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 3abq_1_B DATA FIRST_RESID 44 DATA SEQUENCE ALDLGSAEAK AWIGVENPHR ADVLTELRRS TVARVCTGRA GPRPRTQALL DATA SEQUENCE RFLADHSRSK DTVLKEVPEE WVKAQGLLEV RSEISDKNLY LTRPDMGRRL DATA SEQUENCE CAEAVEALKA QCVANPDVQV VISDGLSTDA ITVNYEEILP PLMAGLKQAG DATA SEQUENCE LKVGTPFFVR YGRVKIEDQI GEILGAKVVI LLVGERPGLG QSESLSCYAV DATA SEQUENCE YSPRMATTVE ADRTCISNIH QGGTPPVEAA AVIVDLAKRM LEQKASGINM DATA SEQUENCE TR 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.564 177.584 -0.033 0.000 1.274 44 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 44 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 45 L N 2.094 123.289 121.223 -0.046 0.000 2.438 45 L HA 0.703 5.043 4.340 -0.000 0.000 0.270 45 L C -1.131 175.712 176.870 -0.046 0.000 0.972 45 L CA -0.166 54.643 54.840 -0.052 0.000 0.831 45 L CB 1.856 43.862 42.059 -0.089 0.000 1.273 45 L HN 0.659 nan 8.230 nan 0.000 0.405 46 D N 4.248 124.630 120.400 -0.031 0.000 2.316 46 D HA 0.188 4.828 4.640 -0.000 0.000 0.245 46 D C 1.055 177.341 176.300 -0.024 0.000 1.171 46 D CA 0.032 54.018 54.000 -0.024 0.000 0.856 46 D CB 1.207 41.998 40.800 -0.014 0.000 1.090 46 D HN 0.662 nan 8.370 nan 0.000 0.476 47 L N 2.993 124.200 121.223 -0.026 0.000 2.353 47 L HA -0.013 4.327 4.340 -0.000 0.000 0.220 47 L C 2.157 179.025 176.870 -0.004 0.000 1.133 47 L CA 1.023 55.850 54.840 -0.022 0.000 0.798 47 L CB 0.034 42.082 42.059 -0.018 0.000 0.922 47 L HN 0.498 nan 8.230 nan 0.000 0.445 48 G N -1.045 107.752 108.800 -0.004 0.000 3.042 48 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.212 48 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.212 48 G C 0.776 175.680 174.900 0.007 0.000 1.166 48 G CA 0.382 45.483 45.100 0.001 0.000 0.767 48 G HN 0.398 nan 8.290 nan 0.000 0.546 49 S N -0.390 115.314 115.700 0.007 0.000 2.624 49 S HA 0.564 5.034 4.470 -0.000 0.000 0.263 49 S C 1.722 176.337 174.600 0.025 0.000 1.287 49 S CA 0.241 58.449 58.200 0.012 0.000 0.990 49 S CB 1.639 64.844 63.200 0.008 0.000 0.950 49 S HN 0.367 nan 8.310 nan 0.000 0.561 50 A N 0.170 123.006 122.820 0.027 0.000 1.969 50 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 50 A C 2.132 179.747 177.584 0.052 0.000 1.169 50 A CA 1.528 53.587 52.037 0.037 0.000 0.635 50 A CB -1.099 17.919 19.000 0.031 0.000 0.810 50 A HN 1.006 nan 8.150 nan 0.000 0.445 51 E N 0.016 120.245 120.200 0.049 0.000 2.077 51 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 51 E C 2.121 178.780 176.600 0.098 0.000 0.989 51 E CA 1.003 57.444 56.400 0.068 0.000 0.800 51 E CB -0.251 29.478 29.700 0.048 0.000 0.746 51 E HN 0.531 nan 8.360 nan 0.000 0.452 52 A N 1.254 124.111 122.820 0.062 0.000 1.902 52 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 52 A C 2.020 179.686 177.584 0.137 0.000 1.181 52 A CA 1.655 53.731 52.037 0.064 0.000 0.623 52 A CB -0.340 18.666 19.000 0.010 0.000 0.818 52 A HN 0.152 nan 8.150 nan 0.000 0.443 53 K N -0.582 119.881 120.400 0.105 0.000 2.211 53 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 53 K C 1.779 178.454 176.600 0.125 0.000 1.050 53 K CA 0.922 57.272 56.287 0.106 0.000 0.945 53 K CB -0.149 32.392 32.500 0.069 0.000 0.732 53 K HN 0.436 nan 8.250 nan 0.000 0.451 54 A N 0.259 123.158 122.820 0.132 0.000 2.275 54 A HA -0.016 4.304 4.320 -0.000 0.000 0.212 54 A C -0.050 177.625 177.584 0.152 0.000 1.201 54 A CA -0.525 51.580 52.037 0.112 0.000 0.843 54 A CB -0.336 18.714 19.000 0.083 0.000 0.873 54 A HN 0.426 nan 8.150 nan 0.000 0.492 55 W N 1.977 123.288 121.300 0.018 0.000 2.417 55 W HA 0.268 4.928 4.660 0.000 0.000 0.332 55 W C -0.518 176.012 176.519 0.019 0.000 1.413 55 W CA -0.342 57.013 57.345 0.018 0.000 1.299 55 W CB 0.182 29.654 29.460 0.020 0.000 1.304 55 W HN 0.100 nan 8.180 nan 0.000 0.565 56 I N 7.423 127.698 120.570 -0.492 0.000 2.365 56 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 56 I C 1.255 176.625 176.117 -1.245 0.000 1.004 56 I CA -0.031 60.887 61.300 -0.638 0.000 1.311 56 I CB 0.568 38.378 38.000 -0.316 0.000 1.401 56 I HN 0.805 nan 8.210 nan 0.000 0.491 57 G N 5.554 113.642 108.800 -1.187 0.000 3.062 57 G HA2 0.170 4.130 3.960 -0.000 0.000 0.228 57 G HA3 0.170 4.130 3.960 -0.000 0.000 0.228 57 G C 0.408 175.036 174.900 -0.453 0.000 1.094 57 G CA 0.057 44.412 45.100 -1.242 0.000 0.782 57 G HN 0.380 nan 8.290 nan 0.000 0.541 58 V N 1.917 121.635 119.914 -0.326 0.000 2.617 58 V HA 0.011 4.131 4.120 -0.000 0.000 0.304 58 V C 1.371 177.400 176.094 -0.108 0.000 1.040 58 V CA 0.148 62.350 62.300 -0.162 0.000 1.149 58 V CB 1.132 32.882 31.823 -0.122 0.000 0.914 58 V HN 0.273 nan 8.190 nan 0.000 0.487 59 E N 3.339 123.505 120.200 -0.056 0.000 1.998 59 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 59 E C 0.429 177.019 176.600 -0.017 0.000 0.994 59 E CA 1.081 57.468 56.400 -0.022 0.000 0.835 59 E CB -0.017 29.682 29.700 -0.001 0.000 0.786 59 E HN 0.684 nan 8.360 nan 0.000 0.467 60 N N 2.232 120.927 118.700 -0.008 0.000 2.816 60 N HA 0.222 4.962 4.740 -0.000 0.000 0.236 60 N C -2.327 173.186 175.510 0.004 0.000 1.076 60 N CA -0.838 52.211 53.050 -0.002 0.000 0.902 60 N CB 1.273 39.764 38.487 0.006 0.000 1.149 60 N HN 0.105 nan 8.380 nan 0.000 0.506 61 P HA 0.035 nan 4.420 nan 0.000 0.271 61 P C 0.936 178.256 177.300 0.033 0.000 1.216 61 P CA -0.037 63.067 63.100 0.006 0.000 0.771 61 P CB 1.419 33.106 31.700 -0.023 0.000 0.864 62 H N 3.613 122.668 119.070 -0.025 0.000 2.387 62 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 62 H C 0.101 175.417 175.328 -0.019 0.000 1.090 62 H CA 1.063 57.099 56.048 -0.020 0.000 1.332 62 H CB 0.610 30.361 29.762 -0.018 0.000 1.386 62 H HN 0.377 nan 8.280 nan 0.000 0.516 63 R N -0.453 120.025 120.500 -0.037 0.000 2.921 63 R HA 0.281 4.621 4.340 -0.000 0.000 0.269 63 R C 0.219 176.499 176.300 -0.032 0.000 1.696 63 R CA 0.295 56.347 56.100 -0.082 0.000 1.161 63 R CB 0.619 30.893 30.300 -0.042 0.000 1.337 63 R HN 0.192 nan 8.270 nan 0.000 0.496 64 A N 1.933 124.727 122.820 -0.044 0.000 2.066 64 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 64 A C 1.360 178.924 177.584 -0.033 0.000 1.157 64 A CA 1.484 53.498 52.037 -0.038 0.000 0.670 64 A CB -0.072 18.904 19.000 -0.041 0.000 0.804 64 A HN 0.799 nan 8.150 nan 0.000 0.453 65 D N 0.171 120.553 120.400 -0.030 0.000 2.149 65 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 65 D C 1.750 178.040 176.300 -0.017 0.000 0.972 65 D CA 1.341 55.328 54.000 -0.023 0.000 0.835 65 D CB -1.037 39.750 40.800 -0.022 0.000 0.966 65 D HN 0.214 nan 8.370 nan 0.000 0.476 66 V N 1.255 121.161 119.914 -0.013 0.000 2.332 66 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 66 V C 2.838 178.925 176.094 -0.010 0.000 1.055 66 V CA 1.234 63.531 62.300 -0.005 0.000 1.038 66 V CB -0.631 31.198 31.823 0.010 0.000 0.651 66 V HN 0.197 nan 8.190 nan 0.000 0.450 67 L N 0.469 121.681 121.223 -0.019 0.000 2.012 67 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 67 L C 2.860 179.710 176.870 -0.034 0.000 1.073 67 L CA 2.326 57.146 54.840 -0.032 0.000 0.748 67 L CB -1.206 40.822 42.059 -0.052 0.000 0.891 67 L HN 0.606 nan 8.230 nan 0.000 0.431 68 T N -3.099 111.437 114.554 -0.030 0.000 2.746 68 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 68 T C 1.647 176.339 174.700 -0.013 0.000 1.039 68 T CA 1.451 63.537 62.100 -0.023 0.000 1.142 68 T CB -0.381 68.477 68.868 -0.017 0.000 0.866 68 T HN 0.429 nan 8.240 nan 0.000 0.444 69 E N 0.413 120.607 120.200 -0.011 0.000 2.110 69 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 69 E C 2.047 178.644 176.600 -0.005 0.000 0.988 69 E CA 0.740 57.136 56.400 -0.006 0.000 0.804 69 E CB -0.154 29.543 29.700 -0.005 0.000 0.745 69 E HN 0.349 nan 8.360 nan 0.000 0.458 70 L N 0.970 122.188 121.223 -0.008 0.000 2.056 70 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 70 L C 2.637 179.504 176.870 -0.006 0.000 1.078 70 L CA 1.492 56.328 54.840 -0.007 0.000 0.749 70 L CB -0.710 41.343 42.059 -0.011 0.000 0.901 70 L HN 0.062 nan 8.230 nan 0.000 0.433 71 R N -0.411 120.082 120.500 -0.011 0.000 2.096 71 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 71 R C 2.351 178.654 176.300 0.005 0.000 1.127 71 R CA 1.319 57.415 56.100 -0.005 0.000 0.968 71 R CB -0.205 30.086 30.300 -0.015 0.000 0.861 71 R HN 0.202 