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 3i79_1_A DATA FIRST_RESID 45 DATA SEQUENCE AIFSDRYKGQ RVLGKGSFGE VILCKDKITG QECAVKVISK RQVKQKTDKE DATA SEQUENCE SLLREVQLLK QLDHPNIMKL YEFFEDKGYF YLVGEVYTGG ELFDEIISRK DATA SEQUENCE RFSEVDAARI IRQVLSGITY MHKNKIVHRD LKPENLLLES KSKDANIRII DATA SEQUENCE DFGLSTHFEA SKKMKDKIGT AYYIAPEVLH GTYDEKCDVW STGVILYILL DATA SEQUENCE SGCPPFNGAN EYDILKKVEK GKYTFELPQW KKVSESAKDL IRKMLTYVPS DATA SEQUENCE MRISARDALD HEWIQTYTKE QISVDVPSLD NAILNIRQFQ GTQKLAQAAL DATA SEQUENCE LYMGSKLTSQ DETKELTAIF HKMDKNGDGQ LDRAELIEGY KELMRMKGQD DATA SEQUENCE ASMLDASAVE HEVDQVLDAV DFXXXXXXXX SEFVTVAMDR KTLLSRERLE DATA SEQUENCE RAFRMFDSDN SGKISSTELA TIFGVSDVDS ETWKSVLSEV DKNNDGEVDF DATA SEQUENCE DEFQQMLLKL CGN 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 45 A HA 0.000 nan 4.320 nan 0.000 0.244 45 A C 0.000 177.772 177.584 0.313 0.000 1.274 45 A CA 0.000 52.175 52.037 0.230 0.000 0.836 45 A CB 0.000 19.186 19.000 0.310 0.000 0.831 46 I N 2.836 123.510 120.570 0.173 0.000 2.377 46 I HA 0.314 4.483 4.170 -0.001 0.000 0.293 46 I C 1.202 177.200 176.117 -0.198 0.000 0.987 46 I CA -0.394 60.937 61.300 0.052 0.000 1.185 46 I CB 1.170 39.170 38.000 -0.001 0.000 1.341 46 I HN 0.924 nan 8.210 nan 0.000 0.455 47 F N 5.078 124.655 119.950 -0.622 0.000 2.095 47 F HA -0.276 4.251 4.527 -0.001 0.000 0.298 47 F C 2.487 177.967 175.800 -0.534 0.000 1.104 47 F CA 2.351 59.710 58.000 -1.069 0.000 1.232 47 F CB 0.098 38.251 39.000 -1.411 0.000 0.987 47 F HN 0.590 nan 8.300 nan 0.000 0.475 48 S N -0.842 114.610 115.700 -0.413 0.000 2.481 48 S HA -0.138 4.332 4.470 -0.001 0.000 0.231 48 S C 1.558 175.979 174.600 -0.299 0.000 0.996 48 S CA 1.067 59.064 58.200 -0.339 0.000 0.942 48 S CB -0.634 62.498 63.200 -0.114 0.000 0.768 48 S HN 0.428 nan 8.310 nan 0.000 0.520 49 D N 1.681 121.922 120.400 -0.265 0.000 2.178 49 D HA -0.010 4.630 4.640 -0.001 0.000 0.202 49 D C 2.024 178.148 176.300 -0.293 0.000 0.974 49 D CA 0.895 54.768 54.000 -0.212 0.000 0.841 49 D CB -0.166 40.553 40.800 -0.135 0.000 0.953 49 D HN 0.534 nan 8.370 nan 0.000 0.478 50 R N -1.318 118.911 120.500 -0.452 0.000 2.146 50 R HA 0.047 4.387 4.340 -0.001 0.000 0.206 50 R C -0.085 175.686 176.300 -0.881 0.000 1.049 50 R CA 0.288 56.012 56.100 -0.627 0.000 1.029 50 R CB 0.388 30.278 30.300 -0.683 0.000 0.949 50 R HN 0.052 nan 8.270 nan 0.000 0.471 51 Y N 0.982 120.881 120.300 -0.669 0.000 2.468 51 Y HA 0.319 4.868 4.550 -0.001 0.000 0.342 51 Y C -0.717 174.900 175.900 -0.473 0.000 1.021 51 Y CA -1.111 56.620 58.100 -0.616 0.000 1.079 51 Y CB 1.639 39.536 38.460 -0.938 0.000 1.226 51 Y HN -0.108 nan 8.280 nan 0.000 0.460 52 K N 0.651 120.988 120.400 -0.105 0.000 2.221 52 K HA 0.768 5.088 4.320 -0.001 0.000 0.258 52 K C -0.065 176.538 176.600 0.006 0.000 0.944 52 K CA -1.052 55.197 56.287 -0.064 0.000 0.823 52 K CB 1.765 34.228 32.500 -0.062 0.000 1.113 52 K HN 0.758 nan 8.250 nan 0.000 0.431 53 G N 1.892 110.710 108.800 0.031 0.000 2.406 53 G HA2 0.056 4.016 3.960 -0.001 0.000 0.251 53 G HA3 0.056 4.016 3.960 -0.001 0.000 0.251 53 G C -0.190 174.720 174.900 0.017 0.000 1.271 53 G CA -0.343 44.789 45.100 0.055 0.000 0.859 53 G HN 0.812 nan 8.290 nan 0.000 0.540 54 Q N 0.955 120.768 119.800 0.022 0.000 2.514 54 Q HA 0.166 4.506 4.340 -0.001 0.000 0.208 54 Q C 0.590 176.593 176.000 0.005 0.000 0.938 54 Q CA 0.493 56.298 55.803 0.003 0.000 0.892 54 Q CB 0.670 29.413 28.738 0.009 0.000 1.050 54 Q HN 0.564 nan 8.270 nan 0.000 0.595 55 R N 0.152 120.663 120.500 0.018 0.000 2.740 55 R HA 0.457 4.797 4.340 -0.001 0.000 0.273 55 R C -1.275 175.039 176.300 0.025 0.000 0.998 55 R CA -0.593 55.518 56.100 0.018 0.000 0.900 55 R CB 2.256 32.566 30.300 0.017 0.000 1.223 55 R HN -0.106 nan 8.270 nan 0.000 0.466 56 V N 4.082 124.010 119.914 0.023 0.000 2.427 56 V HA 0.077 4.197 4.120 -0.001 0.000 0.268 56 V C 1.472 177.581 176.094 0.026 0.000 1.046 56 V CA 0.051 62.366 62.300 0.025 0.000 0.970 56 V CB 0.777 32.615 31.823 0.024 0.000 1.001 56 V HN 0.684 nan 8.190 nan 0.000 0.476 57 L N 4.221 125.461 121.223 0.028 0.000 2.131 57 L HA 0.382 4.722 4.340 -0.001 0.000 0.206 57 L C 1.201 178.089 176.870 0.030 0.000 1.087 57 L CA 1.191 56.050 54.840 0.031 0.000 0.767 57 L CB -0.287 41.792 42.059 0.033 0.000 0.917 57 L HN 0.898 nan 8.230 nan 0.000 0.441 58 G N -0.759 108.057 108.800 0.028 0.000 2.369 58 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.295 58 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.295 58 G C -1.466 173.446 174.900 0.021 0.000 1.298 58 G CA -0.951 44.164 45.100 0.026 0.000 0.940 58 G HN -0.228 nan 8.290 nan 0.000 0.536 59 K N 0.338 120.749 120.400 0.018 0.000 2.368 59 K HA 0.551 4.871 4.320 -0.001 0.000 0.282 59 K C 0.693 177.296 176.600 0.005 0.000 1.035 59 K CA 0.529 56.822 56.287 0.010 0.000 0.973 59 K CB 1.180 33.684 32.500 0.006 0.000 0.957 59 K HN 0.981 nan 8.250 nan 0.000 0.474 60 G N 0.517 109.317 108.800 0.001 0.000 3.108 60 G HA2 0.276 4.236 3.960 -0.001 0.000 0.268 60 G HA3 0.276 4.236 3.960 -0.001 0.000 0.268 60 G C -0.875 173.999 174.900 -0.043 0.000 1.361 60 G CA -0.562 44.536 45.100 -0.002 0.000 1.047 60 G HN 0.413 nan 8.290 nan 0.000 0.540 61 S N -0.232 115.429 115.700 -0.065 0.000 2.510 61 S HA 0.355 4.825 4.470 -0.001 0.000 0.279 61 S C -0.016 174.492 174.600 -0.153 0.000 1.284 61 S CA 0.129 58.178 58.200 -0.252 0.000 1.059 61 S CB -0.175 62.850 63.200 -0.292 0.000 0.901 61 S HN 0.669 nan 8.310 nan 0.000 0.491 62 F N 0.135 120.059 119.950 -0.043 0.000 2.619 62 F HA -0.197 4.330 4.527 -0.001 0.000 0.425 62 F C 0.892 176.631 175.800 -0.102 0.000 0.575 62 F CA 0.921 58.863 58.000 -0.098 0.000 1.289 62 F CB -1.731 37.145 39.000 -0.206 0.000 1.859 62 F HN 0.907 nan 8.300 nan 0.000 0.280 63 G N -0.628 108.204 108.800 0.054 0.000 2.315 63 G HA2 0.449 4.409 3.960 -0.001 0.000 0.294 63 G HA3 0.449 4.409 3.960 -0.001 0.000 0.294 63 G C -1.461 173.447 174.900 0.013 0.000 1.300 63 G CA -0.847 44.269 45.100 0.027 0.000 0.843 63 G HN 0.083 nan 8.290 nan 0.000 0.527 64 E N -0.928 119.276 120.200 0.006 0.000 2.343 64 E HA 0.486 4.835 4.350 -0.001 0.000 0.269 64 E C -0.475 176.126 176.600 0.001 0.000 1.047 64 E CA -0.493 55.910 56.400 0.005 0.000 0.874 64 E CB 2.221 31.923 29.700 0.004 0.000 1.033 64 E HN 0.235 nan 8.360 nan 0.000 0.409 65 V N 4.551 124.472 119.914 0.012 0.000 2.394 65 V HA 0.259 4.379 4.120 -0.001 0.000 0.282 65 V C -0.205 175.901 176.094 0.020 0.000 1.031 65 V CA -0.627 61.683 62.300 0.017 0.000 0.881 65 V CB 0.985 32.826 31.823 0.030 0.000 0.982 65 V HN 0.470 nan 8.190 nan 0.000 0.451 66 I N 5.294 125.877 120.570 0.022 0.000 2.433 66 I HA 0.377 4.547 4.170 -0.001 0.000 0.292 66 I C -0.250 175.894 176.117 0.046 0.000 1.001 66 I CA -1.024 60.298 61.300 0.036 0.000 1.119 66 I CB 1.683 39.712 38.000 0.049 0.000 1.289 66 I HN 0.466 nan 8.210 nan 0.000 0.438 67 L N 6.367 127.615 121.223 0.042 0.000 2.369 67 L HA 0.315 4.654 4.340 -0.001 0.000 0.279 67 L C -0.429 176.476 176.870 0.058 0.000 1.108 67 L CA 0.713 55.578 54.840 0.043 0.000 0.852 67 L CB 0.244 42.323 42.059 0.033 0.000 1.169 67 L HN 0.673 nan 8.230 nan 0.000 0.452 68 C N 4.192 123.535 119.300 0.073 0.000 2.779 68 C HA 0.658 5.118 4.460 -0.001 0.000 0.314 68 C C -0.296 174.764 174.990 0.117 0.000 1.231 68 C CA -1.056 58.021 59.018 0.098 0.000 1.652 68 C CB 1.969 29.787 27.740 0.130 0.000 2.198 68 C HN 0.850 nan 8.230 nan 0.000 0.483 69 K N 1.187 121.664 120.400 0.129 0.000 2.397 69 K HA 0.286 4.606 4.320 -0.001 0.000 0.253 69 K C -0.922 175.748 176.600 0.117 0.000 0.932 69 K CA -0.280 56.074 56.287 0.112 0.000 0.795 69 K CB 1.075 33.596 32.500 0.035 0.000 1.159 69 K HN 0.817 nan 8.250 nan 0.000 0.424 70 D N 3.351 123.803 120.400 0.087 0.000 2.417 70 D HA -0.001 4.639 4.640 -0.001 0.000 0.250 70 D C 0.225 176.419 176.300 -0.176 0.000 1.166 70 D CA 0.553 54.443 54.000 -0.183 0.000 0.881 70 D CB 1.087 41.795 40.800 -0.153 0.000 1.164 70 D HN 0.551 nan 8.370 nan 0.000 0.467 71 K N 3.020 123.266 120.400 -0.256 0.000 2.283 71 K HA -0.028 4.291 4.320 -0.001 0.000 0.202 71 K C 1.618 178.138 176.600 -0.135 0.000 1.048 71 K CA 0.759 56.941 56.287 -0.174 0.000 0.948 71 K CB 0.459 32.842 32.500 -0.194 0.000 0.742 71 K HN 0.536 nan 8.250 nan 0.000 0.458 72 I N -0.299 120.182 120.570 -0.149 0.000 2.685 72 I HA -0.142 4.028 4.170 -0.001 0.000 0.251 72 I C 2.227 178.295 176.117 -0.082 0.000 1.102 72 I CA 1.026 62.263 61.300 -0.106 0.000 1.442 72 I CB -0.008 37.927 38.000 -0.109 0.000 1.194 72 I HN 0.162 nan 8.210 nan 0.000 0.448 73 T N -2.011 112.491 114.554 -0.088 0.000 3.081 73 T HA 0.191 4.541 4.350 -0.001 0.000 0.255 73 T C 1.614 176.287 174.700 -0.044 0.000 1.113 73 T CA 0.597 62.660 62.100 -0.061 0.000 1.082 73 T CB 0.380 69.210 68.868 -0.062 0.000 0.939 73 T HN 0.514 nan 8.240 nan 0.000 0.506 74 G N 1.231 110.003 108.800 -0.046 0.000 2.168 74 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.263 74 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.263 74 G C -0.088 174.811 174.900 -0.002 0.000 0.977 74 G CA 0.369 45.454 45.100 -0.025 0.000 0.659 74 G HN 0.906 nan 8.290 nan 0.000 0.533 75 Q N 0.820 120.621 119.800 0.002 0.000 2.289 75 Q HA 0.379 4.719 4.340 -0.001 0.000 0.273 75 Q C 0.327 176.373 176.000 0.078 0.000 1.029 75 Q CA -0.006 55.813 55.803 0.028 0.000 0.896 75 Q CB 0.299 29.041 28.738 0.006 0.000 1.182 75 Q HN 0.571 nan 8.270 nan 0.000 0.385 76 E N 2.616 122.858 120.200 0.071 0.000 2.331 76 E HA 0.261 4.610 4.350 -0.001 0.000 0.272 76 E C -0.943 175.726 176.600 0.116 0.000 1.036 76 E CA -0.333 56.117 56.400 0.083 0.000 0.864 76 E CB 1.040 30.771 29.700 0.051 0.000 1.035 76 E HN 0.621 nan 8.360 nan 0.000 0.408 77 C N 1.287 120.654 119.300 0.112 0.000 3.241 77 C HA 0.696 5.155 4.460 -0.001 0.000 0.312 77 C C -0.475 174.540 174.990 0.042 0.000 1.350 77 C CA -0.805 58.279 59.018 0.112 0.000 1.415 77 C CB 1.504 29.332 27.740 0.146 0.000 1.770 77 C HN 0.799 nan 8.230 nan 0.000 0.466 78 A N 1.197 124.020 122.820 0.007 0.000 2.271 78 A HA 0.754 5.073 4.320 -0.001 0.000 0.317 78 A C -0.920 176.671 177.584 0.012 0.000 1.245 78 A CA -0.226 51.811 52.037 -0.000 0.000 0.857 78 A CB 0.465 19.446 19.000 -0.031 0.000 1.175 78 A HN 0.788 nan 8.150 nan 0.000 0.512 79 V N 3.264 123.192 119.914 0.023 0.000 2.409 79 V HA 0.329 4.448 4.120 -0.001 0.000 0.291 79 V C 0.223 176.316 176.094 -0.002 0.000 1.020 79 V CA -0.693 61.616 62.300 0.015 0.000 0.848 79 V CB 1.489 33.324 31.823 0.021 0.000 0.990 79 V HN 0.897 nan 8.190 nan 0.000 0.430 80 K N 3.567 123.969 120.400 0.004 0.000 2.276 80 K HA 0.561 4.880 4.320 -0.001 0.000 0.285 80 K C -1.026 175.529 176.600 -0.074 0.000 1.062 80 K CA -0.352 55.930 56.287 -0.009 0.000 0.918 80 K CB 1.316 33.833 32.500 0.028 0.000 1.055 80 K HN 0.523 nan 8.250 nan 0.000 0.477 81 V N 7.070 126.917 119.914 -0.112 0.000 2.311 81 V HA 0.305 4.425 4.120 -0.001 0.000 0.275 81 V C -0.113 175.910 176.094 -0.119 0.000 1.022 81 V CA -0.683 61.474 62.300 -0.239 0.000 0.830 81 V CB 0.897 32.555 31.823 -0.274 0.000 1.012 81 V HN 0.670 nan 8.190 nan 0.000 0.452 82 I N 4.708 125.205 120.570 -0.122 0.000 2.312 82 I HA 0.291 4.461 4.170 -0.001 0.000 0.290 82 I C 0.679 176.784 176.117 -0.019 0.000 1.008 82 I CA -0.105 61.159 61.300 -0.060 0.000 1.226 82 I CB 1.651 39.544 38.000 -0.178 0.000 1.371 82 I HN 0.653 nan 8.210 nan 0.000 0.468 83 S N 5.098 120.787 115.700 -0.019 0.000 2.505 83 S HA 0.229 4.699 4.470 -0.001 0.000 0.276 83 S C 0.747 175.214 174.600 -0.222 0.000 1.274 83 S CA -0.774 57.261 58.200 -0.274 0.000 1.053 83 S CB 1.210 64.315 63.200 -0.158 0.000 0.919 83 S HN 0.596 nan 8.310 nan 0.000 0.490 84 K N 1.841 122.038 120.400 -0.339 0.000 2.362 84 K HA -0.030 4.289 4.320 -0.001 0.000 0.200 84 K C 2.017 178.557 176.600 -0.100 0.000 1.046 84 K CA 0.813 57.010 56.287 -0.150 0.000 0.952 84 K CB -0.034 32.334 32.500 -0.219 0.000 0.753 84 K HN 0.614 nan 8.250 nan 0.000 0.466 85 R N 0.325 120.729 120.500 -0.160 0.000 2.100 85 R HA -0.030 4.310 4.340 -0.001 0.000 0.220 85 R C 1.989 178.267 176.300 -0.038 0.000 1.091 85 R CA 0.878 56.922 56.100 -0.093 0.000 0.986 85 R CB -0.000 30.230 30.300 -0.116 0.000 0.888 85 R HN 0.259 nan 8.270 nan 0.000 0.444 86 Q N 0.166 119.947 119.800 -0.031 0.000 2.302 86 Q HA 0.101 4.440 4.340 -0.001 0.000 0.202 86 Q C -0.131 175.903 176.000 0.057 0.000 0.936 86 Q CA 0.507 56.317 55.803 0.011 0.000 0.886 86 Q CB 0.981 29.725 28.738 0.011 0.000 0.986 86 Q HN 0.016 nan 8.270 nan 0.000 0.487 87 V N 2.515 122.476 119.914 0.078 0.000 2.483 87 V HA 0.208 4.327 4.120 -0.001 0.000 0.297 87 V C -0.516 175.696 176.094 0.197 0.000 1.027 87 V CA -0.951 61.449 62.300 0.166 0.000 0.855 87 V CB 1.587 33.528 31.823 0.197 0.000 0.995 87 V HN 0.139 nan 8.190 nan 0.000 0.424 88 K N 3.914 124.433 120.400 0.198 0.000 2.110 88 K HA 0.666 4.985 4.320 -0.001 0.000 0.263 88 K C -0.434 176.305 176.600 0.231 0.000 0.975 88 K CA -0.780 55.620 56.287 0.188 0.000 0.895 88 K CB 1.731 34.300 32.500 0.115 0.000 1.060 88 K HN 0.597 nan 8.250 nan 0.000 0.448 89 Q N 1.302 121.217 119.800 0.190 0.000 2.354 89 Q HA 0.065 4.404 4.340 -0.001 0.000 0.244 89 Q C -0.040 175.957 176.000 -0.005 0.000 0.969 89 Q CA -0.213 55.610 55.803 0.033 0.000 0.885 89 Q CB 1.073 29.806 28.738 -0.009 0.000 1.241 89 Q HN 0.744 nan 8.270 nan 0.000 0.461 90 K N -1.112 119.241 120.400 -0.079 0.000 2.506 90 K HA 0.184 4.504 4.320 -0.001 0.000 0.204 90 K C -0.599 175.959 176.600 -0.071 0.000 1.045 90 K CA -0.204 56.054 56.287 -0.048 0.000 1.074 90 K CB 0.673 33.156 32.500 -0.028 0.000 0.842 90 K HN 0.576 nan 8.250 nan 0.000 0.514 91 T N -1.192 113.313 114.554 -0.081 0.000 2.900 91 T HA 0.235 4.585 4.350 -0.001 0.000 0.303 91 T C -0.888 173.791 174.700 -0.035 0.000 1.142 91 T CA -1.039 61.033 62.100 -0.046 0.000 1.007 91 T CB 1.616 70.495 68.868 0.018 0.000 1.156 91 T HN 0.209 nan 8.240 nan 0.000 0.490 92 D N 0.767 121.155 120.400 -0.021 0.000 2.400 92 D HA 0.084 4.723 4.640 -0.001 0.000 0.238 92 D C 1.054 177.337 176.300 -0.029 0.000 1.157 92 D CA -0.586 53.405 54.000 -0.014 0.000 0.889 92 D CB 0.998 41.792 40.800 -0.010 0.000 1.199 92 D HN 0.765 nan 8.370 nan 0.000 0.436 93 K N 0.396 120.793 120.400 -0.005 0.000 2.147 93 K HA -0.227 4.092 4.320 -0.001 0.000 0.205 93 K C 1.848 178.423 176.600 -0.042 0.000 1.049 93 K CA 1.609 57.896 56.287 0.000 0.000 0.936 93 K CB 0.000 32.539 32.500 0.064 0.000 0.722 93 K HN 0.668 nan 8.250 nan 0.000 0.446 94 E N 0.219 120.400 120.200 -0.031 0.000 2.077 94 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 94 E C 1.799 178.353 176.600 -0.077 0.000 0.989 94 E CA 1.688 58.063 56.400 -0.041 0.000 0.800 94 E CB -0.313 29.373 29.700 -0.022 0.000 0.746 94 E HN 0.329 nan 8.360 nan 0.000 0.452 95 S N 0.919 116.577 115.700 -0.072 0.000 2.406 95 S HA -0.119 4.351 4.470 -0.001 0.000 0.228 95 S C 2.056 176.547 174.600 -0.183 0.000 1.020 95 S CA 0.788 58.953 58.200 -0.058 0.000 0.965 95 S CB -0.330 62.882 63.200 0.020 0.000 0.798 95 S HN 0.295 nan 8.310 nan 0.000 0.488 96 L N 1.629 122.624 121.223 -0.380 0.000 2.027 96 L HA 0.178 4.517 4.340 -0.001 0.000 0.206 96 L C 2.264 178.783 176.870 -0.584 0.000 1.074 96 L CA 1.524 55.875 54.840 -0.816 0.000 0.745 96 L CB -0.888 40.746 42.059 -0.709 0.000 0.898 96 L HN 0.355 nan 8.230 nan 0.000 0.433 97 L N -0.799 120.213 121.223 -0.352 0.000 2.042 97 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 97 L C 2.823 179.553 176.870 -0.234 0.000 1.076 97 L CA 1.420 56.093 54.840 -0.278 0.000 0.749 97 L CB -0.524 41.467 42.059 -0.115 0.000 0.893 97 L HN 0.267 nan 8.230 nan 0.000 0.432 98 R N -0.130 120.265 120.500 -0.176 0.000 2.073 98 R HA -0.220 4.119 4.340 -0.001 0.000 0.234 98 R C 2.269 178.492 176.300 -0.128 0.000 1.134 98 R CA 1.786 57.815 56.100 -0.119 0.000 0.952 98 R CB -0.207 30.047 30.300 -0.076 0.000 0.850 98 R HN 0.357 nan 8.270 nan 0.000 0.433 99 E N 0.090 120.193 120.200 -0.161 0.000 2.110 99 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 99 E C 1.853 178.353 176.600 -0.166 0.000 0.988 99 E CA 1.059 57.389 56.400 -0.116 0.000 0.804 99 E CB 0.174 29.863 29.700 -0.018 0.000 0.745 99 E HN 0.069 nan 8.360 nan 0.000 0.458 100 V N 0.933 120.662 119.914 -0.309 0.000 2.295 100 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 100 V C 2.508 178.502 