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 3e7s_1_A DATA FIRST_RESID 60 DATA SEQUENCE RPPEGPKFPR VKNWELGSIT YDTLCAQSQQ DGPCTPRRCL GSLVLPRKXX DATA SEQUENCE XXXXXXXXXX EQLLSQARDF INQYYSSIKR SGSQAHEERL XXXXXEVAST DATA SEQUENCE GTYHLRESEL VFGAKQAWRN APRCVGRIQW GKLQVFDARD CSSAQEMFTY DATA SEQUENCE ICNHIKYATN RGNLRSAITV FPQRAPGRGD FRIWNSQLVR YAGYRQQDGS DATA SEQUENCE VRGDPANVEI TELCIQHGWT PGNGRFDVLP LLLQAPDEAP ELFVLPPELV DATA SEQUENCE LEVPLEHPTL EWFAALGLRW YALPAVSNML LEIGGLEFSA APFSGWYMST DATA SEQUENCE EIGTRNLCDP HRYNILEDVA VCMDLDTRTT SSLWKDKAAV EINLAVLHSF DATA SEQUENCE QLAKVTIVDH HAATVSFMKH LDNEQKARGG CPADWAWIVP PISGSLTPVF DATA SEQUENCE HQEMVNYILS PAFRYQPDPW 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 60 R HA 0.000 nan 4.340 nan 0.000 0.208 60 R C 0.000 176.305 176.300 0.009 0.000 0.893 60 R CA 0.000 56.102 56.100 0.003 0.000 0.921 60 R CB 0.000 30.313 30.300 0.022 0.000 0.687 61 P HA -0.053 nan 4.420 nan 0.000 0.294 61 P C -2.953 174.271 177.300 -0.126 0.000 1.941 61 P CA -0.574 62.490 63.100 -0.060 0.000 1.720 61 P CB -0.335 31.447 31.700 0.136 0.000 0.261 62 P HA 0.173 nan 4.420 nan 0.000 0.267 62 P C 0.003 177.300 177.300 -0.006 0.000 1.200 62 P CA 0.509 63.562 63.100 -0.078 0.000 0.772 62 P CB 0.533 32.240 31.700 0.013 0.000 0.855 63 E N 0.539 120.737 120.200 -0.002 0.000 2.299 63 E HA 0.651 5.000 4.350 -0.003 0.000 0.260 63 E C 0.300 176.899 176.600 -0.002 0.000 0.944 63 E CA -0.236 56.168 56.400 0.007 0.000 0.815 63 E CB 1.799 31.500 29.700 0.001 0.000 1.252 63 E HN 0.655 nan 8.360 nan 0.000 0.418 64 G N 1.555 110.354 108.800 -0.001 0.000 2.710 64 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.668 64 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.668 64 G C -1.860 173.024 174.900 -0.026 0.000 1.320 64 G CA -0.193 44.895 45.100 -0.021 0.000 0.860 64 G HN 0.456 nan 8.290 nan 0.000 0.538 65 P HA 0.032 nan 4.420 nan 0.000 0.227 65 P C 1.540 178.766 177.300 -0.124 0.000 1.161 65 P CA 1.224 64.288 63.100 -0.059 0.000 0.788 65 P CB 0.122 31.790 31.700 -0.054 0.000 0.822 66 K N 1.154 121.416 120.400 -0.231 0.000 1.988 66 K HA -0.123 4.195 4.320 -0.003 0.000 0.221 66 K C 0.245 176.513 176.600 -0.553 0.000 1.053 66 K CA 1.417 57.406 56.287 -0.497 0.000 0.959 66 K CB -0.881 31.175 32.500 -0.739 0.000 0.728 66 K HN 0.131 nan 8.250 nan 0.000 0.447 67 F N 1.387 121.331 119.950 -0.011 0.000 2.325 67 F HA 0.346 4.871 4.527 -0.003 0.000 0.369 67 F C -2.133 173.699 175.800 0.053 0.000 1.095 67 F CA -2.718 55.295 58.000 0.023 0.000 1.082 67 F CB 1.487 40.508 39.000 0.036 0.000 1.289 67 F HN -0.047 nan 8.300 nan 0.000 0.462 68 P HA 0.062 nan 4.420 nan 0.000 0.263 68 P C -0.299 177.110 177.300 0.183 0.000 1.195 68 P CA 0.006 63.196 63.100 0.150 0.000 0.762 68 P CB 0.527 32.302 31.700 0.125 0.000 0.799 69 R N 1.965 122.556 120.500 0.151 0.000 2.490 69 R HA 0.375 4.713 4.340 -0.003 0.000 0.280 69 R C -0.480 175.889 176.300 0.116 0.000 1.077 69 R CA -0.516 55.672 56.100 0.146 0.000 1.065 69 R CB 0.604 30.969 30.300 0.108 0.000 1.003 69 R HN 0.282 nan 8.270 nan 0.000 0.470 70 V N 1.391 121.363 119.914 0.095 0.000 2.588 70 V HA 0.458 4.576 4.120 -0.003 0.000 0.304 70 V C -0.317 175.798 176.094 0.034 0.000 1.042 70 V CA -1.027 61.324 62.300 0.086 0.000 0.877 70 V CB 1.634 33.512 31.823 0.093 0.000 0.996 70 V HN 0.680 nan 8.190 nan 0.000 0.425 71 K N 3.150 123.564 120.400 0.023 0.000 2.259 71 K HA 0.468 4.786 4.320 -0.003 0.000 0.249 71 K C -0.891 175.649 176.600 -0.100 0.000 0.942 71 K CA -0.699 55.511 56.287 -0.128 0.000 0.816 71 K CB 1.805 34.100 32.500 -0.341 0.000 1.155 71 K HN 0.833 nan 8.250 nan 0.000 0.428 72 N N 3.727 122.331 118.700 -0.159 0.000 2.446 72 N HA 0.117 4.855 4.740 -0.003 0.000 0.265 72 N C -0.368 175.071 175.510 -0.117 0.000 0.975 72 N CA -0.375 52.677 53.050 0.003 0.000 0.928 72 N CB 0.560 39.077 38.487 0.050 0.000 1.160 72 N HN 0.661 nan 8.380 nan 0.000 0.495 73 W N 2.056 123.460 121.300 0.173 0.000 2.937 73 W HA 0.169 4.827 4.660 -0.003 0.000 0.245 73 W C 2.003 178.576 176.519 0.090 0.000 1.306 73 W CA -0.146 57.287 57.345 0.146 0.000 1.470 73 W CB 0.351 29.931 29.460 0.199 0.000 1.132 73 W HN 0.647 nan 8.180 nan 0.000 0.675 74 E N 0.218 120.553 120.200 0.223 0.000 2.140 74 E HA -0.058 4.290 4.350 -0.003 0.000 0.191 74 E C 1.731 178.358 176.600 0.045 0.000 0.973 74 E CA 0.846 57.287 56.400 0.067 0.000 0.829 74 E CB -0.034 29.688 29.700 0.037 0.000 0.781 74 E HN 0.269 nan 8.360 nan 0.000 0.466 75 L N -1.425 119.822 121.223 0.040 0.000 2.556 75 L HA 0.326 4.664 4.340 -0.003 0.000 0.226 75 L C 1.509 178.361 176.870 -0.029 0.000 1.089 75 L CA 0.475 55.320 54.840 0.008 0.000 0.864 75 L CB 0.659 42.726 42.059 0.012 0.000 1.067 75 L HN 0.341 nan 8.230 nan 0.000 0.477 76 G N 0.692 109.446 108.800 -0.076 0.000 2.179 76 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.260 76 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.260 76 G C 0.387 175.204 174.900 -0.138 0.000 0.977 76 G CA 0.393 45.409 45.100 -0.140 0.000 0.641 76 G HN 0.442 nan 8.290 nan 0.000 0.533 77 S N -0.316 115.324 115.700 -0.100 0.000 2.592 77 S HA 0.763 5.231 4.470 -0.003 0.000 0.271 77 S C 0.122 174.663 174.600 -0.098 0.000 1.326 77 S CA -0.300 57.853 58.200 -0.078 0.000 1.024 77 S CB 2.087 65.259 63.200 -0.046 0.000 0.921 77 S HN 0.641 nan 8.310 nan 0.000 0.527 78 I N 1.295 121.823 120.570 -0.069 0.000 2.769 78 I HA 0.561 4.729 4.170 -0.003 0.000 0.298 78 I C -0.201 175.901 176.117 -0.025 0.000 1.128 78 I CA -0.545 60.724 61.300 -0.051 0.000 1.031 78 I CB 2.739 40.713 38.000 -0.044 0.000 1.235 78 I HN 0.985 nan 8.210 nan 0.000 0.423 79 T N 0.970 115.514 114.554 -0.017 0.000 2.841 79 T HA 0.657 5.005 4.350 -0.003 0.000 0.296 79 T C -1.306 173.401 174.700 0.011 0.000 1.166 79 T CA -0.767 61.283 62.100 -0.083 0.000 1.007 79 T CB 1.824 70.596 68.868 -0.160 0.000 1.253 79 T HN 0.469 nan 8.240 nan 0.000 0.511 80 Y N -0.554 119.747 120.300 0.002 0.000 2.446 80 Y HA 0.745 5.294 4.550 -0.003 0.000 0.345 80 Y C -0.621 175.293 175.900 0.022 0.000 0.984 80 Y CA -1.346 56.772 58.100 0.030 0.000 1.058 80 Y CB 1.394 39.875 38.460 0.035 0.000 1.220 80 Y HN 0.661 nan 8.280 nan 0.000 0.455 81 D N 2.388 122.908 120.400 0.200 0.000 2.373 81 D HA 0.114 4.752 4.640 -0.003 0.000 0.227 81 D C 0.541 176.958 176.300 0.196 0.000 1.091 81 D CA -0.006 54.075 54.000 0.136 0.000 0.840 81 D CB 1.700 42.594 40.800 0.157 0.000 1.060 81 D HN 0.911 nan 8.370 nan 0.000 0.502 82 T N 1.173 115.779 114.554 0.086 0.000 3.022 82 T HA -0.045 4.303 4.350 -0.003 0.000 0.250 82 T C 1.808 176.535 174.700 0.045 0.000 1.060 82 T CA -0.170 61.967 62.100 0.062 0.000 1.013 82 T CB 0.074 68.795 68.868 -0.245 0.000 0.982 82 T HN 0.254 nan 8.240 nan 0.000 0.508 83 L N 2.434 123.652 121.223 -0.007 0.000 2.141 83 L HA 0.071 4.409 4.340 -0.003 0.000 0.209 83 L C 2.635 179.375 176.870 -0.217 0.000 1.094 83 L CA 1.414 56.231 54.840 -0.039 0.000 0.763 83 L CB -0.999 41.092 42.059 0.052 0.000 0.908 83 L HN 0.670 nan 8.230 nan 0.000 0.437 84 C N -1.367 117.614 119.300 -0.532 0.000 2.409 84 C HA 0.020 4.478 4.460 -0.003 0.000 0.288 84 C C 2.720 177.478 174.990 -0.387 0.000 1.395 84 C CA 0.174 58.584 59.018 -1.014 0.000 1.792 84 C CB -2.421 24.723 27.740 -0.994 0.000 1.847 84 C HN 0.581 nan 8.230 nan 0.000 0.534 85 A N -0.116 122.616 122.820 -0.146 0.000 2.119 85 A HA -0.036 4.282 4.320 -0.003 0.000 0.217 85 A C 2.232 179.796 177.584 -0.033 0.000 1.153 85 A CA 1.091 53.104 52.037 -0.040 0.000 0.692 85 A CB -0.377 18.677 19.000 0.091 0.000 0.799 85 A HN 0.688 nan 8.150 nan 0.000 0.458 86 Q N 0.010 119.782 119.800 -0.046 0.000 2.360 86 Q HA 0.112 4.450 4.340 -0.003 0.000 0.202 86 Q C 0.518 176.526 176.000 0.013 0.000 0.915 86 Q CA 0.114 55.917 55.803 0.000 0.000 0.943 86 Q CB -0.121 28.629 28.738 0.021 0.000 1.064 86 Q HN 0.481 nan 8.270 nan 0.000 0.511 87 S N 0.893 116.583 115.700 -0.017 0.000 2.549 87 S HA 0.046 4.514 4.470 -0.003 0.000 0.283 87 S C 0.875 175.494 174.600 0.031 0.000 1.320 87 S CA 0.057 58.279 58.200 0.036 0.000 1.058 87 S CB 0.528 63.749 63.200 0.036 0.000 0.882 87 S HN 0.139 nan 8.310 nan 0.000 0.498 88 Q N 2.425 122.252 119.800 0.045 0.000 2.189 88 Q HA 0.252 4.590 4.340 -0.003 0.000 0.223 88 Q C -0.425 175.594 176.000 0.033 0.000 0.828 88 Q CA 0.226 56.051 55.803 0.036 0.000 0.967 88 Q CB 0.795 29.558 28.738 0.042 0.000 1.139 88 Q HN 0.704 nan 8.270 nan 0.000 0.497 89 Q N 0.705 120.529 119.800 0.040 0.000 2.340 89 Q HA 0.248 4.586 4.340 -0.003 0.000 0.268 89 Q C -1.232 174.792 176.000 0.039 0.000 1.031 89 Q CA -0.553 55.270 55.803 0.033 0.000 0.804 89 Q CB 1.801 30.555 28.738 0.027 0.000 1.286 89 Q HN -0.028 nan 8.270 nan 0.000 0.448 90 D N 1.361 121.779 120.400 0.030 0.000 2.345 90 D HA 0.241 4.879 4.640 -0.003 0.000 0.247 90 D C 0.298 176.618 176.300 0.033 0.000 1.108 90 D CA 0.301 54.320 54.000 0.031 0.000 0.894 90 D CB 1.375 42.188 40.800 0.022 0.000 1.203 90 D HN 0.655 nan 8.370 nan 0.000 0.430 91 G N 1.093 109.917 108.800 0.040 0.000 2.630 91 G HA2 0.332 4.290 3.960 -0.003 0.000 0.223 91 G HA3 0.332 4.290 3.960 -0.003 0.000 0.223 91 G C -1.492 173.427 174.900 0.032 0.000 1.434 91 G CA -0.424 44.699 45.100 0.038 0.000 1.057 91 G HN 0.416 nan 8.290 nan 0.000 0.570 92 P HA 0.248 nan 4.420 nan 0.000 0.272 92 P C 0.043 177.360 177.300 0.029 0.000 1.276 92 P CA -0.130 62.988 63.100 0.030 0.000 0.871 92 P CB 0.296 32.016 31.700 0.034 0.000 1.313 93 C N 0.231 119.550 119.300 0.032 0.000 2.604 93 C HA 0.601 5.059 4.460 -0.003 0.000 0.396 93 C C 0.802 175.805 174.990 0.022 0.000 1.282 93 C CA 0.426 59.461 59.018 0.028 0.000 2.292 93 C CB 0.459 28.220 27.740 0.034 0.000 2.633 93 C HN 0.207 nan 8.230 nan 0.000 0.620 94 T N 1.748 116.312 114.554 0.017 0.000 2.896 94 T HA 0.351 4.699 4.350 -0.003 0.000 0.297 94 T C -2.066 172.639 174.700 0.009 0.000 1.108 94 T CA -0.431 61.677 62.100 0.012 0.000 1.004 94 T CB 1.858 70.732 68.868 0.010 0.000 1.159 94 T HN 0.343 nan 8.240 nan 0.000 0.499 95 P HA 0.072 nan 4.420 nan 0.000 0.230 95 P C 1.289 178.591 177.300 0.003 0.000 1.158 95 P CA 0.502 63.604 63.100 0.003 0.000 0.769 95 P CB 0.330 32.030 31.700 -0.000 0.000 0.807 96 R N 0.235 120.737 120.500 0.004 0.000 2.066 96 R HA 0.014 4.352 4.340 -0.003 0.000 0.224 96 R C 0.480 176.783 176.300 0.004 0.000 1.122 96 R CA 0.802 56.904 56.100 0.003 0.000 0.974 96 R CB 0.263 30.565 30.300 0.003 0.000 0.871 96 R HN 0.005 nan 8.270 nan 0.000 0.435 97 R N 0.382 120.886 120.500 0.006 0.000 2.566 97 R HA 0.157 4.495 4.340 -0.003 0.000 0.271 97 R C -1.655 174.652 176.300 0.012 0.000 1.071 97 R CA -0.733 55.371 56.100 0.007 0.000 0.915 97 R CB 0.087 30.392 30.300 0.008 0.000 1.228 97 R HN 0.151 nan 8.270 nan 0.000 0.449 98 C N 4.587 123.894 119.300 0.011 0.000 2.415 98 C HA 0.522 4.980 4.460 -0.003 0.000 0.369 98 C C 0.771 175.774 174.990 0.023 0.000 1.279 98 C CA -0.617 58.411 59.018 0.017 0.000 1.886 98 C CB -0.976 26.771 27.740 0.012 0.000 2.468 98 C HN 0.805 nan 8.230 nan 0.000 0.553 99 L N 5.827 127.068 121.223 0.031 0.000 3.017 99 L HA 0.285 4.623 4.340 -0.003 0.000 0.255 99 L C 2.097 178.999 176.870 0.052 0.000 1.247 99 L CA 0.246 55.109 54.840 0.038 0.000 1.038 99 L CB -0.132 41.948 42.059 0.035 0.000 1.380 99 L HN 1.049 nan 8.230 nan 0.000 0.548 100 G N 0.295 109.128 108.800 0.054 0.000 2.479 100 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.220 100 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.220 100 G C 1.653 176.618 174.900 0.108 0.000 1.115 100 G CA 1.228 46.371 45.100 0.072 0.000 0.757 100 G HN 0.520 nan 8.290 nan 0.000 0.560 101 S N -0.416 115.347 115.700 0.105 0.000 2.527 101 S HA 0.273 4.741 4.470 -0.003 0.000 0.222 101 S C 1.081 175.775 174.600 0.156 0.000 0.985 101 S CA -0.476 57.810 58.200 0.142 0.000 0.921 101 S CB -0.165 63.097 63.200 0.103 0.000 0.772 101 S HN 0.190 nan 8.310 nan 0.000 0.529 102 L N 1.689 122.983 121.223 0.118 0.000 2.483 102 L HA 0.147 4.485 4.340 -0.003 0.000 0.276 102 L C 1.465 178.430 176.870 0.158 0.000 1.213 102 L CA -0.388 54.519 54.840 0.112 0.000 0.843 102 L CB 0.725 42.828 42.059 0.075 0.000 1.107 102 L HN 0.068 nan 8.230 nan 0.000 0.487 103 V N 3.746 123.758 119.914 0.163 0.000 2.535 103 V HA 0.017 4.135 4.120 -0.003 0.000 0.246 103 V C 0.669 176.842 176.094 0.132 0.000 1.045 103 V CA 1.003 63.435 62.300 0.219 0.000 1.058 103 V CB 0.018 31.974 31.823 0.222 0.000 0.689 103 V HN 0.462 nan 8.190 nan 0.000 0.461 104 L N -0.484 120.774 121.223 0.059 0.000 2.323 104 L HA 0.519 4.857 4.340 -0.003 0.000 0.265 104 L C -2.599 174.311 176.870 0.067 0.000 1.012 104 L CA -1.868 52.996 54.840 0.039 0.000 0.820 104 L CB 1.477 43.480 42.059 -0.094 0.000 1.334 104 L HN -0.026 nan 8.230 nan 0.000 0.427 105 P HA 0.224 nan 4.420 nan 0.000 0.275 105 P C 0.015 177.335 177.300 0.034 0.000 1.227 105 P CA -0.585 62.552 63.100 0.062 0.000 0.781 105 P CB 0.990 32.732 31.700 0.070 0.000 0.906 106 R N 3.760 124.275 120.500 0.025 0.000 2.096 106 R HA -0.026 4.312 4.340 -0.003 0.000 0.240 106 R C 0.716 177.020 176.300 0.007 0.000 1.139 106 R CA 2.390 58.497 56.100 0.013 0.000 0.952 106 R CB -1.269 29.039 30.300 0.012 0.000 0.854 106 R HN 0.632 nan 8.270 nan 0.000 0.436 121 Q N 0.430 120.241 119.800 0.018 0.000 2.242 121 Q HA -0.169 4.169 4.340 -0.003 0.000 0.211 121 Q C 2.029 178.048 176.000 0.031 0.000 0.992 121 Q CA 2.580 58.395 55.803 0.022 0.000 0.889 121 Q CB -0.482 28.266 28.738 0.017 0.000 0.913 121 Q HN 0.717 nan 8.270 nan 0.000 0.422 122 L N -0.930 120.315 121.223 0.037 0.000 2.068 122 L HA -0.041 4.297 4.340 -0.003 0.000 0.204 122 L C 2.035 178.943 176.870 0.063 0.000 1.076 122 L CA 1.408 56.285 54.840 0.061 0.000 0.753 122 L CB -0.818 41.284 42.059 0.072 0.000 0.910 122 L HN 0.410 nan 8.230 nan 0.000 0.439 123 L N -0.200 121.042 121.223 0.032 0.000 2.081 123 L HA -0.214 4.124 4.340 -0.003 0.000 0.212 123 L C 2.634 179.499 176.870 -0.007 0.000 1.080 123 L CA 2.351 57.186 54.840 -0.009 0.000 0.754 123 L CB -1.128 40.923 42.059 -0.013 0.000 0.893 123 