nan 8.270 nan 0.000 0.440 72 R N -0.528 119.974 120.500 0.003 0.000 2.148 72 R HA -0.032 4.308 4.340 -0.000 0.000 0.227 72 R C 1.860 178.164 176.300 0.007 0.000 1.103 72 R CA 1.438 57.542 56.100 0.007 0.000 0.983 72 R CB -0.056 30.247 30.300 0.004 0.000 0.874 72 R HN 0.355 nan 8.270 nan 0.000 0.451 73 S N -1.234 114.468 115.700 0.005 0.000 2.558 73 S HA 0.013 4.483 4.470 -0.000 0.000 0.217 73 S C 0.646 175.250 174.600 0.007 0.000 0.975 73 S CA 0.078 58.281 58.200 0.004 0.000 0.912 73 S CB 0.514 63.715 63.200 0.002 0.000 0.776 73 S HN 0.088 nan 8.310 nan 0.000 0.526 74 T N -0.705 113.855 114.554 0.011 0.000 2.868 74 T HA 0.492 4.842 4.350 -0.000 0.000 0.306 74 T C 0.113 174.826 174.700 0.023 0.000 1.224 74 T CA -0.481 61.629 62.100 0.016 0.000 1.012 74 T CB 1.804 70.681 68.868 0.016 0.000 1.221 74 T HN -0.134 nan 8.240 nan 0.000 0.499 75 V N 2.100 122.031 119.914 0.028 0.000 3.608 75 V HA 0.399 4.519 4.120 -0.000 0.000 0.269 75 V C 1.499 177.617 176.094 0.039 0.000 1.245 75 V CA 0.652 62.973 62.300 0.036 0.000 1.138 75 V CB -0.590 31.259 31.823 0.043 0.000 0.841 75 V HN 0.969 nan 8.190 nan 0.000 0.451 76 A N 0.593 123.435 122.820 0.036 0.000 2.445 76 A HA 0.257 4.577 4.320 -0.000 0.000 0.242 76 A C 0.698 178.309 177.584 0.046 0.000 1.075 76 A CA -0.122 51.939 52.037 0.041 0.000 0.777 76 A CB -0.049 18.972 19.000 0.035 0.000 1.013 76 A HN 0.507 nan 8.150 nan 0.000 0.493 77 R N 1.189 121.726 120.500 0.062 0.000 4.556 77 R HA 0.223 4.563 4.340 -0.000 0.000 0.197 77 R C 0.152 176.486 176.300 0.057 0.000 1.791 77 R CA -0.145 56.001 56.100 0.077 0.000 1.526 77 R CB -0.788 29.583 30.300 0.118 0.000 1.410 77 R HN 0.609 nan 8.270 nan 0.000 0.826 78 V N -2.817 117.116 119.914 0.031 0.000 3.170 78 V HA 0.185 4.305 4.120 -0.000 0.000 0.309 78 V C 1.091 177.172 176.094 -0.022 0.000 1.071 78 V CA -1.137 61.167 62.300 0.007 0.000 1.063 78 V CB 1.434 33.257 31.823 0.001 0.000 1.123 78 V HN 0.762 nan 8.190 nan 0.000 0.464 79 C N 0.485 119.756 119.300 -0.049 0.000 4.397 79 C HA -0.158 4.302 4.460 -0.000 0.000 0.291 79 C C 1.761 176.637 174.990 -0.189 0.000 1.408 79 C CA 1.044 60.001 59.018 -0.103 0.000 1.971 79 C CB -3.385 24.294 27.740 -0.102 0.000 1.258 79 C HN 1.364 nan 8.230 nan 0.000 0.795 80 T N -1.980 112.491 114.554 -0.137 0.000 3.081 80 T HA 0.437 4.787 4.350 -0.000 0.000 0.250 80 T C 1.312 175.893 174.700 -0.199 0.000 1.100 80 T CA 1.322 63.305 62.100 -0.195 0.000 1.038 80 T CB 0.338 69.238 68.868 0.053 0.000 0.962 80 T HN 2.396 nan 8.240 nan 0.000 0.516 81 G N 2.150 110.869 108.800 -0.135 0.000 2.598 81 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.244 81 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.244 81 G C -0.435 174.454 174.900 -0.019 0.000 1.302 81 G CA -0.193 44.855 45.100 -0.087 0.000 0.903 81 G HN 1.044 nan 8.290 nan 0.000 0.575 82 R N -1.537 118.965 120.500 0.003 0.000 2.728 82 R HA 0.743 5.083 4.340 -0.000 0.000 0.274 82 R C -0.893 175.426 176.300 0.031 0.000 1.030 82 R CA -0.413 55.699 56.100 0.019 0.000 0.876 82 R CB 1.107 31.409 30.300 0.003 0.000 1.259 82 R HN 2.220 nan 8.270 nan 0.000 0.468 83 A N 1.096 123.933 122.820 0.029 0.000 2.363 83 A HA 0.675 4.995 4.320 -0.000 0.000 0.296 83 A C 0.755 178.346 177.584 0.013 0.000 1.237 83 A CA 0.039 52.091 52.037 0.026 0.000 0.773 83 A CB 0.727 19.747 19.000 0.033 0.000 1.153 83 A HN 1.460 nan 8.150 nan 0.000 0.473 84 G N 3.621 112.427 108.800 0.009 0.000 2.622 84 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.307 84 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.307 84 G C -0.942 173.958 174.900 -0.000 0.000 1.226 84 G CA 0.570 45.671 45.100 0.003 0.000 0.997 84 G HN 0.820 nan 8.290 nan 0.000 0.551 85 P HA 0.260 nan 4.420 nan 0.000 0.261 85 P C 0.380 177.673 177.300 -0.011 0.000 1.268 85 P CA 0.244 63.340 63.100 -0.008 0.000 0.833 85 P CB 0.361 32.055 31.700 -0.010 0.000 1.231 86 R N 0.811 121.306 120.500 -0.008 0.000 2.573 86 R HA 0.514 4.854 4.340 -0.000 0.000 0.272 86 R C -2.452 173.846 176.300 -0.003 0.000 1.009 86 R CA -2.781 53.311 56.100 -0.013 0.000 1.059 86 R CB -0.922 29.371 30.300 -0.012 0.000 1.112 86 R HN -0.008 nan 8.270 nan 0.000 0.517 87 P HA 0.148 nan 4.420 nan 0.000 0.272 87 P C -0.163 177.168 177.300 0.051 0.000 1.223 87 P CA -0.155 62.955 63.100 0.016 0.000 0.784 87 P CB 0.547 32.237 31.700 -0.016 0.000 0.923 88 R N 0.722 121.288 120.500 0.111 0.000 2.738 88 R HA 0.122 4.462 4.340 -0.000 0.000 0.268 88 R C 1.371 177.747 176.300 0.126 0.000 1.062 88 R CA 0.083 56.281 56.100 0.162 0.000 1.158 88 R CB -0.220 30.278 30.300 0.330 0.000 1.046 88 R HN 0.475 nan 8.270 nan 0.000 0.493 89 T N 1.055 115.656 114.554 0.078 0.000 2.708 89 T HA -0.234 4.116 4.350 -0.000 0.000 0.266 89 T C 1.755 176.438 174.700 -0.029 0.000 1.037 89 T CA 1.529 63.637 62.100 0.014 0.000 1.146 89 T CB -0.109 68.754 68.868 -0.009 0.000 0.865 89 T HN 0.587 nan 8.240 nan 0.000 0.435 90 Q N 0.600 120.322 119.800 -0.131 0.000 2.124 90 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 90 Q C 2.447 178.388 176.000 -0.099 0.000 0.977 90 Q CA 1.476 57.097 55.803 -0.304 0.000 0.850 90 Q CB -0.311 27.865 28.738 -0.937 0.000 0.901 90 Q HN 0.552 nan 8.270 nan 0.000 0.429 91 A N 0.605 123.494 122.820 0.115 0.000 1.902 91 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 91 A C 1.971 179.652 177.584 0.162 0.000 1.181 91 A CA 1.369 53.545 52.037 0.232 0.000 0.623 91 A CB -0.745 18.441 19.000 0.311 0.000 0.818 91 A HN 0.502 nan 8.150 nan 0.000 0.443 92 L N -0.207 121.071 121.223 0.093 0.000 2.056 92 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 92 L C 2.240 179.176 176.870 0.109 0.000 1.078 92 L CA 1.621 56.496 54.840 0.058 0.000 0.749 92 L CB -0.471 41.588 42.059 -0.001 0.000 0.901 92 L HN 0.395 nan 8.230 nan 0.000 0.433 93 L N -0.680 120.580 121.223 0.061 0.000 2.046 93 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 93 L C 2.812 179.728 176.870 0.078 0.000 1.077 93 L CA 1.665 56.534 54.840 0.049 0.000 0.747 93 L CB -0.550 41.502 42.059 -0.012 0.000 0.896 93 L HN 0.312 nan 8.230 nan 0.000 0.432 94 R N -0.413 120.137 120.500 0.083 0.000 2.090 94 R HA -0.184 4.156 4.340 -0.000 0.000 0.228 94 R C 2.368 178.746 176.300 0.130 0.000 1.110 94 R CA 1.167 57.317 56.100 0.084 0.000 0.973 94 R CB -0.262 30.085 30.300 0.079 0.000 0.869 94 R HN 0.170 nan 8.270 nan 0.000 0.440 95 F N 0.842 120.814 119.950 0.037 0.000 2.095 95 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 95 F C 1.603 177.437 175.800 0.056 0.000 1.104 95 F CA 1.344 59.367 58.000 0.038 0.000 1.232 95 F CB -0.197 38.817 39.000 0.025 0.000 0.987 95 F HN 0.020 nan 8.300 nan 0.000 0.475 96 L N 0.213 121.652 121.223 0.360 0.000 2.093 96 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 96 L C 2.695 179.651 176.870 0.142 0.000 1.085 96 L CA 1.762 56.764 54.840 0.269 0.000 0.755 96 L CB -1.897 40.278 42.059 0.193 0.000 0.904 96 L HN 0.236 nan 8.230 nan 0.000 0.435 97 A N -0.661 122.212 122.820 0.088 0.000 1.877 97 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 97 A C 2.038 179.630 177.584 0.013 0.000 1.186 97 A CA 1.819 53.879 52.037 0.038 0.000 0.620 97 A CB -0.635 18.379 19.000 0.023 0.000 0.822 97 A HN 0.374 nan 8.150 nan 0.000 0.443 98 D N -1.412 118.983 120.400 -0.008 0.000 2.144 98 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 98 D C 1.734 178.013 176.300 -0.034 0.000 0.984 98 D CA 1.375 55.345 54.000 -0.049 0.000 0.834 98 D CB -0.545 40.190 40.800 -0.108 0.000 0.955 98 D HN 0.744 nan 8.370 nan 0.000 0.465 99 H N 0.262 119.237 119.070 -0.158 0.000 2.357 99 H HA -0.110 4.446 4.556 0.000 0.000 0.301 99 H C 2.145 177.441 175.328 -0.053 0.000 1.082 99 H CA 1.624 57.596 56.048 -0.125 0.000 1.342 99 H CB 0.398 30.108 29.762 -0.085 0.000 1.389 99 H HN 0.132 nan 8.280 nan 0.000 0.511 100 S N 0.401 116.062 115.700 -0.065 0.000 2.383 100 S HA -0.220 4.250 4.470 -0.000 0.000 0.229 100 S C 2.244 176.784 174.600 -0.100 0.000 1.030 100 S CA 1.455 59.589 58.200 -0.110 0.000 1.002 100 S CB -0.381 62.795 63.200 -0.039 0.000 0.829 100 S HN 0.438 nan 8.310 nan 0.000 0.467 101 R N 0.641 121.101 120.500 -0.066 0.000 2.119 101 R HA 0.105 4.445 4.340 -0.000 0.000 0.222 101 R C 2.530 178.791 176.300 -0.064 0.000 1.088 101 R CA 1.188 57.255 56.100 -0.056 0.000 0.984 101 R