176.094 -0.168 0.000 1.049 100 V CA 2.122 64.223 62.300 -0.332 0.000 1.024 100 V CB -0.616 30.788 31.823 -0.699 0.000 0.648 100 V HN 0.344 nan 8.190 nan 0.000 0.447 101 Q N -0.070 119.643 119.800 -0.145 0.000 2.124 101 Q HA -0.215 4.125 4.340 -0.001 0.000 0.202 101 Q C 1.932 177.911 176.000 -0.035 0.000 0.977 101 Q CA 2.037 57.800 55.803 -0.068 0.000 0.850 101 Q CB -0.586 28.116 28.738 -0.060 0.000 0.901 101 Q HN 0.537 nan 8.270 nan 0.000 0.429 102 L N -0.349 120.847 121.223 -0.044 0.000 2.005 102 L HA -0.069 4.271 4.340 -0.001 0.000 0.207 102 L C 2.046 178.915 176.870 -0.002 0.000 1.072 102 L CA 1.720 56.546 54.840 -0.022 0.000 0.744 102 L CB -0.766 41.274 42.059 -0.031 0.000 0.895 102 L HN 0.396 nan 8.230 nan 0.000 0.433 103 L N -0.494 120.725 121.223 -0.007 0.000 2.081 103 L HA -0.273 4.067 4.340 -0.001 0.000 0.212 103 L C 2.507 179.409 176.870 0.053 0.000 1.080 103 L CA 1.604 56.459 54.840 0.024 0.000 0.754 103 L CB -0.606 41.464 42.059 0.018 0.000 0.893 103 L HN 0.278 nan 8.230 nan 0.000 0.433 104 K N -0.406 120.022 120.400 0.048 0.000 2.280 104 K HA -0.170 4.150 4.320 -0.001 0.000 0.202 104 K C 1.863 178.518 176.600 0.092 0.000 1.047 104 K CA 0.956 57.293 56.287 0.084 0.000 0.942 104 K CB -0.019 32.528 32.500 0.078 0.000 0.739 104 K HN 0.422 nan 8.250 nan 0.000 0.457 105 Q N 0.007 119.850 119.800 0.073 0.000 2.356 105 Q HA 0.165 4.505 4.340 -0.001 0.000 0.205 105 Q C -0.189 175.876 176.000 0.108 0.000 0.901 105 Q CA -0.070 55.780 55.803 0.079 0.000 0.938 105 Q CB 0.473 29.243 28.738 0.054 0.000 1.081 105 Q HN 0.213 nan 8.270 nan 0.000 0.517 106 L N 0.859 122.159 121.223 0.127 0.000 2.357 106 L HA 0.387 4.727 4.340 -0.001 0.000 0.273 106 L C -0.280 176.714 176.870 0.207 0.000 1.080 106 L CA -0.468 54.503 54.840 0.219 0.000 0.803 106 L CB 0.930 43.119 42.059 0.217 0.000 1.174 106 L HN -0.042 nan 8.230 nan 0.000 0.443 107 D N 1.564 122.090 120.400 0.210 0.000 2.970 107 D HA 0.321 4.961 4.640 -0.001 0.000 0.230 107 D C -1.654 174.517 176.300 -0.215 0.000 1.276 107 D CA -0.254 53.769 54.000 0.038 0.000 0.910 107 D CB 1.693 42.515 40.800 0.037 0.000 1.590 107 D HN 0.521 nan 8.370 nan 0.000 0.551 108 H N 3.469 122.351 119.070 -0.313 0.000 3.123 108 H HA 0.237 4.793 4.556 -0.001 0.000 0.346 108 H C -2.298 172.912 175.328 -0.198 0.000 1.138 108 H CA -1.078 54.704 56.048 -0.445 0.000 1.273 108 H CB 2.439 31.727 29.762 -0.789 0.000 1.926 108 H HN 0.089 nan 8.280 nan 0.000 0.524 109 P HA -0.048 nan 4.420 nan 0.000 0.221 109 P C 0.077 177.332 177.300 -0.074 0.000 1.145 109 P CA 1.315 64.269 63.100 -0.244 0.000 0.795 109 P CB 0.252 31.770 31.700 -0.304 0.000 0.775 110 N N -1.273 117.505 118.700 0.129 0.000 2.238 110 N HA 0.124 4.864 4.740 -0.001 0.000 0.222 110 N C -0.417 175.174 175.510 0.135 0.000 1.133 110 N CA -0.108 53.028 53.050 0.143 0.000 0.854 110 N CB 0.365 38.971 38.487 0.200 0.000 1.041 110 N HN 0.023 nan 8.380 nan 0.000 0.510 111 I N 1.392 122.043 120.570 0.134 0.000 2.436 111 I HA 0.208 4.378 4.170 -0.001 0.000 0.289 111 I C 0.030 176.220 176.117 0.121 0.000 1.010 111 I CA -0.716 60.655 61.300 0.119 0.000 1.098 111 I CB 1.438 39.490 38.000 0.088 0.000 1.266 111 I HN 0.193 nan 8.210 nan 0.000 0.434 112 M N 5.552 125.250 119.600 0.163 0.000 2.338 112 M HA -0.039 4.441 4.480 -0.001 0.000 0.360 112 M C 0.085 176.483 176.300 0.164 0.000 1.547 112 M CA 0.214 55.681 55.300 0.277 0.000 1.001 112 M CB 0.189 32.981 32.600 0.320 0.000 2.008 112 M HN 0.479 nan 8.290 nan 0.000 0.464 113 K N 4.882 125.344 120.400 0.103 0.000 2.368 113 K HA 0.199 4.519 4.320 -0.001 0.000 0.282 113 K C -1.172 175.318 176.600 -0.183 0.000 1.035 113 K CA -0.305 55.955 56.287 -0.045 0.000 0.973 113 K CB 0.510 32.949 32.500 -0.100 0.000 0.957 113 K HN 0.682 nan 8.250 nan 0.000 0.474 114 L N 6.773 127.962 121.223 -0.056 0.000 2.260 114 L HA 0.241 4.580 4.340 -0.001 0.000 0.289 114 L C -0.421 176.483 176.870 0.057 0.000 1.057 114 L CA 0.236 55.067 54.840 -0.015 0.000 0.811 114 L CB 0.331 42.434 42.059 0.073 0.000 1.184 114 L HN 0.737 nan 8.230 nan 0.000 0.429 115 Y N 2.168 122.550 120.300 0.136 0.000 2.205 115 Y HA 0.293 4.843 4.550 -0.001 0.000 0.292 115 Y C 0.765 176.758 175.900 0.155 0.000 1.119 115 Y CA 0.210 58.393 58.100 0.139 0.000 1.117 115 Y CB 0.174 38.725 38.460 0.152 0.000 1.037 115 Y HN 0.469 nan 8.280 nan 0.000 0.510 116 E N -1.158 119.267 120.200 0.375 0.000 2.429 116 E HA 0.345 4.695 4.350 -0.001 0.000 0.276 116 E C -1.903 174.893 176.600 0.326 0.000 0.953 116 E CA -0.868 55.711 56.400 0.297 0.000 0.787 116 E CB 2.730 32.674 29.700 0.407 0.000 1.307 116 E HN -0.051 nan 8.360 nan 0.000 0.458 117 F N 1.272 121.193 119.950 -0.048 0.000 2.573 117 F HA 0.566 5.093 4.527 -0.001 0.000 0.316 117 F C -1.914 173.793 175.800 -0.155 0.000 1.148 117 F CA -0.611 57.411 58.000 0.036 0.000 0.940 117 F CB 0.936 39.955 39.000 0.032 0.000 1.214 117 F HN 0.358 nan 8.300 nan 0.000 0.448 118 F N 3.514 123.275 119.950 -0.314 0.000 2.588 118 F HA 0.557 5.083 4.527 -0.001 0.000 0.314 118 F C -0.594 175.069 175.800 -0.228 0.000 1.069 118 F CA -0.797 57.129 58.000 -0.125 0.000 0.931 118 F CB 2.260 41.306 39.000 0.077 0.000 1.260 118 F HN 0.455 nan 8.300 nan 0.000 0.465 119 E N 1.615 121.911 120.200 0.161 0.000 2.308 119 E HA 0.392 4.742 4.350 -0.001 0.000 0.275 119 E C -2.001 174.683 176.600 0.141 0.000 0.890 119 E CA -0.710 55.740 56.400 0.083 0.000 0.754 119 E CB 2.044 31.803 29.700 0.098 0.000 1.207 119 E HN 0.697 nan 8.360 nan 0.000 0.426 120 D N 2.630 123.094 120.400 0.107 0.000 2.758 120 D HA 0.279 4.919 4.640 -0.001 0.000 0.262 120 D C 0.590 176.882 176.300 -0.015 0.000 1.113 120 D CA -0.568 53.494 54.000 0.104 0.000 1.114 120 D CB 0.459 41.383 40.800 0.207 0.000 1.363 120 D HN 0.179 nan 8.370 nan 0.000 0.617 121 K N -0.538 119.869 120.400 0.012 0.000 2.147 121 K HA 0.033 4.353 4.320 -0.001 0.000 0.205 121 K C 1.693 178.216 176.600 -0.128 0.000 1.049 121 K CA 1.458 57.718 56.287 -0.044 0.000 0.936 121 K CB -0.470 32.026 32.500 -0.006 0.000 0.722 121 K HN 0.661 nan 8.250 nan 0.000 0.446 122 G N -1.088 107.642 108.800 -0.116 0.000 2.762 122 G HA2 0.064 4.024 3.960 -0.001 0.000 0.209 122 G HA3 0.064 4.024 3.960 -0.001 0.000 0.209 122 G C -0.070 174.345 174.900 -0.808 0.000 1.134 122 G CA 0.075 44.930 45.100 -0.408 0.000 0.781 122 G HN 0.128 nan 8.290 nan 0.000 0.528 123 Y N -1.446 118.655 120.300 -0.333 0.000 2.562 123 Y HA 0.616 5.166 4.550 -0.001 0.000 0.345 123 Y C -0.972 174.508 175.900 -0.700 0.000 1.045 123 Y CA -1.623 56.156 58.100 -0.534 0.000 1.028 123 Y CB 1.500 39.516 38.460 -0.741 0.000 1.297 123 Y HN -0.086 nan 8.280 nan 0.000 0.463 124 F N 1.284 121.074 119.950 -0.267 0.000 2.422 124 F HA 0.546 5.073 4.527 -0.000 0.000 0.333 124 F C -0.944 174.549 175.800 -0.511 0.000 1.095 124 F CA -0.918 56.908 58.000 -0.291 0.000 1.038 124 F CB 1.058 40.003 39.000 -0.091 0.000 1.156 124 F HN 0.292 nan 8.300 nan 0.000 0.483 125 Y N 3.388 123.615 120.300 -0.122 0.000 2.326 125 Y HA 0.491 5.041 4.550 -0.001 0.000 0.331 125 Y C -0.622 175.244 175.900 -0.057 0.000 0.962 125 Y CA -0.926 57.043 58.100 -0.218 0.000 1.167 125 Y CB 1.119 39.252 38.460 -0.545 0.000 1.148 125 Y HN 0.274 nan 8.280 nan 0.000 0.463 126 L N 5.122 126.423 121.223 0.131 0.000 2.262 126 L HA 0.510 4.850 4.340 -0.001 0.000 0.288 126 L C -0.708 176.258 176.870 0.161 0.000 1.035 126 L CA -0.963 54.007 54.840 0.217 0.000 0.820 126 L CB 0.794 42.969 42.059 0.192 0.000 1.204 126 L HN 0.356 nan 8.230 nan 0.000 0.424 127 V N 2.918 122.963 119.914 0.219 0.000 2.350 127 V HA 0.710 4.829 4.120 -0.001 0.000 0.276 127 V C 0.669 176.839 176.094 0.127 0.000 1.028 127 V CA -0.237 62.164 62.300 0.168 0.000 0.860 127 V CB 1.040 33.000 31.823 0.228 0.000 0.990 127 V HN 0.906 nan 8.190 nan 0.000 0.453 128 G N 3.138 111.939 108.800 0.002 0.000 2.798 128 G HA2 0.577 4.537 3.960 -0.001 0.000 0.286 128 G HA3 0.577 4.537 3.960 -0.001 0.000 0.286 128 G C -1.011 173.703 174.900 -0.312 0.000 1.389 128 G CA -0.613 44.334 45.100 -0.254 0.000 0.894 128 G HN 0.594 nan 8.290 nan 0.000 0.488 129 E N -0.878 118.988 120.200 -0.557 0.000 2.390 129 E HA 0.340 4.690 4.350 -0.001 0.000 0.261 129 E C -0.351 175.889 176.600 -0.600 0.000 1.076 129 E CA -0.359 55.768 56.400 -0.455 0.000 0.905 129 E CB 1.022 30.424 29.700 -0.496 0.000 0.984 129 E HN 0.116 nan 8.360 nan 0.000 0.427 130 V N 4.707 124.356 119.914 -0.441 0.000 2.432 130 V HA 0.150 4.270 4.120 -0.001 0.000 0.275 130 V C -0.907 174.892 176.094 -0.491 0.000 1.043 130 V CA -0.210 61.877 62.300 -0.354 0.000 0.925 130 V CB 0.114 31.873 31.823 -0.107 0.000 0.985 130 V HN 0.499 nan 8.190 nan 0.000 0.466 131 Y N 2.134 122.464 120.300 0.049 0.000 2.393 131 Y HA 0.482 5.032 4.550 -0.000 0.000 0.341 131 Y C 1.069 176.995 175.900 0.043 0.000 0.988 131 Y CA -1.054 57.074 58.100 0.046 0.000 1.078 131 Y CB 2.024 40.510 38.460 0.044 0.000 1.203 131 Y HN 0.676 nan 8.280 nan 0.000 0.453 132 T N -3.368 111.299 114.554 0.189 0.000 3.040 132 T HA 0.184 4.533 4.350 -0.001 0.000 0.266 132 T C 1.547 176.306 174.700 0.098 0.000 1.005 132 T CA 0.408 62.575 62.100 0.113 0.000 0.906 132 T CB 0.064 68.981 68.868 0.083 0.000 1.082 132 T HN 0.786 nan 8.240 nan 0.000 0.531 133 G N 0.962 109.828 108.800 0.110 0.000 2.744 133 G HA2 0.467 4.427 3.960 -0.001 0.000 0.211 133 G HA3 0.467 4.427 3.960 -0.001 0.000 0.211 133 G C 1.015 175.957 174.900 0.070 0.000 1.143 133 G CA 0.077 45.224 45.100 0.079 0.000 0.788 133 G HN 1.083 nan 8.290 nan 0.000 0.534 134 G N -0.171 108.676 108.800 0.079 0.000 2.725 134 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.220 134 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.220 134 G C -0.392 174.545 174.900 0.061 0.000 1.357 134 G CA -0.416 44.724 45.100 0.066 0.000 0.866 134 G HN 0.457 nan 8.290 nan 0.000 0.548 135 E N -0.180 120.052 120.200 0.052 0.000 2.354 135 E HA 0.328 4.678 4.350 -0.001 0.000 0.269 135 E C 1.545 178.192 176.600 0.078 0.000 1.036 135 E CA -0.285 56.141 56.400 0.042 0.000 0.876 135 E CB 1.399 31.109 29.700 0.017 0.000 1.009 135 E HN 0.600 nan 8.360 nan 0.000 0.416 136 L N 3.607 124.883 121.223 0.089 0.000 1.997 136 L HA -0.257 4.083 4.340 -0.001 0.000 0.216 136 L C 1.614 178.643 176.870 0.265 0.000 1.074 136 L CA 1.950 56.891 54.840 0.168 0.000 0.763 136 L CB -0.411 41.771 42.059 0.205 0.000 0.890 136 L HN 0.597 nan 8.230 nan 0.000 0.434 137 F N 0.333 120.275 119.950 -0.013 0.000 2.216 137 F HA -0.177 4.350 4.527 -0.001 0.000 0.300 137 F C 2.380 178.158 175.800 -0.035 0.000 1.085 137 F CA 1.251 59.234 58.000 -0.028 0.000 1.326 137 F CB -1.091 37.913 39.000 0.007 0.000 1.027 137 F HN 0.264 nan 8.300 nan 0.000 0.497 138 D N -0.141 120.359 120.400 0.166 0.000 2.178 138 D HA -0.175 4.465 4.640 -0.001 0.000 0.202 138 D C 2.170 178.494 176.300 0.041 0.000 0.974 138 D CA 1.325 55.371 54.000 0.077 0.000 0.841 138 D CB -0.260 40.577 40.800 0.062 0.000 0.953 138 D HN 0.400 nan 8.370 nan 0.000 0.478 139 E N 0.933 121.165 120.200 0.052 0.000 2.107 139 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 139 E C 2.054 178.652 176.600 -0.003 0.000 0.982 139 E CA 0.771 57.191 56.400 0.033 0.000 0.809 139 E CB -0.457 29.274 29.700 0.053 0.000 0.756 139 E HN 0.246 nan 8.360 nan 0.000 0.459 140 I N 1.529 122.073 120.570 -0.044 0.000 2.252 140 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 140 I C 2.518 178.522 176.117 -0.188 0.000 1.102 140 I CA 1.342 62.538 61.300 -0.174 0.000 1.385 140 I CB -0.527 37.229 38.000 -0.407 0.000 1.064 140 I HN 0.313 nan 8.210 nan 0.000 0.414 141 I N -0.751 119.733 120.570 -0.143 0.000 2.493 141 I HA -0.189 3.981 4.170 -0.001 0.000 0.254 141 I C 2.522 178.591 176.117 -0.079 0.000 1.160 141 I CA 1.613 62.840 61.300 -0.122 0.000 1.445 141 I CB -0.632 37.319 38.000 -0.082 0.000 1.086 141 I HN 0.175 nan 8.210 nan 0.000 0.433 142 S N 0.728 116.398 115.700 -0.050 0.000 2.489 142 S HA 0.088 4.557 4.470 -0.001 0.000 0.228 142 S C 1.135 175.721 174.600 -0.024 0.000 0.995 142 S CA -0.308 57.874 58.200 -0.030 0.000 0.934 142 S CB -0.395 62.797 63.200 -0.012 0.000 0.771 142 S HN 0.467 nan 8.310 nan 0.000 0.522 143 R N 1.120 121.605 120.500 -0.026 0.000 2.641 143 R HA 0.322 4.661 4.340 -0.001 0.000 0.269 143 R C 1.152 177.447 176.300 -0.007 0.000 1.074 143 R CA -0.096 56.004 56.100 0.001 0.000 1.133 143 R CB 0.422 30.744 30.300 0.037 0.000 1.029 143 R HN 0.212 nan 8.270 nan 0.000 0.488 144 K N 1.344 121.748 120.400 0.007 0.000 2.284 144 K HA 0.004 4.324 4.320 -0.001 0.000 0.198 144 K C 0.088 176.697 176.600 0.015 0.000 1.048 144 K CA 0.607 56.894 56.287 0.000 0.000 0.987 144 K CB 0.432 32.931 32.500 -0.002 0.000 0.800 144 K HN 0.490 nan 8.250 nan 0.000 0.486 145 R N -0.999 119.528 120.500 0.044 0.000 2.795 145 R HA 0.446 4.786 4.340 -0.001 0.000 0.275 145 R C -1.543 174.854 176.300 0.162 0.000 0.981 145 R CA -0.858 55.282 56.100 0.067 0.000 0.917 145 R CB 1.145 31.464 30.300 0.032 0.000 1.202 145 R HN -0.099 nan 8.270 nan 0.000 0.469 146 F N 1.384 121.306 119.950 -0.047 0.000 2.651 146 F HA 0.390 4.917 4.527 -0.000 0.000 0.329 146 F C -1.377 174.398 175.800 -0.043 0.000 1.186 146 F CA -0.059 57.912 58.000 -0.048 0.000 1.046 146 F CB 2.144 41.100 39.000 -0.074 0.000 1.296 146 F HN 0.914 nan 8.300 nan 0.000 0.497 147 S N 3.227 118.609 115.700 -0.531 0.000 2.745 147 S HA 0.476 4.946 4.470 -0.001 0.000 0.306 147 S C 0.494 174.831 174.600 -0.439 0.000 1.137 147 S CA -0.704 57.295 58.200 -0.334 0.000 0.900 147 S CB 1.902 65.003 63.200 -0.165 0.000 1.176 147 S HN 0.717 nan 8.310 nan 0.000 0.520 148 E N 0.021 120.111 120.200 -0.184 0.000 2.204 148 E HA -0.094 4.256 4.350 -0.001 0.000 0.195 148 E C 1.805 178.306 176.600 -0.164 0.000 0.990 148 E CA 1.085 57.423 56.400 -0.102 0.000 0.821 148 E CB -0.397 29.206 29.700 -0.161 0.000 0.750 148 E HN 0.457 nan 8.360 nan 0.000 0.477 149 V N 2.083 121.939 119.914 -0.098 0.000 2.295 149 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 149 V C 1.800 177.769 176.094 -0.208 0.000 1.049 149 V CA 1.949 64.183 62.300 -0.111 0.000 1.024 149 V CB -0.420 31.363 31.823 -0.065 0.000 0.648 149 V HN 0.219 nan 8.190 nan 0.000 0.447 150 D N 0.543 120.750 120.400 -0.323 0.000 2.117 150 D HA -0.131 4.509 4.640 -0.001 0.000 0.197 150 D C 2.259 178.395 176.300 -0.273 0.000 0.987 150 D CA 1.671 55.456 54.000 -0.358 0.000 0.829 150 D CB -0.289 40.130 40.800 -0.635 0.000 0.961 150 D HN 0.451 nan 8.370 nan 0.000 0.460 151 A N 1.454 124.054 122.820 -0.366 0.000 1.883 151 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 151 A C 2.378 180.060 177.584 0.164 0.000 1.186 151 A CA 2.409 54.497 52.037 0.085 0.000 0.624 151 A CB -0.766 18.378 19.000 0.240 0.000 0.822 151 A HN 0.250 nan 8.150 nan 0.000 0.444 152 A N -0.404 122.329 122.820 -0.145 0.000 1.933 152 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 152 A C 2.238 179.722 177.584 -0.168 0.000 1.175 152 A CA 1.506 53.249 52.037 -0.490 0.000 0.628 152 A CB -0.466 17.892 19.000 -1.069 0.000 0.814 152 A HN 0.559 nan 8.150 nan 0.000 0.444 153 R N -0.593 119.839 120.500 -0.114 0.000 2.081 153 R HA -0.075 4.265 4.340 -0.001 0.000 0.235 153 R C 2.011 178.326 176.300 0.026 0.000 1.131 153 R CA 1.635 57.710 56.100 -0.043 0.000 0.960 153 R CB -0.514 29.762 30.300 -0.040 0.000 0.856 153 R HN 0.573 nan 8.270 nan 0.000 0.436 154 I N 0.626 121.240 120.570 0.073 0.000 2.142 154 I HA -0.290 3.880 4.170 -0.001 0.000 0.240 154 I C 2.168 178.366 176.117 0.135 0.000 1.078 154 I CA 1.112 62.488 61.300 0.126 0.000 1.343 154 I CB -0.212 37.909 38.000 0.202 0.000 1.046 154 I HN 0.125 nan 8.210 nan 0.000 0.405 155 I N 0.496 121.169 120.570 0.173 0.000 2.394 155 I HA -0.230 3.939 4.170 -0.001 0.000 0.251 155 I C 2.602 178.808 176.117 0.149 0.000 1.136 155 I CA 1.280 62.697 61.300 0.195 0.000 1.425 155 I CB -1.243 36.949 38.000 0.319 0.000 1.079 155 I HN 0.311 nan 8.210 nan 0.000 0.425 156 R N 0.980 121.544 120.500 0.107 0.000 2.081 156 R HA -0.198 4.141 4.340 -0.001 0.000 0.235 156 R C 2.217 178.568 176.300 0.085 0.000 1.131 156 R CA 1.495 57.645 56.100 0.082 0.000 0.960 156 R CB -0.032 30.290 30.300 0.035 0.000 0.856 156 R HN 0.430 nan 8.270 nan 0.000 0.436 157 Q N -0.308 119.541 119.800 0.081 0.000 2.050 157 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 157 Q C 2.208 178.268 176.000 0.100 0.000 0.980 