.313 242 F C 1.312 177.009 175.800 -0.171 0.000 1.078 242 F CA -0.946 56.945 58.000 -0.181 0.000 0.921 242 F CB 1.566 40.499 39.000 -0.112 0.000 1.232 242 F HN -0.338 nan 8.300 nan 0.000 0.459 243 E N -0.026 120.162 120.200 -0.020 0.000 2.399 243 E HA 0.082 4.435 4.350 0.004 0.000 0.206 243 E C -0.372 176.050 176.600 -0.297 0.000 0.812 243 E CA 0.346 56.608 56.400 -0.231 0.000 1.138 243 E CB 0.385 29.798 29.700 -0.479 0.000 1.140 243 E HN 0.679 nan 8.360 nan 0.000 0.536 244 H N 0.891 120.008 119.070 0.078 0.000 2.479 244 H HA 0.156 4.714 4.556 0.004 0.000 0.335 244 H C 0.393 175.713 175.328 -0.013 0.000 1.142 244 H CA -0.589 55.477 56.048 0.029 0.000 1.234 244 H CB 1.275 31.046 29.762 0.015 0.000 1.503 244 H HN -0.199 nan 8.280 nan 0.000 0.510 245 D N 1.868 122.323 120.400 0.092 0.000 2.170 245 D HA -0.187 4.455 4.640 0.004 0.000 0.193 245 D C 1.372 177.630 176.300 -0.070 0.000 1.004 245 D CA 1.607 55.599 54.000 -0.013 0.000 0.860 245 D CB 0.050 40.831 40.800 -0.032 0.000 0.931 245 D HN 0.648 nan 8.370 nan 0.000 0.448 246 E N 0.470 120.651 120.200 -0.031 0.000 2.152 246 E HA -0.081 4.272 4.350 0.004 0.000 0.192 246 E C 1.983 178.509 176.600 -0.125 0.000 0.983 246 E CA 0.666 57.023 56.400 -0.072 0.000 0.818 246 E CB -0.167 29.508 29.700 -0.041 0.000 0.758 246 E HN 0.446 nan 8.360 nan 0.000 0.467 247 E N 0.484 120.615 120.200 -0.116 0.000 2.072 247 E HA -0.118 4.235 4.350 0.004 0.000 0.191 247 E C 2.068 178.182 176.600 -0.809 0.000 0.985 247 E CA 0.786 57.018 56.400 -0.280 0.000 0.801 247 E CB -0.161 29.510 29.700 -0.049 0.000 0.750 247 E HN 0.249 nan 8.360 nan 0.000 0.452 248 I N 1.912 122.103 120.570 -0.633 0.000 2.127 248 I HA -0.267 3.905 4.170 0.004 0.000 0.241 248 I C 2.675 178.559 176.117 -0.389 0.000 1.075 248 I CA 1.249 62.206 61.300 -0.571 0.000 1.334 248 I CB -0.475 37.425 38.000 -0.166 0.000 1.040 248 I HN 0.208 nan 8.210 nan 0.000 0.405 249 I N -1.370 119.026 120.570 -0.291 0.000 3.001 249 I HA 0.022 4.194 4.170 0.004 0.000 0.268 249 I C 2.243 178.255 176.117 -0.174 0.000 1.267 249 I CA 1.245 62.411 61.300 -0.223 0.000 1.472 249 I CB -1.004 36.870 38.000 -0.209 0.000 1.089 249 I HN 0.114 nan 8.210 nan 0.000 0.468 250 G N 1.470 110.139 108.800 -0.217 0.000 2.421 250 G HA2 0.074 4.037 3.960 0.004 0.000 0.217 250 G HA3 0.074 4.037 3.960 0.004 0.000 0.217 250 G C 1.435 176.275 174.900 -0.100 0.000 1.143 250 G CA 0.664 45.676 45.100 -0.146 0.000 0.784 250 G HN 0.784 nan 8.290 nan 0.000 0.541 251 G N -1.275 107.462 108.800 -0.105 0.000 2.147 251 G HA2 -0.231 3.731 3.960 0.004 0.000 0.244 251 G HA3 -0.231 3.731 3.960 0.004 0.000 0.244 251 G C 0.079 174.963 174.900 -0.026 0.000 1.005 251 G CA 0.311 45.412 45.100 0.001 0.000 0.713 251 G HN 0.546 nan 8.290 nan 0.000 0.515 252 Q N -0.296 119.464 119.800 -0.067 0.000 