CB -0.639 29.637 30.300 -0.040 0.000 0.884 101 R HN 0.476 nan 8.270 nan 0.000 0.447 102 S N 0.367 116.027 115.700 -0.067 0.000 2.368 102 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 102 S C 1.594 176.151 174.600 -0.072 0.000 1.030 102 S CA 1.108 59.277 58.200 -0.052 0.000 0.999 102 S CB -0.061 63.138 63.200 -0.002 0.000 0.844 102 S HN 0.263 nan 8.310 nan 0.000 0.459 103 K N 1.256 121.569 120.400 -0.144 0.000 2.103 103 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 103 K C 1.632 178.185 176.600 -0.079 0.000 1.048 103 K CA 1.361 57.563 56.287 -0.141 0.000 0.930 103 K CB -0.784 31.581 32.500 -0.226 0.000 0.716 103 K HN 0.454 nan 8.250 nan 0.000 0.444 104 D N -0.001 120.355 120.400 -0.073 0.000 2.183 104 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 104 D C 1.860 178.134 176.300 -0.043 0.000 0.969 104 D CA 1.560 55.528 54.000 -0.052 0.000 0.842 104 D CB -0.182 40.588 40.800 -0.051 0.000 0.957 104 D HN 0.387 nan 8.370 nan 0.000 0.484 105 T N -1.204 113.323 114.554 -0.045 0.000 2.995 105 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 105 T C 2.116 176.799 174.700 -0.028 0.000 1.091 105 T CA 1.129 63.203 62.100 -0.042 0.000 1.128 105 T CB -0.562 68.279 68.868 -0.045 0.000 0.891 105 T HN 0.110 nan 8.240 nan 0.000 0.492 106 V N -0.262 119.643 119.914 -0.014 0.000 2.667 106 V HA 0.214 4.334 4.120 -0.000 0.000 0.252 106 V C 2.146 178.251 176.094 0.019 0.000 1.065 106 V CA 1.074 63.381 62.300 0.012 0.000 1.083 106 V CB -0.838 31.001 31.823 0.027 0.000 0.692 106 V HN 0.512 nan 8.190 nan 0.000 0.468 107 L N 0.382 121.607 121.223 0.003 0.000 2.513 107 L HA 0.220 4.560 4.340 -0.000 0.000 0.222 107 L C 1.428 178.299 176.870 0.001 0.000 1.096 107 L CA 0.174 55.021 54.840 0.012 0.000 0.857 107 L CB -0.114 41.947 42.059 0.003 0.000 1.026 107 L HN 0.429 nan 8.230 nan 0.000 0.469 108 K N 1.326 121.713 120.400 -0.022 0.000 2.326 108 K HA 0.254 4.574 4.320 -0.000 0.000 0.275 108 K C -0.645 175.923 176.600 -0.053 0.000 1.018 108 K CA -0.137 56.126 56.287 -0.041 0.000 0.962 108 K CB 0.931 33.394 32.500 -0.061 0.000 0.953 108 K HN 0.021 nan 8.250 nan 0.000 0.475 109 E N 1.954 122.119 120.200 -0.059 0.000 2.238 109 E HA 0.153 4.503 4.350 -0.000 0.000 0.267 109 E C -1.094 175.431 176.600 -0.124 0.000 0.887 109 E CA -1.188 55.166 56.400 -0.077 0.000 0.769 109 E CB 2.578 32.260 29.700 -0.031 0.000 1.187 109 E HN 0.400 nan 8.360 nan 0.000 0.416 110 V N 3.902 123.707 119.914 -0.182 0.000 2.585 110 V HA 0.096 4.216 4.120 -0.000 0.000 0.296 110 V C -2.174 173.829 176.094 -0.153 0.000 1.035 110 V CA -1.371 60.769 62.300 -0.267 0.000 1.084 110 V CB 0.489 32.042 31.823 -0.451 0.000 0.953 110 V HN 0.539 nan 8.190 nan 0.000 0.483 111 P HA 0.081 nan 4.420 nan 0.000 0.266 111 P C 0.397 177.695 177.300 -0.004 0.000 1.193 111 P CA 0.122 63.206 63.100 -0.026 0.000 0.770 111 P CB 0.527 32.234 31.700 0.011 0.000 0.836 112 E N 1.437 121.635 120.200 -0.003 0.000 2.160 112 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 112 E C 1.562 178.162 176.600 -0.000 0.000 0.991 112 E CA 1.323 57.722 56.400 -0.002 0.000 0.810 112 E CB -0.255 29.452 29.700 0.011 0.000 0.742 112 E HN 0.544 nan 8.360 nan 0.000 0.466 113 E N -0.513 119.697 120.200 0.017 0.000 2.106 113 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 113 E C 1.903 178.508 176.600 0.009 0.000 0.984 113 E CA 0.819 57.225 56.400 0.009 0.000 0.806 113 E CB -0.484 29.228 29.700 0.020 0.000 0.750 113 E HN 0.446 nan 8.360 nan 0.000 0.458 114 W N 2.236 123.447 121.300 -0.149 0.000 2.381 114 W HA -0.162 4.498 4.660 -0.000 0.000 0.301 114 W C 2.154 178.519 176.519 -0.257 0.000 1.205 114 W CA 1.295 58.529 57.345 -0.187 0.000 1.285 114 W CB -0.161 29.175 29.460 -0.206 0.000 1.133 114 W HN -0.205 nan 8.180 nan 0.000 0.521 115 V N 1.402 121.281 119.914 -0.058 0.000 2.332 115 V HA -0.365 3.755 4.120 -0.000 0.000 0.248 115 V C 2.416 178.328 176.094 -0.304 0.000 1.055 115 V CA 2.442 64.558 62.300 -0.306 0.000 1.038 115 V CB -1.081 30.581 31.823 -0.268 0.000 0.651 115 V HN 0.217 nan 8.190 nan 0.000 0.450 116 K N 0.118 120.408 120.400 -0.183 0.000 2.097 116 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 116 K C 2.127 178.612 176.600 -0.191 0.000 1.050 116 K CA 1.384 57.588 56.287 -0.139 0.000 0.938 116 K CB -0.262 32.192 32.500 -0.077 0.000 0.718 116 K HN 0.448 nan 8.250 nan 0.000 0.442 117 A N 0.651 123.312 122.820 -0.264 0.000 2.067 117 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 117 A C 1.695 179.063 177.584 -0.360 0.000 1.158 117 A CA 0.906 52.776 52.037 -0.279 0.000 0.661 117 A CB -0.151 18.683 19.000 -0.276 0.000 0.801 117 A HN 0.316 nan 8.150 nan 0.000 0.452 118 Q N -1.054 118.420 119.800 -0.543 0.000 2.482 118 Q HA 0.123 4.463 4.340 -0.000 0.000 0.209 118 Q C 1.171 177.047 176.000 -0.207 0.000 0.961 118 Q CA 0.707 56.230 55.803 -0.466 0.000 0.945 118 Q CB -0.336 27.885 28.738 -0.861 0.000 1.012 118 Q HN 0.960 nan 8.270 nan 0.000 0.515 119 G N 0.996 109.691 108.800 -0.175 0.000 2.160 119 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 119 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 119 G C -0.187 174.690 174.900 -0.038 0.000 1.022 119 G CA 0.017 45.069 45.100 -0.080 0.000 0.741 119 G HN 0.295 nan 8.290 nan 0.000 0.508 120 L N 0.337 121.519 121.223 -0.069 0.000 2.295 120 L HA 0.480 4.820 4.340 -0.000 0.000 0.285 120 L C 1.153 178.060 176.870 0.062 0.000 1.035 120 L CA -1.039 53.811 54.840 0.017 0.000 0.806 120 L CB 1.552 43.599 42.059 -0.020 0.000 1.214 120 L HN 0.160 nan 8.230 nan 0.000 0.426 121 L N 4.253 125.553 121.223 0.129 0.000 2.534 121 L HA 0.059 4.399 4.340 -0.000 0.000 0.271 121 L C 0.315 177.318 176.870 0.221 0.000 1.178 121 L CA 0.401 55.325 54.840 0.140 0.000 0.907 121 L CB 0.616 42.752 42.059 0.129 0.000 1.164 121 L HN 0.715 nan 8.230 nan 0.000 0.482 122 E N 4.058 124.364 120.200 0.176 0.000 2.115 122 E HA 0.370 4.720 4.350 -0.000 0.000 0.282 122 E C -1.221 175.484 176.600 0.175 0.000 0.987 122 E CA -0.502 56.045 56.400 0.246 0.000 0.797 122 E CB 1.581 31.413 29.700 0.221 0.000 1.086 122 E HN 0.459 nan 8.360 nan 0.000 0.397 123 V N 4.236 124.266 119.914 0.193 0.000 3.103 123 V HA 0.617 4.737 4.120 -0.000 0.000 0.318 123 V C -0.205 175.938 176.094 0.082 0.000 1.114 123 V CA -0.666 61.703 62.300 0.115 0.000 1.020 123 V CB 2.167 34.045 31.823 0.092 0.000 1.085 123 V HN 0.798 nan 8.190 nan 0.000 0.446 124 R N 0.234 120.777 120.500 0.072 0.000 2.817 124 R HA 0.753 5.093 4.340 -0.000 0.000 0.268 124 R C -0.287 176.072 176.300 0.099 0.000 1.027 124 R CA -0.369 55.775 56.100 0.074 0.000 0.928 124 R CB 1.635 32.015 30.300 0.133 0.000 1.228 124 R HN 0.694 nan 8.270 nan 0.000 0.469 125 S N -0.273 115.510 115.700 0.139 0.000 2.598 125 S HA 0.111 4.581 4.470 -0.000 0.000 0.267 125 S C 0.705 175.373 174.600 0.113 0.000 1.189 125 S CA -0.548 57.727 58.200 0.125 0.000 1.010 125 S CB 0.405 63.697 63.200 0.153 0.000 1.084 125 S HN 0.769 nan 8.310 nan 0.000 0.541 126 E N -0.317 119.931 120.200 0.079 0.000 2.347 126 E HA 0.060 4.410 4.350 -0.000 0.000 0.196 126 E C 0.036 176.658 176.600 0.037 0.000 1.008 126 E CA 0.214 56.644 56.400 0.049 0.000 0.852 126 E CB -0.157 29.558 29.700 0.026 0.000 0.783 126 E HN 0.423 nan 8.360 nan 0.000 0.505 127 I N 1.627 122.227 120.570 0.051 0.000 2.648 127 I HA -0.091 4.079 4.170 -0.000 0.000 0.284 127 I C 1.585 177.631 176.117 -0.118 0.000 1.153 127 I CA 0.631 61.896 61.300 -0.058 0.000 1.426 127 I CB 1.217 39.173 38.000 -0.074 0.000 1.381 127 I HN 0.018 nan 8.210 nan 0.000 0.571 128 S N 3.487 119.078 115.700 -0.182 0.000 2.483 128 S HA 0.099 4.569 4.470 -0.000 0.000 0.221 128 S C 0.123 174.597 174.600 -0.210 0.000 1.030 128 S CA -0.235 57.903 58.200 -0.104 0.000 0.925 128 S CB 0.065 63.240 63.200 -0.041 0.000 0.795 128 S HN 0.786 nan 8.310 nan 0.000 0.511 129 D N -1.120 119.008 120.400 -0.453 0.000 2.626 129 D HA 0.427 5.067 4.640 -0.000 0.000 0.278 129 D C 0.317 176.333 176.300 -0.474 0.000 1.211 129 D CA -0.974 52.811 54.000 -0.359 0.000 0.903 129 D CB 0.682 41.421 40.800 -0.101 0.000 1.408 129 D HN -0.341 nan 8.370 nan 0.000 0.454 130 K N 0.075 120.408 120.400 -0.112 0.000 2.097 130 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 130 K C 1.238 177.866 176.600 0.046 0.000 1.050 130 K CA 1.078 57.390 