157 Q CA 1.840 57.695 55.803 0.087 0.000 0.840 157 Q CB 0.033 28.812 28.738 0.068 0.000 0.898 157 Q HN 0.226 nan 8.270 nan 0.000 0.424 158 V N 1.317 121.289 119.914 0.097 0.000 2.295 158 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 158 V C 2.238 178.382 176.094 0.083 0.000 1.049 158 V CA 1.599 63.955 62.300 0.094 0.000 1.024 158 V CB -0.558 31.319 31.823 0.090 0.000 0.648 158 V HN 0.346 nan 8.190 nan 0.000 0.447 159 L N -0.190 121.083 121.223 0.084 0.000 2.141 159 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 159 L C 2.704 179.596 176.870 0.036 0.000 1.094 159 L CA 1.667 56.547 54.840 0.066 0.000 0.763 159 L CB -0.583 41.532 42.059 0.094 0.000 0.908 159 L HN 0.390 nan 8.230 nan 0.000 0.437 160 S N 0.047 115.785 115.700 0.062 0.000 2.355 160 S HA -0.124 4.346 4.470 -0.001 0.000 0.222 160 S C 2.037 176.556 174.600 -0.135 0.000 1.031 160 S CA 1.389 59.631 58.200 0.070 0.000 0.993 160 S CB -0.384 62.928 63.200 0.187 0.000 0.859 160 S HN 0.507 nan 8.310 nan 0.000 0.453 161 G N 1.620 110.343 108.800 -0.128 0.000 2.446 161 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.217 161 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.217 161 G C 1.422 176.156 174.900 -0.277 0.000 1.168 161 G CA 1.023 45.921 45.100 -0.338 0.000 0.771 161 G HN 0.564 nan 8.290 nan 0.000 0.551 162 I N 0.710 121.218 120.570 -0.104 0.000 2.127 162 I HA -0.198 3.972 4.170 -0.001 0.000 0.241 162 I C 3.038 178.925 176.117 -0.385 0.000 1.075 162 I CA 1.603 62.802 61.300 -0.167 0.000 1.334 162 I CB -0.663 37.272 38.000 -0.108 0.000 1.040 162 I HN 0.107 nan 8.210 nan 0.000 0.405 163 T N 0.026 114.456 114.554 -0.205 0.000 2.665 163 T HA -0.296 4.053 4.350 -0.001 0.000 0.268 163 T C 1.770 176.430 174.700 -0.066 0.000 1.035 163 T CA 1.970 64.016 62.100 -0.091 0.000 1.151 163 T CB -0.537 68.335 68.868 0.006 0.000 0.862 163 T HN 0.380 nan 8.240 nan 0.000 0.438 164 Y N 1.407 121.549 120.300 -0.264 0.000 2.145 164 Y HA -0.145 4.404 4.550 -0.001 0.000 0.286 164 Y C 2.266 178.035 175.900 -0.217 0.000 1.145 164 Y CA 1.310 59.261 58.100 -0.248 0.000 1.148 164 Y CB -0.322 37.865 38.460 -0.455 0.000 0.981 164 Y HN 0.053 nan 8.280 nan 0.000 0.507 165 M N -0.584 118.785 119.600 -0.384 0.000 2.175 165 M HA -0.194 4.285 4.480 -0.001 0.000 0.264 165 M C 2.083 178.306 176.300 -0.129 0.000 1.063 165 M CA 1.693 56.720 55.300 -0.454 0.000 1.119 165 M CB -1.615 30.430 32.600 -0.925 0.000 1.377 165 M HN 0.500 nan 8.290 nan 0.000 0.415 166 H N -0.073 118.925 119.070 -0.120 0.000 2.387 166 H HA -0.091 4.465 4.556 -0.001 0.000 0.299 166 H C 2.019 177.300 175.328 -0.078 0.000 1.090 166 H CA 0.820 56.850 56.048 -0.030 0.000 1.332 166 H CB 0.151 29.934 29.762 0.036 0.000 1.386 166 H HN 0.377 nan 8.280 nan 0.000 0.516 167 K N 0.528 120.924 120.400 -0.007 0.000 2.209 167 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 167 K C 1.056 177.583 176.600 -0.122 0.000 1.048 167 K CA 0.781 57.026 56.287 -0.069 0.000 0.940 167 K CB 0.089 32.530 32.500 -0.098 0.000 0.729 167 K HN 0.364 nan 8.250 nan 0.000 0.451 168 N N 0.797 119.378 118.700 -0.199 0.000 2.268 168 N HA 0.004 4.744 4.740 -0.001 0.000 0.204 168 N C -0.643 174.811 175.510 -0.093 0.000 1.124 168 N CA 0.209 53.150 53.050 -0.181 0.000 0.838 168 N CB 0.727 39.034 38.487 -0.300 0.000 0.994 168 N HN -0.018 nan 8.380 nan 0.000 0.489 169 K N 0.235 120.605 120.400 -0.049 0.000 3.117 169 K HA -0.163 4.157 4.320 -0.001 0.000 0.269 169 K C -0.411 176.196 176.600 0.011 0.000 1.098 169 K CA 0.608 56.881 56.287 -0.023 0.000 0.785 169 K CB -2.170 30.307 32.500 -0.037 0.000 1.242 169 K HN 0.373 nan 8.250 nan 0.000 0.491 170 I N 0.740 121.348 120.570 0.063 0.000 2.378 170 I HA 0.261 4.430 4.170 -0.001 0.000 0.291 170 I C 0.461 176.797 176.117 0.365 0.000 0.992 170 I CA -1.160 60.234 61.300 0.157 0.000 1.154 170 I CB 1.841 39.910 38.000 0.115 0.000 1.315 170 I HN -0.246 nan 8.210 nan 0.000 0.448 171 V N 5.149 125.251 119.914 0.314 0.000 2.581 171 V HA 0.232 4.352 4.120 -0.001 0.000 0.303 171 V C 0.729 176.974 176.094 0.252 0.000 1.041 171 V CA -0.516 61.995 62.300 0.350 0.000 0.907 171 V CB 1.788 33.723 31.823 0.187 0.000 0.994 171 V HN 0.726 nan 8.190 nan 0.000 0.442 172 H N 3.641 122.667 119.070 -0.073 0.000 2.306 172 H HA 0.105 4.661 4.556 -0.001 0.000 0.307 172 H C 1.983 177.222 175.328 -0.148 0.000 1.061 172 H CA 1.703 57.489 56.048 -0.435 0.000 1.359 172 H CB 0.385 29.552 29.762 -0.991 0.000 1.407 172 H HN 0.694 nan 8.280 nan 0.000 0.517 173 R N -0.312 120.263 120.500 0.125 0.000 3.789 173 R HA -0.141 4.199 4.340 -0.001 0.000 0.414 173 R C -0.695 175.622 176.300 0.029 0.000 0.593 173 R CA 1.746 57.862 56.100 0.026 0.000 1.562 173 R CB -1.687 28.594 30.300 -0.031 0.000 2.091 173 R HN 0.437 nan 8.270 nan 0.000 0.382 174 D N 1.117 121.633 120.400 0.194 0.000 2.772 174 D HA 0.162 4.802 4.640 -0.001 0.000 0.272 174 D C -0.106 176.104 176.300 -0.149 0.000 1.314 174 D CA -0.337 53.718 54.000 0.091 0.000 0.835 174 D CB 0.063 40.962 40.800 0.166 0.000 1.080 174 D HN 0.042 nan 8.370 nan 0.000 0.482 175 L N 2.230 123.210 121.223 -0.406 0.000 2.462 175 L HA 0.134 4.473 4.340 -0.001 0.000 0.272 175 L C 0.283 176.915 176.870 -0.396 0.000 1.166 175 L CA 0.644 55.099 54.840 -0.641 0.000 0.880 175 L CB -0.003 41.749 42.059 -0.511 0.000 1.142 175 L HN 0.075 nan 8.230 nan 0.000 0.473 176 K N 2.924 123.033 120.400 -0.485 0.000 2.579 176 K HA 0.481 4.800 4.320 -0.001 0.000 0.284 176 K C -2.751 173.478 176.600 -0.619 0.000 0.990 176 K CA -1.585 54.253 56.287 -0.748 0.000 0.880 176 K CB 0.770 32.883 32.500 -0.645 0.000 1.488 176 K HN 0.029 nan 8.250 nan 0.000 0.425 177 P HA -0.279 nan 4.420 nan 0.000 0.216 177 P C 0.882 177.913 177.300 -0.448 0.000 1.150 177 P CA 1.765 64.412 63.100 -0.755 0.000 0.843 177 P CB 0.063 30.933 31.700 -1.382 0.000 0.787 178 E N -1.105 118.897 120.200 -0.331 0.000 2.338 178 E HA -0.141 4.209 4.350 -0.001 0.000 0.197 178 E C 1.108 177.643 176.600 -0.108 0.000 1.007 178 E CA 0.748 57.045 56.400 -0.171 0.000 0.849 178 E CB -0.791 28.841 29.700 -0.113 0.000 0.774 178 E HN 0.191 nan 8.360 nan 0.000 0.506 179 N N 0.691 119.309 118.700 -0.138 0.000 2.398 179 N HA 0.100 4.839 4.740 -0.001 0.000 0.188 179 N C -0.243 175.245 175.510 -0.037 0.000 1.122 179 N CA 0.403 53.421 53.050 -0.054 0.000 0.866 179 N CB 0.316 38.762 38.487 -0.069 0.000 0.970 179 N HN 0.262 nan 8.380 nan 0.000 0.462 180 L N 1.802 122.976 121.223 -0.080 0.000 2.283 180 L HA 0.412 4.752 4.340 -0.001 0.000 0.281 180 L C -0.262 176.600 176.870 -0.014 0.000 1.033 180 L CA -0.278 54.538 54.840 -0.040 0.000 0.848 180 L CB 0.810 42.839 42.059 -0.050 0.000 1.226 180 L HN -0.222 nan 8.230 nan 0.000 0.429 181 L N 3.844 125.065 121.223 -0.004 0.000 2.334 181 L HA 0.582 4.922 4.340 -0.001 0.000 0.272 181 L C -0.268 176.586 176.870 -0.026 0.000 1.020 181 L CA -0.812 54.035 54.840 0.011 0.000 0.812 181 L CB 2.081 44.176 42.059 0.060 0.000 1.264 181 L HN 0.437 nan 8.230 nan 0.000 0.439 182 L N 1.381 122.611 121.223 0.012 0.000 2.307 182 L HA 0.266 4.606 4.340 -0.001 0.000 0.282 182 L C 1.301 178.180 176.870 0.016 0.000 1.051 182 L CA -0.358 54.484 54.840 0.003 0.000 0.804 182 L CB 1.537 43.619 42.059 0.038 0.000 1.197 182 L HN 0.663 nan 8.230 nan 0.000 0.431 183 E N 1.074 121.260 120.200 -0.024 0.000 2.118 183 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 183 E C 0.389 177.076 176.600 0.146 0.000 0.992 183 E CA 1.417 57.856 56.400 0.065 0.000 0.804 183 E CB 0.244 29.965 29.700 0.035 0.000 0.741 183 E HN 0.753 nan 8.360 nan 0.000 0.458 184 S N -1.407 114.345 115.700 0.088 0.000 2.685 184 S HA 0.375 4.845 4.470 -0.001 0.000 0.282 184 S C -0.020 174.617 174.600 0.062 0.000 1.159 184 S CA -0.953 57.296 58.200 0.081 0.000 0.833 184 S CB 1.852 65.093 63.200 0.068 0.000 1.151 184 S HN -0.089 nan 8.310 nan 0.000 0.485 185 K N 0.876 121.309 120.400 0.054 0.000 2.505 185 K HA 0.169 4.489 4.320 -0.001 0.000 0.192 185 K C 0.707 177.329 176.600 0.037 0.000 1.025 185 K CA 0.127 56.441 56.287 0.045 0.000 1.086 185 K CB -0.159 32.366 32.500 0.041 0.000 0.840 185 K HN 0.709 nan 8.250 nan 0.000 0.514 186 S N -0.003 115.719 115.700 0.037 0.000 2.634 186 S HA 0.183 4.652 4.470 -0.001 0.000 0.261 186 S C 0.040 174.659 174.600 0.031 0.000 1.271 186 S CA -0.698 57.520 58.200 0.030 0.000 0.985 186 S CB 1.040 64.257 63.200 0.028 0.000 0.968 186 S HN 0.011 nan 8.310 nan 0.000 0.568 187 K N 0.312 120.728 120.400 0.027 0.000 2.185 187 K HA 0.134 4.454 4.320 -0.001 0.000 0.271 187 K C -0.313 176.304 176.600 0.028 0.000 1.013 187 K CA 0.058 56.362 56.287 0.029 0.000 0.943 187 K CB 0.186 32.700 32.500 0.024 0.000 0.998 187 K HN 0.798 nan 8.250 nan 0.000 0.468 188 D N 0.728 121.149 120.400 0.036 0.000 2.708 188 D HA -0.194 4.445 4.640 -0.001 0.000 0.236 188 D C -0.703 175.613 176.300 0.027 0.000 1.146 188 D CA 0.855 54.875 54.000 0.033 0.000 0.662 188 D CB -0.733 40.078 40.800 0.019 0.000 1.059 188 D HN 0.644 nan 8.370 nan 0.000 0.428 189 A N 0.563 123.402 122.820 0.031 0.000 2.406 189 A HA 0.353 4.673 4.320 -0.001 0.000 0.243 189 A C 0.677 178.269 177.584 0.014 0.000 1.082 189 A CA 0.190 52.242 52.037 0.024 0.000 0.786 189 A CB 0.291 19.309 19.000 0.030 0.000 1.029 189 A HN 0.477 nan 8.150 nan 0.000 0.495 190 N N -0.090 118.609 118.700 -0.002 0.000 2.483 190 N HA 0.236 4.976 4.740 -0.001 0.000 0.264 190 N C -0.617 174.864 175.510 -0.048 0.000 1.197 190 N CA 0.224 53.260 53.050 -0.023 0.000 0.927 190 N CB 0.018 38.483 38.487 -0.036 0.000 1.065 190 N HN 0.461 nan 8.380 nan 0.000 0.461 191 I N 3.352 123.902 120.570 -0.034 0.000 2.365 191 I HA 0.269 4.439 4.170 -0.001 0.000 0.291 191 I C 0.447 176.508 176.117 -0.094 0.000 1.004 191 I CA -0.526 60.749 61.300 -0.042 0.000 1.311 191 I CB 0.757 38.767 38.000 0.016 0.000 1.401 191 I HN 0.323 nan 8.210 nan 0.000 0.491 192 R N 7.126 127.519 120.500 -0.179 0.000 2.393 192 R HA 0.536 4.875 4.340 -0.001 0.000 0.315 192 R C -0.786 175.478 176.300 -0.060 0.000 0.952 192 R CA -0.817 55.145 56.100 -0.230 0.000 0.842 192 R CB 1.686 31.544 30.300 -0.738 0.000 1.163 192 R HN 0.569 nan 8.270 nan 0.000 0.450 193 I N 5.410 126.019 120.570 0.066 0.000 2.416 193 I HA 0.242 4.412 4.170 -0.001 0.000 0.288 193 I C 1.132 177.393 176.117 0.240 0.000 1.051 193 I CA -0.293 61.110 61.300 0.170 0.000 1.375 193 I CB 0.601 38.790 38.000 0.315 0.000 1.407 193 I HN 0.459 nan 8.210 nan 0.000 0.516 194 I N 2.100 122.805 120.570 0.225 0.000 2.822 194 I HA 0.534 4.704 4.170 -0.001 0.000 0.312 194 I C -0.210 176.079 176.117 0.288 0.000 1.011 194 I CA -0.505 60.939 61.300 0.240 0.000 1.105 194 I CB 1.567 39.679 38.000 0.186 0.000 1.291 194 I HN 0.535 nan 8.210 nan 0.000 0.474 195 D N 1.000 121.510 120.400 0.185 0.000 3.090 195 D HA -0.226 4.413 4.640 -0.001 0.000 0.215 195 D C -0.417 175.702 176.300 -0.301 0.000 1.140 195 D CA 0.942 54.968 54.000 0.043 0.000 0.937 195 D CB -1.645 39.217 40.800 0.104 0.000 1.108 195 D HN 0.504 nan 8.370 nan 0.000 0.420 196 F N 0.891 120.716 119.950 -0.208 0.000 2.602 196 F HA 0.340 4.866 4.527 -0.001 0.000 0.385 196 F C 1.952 177.672 175.800 -0.133 0.000 1.063 196 F CA 2.062 59.922 58.000 -0.234 0.000 1.233 196 F CB 0.614 39.630 39.000 0.026 0.000 1.067 196 F HN 0.199 nan 8.300 nan 0.000 0.564 197 G N 3.435 112.252 108.800 0.029 0.000 2.159 197 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.256 197 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.256 197 G C 0.818 175.763 174.900 0.074 0.000 0.977 197 G CA 0.326 45.482 45.100 0.093 0.000 0.652 197 G HN 0.578 nan 8.290 nan 0.000 0.531 198 L N 1.873 123.116 121.223 0.035 0.000 2.068 198 L HA 0.080 4.419 4.340 -0.001 0.000 0.204 198 L C 3.094 179.973 176.870 0.016 0.000 1.076 198 L CA 2.718 57.609 54.840 0.086 0.000 0.753 198 L CB -0.983 41.125 42.059 0.080 0.000 0.910 198 L HN 0.640 nan 8.230 nan 0.000 0.439 199 S N -1.463 114.277 115.700 0.067 0.000 2.389 199 S HA -0.308 4.162 4.470 -0.001 0.000 0.231 199 S C 1.932 176.523 174.600 -0.014 0.000 1.052 199 S CA 2.082 60.356 58.200 0.123 0.000 1.053 199 S CB -1.378 61.894 63.200 0.119 0.000 0.886 199 S HN 0.503 nan 8.310 nan 0.000 0.456 200 T N 0.918 115.386 114.554 -0.143 0.000 2.833 200 T HA -0.072 4.278 4.350 -0.001 0.000 0.269 200 T C 1.405 175.767 174.700 -0.563 0.000 1.054 200 T CA 1.570 63.461 62.100 -0.349 0.000 1.135 200 T CB -0.412 68.129 68.868 -0.545 0.000 0.869 200 T HN 0.660 nan 8.240 nan 0.000 0.466 201 H N -1.224 117.643 119.070 -0.338 0.000 2.740 201 H HA 0.326 4.882 4.556 -0.001 0.000 0.265 201 H C -0.431 174.325 175.328 -0.954 0.000 0.978 201 H CA -0.041 55.603 56.048 -0.673 0.000 1.198 201 H CB 0.485 29.691 29.762 -0.926 0.000 1.467 201 H HN 0.328 nan 8.280 nan 0.000 0.511 202 F N 1.244 121.058 119.950 -0.227 0.000 2.529 202 F HA 0.265 4.791 4.527 -0.001 0.000 0.320 202 F C 0.445 176.218 175.800 -0.044 0.000 1.118 202 F CA -1.089 56.745 58.000 -0.277 0.000 0.915 202 F CB 2.062 40.583 39.000 -0.798 0.000 1.161 202 F HN -0.158 nan 8.300 nan 0.000 0.445 203 E N 2.112 122.466 120.200 0.256 0.000 2.316 203 E HA 0.549 4.898 4.350 -0.001 0.000 0.275 203 E C -0.269 176.580 176.600 0.416 0.000 1.029 203 E CA -0.519 56.038 56.400 0.262 0.000 0.871 203 E CB 1.026 30.822 29.700 0.159 0.000 1.022 203 E HN 0.774 nan 8.360 nan 0.000 0.418 204 A N 3.678 126.702 122.820 0.340 0.000 2.466 204 A HA 0.075 4.395 4.320 -0.001 0.000 0.238 204 A C 0.332 177.971 177.584 0.092 0.000 1.074 204 A CA 0.012 52.161 52.037 0.187 0.000 0.774 204 A CB 0.732 19.757 19.000 0.042 0.000 1.015 204 A HN 0.610 nan 8.150 nan 0.000 0.498 205 S N -0.160 115.538 115.700 -0.004 0.000 2.572 205 S HA 0.165 4.635 4.470 -0.001 0.000 0.279 205 S C 0.860 175.457 174.600 -0.006 0.000 1.341 205 S CA -0.111 58.090 58.200 0.002 0.000 1.043 205 S CB 0.258 63.435 63.200 -0.038 0.000 0.887 205 S HN 0.584 nan 8.310 nan 0.000 0.516 206 K N 1.794 122.198 120.400 0.006 0.000 2.358 206 K HA 0.153 4.472 4.320 -0.001 0.000 0.197 206 K C -0.246 176.353 176.600 -0.003 0.000 1.025 206 K CA 0.047 56.334 56.287 0.001 0.000 1.104 206 K CB 0.320 32.826 32.500 0.009 0.000 0.855 206 K HN 0.439 nan 8.250 nan 0.000 0.531 207 K N 1.098 121.495 120.400 -0.006 0.000 2.297 207 K HA 0.096 4.415 4.320 -0.001 0.000 0.286 207 K C 0.732 177.326 176.600 -0.009 0.000 1.053 207 K CA -0.280 56.003 56.287 -0.006 0.000 0.940 207 K CB 0.910 33.406 32.500 -0.006 0.000 1.019 207 K HN -0.114 nan 8.250 nan 0.000 0.475 208 M N 4.273 123.872 119.600 -0.001 0.000 2.279 208 M HA -0.173 4.307 4.480 -0.001 0.000 0.264 208 M C 1.670 177.972 176.300 0.003 0.000 1.062 208 M CA 1.714 57.016 55.300 0.003 0.000 1.099 208 M CB -0.182 32.429 32.600 0.018 0.000 1.394 208 M HN 0.559 nan 8.290 nan 0.000 0.426 209 K N -1.441 118.962 120.400 0.005 0.000 2.281 209 K HA -0.174 4.146 4.320 -0.001 0.000 0.203 209 K C 0.729 177.323 176.600 -0.010 0.000 1.046 209 K CA 1.733 58.023 56.287 0.006 0.000 0.938 209 K CB -0.514 31.991 32.500 0.009 0.000 0.737 209 K HN 0.331 nan 8.250 nan 0.000 0.458 210 D N 1.277 121.661 120.400 -0.027 0.000 2.301 210 D HA 0.001 4.640 4.640 -0.001 0.000 0.206 210 D C 1.207 177.468 176.300 -0.065 0.000 0.979 210 D CA 0.717 54.681 54.000 -0.058 0.000 0.874 210 D CB 0.186 40.937 40.800 -0.082 0.000 0.968 210 D HN 0.296 nan 8.370 nan 0.000 0.510 211 K N 0.460 120.833 120.400 -0.044 0.000 2.487 211 K HA 0.079 4.398 4.320 -0.001 0.000 0.192 211 K C 0.523 177.113 176.600 -0.016 0.000 1.027 211 K CA -0.118 56.145 56.287 -0.039 0.000 1.054 211 K CB 0.761 33.241 32.500 -0.034 0.000 0.824 211 K HN 0.032 nan 8.250 nan 0.000 0.510 212 I N 1.728 122.297 120.570 -0.002 0.000 2.742 212 I HA -0.108 4.062 4.170 -0.001 0.000 0.287 212 I C 1.523 177.684 176.117 0.074 0.000 1.186 212 I CA 1.331 62.647 61.300 0.026 0.000 1.417 212 I CB -0.312 37.702 38.000 0.023 0.000 1.377 212 I HN 0.586 nan 8.210 nan 0.000 0.556 213 G N 4.925 113.802 108.800 0.127 0.000 2.268 213 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.240 213 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.240 213 G C 1.056 176.154 174.900 0.330 0.000 1.010 213 G CA 0.782 46.087 45.100 0.342 0.000 0.618 213 G HN 0.628 nan 8.290 nan 0.000 0.516 214 T N -0.852 113.785 114.554 0.138 0.000 2.788 214 T HA 0.226 4.575 4.350 -0.001 0.000 0.268 214 T C 2.522 177.258 174.700 0.061 0.000 1.044 