L HN 0.697 nan 8.230 nan 0.000 0.433 124 S N -1.222 114.489 115.700 0.019 0.000 2.357 124 S HA -0.199 4.269 4.470 -0.003 0.000 0.221 124 S C 1.713 176.347 174.600 0.058 0.000 1.031 124 S CA 0.577 58.795 58.200 0.030 0.000 0.982 124 S CB -0.526 62.692 63.200 0.030 0.000 0.853 124 S HN 0.524 nan 8.310 nan 0.000 0.458 125 Q N 1.273 121.116 119.800 0.070 0.000 2.297 125 Q HA 0.045 4.383 4.340 -0.003 0.000 0.208 125 Q C 1.769 177.863 176.000 0.156 0.000 0.981 125 Q CA 1.271 57.135 55.803 0.102 0.000 0.876 125 Q CB -0.413 28.377 28.738 0.087 0.000 0.921 125 Q HN 0.782 nan 8.270 nan 0.000 0.446 126 A N -0.059 122.835 122.820 0.123 0.000 2.460 126 A HA 0.144 4.462 4.320 -0.003 0.000 0.258 126 A C 1.313 178.929 177.584 0.052 0.000 1.300 126 A CA -0.227 51.883 52.037 0.122 0.000 0.913 126 A CB 0.333 19.284 19.000 -0.081 0.000 1.031 126 A HN 0.059 nan 8.150 nan 0.000 0.512 127 R N -1.029 119.517 120.500 0.077 0.000 2.412 127 R HA 0.072 4.410 4.340 -0.003 0.000 0.212 127 R C 0.353 176.723 176.300 0.117 0.000 0.878 127 R CA 0.610 56.738 56.100 0.047 0.000 1.022 127 R CB -0.028 30.277 30.300 0.009 0.000 1.265 127 R HN 0.363 nan 8.270 nan 0.000 0.620 128 D N 0.886 121.372 120.400 0.143 0.000 2.097 128 D HA -0.129 4.509 4.640 -0.003 0.000 0.197 128 D C 1.461 177.897 176.300 0.226 0.000 0.984 128 D CA 1.020 55.117 54.000 0.162 0.000 0.826 128 D CB -0.136 40.754 40.800 0.149 0.000 0.973 128 D HN 0.001 nan 8.370 nan 0.000 0.460 129 F N 1.066 121.108 119.950 0.154 0.000 2.102 129 F HA -0.138 4.387 4.527 -0.003 0.000 0.298 129 F C 1.944 177.904 175.800 0.266 0.000 1.105 129 F CA 0.970 59.101 58.000 0.218 0.000 1.239 129 F CB -0.187 38.941 39.000 0.213 0.000 0.991 129 F HN -0.105 nan 8.300 nan 0.000 0.474 130 I N 0.841 121.443 120.570 0.055 0.000 2.226 130 I HA -0.302 3.866 4.170 -0.003 0.000 0.245 130 I C 2.092 178.360 176.117 0.251 0.000 1.100 130 I CA 1.177 62.513 61.300 0.059 0.000 1.374 130 I CB -1.512 36.537 38.000 0.081 0.000 1.057 130 I HN 0.247 nan 8.210 nan 0.000 0.413 131 N N 0.727 119.601 118.700 0.291 0.000 2.058 131 N HA -0.228 4.510 4.740 -0.003 0.000 0.191 131 N C 1.841 177.399 175.510 0.081 0.000 1.037 131 N CA 1.171 54.439 53.050 0.363 0.000 0.848 131 N CB -0.463 38.154 38.487 0.218 0.000 1.021 131 N HN 0.442 nan 8.380 nan 0.000 0.422 132 Q N -0.197 119.627 119.800 0.039 0.000 2.096 132 Q HA -0.241 4.097 4.340 -0.003 0.000 0.208 132 Q C 2.009 177.861 176.000 -0.247 0.000 0.993 132 Q CA 1.762 57.569 55.803 0.007 0.000 0.862 132 Q CB -0.230 28.610 28.738 0.171 0.000 0.915 132 Q HN 0.518 nan 8.270 nan 0.000 0.416 133 Y N -0.864 119.066 120.300 -0.617 0.000 2.181 133 Y HA -0.280 4.268 4.550 -0.003 0.000 0.288 133 Y C 1.663 177.087 175.900 -0.794 0.000 1.146 133 Y CA 1.720 59.133 58.100 -1.145 0.000 1.164 133 Y CB -0.254 37.571 38.460 -1.058 0.000 0.982 133 Y HN 0.168 nan 8.280 nan 0.000 0.515 134 Y N -0.483 119.566 120.300 -0.418 0.000 2.293 134 Y HA -0.182 4.366 4.550 -0.003 0.000 0.291 134 Y C 2.775 178.433 175.900 -0.403 0.000 1.137 134 Y CA 1.663 59.535 58.100 -0.381 0.000 1.202 134 Y CB -0.292 38.165 38.460 -0.004 0.000 0.990 134 Y HN 0.098 nan 8.280 nan 0.000 0.537 135 S N -0.865 114.685 115.700 -0.251 0.000 2.406 135 S HA -0.176 4.293 4.470 -0.003 0.000 0.228 135 S C 2.261 176.717 174.600 -0.240 0.000 1.020 135 S CA 1.185 59.263 58.200 -0.204 0.000 0.965 135 S CB -0.438 62.682 63.200 -0.134 0.000 0.798 135 S HN 0.636 nan 8.310 nan 0.000 0.488 136 S N 2.649 118.121 115.700 -0.379 0.000 2.368 136 S HA -0.054 4.415 4.470 -0.003 0.000 0.224 136 S C 1.632 176.033 174.600 -0.331 0.000 1.029 136 S CA 1.036 59.039 58.200 -0.327 0.000 0.988 136 S CB -0.857 62.056 63.200 -0.478 0.000 0.838 136 S HN 0.700 nan 8.310 nan 0.000 0.462 137 I N -1.976 118.286 120.570 -0.513 0.000 3.686 137 I HA 0.500 4.668 4.170 -0.003 0.000 0.308 137 I C 0.955 176.932 176.117 -0.233 0.000 1.254 137 I CA 0.213 61.276 61.300 -0.394 0.000 1.175 137 I CB -1.623 36.040 38.000 -0.561 0.000 1.009 137 I HN 0.358 nan 8.210 nan 0.000 0.459 138 K N 0.794 121.081 120.400 -0.189 0.000 3.071 138 K HA -0.200 4.118 4.320 -0.003 0.000 0.262 138 K C 0.475 177.020 176.600 -0.091 0.000 0.977 138 K CA 1.721 57.937 56.287 -0.118 0.000 0.721 138 K CB -3.003 29.446 32.500 -0.086 0.000 1.293 138 K HN 1.015 nan 8.250 nan 0.000 0.475 139 R N -0.246 120.202 120.500 -0.087 0.000 2.638 139 R HA 0.681 5.019 4.340 -0.003 0.000 0.269 139 R C 0.125 176.455 176.300 0.050 0.000 1.393 139 R CA 0.594 56.696 56.100 0.003 0.000 1.531 139 R CB -0.162 30.178 30.300 0.066 0.000 1.327 139 R HN 1.287 nan 8.270 nan 0.000 0.709 140 S N -0.687 114.966 115.700 -0.078 0.000 2.693 140 S HA 0.570 5.038 4.470 -0.003 0.000 0.276 140 S C 1.480 175.950 174.600 -0.216 0.000 1.192 140 S CA 0.795 58.863 58.200 -0.220 0.000 0.994 140 S CB 0.902 63.954 63.200 -0.245 0.000 1.012 140 S HN 2.048 nan 8.310 nan 0.000 0.550 141 G N 1.684 110.280 108.800 -0.340 0.000 2.402 141 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.300 141 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.300 141 G C 0.374 175.233 174.900 -0.069 0.000 0.987 141 G CA 0.890 45.902 45.100 -0.146 0.000 0.881 141 G HN 1.070 nan 8.290 nan 0.000 0.512 142 S N -2.363 113.298 115.700 -0.065 0.000 2.430 142 S HA 0.763 5.231 4.470 -0.003 0.000 0.246 142 S C 1.730 176.303 174.600 -0.045 0.000 1.155 142 S CA 1.010 59.183 58.200 -0.045 0.000 1.054 142 S CB 0.269 63.449 63.200 -0.034 0.000 1.154 142 S HN 1.332 nan 8.310 nan 0.000 0.482 143 Q N 0.111 119.879 119.800 -0.053 0.000 2.159 143 Q HA 0.492 4.830 4.340 -0.003 0.000 0.194 143 Q C 2.492 178.429 176.000 -0.106 0.000 0.968 143 Q CA 1.283 57.051 55.803 -0.058 0.000 0.837 143 Q CB -1.706 27.011 28.738 -0.036 0.000 0.920 143 Q HN 0.930 nan 8.270 nan 0.000 0.485 144 A N 1.029 123.776 122.820 -0.122 0.000 1.849 144 A HA -0.305 4.013 4.320 -0.003 0.000 0.216 144 A C 2.091 179.416 177.584 -0.430 0.000 1.225 144 A CA 2.694 54.620 52.037 -0.185 0.000 0.653 144 A CB -1.515 17.433 19.000 -0.087 0.000 0.844 144 A HN 0.989 nan 8.150 nan 0.000 0.453 145 H N -0.251 118.194 119.070 -1.042 0.000 2.337 145 H HA -0.221 4.334 4.556 -0.003 0.000 0.288 145 H C 2.056 177.093 175.328 -0.486 0.000 1.117 145 H CA 4.324 59.580 56.048 -1.321 0.000 1.205 145 H CB -0.505 28.595 29.762 -1.104 0.000 1.353 145 H HN 0.557 nan 8.280 nan 0.000 0.480 146 E N 0.840 120.839 120.200 -0.335 0.000 2.031 146 E HA -0.226 4.122 4.350 -0.003 0.000 0.193 146 E C 2.230 178.697 176.600 -0.221 0.000 0.994 146 E CA 1.340 57.616 56.400 -0.207 0.000 0.800 146 E CB -0.958 28.705 29.700 -0.063 0.000 0.752 146 E HN 0.862 nan 8.360 nan 0.000 0.447 147 E N -0.293 119.799 120.200 -0.180 0.000 2.085 147 E HA -0.257 4.091 4.350 -0.003 0.000 0.194 147 E C 2.482 179.001 176.600 -0.134 0.000 0.994 147 E CA 1.277 57.602 56.400 -0.125 0.000 0.801 147 E CB -0.047 29.602 29.700 -0.086 0.000 0.743 147 E HN 0.320 nan 8.360 nan 0.000 0.453 148 R N 0.173 120.564 120.500 -0.182 0.000 2.075 148 R HA -0.073 4.265 4.340 -0.003 0.000 0.232 148 R C 1.592 177.792 176.300 -0.166 0.000 1.126 148 R CA 0.879 56.902 56.100 -0.128 0.000 0.963 148 R CB -1.133 29.123 30.300 -0.072 0.000 0.858 148 R HN 0.239 nan 8.270 nan 0.000 0.435 156 V N 2.243 122.217 119.914 0.100 0.000 2.594 156 V HA -0.251 3.867 4.120 -0.003 0.000 0.253 156 V C 2.358 178.487 176.094 0.057 0.000 1.069 156 V CA 2.173 64.528 62.300 0.093 0.000 1.082 156 V CB -0.823 31.031 31.823 0.052 0.000 0.680 156 V HN 0.425 nan 8.190 nan 0.000 0.469 157 A N 0.224 123.068 122.820 0.039 0.000 1.848 157 A HA -0.225 4.094 4.320 -0.003 0.000 0.217 157 A C 2.121 179.724 177.584 0.032 0.000 1.220 157 A CA 2.572 54.626 52.037 0.027 0.000 0.645 157 A CB -1.080 17.931 19.000 0.019 0.000 0.842 157 A HN 0.697 nan 8.150 nan 0.000 0.451 158 S N -1.464 114.258 115.700 0.037 0.000 2.602 158 S HA 0.416 4.885 4.470 -0.003 0.000 0.246 158 S C 0.917 175.544 174.600 0.046 0.000 1.009 158 S CA 0.959 59.180 58.200 0.036 0.000 1.052 158 S CB -0.441 62.776 63.200 0.029 0.000 0.778 158 S HN 0.998 nan 8.310 nan 0.000 0.455 159 T N -6.104 108.484 114.554 0.058 0.000 3.172 159 T HA 0.421 4.769 4.350 -0.003 0.000 0.261 159 T C 1.530 176.268 174.700 0.064 0.000 0.854 159 T CA 0.966 63.108 62.100 0.069 0.000 0.848 159 T CB -0.447 68.482 68.868 0.102 0.000 1.267 159 T HN 1.471 nan 8.240 nan 0.000 0.581 160 G N 0.622 109.461 108.800 0.064 0.000 2.184 160 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.264 160 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.264 160 G C 0.220 175.162 174.900 0.071 0.000 0.975 160 G CA 0.983 46.116 45.100 0.056 0.000 0.642 160 G HN 1.097 nan 8.290 nan 0.000 0.536 161 T N -1.498 113.116 114.554 0.100 0.000 2.618 161 T HA 0.749 5.097 4.350 -0.003 0.000 0.293 161 T C -1.306 173.535 174.700 0.235 0.000 1.093 161 T CA 0.477 62.638 62.100 0.102 0.000 1.061 161 T CB 1.469 70.319 68.868 -0.031 0.000 1.498 161 T HN 1.629 nan 8.240 nan 0.000 0.494 162 Y N -0.736 119.549 120.300 -0.025 0.000 2.741 162 Y HA 0.733 5.281 4.550 -0.003 0.000 0.339 162 Y C -1.950 173.932 175.900 -0.030 0.000 1.226 162 Y CA -1.222 56.933 58.100 0.092 0.000 1.072 162 Y CB 0.529 39.036 38.460 0.080 0.000 1.331 162 Y HN 0.744 nan 8.280 nan 0.000 0.453 163 H N 1.435 120.520 119.070 0.025 0.000 2.569 163 H HA 0.701 5.255 4.556 -0.003 0.000 0.357 163 H C -0.820 174.574 175.328 0.111 0.000 1.153 163 H CA -0.932 55.087 56.048 -0.048 0.000 1.193 163 H CB 1.839 31.613 29.762 0.021 0.000 1.602 163 H HN 0.763 nan 8.280 nan 0.000 0.523 164 L N 2.144 123.467 121.223 0.167 0.000 2.379 164 L HA 0.469 4.807 4.340 -0.003 0.000 0.269 164 L C 0.481 177.442 176.870 0.152 0.000 1.084 164 L CA -1.078 53.890 54.840 0.212 0.000 0.802 164 L CB 0.641 42.807 42.059 0.180 0.000 1.175 164 L HN 0.397 nan 8.230 nan 0.000 0.448 165 R N 1.001 121.567 120.500 0.110 0.000 2.560 165 R HA 0.071 4.409 4.340 -0.003 0.000 0.270 165 R C 0.821 177.134 176.300 0.021 0.000 1.074 165 R CA -0.323 55.811 56.100 0.056 0.000 1.140 165 R CB 0.732 31.049 30.300 0.027 0.000 1.073 165 R HN 0.672 nan 8.270 nan 0.000 0.527 166 E N 1.185 121.395 120.200 0.016 0.000 2.058 166 E HA -0.231 4.117 4.350 -0.003 0.000 0.194 166 E C 1.457 178.055 176.600 -0.003 0.000 0.997 166 E CA 2.210 58.609 56.400 -0.000 0.000 0.801 166 E CB 0.100 29.803 29.700 0.005 0.000 0.746 166 E HN 0.665 nan 8.360 nan 0.000 0.450 167 S N 0.012 115.712 115.700 0.000 0.000 2.400 167 S HA -0.219 4.249 4.470 -0.003 0.000 0.232 167 S C 1.781 176.372 174.600 -0.015 0.000 1.025 167 S CA 1.451 59.668 58.200 0.029 0.000 0.993 167 S CB -0.340 62.902 63.200 0.070 0.000 0.808 167 S HN 0.356 nan 8.310 nan 0.000 0.478 168 E N 0.445 120.531 120.200 -0.190 0.000 2.152 168 E HA 0.004 4.352 4.350 -0.003 0.000 0.192 168 E C 1.961 178.674 176.600 0.189 0.000 0.983 168 E CA 0.919 57.172 56.400 -0.246 0.000 0.818 168 E CB -0.233 29.337 29.700 -0.217 0.000 0.758 168 E HN 0.419 nan 8.360 nan 0.000 0.467 169 L N 0.434 121.698 121.223 0.070 0.000 2.056 169 L HA -0.131 4.207 4.340 -0.003 0.000 0.207 169 L C 2.165 179.039 176.870 0.006 0.000 1.078 169 L CA 1.220 56.052 54.840 -0.014 0.000 0.749 169 L CB -0.224 41.757 42.059 -0.131 0.000 0.901 169 L HN -0.049 nan 8.230 nan 0.000 0.433 170 V N -0.507 119.434 119.914 0.046 0.000 2.287 170 V HA -0.328 3.790 4.120 -0.003 0.000 0.248 170 V C 2.324 178.515 176.094 0.162 0.000 1.053 170 V CA 2.180 64.517 62.300 0.062 0.000 1.027 170 V CB -0.875 30.987 31.823 0.065 0.000 0.646 170 V HN 0.553 nan 8.190 nan 0.000 0.447 171 F N 1.984 122.027 119.950 0.156 0.000 2.102 171 F HA -0.042 4.483 4.527 -0.004 0.000 0.298 171 F C 2.166 178.132 175.800 0.278 0.000 1.105 171 F CA 1.755 59.907 58.000 0.253 0.000 1.239 171 F CB -0.926 38.301 39.000 0.377 0.000 0.991 171 F HN 0.123 nan 8.300 nan 0.000 0.474 172 G N -0.174 108.750 108.800 0.206 0.000 2.418 172 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.217 172 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.217 172 G C 1.827 176.608 174.900 -0.199 0.000 1.158 172 G CA 0.880 45.973 45.100 -0.012 0.000 0.771 172 G HN 0.646 nan 8.290 nan 0.000 0.545 173 A N 0.933 123.668 122.820 -0.142 0.000 1.877 173 A HA -0.021 4.297 4.320 -0.003 0.000 0.216 173 A C 2.295 179.867 177.584 -0.019 0.000 1.186 173 A CA 1.986 53.941 52.037 -0.136 0.000 0.620 173 A CB -0.398 18.550 19.000 -0.087 0.000 0.822 173 A HN 0.371 nan 8.150 nan 0.000 0.443 174 K N -0.733 119.696 120.400 0.049 0.000 2.152 174 K HA -0.152 4.166 4.320 -0.003 0.000 0.206 174 K C 2.227 178.882 176.600 0.092 0.000 1.048 174 K CA 1.379 57.797 56.287 0.219 0.000 0.933 174 K CB -0.098 32.577 32.500 0.292 0.000 0.721 174 K HN 0.428 nan 8.250 nan 0.000 0.447 175 Q N -0.135 119.540 119.800 -0.207 0.000 2.137 175 Q HA -0.005 4.333 4.340 -0.003 0.000 0.198 175 Q C 2.174 178.026 176.000 -0.248 0.000 0.960 175 Q CA 1.181 56.771 55.803 -0.356 0.000 0.847 175 Q CB -0.133 28.295 28.738 -0.517 0.000 0.915 175 Q HN 0.304 nan 8.270 nan 0.000 0.448 176 A N 0.330 123.004 122.820 -0.243 0.000 1.902 176 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 176 A C 1.812 179.389 177.584 -0.012 0.000 1.181 176 A CA 1.417 53.254 52.037 -0.335 0.000 0.623 176 A CB -0.936 17.540 19.000 -0.874 0.000 0.818 176 A HN 0.523 nan 8.150 nan 0.000 0.443 177 W N 0.871 122.148 121.300 -0.039 0.000 2.381 177 W HA -0.088 4.569 4.660 -0.004 0.000 0.301 177 W C 2.309 178.788 176.519 -0.067 0.000 1.205 177 W CA 1.390 58.769 57.345 0.056 0.000 1.285 177 W CB -0.611 28.882 29.460 0.056 0.000 1.133 177 W HN 0.355 nan 8.180 nan 0.000 0.521 178 R N 0.344 120.738 120.500 -0.176 0.000 2.105 178 R HA -0.176 4.162 4.340 -0.003 0.000 0.239 178 R C 1.511 177.629 176.300 -0.304 0.000 1.135 178 R CA 1.808 57.587 56.100 -0.535 0.000 0.967 178 R CB -0.513 29.165 30.300 -1.036 0.000 0.861 178 R HN 0.143 nan 8.270 nan 0.000 0.442 179 N N 0.304 118.890 118.700 -0.189 0.000 2.412 179 N HA 0.017 4.755 4.740 -0.003 0.000 0.184 179 N C -0.201 175.265 175.510 -0.074 0.000 1.101 179 N CA 0.557 