56.287 0.041 0.000 0.938 130 K CB -0.637 31.937 32.500 0.124 0.000 0.718 130 K HN 0.520 nan 8.250 nan 0.000 0.442 131 N N 0.508 119.210 118.700 0.003 0.000 2.084 131 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 131 N C 1.709 177.215 175.510 -0.008 0.000 1.030 131 N CA 0.771 53.825 53.050 0.007 0.000 0.849 131 N CB -0.100 38.383 38.487 -0.006 0.000 1.012 131 N HN -0.040 nan 8.380 nan 0.000 0.423 132 L N 0.168 121.362 121.223 -0.047 0.000 2.141 132 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 132 L C 1.938 178.779 176.870 -0.049 0.000 1.094 132 L CA 1.286 56.090 54.840 -0.061 0.000 0.763 132 L CB -0.628 41.377 42.059 -0.089 0.000 0.908 132 L HN 0.221 nan 8.230 nan 0.000 0.437 133 Y N -0.394 119.806 120.300 -0.168 0.000 2.151 133 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 133 Y C 2.122 177.998 175.900 -0.039 0.000 1.166 133 Y CA 2.013 60.050 58.100 -0.105 0.000 1.163 133 Y CB -0.157 38.267 38.460 -0.061 0.000 0.974 133 Y HN 0.177 nan 8.280 nan 0.000 0.511 134 L N -0.630 120.586 121.223 -0.011 0.000 2.217 134 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 134 L C 2.208 179.007 176.870 -0.118 0.000 1.107 134 L CA 1.641 56.444 54.840 -0.062 0.000 0.783 134 L CB -0.599 41.487 42.059 0.046 0.000 0.919 134 L HN 0.391 nan 8.230 nan 0.000 0.442 135 T N -4.720 109.773 114.554 -0.101 0.000 3.001 135 T HA 0.150 4.500 4.350 -0.000 0.000 0.251 135 T C 0.987 175.626 174.700 -0.101 0.000 1.040 135 T CA -0.304 61.746 62.100 -0.084 0.000 0.985 135 T CB 0.290 69.127 68.868 -0.050 0.000 1.011 135 T HN -0.028 nan 8.240 nan 0.000 0.509 136 R N 2.126 122.545 120.500 -0.135 0.000 2.587 136 R HA 0.322 4.662 4.340 -0.000 0.000 0.283 136 R C -2.271 173.927 176.300 -0.170 0.000 1.472 136 R CA -2.291 53.737 56.100 -0.121 0.000 1.578 136 R CB 0.988 31.236 30.300 -0.085 0.000 1.130 136 R HN 0.256 nan 8.270 nan 0.000 0.602 137 P HA -0.159 nan 4.420 nan 0.000 0.218 137 P C 0.678 177.910 177.300 -0.114 0.000 1.149 137 P CA 1.115 64.100 63.100 -0.192 0.000 0.817 137 P CB 0.331 31.937 31.700 -0.156 0.000 0.785 138 D N -0.169 120.182 120.400 -0.082 0.000 2.218 138 D HA -0.158 4.482 4.640 -0.000 0.000 0.204 138 D C 1.805 178.083 176.300 -0.036 0.000 0.976 138 D CA 1.137 55.106 54.000 -0.051 0.000 0.853 138 D CB -0.990 39.785 40.800 -0.042 0.000 0.939 138 D HN 0.226 nan 8.370 nan 0.000 0.481 139 M N 0.098 119.674 119.600 -0.040 0.000 2.388 139 M HA 0.142 4.622 4.480 -0.000 0.000 0.265 139 M C 2.239 178.548 176.300 0.014 0.000 1.088 139 M CA 1.143 56.434 55.300 -0.014 0.000 1.134 139 M CB 0.154 32.742 32.600 -0.020 0.000 1.384 139 M HN 0.132 nan 8.290 nan 0.000 0.447 140 G N 0.085 108.886 108.800 0.001 0.000 2.650 140 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.214 140 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.214 140 G C 1.521 176.455 174.900 0.057 0.000 1.136 140 G CA 0.114 45.260 45.100 0.077 0.000 0.789 140 G HN 0.382 nan 8.290 nan 0.000 0.536 141 R N -0.677 119.828 120.500 0.010 0.000 2.317 141 R HA 0.270 4.610 4.340 -0.000 0.000 0.208 141 R C 0.223 176.531 176.300 0.014 0.000 0.914 141 R CA -0.041 56.060 56.100 0.002 0.000 1.060 141 R CB 0.359 30.646 30.300 -0.021 0.000 1.015 141 R HN 0.088 nan 8.270 nan 0.000 0.498 142 R N 0.411 120.926 120.500 0.024 0.000 2.561 142 R HA 0.350 4.690 4.340 -0.000 0.000 0.297 142 R C -0.950 175.373 176.300 0.039 0.000 0.969 142 R CA -0.610 55.505 56.100 0.025 0.000 0.879 142 R CB 1.801 32.109 30.300 0.014 0.000 1.178 142 R HN -0.063 nan 8.270 nan 0.000 0.445 143 L N 3.125 124.370 121.223 0.038 0.000 2.456 143 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 143 L C 0.814 177.703 176.870 0.033 0.000 1.189 143 L CA -0.537 54.328 54.840 0.042 0.000 0.846 143 L CB 0.301 42.381 42.059 0.034 0.000 1.111 143 L HN 0.769 nan 8.230 nan 0.000 0.475 144 C N 1.194 120.517 119.300 0.039 0.000 2.705 144 C HA 0.444 4.904 4.460 -0.000 0.000 0.365 144 C C 1.896 176.896 174.990 0.018 0.000 1.353 144 C CA -0.220 58.816 59.018 0.030 0.000 2.339 144 C CB 0.333 28.097 27.740 0.040 0.000 2.576 144 C HN 0.988 nan 8.230 nan 0.000 0.716 145 A N 0.286 123.114 122.820 0.013 0.000 1.940 145 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 145 A C 2.100 179.685 177.584 0.002 0.000 1.176 145 A CA 2.061 54.102 52.037 0.006 0.000 0.631 145 A CB -0.802 18.201 19.000 0.005 0.000 0.814 145 A HN 0.973 nan 8.150 nan 0.000 0.446 146 E N -0.510 119.694 120.200 0.006 0.000 2.285 146 E HA 0.090 4.440 4.350 -0.000 0.000 0.194 146 E C 2.168 178.764 176.600 -0.006 0.000 0.997 146 E CA 0.575 56.976 56.400 0.001 0.000 0.845 146 E CB -0.176 29.529 29.700 0.009 0.000 0.782 146 E HN 0.630 nan 8.360 nan 0.000 0.491 147 A N 0.772 123.592 122.820 -0.000 0.000 1.898 147 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 147 A C 2.431 179.990 177.584 -0.043 0.000 1.181 147 A CA 0.921 52.951 52.037 -0.012 0.000 0.620 147 A CB -0.563 18.446 19.000 0.015 0.000 0.819 147 A HN 0.110 nan 8.150 nan 0.000 0.442 148 V N 0.587 120.485 119.914 -0.028 0.000 2.287 148 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 148 V C 2.558 178.621 176.094 -0.051 0.000 1.053 148 V CA 2.209 64.487 62.300 -0.037 0.000 1.027 148 V CB -0.753 31.058 31.823 -0.020 0.000 0.646 148 V HN 0.534 nan 8.190 nan 0.000 0.447 149 E N 0.386 120.563 120.200 -0.038 0.000 2.110 149 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 149 E C 2.329 178.897 176.600 -0.054 0.000 0.988 149 E CA 1.464 57.841 56.400 -0.038 0.000 0.804 149 E CB -0.543 29.142 29.700 -0.025 0.000 0.745 149 E HN 0.590 nan 8.360 nan 0.000 0.458 150 A N 0.928 123.710 122.820 -0.063 0.000 1.969 150 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 150 A C 2.182 179.688 177.584 -0.131 0.000 1.169 150 A CA 0.858 52.848 52.037 -0.079 0.000 0.635 150 A CB -0.332 18.627 19.000 -0.068 0.000 0.810 150 A HN 0.119 nan 8.150 nan 0.000 0.445 151 L N -0.254 120.864 121.223 -0.175 0.000 2.027 151 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 151 L C 2.259 179.034 176.870 -0.158 0.000 1.074 151 L CA 2.040 56.726 54.840 -0.256 0.000 0.745 151 L CB -0.718 41.167 42.059 -0.289 0.000 0.898 151 L HN 0.311 nan 8.230 nan 0.000 0.433 152 K N -0.949 119.390 120.400 -0.102 0.000 2.211 152 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 152 K C 2.052 178.619 176.600 -0.056 0.000 1.050 152 K CA 1.075 57.323 56.287 -0.066 0.000 0.945 152 K CB -0.231 32.241 32.500 -0.047 0.000 0.732 152 K HN 0.311 nan 8.250 nan 0.000 0.451 153 A N 0.755 123.539 122.820 -0.060 0.000 1.903 153 A HA -0.090 4.230 4.320 -0.000 0.000 0.213 153 A C 1.776 179.333 177.584 -0.045 0.000 1.185 153 A CA 1.029 53.039 52.037 -0.045 0.000 0.628 153 A CB 0.024 19.000 19.000 -0.040 0.000 0.830 153 A HN 0.220 nan 8.150 nan 0.000 0.446 154 Q N -1.914 117.848 119.800 -0.064 0.000 2.316 154 Q HA 0.175 4.515 4.340 -0.000 0.000 0.235 154 Q C -0.291 175.679 176.000 -0.049 0.000 0.863 154 Q CA -0.139 55.632 55.803 -0.052 0.000 0.939 154 Q CB 0.730 29.434 28.738 -0.057 0.000 1.108 154 Q HN 0.608 nan 8.270 nan 0.000 0.522 155 C N 1.559 120.815 119.300 -0.073 0.000 2.365 155 C HA 0.510 4.970 4.460 -0.000 0.000 0.349 155 C C 0.678 175.657 174.990 -0.019 0.000 1.191 155 C CA -1.346 57.644 59.018 -0.047 0.000 2.114 155 C CB 1.082 28.763 27.740 -0.099 0.000 2.367 155 C HN 0.267 nan 8.230 nan 0.000 0.530 156 V N 1.074 120.994 119.914 0.009 0.000 2.614 156 V HA 0.618 4.738 4.120 -0.000 0.000 0.291 156 V C 0.446 176.546 176.094 0.010 0.000 1.049 156 V CA -0.289 62.018 62.300 0.011 0.000 1.038 156 V CB 0.031 31.867 31.823 0.022 0.000 0.980 156 V HN 1.089 nan 8.190 nan 0.000 0.481 157 A N 4.181 127.002 122.820 0.003 0.000 2.354 157 A HA 0.519 4.839 4.320 -0.000 0.000 0.269 157 A C 0.808 178.396 177.584 0.006 0.000 1.109 157 A CA -0.260 51.778 52.037 0.001 0.000 0.800 157 A CB -0.337 18.660 19.000 -0.005 0.000 1.045 157 A HN 1.415 nan 8.150 nan 0.000 0.489 158 N N -0.361 118.342 118.700 0.005 0.000 2.727 158 N HA -0.104 4.636 4.740 -0.000 0.000 0.251 158 N C -2.633 172.884 175.510 0.012 0.000 1.040 158 N CA 1.118 54.170 53.050 0.004 0.000 0.712 158 N CB -1.629 36.859 38.487 0.002 0.000 0.912 158 N HN 0.594 nan 8.380 nan 0.000 0.545 159 P HA 0.221 nan 4.420 nan 0.000 0.276 159 P C 0.527 177.843 177.300 0.026 0.000 1.244 