214 T CA 2.443 64.623 62.100 0.134 0.000 1.139 214 T CB -0.551 68.330 68.868 0.022 0.000 0.867 214 T HN 1.525 nan 8.240 nan 0.000 0.454 215 A N 0.672 123.411 122.820 -0.135 0.000 1.972 215 A HA 0.037 4.357 4.320 -0.001 0.000 0.219 215 A C 2.102 179.551 177.584 -0.225 0.000 1.169 215 A CA 1.219 53.124 52.037 -0.221 0.000 0.635 215 A CB -1.138 17.674 19.000 -0.313 0.000 0.810 215 A HN 0.641 nan 8.150 nan 0.000 0.446 216 Y N -1.813 118.374 120.300 -0.189 0.000 2.333 216 Y HA -0.184 4.365 4.550 -0.001 0.000 0.290 216 Y C 1.745 177.431 175.900 -0.358 0.000 1.144 216 Y CA 1.506 59.375 58.100 -0.385 0.000 1.228 216 Y CB -0.562 37.424 38.460 -0.790 0.000 0.985 216 Y HN 0.485 nan 8.280 nan 0.000 0.542 217 Y N -1.452 119.003 120.300 0.259 0.000 2.442 217 Y HA 0.252 4.801 4.550 -0.001 0.000 0.250 217 Y C 0.759 176.773 175.900 0.189 0.000 1.113 217 Y CA -1.236 56.995 58.100 0.220 0.000 1.273 217 Y CB 0.223 38.763 38.460 0.133 0.000 1.138 217 Y HN -0.074 nan 8.280 nan 0.000 0.522 218 I N 1.526 122.192 120.570 0.159 0.000 2.496 218 I HA 0.372 4.541 4.170 -0.001 0.000 0.285 218 I C 0.413 176.392 176.117 -0.230 0.000 1.080 218 I CA -0.563 60.719 61.300 -0.029 0.000 1.404 218 I CB 0.573 38.502 38.000 -0.119 0.000 1.403 218 I HN 0.128 nan 8.210 nan 0.000 0.539 219 A N 8.723 131.290 122.820 -0.422 0.000 2.425 219 A HA 0.367 4.686 4.320 -0.001 0.000 0.249 219 A C -1.817 175.219 177.584 -0.914 0.000 1.084 219 A CA -1.144 50.270 52.037 -1.039 0.000 0.781 219 A CB -0.091 18.510 19.000 -0.664 0.000 1.019 219 A HN 0.669 nan 8.150 nan 0.000 0.490 220 P HA -0.205 nan 4.420 nan 0.000 0.216 220 P C 1.304 178.207 177.300 -0.662 0.000 1.150 220 P CA 1.609 64.191 63.100 -0.862 0.000 0.837 220 P CB 0.113 31.216 31.700 -0.993 0.000 0.786 221 E N -0.053 119.810 120.200 -0.562 0.000 2.204 221 E HA -0.089 4.261 4.350 -0.001 0.000 0.194 221 E C 1.778 178.273 176.600 -0.175 0.000 0.989 221 E CA 1.105 57.348 56.400 -0.261 0.000 0.824 221 E CB -1.306 28.284 29.700 -0.183 0.000 0.756 221 E HN 0.091 nan 8.360 nan 0.000 0.477 222 V N 1.943 121.667 119.914 -0.316 0.000 2.427 222 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 222 V C 2.661 178.588 176.094 -0.279 0.000 1.051 222 V CA 1.411 63.483 62.300 -0.379 0.000 1.048 222 V CB -0.563 30.935 31.823 -0.540 0.000 0.666 222 V HN 0.204 nan 8.190 nan 0.000 0.456 223 L N -0.695 120.311 121.223 -0.362 0.000 2.079 223 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 223 L C 2.502 179.225 176.870 -0.244 0.000 1.081 223 L CA 1.455 56.083 54.840 -0.353 0.000 0.752 223 L CB -0.768 40.976 42.059 -0.524 0.000 0.896 223 L HN 0.438 nan 8.230 nan 0.000 0.433 224 H N -1.044 117.978 119.070 -0.080 0.000 2.563 224 H HA 0.168 4.724 4.556 -0.001 0.000 0.264 224 H C 1.797 177.124 175.328 -0.003 0.000 0.957 224 H CA 0.870 56.896 56.048 -0.038 0.000 1.173 224 H CB 0.803 30.540 29.762 -0.042 0.000 1.420 224 H HN 0.431 nan 8.280 nan 0.000 0.551 225 G N 0.226 109.103 108.800 0.128 0.000 2.307 225 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.210 225 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.210 225 G C 0.418 175.407 174.900 0.149 0.000 1.005 225 G CA 0.141 45.324 45.100 0.139 0.000 0.634 225 G HN 0.344 nan 8.290 nan 0.000 0.496 226 T N 2.181 116.801 114.554 0.109 0.000 2.811 226 T HA 0.616 4.966 4.350 -0.001 0.000 0.309 226 T C -0.532 174.217 174.700 0.081 0.000 1.005 226 T CA 0.241 62.360 62.100 0.032 0.000 0.955 226 T CB 0.260 69.130 68.868 0.004 0.000 0.970 226 T HN 0.809 nan 8.240 nan 0.000 0.496 227 Y N 1.014 121.275 120.300 -0.065 0.000 2.615 227 Y HA 0.811 5.361 4.550 -0.001 0.000 0.341 227 Y C -0.761 175.097 175.900 -0.070 0.000 1.089 227 Y CA -1.617 56.435 58.100 -0.080 0.000 1.049 227 Y CB 1.365 39.768 38.460 -0.096 0.000 1.296 227 Y HN 0.528 nan 8.280 nan 0.000 0.470 228 D N -1.260 119.171 120.400 0.052 0.000 2.867 228 D HA 0.158 4.798 4.640 -0.001 0.000 0.308 228 D C 0.745 177.062 176.300 0.029 0.000 1.202 228 D CA -0.350 53.627 54.000 -0.038 0.000 1.035 228 D CB 0.122 40.876 40.800 -0.076 0.000 1.427 228 D HN 0.595 nan 8.370 nan 0.000 0.570 229 E N 0.402 120.538 120.200 -0.108 0.000 2.267 229 E HA -0.240 4.109 4.350 -0.001 0.000 0.197 229 E C 0.990 177.525 176.600 -0.108 0.000 0.998 229 E CA 1.042 57.268 56.400 -0.291 0.000 0.830 229 E CB -0.346 28.843 29.700 -0.852 0.000 0.751 229 E HN 0.348 nan 8.360 nan 0.000 0.491 230 K N 0.906 121.304 120.400 -0.003 0.000 2.360 230 K HA -0.103 4.217 4.320 -0.001 0.000 0.201 230 K C 2.338 179.028 176.600 0.151 0.000 1.046 230 K CA 1.142 57.492 56.287 0.104 0.000 0.940 230 K CB -0.995 31.555 32.500 0.084 0.000 0.748 230 K HN 0.554 nan 8.250 nan 0.000 0.465 231 C N 0.403 119.773 119.300 0.117 0.000 2.419 231 C HA -0.028 4.432 4.460 -0.001 0.000 0.281 231 C C 1.815 176.906 174.990 0.168 0.000 1.336 231 C CA 0.313 59.386 59.018 0.093 0.000 1.770 231 C CB -0.546 27.195 27.740 0.002 0.000 1.929 231 C HN 0.279 nan 8.230 nan 0.000 0.509 232 D N 1.248 121.778 120.400 0.216 0.000 2.224 232 D HA -0.029 4.611 4.640 -0.001 0.000 0.205 232 D C 2.395 178.826 176.300 0.218 0.000 0.965 232 D CA 1.071 55.204 54.000 0.222 0.000 0.852 232 D CB -0.137 40.877 40.800 0.358 0.000 0.947 232 D HN 0.482 nan 8.370 nan 0.000 0.494 233 V N 0.803 120.871 119.914 0.256 0.000 2.358 233 V HA -0.171 3.949 4.120 -0.001 0.000 0.246 233 V C 2.206 178.418 176.094 0.197 0.000 1.047 233 V CA 1.096 63.520 62.300 0.206 0.000 1.035 233 V CB -0.454 31.493 31.823 0.205 0.000 0.658 233 V HN 0.370 nan 8.190 nan 0.000 0.452 234 W N 1.391 122.721 121.300 0.051 0.000 2.315 234 W HA -0.253 4.407 4.660 -0.000 0.000 0.323 234 W C 2.562 179.111 176.519 0.049 0.000 1.233 234 W CA 2.438 59.800 57.345 0.027 0.000 1.267 234 W CB -0.649 28.799 29.460 -0.019 0.000 1.160 234 W HN 0.331 nan 8.180 nan 0.000 0.474 235 S N 0.452 116.368 115.700 0.360 0.000 2.370 235 S HA -0.215 4.255 4.470 -0.001 0.000 0.226 235 S C 1.657 176.335 174.600 0.131 0.000 1.033 235 S CA 2.388 60.747 58.200 0.265 0.000 1.011 235 S CB -0.865 62.433 63.200 0.163 0.000 0.852 235 S HN 0.311 nan 8.310 nan 0.000 0.457 236 T N 1.471 116.076 114.554 0.085 0.000 2.821 236 T HA -0.027 4.322 4.350 -0.001 0.000 0.267 236 T C 2.090 176.814 174.700 0.040 0.000 1.046 236 T CA 1.220 63.356 62.100 0.061 0.000 1.139 236 T CB -0.817 68.093 68.868 0.071 0.000 0.871 236 T HN 0.551 nan 8.240 nan 0.000 0.454 237 G N 1.219 110.003 108.800 -0.028 0.000 2.440 237 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.218 237 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.218 237 G C 1.683 176.512 174.900 -0.118 0.000 1.154 237 G CA 0.919 45.946 45.100 -0.122 0.000 0.767 237 G HN 0.442 nan 8.290 nan 0.000 0.552 238 V N 1.182 121.023 119.914 -0.122 0.000 2.343 238 V HA -0.146 3.974 4.120 -0.001 0.000 0.247 238 V C 2.791 178.983 176.094 0.163 0.000 1.051 238 V CA 1.523 63.806 62.300 -0.029 0.000 1.036 238 V CB -0.393 31.497 31.823 0.113 0.000 0.654 238 V HN 0.401 nan 8.190 nan 0.000 0.451 239 I N -0.405 120.295 120.570 0.218 0.000 2.226 239 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 239 I C 2.433 178.691 176.117 0.234 0.000 1.100 239 I CA 1.430 62.885 61.300 0.258 0.000 1.374 239 I CB -0.419 37.668 38.000 0.144 0.000 1.057 239 I HN 0.325 nan 8.210 nan 0.000 0.413 240 L N 0.288 121.605 121.223 0.158 0.000 2.046 240 L HA -0.271 4.068 4.340 -0.001 0.000 0.208 240 L C 2.480 179.432 176.870 0.135 0.000 1.077 240 L CA 1.898 56.810 54.840 0.120 0.000 0.747 240 L CB -1.044 41.028 42.059 0.023 0.000 0.896 240 L HN 0.214 nan 8.230 nan 0.000 0.432 241 Y N -0.027 120.299 120.300 0.043 0.000 2.165 241 Y HA -0.253 4.296 4.550 -0.001 0.000 0.286 241 Y C 2.333 178.267 175.900 0.057 0.000 1.155 241 Y CA 2.192 60.382 58.100 0.151 0.000 1.164 241 Y CB -0.219 38.235 38.460 -0.009 0.000 0.978 241 Y HN 0.252 nan 8.280 nan 0.000 0.513 242 I N -0.754 119.939 120.570 0.206 0.000 2.353 242 I HA -0.301 3.869 4.170 -0.001 0.000 0.248 242 I C 2.271 178.309 176.117 -0.131 0.000 1.119 242 I CA 0.923 62.223 61.300 0.000 0.000 1.417 242 I CB -0.422 37.589 38.000 0.017 0.000 1.078 242 I HN 0.219 nan 8.210 nan 0.000 0.421 243 L N 0.290 121.493 121.223 -0.034 0.000 2.043 243 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 243 L C 2.334 179.180 176.870 -0.041 0.000 1.075 243 L CA 1.551 56.358 54.840 -0.056 0.000 0.752 243 L CB -0.405 41.759 42.059 0.174 0.000 0.891 243 L HN 0.304 nan 8.230 nan 0.000 0.432 244 L N -1.508 119.628 121.223 -0.146 0.000 2.446 244 L HA 0.002 4.342 4.340 -0.001 0.000 0.219 244 L C 2.195 178.628 176.870 -0.728 0.000 1.116 244 L CA 0.806 55.448 54.840 -0.330 0.000 0.844 244 L CB -0.067 41.793 42.059 -0.331 0.000 0.970 244 L HN 0.330 nan 8.230 nan 0.000 0.457 245 S N -2.095 113.145 115.700 -0.767 0.000 2.628 245 S HA 0.227 4.697 4.470 -0.001 0.000 0.246 245 S C 1.476 175.804 174.600 -0.453 0.000 1.062 245 S CA 0.486 58.178 58.200 -0.846 0.000 1.028 245 S CB 1.037 63.555 63.200 -1.135 0.000 0.985 245 S HN 0.354 nan 8.310 nan 0.000 0.551 246 G N 0.613 109.199 108.800 -0.357 0.000 2.162 246 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.260 246 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.260 246 G C 0.114 174.839 174.900 -0.292 0.000 0.976 246 G CA 0.131 45.054 45.100 -0.295 0.000 0.655 246 G HN 0.821 nan 8.290 nan 0.000 0.533 247 C N 0.414 119.561 119.300 -0.255 0.000 2.626 247 C HA 0.678 5.137 4.460 -0.001 0.000 0.310 247 C C -2.313 172.566 174.990 -0.185 0.000 1.191 247 C CA -1.564 57.313 59.018 -0.236 0.000 1.517 247 C CB 2.192 29.894 27.740 -0.063 0.000 2.102 247 C HN 0.250 nan 8.230 nan 0.000 0.479 248 P HA 0.183 nan 4.420 nan 0.000 0.271 248 P C -1.842 175.237 177.300 -0.368 0.000 1.216 248 P CA -0.839 62.033 63.100 -0.380 0.000 0.771 248 P CB 0.356 31.773 31.700 -0.471 0.000 0.864 249 P HA -0.062 nan 4.420 nan 0.000 0.219 249 P C -0.276 176.393 177.300 -1.051 0.000 1.150 249 P CA 1.334 63.575 63.100 -1.431 0.000 0.814 249 P CB 0.104 30.461 31.700 -2.238 0.000 0.787 250 F N 0.366 120.189 119.950 -0.211 0.000 2.347 250 F HA 0.475 5.002 4.527 -0.001 0.000 0.366 250 F C 0.655 176.483 175.800 0.046 0.000 1.107 250 F CA -0.990 56.980 58.000 -0.051 0.000 1.058 250 F CB 0.369 39.368 39.000 -0.003 0.000 1.236 250 F HN -0.194 nan 8.300 nan 0.000 0.456 251 N N 1.198 119.999 118.700 0.169 0.000 2.453 251 N HA 0.872 5.612 4.740 -0.001 0.000 0.290 251 N C -0.461 175.141 175.510 0.153 0.000 1.250 251 N CA -0.512 52.660 53.050 0.203 0.000 0.815 251 N CB 2.402 40.966 38.487 0.130 0.000 1.381 251 N HN 0.772 nan 8.380 nan 0.000 0.510 252 G N -1.442 107.457 108.800 0.165 0.000 2.328 252 G HA2 0.470 4.429 3.960 -0.001 0.000 0.295 252 G HA3 0.470 4.429 3.960 -0.001 0.000 0.295 252 G C -0.513 174.464 174.900 0.128 0.000 1.413 252 G CA 0.071 45.238 45.100 0.113 0.000 0.817 252 G HN 0.568 nan 8.290 nan 0.000 0.546 253 A N -0.486 122.403 122.820 0.114 0.000 2.167 253 A HA 0.432 4.751 4.320 -0.001 0.000 0.214 253 A C 0.947 178.608 177.584 0.127 0.000 1.151 253 A CA 1.911 54.025 52.037 0.129 0.000 0.735 253 A CB -0.692 18.387 19.000 0.132 0.000 0.802 253 A HN 1.771 nan 8.150 nan 0.000 0.467 254 N N -3.152 115.611 118.700 0.104 0.000 3.116 254 N HA 0.091 4.831 4.740 -0.001 0.000 0.244 254 N C 0.113 175.648 175.510 0.041 0.000 1.485 254 N CA -0.090 53.013 53.050 0.090 0.000 0.884 254 N CB 0.204 38.765 38.487 0.123 0.000 1.415 254 N HN -0.029 nan 8.380 nan 0.000 0.524 255 E N -0.715 119.500 120.200 0.025 0.000 2.049 255 E HA -0.317 4.033 4.350 -0.001 0.000 0.198 255 E C 0.999 177.607 176.600 0.014 0.000 1.007 255 E CA 1.608 57.993 56.400 -0.024 0.000 0.809 255 E CB -0.236 29.462 29.700 -0.004 0.000 0.749 255 E HN 0.567 nan 8.360 nan 0.000 0.450 256 Y N 1.872 122.152 120.300 -0.033 0.000 2.128 256 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 256 Y C 1.873 177.765 175.900 -0.014 0.000 1.154 256 Y CA 2.201 60.287 58.100 -0.024 0.000 1.149 256 Y CB -0.345 38.110 38.460 -0.007 0.000 0.976 256 Y HN 0.083 nan 8.280 nan 0.000 0.505 257 D N 0.291 120.636 120.400 -0.092 0.000 2.117 257 D HA -0.194 4.446 4.640 -0.001 0.000 0.197 257 D C 2.301 178.519 176.300 -0.136 0.000 0.987 257 D CA 1.902 55.811 54.000 -0.152 0.000 0.829 257 D CB -0.341 40.470 40.800 0.018 0.000 0.961 257 D HN 0.482 nan 8.370 nan 0.000 0.460 258 I N 0.456 120.972 120.570 -0.090 0.000 2.163 258 I HA -0.230 3.940 4.170 -0.001 0.000 0.240 258 I C 2.429 178.476 176.117 -0.116 0.000 1.081 258 I CA 0.681 61.937 61.300 -0.073 0.000 1.353 258 I CB -0.184 37.721 38.000 -0.159 0.000 1.054 258 I HN -0.031 nan 8.210 nan 0.000 0.407 259 L N 0.396 121.517 121.223 -0.169 0.000 2.079 259 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 259 L C 2.553 179.292 176.870 -0.219 0.000 1.081 259 L CA 1.478 56.205 54.840 -0.190 0.000 0.752 259 L CB -0.619 41.348 42.059 -0.154 0.000 0.896 259 L HN 0.212 nan 8.230 nan 0.000 0.433 260 K N 0.095 120.315 120.400 -0.301 0.000 2.063 260 K HA -0.188 4.132 4.320 -0.001 0.000 0.208 260 K C 2.191 178.712 176.600 -0.132 0.000 1.048 260 K CA 1.396 57.520 56.287 -0.272 0.000 0.928 260 K CB 0.000 32.263 32.500 -0.395 0.000 0.713 260 K HN 0.257 nan 8.250 nan 0.000 0.442 261 K N 0.336 120.689 120.400 -0.078 0.000 2.062 261 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 261 K C 2.094 178.681 176.600 -0.022 0.000 1.051 261 K CA 1.040 57.353 56.287 0.043 0.000 0.941 261 K CB -0.113 32.484 32.500 0.161 0.000 0.719 261 K HN -0.039 nan 8.250 nan 0.000 0.440 262 V N 2.114 121.905 119.914 -0.204 0.000 2.287 262 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 262 V C 2.461 178.368 176.094 -0.311 0.000 1.053 262 V CA 1.812 63.795 62.300 -0.529 0.000 1.027 262 V CB -0.405 31.172 31.823 -0.410 0.000 0.646 262 V HN 0.385 nan 8.190 nan 0.000 0.447 263 E N 0.377 120.470 120.200 -0.179 0.000 2.110 263 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 263 E C 2.248 178.913 176.600 0.109 0.000 0.988 263 E CA 1.361 57.733 56.400 -0.047 0.000 0.804 263 E CB -0.035 29.632 29.700 -0.056 0.000 0.745 263 E HN 0.600 nan 8.360 nan 0.000 0.458 264 K N -1.090 119.330 120.400 0.032 0.000 2.155 264 K HA -0.047 4.273 4.320 -0.001 0.000 0.203 264 K C 1.386 178.011 176.600 0.042 0.000 1.052 264 K CA 0.791 57.083 56.287 0.008 0.000 0.948 264 K CB -0.039 32.468 32.500 0.012 0.000 0.728 264 K HN 0.296 nan 8.250 nan 0.000 0.448 265 G N 1.628 110.538 108.800 0.184 0.000 2.162 265 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.260 265 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.260 265 G C -0.343 174.922 174.900 0.608 0.000 0.976 265 G CA 0.273 45.636 45.100 0.438 0.000 0.655 265 G HN 0.249 nan 8.290 nan 0.000 0.533 266 K N -0.092 120.562 120.400 0.424 0.000 2.172 266 K HA 0.662 4.982 4.320 -0.001 0.000 0.276 266 K C -0.136 176.654 176.600 0.316 0.000 1.013 266 K CA -0.613 55.835 56.287 0.267 0.000 0.913 266 K CB 0.910 33.450 32.500 0.066 0.000 1.055 266 K HN 0.587 nan 8.250 nan 0.000 0.461 267 Y N -2.005 118.242 120.300 -0.087 0.000 2.638 267 Y HA 0.593 5.142 4.550 -0.001 0.000 0.335 267 Y C -0.841 174.813 175.900 -0.409 0.000 1.155 267 Y CA -1.243 56.623 58.100 -0.390 0.000 1.046 267 Y CB 1.356 39.307 38.460 -0.849 0.000 1.303 267 Y HN 0.586 nan 8.280 nan 0.000 0.460 268 T N -1.649 112.657 114.554 -0.413 0.000 2.883 268 T HA 0.579 4.929 4.350 -0.001 0.000 0.296 268 T C -1.182 173.219 174.700 -0.498 0.000 1.117 268 T CA -0.741 61.083 62.100 -0.460 0.000 1.006 268 T CB 1.436 70.177 68.868 -0.211 0.000 1.191 268 T HN 0.582 nan 8.240 nan 0.000 0.508 269 F N 0.566 120.346 119.950 -0.283 0.000 2.983 269 F HA 0.387 4.914 4.527 0.000 0.000 0.307 269 F C 1.706 177.404 175.800 -0.169 0.000 1.218 269 F CA -0.659 56.976 58.000 -0.608 0.000 1.323 269 F CB 0.142 38.654 39.000 -0.813 0.000 0.989 269 F HN 0.676 nan 8.300 nan 0.000 0.509 270 E N 0.289 120.555 120.200 0.110 0.000 2.140 270 E HA 0.057 4.407 4.350 -0.001 0.000 0.191 270 E C 0.773 177.494 176.600 0.202 0.000 0.973 270 E CA 0.050 56.527 56.400 0.129 0.000 0.829 270 E CB 0.326 30.064 29.700 0.062 0.000 0.781 270 E HN 0.345 nan 8.360 nan 0.000 0.466 271 L N 2.404 123.804 121.223 0.294 0.000 2.593 271 L HA -0.100 4.240 4.340 -0.001 0.000 0.287 271 L C -1.521 175.453 176.870 0.174 0.000 1.243 271 L CA -0.805 54.166 54.840 0.220 0.000 0.890 271 L CB -0.029 42.157 42.059 