53.529 53.050 -0.129 0.000 0.881 179 N CB 0.381 38.798 38.487 -0.117 0.000 0.969 179 N HN 0.138 nan 8.380 nan 0.000 0.459 180 A N 2.388 125.210 122.820 0.003 0.000 2.505 180 A HA 0.189 4.507 4.320 -0.003 0.000 0.271 180 A C -1.234 176.329 177.584 -0.036 0.000 1.112 180 A CA -0.789 51.256 52.037 0.014 0.000 0.781 180 A CB 0.313 19.378 19.000 0.109 0.000 1.059 180 A HN 0.011 nan 8.150 nan 0.000 0.508 181 P HA -0.077 nan 4.420 nan 0.000 0.219 181 P C 1.012 178.250 177.300 -0.103 0.000 1.150 181 P CA 1.055 64.088 63.100 -0.112 0.000 0.814 181 P CB 0.167 31.764 31.700 -0.171 0.000 0.787 182 R N -1.835 118.568 120.500 -0.162 0.000 2.320 182 R HA 0.150 4.488 4.340 -0.003 0.000 0.211 182 R C 0.162 176.459 176.300 -0.005 0.000 0.931 182 R CA -0.103 55.919 56.100 -0.131 0.000 1.071 182 R CB -0.531 29.502 30.300 -0.445 0.000 1.025 182 R HN 0.172 nan 8.270 nan 0.000 0.495 183 C N 0.550 119.840 119.300 -0.016 0.000 2.239 183 C HA 0.240 4.698 4.460 -0.003 0.000 0.325 183 C C 1.822 176.778 174.990 -0.058 0.000 1.231 183 C CA -0.719 58.317 59.018 0.030 0.000 1.652 183 C CB 0.462 28.292 27.740 0.151 0.000 2.284 183 C HN 0.305 nan 8.230 nan 0.000 0.499 184 V N 6.009 125.832 119.914 -0.151 0.000 3.306 184 V HA 0.191 4.309 4.120 -0.003 0.000 0.264 184 V C 1.806 177.912 176.094 0.020 0.000 1.149 184 V CA 2.129 64.222 62.300 -0.346 0.000 1.143 184 V CB -0.183 31.446 31.823 -0.324 0.000 0.767 184 V HN 1.065 nan 8.190 nan 0.000 0.476 185 G N -0.633 108.218 108.800 0.084 0.000 3.383 185 G HA2 0.025 3.983 3.960 -0.003 0.000 0.251 185 G HA3 0.025 3.983 3.960 -0.003 0.000 0.251 185 G C 1.248 176.206 174.900 0.097 0.000 1.203 185 G CA -0.336 44.841 45.100 0.128 0.000 0.852 185 G HN 0.432 nan 8.290 nan 0.000 0.531 186 R N -0.376 120.097 120.500 -0.045 0.000 2.339 186 R HA 0.056 4.394 4.340 -0.003 0.000 0.199 186 R C 2.041 177.923 176.300 -0.697 0.000 1.018 186 R CA -0.003 55.792 56.100 -0.509 0.000 1.036 186 R CB -0.122 29.860 30.300 -0.530 0.000 0.899 186 R HN 0.427 nan 8.270 nan 0.000 0.473 187 I N 1.078 121.420 120.570 -0.380 0.000 2.423 187 I HA -0.272 3.896 4.170 -0.003 0.000 0.254 187 I C 1.586 177.623 176.117 -0.133 0.000 1.151 187 I CA 1.650 62.867 61.300 -0.138 0.000 1.421 187 I CB 0.089 38.117 38.000 0.047 0.000 1.079 187 I HN 0.107 nan 8.210 nan 0.000 0.431 188 Q N 0.104 119.786 119.800 -0.198 0.000 2.403 188 Q HA -0.099 4.239 4.340 -0.003 0.000 0.203 188 Q C 1.763 177.413 176.000 -0.584 0.000 0.932 188 Q CA 0.640 56.329 55.803 -0.191 0.000 0.945 188 Q CB -0.440 28.368 28.738 0.116 0.000 1.045 188 Q HN 0.842 nan 8.270 nan 0.000 0.511 189 W N 0.193 120.790 121.300 -1.172 0.000 2.313 189 W HA -0.150 4.508 4.660 -0.002 0.000 0.293 189 W C 1.192 177.464 176.519 -0.413 0.000 1.216 189 W CA 1.235 57.789 57.345 -1.319 0.000 1.223 189 W CB -1.226 27.614 29.460 -1.033 0.000 1.138 189 W HN 0.070 nan 8.180 nan 0.000 0.535 190 G N 1.151 109.248 108.800 -1.171 0.000 2.572 190 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.216 190 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.216 190 G C 1.022 175.716 174.900 -0.343 0.000 1.133 190 G CA 0.181 44.687 45.100 -0.991 0.000 0.791 190 G HN 0.259 nan 8.290 nan 0.000 0.538 191 K N 0.243 120.537 120.400 -0.176 0.000 2.403 191 K HA 0.466 4.784 4.320 -0.003 0.000 0.235 191 K C -1.289 175.424 176.600 0.188 0.000 1.142 191 K CA -0.554 55.743 56.287 0.018 0.000 1.114 191 K CB -0.048 32.485 32.500 0.054 0.000 1.777 191 K HN 0.084 nan 8.250 nan 0.000 0.424 192 L N 2.566 123.886 121.223 0.162 0.000 2.376 192 L HA 0.367 4.705 4.340 -0.003 0.000 0.275 192 L C -1.154 175.714 176.870 -0.004 0.000 0.987 192 L CA -0.494 54.449 54.840 0.172 0.000 0.828 192 L CB 1.763 44.005 42.059 0.305 0.000 1.249 192 L HN 0.330 nan 8.230 nan 0.000 0.409 193 Q N 3.521 123.261 119.800 -0.100 0.000 2.307 193 Q HA 0.458 4.796 4.340 -0.003 0.000 0.259 193 Q C -1.514 174.158 176.000 -0.545 0.000 0.998 193 Q CA -0.041 55.544 55.803 -0.364 0.000 0.923 193 Q CB 1.080 29.509 28.738 -0.515 0.000 1.196 193 Q HN 0.527 nan 8.270 nan 0.000 0.416 194 V N 6.592 126.219 119.914 -0.478 0.000 2.370 194 V HA 0.407 4.525 4.120 -0.003 0.000 0.279 194 V C -0.453 175.360 176.094 -0.468 0.000 1.029 194 V CA -0.400 61.667 62.300 -0.388 0.000 0.870 194 V CB 0.455 32.165 31.823 -0.188 0.000 0.984 194 V HN 0.708 nan 8.190 nan 0.000 0.451 195 F N 2.823 122.642 119.950 -0.218 0.000 2.411 195 F HA 0.369 4.894 4.527 -0.003 0.000 0.352 195 F C 0.378 176.033 175.800 -0.242 0.000 1.123 195 F CA -0.614 57.262 58.000 -0.207 0.000 1.044 195 F CB 1.461 40.339 39.000 -0.203 0.000 1.135 195 F HN 0.425 nan 8.300 nan 0.000 0.461 196 D N 3.550 123.962 120.400 0.019 0.000 2.347 196 D HA 0.376 5.014 4.640 -0.003 0.000 0.235 196 D C -0.061 176.103 176.300 -0.227 0.000 1.149 196 D CA -0.008 53.916 54.000 -0.128 0.000 0.850 196 D CB 1.504 42.263 40.800 -0.068 0.000 1.061 196 D HN 0.597 nan 8.370 nan 0.000 0.487 197 A N 4.523 127.010 122.820 -0.555 0.000 2.631 197 A HA 0.163 4.481 4.320 -0.003 0.000 0.294 197 A C 1.525 178.801 177.584 -0.513 0.000 1.156 197 A CA -0.390 51.050 52.037 -0.996 0.000 0.963 197 A CB 0.028 17.854 19.000 -1.955 0.000 1.202 197 A HN 0.561 nan 8.150 nan 0.000 0.523 198 R N 0.959 121.296 120.500 -0.273 0.000 2.377 198 R HA -0.084 4.254 4.340 -0.003 0.000 0.207 198 R C 0.290 176.540 176.300 -0.083 0.000 1.075 198 R CA 1.190 57.214 56.100 -0.126 0.000 1.035 198 R CB 0.026 30.317 30.300 -0.014 0.000 0.857 198 R HN 0.669 nan 8.270 nan 0.000 0.475 199 D N -0.810 119.547 120.400 -0.072 0.000 2.491 199 D HA 0.011 4.649 4.640 -0.003 0.000 0.228 199 D C -0.307 176.027 176.300 0.055 0.000 1.183 199 D CA -0.336 53.675 54.000 0.017 0.000 0.827 199 D CB -0.381 40.458 40.800 0.066 0.000 0.989 199 D HN -0.044 nan 8.370 nan 0.000 0.494 200 C N 0.520 119.812 119.300 -0.012 0.000 2.405 200 C HA 0.584 5.042 4.460 -0.003 0.000 0.365 200 C C 1.437 176.517 174.990 0.151 0.000 1.233 200 C CA -0.206 58.860 59.018 0.081 0.000 2.230 200 C CB 1.174 28.953 27.740 0.066 0.000 2.443 200 C HN 0.524 nan 8.230 nan 0.000 0.556 201 S N -0.386 115.471 115.700 0.262 0.000 2.911 201 S HA 0.234 4.702 4.470 -0.003 0.000 0.261 201 S C -0.102 174.659 174.600 0.268 0.000 1.021 201 S CA -0.041 58.358 58.200 0.331 0.000 1.222 201 S CB -0.158 63.166 63.200 0.207 0.000 1.171 201 S HN 0.983 nan 8.310 nan 0.000 0.669 202 S N -0.088 115.763 115.700 0.251 0.000 2.579 202 S HA 0.836 5.304 4.470 -0.003 0.000 0.272 202 S C 0.846 175.528 174.600 0.135 0.000 1.141 202 S CA -0.285 58.015 58.200 0.166 0.000 0.843 202 S CB 1.196 64.479 63.200 0.138 0.000 1.122 202 S HN 0.577 nan 8.310 nan 0.000 0.468 203 A N 0.848 123.723 122.820 0.092 0.000 1.972 203 A HA -0.058 4.260 4.320 -0.003 0.000 0.219 203 A C 2.099 179.597 177.584 -0.143 0.000 1.169 203 A CA 2.032 54.073 52.037 0.007 0.000 0.635 203 A CB -1.063 18.016 19.000 0.131 0.000 0.810 203 A HN 0.866 nan 8.150 nan 0.000 0.446 204 Q N 0.287 120.137 119.800 0.084 0.000 2.050 204 Q HA -0.175 4.163 4.340 -0.003 0.000 0.202 204 Q C 1.816 177.856 176.000 0.067 0.000 0.980 204 Q CA 2.288 58.158 55.803 0.111 0.000 0.840 204 Q CB -0.380 28.503 28.738 0.241 0.000 0.898 204 Q HN 0.741 nan 8.270 nan 0.000 0.424 205 E N -0.700 119.571 120.200 0.118 0.000 2.153 205 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 205 E C 1.993 178.750 176.600 0.262 0.000 0.988 205 E CA 1.238 57.752 56.400 0.189 0.000 0.811 205 E CB -0.111 29.727 29.700 0.230 0.000 0.746 205 E HN 0.455 nan 8.360 nan 0.000 0.466 206 M N -0.248 119.415 119.600 0.105 0.000 2.086 206 M HA -0.147 4.331 4.480 -0.003 0.000 0.261 206 M C 2.165 178.511 176.300 0.076 0.000 1.067 206 M CA 1.190 56.504 55.300 0.022 0.000 1.116 206 M CB -0.315 32.053 32.600 -0.387 0.000 1.348 206 M HN 0.132 nan 8.290 nan 0.000 0.407 207 F N 1.326 121.083 119.950 -0.322 0.000 2.065 207 F HA -0.283 4.242 4.527 -0.003 0.000 0.298 207 F C 2.809 178.544 175.800 -0.108 0.000 1.112 207 F CA 2.293 60.073 58.000 -0.367 0.000 1.212 207 F CB -0.974 37.544 39.000 -0.805 0.000 0.975 207 F HN 0.197 nan 8.300 nan 0.000 0.476 208 T N -1.147 113.325 114.554 -0.136 0.000 2.720 208 T HA -0.291 4.057 4.350 -0.003 0.000 0.268 208 T C 1.986 176.552 174.700 -0.224 0.000 1.037 208 T CA 1.998 63.956 62.100 -0.236 0.000 1.144 208 T CB -0.940 67.858 68.868 -0.117 0.000 0.864 208 T HN 0.441 nan 8.240 nan 0.000 0.444 209 Y N 0.860 121.103 120.300 -0.095 0.000 2.145 209 Y HA 0.057 4.605 4.550 -0.003 0.000 0.286 209 Y C 2.475 178.318 175.900 -0.095 0.000 1.145 209 Y CA 1.627 59.672 58.100 -0.091 0.000 1.148 209 Y CB -0.244 38.247 38.460 0.053 0.000 0.981 209 Y HN 0.213 nan 8.280 nan 0.000 0.507 210 I N -1.329 119.332 120.570 0.152 0.000 2.208 210 I HA -0.401 3.767 4.170 -0.003 0.000 0.245 210 I C 2.338 178.397 176.117 -0.097 0.000 1.097 210 I CA 1.148 62.475 61.300 0.045 0.000 1.363 210 I CB -0.534 37.472 38.000 0.011 0.000 1.051 210 I HN 0.340 nan 8.210 nan 0.000 0.413 211 C N 0.402 119.526 119.300 -0.292 0.000 2.413 211 C HA -0.184 4.274 4.460 -0.003 0.000 0.276 211 C C 2.635 177.528 174.990 -0.162 0.000 1.248 211 C CA 1.586 60.418 59.018 -0.310 0.000 1.742 211 C CB -1.524 25.906 27.740 -0.518 0.000 2.017 211 C HN 0.587 nan 8.230 nan 0.000 0.481 212 N N -0.388 118.203 118.700 -0.181 0.000 2.331 212 N HA -0.134 4.604 4.740 -0.003 0.000 0.180 212 N C 1.585 177.038 175.510 -0.095 0.000 1.019 212 N CA 1.374 54.316 53.050 -0.181 0.000 0.881 212 N CB -0.457 37.826 38.487 -0.340 0.000 0.972 212 N HN 0.758 nan 8.380 nan 0.000 0.435 213 H N -0.538 118.437 119.070 -0.159 0.000 2.326 213 H HA 0.059 4.613 4.556 -0.003 0.000 0.301 213 H C 1.969 177.375 175.328 0.130 0.000 1.081 213 H CA 1.602 57.665 56.048 0.024 0.000 1.334 213 H CB -0.014 29.782 29.762 0.057 0.000 1.385 213 H HN 0.177 nan 8.280 nan 0.000 0.504 214 I N 0.755 121.481 120.570 0.260 0.000 2.163 214 I HA -0.289 3.880 4.170 -0.003 0.000 0.243 214 I C 2.657 178.862 176.117 0.147 0.000 1.085 214 I CA 1.602 62.999 61.300 0.162 0.000 1.347 214 I CB -0.268 37.743 38.000 0.018 0.000 1.044 214 I HN 0.330 nan 8.210 nan 0.000 0.408 215 K N 0.394 120.855 120.400 0.101 0.000 2.002 215 K HA -0.280 4.038 4.320 -0.003 0.000 0.209 215 K C 2.405 179.075 176.600 0.117 0.000 1.048 215 K CA 1.863 58.196 56.287 0.077 0.000 0.930 215 K CB -0.404 32.117 32.500 0.036 0.000 0.714 215 K HN 0.205 nan 8.250 nan 0.000 0.438 216 Y N 0.841 121.190 120.300 0.083 0.000 2.070 216 Y HA -0.271 4.278 4.550 -0.003 0.000 0.280 216 Y C 2.074 178.052 175.900 0.130 0.000 1.148 216 Y CA 2.099 60.276 58.100 0.129 0.000 1.125 216 Y CB -0.637 37.977 38.460 0.256 0.000 0.975 216 Y HN 0.198 nan 8.280 nan 0.000 0.492 217 A N -0.840 122.133 122.820 0.254 0.000 1.933 217 A HA -0.193 4.125 4.320 -0.003 0.000 0.218 217 A C 2.209 179.841 177.584 0.079 0.000 1.175 217 A CA 2.313 54.454 52.037 0.173 0.000 0.628 217 A CB -1.328 17.866 19.000 0.323 0.000 0.814 217 A HN 0.551 nan 8.150 nan 0.000 0.444 218 T N -0.177 114.427 114.554 0.083 0.000 2.857 218 T HA -0.094 4.254 4.350 -0.003 0.000 0.266 218 T C 1.073 175.775 174.700 0.004 0.000 1.048 218 T CA 1.078 63.215 62.100 0.062 0.000 1.139 218 T CB -0.441 68.463 68.868 0.059 0.000 0.874 218 T HN 0.701 nan 8.240 nan 0.000 0.455 219 N N 1.502 120.173 118.700 -0.048 0.000 2.698 219 N HA -0.267 4.471 4.740 -0.003 0.000 0.258 219 N C -0.325 175.156 175.510 -0.048 0.000 0.978 219 N CA 0.465 53.463 53.050 -0.087 0.000 0.777 219 N CB -1.382 37.004 38.487 -0.167 0.000 0.907 219 N HN 0.448 nan 8.380 nan 0.000 0.543 220 R N -1.564 118.921 120.500 -0.025 0.000 3.405 220 R HA -0.212 4.126 4.340 -0.003 0.000 0.258 220 R C 1.393 177.677 176.300 -0.027 0.000 1.030 220 R CA 1.167 57.254 56.100 -0.022 0.000 0.691 220 R CB -1.822 28.463 30.300 -0.025 0.000 1.093 220 R HN 0.972 nan 8.270 nan 0.000 0.448 221 G N -0.680 108.111 108.800 -0.016 0.000 2.254 221 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.225 221 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.225 221 G C 0.001 174.890 174.900 -0.019 0.000 1.003 221 G CA 0.070 45.158 45.100 -0.020 0.000 0.622 221 G HN 0.439 nan 8.290 nan 0.000 0.507 222 N N 1.766 120.445 118.700 -0.035 0.000 3.083 222 N HA 0.491 5.229 4.740 -0.003 0.000 0.260 222 N C 0.775 176.263 175.510 -0.038 0.000 1.163 222 N CA -0.434 52.581 53.050 -0.057 0.000 1.060 222 N CB -0.304 38.142 38.487 -0.068 0.000 1.345 222 N HN 0.428 nan 8.380 nan 0.000 0.515 223 L N 1.680 122.912 121.223 0.016 0.000 2.543 223 L HA 0.114 4.452 4.340 -0.003 0.000 0.285 223 L C 0.735 177.724 176.870 0.199 0.000 1.236 223 L CA 0.376 55.294 54.840 0.129 0.000 0.871 223 L CB 0.214 42.442 42.059 0.283 0.000 1.121 223 L HN 0.332 nan 8.230 nan 0.000 0.501 224 R N 1.371 121.986 120.500 0.191 0.000 2.621 224 R HA 0.369 4.707 4.340 -0.003 0.000 0.292 224 R C -0.771 175.682 176.300 0.254 0.000 0.969 224 R CA -0.716 55.514 56.100 0.216 0.000 0.887 224 R CB 2.078 32.363 30.300 -0.026 0.000 1.180 224 R HN 0.554 nan 8.270 nan 0.000 0.450 225 S N 1.432 117.276 115.700 0.240 0.000 2.510 225 S HA 0.441 4.909 4.470 -0.003 0.000 0.279 225 S C -0.353 174.285 174.600 0.063 0.000 1.284 225 S CA -0.322 57.916 58.200 0.063 0.000 1.059 225 S CB 1.122 64.317 63.200 -0.009 0.000 0.901 225 S HN 0.669 nan 8.310 nan 0.000 0.491 226 A N 3.301 126.130 122.820 0.014 0.000 2.549 226 A HA 0.818 5.136 4.320 -0.003 0.000 0.297 226 A C -1.111 176.447 177.584 -0.044 0.000 1.061 226 A CA -0.647 51.324 52.037 -0.110 0.000 0.690 226 A CB 1.203 20.102 19.000 -0.169 0.000 1.287 226 A HN 0.817 nan 8.150 nan 0.000 0.402 227 I N 0.967 121.473 120.570 -0.107 0.000 2.619 227 I HA 0.601 4.769 4.170 -0.003 0.000 0.292 227 I C -1.035 175.119 176.117 0.062 0.000 1.100 227 I CA -0.093 61.290 61.300 0.138 0.000 1.043 227 I CB 2.339 40.412 38.000 0.121 0.000 1.239 227 I HN 0.586 nan 8.210 nan 0.000 0.420 228 T N 6.500 121.177 114.554 0.204 0.000 2.770 228 T HA 0.439 4.787 4.350 -0.003 0.000 0.283 228 T C -0.628 173.887 174.700 -0.309 0.000 0.988 228 T CA -0.351 61.742 62.100 -0.012 0.000 