159 P CA -0.187 62.930 63.100 0.028 0.000 0.801 159 P CB 0.981 32.705 31.700 0.041 0.000 1.006 160 D N -0.262 120.158 120.400 0.033 0.000 2.123 160 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 160 D C 0.553 176.882 176.300 0.049 0.000 0.976 160 D CA 1.505 55.531 54.000 0.043 0.000 0.831 160 D CB -0.015 40.813 40.800 0.047 0.000 0.974 160 D HN 0.253 nan 8.370 nan 0.000 0.469 161 V N -0.196 119.746 119.914 0.046 0.000 2.482 161 V HA 0.520 4.640 4.120 -0.000 0.000 0.295 161 V C -0.827 175.297 176.094 0.051 0.000 1.026 161 V CA -1.058 61.271 62.300 0.049 0.000 0.856 161 V CB 1.849 33.700 31.823 0.045 0.000 1.001 161 V HN -0.220 nan 8.190 nan 0.000 0.424 162 Q N 3.598 123.431 119.800 0.055 0.000 2.347 162 Q HA 0.649 4.989 4.340 -0.000 0.000 0.262 162 Q C -1.192 174.835 176.000 0.046 0.000 0.980 162 Q CA -0.399 55.448 55.803 0.073 0.000 0.867 162 Q CB 1.880 30.678 28.738 0.100 0.000 1.242 162 Q HN 0.797 nan 8.270 nan 0.000 0.453 163 V N 5.324 125.257 119.914 0.032 0.000 2.383 163 V HA 0.460 4.580 4.120 -0.000 0.000 0.275 163 V C -0.379 175.638 176.094 -0.129 0.000 1.036 163 V CA -0.590 61.700 62.300 -0.016 0.000 0.889 163 V CB 1.294 33.118 31.823 0.003 0.000 0.985 163 V HN 0.650 nan 8.190 nan 0.000 0.459 164 V N 6.615 126.408 119.914 -0.203 0.000 2.555 164 V HA 0.575 4.695 4.120 -0.000 0.000 0.302 164 V C -0.257 175.692 176.094 -0.242 0.000 1.038 164 V CA -0.642 61.379 62.300 -0.466 0.000 0.887 164 V CB 2.098 33.647 31.823 -0.457 0.000 0.991 164 V HN 0.775 nan 8.190 nan 0.000 0.434 165 I N 2.918 123.343 120.570 -0.240 0.000 2.569 165 I HA 0.795 4.965 4.170 -0.000 0.000 0.296 165 I C -0.456 175.565 176.117 -0.160 0.000 1.028 165 I CA 0.164 61.454 61.300 -0.018 0.000 1.082 165 I CB 2.060 40.207 38.000 0.245 0.000 1.264 165 I HN 0.712 nan 8.210 nan 0.000 0.429 166 S N 4.187 119.813 115.700 -0.123 0.000 2.536 166 S HA 0.280 4.750 4.470 -0.000 0.000 0.271 166 S C 0.240 174.786 174.600 -0.089 0.000 1.134 166 S CA -0.528 57.454 58.200 -0.363 0.000 0.897 166 S CB 1.287 64.315 63.200 -0.285 0.000 1.094 166 S HN 0.819 nan 8.310 nan 0.000 0.473 167 D N 3.191 123.529 120.400 -0.104 0.000 2.144 167 D HA 0.069 4.709 4.640 -0.000 0.000 0.199 167 D C 1.494 177.765 176.300 -0.048 0.000 0.984 167 D CA 1.737 55.755 54.000 0.030 0.000 0.834 167 D CB -1.259 39.558 40.800 0.029 0.000 0.955 167 D HN 1.082 nan 8.370 nan 0.000 0.465 168 G N 1.323 110.057 108.800 -0.111 0.000 2.629 168 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.313 168 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.313 168 G C 0.779 175.675 174.900 -0.006 0.000 1.217 168 G CA 0.727 45.831 45.100 0.007 0.000 0.994 168 G HN 0.421 nan 8.290 nan 0.000 0.549 169 L N 0.733 122.028 121.223 0.120 0.000 2.616 169 L HA 0.506 4.846 4.340 -0.000 0.000 0.229 169 L C 1.061 177.965 176.870 0.056 0.000 1.110 169 L CA 0.865 55.794 54.840 0.149 0.000 0.884 169 L CB 0.641 42.807 42.059 0.178 0.000 1.115 169 L HN 0.407 nan 8.230 nan 0.000 0.481 170 S N -1.577 114.135 115.700 0.019 0.000 2.776 170 S HA 0.240 4.710 4.470 -0.000 0.000 0.284 170 S C 0.746 175.326 174.600 -0.034 0.000 1.160 170 S CA -0.478 57.715 58.200 -0.010 0.000 1.051 170 S CB 1.346 64.540 63.200 -0.010 0.000 1.037 170 S HN 0.042 nan 8.310 nan 0.000 0.485 171 T N 3.352 117.867 114.554 -0.065 0.000 2.821 171 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 171 T C 1.070 175.683 174.700 -0.145 0.000 1.046 171 T CA 1.384 63.419 62.100 -0.109 0.000 1.139 171 T CB -0.285 68.498 68.868 -0.142 0.000 0.871 171 T HN 0.581 nan 8.240 nan 0.000 0.454 172 D N 1.506 121.834 120.400 -0.120 0.000 2.182 172 D HA -0.017 4.623 4.640 -0.000 0.000 0.201 172 D C 2.225 178.476 176.300 -0.082 0.000 0.986 172 D CA 1.060 54.989 54.000 -0.118 0.000 0.847 172 D CB -0.419 40.328 40.800 -0.090 0.000 0.942 172 D HN 0.399 nan 8.370 nan 0.000 0.467 173 A N 0.295 123.083 122.820 -0.052 0.000 2.019 173 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 173 A C 1.989 179.590 177.584 0.027 0.000 1.164 173 A CA 0.851 52.880 52.037 -0.013 0.000 0.644 173 A CB -0.253 18.746 19.000 -0.001 0.000 0.805 173 A HN 0.125 nan 8.150 nan 0.000 0.449 174 I N -0.739 119.833 120.570 0.003 0.000 2.429 174 I HA -0.072 4.098 4.170 -0.000 0.000 0.247 174 I C 2.429 178.551 176.117 0.008 0.000 1.099 174 I CA 1.692 63.028 61.300 0.060 0.000 1.422 174 I CB -1.792 36.246 38.000 0.063 0.000 1.112 174 I HN 0.214 nan 8.210 nan 0.000 0.430 175 T N 1.151 115.554 114.554 -0.251 0.000 2.737 175 T HA -0.069 4.281 4.350 -0.000 0.000 0.265 175 T C 2.174 176.846 174.700 -0.048 0.000 1.038 175 T CA 1.169 63.009 62.100 -0.433 0.000 1.144 175 T CB -0.371 68.090 68.868 -0.679 0.000 0.866 175 T HN 0.058 nan 8.240 nan 0.000 0.434 176 V N 2.542 122.437 119.914 -0.032 0.000 2.427 176 V HA -0.099 4.021 4.120 -0.000 0.000 0.248 176 V C 2.079 178.231 176.094 0.097 0.000 1.051 176 V CA 1.363 63.682 62.300 0.031 0.000 1.048 176 V CB -0.447 31.381 31.823 0.009 0.000 0.666 176 V HN 0.494 nan 8.190 nan 0.000 0.456 177 N N -1.682 117.091 118.700 0.123 0.000 2.325 177 N HA -0.005 4.735 4.740 -0.000 0.000 0.182 177 N C 1.552 177.163 175.510 0.168 0.000 1.088 177 N CA 0.302 53.429 53.050 0.128 0.000 0.879 177 N CB 0.063 38.615 38.487 0.109 0.000 0.983 177 N HN 0.554 nan 8.380 nan 0.000 0.471 178 Y N 2.569 122.955 120.300 0.143 0.000 2.070 178 Y HA -0.243 4.307 4.550 0.000 0.000 0.280 178 Y C 2.382 178.349 175.900 0.112 0.000 1.148 178 Y CA 1.945 60.151 58.100 0.177 0.000 1.125 178 Y CB -0.167 38.507 38.460 0.358 0.000 0.975 178 Y HN -0.073 nan 8.280 nan 0.000 0.492 179 E N 0.404 120.703 120.200 0.164 0.000 2.401 179 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 179 E C 1.846 178.421 176.600 -0.042 0.000 1.023 179 E CA 1.257 57.672 56.400 0.025 0.000 0.859 179 E CB -0.212 29.563 29.700 0.125 0.000 0.780 179 E HN 0.671 nan 8.360 nan 0.000 0.523 180 E N -0.909 119.281 120.200 -0.017 0.000 2.364 180 E HA 0.065 4.415 4.350 -0.000 0.000 0.196 180 E C 1.724 178.296 176.600 -0.047 0.000 0.990 180 E CA 0.273 56.663 56.400 -0.017 0.000 0.886 180 E CB 0.220 29.930 29.700 0.017 0.000 0.866 180 E HN 0.382 nan 8.360 nan 0.000 0.493 181 I N 0.081 120.603 120.570 -0.080 0.000 3.445 181 I HA -0.059 4.111 4.170 -0.000 0.000 0.288 181 I C 1.858 177.892 176.117 -0.139 0.000 1.198 181 I CA 0.040 61.291 61.300 -0.081 0.000 1.417 181 I CB 0.303 38.280 38.000 -0.039 0.000 1.205 181 I HN 0.118 nan 8.210 nan 0.000 0.448 182 L N 2.177 123.233 121.223 -0.277 0.000 2.005 182 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 182 L C -0.454 176.292 176.870 -0.207 0.000 1.072 182 L CA 2.244 56.885 54.840 -0.331 0.000 0.744 182 L CB -2.188 39.407 42.059 -0.773 0.000 0.895 182 L HN 0.097 nan 8.230 nan 0.000 0.433 183 P HA -0.120 nan 4.420 nan 0.000 0.214 183 P C -1.426 175.831 177.300 -0.072 0.000 1.163 183 P CA 1.958 64.993 63.100 -0.108 0.000 0.889 183 P CB -1.293 30.353 31.700 -0.090 0.000 0.790 184 P HA -0.122 nan 4.420 nan 0.000 0.218 184 P C 1.704 178.981 177.300 -0.038 0.000 1.149 184 P CA 1.026 64.100 63.100 -0.044 0.000 0.817 184 P CB -0.336 31.341 31.700 -0.039 0.000 0.785 185 L N -0.858 120.336 121.223 -0.048 0.000 2.017 185 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 185 L C 2.358 179.213 176.870 -0.026 0.000 1.073 185 L CA 2.093 56.912 54.840 -0.035 0.000 0.745 185 L CB -1.349 40.685 42.059 -0.042 0.000 0.894 185 L HN -0.197 nan 8.230 nan 0.000 0.432 186 M N -0.315 119.265 119.600 -0.033 0.000 2.117 186 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 186 M C 2.440 178.733 176.300 -0.013 0.000 1.065 186 M CA 1.781 57.070 55.300 -0.018 0.000 1.114 186 M CB -1.905 30.683 32.600 -0.021 0.000 1.361 186 M HN 0.432 nan 8.290 nan 0.000 0.408 187 A N 0.165 122.974 122.820 -0.019 0.000 2.019 187 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 187 A C 2.431 180.010 177.584 -0.010 0.000 1.164 187 A CA 1.807 53.836 52.037 -0.014 0.000 0.644 187 A CB -1.283 17.707 19.000 -0.018 0.000 0.805 187 A HN 0.529 nan 8.150 nan 0.000 0.449 188 G N -0.128 108.666 108.800 -0.011 0.000 2.394 188 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.214 188 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.214 188 G C 1.428 176.327 174.900 -0.001 0.000 1.176 188 G CA 0.852 45.948 45.100 -0.007 0.000 0.786 188 G HN 0.429 nan 8.290 nan 0.000 0.533 189 L N -0.161 121.063 121.223 0.001 0.000 2.362 189 L HA 0.061 4.401 4.340 -0.000 0.000 0.219 189 L C 2.774 179.650 176.870 0.010 0.000 1.134 189 L CA 0.589 55.434 54.840 0.008 0.000 0.807 189 L CB -0.128 41.938 42.059 0.013 0.000 0.927 189 L HN 0.073 nan 8.230 nan 0.000 0.447 190 K N 0.171 120.574 120.400 0.006 0.000 2.121 190 K HA 0.078 4.398 4.320 -0.000 0.000 0.203 190 K C 0.642 177.245 176.600 0.004 0.000 1.041 190 K CA 0.460 56.751 56.287 0.006 0.000 0.969 190 K CB 0.152 32.655 32.500 0.005 0.000 0.799 190 K HN 0.281 nan 8.250 nan 0.000 0.456 191 Q N 0.463 120.264 119.800 0.001 0.000 2.281 191 Q HA 0.224 4.564 4.340 -0.000 0.000 0.267 191 Q C -0.235 175.766 176.000 0.002 0.000 1.053 191 Q CA 0.245 56.049 55.803 0.001 0.000 0.905 191 Q CB 0.688 29.424 28.738 -0.002 0.000 1.195 191 Q HN 0.329 nan 8.270 nan 0.000 0.398 192 A N 2.521 125.343 122.820 0.002 0.000 2.687 192 A HA -0.182 4.138 4.320 -0.000 0.000 0.299 192 A C 0.462 178.050 177.584 0.005 0.000 1.497 192 A CA 0.836 52.875 52.037 0.003 0.000 0.751 192 A CB -1.928 17.073 19.000 0.002 0.000 1.048 192 A HN 0.875 nan 8.150 nan 0.000 0.464 193 G N -1.945 106.859 108.800 0.007 0.000 3.183 193 G HA2 0.911 4.871 3.960 -0.000 0.000 0.247 193 G HA3 0.911 4.871 3.960 -0.000 0.000 0.247 193 G C -0.418 174.490 174.900 0.013 0.000 1.211 193 G CA 0.033 45.140 45.100 0.011 0.000 0.835 193 G HN 1.393 nan 8.290 nan 0.000 0.604 194 L N -2.525 118.708 121.223 0.017 0.000 2.572 194 L HA 0.639 4.979 4.340 -0.000 0.000 0.236 194 L C 0.129 177.012 176.870 0.021 0.000 1.190 194 L CA -1.104 53.748 54.840 0.020 0.000 1.206 194 L CB 0.675 42.749 42.059 0.025 0.000 1.619 194 L HN 0.410 nan 8.230 nan 0.000 0.446 195 K N 1.095 121.510 120.400 0.025 0.000 2.167 195 K HA 0.425 4.745 4.320 -0.000 0.000 0.275 195 K C -1.145 175.472 176.600 0.029 0.000 1.103 195 K CA -0.264 56.038 56.287 0.025 0.000 0.963 195 K CB -0.189 32.326 32.500 0.024 0.000 1.243 195 K HN 0.423 nan 8.250 nan 0.000 0.407 196 V N 3.440 123.371 119.914 0.029 0.000 2.555 196 V HA 0.165 4.285 4.120 -0.000 0.000 0.286 196 V C 1.283 177.402 176.094 0.042 0.000 1.044 196 V CA -0.610 61.711 62.300 0.034 0.000 1.026 196 V CB 1.086 32.926 31.823 0.028 0.000 0.981 196 V HN 0.830 nan 8.190 nan 0.000 0.480 197 G N 2.636 111.469 108.800 0.055 0.000 2.651 197 G HA2 0.381 4.341 3.960 -0.000 0.000 0.260 197 G HA3 0.381 4.341 3.960 -0.000 0.000 0.260 197 G C 0.167 175.120 174.900 0.088 0.000 1.216 197 G CA 0.009 45.153 45.100 0.074 0.000 0.913 197 G HN 0.820 nan 8.290 nan 0.000 0.535 198 T N 0.962 115.585 114.554 0.114 0.000 2.771 198 T HA 0.523 4.873 4.350 -0.000 0.000 0.291 198 T C -2.209 172.624 174.700 0.222 0.000 0.954 198 T CA -1.713 60.465 62.100 0.131 0.000 1.045 198 T CB 1.445 70.375 68.868 0.103 0.000 0.917 198 T HN 0.326 nan 8.240 nan 0.000 0.484 199 P HA 0.354 nan 4.420 nan 0.000 0.275 199 P C -1.025 176.440 177.300 0.276 0.000 1.227 199 P CA -0.310 62.891 63.100 0.168 0.000 0.781 199 P CB 0.219 31.990 31.700 0.118 0.000 0.906 200 F N 0.508 120.523 119.950 0.108 0.000 2.631 200 F HA 0.639 5.166 4.527 -0.000 0.000 0.308 200 F C -1.733 174.167 175.800 0.166 0.000 1.097 200 F CA -1.755 56.316 58.000 0.118 0.000 0.952 200 F CB 1.143 40.186 39.000 0.072 0.000 1.307 200 F HN 0.140 nan 8.300 nan 0.000 0.450 201 F N 2.991 123.024 119.950 0.139 0.000 2.410 201 F HA 0.699 5.226 4.527 -0.000 0.000 0.349 201 F C -1.040 174.830 175.800 0.118 0.000 1.117 201 F CA -0.836 57.187 58.000 0.038 0.000 1.104 201 F CB 1.335 40.351 39.000 0.028 0.000 1.122 201 F HN 0.420 nan 8.300 nan 0.000 0.483 202 V N 7.440 126.978 119.914 -0.627 0.000 2.347 202 V HA 0.361 4.481 4.120 -0.000 0.000 0.280 202 V C 0.118 175.690 176.094 -0.870 0.000 1.021 202 V CA -0.785 61.242 62.300 -0.455 0.000 0.847 202 V CB 1.148 32.859 31.823 -0.188 0.000 0.990 202 V HN 0.707 nan 8.190 nan 0.000 0.444 203 R N 3.640 123.802 120.500 -0.563 0.000 2.438 203 R HA 0.291 4.631 4.340 -0.000 0.000 0.287 203 R C -0.513 175.575 176.300 -0.354 0.000 1.077 203 R CA -0.125 55.642 56.100 -0.556 0.000 1.034 203 R CB 0.147 30.195 30.300 -0.421 0.000 0.993 203 R HN 0.679 nan 8.270 nan 0.000 0.459 204 Y N -0.892 119.263 120.300 -0.242 0.000 3.790 204 Y HA -0.196 4.354 4.550 -0.000 0.000 0.226 204 Y C 0.350 176.287 175.900 0.063 0.000 1.257 204 Y CA 0.826 58.785 58.100 -0.235 0.000 1.765 204 Y CB -2.108 36.348 38.460 -0.008 0.000 1.552 204 Y HN 0.791 nan 8.280 nan 0.000 0.650 205 G N 0.801 109.642 108.800 0.069 0.000 2.377 205 G HA2 0.672 4.632 3.960 -0.000 0.000 0.299 205 G HA3 0.672 4.632 3.960 -0.000 0.000 0.299 205 G C -0.018 175.006 174.900 0.207 0.000 1.150 205 G CA -0.909 44.255 45.100 0.107 0.000 0.847 205 G HN 0.078 nan 8.290 nan 0.000 0.501 206 R N 1.407 121.984 120.500 0.127 0.000 2.732 206 R HA 0.311 4.651 4.340 -0.000 0.000 0.278 206 R C 1.297 177.576 176.300 -0.035 0.000 0.976 206 R CA -0.904 55.224 56.100 0.045 0.000 0.963 206 R CB 1.668 31.962 30.300 -0.010 0.000 1.150 206 R HN 0.303 nan 8.270 nan 0.000 0.478 207 V N 2.315 122.154 119.914 -0.125 0.000 2.278 207 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 207 V C 2.039 178.062 176.094 -0.119 0.000 1.062 207 V CA 1.923 64.097 62.300 -0.209 0.000 1.038 207 V CB -0.402 31.107 31.823 -0.524 0.000 0.646 207 V HN 0.685 nan 8.190 nan 0.000 0.447 208 K N -0.696 119.646 120.400 -0.096 0.000 2.442 208 K HA -0.058 4.262 4.320 -0.000 0.000 0.198 208 K C 1.958 178.545 176.600 -0.021 0.000 1.044 208 K CA 1.018 57.273 56.287 -0.054 0.000 0.948 208 K CB -0.284 32.188 32.500 -0.048 0.000 0.762 208 K HN 0.459 nan 8.250 nan 0.000 0.472 209 I N 1.915 122.477 120.570 -0.012 0.000 2.567 209 I HA -0.260 3.910 4.170 -0.000 0.000 0.257 209 I C 2.210 178.344 176.117 0.028 0.000 1.184 209 I CA 1.202 62.510 61.300 0.015 0.000 1.451 209 I CB 0.004 38.022 38.000 0.028 0.000 1.089 209 I HN 0.241 nan 8.210 nan 0.000 0.441 210 E N -0.197 120.013 120.200 0.017 0.000 2.338 210 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 210 E C 1.224 177.844 176.600 0.032 0.000 1.007 210 E CA 1.047 57.466 56.400 0.033 0.000 0.849 210 E CB -0.204 29.513 29.700 0.029 0.000 0.774 210 E HN 0.447 nan 8.360 nan 0.000 0.506 211 D N 1.330 121.741 120.400 0.018 0.000 2.097 211 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 211 D C 1.959 178.268 176.300 0.014 0.000 0.984 211 D CA 1.213 55.220 54.000 0.012 0.000 0.826 211 D CB -0.322 40.481 40.800 0.005 0.000 0.973 211 D HN 0.333 nan 8.370 nan 0.000 0.460 212 Q N 0.248 120.059 119.800 0.019 0.000 2.084 212 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 212 Q C 2.346 178.366 176.000 0.032 0.000 0.978 212 Q CA 0.914 56.730 55.803 0.021 0.000 0.844 212 Q CB -0.101 28.650 28.738 0.022 0.000 0.898 212 Q HN 0.270 nan 8.270 nan 0.000 0.426 213 I N 0.216 120.822 120.570 0.060 0.000 2.264 213 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 213 I C 2.252 178.411 176.117 0.070 0.000 1.111 213 I CA 1.111 62.470 61.300 0.098 0.000 1.382 213 I CB -0.524 37.587 38.000 0.185 0.000 1.060 213 I HN 0.367 nan 8.210 nan 0.000 0.418 214 G N 0.129 108.955 108.800 0.043 0.000 2.402 214 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 214 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 214 G C 1.541 176.439 174.900 -0.003 0.000 1.162 214 G CA 0.454 45.563 45.100 0.015 0.000 0.777 214 G HN 0.384 nan 8.290 nan 0.000 0.539 215 E N -0.037 120.161 120.200 -0.003 0.000 2.047 215 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 215 E C 2.546 179.141 176.600 -0.008 0.000 0.987 215 E CA 0.570 56.964 56.400 -0.011 0.000 0.799 215 E CB -0.138 29.557 29.700 -0.008 0.000 0.752 215 E HN 0.451 nan 8.360 nan 0.000 0.449 216 I N 0.866 121.434 120.570 -0.003 0.000 2.226 216 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 216 I C 2.116 178.225 176.117 -0.013 0.000 1.100 216 I CA 1.141 62.435 61.300 -0.010 0.000 1.374 216 I CB -0.051 37.941 38.000 -0.014 0.000 1.057 216 I HN 0.110 nan 8.210 nan 0.000 0.413 217 L N 0.013 121.234 121.223 -0.003 0.000 2.567 217 L HA 0.225 4.565 4.340 -0.000 0.000 0.225 217 L C 1.391 178.260 176.870 -0.001 0.000 1.119 217 L CA 0.387 55.226 54.840 -0.001 0.000 0.871 217 L CB -0.178 41.894 42.059 0.022 0.000 1.036 217 