0.212 0.000 1.134 271 L HN -0.053 nan 8.230 nan 0.000 0.502 272 P HA -0.261 nan 4.420 nan 0.000 0.216 272 P C 1.259 178.564 177.300 0.007 0.000 1.154 272 P CA 1.253 64.376 63.100 0.040 0.000 0.865 272 P CB -0.058 31.645 31.700 0.006 0.000 0.789 273 Q N -1.543 118.207 119.800 -0.083 0.000 2.439 273 Q HA -0.166 4.173 4.340 -0.001 0.000 0.211 273 Q C 1.610 177.462 176.000 -0.245 0.000 0.978 273 Q CA 1.306 56.992 55.803 -0.195 0.000 0.897 273 Q CB -1.328 27.226 28.738 -0.306 0.000 0.956 273 Q HN 0.425 nan 8.270 nan 0.000 0.483 274 W N 2.810 124.072 121.300 -0.064 0.000 2.595 274 W HA -0.027 4.632 4.660 -0.001 0.000 0.257 274 W C 2.254 178.728 176.519 -0.075 0.000 1.267 274 W CA 0.861 58.160 57.345 -0.077 0.000 1.300 274 W CB 0.283 29.733 29.460 -0.015 0.000 1.120 274 W HN 0.254 nan 8.180 nan 0.000 0.618 275 K N 0.945 121.428 120.400 0.139 0.000 2.147 275 K HA -0.137 4.183 4.320 -0.001 0.000 0.205 275 K C 1.343 177.965 176.600 0.038 0.000 1.049 275 K CA 1.303 57.634 56.287 0.074 0.000 0.936 275 K CB -0.538 31.990 32.500 0.046 0.000 0.722 275 K HN 0.114 nan 8.250 nan 0.000 0.446 276 K N 1.105 121.509 120.400 0.007 0.000 2.439 276 K HA 0.046 4.366 4.320 -0.001 0.000 0.197 276 K C 0.071 176.670 176.600 -0.003 0.000 1.041 276 K CA 0.263 56.541 56.287 -0.013 0.000 0.970 276 K CB 0.214 32.681 32.500 -0.055 0.000 0.773 276 K HN -0.014 nan 8.250 nan 0.000 0.479 277 V N 1.808 121.736 119.914 0.024 0.000 2.532 277 V HA 0.081 4.201 4.120 -0.001 0.000 0.295 277 V C 0.360 176.461 176.094 0.012 0.000 1.041 277 V CA -1.038 61.276 62.300 0.024 0.000 0.926 277 V CB 1.628 33.523 31.823 0.120 0.000 0.992 277 V HN 0.218 nan 8.190 nan 0.000 0.457 278 S N 2.011 117.711 115.700 0.000 0.000 2.579 278 S HA 0.097 4.567 4.470 -0.001 0.000 0.275 278 S C 0.896 175.469 174.600 -0.045 0.000 1.345 278 S CA -0.007 58.215 58.200 0.036 0.000 1.031 278 S CB 1.009 64.298 63.200 0.149 0.000 0.892 278 S HN 0.779 nan 8.310 nan 0.000 0.529 279 E N 1.551 121.743 120.200 -0.014 0.000 2.150 279 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 279 E C 2.158 178.728 176.600 -0.050 0.000 0.985 279 E CA 1.613 57.971 56.400 -0.069 0.000 0.814 279 E CB -0.488 29.198 29.700 -0.024 0.000 0.752 279 E HN 0.836 nan 8.360 nan 0.000 0.466 280 S N -0.144 115.602 115.700 0.075 0.000 2.368 280 S HA -0.117 4.353 4.470 -0.001 0.000 0.225 280 S C 2.263 176.873 174.600 0.017 0.000 1.030 280 S CA 1.067 59.389 58.200 0.203 0.000 0.999 280 S CB -0.570 62.879 63.200 0.414 0.000 0.844 280 S HN 0.313 nan 8.310 nan 0.000 0.459 281 A N 2.468 125.096 122.820 -0.320 0.000 1.883 281 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 281 A C 2.280 179.479 177.584 -0.641 0.000 1.186 281 A CA 1.706 53.144 52.037 -0.999 0.000 0.624 281 A CB -0.686 17.632 19.000 -1.136 0.000 0.822 281 A HN 0.611 nan 8.150 nan 0.000 0.444 282 K N -0.753 119.323 120.400 -0.540 0.000 2.147 282 K HA -0.182 4.137 4.320 -0.001 0.000 0.205 282 K C 1.773 178.130 176.600 -0.406 0.000 1.049 282 K CA 1.527 57.361 56.287 -0.754 0.000 0.936 282 K CB -0.209 31.632 32.500 -1.098 0.000 0.722 282 K HN 0.633 nan 8.250 nan 0.000 0.446 283 D N 0.750 121.015 120.400 -0.224 0.000 2.117 283 D HA -0.160 4.480 4.640 -0.001 0.000 0.198 283 D C 1.818 178.075 176.300 -0.071 0.000 0.982 283 D CA 0.554 54.529 54.000 -0.042 0.000 0.828 283 D CB 0.086 40.955 40.800 0.115 0.000 0.967 283 D HN -0.020 nan 8.370 nan 0.000 0.464 284 L N 0.525 121.549 121.223 -0.332 0.000 2.017 284 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 284 L C 2.095 178.816 176.870 -0.248 0.000 1.073 284 L CA 1.573 56.084 54.840 -0.549 0.000 0.745 284 L CB -0.679 40.895 42.059 -0.808 0.000 0.894 284 L HN 0.224 nan 8.230 nan 0.000 0.432 285 I N -0.747 119.688 120.570 -0.224 0.000 2.208 285 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 285 I C 2.669 178.794 176.117 0.013 0.000 1.097 285 I CA 1.292 62.538 61.300 -0.090 0.000 1.363 285 I CB -0.372 37.650 38.000 0.037 0.000 1.051 285 I HN 0.276 nan 8.210 nan 0.000 0.413 286 R N 0.845 121.422 120.500 0.129 0.000 2.091 286 R HA -0.197 4.143 4.340 -0.001 0.000 0.238 286 R C 2.282 178.662 176.300 0.133 0.000 1.136 286 R CA 1.497 57.728 56.100 0.218 0.000 0.959 286 R CB -0.264 30.157 30.300 0.202 0.000 0.856 286 R HN 0.397 nan 8.270 nan 0.000 0.437 287 K N -0.040 120.405 120.400 0.076 0.000 2.103 287 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 287 K C 2.077 178.723 176.600 0.076 0.000 1.052 287 K CA 1.236 57.576 56.287 0.089 0.000 0.945 287 K CB 0.017 32.573 32.500 0.093 0.000 0.722 287 K HN 0.139 nan 8.250 nan 0.000 0.443 288 M N 0.358 119.965 119.600 0.012 0.000 2.254 288 M HA -0.048 4.432 4.480 -0.001 0.000 0.265 288 M C 1.138 177.402 176.300 -0.059 0.000 1.066 288 M CA 1.181 56.479 55.300 -0.002 0.000 1.123 288 M CB 0.152 32.720 32.600 -0.054 0.000 1.388 288 M HN 0.044 nan 8.290 nan 0.000 0.425 289 L N 0.141 121.255 121.223 -0.183 0.000 2.848 289 L HA 0.166 4.505 4.340 -0.001 0.000 0.240 289 L C 0.022 176.962 176.870 0.116 0.000 1.232 289 L CA -0.397 54.166 54.840 -0.462 0.000 1.031 289 L CB -0.533 40.994 42.059 -0.887 0.000 1.338 289 L HN 0.016 nan 8.230 nan 0.000 0.509 290 T N -0.922 113.789 114.554 0.262 0.000 2.870 290 T HA -0.030 4.319 4.350 -0.001 0.000 0.300 290 T C 0.784 175.772 174.700 0.479 0.000 0.989 290 T CA 0.138 62.446 62.100 0.346 0.000 1.139 290 T CB 1.147 70.156 68.868 0.236 0.000 0.920 290 T HN 0.161 nan 8.240 nan 0.000 0.537 291 Y N 3.975 124.482 120.300 0.347 0.000 2.109 291 Y HA -0.009 4.540 4.550 -0.001 0.000 0.285 291 Y C 1.233 177.207 175.900 0.124 0.000 1.131 291 Y CA 1.164 59.419 58.100 0.259 0.000 1.121 291 Y CB 0.158 38.724 38.460 0.177 0.000 0.987 291 Y HN 0.352 nan 8.280 nan 0.000 0.495 292 V N 3.408 123.485 119.914 0.273 0.000 2.439 292 V HA 0.008 4.128 4.120 -0.001 0.000 0.271 292 V C -1.525 174.626 176.094 0.095 0.000 1.040 292 V CA -0.862 61.528 62.300 0.150 0.000 1.002 292 V CB 0.800 32.721 31.823 0.162 0.000 1.000 292 V HN 0.253 nan 8.190 nan 0.000 0.477 293 P HA -0.146 nan 4.420 nan 0.000 0.218 293 P C 1.813 179.152 177.300 0.065 0.000 1.148 293 P CA 1.550 64.678 63.100 0.047 0.000 0.822 293 P CB 0.130 31.834 31.700 0.007 0.000 0.784 294 S N -1.597 114.136 115.700 0.055 0.000 2.423 294 S HA -0.100 4.369 4.470 -0.001 0.000 0.231 294 S C 1.773 176.415 174.600 0.071 0.000 1.014 294 S CA 1.101 59.334 58.200 0.055 0.000 0.965 294 S CB -1.203 62.023 63.200 0.042 0.000 0.785 294 S HN 0.106 nan 8.310 nan 0.000 0.495 295 M N 0.418 120.071 119.600 0.088 0.000 2.541 295 M HA 0.220 4.700 4.480 -0.001 0.000 0.252 295 M C 1.178 177.548 176.300 0.117 0.000 1.125 295 M CA 0.062 55.422 55.300 0.100 0.000 1.091 295 M CB 0.061 32.727 32.600 0.109 0.000 1.420 295 M HN 0.201 nan 8.290 nan 0.000 0.486 296 R N 1.865 122.441 120.500 0.127 0.000 2.490 296 R HA 0.295 4.634 4.340 -0.001 0.000 0.280 296 R C -0.382 175.995 176.300 0.128 0.000 1.077 296 R CA -0.206 55.981 56.100 0.145 0.000 1.065 296 R CB 0.716 31.118 30.300 0.171 0.000 1.003 296 R HN 0.180 nan 8.270 nan 0.000 0.470 297 I N 3.106 123.754 120.570 0.129 0.000 2.752 297 I HA -0.062 4.108 4.170 -0.001 0.000 0.287 297 I C 0.351 176.548 176.117 0.133 0.000 1.188 297 I CA 0.401 61.776 61.300 0.126 0.000 1.427 297 I CB 0.852 38.928 38.000 0.128 0.000 1.365 297 I HN 0.840 nan 8.210 nan 0.000 0.585 298 S N 5.721 121.499 115.700 0.130 0.000 2.614 298 S HA 0.342 4.811 4.470 -0.001 0.000 0.265 298 S C 1.060 175.754 174.600 0.155 0.000 1.303 298 S CA -0.161 58.128 58.200 0.148 0.000 1.000 298 S CB 1.598 64.877 63.200 0.132 0.000 0.935 298 S HN 0.801 nan 8.310 nan 0.000 0.551 299 A N 1.373 124.302 122.820 0.182 0.000 1.902 299 A HA -0.075 4.245 4.320 -0.001 0.000 0.217 299 A C 2.236 179.888 177.584 0.113 0.000 1.181 299 A CA 1.761 53.879 52.037 0.134 0.000 0.623 299 A CB -0.916 18.131 19.000 0.078 0.000 0.818 299 A HN 0.879 nan 8.150 nan 0.000 0.443 300 R N 0.406 120.975 120.500 0.115 0.000 2.075 300 R HA -0.107 4.232 4.340 -0.001 0.000 0.232 300 R C 1.234 177.598 176.300 0.106 0.000 1.126 300 R CA 2.046 58.206 56.100 0.100 0.000 0.963 300 R CB -0.602 29.754 30.300 0.094 0.000 0.858 300 R HN 0.463 nan 8.270 nan 0.000 0.435 301 D N 0.001 120.470 120.400 0.115 0.000 2.183 301 D HA -0.026 4.614 4.640 -0.001 0.000 0.203 301 D C 1.648 178.042 176.300 0.158 0.000 0.969 301 D CA 1.436 55.510 54.000 0.124 0.000 0.842 301 D CB -0.300 40.572 40.800 0.119 0.000 0.957 301 D HN 0.363 nan 8.370 nan 0.000 0.484 302 A N 0.718 123.631 122.820 0.155 0.000 1.978 302 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 302 A C 2.308 180.008 177.584 0.193 0.000 1.170 302 A CA 0.849 52.989 52.037 0.171 0.000 0.636 302 A CB -0.748 18.331 19.000 0.132 0.000 0.810 302 A HN 0.218 nan 8.150 nan 0.000 0.448 303 L N -0.673 120.641 121.223 0.152 0.000 2.131 303 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 303 L C 1.317 178.269 176.870 0.136 0.000 1.092 303 L CA 1.231 56.152 54.840 0.135 0.000 0.759 303 L CB -0.338 41.783 42.059 0.104 0.000 0.903 303 L HN 0.273 nan 8.230 nan 0.000 0.435 304 D N -2.132 118.350 120.400 0.137 0.000 2.340 304 D HA -0.051 4.589 4.640 -0.001 0.000 0.220 304 D C 0.788 177.170 176.300 0.136 0.000 1.039 304 D CA 0.270 54.337 54.000 0.112 0.000 0.866 304 D CB -0.130 40.721 40.800 0.084 0.000 0.913 304 D HN 0.223 nan 8.370 nan 0.000 0.523 305 H N 1.426 120.564 119.070 0.113 0.000 2.871 305 H HA -0.036 4.520 4.556 -0.000 0.000 0.355 305 H C 1.327 176.746 175.328 0.152 0.000 1.092 305 H CA 0.660 56.791 56.048 0.138 0.000 1.420 305 H CB 1.079 30.947 29.762 0.178 0.000 1.400 305 H HN 0.077 nan 8.280 nan 0.000 0.604 306 E N 3.656 123.745 120.200 -0.184 0.000 2.086 306 E HA -0.265 4.085 4.350 -0.001 0.000 0.200 306 E C 1.791 178.575 176.600 0.307 0.000 1.012 306 E CA 1.824 58.237 56.400 0.022 0.000 0.812 306 E CB -0.251 29.397 29.700 -0.086 0.000 0.743 306 E HN 0.767 nan 8.360 nan 0.000 0.453 307 W N 1.105 122.668 121.300 0.438 0.000 2.335 307 W HA -0.227 4.432 4.660 -0.001 0.000 0.311 307 W C 1.941 178.645 176.519 0.309 0.000 1.213 307 W CA 1.585 59.157 57.345 0.378 0.000 1.274 307 W CB -0.267 29.327 29.460 0.223 0.000 1.148 307 W HN 0.147 nan 8.180 nan 0.000 0.498 308 I N 0.412 121.147 120.570 0.275 0.000 2.202 308 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 308 I C 2.395 178.494 176.117 -0.029 0.000 1.091 308 I CA 1.494 62.800 61.300 0.010 0.000 1.368 308 I CB -1.582 36.507 38.000 0.149 0.000 1.058 308 I HN 0.139 nan 8.210 nan 0.000 0.410 309 Q N 0.203 120.032 119.800 0.048 0.000 2.084 309 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 309 Q C 2.238 178.207 176.000 -0.052 0.000 0.978 309 Q CA 1.839 57.644 55.803 0.003 0.000 0.844 309 Q CB -0.644 28.106 28.738 0.020 0.000 0.898 309 Q HN 0.479 nan 8.270 nan 0.000 0.426 310 T N -0.152 114.372 114.554 -0.050 0.000 2.809 310 T HA -0.077 4.272 4.350 -0.001 0.000 0.260 310 T C 1.372 175.876 174.700 -0.328 0.000 1.039 310 T CA 1.006 63.002 62.100 -0.174 0.000 1.141 310 T CB -0.262 68.506 68.868 -0.166 0.000 0.869 310 T HN 0.278 nan 8.240 nan 0.000 0.437 311 Y N 1.523 121.631 120.300 -0.320 0.000 2.482 311 Y HA 0.126 4.676 4.550 -0.001 0.000 0.270 311 Y C 2.111 177.806 175.900 -0.342 0.000 1.152 311 Y CA 0.264 58.128 58.100 -0.392 0.000 1.292 311 Y CB 0.039 38.087 38.460 -0.686 0.000 1.070 311 Y HN 0.194 nan 8.280 nan 0.000 0.528 312 T N -1.883 112.566 114.554 -0.176 0.000 3.260 312 T HA 0.269 4.618 4.350 -0.001 0.000 0.254 312 T C -0.021 174.616 174.700 -0.106 0.000 0.951 312 T CA -0.442 61.576 62.100 -0.137 0.000 0.918 312 T CB -0.269 68.528 68.868 -0.117 0.000 1.098 312 T HN -0.190 nan 8.240 nan 0.000 0.563 313 K N 0.963 121.290 120.400 -0.121 0.000 2.328 313 K HA 0.432 4.752 4.320 -0.001 0.000 0.246 313 K C 0.631 177.173 176.600 -0.097 0.000 0.955 313 K CA -0.834 55.392 56.287 -0.102 0.000 0.817 313 K CB 2.117 34.549 32.500 -0.113 0.000 1.208 313 K HN -0.053 nan 8.250 nan 0.000 0.432 314 E N 0.940 121.095 120.200 -0.075 0.000 2.047 314 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 314 E C 1.503 178.063 176.600 -0.067 0.000 0.987 314 E CA 1.397 57.759 56.400 -0.063 0.000 0.799 314 E CB 0.294 29.965 29.700 -0.049 0.000 0.752 314 E HN 0.453 nan 8.360 nan 0.000 0.449 315 Q N 0.722 120.480 119.800 -0.070 0.000 2.311 315 Q HA -0.020 4.320 4.340 -0.001 0.000 0.203 315 Q C 1.890 177.841 176.000 -0.081 0.000 0.954 315 Q CA 0.301 56.064 55.803 -0.067 0.000 0.885 315 Q CB -0.266 28.436 28.738 -0.061 0.000 0.963 315 Q HN 0.176 nan 8.270 nan 0.000 0.471 316 I N -0.087 120.415 120.570 -0.112 0.000 2.454 316 I HA -0.200 3.970 4.170 -0.001 0.000 0.254 316 I C 2.042 178.097 176.117 -0.103 0.000 1.156 316 I CA 1.160 62.373 61.300 -0.145 0.000 1.433 316 I CB -0.565 37.283 38.000 -0.254 0.000 1.082 316 I HN 0.207 nan 8.210 nan 0.000 0.432 317 S N -0.254 115.400 115.700 -0.078 0.000 2.400 317 S HA -0.152 4.318 4.470 -0.001 0.000 0.232 317 S C 2.159 176.736 174.600 -0.039 0.000 1.025 317 S CA 1.686 59.854 58.200 -0.052 0.000 0.993 317 S CB -0.688 62.481 63.200 -0.051 0.000 0.808 317 S HN 0.481 nan 8.310 nan 0.000 0.478 318 V N 0.351 120.240 119.914 -0.042 0.000 3.141 318 V HA 0.076 4.196 4.120 -0.001 0.000 0.265 318 V C 0.666 176.744 176.094 -0.027 0.000 1.126 318 V CA 1.557 63.838 62.300 -0.032 0.000 1.141 318 V CB -0.934 30.870 31.823 -0.032 0.000 0.743 318 V HN 0.672 nan 8.190 nan 0.000 0.492 319 D N 0.359 120.741 120.400 -0.030 0.000 2.720 319 D HA 0.355 4.995 4.640 -0.001 0.000 0.285 319 D C -0.067 176.232 176.300 -0.001 0.000 1.359 319 D CA 0.079 54.067 54.000 -0.019 0.000 0.818 319 D CB 0.542 41.325 40.800 -0.028 0.000 1.108 319 D HN 0.516 nan 8.370 nan 0.000 0.474 320 V N -1.870 118.049 119.914 0.008 0.000 2.540 320 V HA 0.784 4.904 4.120 -0.001 0.000 0.302 320 V C -2.596 173.510 176.094 0.019 0.000 1.035 320 V CA -1.776 60.550 62.300 0.044 0.000 0.873 320 V CB 1.729 33.604 31.823 0.087 0.000 0.992 320 V HN -0.012 nan 8.190 nan 0.000 0.428 321 P HA 0.342 nan 4.420 nan 0.000 0.276 321 P C -0.198 177.096 177.300 -0.011 0.000 1.244 321 P CA -0.134 62.968 63.100 0.002 0.000 0.801 321 P CB 1.547 33.249 31.700 0.004 0.000 1.006 322 S N 0.482 116.175 115.700 -0.012 0.000 2.523 322 S HA 0.260 4.729 4.470 -0.001 0.000 0.275 322 S C 0.333 174.929 174.600 -0.008 0.000 1.281 322 S CA -0.706 57.489 58.200 -0.009 0.000 1.050 322 S CB -0.548 62.653 63.200 0.002 0.000 0.937 322 S HN 0.290 nan 8.310 nan 0.000 0.492 323 L N 5.378 126.606 121.223 0.008 0.000 2.399 323 L HA 0.254 4.594 4.340 -0.001 0.000 0.257 323 L C 0.577 177.441 176.870 -0.009 0.000 1.236 323 L CA -0.531 54.302 54.840 -0.011 0.000 1.144 323 L CB -0.037 42.020 42.059 -0.003 0.000 1.379 323 L HN 0.620 nan 8.230 nan 0.000 0.414 324 D N 0.419 120.801 120.400 -0.029 0.000 2.117 324 D HA -0.188 4.452 4.640 -0.001 0.000 0.198 324 D C 1.806 178.064 176.300 -0.071 0.000 0.982 324 D CA 1.157 55.134 54.000 -0.039 0.000 0.828 324 D CB 0.121 40.899 40.800 -0.037 0.000 0.967 324 D HN 0.441 nan 8.370 nan 0.000 0.464 325 N N 0.445 119.092 118.700 -0.088 0.000 2.244 325 N HA -0.120 4.620 4.740 -0.001 0.000 0.183 325 N C 1.646 177.066 175.510 -0.149 0.000 1.016 325 N CA 1.029 54.012 53.050 -0.111 0.000 0.866 325 N CB 0.189 38.607 38.487 -0.115 0.000 0.980 325 N HN 0.054 nan 8.380 nan 0.000 0.430 326 A N 1.620 124.337 122.820 -0.171 0.000 1.898 326 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 326 A C 2.194 179.649 177.584 -0.215 0.000 1.181 326 A CA 0.687 52.592 52.037 -0.219 0.000 0.620 326 A CB -0.455 18.418 19.000 -0.211 0.000 0.819 326 A HN 0.252 nan 8.150 nan 0.000 0.442 327 I N -0.701 119.767 120.570 -0.170 0.000 2.208 327 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 327 I C 2.451 178.469 176.117 -0.165 0.000 1.097 327 I CA 1.284 62.467 61.300 -0.196 0.000 1.363 327 I CB -0.963 36.965 38.000 -0.119 0.000 1.051 327 I HN 0.310 nan 8.210 nan 0.000 0.413 328 L N 1.166 122.310 121.223 -0.130 0.000 2.027 328 L HA -0.176 4.164 4.340 -0.001 0.000 0.206 328 L C 2.027 178.829 176.870 -0.113 0.000 1.074 328 L CA 1.850 56.623 54.840 -0.113 0.000 0.745 328 L CB -0.806 41.195 42.059 -0.097 0.000 0.898 328 L HN 0.190 nan 8.230 nan 0.000 0.433 329 N N -0.765 117.861 118.700 -0.124 0.000 2.270 329 N HA -0.123 4.617 4.740 -0.001 0.000 0.181 329 N C 1.900 177.364 