0.957 228 T CB 1.432 70.329 68.868 0.048 0.000 0.930 228 T HN 0.259 nan 8.240 nan 0.000 0.443 229 V N 5.117 124.779 119.914 -0.421 0.000 2.370 229 V HA 0.483 4.601 4.120 -0.003 0.000 0.279 229 V C -0.272 175.481 176.094 -0.567 0.000 1.029 229 V CA -0.728 61.306 62.300 -0.443 0.000 0.870 229 V CB 0.221 31.731 31.823 -0.522 0.000 0.984 229 V HN 0.756 nan 8.190 nan 0.000 0.451 230 F N 4.719 124.579 119.950 -0.149 0.000 2.364 230 F HA 0.484 5.009 4.527 -0.003 0.000 0.316 230 F C -1.833 173.889 175.800 -0.130 0.000 1.133 230 F CA -2.461 55.397 58.000 -0.236 0.000 1.051 230 F CB 0.588 39.451 39.000 -0.228 0.000 1.342 230 F HN 0.302 nan 8.300 nan 0.000 0.507 231 P HA -0.048 nan 4.420 nan 0.000 0.262 231 P C -0.875 176.442 177.300 0.029 0.000 1.182 231 P CA 0.004 63.000 63.100 -0.173 0.000 0.761 231 P CB 0.253 31.556 31.700 -0.661 0.000 0.795 232 Q N 4.439 124.204 119.800 -0.057 0.000 2.631 232 Q HA 0.133 4.471 4.340 -0.003 0.000 0.210 232 Q C -0.318 175.574 176.000 -0.180 0.000 1.094 232 Q CA -0.105 55.435 55.803 -0.439 0.000 1.055 232 Q CB 0.508 28.657 28.738 -0.983 0.000 1.261 232 Q HN 0.364 nan 8.270 nan 0.000 0.615 233 R N -0.456 119.901 120.500 -0.239 0.000 2.490 233 R HA 0.548 4.886 4.340 -0.003 0.000 0.278 233 R C -0.800 175.431 176.300 -0.116 0.000 1.069 233 R CA -0.071 55.967 56.100 -0.102 0.000 1.080 233 R CB 1.103 31.340 30.300 -0.104 0.000 1.030 233 R HN 0.680 nan 8.270 nan 0.000 0.491 234 A N 4.070 126.864 122.820 -0.043 0.000 2.311 234 A HA 0.381 4.699 4.320 -0.003 0.000 0.306 234 A C -2.286 175.282 177.584 -0.027 0.000 1.189 234 A CA -1.907 50.108 52.037 -0.038 0.000 0.791 234 A CB 0.734 19.740 19.000 0.009 0.000 1.172 234 A HN 0.498 nan 8.150 nan 0.000 0.481 235 P HA 0.207 nan 4.420 nan 0.000 0.257 235 P C 0.883 178.177 177.300 -0.010 0.000 1.189 235 P CA 1.663 64.750 63.100 -0.023 0.000 0.780 235 P CB 0.651 32.337 31.700 -0.022 0.000 0.772 236 G N 3.101 111.896 108.800 -0.009 0.000 3.180 236 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.197 236 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.197 236 G C 0.202 175.099 174.900 -0.004 0.000 1.149 236 G CA -0.301 44.798 45.100 -0.003 0.000 0.847 236 G HN 0.811 nan 8.290 nan 0.000 0.469 237 R N 2.157 122.654 120.500 -0.005 0.000 2.810 237 R HA 0.711 5.049 4.340 -0.003 0.000 0.245 237 R C 0.677 176.963 176.300 -0.023 0.000 1.168 237 R CA 0.344 56.436 56.100 -0.014 0.000 1.096 237 R CB 0.309 30.601 30.300 -0.013 0.000 1.259 237 R HN 0.680 nan 8.270 nan 0.000 0.518 238 G N 0.142 108.916 108.800 -0.043 0.000 2.667 238 G HA2 0.176 4.134 3.960 -0.003 0.000 0.250 238 G HA3 0.176 4.134 3.960 -0.003 0.000 0.250 238 G C -0.838 174.026 174.900 -0.060 0.000 1.212 238 G CA -0.408 44.664 45.100 -0.047 0.000 0.874 238 G HN 0.611 nan 8.290 nan 0.000 0.561 239 D N -0.685 119.699 120.400 -0.025 0.000 2.193 239 D HA 0.355 4.993 4.640 -0.003 0.000 0.249 239 D C -0.310 176.001 176.300 0.019 0.000 1.034 239 D CA -0.127 53.895 54.000 0.036 0.000 0.902 239 D CB 1.231 42.068 40.800 0.062 0.000 1.182 239 D HN 0.094 nan 8.370 nan 0.000 0.436 240 F N 1.719 121.688 119.950 0.031 0.000 2.467 240 F HA 0.264 4.789 4.527 -0.003 0.000 0.362 240 F C 1.159 176.976 175.800 0.028 0.000 1.090 240 F CA 0.131 58.137 58.000 0.009 0.000 1.202 240 F CB 0.504 39.493 39.000 -0.019 0.000 1.113 240 F HN -0.181 nan 8.300 nan 0.000 0.541 241 R N 3.665 124.282 120.500 0.195 0.000 2.771 241 R HA 0.547 4.885 4.340 -0.003 0.000 0.274 241 R C -1.184 175.249 176.300 0.223 0.000 0.987 241 R CA -0.887 55.344 56.100 0.218 0.000 0.908 241 R CB 2.255 32.720 30.300 0.275 0.000 1.213 241 R HN 0.609 nan 8.270 nan 0.000 0.468 242 I N 2.037 122.733 120.570 0.211 0.000 2.371 242 I HA 0.154 4.322 4.170 -0.003 0.000 0.282 242 I C 0.452 176.769 176.117 0.333 0.000 1.031 242 I CA -0.511 60.899 61.300 0.184 0.000 1.180 242 I CB 1.057 39.099 38.000 0.070 0.000 1.336 242 I HN 0.508 nan 8.210 nan 0.000 0.467 243 W N 3.312 124.646 121.300 0.056 0.000 2.350 243 W HA -0.141 4.517 4.660 -0.003 0.000 0.289 243 W C 1.005 177.618 176.519 0.157 0.000 1.215 243 W CA 0.242 57.690 57.345 0.172 0.000 1.236 243 W CB -0.974 28.546 29.460 0.100 0.000 1.130 243 W HN 0.413 nan 8.180 nan 0.000 0.541 244 N N 0.005 118.853 118.700 0.247 0.000 2.479 244 N HA 0.016 4.754 4.740 -0.003 0.000 0.257 244 N C 1.309 176.876 175.510 0.096 0.000 1.232 244 N CA 0.878 53.999 53.050 0.117 0.000 0.920 244 N CB 0.676 39.170 38.487 0.012 0.000 1.105 244 N HN -0.090 nan 8.380 nan 0.000 0.444 245 S N 0.436 116.185 115.700 0.080 0.000 2.461 245 S HA 0.004 4.472 4.470 -0.003 0.000 0.228 245 S C 0.278 174.870 174.600 -0.013 0.000 1.005 245 S CA 0.535 58.769 58.200 0.058 0.000 0.942 245 S CB 0.074 63.329 63.200 0.091 0.000 0.776 245 S HN 0.641 nan 8.310 nan 0.000 0.514 246 Q N -0.642 119.135 119.800 -0.038 0.000 2.379 246 Q HA 0.482 4.820 4.340 -0.003 0.000 0.278 246 Q C 0.040 175.949 176.000 -0.153 0.000 1.068 246 Q CA -0.525 55.215 55.803 -0.106 0.000 0.816 246 Q CB 1.989 30.689 28.738 -0.064 0.000 1.387 246 Q HN 0.107 nan 8.270 nan 0.000 0.413 247 L N 0.211 121.315 121.223 -0.198 0.000 2.191 247 L HA 0.013 4.351 4.340 -0.003 0.000 0.212 247 L C 0.336 177.047 176.870 -0.264 0.000 1.103 247 L CA 0.861 55.581 54.840 -0.200 0.000 0.769 247 L CB 0.135 42.063 42.059 -0.218 0.000 0.908 247 L HN 0.262 nan 8.230 nan 0.000 0.438 248 V N -0.054 119.617 119.914 -0.404 0.000 2.482 248 V HA 0.485 4.603 4.120 -0.003 0.000 0.295 248 V C -0.599 174.937 176.094 -0.931 0.000 1.026 248 V CA -0.648 61.237 62.300 -0.691 0.000 0.856 248 V CB 1.822 33.093 31.823 -0.920 0.000 1.001 248 V HN 0.146 nan 8.190 nan 0.000 0.424 249 R N 2.678 122.784 120.500 -0.657 0.000 2.680 249 R HA 0.600 4.938 4.340 -0.003 0.000 0.269 249 R C -1.812 174.299 176.300 -0.315 0.000 1.026 249 R CA -0.670 55.185 56.100 -0.409 0.000 0.889 249 R CB 1.836 32.062 30.300 -0.123 0.000 1.241 249 R HN 0.609 nan 8.270 nan 0.000 0.463 250 Y N 1.312 121.645 120.300 0.054 0.000 2.310 250 Y HA 0.551 5.099 4.550 -0.003 0.000 0.326 250 Y C 0.841 176.739 175.900 -0.003 0.000 1.151 250 Y CA -0.753 57.389 58.100 0.070 0.000 1.195 250 Y CB 1.680 40.270 38.460 0.217 0.000 1.210 250 Y HN 0.682 nan 8.280 nan 0.000 0.483 251 A N 1.839 124.714 122.820 0.092 0.000 2.466 251 A HA 0.471 4.789 4.320 -0.003 0.000 0.238 251 A C 0.566 177.928 177.584 -0.370 0.000 1.074 251 A CA 0.334 52.255 52.037 -0.193 0.000 0.774 251 A CB -0.268 18.572 19.000 -0.265 0.000 1.015 251 A HN 0.934 nan 8.150 nan 0.000 0.498 252 G N 0.756 109.299 108.800 -0.428 0.000 2.728 252 G HA2 0.540 4.498 3.960 -0.003 0.000 0.296 252 G HA3 0.540 4.498 3.960 -0.003 0.000 0.296 252 G C -1.168 173.554 174.900 -0.296 0.000 1.401 252 G CA -0.257 44.650 45.100 -0.321 0.000 1.007 252 G HN 0.503 nan 8.290 nan 0.000 0.527 253 Y N 1.457 121.781 120.300 0.040 0.000 2.353 253 Y HA 0.518 5.066 4.550 -0.003 0.000 0.340 253 Y C 0.875 176.780 175.900 0.008 0.000 0.972 253 Y CA -1.202 56.918 58.100 0.034 0.000 1.157 253 Y CB 1.250 39.728 38.460 0.030 0.000 1.157 253 Y HN 0.574 nan 8.280 nan 0.000 0.495 254 R N 2.868 123.456 120.500 0.147 0.000 2.615 254 R HA 0.315 4.653 4.340 -0.003 0.000 0.270 254 R C -0.523 175.825 176.300 0.080 0.000 1.081 254 R CA -0.191 55.958 56.100 0.082 0.000 1.154 254 R CB 0.474 30.810 30.300 0.059 0.000 1.063 254 R HN 0.842 nan 8.270 nan 0.000 0.519 255 Q N 2.939 122.768 119.800 0.048 0.000 3.976 255 Q HA 0.085 4.423 4.340 -0.003 0.000 0.198 255 Q C -1.475 174.534 176.000 0.015 0.000 0.817 255 Q CA -0.661 55.160 55.803 0.030 0.000 0.819 255 Q CB 0.639 29.394 28.738 0.027 0.000 1.556 255 Q HN 0.795 nan 8.270 nan 0.000 0.416 256 Q N 1.164 120.972 119.800 0.014 0.000 2.972 256 Q HA -0.252 4.086 4.340 -0.003 0.000 0.070 256 Q C -0.978 175.026 176.000 0.006 0.000 1.567 256 Q CA 2.302 58.110 55.803 0.008 0.000 0.386 256 Q CB -0.958 27.782 28.738 0.004 0.000 0.612 256 Q HN 0.919 nan 8.270 nan 0.000 0.322 257 D N 0.184 120.589 120.400 0.008 0.000 4.406 257 D HA 0.019 4.657 4.640 -0.003 0.000 0.141 257 D C 0.786 177.092 176.300 0.010 0.000 0.396 257 D CA 0.419 54.422 54.000 0.006 0.000 0.594 257 D CB -1.134 39.668 40.800 0.004 0.000 1.634 257 D HN 1.505 nan 8.370 nan 0.000 0.051 258 G N 0.132 108.940 108.800 0.013 0.000 2.131 258 G HA2 0.092 4.050 3.960 -0.003 0.000 0.201 258 G HA3 0.092 4.050 3.960 -0.003 0.000 0.201 258 G C 0.129 175.040 174.900 0.019 0.000 1.000 258 G CA 0.437 45.547 45.100 0.017 0.000 0.680 258 G HN 1.326 nan 8.290 nan 0.000 0.514 259 S N -1.373 114.336 115.700 0.016 0.000 2.664 259 S HA 0.866 5.334 4.470 -0.003 0.000 0.304 259 S C -0.247 174.361 174.600 0.014 0.000 1.099 259 S CA -0.568 57.640 58.200 0.013 0.000 1.003 259 S CB 3.087 66.291 63.200 0.006 0.000 1.092 259 S HN 1.032 nan 8.310 nan 0.000 0.525 260 V N 1.452 121.365 119.914 -0.001 0.000 2.513 260 V HA 0.593 4.711 4.120 -0.003 0.000 0.299 260 V C 0.019 176.095 176.094 -0.031 0.000 1.035 260 V CA -0.837 61.456 62.300 -0.010 0.000 0.889 260 V CB 1.427 33.226 31.823 -0.039 0.000 0.988 260 V HN 0.973 nan 8.190 nan 0.000 0.440 261 R N 3.099 123.609 120.500 0.016 0.000 2.215 261 R HA 0.670 5.008 4.340 -0.003 0.000 0.337 261 R C 0.374 176.662 176.300 -0.021 0.000 1.010 261 R CA 0.897 57.014 56.100 0.028 0.000 0.871 261 R CB 0.535 30.915 30.300 0.132 0.000 1.134 261 R HN 1.160 nan 8.270 nan 0.000 0.477 262 G N 2.662 111.356 108.800 -0.176 0.000 2.358 262 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.198 262 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.198 262 G C -1.519 173.058 174.900 -0.538 0.000 1.220 262 G CA -0.194 44.750 45.100 -0.262 0.000 1.187 262 G HN 0.572 nan 8.290 nan 0.000 0.544 263 D N 1.768 121.994 120.400 -0.289 0.000 2.443 263 D HA 0.557 5.195 4.640 -0.003 0.000 0.221 263 D C -1.152 175.082 176.300 -0.109 0.000 1.097 263 D CA -1.869 51.986 54.000 -0.243 0.000 0.865 263 D CB 1.579 42.521 40.800 0.237 0.000 1.034 263 D HN -0.038 nan 8.370 nan 0.000 0.511 264 P HA -0.183 nan 4.420 nan 0.000 0.217 264 P C 0.999 178.310 177.300 0.018 0.000 1.148 264 P CA 1.228 64.307 63.100 -0.035 0.000 0.834 264 P CB 0.289 31.989 31.700 -0.000 0.000 0.783 265 A N -0.707 122.149 122.820 0.059 0.000 2.019 265 A HA -0.142 4.176 4.320 -0.003 0.000 0.219 265 A C 1.593 179.222 177.584 0.075 0.000 1.164 265 A CA 1.397 53.487 52.037 0.090 0.000 0.644 265 A CB -0.892 18.198 19.000 0.150 0.000 0.805 265 A HN 0.182 nan 8.150 nan 0.000 0.449 266 N N -0.038 118.695 118.700 0.055 0.000 2.380 266 N HA 0.183 4.921 4.740 -0.003 0.000 0.255 266 N C 0.902 176.402 175.510 -0.017 0.000 1.158 266 N CA 0.089 53.154 53.050 0.026 0.000 0.878 266 N CB 0.902 39.406 38.487 0.029 0.000 1.138 266 N HN 0.215 nan 8.380 nan 0.000 0.509 267 V N 0.670 120.580 119.914 -0.008 0.000 2.307 267 V HA -0.192 3.926 4.120 -0.003 0.000 0.245 267 V C 2.418 178.508 176.094 -0.007 0.000 1.045 267 V CA 1.599 63.893 62.300 -0.010 0.000 1.024 267 V CB -0.212 31.614 31.823 0.006 0.000 0.651 267 V HN 0.369 nan 8.190 nan 0.000 0.449 268 E N -0.233 119.962 120.200 -0.007 0.000 2.038 268 E HA -0.283 4.065 4.350 -0.003 0.000 0.195 268 E C 2.149 178.674 176.600 -0.126 0.000 1.000 268 E CA 1.935 58.309 56.400 -0.044 0.000 0.803 268 E CB -0.200 29.502 29.700 0.003 0.000 0.750 268 E HN 0.464 nan 8.360 nan 0.000 0.448 269 I N 0.725 121.223 120.570 -0.120 0.000 2.361 269 I HA -0.219 3.949 4.170 -0.003 0.000 0.251 269 I C 2.042 178.096 176.117 -0.104 0.000 1.133 269 I CA 1.579 62.784 61.300 -0.158 0.000 1.413 269 I CB -0.396 37.550 38.000 -0.090 0.000 1.073 269 I HN 0.098 nan 8.210 nan 0.000 0.424 270 T N 0.397 114.918 114.554 -0.055 0.000 2.701 270 T HA -0.156 4.192 4.350 -0.003 0.000 0.263 270 T C 1.735 176.497 174.700 0.104 0.000 1.040 270 T CA 1.751 63.860 62.100 0.015 0.000 1.147 270 T CB -0.269 68.602 68.868 0.006 0.000 0.865 270 T HN 0.457 nan 8.240 nan 0.000 0.426 271 E N 0.906 121.146 120.200 0.067 0.000 2.070 271 E HA -0.108 4.240 4.350 -0.003 0.000 0.197 271 E C 2.253 178.896 176.600 0.071 0.000 1.004 271 E CA 0.956 57.404 56.400 0.080 0.000 0.805 271 E CB -0.367 29.358 29.700 0.040 0.000 0.744 271 E HN 0.390 nan 8.360 nan 0.000 0.451 272 L N 0.378 121.604 121.223 0.005 0.000 2.131 272 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 272 L C 2.565 179.512 176.870 0.129 0.000 1.092 272 L CA 0.671 55.538 54.840 0.046 0.000 0.759 272 L CB -0.323 41.671 42.059 -0.107 0.000 0.903 272 L HN 0.345 nan 8.230 nan 0.000 0.435 273 C N -0.229 119.110 119.300 0.064 0.000 2.446 273 C HA -0.121 4.337 4.460 -0.003 0.000 0.277 273 C C 2.692 177.841 174.990 0.265 0.000 1.275 273 C CA 0.406 59.475 59.018 0.084 0.000 1.727 273 C CB -0.509 27.200 27.740 -0.052 0.000 2.010 273 C HN 0.417 nan 8.230 nan 0.000 0.486 274 I N 0.216 120.965 120.570 0.298 0.000 2.163 274 I HA -0.252 3.916 4.170 -0.003 0.000 0.240 274 I C 2.687 178.884 176.117 0.133 0.000 1.081 274 I CA 1.466 62.916 61.300 0.248 0.000 1.353 274 I CB -0.754 37.364 38.000 0.197 0.000 1.054 274 I HN 0.416 nan 8.210 nan 0.000 0.407 275 Q N 0.093 119.955 119.800 0.103 0.000 2.133 275 Q HA -0.272 4.066 4.340 -0.003 0.000 0.208 275 Q C 1.374 177.324 176.000 -0.083 0.000 0.991 275 Q CA 1.770 57.579 55.803 0.009 0.000 0.867 275 Q CB -0.248 28.497 28.738 0.011 0.000 0.911 275 Q HN 0.611 nan 8.270 nan 0.000 0.417 276 H N -1.396 117.669 119.070 -0.009 0.000 2.592 276 H HA 0.228 4.783 4.556 -0.003 0.000 0.291 276 H C 0.318 175.633 175.328 -0.022 0.000 1.052 276 H CA 0.568 56.587 56.048 -0.048 0.000 1.175 276 H CB 0.242 29.932 29.762 -0.120 0.000 1.378 276 H HN 0.407 nan 8.280 nan 0.000 0.576 277 G N 0.403 109.249 108.800 0.078 0.000 2.370 277 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.268 277 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.268 277 G C -0.565 174.416 174.900 0.135 0.000 1.122 277 G CA -0.048 45.088 45.100 0.059 0.000 0.963 277 G HN 0.419 nan 8.290 nan 0.000 0.500 278 W N 1.354 122.641 121.300 -0.021 0.000 2.573 278 W HA 0.703 5.361 4.660 -0.003 0.000 0.326 278 W C 0.227 176.744 