2.325 252 Q HA 0.538 4.880 4.340 0.004 0.000 0.270 252 Q C -0.588 175.287 176.000 -0.208 0.000 1.020 252 Q CA -0.523 55.159 55.803 -0.201 0.000 0.785 252 Q CB 2.500 31.096 28.738 -0.237 0.000 1.259 252 Q HN 0.247 nan 8.270 nan 0.000 0.452 253 V N 4.377 124.081 119.914 -0.350 0.000 2.334 253 V HA 0.411 4.533 4.120 0.004 0.000 0.281 253 V C -0.624 175.163 176.094 -0.511 0.000 1.016 253 V CA -0.559 61.508 62.300 -0.389 0.000 0.832 253 V CB 0.445 32.065 31.823 -0.339 0.000 0.999 253 V HN 0.526 nan 8.190 nan 0.000 0.439 254 F N 4.373 124.210 119.950 -0.189 0.000 2.410 254 F HA 0.595 5.124 4.527 0.004 0.000 0.349 254 F C -0.012 175.684 175.800 -0.173 0.000 1.117 254 F CA -0.933 57.015 58.000 -0.086 0.000 1.104 254 F CB 1.131 40.123 39.000 -0.013 0.000 1.122 254 F HN 0.307 nan 8.300 nan 0.000 0.483 255 F N 3.497 123.608 119.950 0.268 0.000 2.404 255 F HA 0.337 4.867 4.527 0.005 0.000 0.358 255 F C 1.434 177.288 175.800 0.090 0.000 1.120 255 F CA -0.571 57.511 58.000 0.136 0.000 1.144 255 F CB 1.106 40.119 39.000 0.021 0.000 1.133 255 F HN 0.458 nan 8.300 nan 0.000 0.495 256 R N 0.933 121.532 120.500 0.165 0.000 2.280 256 R HA 0.228 4.571 4.340 0.004 0.000 0.195 256 R C -0.056 176.272 176.300 0.047 0.000 0.935 256 R CA 0.243 56.397 56.100 0.090 0.000 1.033 256 R CB 0.291 30.629 30.300 0.063 0.000 0.964 256 R HN 0.480 nan 8.270 nan 0.000 0.489 257 Q N 1.338 121.163 119.800 0.042 0.000 2.416 257 Q HA 0.271 4.613 4.340 0.004 0.000 0.279 257 Q C -1.144 174.857 176.000 0.001 0.000 1.101 257 Q CA -1.268 54.533 55.803 -0.003 0.000 0.830 257 Q CB 2.436 31.140 28.738 -0.057 0.000 1.402 257 Q HN -0.049 nan 8.270 nan 0.000 0.445 258 R N 0.630 121.113 120.500 -0.029 0.000 2.404 258 R HA 0.287 4.629 4.340 0.004 0.000 0.315 258 R C -1.404 174.835 176.300 -0.102 0.000 1.032 258 R CA 0.307 56.375 56.100 -0.054 0.000 0.992 258 R CB -0.177 30.098 30.300 -0.041 0.000 0.959 258 R HN 0.282 nan 8.270 nan 0.000 0.428 259 V N 5.106 124.910 119.914 -0.184 0.000 2.638 259 V HA 0.347 4.469 4.120 0.004 0.000 0.306 259 V C 0.018 175.942 176.094 -0.284 0.000 1.052 259 V CA -0.441 61.692 62.300 -0.278 0.000 0.885 259 V CB 1.906 33.440 31.823 -0.481 0.000 0.999 259 V HN 1.059 nan 8.190 nan 0.000 0.424 263 C N 2.110 121.241 119.300 -0.282 0.000 2.453 263 C HA -0.017 4.446 4.460 0.004 0.000 0.277 263 C C 2.573 177.253 174.990 -0.516 0.000 1.262 263 C CA 1.596 60.097 59.018 -0.861 0.000 1.718 263 C CB -0.690 26.299 27.740 -1.251 0.000 2.031 263 C HN 0.384 nan 8.230 nan 0.000 0.480 264 Q N -0.730 118.799 119.800 -0.452 0.000 2.112 264 Q HA -0.264 4.078 4.340 0.004 0.000 0.206 264 Q C 2.227 178.190 176.000 -0.062 0.000 0.987 264 Q CA 2.082 57.635 55.803 -0.417 0.000 0.858 264 Q CB -0.576 27.782 28.738 -0.634 0.000 0.905 264 Q HN 0.816 nan 8.270 nan 0.000 