175.510 -0.076 0.000 1.016 329 N CA 1.278 54.266 53.050 -0.103 0.000 0.870 329 N CB -0.249 38.159 38.487 -0.132 0.000 0.979 329 N HN 0.414 nan 8.380 nan 0.000 0.431 330 I N 0.469 120.956 120.570 -0.137 0.000 2.353 330 I HA -0.160 4.009 4.170 -0.001 0.000 0.248 330 I C 2.196 178.293 176.117 -0.034 0.000 1.119 330 I CA 0.810 62.042 61.300 -0.115 0.000 1.417 330 I CB 0.111 37.901 38.000 -0.350 0.000 1.078 330 I HN 0.064 nan 8.210 nan 0.000 0.421 331 R N 0.138 120.583 120.500 -0.091 0.000 2.083 331 R HA -0.273 4.066 4.340 -0.001 0.000 0.237 331 R C 2.325 178.596 176.300 -0.048 0.000 1.137 331 R CA 2.168 58.223 56.100 -0.076 0.000 0.951 331 R CB -0.380 29.857 30.300 -0.104 0.000 0.851 331 R HN 0.508 nan 8.270 nan 0.000 0.434 332 Q N -0.364 119.411 119.800 -0.043 0.000 2.084 332 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 332 Q C 1.888 177.935 176.000 0.078 0.000 0.978 332 Q CA 1.591 57.376 55.803 -0.031 0.000 0.844 332 Q CB -0.160 28.556 28.738 -0.036 0.000 0.898 332 Q HN 0.254 nan 8.270 nan 0.000 0.426 333 F N 1.293 121.219 119.950 -0.040 0.000 2.069 333 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 333 F C 2.390 178.217 175.800 0.045 0.000 1.113 333 F CA 2.148 60.144 58.000 -0.008 0.000 1.214 333 F CB -0.517 38.464 39.000 -0.032 0.000 0.978 333 F HN 0.156 nan 8.300 nan 0.000 0.474 334 Q N 0.353 120.159 119.800 0.010 0.000 2.050 334 Q HA -0.020 4.320 4.340 -0.001 0.000 0.202 334 Q C 2.445 178.410 176.000 -0.058 0.000 0.980 334 Q CA 2.103 57.875 55.803 -0.051 0.000 0.840 334 Q CB -1.189 27.599 28.738 0.083 0.000 0.898 334 Q HN 0.466 nan 8.270 nan 0.000 0.424 335 G N -0.931 107.870 108.800 0.002 0.000 2.446 335 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.217 335 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.217 335 G C 1.440 176.430 174.900 0.150 0.000 1.168 335 G CA 1.445 46.592 45.100 0.078 0.000 0.771 335 G HN 0.463 nan 8.290 nan 0.000 0.551 336 T N 0.951 115.593 114.554 0.147 0.000 2.684 336 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 336 T C 2.481 177.113 174.700 -0.113 0.000 1.036 336 T CA 1.489 63.618 62.100 0.048 0.000 1.148 336 T CB -0.180 68.736 68.868 0.080 0.000 0.863 336 T HN 0.200 nan 8.240 nan 0.000 0.436 337 Q N 0.857 120.541 119.800 -0.193 0.000 2.119 337 Q HA 0.010 4.350 4.340 -0.001 0.000 0.201 337 Q C 2.394 178.334 176.000 -0.100 0.000 0.972 337 Q CA 0.981 56.671 55.803 -0.189 0.000 0.847 337 Q CB -0.222 28.313 28.738 -0.338 0.000 0.903 337 Q HN 0.408 nan 8.270 nan 0.000 0.433 338 K N 0.567 120.921 120.400 -0.077 0.000 2.155 338 K HA -0.064 4.256 4.320 -0.001 0.000 0.203 338 K C 2.116 178.702 176.600 -0.024 0.000 1.052 338 K CA 0.347 56.615 56.287 -0.031 0.000 0.948 338 K CB -0.328 32.167 32.500 -0.008 0.000 0.728 338 K HN 0.118 nan 8.250 nan 0.000 0.448 339 L N 1.273 122.457 121.223 -0.065 0.000 2.027 339 L HA -0.022 4.318 4.340 -0.001 0.000 0.206 339 L C 2.219 179.047 176.870 -0.071 0.000 1.074 339 L CA 1.852 56.632 54.840 -0.100 0.000 0.745 339 L CB -1.015 40.845 42.059 -0.332 0.000 0.898 339 L HN 0.116 nan 8.230 nan 0.000 0.433 340 A N -0.993 121.756 122.820 -0.118 0.000 1.892 340 A HA -0.323 3.997 4.320 -0.001 0.000 0.218 340 A C 2.340 179.924 177.584 -0.000 0.000 1.188 340 A CA 2.113 54.108 52.037 -0.070 0.000 0.631 340 A CB -0.794 18.162 19.000 -0.074 0.000 0.822 340 A HN 0.667 nan 8.150 nan 0.000 0.447 341 Q N -0.829 118.970 119.800 -0.000 0.000 2.050 341 Q HA -0.122 4.218 4.340 -0.001 0.000 0.202 341 Q C 2.257 178.286 176.000 0.048 0.000 0.980 341 Q CA 1.538 57.354 55.803 0.021 0.000 0.840 341 Q CB -0.330 28.413 28.738 0.009 0.000 0.898 341 Q HN 0.625 nan 8.270 nan 0.000 0.424 342 A N 0.666 123.520 122.820 0.057 0.000 1.933 342 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 342 A C 2.246 179.915 177.584 0.142 0.000 1.175 342 A CA 1.610 53.706 52.037 0.098 0.000 0.628 342 A CB -0.879 18.181 19.000 0.099 0.000 0.814 342 A HN 0.547 nan 8.150 nan 0.000 0.444 343 A N -0.082 122.816 122.820 0.131 0.000 1.883 343 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 343 A C 2.179 179.851 177.584 0.145 0.000 1.186 343 A CA 1.602 53.719 52.037 0.134 0.000 0.624 343 A CB -0.649 18.413 19.000 0.104 0.000 0.822 343 A HN 0.479 nan 8.150 nan 0.000 0.444 344 L N -0.801 120.485 121.223 0.104 0.000 2.056 344 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 344 L C 2.551 179.465 176.870 0.074 0.000 1.078 344 L CA 0.957 55.846 54.840 0.082 0.000 0.749 344 L CB -0.528 41.566 42.059 0.058 0.000 0.901 344 L HN 0.367 nan 8.230 nan 0.000 0.433 345 L N -1.603 119.671 121.223 0.085 0.000 2.093 345 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 345 L C 2.610 179.535 176.870 0.091 0.000 1.085 345 L CA 1.150 56.034 54.840 0.072 0.000 0.755 345 L CB -0.639 41.464 42.059 0.073 0.000 0.904 345 L HN 0.201 nan 8.230 nan 0.000 0.435 346 Y N 0.527 120.839 120.300 0.020 0.000 2.181 346 Y HA -0.270 4.279 4.550 -0.001 0.000 0.288 346 Y C 2.551 178.447 175.900 -0.007 0.000 1.146 346 Y CA 1.642 59.750 58.100 0.013 0.000 1.164 346 Y CB -0.143 38.328 38.460 0.018 0.000 0.982 346 Y HN 0.035 nan 8.280 nan 0.000 0.515 347 M N -0.586 119.002 119.600 -0.021 0.000 2.132 347 M HA -0.123 4.357 4.480 -0.001 0.000 0.263 347 M C 2.430 178.652 176.300 -0.129 0.000 1.065 347 M CA 1.654 56.886 55.300 -0.114 0.000 1.122 347 M CB -0.800 31.801 32.600 0.002 0.000 1.365 347 M HN 0.447 nan 8.290 nan 0.000 0.411 348 G N -0.657 108.103 108.800 -0.067 0.000 2.418 348 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.217 348 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.217 348 G C 1.602 176.455 174.900 -0.079 0.000 1.158 348 G CA 1.067 46.134 45.100 -0.055 0.000 0.771 348 G HN 0.410 nan 8.290 nan 0.000 0.545 349 S N 0.256 115.897 115.700 -0.098 0.000 2.382 349 S HA -0.068 4.401 4.470 -0.001 0.000 0.228 349 S C 2.240 176.747 174.600 -0.155 0.000 1.027 349 S CA 1.554 59.693 58.200 -0.102 0.000 0.991 349 S CB -0.127 63.026 63.200 -0.078 0.000 0.823 349 S HN 0.335 nan 8.310 nan 0.000 0.469 350 K N 1.819 122.060 120.400 -0.265 0.000 2.057 350 K HA 0.103 4.422 4.320 -0.001 0.000 0.206 350 K C 1.783 178.290 176.600 -0.154 0.000 1.050 350 K CA 1.197 57.326 56.287 -0.263 0.000 0.935 350 K CB -0.648 31.612 32.500 -0.400 0.000 0.715 350 K HN 0.302 nan 8.250 nan 0.000 0.439 351 L N 0.019 121.165 121.223 -0.128 0.000 2.046 351 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 351 L C 2.185 179.014 176.870 -0.067 0.000 1.077 351 L CA 1.713 56.502 54.840 -0.084 0.000 0.747 351 L CB -0.686 41.333 42.059 -0.067 0.000 0.896 351 L HN 0.226 nan 8.230 nan 0.000 0.432 352 T N -1.277 113.239 114.554 -0.063 0.000 2.708 352 T HA -0.222 4.127 4.350 -0.001 0.000 0.266 352 T C 2.139 176.809 174.700 -0.050 0.000 1.037 352 T CA 1.688 63.760 62.100 -0.046 0.000 1.146 352 T CB -0.218 68.630 68.868 -0.033 0.000 0.865 352 T HN 0.364 nan 8.240 nan 0.000 0.435 353 S N 0.766 116.428 115.700 -0.062 0.000 2.359 353 S HA -0.206 4.264 4.470 -0.001 0.000 0.224 353 S C 2.149 176.713 174.600 -0.059 0.000 1.035 353 S CA 1.231 59.395 58.200 -0.060 0.000 1.018 353 S CB -0.367 62.790 63.200 -0.072 0.000 0.876 353 S HN 0.380 nan 8.310 nan 0.000 0.448 354 Q N 0.613 120.375 119.800 -0.062 0.000 2.119 354 Q HA -0.093 4.247 4.340 -0.001 0.000 0.201 354 Q C 1.933 177.903 176.000 -0.050 0.000 0.972 354 Q CA 1.435 57.206 55.803 -0.054 0.000 0.847 354 Q CB -0.719 27.986 28.738 -0.055 0.000 0.903 354 Q HN 0.671 nan 8.270 nan 0.000 0.433 355 D N 1.258 121.628 120.400 -0.050 0.000 2.087 355 D HA -0.182 4.458 4.640 -0.001 0.000 0.192 355 D C 1.506 177.772 176.300 -0.057 0.000 0.993 355 D CA 1.385 55.356 54.000 -0.048 0.000 0.828 355 D CB 0.118 40.893 40.800 -0.042 0.000 0.968 355 D HN 0.279 nan 8.370 nan 0.000 0.448 356 E N -0.767 119.397 120.200 -0.061 0.000 2.150 356 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 356 E C 2.127 178.668 176.600 -0.099 0.000 0.985 356 E CA 1.125 57.476 56.400 -0.083 0.000 0.814 356 E CB -0.022 29.631 29.700 -0.077 0.000 0.752 356 E HN 0.307 nan 8.360 nan 0.000 0.466 357 T N 1.480 115.990 114.554 -0.073 0.000 2.684 357 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 357 T C 1.729 176.399 174.700 -0.050 0.000 1.036 357 T CA 1.279 63.345 62.100 -0.057 0.000 1.148 357 T CB -0.085 68.760 68.868 -0.038 0.000 0.863 357 T HN 0.121 nan 8.240 nan 0.000 0.436 358 K N 0.476 120.846 120.400 -0.050 0.000 2.103 358 K HA -0.051 4.269 4.320 -0.001 0.000 0.204 358 K C 2.433 178.994 176.600 -0.064 0.000 1.052 358 K CA 1.033 57.294 56.287 -0.044 0.000 0.945 358 K CB -0.098 32.377 32.500 -0.041 0.000 0.722 358 K HN 0.205 nan 8.250 nan 0.000 0.443 359 E N 1.552 121.702 120.200 -0.084 0.000 2.047 359 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 359 E C 1.810 178.312 176.600 -0.163 0.000 0.987 359 E CA 0.866 57.203 56.400 -0.106 0.000 0.799 359 E CB -0.178 29.460 29.700 -0.102 0.000 0.752 359 E HN 0.076 nan 8.360 nan 0.000 0.449 360 L N 0.275 121.372 121.223 -0.210 0.000 2.093 360 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 360 L C 2.125 178.789 176.870 -0.343 0.000 1.085 360 L CA 2.021 56.636 54.840 -0.375 0.000 0.755 360 L CB -0.876 40.968 42.059 -0.358 0.000 0.904 360 L HN 0.163 nan 8.230 nan 0.000 0.435 361 T N -0.370 114.128 114.554 -0.093 0.000 2.746 361 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 361 T C 1.885 176.631 174.700 0.076 0.000 1.039 361 T CA 1.339 63.477 62.100 0.065 0.000 1.142 361 T CB -0.458 68.456 68.868 0.077 0.000 0.866 361 T HN 0.498 nan 8.240 nan 0.000 0.444 362 A N 0.915 123.729 122.820 -0.010 0.000 1.930 362 A HA 0.058 4.377 4.320 -0.001 0.000 0.217 362 A C 2.276 179.864 177.584 0.007 0.000 1.175 362 A CA 0.929 52.965 52.037 -0.001 0.000 0.627 362 A CB -0.704 18.259 19.000 -0.062 0.000 0.815 362 A HN 0.508 nan 8.150 nan 0.000 0.443 363 I N -1.382 119.122 120.570 -0.110 0.000 2.163 363 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 363 I C 2.174 178.278 176.117 -0.023 0.000 1.085 363 I CA 1.357 62.574 61.300 -0.139 0.000 1.347 363 I CB -0.379 37.438 38.000 -0.304 0.000 1.044 363 I HN 0.281 nan 8.210 nan 0.000 0.408 364 F N -0.276 119.700 119.950 0.043 0.000 2.186 364 F HA -0.188 4.339 4.527 -0.001 0.000 0.299 364 F C 2.635 178.464 175.800 0.048 0.000 1.090 364 F CA 1.248 59.265 58.000 0.029 0.000 1.307 364 F CB -1.396 37.615 39.000 0.019 0.000 1.019 364 F HN 0.170 nan 8.300 nan 0.000 0.489 365 H N 0.982 120.154 119.070 0.170 0.000 2.353 365 H HA -0.185 4.370 4.556 -0.001 0.000 0.298 365 H C 2.326 177.692 175.328 0.064 0.000 1.103 365 H CA 2.115 58.218 56.048 0.092 0.000 1.293 365 H CB -0.076 29.719 29.762 0.055 0.000 1.372 365 H HN 0.261 nan 8.280 nan 0.000 0.501 366 K N 0.018 120.557 120.400 0.233 0.000 2.001 366 K HA -0.091 4.229 4.320 -0.001 0.000 0.208 366 K C 2.535 179.196 176.600 0.103 0.000 1.048 366 K CA 1.152 57.526 56.287 0.145 0.000 0.932 366 K CB -0.022 32.529 32.500 0.085 0.000 0.715 366 K HN 0.199 nan 8.250 nan 0.000 0.437 367 M N 1.322 120.989 119.600 0.111 0.000 2.144 367 M HA -0.169 4.311 4.480 -0.001 0.000 0.260 367 M C 0.359 176.696 176.300 0.061 0.000 1.067 367 M CA 1.081 56.438 55.300 0.094 0.000 1.095 367 M CB -0.493 32.194 32.600 0.145 0.000 1.365 367 M HN 0.151 nan 8.290 nan 0.000 0.406 368 D N 1.215 121.646 120.400 0.052 0.000 2.363 368 D HA 0.014 4.654 4.640 -0.001 0.000 0.263 368 D C 0.581 176.878 176.300 -0.005 0.000 1.258 368 D CA 0.540 54.540 54.000 -0.000 0.000 0.907 368 D CB 0.721 41.495 40.800 -0.043 0.000 1.107 368 D HN 0.128 nan 8.370 nan 0.000 0.495 369 K N 3.003 123.402 120.400 -0.003 0.000 2.155 369 K HA -0.031 4.288 4.320 -0.001 0.000 0.203 369 K C 0.199 176.793 176.600 -0.010 0.000 1.052 369 K CA 0.757 57.044 56.287 0.000 0.000 0.948 369 K CB -0.214 32.288 32.500 0.002 0.000 0.728 369 K HN 0.641 nan 8.250 nan 0.000 0.448 370 N N -0.817 117.870 118.700 -0.022 0.000 2.752 370 N HA 0.220 4.959 4.740 -0.001 0.000 0.268 370 N C -0.327 175.160 175.510 -0.038 0.000 1.190 370 N CA -0.282 52.752 53.050 -0.026 0.000 0.897 370 N CB 1.585 40.063 38.487 -0.015 0.000 1.515 370 N HN 0.129 nan 8.380 nan 0.000 0.567 371 G N 2.063 110.831 108.800 -0.053 0.000 2.752 371 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.234 371 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.234 371 G C -0.821 174.043 174.900 -0.058 0.000 1.367 371 G CA 0.243 45.311 45.100 -0.053 0.000 0.879 371 G HN 0.794 nan 8.290 nan 0.000 0.563 372 D N -0.644 119.727 120.400 -0.048 0.000 2.451 372 D HA 0.559 5.199 4.640 -0.001 0.000 0.259 372 D C 1.297 177.574 176.300 -0.039 0.000 1.201 372 D CA 1.461 55.433 54.000 -0.047 0.000 1.028 372 D CB 0.446 41.224 40.800 -0.036 0.000 1.095 372 D HN 1.975 nan 8.370 nan 0.000 0.539 373 G N 0.121 108.898 108.800 -0.040 0.000 2.204 373 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.244 373 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.244 373 G C 0.461 175.335 174.900 -0.042 0.000 1.062 373 G CA 0.030 45.111 45.100 -0.032 0.000 0.798 373 G HN 0.375 nan 8.290 nan 0.000 0.496 374 Q N -0.851 118.909 119.800 -0.066 0.000 2.189 374 Q HA 0.178 4.518 4.340 -0.001 0.000 0.223 374 Q C 1.722 177.646 176.000 -0.128 0.000 0.828 374 Q CA -0.061 55.693 55.803 -0.082 0.000 0.967 374 Q CB 0.665 29.353 28.738 -0.084 0.000 1.139 374 Q HN 0.996 nan 8.270 nan 0.000 0.497 375 L N 0.174 121.315 121.223 -0.138 0.000 2.617 375 L HA 0.295 4.635 4.340 -0.001 0.000 0.282 375 L C -0.382 176.413 176.870 -0.124 0.000 1.174 375 L CA 0.302 55.024 54.840 -0.196 0.000 1.016 375 L CB 0.001 41.953 42.059 -0.178 0.000 1.337 375 L HN -0.167 nan 8.230 nan 0.000 0.460 376 D N 3.696 124.009 120.400 -0.144 0.000 2.308 376 D HA 0.121 4.761 4.640 -0.001 0.000 0.242 376 D C 0.841 177.088 176.300 -0.088 0.000 1.059 376 D CA -0.601 53.362 54.000 -0.061 0.000 0.830 376 D CB 1.997 42.769 40.800 -0.048 0.000 1.161 376 D HN 0.708 nan 8.370 nan 0.000 0.494 377 R N 3.118 123.620 120.500 0.003 0.000 2.096 377 R HA -0.220 4.120 4.340 -0.001 0.000 0.240 377 R C 1.826 178.104 176.300 -0.038 0.000 1.139 377 R CA 2.170 58.262 56.100 -0.013 0.000 0.952 377 R CB -0.180 30.206 30.300 0.144 0.000 0.854 377 R HN 0.516 nan 8.270 nan 0.000 0.436 378 A N 0.770 123.585 122.820 -0.008 0.000 1.933 378 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 378 A C 1.901 179.484 177.584 -0.001 0.000 1.175 378 A CA 1.731 53.765 52.037 -0.004 0.000 0.628 378 A CB -0.408 18.593 19.000 0.001 0.000 0.814 378 A HN 0.571 nan 8.150 nan 0.000 0.444 379 E N -0.203 119.985 120.200 -0.021 0.000 2.107 379 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 379 E C 1.920 178.538 176.600 0.030 0.000 0.982 379 E CA 0.877 57.278 56.400 0.002 0.000 0.809 379 E CB -0.261 29.422 29.700 -0.029 0.000 0.756 379 E HN 0.624 nan 8.360 nan 0.000 0.459 380 L N 0.708 121.861 121.223 -0.117 0.000 2.046 380 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 380 L C 2.437 179.372 176.870 0.110 0.000 1.077 380 L CA 1.002 55.736 54.840 -0.177 0.000 0.747 380 L CB -0.362 41.298 42.059 -0.666 0.000 0.896 380 L HN 0.155 nan 8.230 nan 0.000 0.432 381 I N -0.342 120.260 120.570 0.054 0.000 2.226 381 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 381 I C 2.635 178.838 176.117 0.143 0.000 1.100 381 I CA 1.304 62.669 61.300 0.107 0.000 1.374 381 I CB -0.275 37.746 38.000 0.036 0.000 1.057 381 I HN 0.327 nan 8.210 nan 0.000 0.413 382 E N 1.018 121.287 120.200 0.114 0.000 2.077 382 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 382 E C 2.273 178.951 176.600 0.131 0.000 0.989 382 E CA 1.420 57.883 56.400 0.105 0.000 0.800 382 E CB -0.192 29.557 29.700 0.081 0.000 0.746 382 E HN 0.522 nan 8.360 nan 0.000 0.452 383 G N -0.377 108.548 108.800 0.207 0.000 2.402 383 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.216 383 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.216 383 G C 1.320 176.230 174.900 0.018 0.000 1.162 383 G CA 0.677 45.836 45.100 0.097 0.000 0.777 383 G HN 0.291 nan 8.290 nan 0.000 0.539 384 Y N 1.146 121.502 120.300 0.094 0.000 2.181 384 Y HA -0.036 4.513 4.550 -0.001 0.000 0.288 384 Y C 2.774 178.705 175.900 0.053 0.000 1.146 384 Y CA 1.716 59.876 58.100 0.099 0.000 1.164 384 Y CB -0.129 38.463 38.460 0.220 0.000 0.982 384 Y HN 0.174 nan 8.280 nan 0.000 0.515 385 K N -0.275 120.284 120.400 0.265 