176.519 -0.003 0.000 1.049 278 W CA -0.791 56.544 57.345 -0.016 0.000 1.220 278 W CB 1.411 30.871 29.460 -0.001 0.000 1.373 278 W HN 0.176 nan 8.180 nan 0.000 0.507 279 T N 8.424 122.574 114.554 -0.673 0.000 2.737 279 T HA 0.215 4.563 4.350 -0.003 0.000 0.296 279 T C -2.092 171.802 174.700 -1.345 0.000 0.922 279 T CA -0.691 60.987 62.100 -0.704 0.000 1.079 279 T CB 0.534 69.141 68.868 -0.435 0.000 0.892 279 T HN 0.172 nan 8.240 nan 0.000 0.514 280 P HA 0.258 nan 4.420 nan 0.000 0.272 280 P C 0.576 177.432 177.300 -0.740 0.000 1.248 280 P CA -0.196 62.318 63.100 -0.977 0.000 0.799 280 P CB 0.461 31.879 31.700 -0.469 0.000 0.997 281 G N -1.885 106.618 108.800 -0.495 0.000 3.008 281 G HA2 0.529 4.487 3.960 -0.003 0.000 0.181 281 G HA3 0.529 4.487 3.960 -0.003 0.000 0.181 281 G C -0.196 174.402 174.900 -0.503 0.000 1.309 281 G CA -0.037 44.919 45.100 -0.240 0.000 1.009 281 G HN 0.616 nan 8.290 nan 0.000 0.584 282 N N -1.089 117.483 118.700 -0.213 0.000 2.393 282 N HA 0.517 5.255 4.740 -0.003 0.000 0.256 282 N C 0.259 175.775 175.510 0.011 0.000 1.449 282 N CA 0.322 53.253 53.050 -0.199 0.000 0.887 282 N CB 0.633 39.023 38.487 -0.161 0.000 1.374 282 N HN 1.012 nan 8.380 nan 0.000 0.503 283 G N -1.221 107.680 108.800 0.168 0.000 2.644 283 G HA2 0.534 4.492 3.960 -0.003 0.000 0.307 283 G HA3 0.534 4.492 3.960 -0.003 0.000 0.307 283 G C 0.261 175.242 174.900 0.135 0.000 1.250 283 G CA -0.371 44.822 45.100 0.155 0.000 0.996 283 G HN 0.262 nan 8.290 nan 0.000 0.489 284 R N -1.026 119.449 120.500 -0.042 0.000 2.297 284 R HA 0.211 4.549 4.340 -0.003 0.000 0.197 284 R C -0.231 175.628 176.300 -0.735 0.000 0.943 284 R CA 0.408 56.305 56.100 -0.340 0.000 1.038 284 R CB -0.000 30.021 30.300 -0.464 0.000 0.957 284 R HN 0.363 nan 8.270 nan 0.000 0.484 285 F N 0.221 120.141 119.950 -0.049 0.000 2.556 285 F HA 0.246 4.772 4.527 -0.003 0.000 0.384 285 F C -0.981 174.773 175.800 -0.075 0.000 1.493 285 F CA -1.250 56.483 58.000 -0.445 0.000 1.119 285 F CB 0.647 39.215 39.000 -0.720 0.000 1.280 285 F HN -0.259 nan 8.300 nan 0.000 0.525 286 D N 1.739 122.310 120.400 0.286 0.000 2.317 286 D HA 0.184 4.822 4.640 -0.003 0.000 0.252 286 D C 0.321 176.877 176.300 0.426 0.000 1.174 286 D CA 0.215 54.445 54.000 0.384 0.000 0.866 286 D CB 2.261 43.356 40.800 0.492 0.000 1.127 286 D HN -0.067 nan 8.370 nan 0.000 0.467 287 V N 3.779 123.916 119.914 0.371 0.000 2.585 287 V HA -0.006 4.112 4.120 -0.003 0.000 0.296 287 V C 0.965 177.080 176.094 0.036 0.000 1.035 287 V CA -0.240 62.173 62.300 0.189 0.000 1.084 287 V CB 0.435 32.318 31.823 0.100 0.000 0.953 287 V HN 0.336 nan 8.190 nan 0.000 0.483 288 L N 8.218 129.363 121.223 -0.129 0.000 2.417 288 L HA 0.361 4.699 4.340 -0.003 0.000 0.268 288 L C -1.681 174.956 176.870 -0.388 0.000 1.158 288 L CA -1.394 53.228 54.840 -0.363 0.000 0.819 288 L CB 1.061 42.929 42.059 -0.318 0.000 1.112 288 L HN 0.500 nan 8.230 nan 0.000 0.458 289 P HA 0.213 nan 4.420 nan 0.000 0.276 289 P C -1.091 176.043 177.300 -0.277 0.000 1.261 289 P CA -0.487 62.358 63.100 -0.425 0.000 0.800 289 P CB 0.999 32.300 31.700 -0.664 0.000 1.066 290 L N 0.930 122.084 121.223 -0.116 0.000 2.307 290 L HA 0.339 4.677 4.340 -0.003 0.000 0.282 290 L C 0.243 177.070 176.870 -0.072 0.000 1.051 290 L CA -1.013 53.791 54.840 -0.061 0.000 0.804 290 L CB 0.909 42.992 42.059 0.041 0.000 1.197 290 L HN 0.216 nan 8.230 nan 0.000 0.431 291 L N 4.881 126.030 121.223 -0.123 0.000 2.283 291 L HA 0.467 4.805 4.340 -0.003 0.000 0.281 291 L C -0.518 176.210 176.870 -0.237 0.000 1.033 291 L CA 0.097 54.778 54.840 -0.265 0.000 0.848 291 L CB 0.810 42.629 42.059 -0.401 0.000 1.226 291 L HN 0.387 nan 8.230 nan 0.000 0.429 292 L N 4.131 125.252 121.223 -0.169 0.000 2.317 292 L HA 0.593 4.931 4.340 -0.003 0.000 0.281 292 L C -0.268 176.499 176.870 -0.170 0.000 1.024 292 L CA -0.514 54.241 54.840 -0.142 0.000 0.810 292 L CB 1.789 43.751 42.059 -0.162 0.000 1.240 292 L HN 0.540 nan 8.230 nan 0.000 0.427 293 Q N 2.336 122.075 119.800 -0.102 0.000 2.321 293 Q HA 0.692 5.030 4.340 -0.003 0.000 0.270 293 Q C -1.343 174.613 176.000 -0.073 0.000 1.032 293 Q CA -0.589 55.171 55.803 -0.071 0.000 0.784 293 Q CB 2.356 31.127 28.738 0.055 0.000 1.264 293 Q HN 0.788 nan 8.270 nan 0.000 0.448 294 A N 4.823 127.553 122.820 -0.151 0.000 2.279 294 A HA 0.694 5.012 4.320 -0.003 0.000 0.303 294 A C -2.456 174.877 177.584 -0.420 0.000 1.108 294 A CA -1.677 50.115 52.037 -0.408 0.000 0.830 294 A CB 0.269 19.127 19.000 -0.235 0.000 1.106 294 A HN 0.616 nan 8.150 nan 0.000 0.493 295 P HA -0.032 nan 4.420 nan 0.000 0.263 295 P C -0.578 176.618 177.300 -0.172 0.000 1.168 295 P CA 0.939 63.819 63.100 -0.367 0.000 0.759 295 P CB 0.122 31.581 31.700 -0.402 0.000 0.782 296 D N 0.171 120.519 120.400 -0.087 0.000 2.860 296 D HA -0.215 4.423 4.640 -0.003 0.000 0.229 296 D C -0.230 176.059 176.300 -0.019 0.000 1.169 296 D CA 1.394 55.375 54.000 -0.032 0.000 0.737 296 D CB -0.848 39.934 40.800 -0.031 0.000 1.080 296 D HN 0.571 nan 8.370 nan 0.000 0.424 297 E N -0.839 119.347 120.200 -0.023 0.000 2.369 297 E HA 0.688 5.036 4.350 -0.003 0.000 0.270 297 E C -0.299 176.307 176.600 0.011 0.000 0.909 297 E CA -0.899 55.494 56.400 -0.012 0.000 0.775 297 E CB 1.510 31.186 29.700 -0.039 0.000 1.270 297 E HN 0.126 nan 8.360 nan 0.000 0.445 298 A N 2.502 125.330 122.820 0.013 0.000 2.425 298 A HA 0.367 4.685 4.320 -0.003 0.000 0.249 298 A C -2.043 175.484 177.584 -0.095 0.000 1.084 298 A CA -1.045 51.002 52.037 0.016 0.000 0.781 298 A CB -0.395 18.636 19.000 0.051 0.000 1.019 298 A HN 0.362 nan 8.150 nan 0.000 0.490 299 P HA 0.129 nan 4.420 nan 0.000 0.269 299 P C -0.648 176.467 177.300 -0.308 0.000 1.217 299 P CA 0.207 63.006 63.100 -0.501 0.000 0.783 299 P CB 0.617 31.544 31.700 -1.288 0.000 0.898 300 E N 0.334 120.419 120.200 -0.192 0.000 2.210 300 E HA 0.372 4.720 4.350 -0.003 0.000 0.266 300 E C -0.765 175.778 176.600 -0.095 0.000 0.883 300 E CA -1.086 55.253 56.400 -0.100 0.000 0.761 300 E CB 1.682 31.427 29.700 0.076 0.000 1.156 300 E HN 0.270 nan 8.360 nan 0.000 0.412 301 L N 3.299 124.349 121.223 -0.288 0.000 2.397 301 L HA 0.409 4.747 4.340 -0.003 0.000 0.271 301 L C -1.453 175.060 176.870 -0.595 0.000 1.148 301 L CA 0.481 55.152 54.840 -0.281 0.000 0.825 301 L CB 0.109 42.045 42.059 -0.204 0.000 1.117 301 L HN 0.420 nan 8.230 nan 0.000 0.456 302 F N 3.445 123.200 119.950 -0.324 0.000 2.588 302 F HA 0.422 4.948 4.527 -0.003 0.000 0.314 302 F C -0.523 175.085 175.800 -0.320 0.000 1.134 302 F CA -0.760 56.924 58.000 -0.527 0.000 0.961 302 F CB 1.879 40.298 39.000 -0.968 0.000 1.239 302 F HN 0.011 nan 8.300 nan 0.000 0.448 303 V N 4.722 124.581 119.914 -0.092 0.000 2.383 303 V HA 0.314 4.432 4.120 -0.003 0.000 0.275 303 V C 0.155 176.386 176.094 0.227 0.000 1.036 303 V CA -0.720 61.613 62.300 0.055 0.000 0.889 303 V CB 1.415 33.290 31.823 0.088 0.000 0.985 303 V HN 0.548 nan 8.190 nan 0.000 0.459 304 L N 7.791 129.150 121.223 0.225 0.000 2.499 304 L HA 0.181 4.519 4.340 -0.003 0.000 0.273 304 L C -2.039 174.938 176.870 0.178 0.000 1.195 304 L CA -1.271 53.714 54.840 0.242 0.000 0.882 304 L CB 0.474 42.593 42.059 0.100 0.000 1.133 304 L HN 0.439 nan 8.230 nan 0.000 0.483 305 P HA 0.061 nan 4.420 nan 0.000 0.266 305 P C -1.974 175.374 177.300 0.080 0.000 1.215 305 P CA -0.925 62.247 63.100 0.119 0.000 0.763 305 P CB 0.497 32.252 31.700 0.091 0.000 0.806 306 P HA -0.263 nan 4.420 nan 0.000 0.218 306 P C 1.388 178.719 177.300 0.052 0.000 1.154 306 P CA 1.474 64.616 63.100 0.071 0.000 0.872 306 P CB -0.192 31.553 31.700 0.076 0.000 0.790 307 E N -0.313 119.914 120.200 0.045 0.000 2.333 307 E HA -0.141 4.207 4.350 -0.003 0.000 0.198 307 E C 1.827 178.441 176.600 0.023 0.000 1.007 307 E CA 0.959 57.378 56.400 0.031 0.000 0.845 307 E CB -1.048 28.668 29.700 0.027 0.000 0.766 307 E HN 0.320 nan 8.360 nan 0.000 0.507 308 L N 0.952 122.189 121.223 0.023 0.000 2.209 308 L HA 0.042 4.380 4.340 -0.003 0.000 0.207 308 L C 0.850 177.727 176.870 0.013 0.000 1.094 308 L CA 0.259 55.106 54.840 0.011 0.000 0.790 308 L CB 0.313 42.370 42.059 -0.004 0.000 0.932 308 L HN -0.072 nan 8.230 nan 0.000 0.447 309 V N 2.252 122.176 119.914 0.016 0.000 2.370 309 V HA 0.059 4.177 4.120 -0.003 0.000 0.257 309 V C 0.120 176.235 176.094 0.035 0.000 1.064 309 V CA -0.368 61.941 62.300 0.014 0.000 0.975 309 V CB 0.702 32.527 31.823 0.002 0.000 1.067 309 V HN 0.071 nan 8.190 nan 0.000 0.485 310 L N 6.102 127.349 121.223 0.039 0.000 2.361 310 L HA 0.414 4.752 4.340 -0.003 0.000 0.278 310 L C 0.288 177.187 176.870 0.049 0.000 1.113 310 L CA 0.828 55.686 54.840 0.030 0.000 0.849 310 L CB 0.375 42.445 42.059 0.018 0.000 1.155 310 L HN 0.665 nan 8.230 nan 0.000 0.452 311 E N 3.225 123.438 120.200 0.022 0.000 2.316 311 E HA 0.669 5.017 4.350 -0.003 0.000 0.258 311 E C -1.439 175.109 176.600 -0.087 0.000 0.952 311 E CA -1.092 55.323 56.400 0.026 0.000 0.818 311 E CB 2.360 32.099 29.700 0.066 0.000 1.260 311 E HN 0.347 nan 8.360 nan 0.000 0.416 312 V N 2.645 122.492 119.914 -0.112 0.000 2.488 312 V HA 0.268 4.386 4.120 -0.003 0.000 0.293 312 V C -2.436 173.605 176.094 -0.089 0.000 1.027 312 V CA -1.695 60.484 62.300 -0.202 0.000 0.862 312 V CB 1.680 33.173 31.823 -0.550 0.000 1.008 312 V HN 0.539 nan 8.190 nan 0.000 0.428 313 P HA 0.256 nan 4.420 nan 0.000 0.276 313 P C -0.737 176.575 177.300 0.020 0.000 1.235 313 P CA -0.046 63.032 63.100 -0.038 0.000 0.772 313 P CB 1.072 32.757 31.700 -0.025 0.000 0.871 314 L N 3.831 125.097 121.223 0.072 0.000 2.350 314 L HA 0.473 4.811 4.340 -0.003 0.000 0.275 314 L C 1.092 178.109 176.870 0.245 0.000 1.099 314 L CA -0.189 54.751 54.840 0.167 0.000 0.808 314 L CB 0.461 42.666 42.059 0.243 0.000 1.149 314 L HN 0.510 nan 8.230 nan 0.000 0.442 315 E N 1.011 121.340 120.200 0.215 0.000 2.407 315 E HA 0.359 4.707 4.350 -0.003 0.000 0.279 315 E C -1.472 175.175 176.600 0.079 0.000 1.012 315 E CA -0.969 55.571 56.400 0.233 0.000 0.800 315 E CB 2.010 31.820 29.700 0.184 0.000 1.276 315 E HN 0.496 nan 8.360 nan 0.000 0.452 316 H N 1.736 120.691 119.070 -0.191 0.000 2.463 316 H HA 0.231 4.785 4.556 -0.003 0.000 0.332 316 H C -1.689 173.374 175.328 -0.442 0.000 1.127 316 H CA -2.230 53.562 56.048 -0.426 0.000 1.238 316 H CB 1.935 31.317 29.762 -0.634 0.000 1.478 316 H HN 0.407 nan 8.280 nan 0.000 0.499 317 P HA -0.144 nan 4.420 nan 0.000 0.218 317 P C 0.916 177.985 177.300 -0.386 0.000 1.146 317 P CA 1.907 64.430 63.100 -0.962 0.000 0.813 317 P CB 0.399 31.527 31.700 -0.953 0.000 0.778 318 T N -4.999 109.482 114.554 -0.122 0.000 2.992 318 T HA 0.196 4.544 4.350 -0.003 0.000 0.255 318 T C 0.832 175.548 174.700 0.027 0.000 0.938 318 T CA -0.239 61.870 62.100 0.014 0.000 0.895 318 T CB -0.600 68.287 68.868 0.031 0.000 1.221 318 T HN -0.051 nan 8.240 nan 0.000 0.512 319 L N 2.729 123.977 121.223 0.043 0.000 2.375 319 L HA 0.556 4.894 4.340 -0.003 0.000 0.276 319 L C 2.100 178.678 176.870 -0.486 0.000 1.162 319 L CA -0.120 54.428 54.840 -0.486 0.000 0.991 319 L CB -0.007 41.390 42.059 -1.102 0.000 1.315 319 L HN 0.442 nan 8.230 nan 0.000 0.431 320 E N 3.847 123.917 120.200 -0.216 0.000 2.136 320 E HA -0.242 4.106 4.350 -0.003 0.000 0.202 320 E C 1.583 178.182 176.600 -0.001 0.000 1.019 320 E CA 2.265 58.632 56.400 -0.056 0.000 0.819 320 E CB -0.790 28.937 29.700 0.046 0.000 0.739 320 E HN 0.886 nan 8.360 nan 0.000 0.458 321 W N -1.311 120.051 121.300 0.103 0.000 2.525 321 W HA 0.088 4.747 4.660 -0.002 0.000 0.259 321 W C 1.903 178.477 176.519 0.092 0.000 1.253 321 W CA 0.380 57.771 57.345 0.075 0.000 1.262 321 W CB -0.923 28.557 29.460 0.034 0.000 1.122 321 W HN 0.235 nan 8.180 nan 0.000 0.607 322 F N 2.909 122.653 119.950 -0.343 0.000 2.126 322 F HA -0.151 4.375 4.527 -0.003 0.000 0.299 322 F C 2.736 178.560 175.800 0.040 0.000 1.096 322 F CA 3.074 60.950 58.000 -0.208 0.000 1.255 322 F CB -0.541 38.215 39.000 -0.407 0.000 0.997 322 F HN -0.075 nan 8.300 nan 0.000 0.479 323 A N -0.224 122.741 122.820 0.242 0.000 2.070 323 A HA -0.034 4.284 4.320 -0.003 0.000 0.220 323 A C 2.217 179.877 177.584 0.126 0.000 1.159 323 A CA 1.324 53.474 52.037 0.189 0.000 0.656 323 A CB -1.283 17.805 19.000 0.146 0.000 0.800 323 A HN 0.422 nan 8.150 nan 0.000 0.453 324 A N -0.424 122.477 122.820 0.135 0.000 2.119 324 A HA 0.130 4.448 4.320 -0.003 0.000 0.217 324 A C 1.880 179.516 177.584 0.086 0.000 1.153 324 A CA 0.893 53.001 52.037 0.119 0.000 0.692 324 A CB -0.491 18.602 19.000 0.156 0.000 0.799 324 A HN 0.478 nan 8.150 nan 0.000 0.458 325 L N -1.017 120.231 121.223 0.041 0.000 2.353 325 L HA -0.022 4.316 4.340 -0.003 0.000 0.220 325 L C 1.905 178.820 176.870 0.075 0.000 1.133 325 L CA 0.713 55.552 54.840 -0.001 0.000 0.798 325 L CB -0.494 41.449 42.059 -0.194 0.000 0.922 325 L HN 0.573 nan 8.230 nan 0.000 0.445 326 G N 0.318 109.173 108.800 0.090 0.000 2.168 326 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.257 326 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.257 326 G C 0.286 175.281 174.900 0.159 0.000 0.997 326 G CA 0.171 45.345 45.100 0.123 0.000 0.708 326 G HN 0.275 nan 8.290 nan 0.000 0.520 327 L N -0.791 120.503 121.223 0.119 0.000 2.466 327 L HA 0.781 5.119 4.340 -0.003 0.000 0.257 327 L C 0.978 177.696 176.870 -0.253 0.000 1.189 327 L CA -0.203 54.658 54.840 0.035 0.000 0.813 327 L CB 0.901 43.044 42.059 0.140 0.000 1.118 327 L HN 0.622 nan 8.230 nan 0.000 0.471 328 R N 0.379 120.470 120.500 -0.683 0.000 2.741 328 R HA 0.461 4.799 4.340 -0.003 0.000 0.276 328 R C -2.321 173.797 176.300 -0.304 0.000 1.028 328 R CA -0.987 54.845 56.100 -0.446 0.000 0.865 328 R CB 1.260 31.270 30.300 -0.483 0.000 1.268 328 R HN 0.663 nan 8.270 nan 0.000 0.475 329 W N 2.268 123.454 121.300 -0.190 0.000 3.213 329 W HA 0.359 5.017 4.660 -0.004 0.000 0.318 329 W C -1.208 175.369 176.519 0.097 0.000 1.248 329 W CA -1.017 56.314 57.345 -0.023 0.000 1.187 329 W CB 1.840 31.238 29.460 -0.104 0.000 1.403 329 W HN 0.705 nan 8.180 nan 0.000 0.556 330 Y