0.420 265 H N 0.580 119.605 119.070 -0.076 0.000 2.357 265 H HA -0.128 4.431 4.556 0.005 0.000 0.301 265 H C 2.110 177.496 175.328 0.096 0.000 1.082 265 H CA 1.307 57.391 56.048 0.059 0.000 1.342 265 H CB 0.054 29.900 29.762 0.140 0.000 1.389 265 H HN 0.206 nan 8.280 nan 0.000 0.511 266 L N 1.161 122.375 121.223 -0.016 0.000 2.046 266 L HA -0.120 4.222 4.340 0.004 0.000 0.208 266 L C 2.522 179.327 176.870 -0.107 0.000 1.077 266 L CA 1.312 56.033 54.840 -0.199 0.000 0.747 266 L CB -0.856 40.904 42.059 -0.499 0.000 0.896 266 L HN 0.280 nan 8.230 nan 0.000 0.432 267 I N -0.859 119.621 120.570 -0.149 0.000 2.142 267 I HA -0.296 3.876 4.170 0.004 0.000 0.240 267 I C 2.641 178.727 176.117 -0.052 0.000 1.078 267 I CA 1.222 62.457 61.300 -0.108 0.000 1.343 267 I CB -0.349 37.655 38.000 0.005 0.000 1.046 267 I HN 0.233 nan 8.210 nan 0.000 0.405 268 R N -0.430 120.076 120.500 0.010 0.000 2.081 268 R HA -0.228 4.114 4.340 0.004 0.000 0.235 268 R C 2.139 178.476 176.300 0.062 0.000 1.131 268 R CA 1.596 57.703 56.100 0.012 0.000 0.960 268 R CB -0.551 29.764 30.300 0.025 0.000 0.856 268 R HN 0.440 nan 8.270 nan 0.000 0.436 269 W N 1.317 122.500 121.300 -0.196 0.000 2.333 269 W HA -0.220 4.443 4.660 0.004 0.000 0.316 269 W C 2.082 178.582 176.519 -0.033 0.000 1.215 269 W CA 0.410 57.677 57.345 -0.130 0.000 1.278 269 W CB -0.938 28.424 29.460 -0.163 0.000 1.154 269 W HN 0.037 nan 8.180 nan 0.000 0.486 270 C N 0.007 119.348 119.300 0.069 0.000 2.419 270 C HA -0.117 4.346 4.460 0.004 0.000 0.281 270 C C 2.299 177.266 174.990 -0.039 0.000 1.336 270 C CA 0.692 59.691 59.018 -0.031 0.000 1.770 270 C CB -1.516 26.190 27.740 -0.056 0.000 1.929 270 C HN 0.116 nan 8.230 nan 0.000 0.509 271 L N 0.891 122.040 121.223 -0.123 0.000 2.783 271 L HA 0.281 4.623 4.340 0.004 0.000 0.236 271 L C 1.085 178.042 176.870 0.145 0.000 1.225 271 L CA -0.444 54.211 54.840 -0.308 0.000 1.026 271 L CB -0.698 41.013 42.059 -0.581 0.000 1.314 271 L HN 0.128 nan 8.230 nan 0.000 0.489 272 A N 0.222 123.191 122.820 0.248 0.000 2.546 272 A HA 0.105 4.428 4.320 0.004 0.000 0.243 272 A C 1.390 179.199 177.584 0.375 0.000 1.063 272 A CA -0.041 52.167 52.037 0.286 0.000 0.757 272 A CB 0.328 19.500 19.000 0.287 0.000 0.991 272 A HN 0.420 nan 8.150 nan 0.000 0.503 273 L N 1.791 123.184 121.223 0.282 0.000 2.012 273 L HA -0.121 4.222 4.340 0.004 0.000 0.210 273 L C 1.910 178.872 176.870 0.153 0.000 1.073 273 L CA 1.424 56.391 54.840 0.211 0.000 0.748 273 L CB -0.242 41.890 42.059 0.122 0.000 0.891 273 L HN 0.824 nan 8.230 nan 0.000 0.431 274 R N 0.566 121.156 120.500 0.149 0.000 2.316 274 R HA 0.071 4.414 4.340 0.004 0.000 0.314 274 R C -1.667 174.722 176.300 0.149 0.000 1.069 274 R CA -1.393 54.783 56.100 0.127 0.000 0.959 274 R CB 1.077 31.441 30.300 0.108 0.000 0.987 274 