0.000 2.148 385 K HA -0.188 4.132 4.320 -0.001 0.000 0.204 385 K C 2.073 178.735 176.600 0.104 0.000 1.050 385 K CA 1.337 57.719 56.287 0.159 0.000 0.942 385 K CB -0.021 32.541 32.500 0.104 0.000 0.724 385 K HN 0.105 nan 8.250 nan 0.000 0.446 386 E N 0.954 121.196 120.200 0.069 0.000 2.072 386 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 386 E C 1.908 178.509 176.600 0.001 0.000 0.985 386 E CA 0.681 57.094 56.400 0.022 0.000 0.801 386 E CB -0.204 29.490 29.700 -0.009 0.000 0.750 386 E HN 0.233 nan 8.360 nan 0.000 0.452 387 L N 0.380 121.589 121.223 -0.025 0.000 2.012 387 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 387 L C 2.212 179.098 176.870 0.026 0.000 1.073 387 L CA 1.712 56.521 54.840 -0.052 0.000 0.748 387 L CB -0.477 41.489 42.059 -0.154 0.000 0.891 387 L HN 0.096 nan 8.230 nan 0.000 0.431 388 M N -0.881 118.779 119.600 0.100 0.000 2.099 388 M HA -0.158 4.321 4.480 -0.001 0.000 0.262 388 M C 2.489 178.843 176.300 0.090 0.000 1.067 388 M CA 1.568 56.939 55.300 0.118 0.000 1.124 388 M CB -1.294 31.399 32.600 0.156 0.000 1.353 388 M HN 0.308 nan 8.290 nan 0.000 0.410 389 R N 0.159 120.704 120.500 0.076 0.000 2.127 389 R HA -0.110 4.229 4.340 -0.001 0.000 0.238 389 R C 2.116 178.447 176.300 0.051 0.000 1.134 389 R CA 1.349 57.488 56.100 0.064 0.000 0.975 389 R CB -0.079 30.252 30.300 0.051 0.000 0.865 389 R HN 0.308 nan 8.270 nan 0.000 0.447 390 M N 0.575 120.196 119.600 0.035 0.000 2.159 390 M HA -0.179 4.301 4.480 -0.001 0.000 0.263 390 M C 2.120 178.436 176.300 0.027 0.000 1.063 390 M CA 2.012 57.324 55.300 0.020 0.000 1.110 390 M CB -0.039 32.561 32.600 0.001 0.000 1.374 390 M HN 0.157 nan 8.290 nan 0.000 0.411 391 K N -0.610 119.818 120.400 0.047 0.000 2.323 391 K HA 0.312 4.631 4.320 -0.001 0.000 0.197 391 K C 1.058 177.726 176.600 0.113 0.000 1.043 391 K CA 0.868 57.192 56.287 0.061 0.000 0.997 391 K CB 0.496 33.041 32.500 0.075 0.000 0.807 391 K HN 0.329 nan 8.250 nan 0.000 0.497 392 G N 0.674 109.557 108.800 0.138 0.000 2.246 392 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.196 392 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.196 392 G C -1.542 173.468 174.900 0.184 0.000 1.180 392 G CA -0.559 44.659 45.100 0.198 0.000 1.291 392 G HN 0.196 nan 8.290 nan 0.000 0.508 393 Q N 2.006 121.933 119.800 0.212 0.000 2.490 393 Q HA 0.363 4.702 4.340 -0.001 0.000 0.255 393 Q C -0.854 175.031 176.000 -0.192 0.000 0.997 393 Q CA -0.669 55.161 55.803 0.044 0.000 0.709 393 Q CB 1.808 30.576 28.738 0.049 0.000 1.255 393 Q HN 0.764 nan 8.270 nan 0.000 0.486 394 D N 0.780 121.123 120.400 -0.095 0.000 2.380 394 D HA 0.112 4.752 4.640 -0.001 0.000 0.254 394 D C 0.692 176.874 176.300 -0.198 0.000 1.288 394 D CA -0.113 53.780 54.000 -0.177 0.000 1.008 394 D CB 0.872 41.691 40.800 0.031 0.000 1.099 394 D HN 0.362 nan 8.370 nan 0.000 0.537 395 A N 0.078 122.809 122.820 -0.149 0.000 1.930 395 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 395 A C 2.236 179.810 177.584 -0.018 0.000 1.175 395 A CA 2.201 54.184 52.037 -0.090 0.000 0.627 395 A CB -0.958 18.005 19.000 -0.063 0.000 0.815 395 A HN 0.663 nan 8.150 nan 0.000 0.443 396 S N -1.437 114.263 115.700 -0.001 0.000 2.453 396 S HA 0.152 4.621 4.470 -0.001 0.000 0.231 396 S C 0.779 175.388 174.600 0.015 0.000 1.005 396 S CA 0.880 59.090 58.200 0.017 0.000 0.949 396 S CB -0.226 62.992 63.200 0.029 0.000 0.774 396 S HN 0.404 nan 8.310 nan 0.000 0.510 397 M N 1.251 120.859 119.600 0.013 0.000 2.067 397 M HA 0.406 4.886 4.480 -0.001 0.000 0.214 397 M C -0.294 176.015 176.300 0.015 0.000 0.891 397 M CA -0.099 55.208 55.300 0.012 0.000 0.697 397 M CB 1.455 34.055 32.600 0.000 0.000 1.616 397 M HN 0.096 nan 8.290 nan 0.000 0.354 398 L N -0.568 120.672 121.223 0.029 0.000 2.291 398 L HA 0.047 4.387 4.340 -0.001 0.000 0.214 398 L C 0.978 177.871 176.870 0.038 0.000 1.120 398 L CA 1.042 55.909 54.840 0.044 0.000 0.799 398 L CB -0.104 42.035 42.059 0.132 0.000 0.925 398 L HN 0.563 nan 8.230 nan 0.000 0.446 399 D N -1.486 118.931 120.400 0.029 0.000 2.414 399 D HA 0.358 4.998 4.640 -0.001 0.000 0.241 399 D C 0.586 176.898 176.300 0.020 0.000 1.008 399 D CA 0.228 54.238 54.000 0.017 0.000 1.001 399 D CB 2.192 42.997 40.800 0.008 0.000 1.277 399 D HN -0.111 nan 8.370 nan 0.000 0.538 400 A N 0.760 123.589 122.820 0.014 0.000 1.930 400 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 400 A C 2.025 179.608 177.584 -0.002 0.000 1.175 400 A CA 1.789 53.833 52.037 0.011 0.000 0.627 400 A CB -0.400 18.605 19.000 0.008 0.000 0.815 400 A HN 0.439 nan 8.150 nan 0.000 0.443 401 S N -0.508 115.195 115.700 0.006 0.000 2.423 401 S HA 0.046 4.516 4.470 -0.001 0.000 0.231 401 S C 2.057 176.711 174.600 0.090 0.000 1.014 401 S CA 1.241 59.446 58.200 0.008 0.000 0.965 401 S CB -0.387 62.847 63.200 0.056 0.000 0.785 401 S HN 0.745 nan 8.310 nan 0.000 0.495 402 A N 0.628 123.500 122.820 0.088 0.000 1.930 402 A HA 0.017 4.337 4.320 -0.001 0.000 0.217 402 A C 2.215 179.807 177.584 0.013 0.000 1.175 402 A CA 1.596 53.687 52.037 0.089 0.000 0.627 402 A CB -0.739 18.285 19.000 0.040 0.000 0.815 402 A HN 0.449 nan 8.150 nan 0.000 0.443 403 V N 0.219 120.108 119.914 -0.043 0.000 2.379 403 V HA -0.221 3.899 4.120 -0.001 0.000 0.245 403 V C 2.341 178.361 176.094 -0.123 0.000 1.044 403 V CA 1.972 64.186 62.300 -0.143 0.000 1.036 403 V CB -0.858 30.913 31.823 -0.087 0.000 0.664 403 V HN 0.602 nan 8.190 nan 0.000 0.453 404 E N -0.153 119.992 120.200 -0.093 0.000 2.058 404 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 404 E C 2.131 178.650 176.600 -0.135 0.000 0.997 404 E CA 1.876 58.197 56.400 -0.131 0.000 0.801 404 E CB -0.277 29.294 29.700 -0.214 0.000 0.746 404 E HN 0.749 nan 8.360 nan 0.000 0.450 405 H N 0.060 119.115 119.070 -0.026 0.000 2.357 405 H HA -0.096 4.460 4.556 -0.001 0.000 0.301 405 H C 2.181 177.494 175.328 -0.026 0.000 1.082 405 H CA 1.409 57.447 56.048 -0.017 0.000 1.342 405 H CB 0.112 29.863 29.762 -0.019 0.000 1.389 405 H HN 0.038 nan 8.280 nan 0.000 0.511 406 E N 0.749 120.973 120.200 0.040 0.000 2.077 406 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 406 E C 2.175 178.772 176.600 -0.004 0.000 0.989 406 E CA 1.011 57.386 56.400 -0.041 0.000 0.800 406 E CB -0.361 29.223 29.700 -0.193 0.000 0.746 406 E HN 0.230 nan 8.360 nan 0.000 0.452 407 V N 1.338 121.266 119.914 0.023 0.000 2.343 407 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 407 V C 1.789 178.005 176.094 0.204 0.000 1.051 407 V CA 2.155 64.606 62.300 0.251 0.000 1.036 407 V CB -0.626 31.313 31.823 0.193 0.000 0.654 407 V HN 0.268 nan 8.190 nan 0.000 0.451 408 D N -0.618 119.844 120.400 0.102 0.000 2.144 408 D HA -0.145 4.495 4.640 -0.001 0.000 0.199 408 D C 2.378 178.729 176.300 0.085 0.000 0.984 408 D CA 0.927 54.981 54.000 0.091 0.000 0.834 408 D CB -0.213 40.638 40.800 0.085 0.000 0.955 408 D HN 0.349 nan 8.370 nan 0.000 0.465 409 Q N 0.168 120.014 119.800 0.077 0.000 2.170 409 Q HA -0.059 4.281 4.340 -0.001 0.000 0.203 409 Q C 2.431 178.451 176.000 0.034 0.000 0.976 409 Q CA 0.469 56.302 55.803 0.050 0.000 0.858 409 Q CB -0.331 28.428 28.738 0.036 0.000 0.907 409 Q HN 0.251 nan 8.270 nan 0.000 0.433 410 V N 0.857 120.797 119.914 0.044 0.000 2.379 410 V HA -0.194 3.926 4.120 -0.001 0.000 0.245 410 V C 2.378 178.501 176.094 0.048 0.000 1.044 410 V CA 1.163 63.460 62.300 -0.004 0.000 1.036 410 V CB -0.523 31.207 31.823 -0.155 0.000 0.664 410 V HN 0.245 nan 8.190 nan 0.000 0.453 411 L N -0.135 121.149 121.223 0.102 0.000 2.093 411 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 411 L C 2.175 179.014 176.870 -0.052 0.000 1.085 411 L CA 1.408 56.232 54.840 -0.026 0.000 0.755 411 L CB -0.649 41.315 42.059 -0.158 0.000 0.904 411 L HN 0.334 nan 8.230 nan 0.000 0.435 412 D N 0.167 120.573 120.400 0.010 0.000 2.310 412 D HA -0.104 4.536 4.640 -0.001 0.000 0.212 412 D C 2.085 178.396 176.300 0.019 0.000 0.965 412 D CA 1.068 55.086 54.000 0.030 0.000 0.879 412 D CB 0.098 40.928 40.800 0.050 0.000 0.921 412 D HN 0.281 nan 8.370 nan 0.000 0.510 413 A N -0.168 122.656 122.820 0.007 0.000 1.970 413 A HA 0.026 4.346 4.320 -0.001 0.000 0.216 413 A C 1.411 178.993 177.584 -0.004 0.000 1.170 413 A CA 0.586 52.623 52.037 0.001 0.000 0.645 413 A CB 0.385 19.378 19.000 -0.010 0.000 0.816 413 A HN 0.133 nan 8.150 nan 0.000 0.447 414 V N 1.565 121.470 119.914 -0.015 0.000 2.804 414 V HA 0.223 4.342 4.120 -0.001 0.000 0.360 414 V C -0.156 175.909 176.094 -0.049 0.000 1.282 414 V CA -0.126 62.162 62.300 -0.021 0.000 1.274 414 V CB -1.390 30.427 31.823 -0.010 0.000 1.415 414 V HN 0.852 nan 8.190 nan 0.000 0.610 415 D N 0.464 120.850 120.400 -0.024 0.000 3.347 415 D HA -0.293 4.347 4.640 -0.001 0.000 0.234 415 D C -0.515 175.760 176.300 -0.041 0.000 1.753 415 D CA 1.301 55.310 54.000 0.016 0.000 1.103 415 D CB -0.628 40.198 40.800 0.044 0.000 0.762 415 D HN 0.222 nan 8.370 nan 0.000 0.910 426 E N 0.678 120.917 120.200 0.064 0.000 2.268 426 E HA -0.083 4.266 4.350 -0.001 0.000 0.195 426 E C 1.435 178.090 176.600 0.092 0.000 0.995 426 E CA 0.775 57.211 56.400 0.061 0.000 0.836 426 E CB -0.018 29.702 29.700 0.033 0.000 0.763 426 E HN 0.639 nan 8.360 nan 0.000 0.491 427 F N 0.456 120.389 119.950 -0.028 0.000 2.154 427 F HA -0.268 4.258 4.527 -0.001 0.000 0.301 427 F C 1.835 177.678 175.800 0.073 0.000 1.087 427 F CA 1.310 59.311 58.000 0.001 0.000 1.274 427 F CB -0.176 38.793 39.000 -0.052 0.000 1.009 427 F HN -0.107 nan 8.300 nan 0.000 0.485 428 V N -0.684 119.345 119.914 0.190 0.000 2.261 428 V HA -0.325 3.795 4.120 -0.001 0.000 0.246 428 V C 2.513 178.586 176.094 -0.035 0.000 1.047 428 V CA 2.386 64.753 62.300 0.110 0.000 1.015 428 V CB -1.203 30.733 31.823 0.188 0.000 0.642 428 V HN 0.529 nan 8.190 nan 0.000 0.446 429 T N -0.585 113.961 114.554 -0.012 0.000 2.788 429 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 429 T C 1.792 176.457 174.700 -0.060 0.000 1.044 429 T CA 1.881 63.965 62.100 -0.027 0.000 1.139 429 T CB -0.145 68.721 68.868 -0.005 0.000 0.867 429 T HN 0.235 nan 8.240 nan 0.000 0.454 430 V N 1.526 121.382 119.914 -0.097 0.000 2.453 430 V HA 0.010 4.130 4.120 -0.001 0.000 0.247 430 V C 2.998 178.998 176.094 -0.156 0.000 1.048 430 V CA 1.547 63.778 62.300 -0.115 0.000 1.049 430 V CB -1.225 30.522 31.823 -0.126 0.000 0.672 430 V HN 0.592 nan 8.190 nan 0.000 0.457 431 A N -0.359 122.301 122.820 -0.266 0.000 1.902 431 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 431 A C 2.220 179.763 177.584 -0.068 0.000 1.181 431 A CA 1.966 53.869 52.037 -0.224 0.000 0.623 431 A CB -0.396 18.396 19.000 -0.346 0.000 0.818 431 A HN 0.401 nan 8.150 nan 0.000 0.443 432 M N 0.573 120.129 119.600 -0.072 0.000 2.193 432 M HA -0.070 4.410 4.480 -0.001 0.000 0.265 432 M C 1.739 178.026 176.300 -0.022 0.000 1.071 432 M CA 1.626 56.903 55.300 -0.039 0.000 1.140 432 M CB -1.334 31.236 32.600 -0.049 0.000 1.369 432 M HN 0.720 nan 8.290 nan 0.000 0.423 433 D N -0.208 120.177 120.400 -0.024 0.000 2.312 433 D HA -0.156 4.483 4.640 -0.001 0.000 0.211 433 D C 1.794 178.097 176.300 0.004 0.000 0.964 433 D CA 0.715 54.712 54.000 -0.006 0.000 0.877 433 D CB -0.342 40.457 40.800 -0.002 0.000 0.924 433 D HN 0.333 nan 8.370 nan 0.000 0.515 434 R N 0.501 120.999 120.500 -0.004 0.000 2.115 434 R HA 0.018 4.358 4.340 -0.001 0.000 0.230 434 R C 2.375 178.686 176.300 0.019 0.000 1.111 434 R CA 1.038 57.141 56.100 0.006 0.000 0.976 434 R CB 0.085 30.383 30.300 -0.005 0.000 0.870 434 R HN 0.206 nan 8.270 nan 0.000 0.445 435 K N -0.259 120.154 120.400 0.022 0.000 2.062 435 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 435 K C 1.991 178.607 176.600 0.026 0.000 1.051 435 K CA 1.741 58.046 56.287 0.030 0.000 0.941 435 K CB -0.076 32.446 32.500 0.037 0.000 0.719 435 K HN 0.256 nan 8.250 nan 0.000 0.440 436 T N 0.004 114.570 114.554 0.019 0.000 3.118 436 T HA -0.002 4.347 4.350 -0.001 0.000 0.260 436 T C 1.749 176.486 174.700 0.063 0.000 1.139 436 T CA 0.119 62.235 62.100 0.026 0.000 1.085 436 T CB -0.100 68.766 68.868 -0.003 0.000 0.934 436 T HN -0.007 nan 8.240 nan 0.000 0.518 437 L N 0.994 122.249 121.223 0.053 0.000 2.021 437 L HA 0.002 4.341 4.340 -0.001 0.000 0.215 437 L C 2.142 179.054 176.870 0.069 0.000 1.074 437 L CA 1.654 56.530 54.840 0.060 0.000 0.760 437 L CB -1.245 40.838 42.059 0.040 0.000 0.889 437 L HN 0.346 nan 8.230 nan 0.000 0.433 438 L N -1.121 120.138 121.223 0.059 0.000 2.265 438 L HA -0.117 4.222 4.340 -0.001 0.000 0.215 438 L C 2.314 179.234 176.870 0.083 0.000 1.117 438 L CA 1.808 56.684 54.840 0.060 0.000 0.782 438 L CB -0.587 41.501 42.059 0.047 0.000 0.914 438 L HN 0.362 nan 8.230 nan 0.000 0.441 439 S N -1.004 114.761 115.700 0.109 0.000 2.388 439 S HA 0.010 4.480 4.470 -0.001 0.000 0.223 439 S C 1.939 176.690 174.600 0.253 0.000 1.034 439 S CA 0.505 58.805 58.200 0.167 0.000 0.963 439 S CB -0.106 63.188 63.200 0.156 0.000 0.827 439 S HN 0.452 nan 8.310 nan 0.000 0.481 440 R N 1.362 122.015 120.500 0.255 0.000 2.066 440 R HA -0.003 4.337 4.340 -0.001 0.000 0.232 440 R C 2.421 178.801 176.300 0.133 0.000 1.131 440 R CA 1.236 57.485 56.100 0.249 0.000 0.955 440 R CB -0.297 30.144 30.300 0.235 0.000 0.851 440 R HN 0.483 nan 8.270 nan 0.000 0.432 441 E N 1.227 121.483 120.200 0.093 0.000 2.077 441 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 441 E C 2.182 178.806 176.600 0.040 0.000 0.989 441 E CA 1.148 57.573 56.400 0.043 0.000 0.800 441 E CB 0.048 29.770 29.700 0.037 0.000 0.746 441 E HN 0.162 nan 8.360 nan 0.000 0.452 442 R N 0.208 120.750 120.500 0.069 0.000 2.096 442 R HA -0.165 4.175 4.340 -0.001 0.000 0.235 442 R C 2.482 178.834 176.300 0.087 0.000 1.127 442 R CA 1.199 57.340 56.100 0.070 0.000 0.968 442 R CB -0.275 30.073 30.300 0.079 0.000 0.861 442 R HN 0.239 nan 8.270 nan 0.000 0.440 443 L N 1.382 122.675 121.223 0.116 0.000 1.976 443 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 443 L C 2.278 179.265 176.870 0.194 0.000 1.071 443 L CA 2.209 57.145 54.840 0.159 0.000 0.746 443 L CB -0.637 41.469 42.059 0.079 0.000 0.890 443 L HN 0.284 nan 8.230 nan 0.000 0.432 444 E N -0.806 119.424 120.200 0.050 0.000 2.058 444 E HA -0.263 4.087 4.350 -0.001 0.000 0.194 444 E C 2.347 178.876 176.600 -0.118 0.000 0.997 444 E CA 1.351 57.550 56.400 -0.335 0.000 0.801 444 E CB -0.081 29.225 29.700 -0.658 0.000 0.746 444 E HN 0.424 nan 8.360 nan 0.000 0.450 445 R N -0.074 120.398 120.500 -0.047 0.000 2.083 445 R HA -0.127 4.212 4.340 -0.001 0.000 0.237 445 R C 2.443 178.767 176.300 0.039 0.000 1.137 445 R CA 1.212 57.307 56.100 -0.009 0.000 0.951 445 R CB -0.386 29.913 30.300 -0.002 0.000 0.851 445 R HN 0.188 nan 8.270 nan 0.000 0.434 446 A N 0.550 123.411 122.820 0.069 0.000 1.972 446 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 446 A C 1.932 179.579 177.584 0.104 0.000 1.169 446 A CA 1.085 53.168 52.037 0.077 0.000 0.635 446 A CB -0.560 18.485 19.000 0.075 0.000 0.810 446 A HN 0.372 nan 8.150 nan 0.000 0.446 447 F N 0.570 120.517 119.950 -0.004 0.000 2.113 447 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 447 F C 2.386 178.191 175.800 0.007 0.000 1.103 447 F CA 1.638 59.632 58.000 -0.009 0.000 1.248 447 F CB -0.069 38.980 39.000 0.083 0.000 0.999 447 F HN 0.050 nan 8.300 nan 0.000 0.475 448 R N 0.127 120.742 120.500 0.192 0.000 2.091 448 R HA -0.211 4.129 4.340 -0.001 0.000 0.238 448 R C 2.297 178.586 176.300 -0.019 0.000 1.136 448 R CA 1.887 58.029 56.100 0.070 0.000 0.959 448 R CB -1.409 28.910 30.300 0.031 0.000 0.856 448 R HN 0.406 nan 8.270 nan 0.000 0.437 449 M N -0.470 119.129 119.600 -0.002 0.000 2.159 449 M HA -0.132 4.348 4.480 -0.001 0.000 0.263 449 M C 1.934 178.206 176.300 -0.047 0.000 1.063 449 M CA 1.501 56.788 55.300 -0.021 0.000 1.110 449 M CB -0.185 32.417 32.600 0.003 0.000 1.374 449 M HN 0.074 nan 8.290 nan 0.000 0.411 450 F N 0.496 120.326 119.950 -0.199 0.000 2.234 450 F HA -0.127 4.400 4.527 -0.001 0.000 0.299 450 F C 0.856 176.476 175.800 -0.300 0.000 1.087 450 F CA 1.076 58.920 58.000 -0.260 0.000 1.340 450 F CB -0.100 38.695 39.000 -0.343 0.000 1.031 450 F HN 0.058 nan 8.300 nan 0.000 0.500 451 D N 0.149 120.385 120.400 -0.272 0.000 2.619 451 D HA 0.049 4.689 4.640 -0.001 0.000 0.224 451 D C 1.348 177.512 176.300 -0.226 0.000 1.133 451 D CA 0.480 54.296 