N 1.336 121.507 120.300 -0.216 0.000 2.326 330 Y HA 0.518 5.066 4.550 -0.003 0.000 0.333 330 Y C 0.809 176.920 175.900 0.352 0.000 1.240 330 Y CA 0.146 58.233 58.100 -0.022 0.000 1.365 330 Y CB 0.202 38.509 38.460 -0.256 0.000 1.289 330 Y HN 0.353 nan 8.280 nan 0.000 0.548 331 A N 2.462 125.539 122.820 0.429 0.000 2.016 331 A HA 0.082 4.400 4.320 -0.003 0.000 0.217 331 A C 0.460 178.384 177.584 0.567 0.000 1.162 331 A CA 0.347 52.682 52.037 0.496 0.000 0.662 331 A CB -0.326 18.785 19.000 0.184 0.000 0.812 331 A HN 0.710 nan 8.150 nan 0.000 0.450 332 L N 1.667 123.165 121.223 0.458 0.000 2.265 332 L HA 0.451 4.789 4.340 -0.003 0.000 0.289 332 L C -2.618 174.368 176.870 0.193 0.000 1.033 332 L CA -2.096 52.907 54.840 0.273 0.000 0.814 332 L CB 1.794 43.946 42.059 0.155 0.000 1.203 332 L HN -0.055 nan 8.230 nan 0.000 0.423 333 P HA 0.328 nan 4.420 nan 0.000 0.284 333 P C -1.474 175.718 177.300 -0.180 0.000 1.432 333 P CA -0.322 62.606 63.100 -0.287 0.000 0.929 333 P CB 1.327 32.437 31.700 -0.984 0.000 1.158 334 A N 4.552 127.278 122.820 -0.156 0.000 2.323 334 A HA 0.445 4.763 4.320 -0.003 0.000 0.305 334 A C -0.122 177.258 177.584 -0.340 0.000 1.275 334 A CA -0.688 51.203 52.037 -0.244 0.000 0.804 334 A CB 0.849 19.706 19.000 -0.239 0.000 1.152 334 A HN 0.307 nan 8.150 nan 0.000 0.487 335 V N 3.075 122.637 119.914 -0.587 0.000 2.508 335 V HA 0.278 4.397 4.120 -0.003 0.000 0.281 335 V C 1.180 176.865 176.094 -0.683 0.000 1.041 335 V CA 1.084 62.968 62.300 -0.694 0.000 1.016 335 V CB 1.136 32.305 31.823 -1.089 0.000 0.984 335 V HN 1.107 nan 8.190 nan 0.000 0.478 336 S N 1.680 117.178 115.700 -0.337 0.000 2.733 336 S HA 0.044 4.512 4.470 -0.003 0.000 0.247 336 S C 0.877 175.448 174.600 -0.049 0.000 1.043 336 S CA -0.004 58.085 58.200 -0.184 0.000 1.066 336 S CB -0.081 63.053 63.200 -0.110 0.000 1.045 336 S HN 0.789 nan 8.310 nan 0.000 0.586 337 N N 1.229 119.909 118.700 -0.033 0.000 2.230 337 N HA 0.279 5.017 4.740 -0.003 0.000 0.202 337 N C 0.198 175.758 175.510 0.083 0.000 1.119 337 N CA -0.205 52.871 53.050 0.045 0.000 0.851 337 N CB -0.337 38.185 38.487 0.058 0.000 0.990 337 N HN 0.386 nan 8.380 nan 0.000 0.497 338 M N 0.308 119.964 119.600 0.094 0.000 2.267 338 M HA 0.321 4.799 4.480 -0.003 0.000 0.303 338 M C -0.402 176.035 176.300 0.228 0.000 1.164 338 M CA -0.834 54.575 55.300 0.182 0.000 1.060 338 M CB 1.676 34.425 32.600 0.248 0.000 1.455 338 M HN 0.048 nan 8.290 nan 0.000 0.483 339 L N 2.215 123.571 121.223 0.222 0.000 2.313 339 L HA 0.505 4.843 4.340 -0.003 0.000 0.283 339 L C -1.425 175.568 176.870 0.206 0.000 1.013 339 L CA -0.946 54.008 54.840 0.191 0.000 0.816 339 L CB 1.325 43.444 42.059 0.100 0.000 1.236 339 L HN 0.542 nan 8.230 nan 0.000 0.419 340 L N 5.263 126.606 121.223 0.200 0.000 2.264 340 L HA 0.430 4.768 4.340 -0.003 0.000 0.289 340 L C -0.419 176.473 176.870 0.037 0.000 1.044 340 L CA 0.335 55.190 54.840 0.025 0.000 0.807 340 L CB 1.059 43.148 42.059 0.051 0.000 1.192 340 L HN 0.621 nan 8.230 nan 0.000 0.425 341 E N 6.815 126.946 120.200 -0.114 0.000 2.129 341 E HA 0.358 4.707 4.350 -0.003 0.000 0.268 341 E C -1.544 174.958 176.600 -0.163 0.000 0.900 341 E CA -0.388 55.953 56.400 -0.098 0.000 0.755 341 E CB 0.897 30.537 29.700 -0.100 0.000 1.117 341 E HN 0.712 nan 8.360 nan 0.000 0.410 342 I N 2.584 123.067 120.570 -0.146 0.000 2.447 342 I HA 0.276 4.444 4.170 -0.003 0.000 0.287 342 I C 0.887 176.775 176.117 -0.381 0.000 1.023 342 I CA -0.731 60.350 61.300 -0.366 0.000 1.083 342 I CB 1.984 39.731 38.000 -0.421 0.000 1.245 342 I HN 0.778 nan 8.210 nan 0.000 0.434 343 G N 4.269 112.839 108.800 -0.384 0.000 2.379 343 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.297 343 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.297 343 G C 1.024 175.995 174.900 0.118 0.000 1.004 343 G CA 0.844 45.942 45.100 -0.003 0.000 0.921 343 G HN 1.514 nan 8.290 nan 0.000 0.511 344 G N -1.900 106.907 108.800 0.013 0.000 2.299 344 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.237 344 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.237 344 G C 0.574 175.421 174.900 -0.090 0.000 1.027 344 G CA 0.397 45.506 45.100 0.016 0.000 0.619 344 G HN 1.276 nan 8.290 nan 0.000 0.513 345 L N 1.065 122.170 121.223 -0.196 0.000 2.417 345 L HA 0.562 4.901 4.340 -0.003 0.000 0.268 345 L C 0.336 176.964 176.870 -0.403 0.000 1.158 345 L CA -0.243 54.356 54.840 -0.402 0.000 0.819 345 L CB 0.891 42.582 42.059 -0.612 0.000 1.112 345 L HN 0.219 nan 8.230 nan 0.000 0.458 346 E N 2.400 122.306 120.200 -0.490 0.000 2.191 346 E HA 0.354 4.702 4.350 -0.003 0.000 0.263 346 E C -1.495 174.819 176.600 -0.478 0.000 0.881 346 E CA -0.407 55.786 56.400 -0.344 0.000 0.757 346 E CB 1.636 31.229 29.700 -0.177 0.000 1.147 346 E HN 0.268 nan 8.360 nan 0.000 0.414 347 F N 2.052 121.968 119.950 -0.058 0.000 2.293 347 F HA 0.090 4.615 4.527 -0.003 0.000 0.370 347 F C 1.612 177.444 175.800 0.054 0.000 1.090 347 F CA -0.490 57.503 58.000 -0.011 0.000 1.133 347 F CB 1.067 40.048 39.000 -0.032 0.000 1.360 347 F HN 0.440 nan 8.300 nan 0.000 0.489 348 S N 1.503 117.304 115.700 0.169 0.000 2.442 348 S HA 0.080 4.548 4.470 -0.003 0.000 0.236 348 S C 0.875 175.600 174.600 0.208 0.000 1.007 348 S CA 0.466 58.762 58.200 0.160 0.000 0.965 348 S CB -0.030 63.241 63.200 0.118 0.000 0.773 348 S HN 0.507 nan 8.310 nan 0.000 0.504 349 A N 0.523 123.509 122.820 0.277 0.000 2.409 349 A HA 0.820 5.138 4.320 -0.003 0.000 0.300 349 A C -0.211 177.632 177.584 0.431 0.000 1.273 349 A CA -0.178 52.043 52.037 0.307 0.000 0.774 349 A CB 0.835 19.977 19.000 0.237 0.000 1.144 349 A HN 0.926 nan 8.150 nan 0.000 0.472 350 A N 4.291 127.312 122.820 0.334 0.000 3.156 350 A HA 0.671 4.989 4.320 -0.003 0.000 0.311 350 A C -3.000 174.734 177.584 0.249 0.000 1.129 350 A CA -1.136 51.066 52.037 0.276 0.000 0.809 350 A CB 0.523 19.678 19.000 0.258 0.000 1.257 350 A HN 0.499 nan 8.150 nan 0.000 0.491 351 P HA 0.385 nan 4.420 nan 0.000 0.267 351 P C -0.844 176.496 177.300 0.066 0.000 1.205 351 P CA 0.426 63.501 63.100 -0.041 0.000 0.765 351 P CB 0.256 31.905 31.700 -0.085 0.000 0.828 352 F N 0.132 120.051 119.950 -0.052 0.000 2.576 352 F HA 0.758 5.283 4.527 -0.003 0.000 0.313 352 F C -0.567 175.152 175.800 -0.134 0.000 1.078 352 F CA -1.280 56.682 58.000 -0.063 0.000 0.921 352 F CB 1.577 40.437 39.000 -0.232 0.000 1.232 352 F HN 0.375 nan 8.300 nan 0.000 0.459 353 S N 0.744 116.548 115.700 0.174 0.000 2.595 353 S HA 1.000 5.468 4.470 -0.003 0.000 0.281 353 S C -0.652 173.903 174.600 -0.075 0.000 1.117 353 S CA -0.207 58.019 58.200 0.042 0.000 0.873 353 S CB 1.615 64.893 63.200 0.131 0.000 1.108 353 S HN 1.488 nan 8.310 nan 0.000 0.477 354 G N -0.255 108.461 108.800 -0.140 0.000 3.198 354 G HA2 0.707 4.665 3.960 -0.003 0.000 0.166 354 G HA3 0.707 4.665 3.960 -0.003 0.000 0.166 354 G C -1.817 173.062 174.900 -0.034 0.000 1.134 354 G CA -0.364 44.572 45.100 -0.272 0.000 0.941 354 G HN 1.119 nan 8.290 nan 0.000 0.639 355 W N -1.279 120.031 121.300 0.016 0.000 3.031 355 W HA 0.828 5.486 4.660 -0.002 0.000 0.337 355 W C -1.606 174.941 176.519 0.047 0.000 1.187 355 W CA -2.180 55.196 57.345 0.051 0.000 1.166 355 W CB 0.424 29.953 29.460 0.115 0.000 1.437 355 W HN 0.425 nan 8.180 nan 0.000 0.551 356 Y N 2.495 122.994 120.300 0.332 0.000 2.379 356 Y HA 0.249 4.797 4.550 -0.004 0.000 0.337 356 Y C 0.903 176.877 175.900 0.123 0.000 1.238 356 Y CA -0.708 57.475 58.100 0.139 0.000 1.405 356 Y CB 0.977 39.435 38.460 -0.003 0.000 1.310 356 Y HN 0.366 nan 8.280 nan 0.000 0.569 357 M N 2.682 122.453 119.600 0.285 0.000 2.088 357 M HA 0.142 4.620 4.480 -0.003 0.000 0.346 357 M C 1.098 177.389 176.300 -0.016 0.000 1.111 357 M CA -0.293 55.089 55.300 0.137 0.000 1.017 357 M CB 1.058 33.719 32.600 0.101 0.000 1.568 357 M HN 0.960 nan 8.290 nan 0.000 0.445 358 S N 2.175 117.827 115.700 -0.081 0.000 2.414 358 S HA -0.260 4.208 4.470 -0.003 0.000 0.241 358 S C 1.497 175.954 174.600 -0.238 0.000 1.079 358 S CA 2.593 60.667 58.200 -0.209 0.000 1.087 358 S CB -1.502 61.626 63.200 -0.119 0.000 0.927 358 S HN 0.899 nan 8.310 nan 0.000 0.456 359 T N -0.216 114.232 114.554 -0.176 0.000 2.977 359 T HA -0.012 4.337 4.350 -0.003 0.000 0.271 359 T C 1.531 176.080 174.700 -0.252 0.000 1.105 359 T CA 1.231 63.184 62.100 -0.245 0.000 1.116 359 T CB -0.557 68.120 68.868 -0.318 0.000 0.878 359 T HN 0.661 nan 8.240 nan 0.000 0.509 360 E N 0.802 120.862 120.200 -0.234 0.000 2.072 360 E HA 0.017 4.365 4.350 -0.003 0.000 0.191 360 E C 2.081 178.420 176.600 -0.434 0.000 0.985 360 E CA 1.150 57.412 56.400 -0.230 0.000 0.801 360 E CB -0.219 29.446 29.700 -0.057 0.000 0.750 360 E HN 0.576 nan 8.360 nan 0.000 0.452 361 I N 0.551 120.721 120.570 -0.667 0.000 2.206 361 I HA -0.096 4.072 4.170 -0.003 0.000 0.239 361 I C 2.590 178.352 176.117 -0.592 0.000 1.078 361 I CA 1.107 61.848 61.300 -0.931 0.000 1.367 361 I CB -0.518 36.819 38.000 -1.105 0.000 1.078 361 I HN 0.119 nan 8.210 nan 0.000 0.413 362 G N -0.127 108.429 108.800 -0.406 0.000 2.443 362 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.219 362 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.219 362 G C 1.592 176.386 174.900 -0.176 0.000 1.131 362 G CA 1.353 46.310 45.100 -0.239 0.000 0.775 362 G HN 0.302 nan 8.290 nan 0.000 0.547 363 T N -0.602 113.829 114.554 -0.205 0.000 3.053 363 T HA 0.119 4.467 4.350 -0.003 0.000 0.236 363 T C 2.242 176.858 174.700 -0.139 0.000 0.996 363 T CA 0.665 62.669 62.100 -0.160 0.000 1.185 363 T CB 0.205 68.960 68.868 -0.189 0.000 0.892 363 T HN 0.231 nan 8.240 nan 0.000 0.432 364 R N 1.553 121.953 120.500 -0.167 0.000 2.065 364 R HA 0.025 4.363 4.340 -0.003 0.000 0.224 364 R C 2.180 178.421 176.300 -0.099 0.000 1.161 364 R CA 1.534 57.561 56.100 -0.121 0.000 0.923 364 R CB -0.349 29.880 30.300 -0.119 0.000 0.822 364 R HN 0.122 nan 8.270 nan 0.000 0.437 365 N N 0.339 118.917 118.700 -0.203 0.000 2.137 365 N HA -0.176 4.562 4.740 -0.003 0.000 0.190 365 N C 1.651 177.119 175.510 -0.070 0.000 1.017 365 N CA 1.563 54.481 53.050 -0.221 0.000 0.859 365 N CB -0.108 37.879 38.487 -0.833 0.000 1.002 365 N HN 0.338 nan 8.380 nan 0.000 0.428 366 L N -1.233 119.914 121.223 -0.127 0.000 2.388 366 L HA 0.121 4.459 4.340 -0.003 0.000 0.209 366 L C 1.832 178.751 176.870 0.081 0.000 1.061 366 L CA 0.240 55.096 54.840 0.026 0.000 0.834 366 L CB 0.145 42.189 42.059 -0.024 0.000 1.029 366 L HN 0.113 nan 8.230 nan 0.000 0.473 367 C N -1.239 118.072 119.300 0.018 0.000 2.527 367 C HA 0.029 4.487 4.460 -0.003 0.000 0.280 367 C C 1.213 176.210 174.990 0.011 0.000 1.353 367 C CA -0.833 58.201 59.018 0.026 0.000 1.749 367 C CB -0.359 27.376 27.740 -0.008 0.000 2.088 367 C HN 0.394 nan 8.230 nan 0.000 0.508 368 D N 1.493 121.892 120.400 -0.002 0.000 2.571 368 D HA -0.045 4.593 4.640 -0.003 0.000 0.231 368 D C -1.538 174.743 176.300 -0.033 0.000 1.133 368 D CA -0.430 53.563 54.000 -0.012 0.000 0.862 368 D CB 0.927 41.737 40.800 0.017 0.000 1.179 368 D HN 0.138 nan 8.370 nan 0.000 0.474 369 P HA -0.130 nan 4.420 nan 0.000 0.217 369 P C 0.455 177.545 177.300 -0.350 0.000 1.148 369 P CA 1.225 64.168 63.100 -0.263 0.000 0.828 369 P CB 0.134 31.588 31.700 -0.410 0.000 0.783 370 H N -1.831 117.254 119.070 0.025 0.000 2.507 370 H HA 0.291 4.845 4.556 -0.003 0.000 0.294 370 H C 1.081 176.423 175.328 0.024 0.000 1.064 370 H CA 0.066 56.126 56.048 0.019 0.000 1.138 370 H CB 0.389 30.163 29.762 0.019 0.000 1.515 370 H HN 0.049 nan 8.280 nan 0.000 0.547 371 R N -0.683 119.876 120.500 0.099 0.000 3.322 371 R HA 0.155 4.493 4.340 -0.003 0.000 0.189 371 R C 0.985 177.323 176.300 0.063 0.000 1.510 371 R CA -0.750 55.424 56.100 0.124 0.000 0.827 371 R CB -0.753 29.666 30.300 0.199 0.000 1.856 371 R HN 0.038 nan 8.270 nan 0.000 0.497 372 Y N 1.614 121.989 120.300 0.125 0.000 2.569 372 Y HA -0.112 4.436 4.550 -0.003 0.000 0.293 372 Y C 0.676 176.620 175.900 0.072 0.000 1.144 372 Y CA 0.969 59.138 58.100 0.115 0.000 1.321 372 Y CB -0.567 38.007 38.460 0.189 0.000 0.982 372 Y HN 0.500 nan 8.280 nan 0.000 0.558 373 N N 0.797 119.590 118.700 0.154 0.000 2.689 373 N HA -0.238 4.500 4.740 -0.003 0.000 0.263 373 N C 0.487 176.063 175.510 0.110 0.000 0.987 373 N CA 0.854 53.958 53.050 0.089 0.000 0.782 373 N CB -1.197 37.305 38.487 0.026 0.000 0.903 373 N HN 0.670 nan 8.380 nan 0.000 0.547 374 I N -3.381 117.274 120.570 0.143 0.000 3.860 374 I HA 0.090 4.258 4.170 -0.003 0.000 0.319 374 I C 1.711 177.912 176.117 0.139 0.000 1.279 374 I CA -0.362 61.019 61.300 0.135 0.000 1.220 374 I CB -0.096 37.995 38.000 0.151 0.000 1.027 374 I HN 0.147 nan 8.210 nan 0.000 0.428 375 L N 1.967 123.281 121.223 0.152 0.000 1.991 375 L HA -0.284 4.054 4.340 -0.003 0.000 0.221 375 L C 2.554 179.591 176.870 0.278 0.000 1.079 375 L CA 2.318 57.280 54.840 0.203 0.000 0.778 375 L CB -0.870 41.295 42.059 0.177 0.000 0.893 375 L HN 0.454 nan 8.230 nan 0.000 0.437 376 E N -1.127 119.229 120.200 0.260 0.000 2.031 376 E HA -0.251 4.097 4.350 -0.003 0.000 0.193 376 E C 1.837 178.449 176.600 0.020 0.000 0.994 376 E CA 1.428 57.910 56.400 0.137 0.000 0.800 376 E CB -0.045 29.676 29.700 0.034 0.000 0.752 376 E HN 0.530 nan 8.360 nan 0.000 0.447 377 D N -0.090 120.326 120.400 0.026 0.000 2.133 377 D HA -0.187 4.451 4.640 -0.003 0.000 0.192 377 D C 1.984 178.280 176.300 -0.007 0.000 1.001 377 D CA 1.358 55.349 54.000 -0.015 0.000 0.844 377 D CB -0.361 40.441 40.800 0.003 0.000 0.944 377 D HN 0.101 nan 8.370 nan 0.000 0.447 378 V N 0.910 120.879 119.914 0.092 0.000 2.490 378 V HA -0.205 3.913 4.120 -0.003 0.000 0.250 378 V C 2.421 178.628 176.094 0.188 0.000 1.061 378 V CA 1.669 64.089 62.300 0.200 0.000 1.064 378 V CB -0.784 31.225 31.823 0.310 0.000 0.670 378 V HN 0.210 nan 8.190 nan 0.000 0.461 379 A N -0.115 122.796 122.820 0.152 0.000 1.898 379 A HA -0.120 4.198 4.320 -0.003 0.000 0.216 379 A C 2.388 179.958 177.584 -0.023 0.000 1.181 379 A CA 1.876 53.993 52.037 0.133 0.000 0.620 379 A CB -0.594 18.539 19.000 0.222 