L HN 0.469 nan 8.230 nan 0.000 0.459 218 G N 1.066 109.861 108.800 -0.009 0.000 2.221 218 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.265 218 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.265 218 G C 0.360 175.245 174.900 -0.026 0.000 1.041 218 G CA 0.202 45.290 45.100 -0.020 0.000 0.807 218 G HN 0.487 nan 8.290 nan 0.000 0.502 219 A N -0.473 122.335 122.820 -0.020 0.000 2.388 219 A HA 0.676 4.996 4.320 -0.000 0.000 0.257 219 A C 1.451 178.989 177.584 -0.077 0.000 1.095 219 A CA 0.515 52.540 52.037 -0.020 0.000 0.791 219 A CB 0.501 19.509 19.000 0.013 0.000 1.029 219 A HN 0.225 nan 8.150 nan 0.000 0.489 220 K N 0.807 121.165 120.400 -0.071 0.000 2.116 220 K HA 0.078 4.398 4.320 -0.000 0.000 0.203 220 K C -0.050 176.460 176.600 -0.149 0.000 1.052 220 K CA 1.050 57.244 56.287 -0.156 0.000 0.952 220 K CB -0.073 32.421 32.500 -0.010 0.000 0.729 220 K HN 0.477 nan 8.250 nan 0.000 0.446 221 V N 1.916 121.829 119.914 -0.002 0.000 2.577 221 V HA 0.239 4.359 4.120 -0.000 0.000 0.303 221 V C -0.660 175.459 176.094 0.041 0.000 1.042 221 V CA -0.918 61.416 62.300 0.056 0.000 0.872 221 V CB 2.282 34.176 31.823 0.119 0.000 0.998 221 V HN -0.215 nan 8.190 nan 0.000 0.423 222 V N 6.224 126.164 119.914 0.042 0.000 2.384 222 V HA 0.524 4.644 4.120 -0.000 0.000 0.287 222 V C -0.220 175.905 176.094 0.052 0.000 1.020 222 V CA -0.382 61.945 62.300 0.045 0.000 0.850 222 V CB 1.629 33.477 31.823 0.041 0.000 0.987 222 V HN 0.688 nan 8.190 nan 0.000 0.436 223 I N 5.886 126.480 120.570 0.040 0.000 2.330 223 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 223 I C -0.620 175.510 176.117 0.022 0.000 1.001 223 I CA -0.561 60.762 61.300 0.039 0.000 1.193 223 I CB 1.641 39.658 38.000 0.028 0.000 1.345 223 I HN 0.418 nan 8.210 nan 0.000 0.461 224 L N 8.387 129.644 121.223 0.056 0.000 2.282 224 L HA 0.512 4.852 4.340 -0.000 0.000 0.288 224 L C -0.904 176.016 176.870 0.083 0.000 1.033 224 L CA -0.130 54.740 54.840 0.051 0.000 0.807 224 L CB 1.010 43.118 42.059 0.081 0.000 1.209 224 L HN 0.434 nan 8.230 nan 0.000 0.423 225 L N 6.641 127.898 121.223 0.056 0.000 2.276 225 L HA 0.621 4.961 4.340 -0.000 0.000 0.286 225 L C -0.559 176.370 176.870 0.098 0.000 1.024 225 L CA -0.613 54.276 54.840 0.082 0.000 0.826 225 L CB 1.471 43.581 42.059 0.085 0.000 1.211 225 L HN 0.455 nan 8.230 nan 0.000 0.422 226 V N 2.298 122.287 119.914 0.125 0.000 2.876 226 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 226 V C 0.212 176.377 176.094 0.118 0.000 1.085 226 V CA -0.356 62.016 62.300 0.119 0.000 0.945 226 V CB 2.317 34.226 31.823 0.145 0.000 1.017 226 V HN 0.736 nan 8.190 nan 0.000 0.428 227 G N 4.696 113.548 108.800 0.088 0.000 2.356 227 G HA2 0.403 4.363 3.960 -0.000 0.000 0.273 227 G HA3 0.403 4.363 3.960 -0.000 0.000 0.273 227 G C -0.022 174.932 174.900 0.091 0.000 1.213 227 G CA -0.112 45.030 45.100 0.069 0.000 0.955 227 G HN 0.960 nan 8.290 nan 0.000 0.454 228 E N 2.897 123.149 120.200 0.086 0.000 2.349 228 E HA 0.233 4.583 4.350 -0.000 0.000 0.262 228 E C 0.401 177.037 176.600 0.061 0.000 1.088 228 E CA -0.933 55.523 56.400 0.094 0.000 0.899 228 E CB 1.076 30.832 29.700 0.092 0.000 1.044 228 E HN 0.548 nan 8.360 nan 0.000 0.420 229 R N 1.457 121.997 120.500 0.066 0.000 2.640 229 R HA 0.112 4.452 4.340 -0.000 0.000 0.270 229 R C -2.385 173.931 176.300 0.025 0.000 1.024 229 R CA -1.065 55.067 56.100 0.054 0.000 1.085 229 R CB -0.827 29.507 30.300 0.056 0.000 0.963 229 R HN 0.295 nan 8.270 nan 0.000 0.426 230 P HA 0.131 nan 4.420 nan 0.000 0.271 230 P C -0.028 177.269 177.300 -0.006 0.000 1.216 230 P CA 0.057 63.152 63.100 -0.008 0.000 0.771 230 P CB 0.784 32.479 31.700 -0.008 0.000 0.864 231 G N 1.540 110.324 108.800 -0.027 0.000 2.621 231 G HA2 0.143 4.103 3.960 -0.000 0.000 0.271 231 G HA3 0.143 4.103 3.960 -0.000 0.000 0.271 231 G C 0.770 175.650 174.900 -0.034 0.000 1.236 231 G CA -0.502 44.582 45.100 -0.026 0.000 0.958 231 G HN 0.522 nan 8.290 nan 0.000 0.512 232 L N 0.074 121.262 121.223 -0.059 0.000 2.017 232 L HA 0.162 4.502 4.340 -0.000 0.000 0.208 232 L C 2.251 179.062 176.870 -0.097 0.000 1.073 232 L CA 2.744 57.518 54.840 -0.110 0.000 0.745 232 L CB -0.457 41.452 42.059 -0.250 0.000 0.894 232 L HN 0.550 nan 8.230 nan 0.000 0.432 233 G N -1.492 107.262 108.800 -0.077 0.000 3.519 233 G HA2 0.332 4.292 3.960 -0.000 0.000 0.269 233 G HA3 0.332 4.292 3.960 -0.000 0.000 0.269 233 G C -0.381 174.497 174.900 -0.037 0.000 1.028 233 G CA 0.440 45.508 45.100 -0.054 0.000 0.809 233 G HN 0.465 nan 8.290 nan 0.000 0.521 234 Q N -1.395 118.375 119.800 -0.049 0.000 2.353 234 Q HA 0.647 4.987 4.340 -0.000 0.000 0.275 234 Q C -0.438 175.510 176.000 -0.087 0.000 1.029 234 Q CA -0.525 55.237 55.803 -0.068 0.000 0.848 234 Q CB 1.529 30.216 28.738 -0.085 0.000 1.390 234 Q HN -0.073 nan 8.270 nan 0.000 0.401 235 S N 1.708 117.350 115.700 -0.097 0.000 2.728 235 S HA 0.083 4.553 4.470 -0.000 0.000 0.257 235 S C -0.155 174.383 174.600 -0.103 0.000 1.060 235 S CA 0.418 58.567 58.200 -0.085 0.000 1.126 235 S CB 0.264 63.426 63.200 -0.064 0.000 1.099 235 S HN 0.714 nan 8.310 nan 0.000 0.617 236 E N 0.841 120.955 120.200 -0.144 0.000 2.437 236 E HA 0.305 4.655 4.350 -0.000 0.000 0.195 236 E C -0.098 176.390 176.600 -0.186 0.000 1.029 236 E CA -0.213 56.116 56.400 -0.119 0.000 0.948 236 E CB 0.373 30.039 29.700 -0.056 0.000 1.082 236 E HN 0.197 nan 8.360 nan 0.000 0.456 237 S N 1.465 116.996 115.700 -0.282 0.000 2.455 237 S HA 0.252 4.722 4.470 -0.000 0.000 0.278 237 S C -0.463 174.109 174.600 -0.047 0.000 1.216 237 S CA -0.732 57.305 58.200 -0.271 0.000 1.055 237 S CB 0.266 63.298 63.200 -0.280 0.000 0.939 237 S HN 0.406 nan 8.310 nan 0.000 0.494 238 L N 5.650 126.893 121.223 0.034 0.000 2.322 238 L HA 0.736 5.076 4.340 -0.000 0.000 0.279 238 L C -0.225 176.672 176.870 0.044 0.000 1.036 238 L CA 0.095 54.968 54.840 0.054 0.000 0.807 238 L CB 1.940 44.043 42.059 0.072 0.000 1.226 238 L HN 0.682 nan 8.230 nan 0.000 0.433 239 S N 3.031 118.752 115.700 0.035 0.000 2.536 239 S HA 0.584 5.054 4.470 -0.000 0.000 0.298 239 S C -0.684 173.876 174.600 -0.066 0.000 1.083 239 S CA -0.844 57.322 58.200 -0.056 0.000 0.995 239 S CB 1.298 64.421 63.200 -0.128 0.000 1.058 239 S HN 0.906 nan 8.310 nan 0.000 0.488 240 C N 3.480 122.681 119.300 -0.166 0.000 2.281 240 C HA 0.712 5.172 4.460 -0.000 0.000 0.325 240 C C -1.377 173.462 174.990 -0.251 0.000 1.282 240 C CA -0.590 58.363 59.018 -0.108 0.000 1.640 240 C CB -1.481 26.224 27.740 -0.059 0.000 2.288 240 C HN 0.814 nan 8.230 nan 0.000 0.507 241 Y N 4.552 124.864 120.300 0.020 0.000 2.342 241 Y HA 0.614 5.164 4.550 -0.000 0.000 0.338 241 Y C 0.581 176.494 175.900 0.021 0.000 0.965 241 Y CA -0.112 58.001 58.100 0.021 0.000 1.159 241 Y CB 1.399 39.871 38.460 0.020 0.000 1.157 241 Y HN 0.950 nan 8.280 nan 0.000 0.486 242 A N 2.949 125.853 122.820 0.141 0.000 2.386 242 A HA 0.874 5.194 4.320 -0.000 0.000 0.311 242 A C -1.588 176.062 177.584 0.110 0.000 1.068 242 A CA -0.814 51.285 52.037 0.102 0.000 0.743 242 A CB 1.787 20.826 19.000 0.066 0.000 1.258 242 A HN 0.573 nan 8.150 nan 0.000 0.429 243 V N 1.943 121.920 119.914 0.105 0.000 2.932 243 V HA 0.554 4.674 4.120 -0.000 0.000 0.307 243 V C -1.844 174.329 176.094 0.132 0.000 1.147 243 V CA -0.617 61.750 62.300 0.113 0.000 0.951 243 V CB 2.041 33.916 31.823 0.086 0.000 1.031 243 V HN 0.994 nan 8.190 nan 0.000 0.426 244 Y N 4.816 125.135 120.300 0.032 0.000 2.350 244 Y HA 0.473 5.023 4.550 0.000 0.000 0.340 244 Y C 0.956 176.871 175.900 0.026 0.000 1.006 244 Y CA 0.981 59.097 58.100 0.027 0.000 1.166 244 Y CB 1.212 39.685 38.460 0.022 0.000 1.168 244 Y HN 0.962 nan 8.280 nan 0.000 0.502 245 S N 6.347 121.702 115.700 -0.575 0.000 3.405 245 S HA -0.130 4.340 4.470 -0.000 0.000 0.373 245 S C -2.490 171.996 174.600 -0.190 0.000 0.939 245 S CA -0.105 57.800 58.200 -0.493 0.000 1.295 245 S CB -1.001 61.718 63.200 -0.802 0.000 0.919 245 S HN 0.694 nan 8.310 nan 0.000 0.535 246 P HA 0.535 nan 4.420 nan 0.000 0.274 246 P C -0.253 177.030 177.300 -0.029 0.000 1.237 246 P CA -0.365 62.716 63.100 -0.032 0.000 0.793 246 P CB 0.684 32.378 31.700 -0.009 0.000 0.977 247 R N 1.353 121.846 120.500 -0.011 0.000 2.533 247 R HA 0.380 4.720 4.340 -0.000 0.000 0.288 247 R C 1.430 