54.000 -0.307 0.000 1.017 451 D CB 0.017 40.647 40.800 -0.284 0.000 1.077 451 D HN 0.292 nan 8.370 nan 0.000 0.503 452 S N 1.192 116.726 115.700 -0.276 0.000 2.423 452 S HA -0.159 4.311 4.470 -0.001 0.000 0.231 452 S C 1.228 175.744 174.600 -0.140 0.000 1.014 452 S CA 0.528 58.612 58.200 -0.192 0.000 0.965 452 S CB 0.051 63.123 63.200 -0.213 0.000 0.785 452 S HN 0.235 nan 8.310 nan 0.000 0.495 453 D N 1.829 122.142 120.400 -0.144 0.000 2.349 453 D HA 0.172 4.812 4.640 -0.001 0.000 0.224 453 D C -0.082 176.177 176.300 -0.069 0.000 1.029 453 D CA 0.139 54.080 54.000 -0.098 0.000 0.879 453 D CB -0.580 40.163 40.800 -0.096 0.000 0.906 453 D HN 0.309 nan 8.370 nan 0.000 0.528 454 N N -0.771 117.887 118.700 -0.069 0.000 2.721 454 N HA -0.199 4.541 4.740 -0.001 0.000 0.249 454 N C 0.887 176.391 175.510 -0.011 0.000 1.072 454 N CA 0.961 53.992 53.050 -0.032 0.000 0.710 454 N CB -1.723 36.749 38.487 -0.024 0.000 0.993 454 N HN 0.256 nan 8.380 nan 0.000 0.547 455 S N -2.236 113.453 115.700 -0.019 0.000 2.489 455 S HA 0.228 4.698 4.470 -0.001 0.000 0.228 455 S C 1.806 176.436 174.600 0.049 0.000 0.995 455 S CA 0.960 59.163 58.200 0.004 0.000 0.934 455 S CB 0.224 63.416 63.200 -0.013 0.000 0.771 455 S HN 1.183 nan 8.310 nan 0.000 0.522 456 G N 0.780 109.631 108.800 0.085 0.000 2.179 456 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.260 456 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.260 456 G C -0.052 175.017 174.900 0.282 0.000 0.977 456 G CA 0.504 45.719 45.100 0.191 0.000 0.641 456 G HN 0.549 nan 8.290 nan 0.000 0.533 457 K N -0.237 120.263 120.400 0.167 0.000 2.435 457 K HA 0.741 5.061 4.320 -0.001 0.000 0.251 457 K C -0.412 176.217 176.600 0.048 0.000 0.954 457 K CA -0.805 55.585 56.287 0.172 0.000 0.820 457 K CB 2.323 34.888 32.500 0.108 0.000 1.292 457 K HN 0.195 nan 8.250 nan 0.000 0.436 458 I N 1.442 122.050 120.570 0.063 0.000 2.404 458 I HA 0.145 4.314 4.170 -0.001 0.000 0.293 458 I C 0.768 176.905 176.117 0.032 0.000 0.992 458 I CA -0.605 60.682 61.300 -0.022 0.000 1.149 458 I CB 2.024 39.907 38.000 -0.196 0.000 1.315 458 I HN 0.651 nan 8.210 nan 0.000 0.446 459 S N 3.489 119.212 115.700 0.038 0.000 2.614 459 S HA 0.192 4.661 4.470 -0.001 0.000 0.265 459 S C 1.049 175.691 174.600 0.070 0.000 1.303 459 S CA -0.492 57.744 58.200 0.059 0.000 1.000 459 S CB 1.552 64.783 63.200 0.052 0.000 0.935 459 S HN 0.612 nan 8.310 nan 0.000 0.551 460 S N 1.250 117.023 115.700 0.123 0.000 2.370 460 S HA -0.101 4.369 4.470 -0.001 0.000 0.226 460 S C 1.939 176.646 174.600 0.178 0.000 1.033 460 S CA 1.846 60.167 58.200 0.201 0.000 1.011 460 S CB -0.947 62.404 63.200 0.251 0.000 0.852 460 S HN 0.877 nan 8.310 nan 0.000 0.457 461 T N 2.072 116.705 114.554 0.132 0.000 2.746 461 T HA -0.084 4.266 4.350 -0.001 0.000 0.267 461 T C 1.687 176.429 174.700 0.071 0.000 1.039 461 T CA 1.181 63.351 62.100 0.116 0.000 1.142 461 T CB -0.276 68.646 68.868 0.091 0.000 0.866 461 T HN 0.513 nan 8.240 nan 0.000 0.444 462 E N 0.740 120.966 120.200 0.044 0.000 2.106 462 E HA -0.012 4.338 4.350 -0.001 0.000 0.192 462 E C 2.214 178.712 176.600 -0.170 0.000 0.984 462 E CA 0.691 57.105 56.400 0.023 0.000 0.806 462 E CB -0.273 29.512 29.700 0.140 0.000 0.750 462 E HN 0.407 nan 8.360 nan 0.000 0.458 463 L N 0.623 121.709 121.223 -0.229 0.000 2.046 463 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 463 L C 2.594 179.163 176.870 -0.502 0.000 1.077 463 L CA 1.032 55.578 54.840 -0.491 0.000 0.747 463 L CB -0.491 41.276 42.059 -0.486 0.000 0.896 463 L HN 0.161 nan 8.230 nan 0.000 0.432 464 A N -0.495 122.225 122.820 -0.167 0.000 1.933 464 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 464 A C 2.355 179.982 177.584 0.071 0.000 1.175 464 A CA 2.321 54.434 52.037 0.127 0.000 0.628 464 A CB -0.829 18.369 19.000 0.330 0.000 0.814 464 A HN 0.398 nan 8.150 nan 0.000 0.444 465 T N 0.172 114.729 114.554 0.006 0.000 2.737 465 T HA -0.051 4.299 4.350 -0.001 0.000 0.265 465 T C 1.815 176.477 174.700 -0.062 0.000 1.038 465 T CA 1.453 63.563 62.100 0.017 0.000 1.144 465 T CB -0.366 68.525 68.868 0.040 0.000 0.866 465 T HN 0.410 nan 8.240 nan 0.000 0.434 466 I N 0.174 120.599 120.570 -0.242 0.000 2.179 466 I HA -0.131 4.039 4.170 -0.001 0.000 0.242 466 I C 1.943 177.886 176.117 -0.290 0.000 1.088 466 I CA 1.388 62.463 61.300 -0.376 0.000 1.357 466 I CB -0.305 37.285 38.000 -0.683 0.000 1.051 466 I HN 0.143 nan 8.210 nan 0.000 0.409 467 F N 0.736 120.564 119.950 -0.204 0.000 2.325 467 F HA -0.003 4.524 4.527 -0.001 0.000 0.299 467 F C 2.423 178.213 175.800 -0.016 0.000 1.090 467 F CA 0.984 58.887 58.000 -0.161 0.000 1.392 467 F CB -1.355 37.391 39.000 -0.424 0.000 1.053 467 F HN -0.007 nan 8.300 nan 0.000 0.521 468 G N -0.107 108.799 108.800 0.178 0.000 2.414 468 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.215 468 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.215 468 G C 1.884 176.856 174.900 0.119 0.000 1.188 468 G CA 1.112 46.311 45.100 0.165 0.000 0.783 468 G HN 0.217 nan 8.290 nan 0.000 0.537 469 V N 1.318 121.286 119.914 0.090 0.000 2.392 469 V HA -0.173 3.946 4.120 -0.001 0.000 0.249 469 V C 2.946 179.077 176.094 0.061 0.000 1.059 469 V CA 2.217 64.564 62.300 0.079 0.000 1.051 469 V CB -0.438 31.428 31.823 0.071 0.000 0.658 469 V HN 0.351 nan 8.190 nan 0.000 0.455 470 S N -1.376 114.367 115.700 0.072 0.000 2.561 470 S HA -0.046 4.424 4.470 -0.001 0.000 0.225 470 S C 0.979 175.647 174.600 0.113 0.000 0.977 470 S CA 0.715 58.971 58.200 0.094 0.000 0.926 470 S CB -0.414 62.868 63.200 0.137 0.000 0.769 470 S HN 0.724 nan 8.310 nan 0.000 0.533 471 D N 0.459 120.930 120.400 0.117 0.000 2.837 471 D HA -0.139 4.501 4.640 -0.001 0.000 0.230 471 D C -0.663 175.708 176.300 0.118 0.000 1.152 471 D CA 0.286 54.350 54.000 0.106 0.000 0.736 471 D CB -1.477 39.362 40.800 0.066 0.000 1.084 471 D HN 0.179 nan 8.370 nan 0.000 0.429 472 V N 1.044 121.061 119.914 0.172 0.000 2.461 472 V HA 0.170 4.290 4.120 -0.001 0.000 0.275 472 V C 0.796 176.990 176.094 0.166 0.000 1.047 472 V CA -0.426 61.956 62.300 0.136 0.000 0.955 472 V CB 1.514 33.400 31.823 0.105 0.000 0.988 472 V HN 0.259 nan 8.190 nan 0.000 0.471 473 D N 3.678 124.134 120.400 0.093 0.000 2.533 473 D HA -0.056 4.584 4.640 -0.001 0.000 0.236 473 D C 1.363 177.723 176.300 0.100 0.000 1.137 473 D CA 1.009 55.054 54.000 0.074 0.000 0.867 473 D CB 1.157 41.959 40.800 0.004 0.000 1.170 473 D HN 0.531 nan 8.370 nan 0.000 0.474 474 S N 2.645 118.395 115.700 0.083 0.000 2.356 474 S HA -0.204 4.265 4.470 -0.001 0.000 0.223 474 S C 1.600 175.915 174.600 -0.476 0.000 1.032 474 S CA 1.413 59.585 58.200 -0.046 0.000 1.005 474 S CB -0.289 62.935 63.200 0.041 0.000 0.867 474 S HN 0.668 nan 8.310 nan 0.000 0.449 475 E N 0.252 120.288 120.200 -0.273 0.000 2.274 475 E HA -0.058 4.291 4.350 -0.001 0.000 0.194 475 E C 1.907 178.334 176.600 -0.288 0.000 0.996 475 E CA 1.167 57.392 56.400 -0.292 0.000 0.840 475 E CB -1.119 28.480 29.700 -0.168 0.000 0.772 475 E HN 0.501 nan 8.360 nan 0.000 0.491 476 T N 1.897 116.319 114.554 -0.221 0.000 2.770 476 T HA -0.111 4.239 4.350 -0.001 0.000 0.263 476 T C 1.635 176.231 174.700 -0.172 0.000 1.039 476 T CA 1.422 63.429 62.100 -0.156 0.000 1.142 476 T CB -0.490 68.325 68.868 -0.088 0.000 0.868 476 T HN 0.543 nan 8.240 nan 0.000 0.435 477 W N 2.332 123.472 121.300 -0.266 0.000 2.402 477 W HA 0.044 4.704 4.660 -0.001 0.000 0.286 477 W C 1.413 177.822 176.519 -0.183 0.000 1.221 477 W CA 0.475 57.583 57.345 -0.395 0.000 1.257 477 W CB -0.565 28.337 29.460 -0.930 0.000 1.120 477 W HN 0.241 nan 8.180 nan 0.000 0.551 478 K N 1.105 121.063 120.400 -0.736 0.000 2.057 478 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 478 K C 2.567 179.032 176.600 -0.225 0.000 1.050 478 K CA 1.912 57.837 56.287 -0.603 0.000 0.935 478 K CB -0.506 31.522 32.500 -0.787 0.000 0.715 478 K HN 0.023 nan 8.250 nan 0.000 0.439 479 S N 0.695 116.272 115.700 -0.205 0.000 2.368 479 S HA -0.122 4.348 4.470 -0.001 0.000 0.225 479 S C 2.013 176.580 174.600 -0.055 0.000 1.030 479 S CA 1.125 59.258 58.200 -0.112 0.000 0.999 479 S CB -0.186 62.950 63.200 -0.108 0.000 0.844 479 S HN 0.084 nan 8.310 nan 0.000 0.459 480 V N 1.875 121.767 119.914 -0.037 0.000 2.427 480 V HA -0.083 4.037 4.120 -0.001 0.000 0.248 480 V C 2.421 178.542 176.094 0.045 0.000 1.051 480 V CA 1.632 63.933 62.300 0.001 0.000 1.048 480 V CB -0.714 31.109 31.823 -0.001 0.000 0.666 480 V HN 0.503 nan 8.190 nan 0.000 0.456 481 L N 0.295 121.578 121.223 0.100 0.000 2.042 481 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 481 L C 2.488 179.405 176.870 0.078 0.000 1.076 481 L CA 2.222 57.148 54.840 0.143 0.000 0.749 481 L CB -0.856 41.353 42.059 0.250 0.000 0.893 481 L HN 0.293 nan 8.230 nan 0.000 0.432 482 S N -0.806 114.916 115.700 0.037 0.000 2.399 482 S HA -0.213 4.257 4.470 -0.001 0.000 0.231 482 S C 1.872 176.480 174.600 0.014 0.000 1.022 482 S CA 1.346 59.557 58.200 0.019 0.000 0.983 482 S CB -0.274 62.921 63.200 -0.008 0.000 0.803 482 S HN 0.600 nan 8.310 nan 0.000 0.480 483 E N 0.647 120.852 120.200 0.009 0.000 2.107 483 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 483 E C 1.838 178.445 176.600 0.011 0.000 0.982 483 E CA 0.838 57.240 56.400 0.004 0.000 0.809 483 E CB 0.074 29.771 29.700 -0.004 0.000 0.756 483 E HN 0.280 nan 8.360 nan 0.000 0.459 484 V N 0.779 120.705 119.914 0.021 0.000 2.239 484 V HA -0.133 3.987 4.120 -0.001 0.000 0.242 484 V C 0.981 177.091 176.094 0.028 0.000 1.038 484 V CA 1.646 63.959 62.300 0.022 0.000 1.002 484 V CB -0.079 31.763 31.823 0.031 0.000 0.641 484 V HN 0.237 nan 8.190 nan 0.000 0.449 485 D N -0.765 119.660 120.400 0.042 0.000 2.446 485 D HA 0.221 4.861 4.640 -0.001 0.000 0.251 485 D C 0.857 177.182 176.300 0.041 0.000 1.137 485 D CA -0.414 53.612 54.000 0.043 0.000 0.890 485 D CB 1.576 42.411 40.800 0.057 0.000 1.071 485 D HN 0.057 nan 8.370 nan 0.000 0.528 486 K N 2.770 123.188 120.400 0.029 0.000 2.074 486 K HA -0.086 4.234 4.320 -0.001 0.000 0.209 486 K C 0.524 177.140 176.600 0.027 0.000 1.048 486 K CA 1.515 57.816 56.287 0.023 0.000 0.926 486 K CB 0.052 32.561 32.500 0.015 0.000 0.713 486 K HN 0.154 nan 8.250 nan 0.000 0.444 487 N N 1.384 120.102 118.700 0.031 0.000 2.320 487 N HA 0.023 4.762 4.740 -0.001 0.000 0.237 487 N C -0.973 174.562 175.510 0.042 0.000 1.129 487 N CA -0.064 53.005 53.050 0.032 0.000 0.854 487 N CB -0.525 37.978 38.487 0.027 0.000 1.083 487 N HN 0.481 nan 8.380 nan 0.000 0.504 488 N N 0.978 119.710 118.700 0.053 0.000 2.441 488 N HA -0.041 4.698 4.740 -0.001 0.000 0.251 488 N C -0.390 175.160 175.510 0.067 0.000 1.242 488 N CA -0.147 52.944 53.050 0.069 0.000 0.898 488 N CB 0.569 39.111 38.487 0.093 0.000 1.100 488 N HN -0.003 nan 8.380 nan 0.000 0.443 489 D N 0.535 120.977 120.400 0.070 0.000 3.008 489 D HA 0.243 4.883 4.640 -0.001 0.000 0.312 489 D C 0.729 177.074 176.300 0.075 0.000 1.361 489 D CA -0.612 53.425 54.000 0.063 0.000 0.858 489 D CB -0.392 40.438 40.800 0.051 0.000 1.098 489 D HN 0.941 nan 8.370 nan 0.000 0.482 490 G N 0.852 109.710 108.800 0.095 0.000 2.132 490 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.228 490 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.228 490 G C -0.239 174.732 174.900 0.117 0.000 1.000 490 G CA 0.136 45.303 45.100 0.112 0.000 0.693 490 G HN 0.782 nan 8.290 nan 0.000 0.515 491 E N -2.177 118.096 120.200 0.122 0.000 2.388 491 E HA 0.602 4.952 4.350 -0.001 0.000 0.281 491 E C -0.684 175.998 176.600 0.136 0.000 1.046 491 E CA -0.773 55.699 56.400 0.119 0.000 0.825 491 E CB 1.916 31.672 29.700 0.093 0.000 1.243 491 E HN 1.240 nan 8.360 nan 0.000 0.438 492 V N -0.865 119.144 119.914 0.157 0.000 2.876 492 V HA 0.633 4.753 4.120 -0.001 0.000 0.312 492 V C -0.606 175.620 176.094 0.221 0.000 1.085 492 V CA -0.762 61.645 62.300 0.179 0.000 0.945 492 V CB 1.573 33.530 31.823 0.222 0.000 1.017 492 V HN 0.896 nan 8.190 nan 0.000 0.428 493 D N 2.466 122.972 120.400 0.177 0.000 2.478 493 D HA 0.209 4.849 4.640 -0.001 0.000 0.269 493 D C 0.849 177.165 176.300 0.028 0.000 1.232 493 D CA -0.636 53.480 54.000 0.192 0.000 1.059 493 D CB 0.549 41.424 40.800 0.124 0.000 1.104 493 D HN 0.482 nan 8.370 nan 0.000 0.566 494 F N 0.067 119.775 119.950 -0.405 0.000 2.134 494 F HA -0.117 4.410 4.527 -0.001 0.000 0.299 494 F C 1.823 177.414 175.800 -0.347 0.000 1.097 494 F CA 1.996 59.454 58.000 -0.904 0.000 1.264 494 F CB -0.358 38.053 39.000 -0.981 0.000 1.001 494 F HN 0.419 nan 8.300 nan 0.000 0.479 495 D N -0.119 120.085 120.400 -0.326 0.000 2.117 495 D HA -0.195 4.445 4.640 -0.001 0.000 0.197 495 D C 2.038 178.173 176.300 -0.274 0.000 0.987 495 D CA 1.791 55.594 54.000 -0.330 0.000 0.829 495 D CB -0.146 40.601 40.800 -0.089 0.000 0.961 495 D HN 0.506 nan 8.370 nan 0.000 0.460 496 E N -0.945 119.177 120.200 -0.130 0.000 2.077 496 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 496 E C 1.855 178.441 176.600 -0.023 0.000 0.989 496 E CA 0.694 57.071 56.400 -0.039 0.000 0.800 496 E CB -0.261 29.466 29.700 0.046 0.000 0.746 496 E HN 0.340 nan 8.360 nan 0.000 0.452 497 F N 1.978 121.802 119.950 -0.209 0.000 2.095 497 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 497 F C 2.461 178.096 175.800 -0.274 0.000 1.104 497 F CA 1.888 59.782 58.000 -0.176 0.000 1.232 497 F CB -0.265 38.643 39.000 -0.153 0.000 0.987 497 F HN -0.056 nan 8.300 nan 0.000 0.475 498 Q N -0.083 119.367 119.800 -0.583 0.000 2.050 498 Q HA -0.271 4.069 4.340 -0.001 0.000 0.202 498 Q C 2.287 178.092 176.000 -0.326 0.000 0.980 498 Q CA 2.027 57.440 55.803 -0.651 0.000 0.840 498 Q CB -0.243 27.989 28.738 -0.843 0.000 0.898 498 Q HN 0.582 nan 8.270 nan 0.000 0.424 499 Q N -0.278 119.383 119.800 -0.231 0.000 2.096 499 Q HA -0.208 4.132 4.340 -0.001 0.000 0.204 499 Q C 2.164 178.115 176.000 -0.082 0.000 0.982 499 Q CA 1.887 57.624 55.803 -0.110 0.000 0.850 499 Q CB -0.122 28.573 28.738 -0.072 0.000 0.901 499 Q HN 0.485 nan 8.270 nan 0.000 0.422 500 M N 0.145 119.689 119.600 -0.094 0.000 2.080 500 M HA -0.216 4.263 4.480 -0.001 0.000 0.260 500 M C 2.147 178.403 176.300 -0.074 0.000 1.068 500 M CA 1.490 56.763 55.300 -0.046 0.000 1.109 500 M CB -0.357 32.266 32.600 0.037 0.000 1.342 500 M HN 0.239 nan 8.290 nan 0.000 0.405 501 L N -0.154 120.971 121.223 -0.164 0.000 2.083 501 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 501 L C 2.393 179.273 176.870 0.016 0.000 1.083 501 L CA 1.108 55.904 54.840 -0.074 0.000 0.752 501 L CB -0.740 41.257 42.059 -0.104 0.000 0.899 501 L HN 0.356 nan 8.230 nan 0.000 0.433 502 L N -0.189 121.053 121.223 0.031 0.000 2.017 502 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 502 L C 2.670 179.530 176.870 -0.016 0.000 1.073 502 L CA 1.502 56.353 54.840 0.018 0.000 0.745 502 L CB -0.439 41.633 42.059 0.022 0.000 0.894 502 L HN 0.224 nan 8.230 nan 0.000 0.432 503 K N 0.014 120.401 120.400 -0.021 0.000 2.148 503 K HA -0.115 4.204 4.320 -0.001 0.000 0.204 503 K C 1.905 178.486 176.600 -0.030 0.000 1.050 503 K CA 0.999 57.271 56.287 -0.025 0.000 0.942 503 K CB -0.122 32.365 32.500 -0.022 0.000 0.724 503 K HN 0.282 nan 8.250 nan 0.000 0.446 504 L N 0.618 121.822 121.223 -0.032 0.000 2.610 504 L HA -0.056 4.284 4.340 -0.001 0.000 0.232 504 L C 1.399 178.253 176.870 -0.027 0.000 1.149 504 L CA 0.210 55.028 54.840 -0.036 0.000 0.872 504 L CB -0.066 41.966 42.059 -0.045 0.000 0.992 504 L HN 0.346 nan 8.230 nan 0.000 0.447 505 C N -2.535 116.748 119.300 -0.029 0.000 2.778 505 C HA 0.662 5.122 4.460 -0.001 0.000 0.252 505 C C 1.341 176.306 174.990 -0.042 0.000 1.693 505 C CA -0.491 58.505 59.018 -0.038 0.000 1.724 505 C CB -0.674 27.034 27.740 -0.052 0.000 3.153 505 C HN 0.577 nan 8.230 nan 0.000 0.493 506 G N 2.086 110.864 108.800 -0.036 0.000 2.246 506 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.273 506 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.273 506 G C -0.321 174.558 174.900 -0.035 0.000 1.055 506 G CA 0.516 45.596 45.100 -0.034 0.000 0.851 506 G HN 0.780 nan 8.290 nan 0.000 0.500 507 N N 0.000 118.680 118.700 -0.034 0.000 1.763 507 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 507 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 507 N CB 0.000 38.462 38.487 -0.041 0.000 1.341 507 N HN 0.000 nan 8.380 nan 0.000 0.667