0.000 0.819 379 A HN 0.329 nan 8.150 nan 0.000 0.442 380 V N -0.901 118.942 119.914 -0.119 0.000 2.343 380 V HA -0.310 3.809 4.120 -0.003 0.000 0.247 380 V C 2.638 178.604 176.094 -0.212 0.000 1.051 380 V CA 1.990 64.183 62.300 -0.179 0.000 1.036 380 V CB -1.114 30.593 31.823 -0.193 0.000 0.654 380 V HN 0.700 nan 8.190 nan 0.000 0.451 381 C N -0.303 118.820 119.300 -0.296 0.000 2.413 381 C HA -0.184 4.274 4.460 -0.003 0.000 0.277 381 C C 2.735 177.430 174.990 -0.492 0.000 1.265 381 C CA 1.223 59.862 59.018 -0.633 0.000 1.752 381 C CB -0.959 26.084 27.740 -1.163 0.000 1.998 381 C HN 0.531 nan 8.230 nan 0.000 0.489 382 M N -0.298 119.246 119.600 -0.093 0.000 2.619 382 M HA 0.001 4.479 4.480 -0.003 0.000 0.251 382 M C 0.534 176.856 176.300 0.038 0.000 1.106 382 M CA 1.074 56.459 55.300 0.141 0.000 1.086 382 M CB -0.492 32.256 32.600 0.246 0.000 1.465 382 M HN 0.336 nan 8.290 nan 0.000 0.506 383 D N 1.376 121.744 120.400 -0.054 0.000 2.718 383 D HA -0.145 4.493 4.640 -0.003 0.000 0.242 383 D C -1.018 175.270 176.300 -0.020 0.000 1.123 383 D CA 0.370 54.336 54.000 -0.057 0.000 0.690 383 D CB -0.898 39.876 40.800 -0.044 0.000 1.059 383 D HN 0.299 nan 8.370 nan 0.000 0.429 384 L N -0.051 121.162 121.223 -0.017 0.000 2.387 384 L HA 0.434 4.772 4.340 -0.003 0.000 0.266 384 L C 0.872 177.707 176.870 -0.059 0.000 1.059 384 L CA -0.929 53.925 54.840 0.023 0.000 0.801 384 L CB 0.840 42.976 42.059 0.128 0.000 1.223 384 L HN 0.040 nan 8.230 nan 0.000 0.456 385 D N 0.439 120.831 120.400 -0.013 0.000 2.483 385 D HA 0.027 4.665 4.640 -0.003 0.000 0.220 385 D C 0.967 177.155 176.300 -0.187 0.000 1.173 385 D CA -0.184 53.777 54.000 -0.065 0.000 0.964 385 D CB 0.705 41.514 40.800 0.016 0.000 1.046 385 D HN 0.578 nan 8.370 nan 0.000 0.517 386 T N 0.442 114.675 114.554 -0.536 0.000 3.215 386 T HA 0.063 4.411 4.350 -0.003 0.000 0.254 386 T C 1.543 175.954 174.700 -0.482 0.000 1.149 386 T CA 0.099 61.468 62.100 -1.219 0.000 1.042 386 T CB 0.036 68.051 68.868 -1.421 0.000 0.966 386 T HN 0.240 nan 8.240 nan 0.000 0.534 387 R N 0.507 120.899 120.500 -0.180 0.000 2.119 387 R HA 0.133 4.471 4.340 -0.003 0.000 0.222 387 R C 1.034 177.380 176.300 0.075 0.000 1.088 387 R CA 0.797 56.870 56.100 -0.046 0.000 0.984 387 R CB 0.027 30.303 30.300 -0.039 0.000 0.884 387 R HN 0.342 nan 8.270 nan 0.000 0.447 388 T N -0.823 113.822 114.554 0.152 0.000 2.861 388 T HA 0.118 4.466 4.350 -0.003 0.000 0.287 388 T C 1.181 176.064 174.700 0.306 0.000 1.003 388 T CA -0.563 61.650 62.100 0.188 0.000 0.977 388 T CB 1.798 70.734 68.868 0.112 0.000 0.996 388 T HN 0.264 nan 8.240 nan 0.000 0.448 389 T N 1.427 116.106 114.554 0.208 0.000 2.720 389 T HA -0.159 4.189 4.350 -0.003 0.000 0.268 389 T C 2.215 176.936 174.700 0.035 0.000 1.037 389 T CA 1.951 64.099 62.100 0.080 0.000 1.144 389 T CB -0.952 67.919 68.868 0.004 0.000 0.864 389 T HN 0.751 nan 8.240 nan 0.000 0.444 390 S N 2.351 118.086 115.700 0.059 0.000 2.462 390 S HA -0.167 4.301 4.470 -0.003 0.000 0.243 390 S C 2.168 176.804 174.600 0.060 0.000 1.003 390 S CA 1.345 59.571 58.200 0.042 0.000 0.970 390 S CB -1.127 62.098 63.200 0.042 0.000 0.762 390 S HN 0.851 nan 8.310 nan 0.000 0.510 391 S N 1.620 117.392 115.700 0.120 0.000 2.522 391 S HA 0.229 4.697 4.470 -0.003 0.000 0.227 391 S C 0.919 175.586 174.600 0.112 0.000 0.986 391 S CA 0.309 58.591 58.200 0.136 0.000 0.929 391 S CB -0.957 62.368 63.200 0.207 0.000 0.769 391 S HN 0.694 nan 8.310 nan 0.000 0.529 392 L N 0.957 122.206 121.223 0.042 0.000 3.608 392 L HA -0.150 4.188 4.340 -0.003 0.000 0.422 392 L C 1.421 178.277 176.870 -0.023 0.000 1.260 392 L CA 0.538 55.341 54.840 -0.062 0.000 0.889 392 L CB -2.487 39.556 42.059 -0.027 0.000 1.821 392 L HN 0.717 nan 8.230 nan 0.000 0.884 393 W N -0.386 120.923 121.300 0.014 0.000 2.402 393 W HA -0.074 4.584 4.660 -0.003 0.000 0.286 393 W C 1.685 178.218 176.519 0.023 0.000 1.221 393 W CA 1.043 58.400 57.345 0.020 0.000 1.257 393 W CB -0.603 28.867 29.460 0.016 0.000 1.120 393 W HN 0.294 nan 8.180 nan 0.000 0.551 394 K N 1.124 121.157 120.400 -0.611 0.000 2.057 394 K HA -0.135 4.183 4.320 -0.003 0.000 0.206 394 K C 1.526 178.010 176.600 -0.192 0.000 1.050 394 K CA 2.236 58.218 56.287 -0.508 0.000 0.935 394 K CB -0.257 31.766 32.500 -0.796 0.000 0.715 394 K HN 0.036 nan 8.250 nan 0.000 0.439 395 D N 0.601 120.895 120.400 -0.177 0.000 2.084 395 D HA -0.133 4.505 4.640 -0.003 0.000 0.194 395 D C 1.712 178.003 176.300 -0.016 0.000 0.990 395 D CA 1.264 55.212 54.000 -0.087 0.000 0.826 395 D CB 0.071 40.824 40.800 -0.079 0.000 0.971 395 D HN 0.075 nan 8.370 nan 0.000 0.453 396 K N 0.548 120.963 120.400 0.025 0.000 2.032 396 K HA -0.089 4.229 4.320 -0.003 0.000 0.209 396 K C 2.252 178.906 176.600 0.091 0.000 1.048 396 K CA 1.179 57.506 56.287 0.067 0.000 0.927 396 K CB -0.225 32.334 32.500 0.098 0.000 0.712 396 K HN 0.086 nan 8.250 nan 0.000 0.441 397 A N 1.603 124.501 122.820 0.129 0.000 1.902 397 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 397 A C 2.397 180.052 177.584 0.118 0.000 1.181 397 A CA 1.943 54.079 52.037 0.166 0.000 0.623 397 A CB -0.734 18.412 19.000 0.244 0.000 0.818 397 A HN 0.356 nan 8.150 nan 0.000 0.443 398 A N -0.594 122.261 122.820 0.059 0.000 1.908 398 A HA -0.026 4.292 4.320 -0.003 0.000 0.218 398 A C 2.250 179.841 177.584 0.012 0.000 1.181 398 A CA 1.861 53.909 52.037 0.018 0.000 0.627 398 A CB -0.987 17.991 19.000 -0.037 0.000 0.818 398 A HN 0.399 nan 8.150 nan 0.000 0.445 399 V N 0.303 120.231 119.914 0.022 0.000 2.295 399 V HA -0.224 3.894 4.120 -0.003 0.000 0.246 399 V C 2.586 178.705 176.094 0.042 0.000 1.049 399 V CA 2.198 64.517 62.300 0.032 0.000 1.024 399 V CB -0.740 31.111 31.823 0.046 0.000 0.648 399 V HN 0.512 nan 8.190 nan 0.000 0.447 400 E N -0.091 120.146 120.200 0.062 0.000 2.110 400 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 400 E C 2.076 178.679 176.600 0.005 0.000 0.988 400 E CA 1.302 57.744 56.400 0.071 0.000 0.804 400 E CB -0.339 29.380 29.700 0.032 0.000 0.745 400 E HN 0.604 nan 8.360 nan 0.000 0.458 401 I N 1.242 121.834 120.570 0.035 0.000 2.252 401 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 401 I C 2.175 178.263 176.117 -0.048 0.000 1.102 401 I CA 0.697 62.015 61.300 0.031 0.000 1.385 401 I CB -0.266 37.817 38.000 0.139 0.000 1.064 401 I HN 0.075 nan 8.210 nan 0.000 0.414 402 N N 0.769 119.444 118.700 -0.041 0.000 2.120 402 N HA -0.182 4.556 4.740 -0.003 0.000 0.188 402 N C 1.957 177.433 175.510 -0.057 0.000 1.024 402 N CA 1.250 54.262 53.050 -0.064 0.000 0.852 402 N CB -0.096 38.364 38.487 -0.045 0.000 1.003 402 N HN 0.207 nan 8.380 nan 0.000 0.424 403 L N 1.495 122.689 121.223 -0.049 0.000 2.046 403 L HA -0.068 4.270 4.340 -0.003 0.000 0.208 403 L C 2.302 179.091 176.870 -0.134 0.000 1.077 403 L CA 1.419 56.210 54.840 -0.082 0.000 0.747 403 L CB -0.611 41.383 42.059 -0.108 0.000 0.896 403 L HN 0.050 nan 8.230 nan 0.000 0.432 404 A N -1.048 121.652 122.820 -0.200 0.000 1.908 404 A HA -0.193 4.125 4.320 -0.003 0.000 0.218 404 A C 2.250 179.790 177.584 -0.073 0.000 1.181 404 A CA 2.232 54.112 52.037 -0.262 0.000 0.627 404 A CB -1.183 17.417 19.000 -0.666 0.000 0.818 404 A HN 0.312 nan 8.150 nan 0.000 0.445 405 V N -0.121 119.752 119.914 -0.068 0.000 2.261 405 V HA -0.267 3.851 4.120 -0.003 0.000 0.246 405 V C 2.568 178.663 176.094 0.002 0.000 1.047 405 V CA 2.035 64.319 62.300 -0.028 0.000 1.015 405 V CB -0.808 30.917 31.823 -0.164 0.000 0.642 405 V HN 0.569 nan 8.190 nan 0.000 0.446 406 L N -0.512 120.687 121.223 -0.040 0.000 2.083 406 L HA -0.225 4.113 4.340 -0.003 0.000 0.209 406 L C 2.600 179.498 176.870 0.045 0.000 1.083 406 L CA 2.009 56.842 54.840 -0.011 0.000 0.752 406 L CB -0.688 41.364 42.059 -0.011 0.000 0.899 406 L HN 0.506 nan 8.230 nan 0.000 0.433 407 H N -0.728 118.309 119.070 -0.056 0.000 2.357 407 H HA -0.100 4.454 4.556 -0.004 0.000 0.301 407 H C 2.332 177.655 175.328 -0.008 0.000 1.082 407 H CA 1.802 57.808 56.048 -0.070 0.000 1.342 407 H CB 0.081 29.739 29.762 -0.172 0.000 1.389 407 H HN 0.124 nan 8.280 nan 0.000 0.511 408 S N -0.303 115.337 115.700 -0.100 0.000 2.368 408 S HA -0.098 4.370 4.470 -0.003 0.000 0.224 408 S C 1.860 176.445 174.600 -0.025 0.000 1.029 408 S CA 1.176 59.319 58.200 -0.095 0.000 0.988 408 S CB -0.424 62.823 63.200 0.078 0.000 0.838 408 S HN 0.314 nan 8.310 nan 0.000 0.462 409 F N 2.148 122.035 119.950 -0.105 0.000 2.146 409 F HA -0.077 4.448 4.527 -0.004 0.000 0.298 409 F C 2.634 178.380 175.800 -0.091 0.000 1.096 409 F CA 0.999 58.962 58.000 -0.062 0.000 1.275 409 F CB -0.684 38.306 39.000 -0.017 0.000 1.008 409 F HN 0.227 nan 8.300 nan 0.000 0.480 410 Q N -0.542 119.297 119.800 0.064 0.000 2.046 410 Q HA -0.206 4.132 4.340 -0.003 0.000 0.200 410 Q C 2.212 178.155 176.000 -0.095 0.000 0.975 410 Q CA 1.506 57.297 55.803 -0.020 0.000 0.836 410 Q CB -0.612 28.109 28.738 -0.029 0.000 0.896 410 Q HN 0.357 nan 8.270 nan 0.000 0.428 411 L N 0.433 121.536 121.223 -0.200 0.000 2.191 411 L HA -0.074 4.264 4.340 -0.003 0.000 0.212 411 L C 1.817 178.600 176.870 -0.145 0.000 1.103 411 L CA 1.850 56.559 54.840 -0.217 0.000 0.769 411 L CB -0.358 41.472 42.059 -0.382 0.000 0.908 411 L HN 0.108 nan 8.230 nan 0.000 0.438 412 A N -1.663 121.069 122.820 -0.146 0.000 2.275 412 A HA 0.138 4.456 4.320 -0.003 0.000 0.212 412 A C 0.919 178.434 177.584 -0.116 0.000 1.201 412 A CA 0.026 51.978 52.037 -0.141 0.000 0.843 412 A CB -0.169 18.707 19.000 -0.205 0.000 0.873 412 A HN 0.375 nan 8.150 nan 0.000 0.492 413 K N -1.117 119.230 120.400 -0.088 0.000 3.230 413 K HA -0.118 4.200 4.320 -0.003 0.000 0.285 413 K C -0.520 176.045 176.600 -0.057 0.000 1.196 413 K CA 0.817 57.066 56.287 -0.064 0.000 0.838 413 K CB -2.624 29.839 32.500 -0.061 0.000 1.262 413 K HN 0.311 nan 8.250 nan 0.000 0.492 414 V N 1.591 121.473 119.914 -0.053 0.000 2.435 414 V HA 0.178 4.296 4.120 -0.003 0.000 0.290 414 V C 0.945 177.134 176.094 0.158 0.000 1.030 414 V CA -0.577 61.720 62.300 -0.005 0.000 0.881 414 V CB 1.865 33.579 31.823 -0.181 0.000 0.983 414 V HN 0.220 nan 8.190 nan 0.000 0.445 415 T N 6.116 120.721 114.554 0.084 0.000 2.946 415 T HA 0.391 4.739 4.350 -0.003 0.000 0.312 415 T C -0.193 174.592 174.700 0.142 0.000 1.066 415 T CA 0.830 62.915 62.100 -0.025 0.000 1.138 415 T CB 0.152 68.875 68.868 -0.241 0.000 1.014 415 T HN 0.636 nan 8.240 nan 0.000 0.544 416 I N 1.377 121.930 120.570 -0.028 0.000 2.739 416 I HA 0.451 4.619 4.170 -0.003 0.000 0.295 416 I C -1.825 174.310 176.117 0.029 0.000 1.677 416 I CA -0.805 60.533 61.300 0.063 0.000 0.976 416 I CB 1.398 39.357 38.000 -0.068 0.000 1.430 416 I HN 0.488 nan 8.210 nan 0.000 0.525 417 V N 5.282 125.284 119.914 0.146 0.000 2.656 417 V HA 0.509 4.628 4.120 -0.003 0.000 0.307 417 V C -1.129 175.026 176.094 0.101 0.000 1.051 417 V CA -0.204 62.178 62.300 0.138 0.000 0.893 417 V CB 2.239 34.230 31.823 0.279 0.000 0.999 417 V HN 0.851 nan 8.190 nan 0.000 0.426 418 D N 3.958 124.398 120.400 0.065 0.000 2.329 418 D HA 0.180 4.818 4.640 -0.003 0.000 0.246 418 D C 1.307 177.629 176.300 0.036 0.000 1.111 418 D CA 0.069 54.106 54.000 0.061 0.000 0.941 418 D CB 0.509 41.322 40.800 0.022 0.000 1.169 418 D HN 0.733 nan 8.370 nan 0.000 0.441 419 H N 0.446 119.455 119.070 -0.101 0.000 2.457 419 H HA -0.188 4.366 4.556 -0.003 0.000 0.297 419 H C 0.931 176.153 175.328 -0.178 0.000 1.092 419 H CA 1.489 57.438 56.048 -0.165 0.000 1.309 419 H CB -0.637 28.971 29.762 -0.257 0.000 1.382 419 H HN 0.543 nan 8.280 nan 0.000 0.535 420 H N 0.938 119.814 119.070 -0.324 0.000 2.333 420 H HA 0.156 4.710 4.556 -0.003 0.000 0.302 420 H C 2.503 177.806 175.328 -0.042 0.000 1.075 420 H CA 1.336 57.273 56.048 -0.185 0.000 1.348 420 H CB -0.222 29.398 29.762 -0.236 0.000 1.393 420 H HN 0.522 nan 8.280 nan 0.000 0.509 421 A N 1.372 124.246 122.820 0.089 0.000 1.873 421 A HA -0.028 4.290 4.320 -0.003 0.000 0.215 421 A C 2.706 180.362 177.584 0.121 0.000 1.186 421 A CA 1.642 53.736 52.037 0.096 0.000 0.616 421 A CB -0.902 18.147 19.000 0.082 0.000 0.823 421 A HN 0.407 nan 8.150 nan 0.000 0.442 422 A N -0.068 122.827 122.820 0.126 0.000 1.892 422 A HA -0.191 4.127 4.320 -0.003 0.000 0.218 422 A C 2.476 180.162 177.584 0.170 0.000 1.188 422 A CA 2.983 55.115 52.037 0.157 0.000 0.631 422 A CB -1.573 17.512 19.000 0.141 0.000 0.822 422 A HN 0.827 nan 8.150 nan 0.000 0.447 423 T N -3.086 111.547 114.554 0.132 0.000 2.904 423 T HA -0.047 4.301 4.350 -0.003 0.000 0.267 423 T C 1.657 176.485 174.700 0.213 0.000 1.059 423 T CA 1.318 63.520 62.100 0.170 0.000 1.137 423 T CB -0.607 68.320 68.868 0.098 0.000 0.879 423 T HN 0.056 nan 8.240 nan 0.000 0.467 424 V N 2.563 122.575 119.914 0.163 0.000 2.427 424 V HA -0.135 3.983 4.120 -0.003 0.000 0.248 424 V C 3.173 179.353 176.094 0.143 0.000 1.051 424 V CA 2.025 64.411 62.300 0.143 0.000 1.048 424 V CB -0.670 31.220 31.823 0.111 0.000 0.666 424 V HN 0.800 nan 8.190 nan 0.000 0.456 425 S N -0.607 115.189 115.700 0.161 0.000 2.436 425 S HA -0.162 4.306 4.470 -0.003 0.000 0.228 425 S C 1.962 176.673 174.600 0.186 0.000 1.014 425 S CA 1.176 59.469 58.200 0.154 0.000 0.950 425 S CB -0.625 62.672 63.200 0.162 0.000 0.784 425 S HN 0.563 nan 8.310 nan 0.000 0.504 426 F N 1.931 121.940 119.950 0.098 0.000 2.186 426 F HA 0.067 4.592 4.527 -0.003 0.000 0.299 426 F C 2.270 178.154 175.800 0.140 0.000 1.090 426 F CA 1.283 59.351 58.000 0.114 0.000 1.307 426 F CB -0.196 38.851 39.000 0.077 0.000 1.019 426 F HN 0.119 nan 8.300 nan 0.000 0.489 427 M N 0.354 120.005 119.600 0.085 0.000 2.159 427 M HA -0.199 4.279 4.480 -0.003 0.000 0.263 427 M C 2.175 178.437 176.300 -0.064 0.000 1.063 427 M CA 1.588 56.887 55.300 -0.001 0.000 1.110 427 M CB -1.150 31.508 32.600 0.096 0.000 1.374 427 M HN 0.109 nan 8.290 nan 0.000 0.411 428 K N -0.267 120.129 120.400 -0.006 0.000 2.002 428 K HA -0.222 4.096 4.320 -0.003 0.000 0.209 428 K C 2.004 178.574 176.600 -0.049 0.000 1.048 428 K CA 1.857 58.139 56.287 -0.009 0.000 0.930 428 K CB -0.576 31.945 32.500 0.034 0.000 0.714 428 K HN 0.316 nan 8.250 nan 0.000 0.438 429 H N 0.137 119.111 119.070 -0.160 0.000 2.357 429 H HA -0.123 4.431 4.556 -0.004 0.000 0.296 429 H C 1.668 176.834 175.328 -0.271 0.000 1.108 429 H CA 2.326 58.255 56.048 -0.198 0.000 1.273 429 H CB -0.226 29.387 29.762 -0.249 0.000 1.367 429 H HN 0.204 nan 8.280 nan 0.000 0.498 430 L N -0.469 120.485 121.223 -0.447 0.000 2.046 430 L HA -0.162 4.177 4.340 -0.003 0.000 0.208 430 L C 2.375 179.080 176.870 -0.274 0.000 1.077 430 L CA 1.787 56.378 54.840 -0.416 0.000 0.747 430 L CB -0.494 41.366 42.059 -0.332 0.000 0.896 430 L HN 0.391 nan 8.230 nan 0.000 0.432 431 D N -0.111 120.173 120.400 -0.193 0.000 2.084 431 D HA -0.201 4.437 4.640 -0.003 0.000 0.194 431 D C 1.924 178.134 176.300 -0.150 0.000 0.990 431 D CA 1.375 55.292 54.000 -0.138 0.000 0.826 431 D CB 0.102 40.849 40.800 -0.088 0.000 0.971 431 D HN 0.161 nan 8.370 nan 0.000 0.453 432 N N 0.666 119.272 118.700 -0.156 0.000 2.007 432 N HA -0.169 4.569 4.740 -0.003 0.000 0.197 432 N C 1.667 177.076 175.510 -0.169 0.000 1.050 432 N CA 1.102 54.074 53.050 -0.130 0.000 0.856 432 N CB -0.595 37.839 38.487 -0.089 0.000 1.050 432 N HN 0.294 nan 8.380 nan 0.000 0.423 433 E N 0.701 120.718 120.200 -0.304 0.000 2.284 433 E HA -0.215 4.133 4.350 -0.003 0.000 0.200 433 E C 1.863 178.350 176.600 -0.188 0.000 1.008 433 E CA 0.845 57.074 56.400 -0.286 0.000 0.829 433 E CB -0.127 29.300 29.700 -0.455 0.000 0.744 433 E HN 0.398 nan 8.360 nan 0.000 0.491 434 Q N 0.864 120.556 119.800 -0.181 0.000 2.137 434 Q HA -0.046 4.292 4.340 -0.003 0.000 0.198 434 Q C 1.688 177.605 176.000 -0.139 0.000 0.960 434 Q CA 1.394 57.102 55.803 -0.158 0.000 0.847 434 Q CB 0.143 28.781 28.738 -0.166 0.000 0.915 434 Q HN 0.134 nan 8.270 nan 0.000 0.448 435 K N -0.816 119.513 120.400 -0.117 0.000 2.167 435 K HA 0.082 4.401 4.320 -0.003 0.000 0.203 435 K C 1.890 178.448 176.600 -0.070 0.000 1.052 435 K CA 0.836 57.069 56.287 -0.090 0.000 0.956 435 K CB 0.024 32.480 32.500 -0.072 0.000 0.735 435 K HN 0.202 nan 8.250 nan 0.000 0.451 436 A N 1.374 124.154 122.820 -0.067 0.000 1.878 436 A HA -0.020 4.298 4.320 -0.003 0.000 0.213 436 A C 1.727 179.285 177.584 -0.043 0.000 1.192 436 A CA 0.957 52.971 52.037 -0.038 0.000 0.619 436 A CB 0.060 19.054 19.000 -0.010 0.000 0.837 436 A HN 0.136 nan 8.150 nan 0.000 0.446 437 R N -2.115 118.346 120.500 -0.066 0.000 2.541 437 R HA 0.281 4.619 4.340 -0.003 0.000 0.332 437 R C 0.618 176.882 176.300 -0.060 0.000 0.951 437 R CA 0.418 56.485 56.100 -0.055 0.000 1.136 437 R CB 0.659 30.927 30.300 -0.054 0.000 1.449 437 R HN 0.670 nan 8.270 nan 0.000 0.531 438 G N 1.145 109.892 108.800 -0.088 0.000 2.256 438 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.272 438 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.272 438 G C 0.228 175.082 174.900 -0.077 0.000 1.076 438 G CA 0.172 45.206 45.100 -0.111 0.000 0.882 438 G HN 0.735 nan 8.290 nan 0.000 0.497 439 G N -2.385 106.374 108.800 -0.068 0.000 2.369 439 G HA2 0.525 4.483 3.960 -0.003 0.000 0.307 439 G HA3 0.525 4.483 3.960 -0.003 0.000 0.307 439 G C -0.535 174.366 174.900 0.001 0.000 1.327 439 G CA 0.475 45.573 45.100 -0.002 0.000 0.963 439 G HN 2.203 nan 8.290 nan 0.000 0.590 440 C N 2.017 121.352 119.300 0.058 0.000 2.817 440 C HA 0.712 5.170 4.460 -0.003 0.000 0.385 440 C C -2.546 172.432 174.990 -0.020 0.000 1.050 440 C CA -0.998 58.020 59.018 0.000 0.000 1.245 440 C CB 1.227 28.912 27.740 -0.092 0.000 1.706 440 C HN 0.798 nan 8.230 nan 0.000 0.488 441 P HA 0.415 nan 4.420 nan 0.000 0.267 441 P C -0.636 176.546 177.300 -0.197 0.000 1.205 441 P CA 0.567 63.296 63.100 -0.618 0.000 0.765 441 P CB 1.158 32.257 31.700 -1.002 0.000 0.828 442 A N 2.513 125.274 122.820 -0.098 0.000 2.488 442 A HA 0.394 4.712 4.320 -0.003 0.000 0.298 442 A C -1.061 176.557 177.584 0.056 0.000 1.044 442 A CA -0.563 51.507 52.037 0.054 0.000 0.693 442 A CB 1.277 20.429 19.000 0.253 0.000 1.272 442 A HN 0.445 nan 8.150 nan 0.000 0.402 443 D N 2.014 122.438 120.400 0.040 0.000 2.467 443 D HA 0.140 4.778 4.640 -0.003 0.000 0.220 443 D C 0.880 177.308 176.300 0.213 0.000 1.103 443 D CA -0.449 53.611 54.000 0.101 0.000 0.886 443 D CB 0.307 41.096 40.800 -0.018 0.000 1.025 443 D HN 0.606 nan 8.370 nan 0.000 0.514 444 W N 4.225 125.562 121.300 0.061 0.000 2.304 444 W HA -0.342 4.316 4.660 -0.003 0.000 0.315 444 W C 1.952 178.504 176.519 0.056 0.000 1.233 444 W CA 2.460 59.827 57.345 0.037 0.000 1.261 444 W CB -0.007 29.451 29.460 -0.004 0.000 1.150 444 W HN 0.548 nan 8.180 nan 0.000 0.494 445 A N -1.456 121.680 122.820 0.527 0.000 2.131 445 A HA -0.184 4.134 4.320 -0.003 0.000 0.220 445 A C 1.309 178.956 177.584 0.105 0.000 1.158 445 A CA 1.626 53.881 52.037 0.363 0.000 0.665 445 A CB -1.106 18.132 19.000 0.397 0.000 0.795 445 A HN 0.562 nan 8.150 nan 0.000 0.460 446 W N -1.398 119.863 121.300 -0.066 0.000 2.842 446 W HA 0.250 4.908 4.660 -0.004 0.000 0.267 446 W C 1.715 178.104 176.519 -0.218 0.000 1.219 446 W CA -0.356 56.924 57.345 -0.108 0.000 1.458 446 W CB -0.064 29.362 29.460 -0.056 0.000 1.006 446 W HN 0.093 nan 8.180 nan 0.000 0.603 447 I N 0.177 120.689 120.570 -0.096 0.000 2.202 447 I HA -0.091 4.077 4.170 -0.003 0.000 0.242 447 I C 0.834 176.733 176.117 -0.363 0.000 1.091 447 I CA 0.789 61.890 61.300 -0.332 0.000 1.368 447 I CB -1.652 36.087 38.000 -0.436 0.000 1.058 447 I HN -0.410 nan 8.210 nan 0.000 0.410 448 V N 4.618 124.221 119.914 -0.517 0.000 2.529 448 V HA 0.065 4.183 4.120 -0.003 0.000 0.292 448 V C -1.697 174.208 176.094 -0.316 0.000 1.028 448 V CA -0.990 61.004 62.300 -0.511 0.000 1.074 448 V CB 0.025 31.298 31.823 -0.917 0.000 0.958 448 V HN 0.197 nan 8.190 nan 0.000 0.481 449 P HA 0.170 nan 4.420 nan 0.000 0.272 449 P C -2.013 175.158 177.300 -0.215 0.000 1.240 449 P CA -1.479 61.498 63.100 -0.204 0.000 0.791 449 P CB 0.150 31.741 31.700 -0.181 0.000 0.978 450 P HA -0.004 nan 4.420 nan 0.000 0.231 450 P C 0.426 177.614 177.300 -0.187 0.000 1.158 450 P CA 1.158 64.135 63.100 -0.205 0.000 0.763 450 P CB -0.055 31.518 31.700 -0.211 0.000 0.805 451 I N -7.511 112.920 120.570 -0.232 0.000 2.913 451 I HA 0.442 4.610 4.170 -0.003 0.000 0.302 451 I C -0.187 175.825 176.117 -0.176 0.000 1.246 451 I CA -1.244 59.937 61.300 -0.198 0.000 1.010 451 I CB 1.904 39.768 38.000 -0.226 0.000 1.259 451 I HN -0.425 nan 8.210 nan 0.000 0.434 452 S N 2.068 117.717 115.700 -0.085 0.000 3.587 452 S HA -0.187 4.281 4.470 -0.003 0.000 0.337 452 S C 1.362 175.947 174.600 -0.025 0.000 1.119 452 S CA 0.868 59.058 58.200 -0.017 0.000 0.976 452 S CB -1.611 61.646 63.200 0.094 0.000 0.922 452 S HN 1.314 nan 8.310 nan 0.000 0.503 453 G N 2.256 111.027 108.800 -0.048 0.000 2.631 453 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.219 453 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.219 453 G C 1.408 176.257 174.900 -0.086 0.000 1.214 453 G CA 1.554 46.659 45.100 0.008 0.000 0.785 453 G HN 1.330 nan 8.290 nan 0.000 0.596 454 S N 0.261 115.654 115.700 -0.513 0.000 2.603 454 S HA 0.210 4.678 4.470 -0.003 0.000 0.229 454 S C 1.880 176.387 174.600 -0.155 0.000 0.972 454 S CA 0.431 58.122 58.200 -0.848 0.000 0.935 454 S CB -0.158 62.299 63.200 -1.239 0.000 0.769 454 S HN 0.332 nan 8.310 nan 0.000 0.536 455 L N 1.961 123.173 121.223 -0.018 0.000 2.592 455 L HA 0.203 4.541 4.340 -0.003 0.000 0.227 455 L C 0.990 177.978 176.870 0.196 0.000 1.127 455 L CA 0.110 55.021 54.840 0.118 0.000 0.884 455 L CB -0.770 41.386 42.059 0.163 0.000 1.065 455 L HN 0.422 nan 8.230 nan 0.000 0.457 456 T N -4.015 110.631 114.554 0.153 0.000 2.895 456 T HA 0.333 4.681 4.350 -0.003 0.000 0.283 456 T C -1.671 173.172 174.700 0.238 0.000 1.014 456 T CA -1.973 60.227 62.100 0.167 0.000 1.037 456 T CB 2.053 70.969 68.868 0.079 0.000 1.006 456 T HN -0.194 nan 8.240 nan 0.000 0.468 457 P HA -0.084 nan 4.420 nan 0.000 0.218 457 P C 1.828 179.314 177.300 0.311 0.000 1.149 457 P CA 1.031 64.315 63.100 0.306 0.000 0.817 457 P CB -0.328 31.506 31.700 0.223 0.000 0.785 458 V N -3.807 116.238 119.914 0.218 0.000 2.720 458 V HA -0.195 3.923 4.120 -0.003 0.000 0.256 458 V C 2.351 178.521 176.094 0.127 0.000 1.082 458 V CA 1.159 63.565 62.300 0.177 0.000 1.101 458 V CB -2.247 29.626 31.823 0.083 0.000 0.693 458 V HN -0.134 nan 8.190 nan 0.000 0.479 459 F N 2.224 122.126 119.950 -0.080 0.000 2.120 459 F HA -0.197 4.328 4.527 -0.003 0.000 0.300 459 F C 2.415 178.286 175.800 0.119 0.000 1.095 459 F CA 2.305 60.246 58.000 -0.098 0.000 1.249 459 F CB -0.334 38.465 39.000 -0.335 0.000 0.995 459 F HN 0.319 nan 8.300 nan 0.000 0.480 460 H N -0.865 118.559 119.070 0.590 0.000 2.536 460 H HA 0.136 4.690 4.556 -0.003 0.000 0.276 460 H C 0.128 175.737 175.328 0.470 0.000 1.019 460 H CA 0.160 56.527 56.048 0.532 0.000 1.159 460 H CB -0.316 29.733 29.762 0.478 0.000 1.373 460 H HN 0.261 nan 8.280 nan 0.000 0.584 461 Q N 1.826 121.909 119.800 0.472 0.000 2.333 461 Q HA 0.192 4.530 4.340 -0.003 0.000 0.265 461 Q C -0.649 175.593 176.000 0.404 0.000 0.989 461 Q CA -0.513 55.520 55.803 0.385 0.000 0.842 461 Q CB 1.076 29.997 28.738 0.306 0.000 1.262 461 Q HN 0.238 nan 8.270 nan 0.000 0.451 462 E N 3.346 123.743 120.200 0.328 0.000 2.366 462 E HA 0.335 4.683 4.350 -0.003 0.000 0.266 462 E C -0.533 176.216 176.600 0.249 0.000 1.051 462 E CA 0.124 56.683 56.400 0.264 0.000 0.884 462 E CB 0.932 30.773 29.700 0.235 0.000 1.006 462 E HN 0.588 nan 8.360 nan 0.000 0.417 463 M N 1.407 121.150 119.600 0.240 0.000 2.572 463 M HA 0.380 4.858 4.480 -0.003 0.000 0.299 463 M C -1.162 175.246 176.300 0.180 0.000 1.205 463 M CA -1.015 54.422 55.300 0.229 0.000 0.876 463 M CB 2.381 35.157 32.600 0.292 0.000 1.728 463 M HN 0.158 nan 8.290 nan 0.000 0.458 464 V N 1.443 121.464 119.914 0.180 0.000 2.435 464 V HA 0.460 4.578 4.120 -0.003 0.000 0.290 464 V C -0.645 175.520 176.094 0.118 0.000 1.030 464 V CA -0.697 61.732 62.300 0.215 0.000 0.881 464 V CB 1.608 33.639 31.823 0.348 0.000 0.983 464 V HN 0.887 nan 8.190 nan 0.000 0.445 465 N N 3.009 121.780 118.700 0.118 0.000 2.314 465 N HA 0.730 5.468 4.740 -0.003 0.000 0.294 465 N C -1.772 173.781 175.510 0.071 0.000 1.029 465 N CA -0.433 52.583 53.050 -0.056 0.000 0.845 465 N CB 2.122 40.608 38.487 -0.002 0.000 1.321 465 N HN 0.751 nan 8.380 nan 0.000 0.481 466 Y N 0.559 120.874 120.300 0.025 0.000 2.702 466 Y HA 0.473 5.021 4.550 -0.003 0.000 0.336 466 Y C -1.503 174.397 175.900 -0.000 0.000 1.203 466 Y CA -1.155 56.954 58.100 0.014 0.000 1.072 466 Y CB 0.663 39.136 38.460 0.022 0.000 1.327 466 Y HN 0.179 nan 8.280 nan 0.000 0.456 467 I N 3.261 123.933 120.570 0.170 0.000 2.353 467 I HA 0.483 4.652 4.170 -0.003 0.000 0.293 467 I C -0.634 175.557 176.117 0.124 0.000 0.992 467 I CA -0.617 60.728 61.300 0.075 0.000 1.268 467 I CB 1.279 39.301 38.000 0.037 0.000 1.387 467 I HN 0.449 nan 8.210 nan 0.000 0.478 468 L N 4.508 125.768 121.223 0.062 0.000 2.341 468 L HA 0.532 4.870 4.340 -0.003 0.000 0.267 468 L C -0.259 176.612 176.870 0.003 0.000 1.009 468 L CA -0.560 54.318 54.840 0.062 0.000 0.819 468 L CB 2.238 44.339 42.059 0.069 0.000 1.323 468 L HN 0.481 nan 8.230 nan 0.000 0.425 469 S N 1.032 116.743 115.700 0.018 0.000 2.503 469 S HA 0.589 5.057 4.470 -0.003 0.000 0.301 469 S C -2.451 172.163 174.600 0.023 0.000 1.087 469 S CA -1.194 57.003 58.200 -0.005 0.000 1.042 469 S CB 2.039 65.253 63.200 0.023 0.000 1.043 469 S HN 0.269 nan 8.310 nan 0.000 0.489 470 P HA 0.427 nan 4.420 nan 0.000 0.271 470 P C -1.397 175.783 177.300 -0.199 0.000 1.233 470 P CA -0.154 62.850 63.100 -0.159 0.000 0.789 470 P CB 0.521 32.074 31.700 -0.246 0.000 0.951 471 A N 0.860 123.523 122.820 -0.260 0.000 2.612 471 A HA 0.677 4.995 4.320 -0.003 0.000 0.293 471 A C -1.608 175.777 177.584 -0.331 0.000 1.075 471 A CA -0.487 51.403 52.037 -0.246 0.000 0.680 471 A CB 0.732 19.658 19.000 -0.124 0.000 1.279 471 A HN 0.345 nan 8.150 nan 0.000 0.411 472 F N 1.018 120.889 119.950 -0.131 0.000 2.421 472 F HA 0.716 5.241 4.527 -0.003 0.000 0.337 472 F C 0.996 176.685 175.800 -0.185 0.000 1.105 472 F CA 0.112 58.036 58.000 -0.128 0.000 1.049 472 F CB 1.819 40.721 39.000 -0.163 0.000 1.139 472 F HN 0.788 nan 8.300 nan 0.000 0.479 473 R N 1.554 122.073 120.500 0.030 0.000 2.764 473 R HA 0.515 4.853 4.340 -0.003 0.000 0.270 473 R C -1.946 174.285 176.300 -0.114 0.000 1.014 473 R CA -1.050 54.959 56.100 -0.152 0.000 0.904 473 R CB 1.155 31.406 30.300 -0.083 0.000 1.236 473 R HN 0.508 nan 8.270 nan 0.000 0.466 474 Y N 0.720 121.045 120.300 0.041 0.000 2.314 474 Y HA 0.184 4.732 4.550 -0.003 0.000 0.334 474 Y C 0.468 176.368 175.900 0.001 0.000 1.266 474 Y CA -0.047 58.066 58.100 0.021 0.000 1.391 474 Y CB 1.037 39.496 38.460 -0.002 0.000 1.306 474 Y HN 0.611 nan 8.280 nan 0.000 0.558 475 Q N 1.607 121.504 119.800 0.162 0.000 2.456 475 Q HA 0.555 4.893 4.340 -0.003 0.000 0.284 475 Q C -3.081 172.897 176.000 -0.037 0.000 1.061 475 Q CA -2.338 53.491 55.803 0.044 0.000 0.799 475 Q CB 2.077 30.833 28.738 0.030 0.000 1.445 475 Q HN 0.348 nan 8.270 nan 0.000 0.411 476 P HA 0.093 nan 4.420 nan 0.000 0.272 476 P C -0.799 176.295 177.300 -0.343 0.000 1.223 476 P CA -0.078 62.896 63.100 -0.209 0.000 0.784 476 P CB 0.566 32.152 31.700 -0.190 0.000 0.923 477 D N 3.102 123.163 120.400 -0.566 0.000 2.424 477 D HA 0.010 4.648 4.640 -0.003 0.000 0.244 477 D C -0.957 174.772 176.300 -0.951 0.000 1.134 477 D CA -0.757 52.646 54.000 -0.994 0.000 0.881 477 D CB 0.656 40.361 40.800 -1.825 0.000 1.191 477 D HN 0.333 nan 8.370 nan 0.000 0.445 478 P HA -0.077 nan 4.420 nan 0.000 0.231 478 P C -0.011 176.937 177.300 -0.587 0.000 1.158 478 P CA 0.760 63.480 63.100 -0.634 0.000 0.763 478 P CB 0.073 31.369 31.700 -0.674 0.000 0.805 479 W N 0.000 120.883 121.300 -0.696 0.000 2.388 479 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 479 W CA 0.000 57.076 57.345 -0.448 0.000 1.226 479 W CB 0.000 29.153 29.460 -0.512 0.000 1.126 479 W HN 0.000 nan 8.180 nan 0.000 0.535