R HN -0.117 nan 8.270 nan 0.000 0.446 275 P HA -0.245 nan 4.420 nan 0.000 0.216 275 P C 0.984 178.359 177.300 0.124 0.000 1.157 275 P CA 1.914 65.100 63.100 0.143 0.000 0.880 275 P CB 0.134 31.917 31.700 0.138 0.000 0.791 276 S N -1.601 114.157 115.700 0.098 0.000 2.442 276 S HA -0.142 4.331 4.470 0.004 0.000 0.236 276 S C 1.447 176.124 174.600 0.128 0.000 1.007 276 S CA 1.294 59.543 58.200 0.082 0.000 0.965 276 S CB -1.056 62.178 63.200 0.057 0.000 0.773 276 S HN 0.105 nan 8.310 nan 0.000 0.504 277 D N 1.373 121.873 120.400 0.166 0.000 2.355 277 D HA 0.136 4.779 4.640 0.004 0.000 0.218 277 D C 0.731 177.233 176.300 0.336 0.000 1.004 277 D CA 0.257 54.405 54.000 0.247 0.000 0.880 277 D CB -0.019 40.916 40.800 0.225 0.000 0.911 277 D HN 0.489 nan 8.370 nan 0.000 0.528 278 R N 1.324 121.942 120.500 0.196 0.000 2.615 278 R HA 0.250 4.593 4.340 0.004 0.000 0.270 278 R C -2.152 174.051 176.300 -0.162 0.000 1.081 278 R CA -1.220 54.910 56.100 0.050 0.000 1.154 278 R CB 0.193 30.545 30.300 0.088 0.000 1.063 278 R HN 0.011 nan 8.270 nan 0.000 0.519 279 P HA 0.018 nan 4.420 nan 0.000 0.276 279 P C -0.379 176.757 177.300 -0.274 0.000 1.244 279 P CA -0.354 62.292 63.100 -0.757 0.000 0.801 279 P CB 0.762 31.570 31.700 -1.488 0.000 1.006 280 T N -1.364 113.096 114.554 -0.156 0.000 2.754 280 T HA 0.179 4.532 4.350 0.004 0.000 0.286 280 T C 1.215 175.958 174.700 0.071 0.000 0.997 280 T CA -0.257 61.807 62.100 -0.060 0.000 0.982 280 T CB -0.096 68.754 68.868 -0.030 0.000 1.027 280 T HN 0.074 nan 8.240 nan 0.000 0.529 281 F N 0.307 120.216 119.950 -0.067 0.000 2.134 281 F HA 0.031 4.560 4.527 0.004 0.000 0.299 281 F C 2.626 178.380 175.800 -0.076 0.000 1.097 281 F CA 1.298 59.241 58.000 -0.095 0.000 1.264 281 F CB -1.246 37.691 39.000 -0.105 0.000 1.001 281 F HN 0.868 nan 8.300 nan 0.000 0.479 282 E N 0.486 120.781 120.200 0.159 0.000 2.058 282 E HA -0.245 4.108 4.350 0.004 0.000 0.194 282 E C 1.996 178.673 176.600 0.128 0.000 0.997 282 E CA 1.759 58.227 56.400 0.114 0.000 0.801 282 E CB -0.117 29.642 29.700 0.099 0.000 0.746 282 E HN 0.490 nan 8.360 nan 0.000 0.450 283 E N 0.202 120.463 120.200 0.101 0.000 2.110 283 E HA -0.194 4.159 4.350 0.004 0.000 0.193 283 E C 2.241 178.925 176.600 0.140 0.000 0.988 283 E CA 1.228 57.700 56.400 0.120 0.000 0.804 283 E CB -0.126 29.569 29.700 -0.009 0.000 0.745 283 E HN 0.416 nan 8.360 nan 0.000 0.458 284 I N 1.131 121.733 120.570 0.053 0.000 2.179 284 I HA -0.308 3.864 4.170 0.004 0.000 0.242 284 I C 2.381 178.662 176.117 0.273 0.000 1.088 284 I CA 1.348 62.734 61.300 0.144 0.000 1.357 284 I CB -0.233 37.813 38.000 0.075 0.000 1.051 284 I HN 0.102 nan 8.210 nan 0.000 0.409 285 Q N 0.176 120.088 119.800 0.187 0.000 2.378 285 Q HA -0.076 4.267 4.340 0.004 0.000 0.205 285 Q C 1.394 177.633 176.000 0.399 0.000 0.954 285 Q CA 0.690 56.668 55.803 0.292 0.000 0.901 285 Q CB -0.027 28.724 28.738 0.021 0.000 0.981 285 Q HN 0.482 nan 8.270 nan 0.000 0.483 286 N N -0.159 118.728 118.700 0.312 0.000 2.412 286 N HA -0.062 4.680 4.740 0.004 0.000 0.184 286 N C 0.113 175.810 175.510 0.313 0.000 1.101 286 N CA 0.257 53.474 53.050 0.279 0.000 0.881 286 N CB 0.064 38.684 38.487 0.221 0.000 0.969 286 N HN 0.278 nan 8.380 nan 0.000 0.459 287 H N 2.415 121.675 119.070 0.318 0.000 2.897 287 H HA 0.012 4.571 4.556 0.005 0.000 0.347 287 H C -1.390 174.107 175.328 0.281 0.000 1.068 287 H CA -0.750 55.516 56.048 0.363 0.000 1.426 287 H CB 1.443 31.489 29.762 0.474 0.000 1.410 287 H HN -0.038 nan 8.280 nan 0.000 0.597 288 P HA -0.170 nan 4.420 nan 0.000 0.218 288 P C 1.507 178.977 177.300 0.284 0.000 1.148 288 P CA 1.163 64.324 63.100 0.103 0.000 0.822 288 P CB -0.249 31.427 31.700 -0.039 0.000 0.784 289 W N -0.028 121.534 121.300 0.437 0.000 2.421 289 W HA -0.054 4.609 4.660 0.004 0.000 0.270 289 W C 1.773 178.412 176.519 0.201 0.000 1.233 289 W CA 1.324 58.835 57.345 0.276 0.000 1.226 289 W CB -0.567 29.041 29.460 0.248 0.000 1.121 289 W HN -0.190 nan 8.180 nan 0.000 0.579 290 M N 0.574 120.303 119.600 0.216 0.000 2.561 290 M HA 0.072 4.555 4.480 0.004 0.000 0.238 290 M C 0.158 176.383 176.300 -0.125 0.000 1.131 290 M CA 0.673 56.020 55.300 0.078 0.000 1.046 290 M CB -0.684 32.179 32.600 0.439 0.000 1.532 290 M HN -0.041 nan 8.290 nan 0.000 0.497 291 Q N 0.738 120.462 119.800 -0.126 0.000 2.306 291 Q HA 0.082 4.425 4.340 0.004 0.000 0.241 291 Q C -0.208 175.638 176.000 -0.256 0.000 0.948 291 Q CA -0.286 55.417 55.803 -0.168 0.000 0.886 291 Q CB 0.672 29.360 28.738 -0.085 0.000 1.227 291 Q HN 0.182 nan 8.270 nan 0.000 0.457 292 D N -0.030 120.212 120.400 -0.263 0.000 2.746 292 D HA -0.148 4.494 4.640 0.004 0.000 0.236 292 D C -0.667 175.452 176.300 -0.301 0.000 1.129 292 D CA 0.398 54.252 54.000 -0.244 0.000 0.691 292 D CB -1.240 39.457 40.800 -0.172 0.000 1.077 292 D HN 0.303 nan 8.370 nan 0.000 0.432 293 V N 0.508 120.159 119.914 -0.438 0.000 2.655 293 V HA 0.063 4.186 4.120 0.004 0.000 0.300 293 V C 0.957 176.864 176.094 -0.312 0.000 1.044 293 V CA -0.209 61.817 62.300 -0.457 0.000 1.095 293 V CB 0.739 32.081 31.823 -0.802 0.000 0.952 293 V HN 0.187 nan 8.190 nan 0.000 0.485 294 L N 6.750 127.848 121.223 -0.209 0.000 2.461 294 L HA 0.265 4.608 4.340 0.004 0.000 0.272 294 L C 0.367 177.177 176.870 -0.100 0.000 1.197 294 L CA -0.187 54.579 54.840 -0.123 0.000 0.836 294 L CB 0.534 42.556 42.059 -0.062 0.000 1.105 294 L HN 0.536 nan 8.230 nan 0.000 0.477 295 L N 3.103 124.286 121.223 -0.068 0.000 2.472 295 L HA 0.118 4.461 4.340 0.004 0.000 0.260 295 L C -1.415 175.457 176.870 0.002 0.000 1.209 295 L CA -1.539 53.282 54.840 -0.032 0.000 0.817 295 L CB -0.168 41.874 42.059 -0.028 0.000 1.106 295 L HN 0.413 nan 8.230 nan 0.000 0.479 296 P HA -0.155 nan 4.420 nan 0.000 0.216 296 P C 1.349 178.662 177.300 0.023 0.000 1.153 296 P CA 0.917 64.041 63.100 0.040 0.000 0.848 296 P CB 0.140 31.862 31.700 0.036 0.000 0.787 297 Q N 0.096 119.902 119.800 0.011 0.000 2.030 297 Q HA -0.210 4.133 4.340 0.004 0.000 0.204 297 Q C 2.111 178.097 176.000 -0.023 0.000 0.986 297 Q CA 1.723 57.529 55.803 0.005 0.000 0.843 297 Q CB -0.737 28.011 28.738 0.016 0.000 0.904 297 Q HN 0.412 nan 8.270 nan 0.000 0.420 298 E N -0.622 119.567 120.200 -0.018 0.000 2.065 298 E HA -0.190 4.163 4.350 0.004 0.000 0.201 298 E C 1.996 178.583 176.600 -0.021 0.000 1.016 298 E CA 1.879 58.263 56.400 -0.027 0.000 0.818 298 E CB -0.099 29.585 29.700 -0.027 0.000 0.749 298 E HN 0.358 nan 8.360 nan 0.000 0.453 299 T N 0.787 115.351 114.554 0.017 0.000 2.720 299 T HA -0.202 4.151 4.350 0.004 0.000 0.268 299 T C 1.961 176.682 174.700 0.034 0.000 1.037 299 T CA 1.325 63.475 62.100 0.083 0.000 1.144 299 T CB -0.289 68.639 68.868 0.099 0.000 0.864 299 T HN 0.291 nan 8.240 nan 0.000 0.444 300 A N 1.552 124.329 122.820 -0.073 0.000 1.877 300 A HA -0.129 4.193 4.320 0.004 0.000 0.216 300 A C 2.238 179.450 177.584 -0.620 0.000 1.186 300 A CA 1.613 53.477 52.037 -0.289 0.000 0.620 300 A CB -0.526 18.317 19.000 -0.261 0.000 0.822 300 A HN 0.568 nan 8.150 nan 0.000 0.443 301 E N -0.488 119.460 120.200 -0.420 0.000 2.072 301 E HA -0.104 4.249 4.350 0.004 0.000 0.191 301 E C 1.868 178.371 176.600 -0.162 0.000 0.985 301 E CA 1.192 57.433 56.400 -0.265 0.000 0.801 301 E CB -0.225 29.439 29.700 -0.060 0.000 0.750 301 E HN 0.689 nan 8.360 nan 0.000 0.452 302 I N 0.150 120.620 120.570 -0.166 0.000 2.500 302 I HA -0.184 3.989 4.170 0.004 0.000 0.252 302 I C 1.866 177.750 176.117 -0.389 0.000 1.142 302 I CA 0.961 62.091 61.300 -0.284 0.000 1.451 302 I CB 0.013 37.788 38.000 -0.375 0.000 1.093 302 I HN 0.186 nan 8.210 nan 0.000 0.430 303 H N -1.317 117.721 119.070 -0.054 0.000 3.457 303 H HA 0.316 4.875 4.556 0.005 0.000 0.255 303 H C 1.798 177.167 175.328 0.067 0.000 1.082 303 H CA 0.299 56.348 56.048 0.001 0.000 1.189 303 H CB 1.269 31.025 29.762 -0.010 0.000 1.511 303 H HN 0.232 nan 8.280 nan 0.000 0.527 304 L N -0.352 120.946 121.223 0.125 0.000 2.547 304 L HA 0.158 4.501 4.340 0.004 0.000 0.218 304 L C 0.832 177.820 176.870 0.196 0.000 1.048 304 L CA 0.144 55.093 54.840 0.181 0.000 0.859 304 L CB 0.063 42.210 42.059 0.148 0.000 1.128 304 L HN 0.160 nan 8.230 nan 0.000 0.483 305 H N 0.000 119.128 119.070 0.097 0.000 2.539 305 H HA 0.000 4.559 4.556 0.004 0.000 0.296 305 H CA 0.000 56.086 56.048 0.064 0.000 1.023 305 H CB 0.000 29.787 29.762 0.042 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496