177.730 176.300 -0.001 0.000 1.039 247 R CA -0.427 55.668 56.100 -0.008 0.000 0.909 247 R CB 0.799 31.095 30.300 -0.007 0.000 1.195 247 R HN 0.363 nan 8.270 nan 0.000 0.438 248 M N 1.416 121.015 119.600 -0.002 0.000 2.144 248 M HA -0.185 4.295 4.480 -0.000 0.000 0.260 248 M C 1.558 177.857 176.300 -0.000 0.000 1.067 248 M CA 2.431 57.730 55.300 -0.001 0.000 1.095 248 M CB -0.130 32.469 32.600 -0.001 0.000 1.365 248 M HN 0.714 nan 8.290 nan 0.000 0.406 249 A N -0.522 122.299 122.820 0.000 0.000 2.072 249 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 249 A C 2.027 179.613 177.584 0.003 0.000 1.156 249 A CA 1.535 53.572 52.037 0.001 0.000 0.701 249 A CB -0.435 18.565 19.000 0.001 0.000 0.816 249 A HN 0.575 nan 8.150 nan 0.000 0.458 250 T N -5.309 109.249 114.554 0.006 0.000 2.966 250 T HA 0.134 4.484 4.350 -0.000 0.000 0.254 250 T C 0.613 175.321 174.700 0.014 0.000 0.961 250 T CA 0.448 62.554 62.100 0.010 0.000 0.915 250 T CB -0.340 68.535 68.868 0.012 0.000 1.186 250 T HN 0.059 nan 8.240 nan 0.000 0.505 251 T N 4.067 118.629 114.554 0.013 0.000 2.853 251 T HA 0.477 4.827 4.350 -0.000 0.000 0.298 251 T C 0.389 175.098 174.700 0.016 0.000 0.978 251 T CA -0.213 61.899 62.100 0.019 0.000 1.152 251 T CB 0.785 69.664 68.868 0.018 0.000 0.914 251 T HN 0.515 nan 8.240 nan 0.000 0.539 252 V N 1.632 121.559 119.914 0.022 0.000 3.093 252 V HA 0.587 4.707 4.120 -0.000 0.000 0.320 252 V C 1.410 177.519 176.094 0.025 0.000 1.093 252 V CA -0.839 61.472 62.300 0.018 0.000 1.016 252 V CB 1.653 33.487 31.823 0.019 0.000 1.096 252 V HN 0.633 nan 8.190 nan 0.000 0.452 253 E N 2.134 122.346 120.200 0.020 0.000 2.118 253 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 253 E C 1.957 178.588 176.600 0.051 0.000 0.992 253 E CA 2.237 58.654 56.400 0.029 0.000 0.804 253 E CB -0.617 29.094 29.700 0.018 0.000 0.741 253 E HN 1.006 nan 8.360 nan 0.000 0.458 254 A N 0.508 123.354 122.820 0.044 0.000 2.178 254 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 254 A C 1.349 178.964 177.584 0.052 0.000 1.157 254 A CA 1.501 53.566 52.037 0.047 0.000 0.689 254 A CB -0.332 18.690 19.000 0.035 0.000 0.787 254 A HN 0.157 nan 8.150 nan 0.000 0.465 255 D N -0.123 120.310 120.400 0.055 0.000 2.363 255 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 255 D C 0.604 176.952 176.300 0.080 0.000 0.994 255 D CA 0.489 54.527 54.000 0.064 0.000 0.890 255 D CB 0.030 40.868 40.800 0.063 0.000 0.906 255 D HN 0.493 nan 8.370 nan 0.000 0.530 256 R N 0.146 120.699 120.500 0.089 0.000 2.428 256 R HA 0.423 4.763 4.340 -0.000 0.000 0.294 256 R C -0.081 176.282 176.300 0.105 0.000 1.000 256 R CA -0.292 55.878 56.100 0.117 0.000 0.960 256 R CB 1.179 31.578 30.300 0.167 0.000 1.076 256 R HN -0.200 nan 8.270 nan 0.000 0.475 257 T N 1.712 116.318 114.554 0.087 0.000 2.799 257 T HA 0.165 4.515 4.350 -0.000 0.000 0.286 257 T C -0.471 174.233 174.700 0.007 0.000 0.973 257 T CA -0.373 61.753 62.100 0.044 0.000 1.035 257 T CB 0.821 69.705 68.868 0.027 0.000 0.932 257 T HN 0.565 nan 8.240 nan 0.000 0.469 258 C N 6.156 125.424 119.300 -0.053 0.000 2.329 258 C HA 0.706 5.166 4.460 -0.000 0.000 0.329 258 C C -0.708 174.166 174.990 -0.193 0.000 1.275 258 C CA -0.935 57.939 59.018 -0.239 0.000 1.726 258 C CB -0.957 26.625 27.740 -0.263 0.000 2.291 258 C HN 0.728 nan 8.230 nan 0.000 0.514 259 I N 6.754 127.182 120.570 -0.237 0.000 2.382 259 I HA 0.354 4.524 4.170 -0.000 0.000 0.285 259 I C 0.525 176.543 176.117 -0.164 0.000 1.007 259 I CA 0.301 61.513 61.300 -0.148 0.000 1.142 259 I CB 1.108 39.053 38.000 -0.091 0.000 1.289 259 I HN 0.892 nan 8.210 nan 0.000 0.453 260 S N 4.202 119.835 115.700 -0.112 0.000 2.739 260 S HA 0.559 5.029 4.470 -0.000 0.000 0.306 260 S C 0.136 174.739 174.600 0.004 0.000 1.115 260 S CA -0.531 57.625 58.200 -0.073 0.000 0.985 260 S CB 1.508 64.672 63.200 -0.059 0.000 1.133 260 S HN 0.654 nan 8.310 nan 0.000 0.541 261 N N -0.599 118.137 118.700 0.060 0.000 2.740 261 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 261 N C -1.067 174.571 175.510 0.215 0.000 1.062 261 N CA 0.761 53.913 53.050 0.170 0.000 0.704 261 N CB -1.624 36.938 38.487 0.125 0.000 0.968 261 N HN 0.660 nan 8.380 nan 0.000 0.547 262 I N 1.249 121.926 120.570 0.179 0.000 2.379 262 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 262 I C 0.779 177.059 176.117 0.273 0.000 1.063 262 I CA 0.024 61.404 61.300 0.133 0.000 1.351 262 I CB 0.067 38.106 38.000 0.065 0.000 1.410 262 I HN 0.393 nan 8.210 nan 0.000 0.505 263 H N 2.505 121.576 119.070 0.002 0.000 2.832 263 H HA 0.117 4.673 4.556 0.000 0.000 0.259 263 H C -0.327 175.003 175.328 0.004 0.000 1.448 263 H CA -0.822 55.230 56.048 0.006 0.000 1.122 263 H CB 0.224 29.991 29.762 0.008 0.000 1.772 263 H HN 0.183 nan 8.280 nan 0.000 0.491 264 Q N 0.185 119.993 119.800 0.013 0.000 2.369 264 Q HA 0.184 4.524 4.340 -0.000 0.000 0.206 264 Q C 1.782 177.699 176.000 -0.137 0.000 0.963 264 Q CA 1.905 57.680 55.803 -0.047 0.000 0.894 264 Q CB -0.173 28.581 28.738 0.027 0.000 0.965 264 Q HN 0.750 nan 8.270 nan 0.000 0.475 265 G N -1.784 106.846 108.800 -0.284 0.000 2.986 265 G HA2 0.317 4.277 3.960 -0.000 0.000 0.213 265 G HA3 0.317 4.277 3.960 -0.000 0.000 0.213 265 G C 0.611 175.213 174.900 -0.496 0.000 1.156 265 G CA 0.334 45.280 45.100 -0.256 0.000 0.763 265 G HN 0.423 nan 8.290 nan 0.000 0.547 266 G N -0.180 108.050 108.800 -0.949 0.000 3.387 266 G HA2 0.399 4.359 3.960 -0.000 0.000 0.194 266 G HA3 0.399 4.359 3.960 -0.000 0.000 0.194 266 G C -0.486 174.250 174.900 -0.274 0.000 1.417 266 G CA -0.056 44.747 45.100 -0.496 0.000 0.777 266 G HN 0.060 nan 8.290 nan 0.000 0.721 267 T N 3.394 117.842 114.554 -0.177 0.000 2.729 267 T HA 0.462 4.812 4.350 -0.000 0.000 0.296 267 T C -2.501 172.149 174.700 -0.084 0.000 0.928 267 T CA -0.630 61.412 62.100 -0.097 0.000 1.045 267 T CB 1.449 70.286 68.868 -0.051 0.000 0.902 267 T HN 0.033 nan 8.240 nan 0.000 0.500 268 P HA 0.076 nan 4.420 nan 0.000 0.262 268 P C -1.847 175.441 177.300 -0.020 0.000 1.182 268 P CA -1.220 61.854 63.100 -0.044 0.000 0.761 268 P CB 0.210 31.888 31.700 -0.037 0.000 0.795 269 P HA -0.205 nan 4.420 nan 0.000 0.216 269 P C 1.378 178.672 177.300 -0.011 0.000 1.154 269 P CA 1.286 64.389 63.100 0.004 0.000 0.865 269 P CB -0.173 31.538 31.700 0.018 0.000 0.789 270 V N 0.019 119.926 119.914 -0.013 0.000 2.295 270 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 270 V C 2.495 178.578 176.094 -0.019 0.000 1.049 270 V CA 2.125 64.414 62.300 -0.018 0.000 1.024 270 V CB -1.225 30.589 31.823 -0.015 0.000 0.648 270 V HN 0.210 nan 8.190 nan 0.000 0.447 271 E N 0.215 120.404 120.200 -0.019 0.000 2.110 271 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 271 E C 2.175 178.764 176.600 -0.020 0.000 0.988 271 E CA 1.231 57.619 56.400 -0.020 0.000 0.804 271 E CB -0.200 29.486 29.700 -0.023 0.000 0.745 271 E HN 0.572 nan 8.360 nan 0.000 0.458 272 A N 1.017 123.826 122.820 -0.019 0.000 1.969 272 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 272 A C 2.356 179.930 177.584 -0.017 0.000 1.169 272 A CA 1.440 53.466 52.037 -0.018 0.000 0.635 272 A CB -0.595 18.397 19.000 -0.013 0.000 0.810 272 A HN 0.403 nan 8.150 nan 0.000 0.445 273 A N 0.045 122.854 122.820 -0.019 0.000 1.902 273 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 273 A C 2.468 180.042 177.584 -0.017 0.000 1.181 273 A CA 2.059 54.084 52.037 -0.021 0.000 0.623 273 A CB -0.947 18.035 19.000 -0.029 0.000 0.818 273 A HN 1.047 nan 8.150 nan 0.000 0.443 274 A N -0.803 122.007 122.820 -0.016 0.000 1.969 274 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 274 A C 2.185 179.762 177.584 -0.012 0.000 1.169 274 A CA 1.549 53.578 52.037 -0.013 0.000 0.635 274 A CB -0.698 18.294 19.000 -0.013 0.000 0.810 274 A HN 0.345 nan 8.150 nan 0.000 0.445 275 V N 0.113 120.019 119.914 -0.014 0.000 2.358 275 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 275 V C 2.379 178.467 176.094 -0.011 0.000 1.047 275 V CA 2.017 64.309 62.300 -0.013 0.000 1.035 275 V CB -0.564 31.248 31.823 -0.017 0.000 0.658 275 V HN 0.588 nan 8.190 nan 0.000 0.452 276 I N -0.633 119.930 120.570 -0.011 0.000 2.315 276 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 276 I C 2.336 178.454 176.117 0.001 0.000 1.117 276 I CA 0.946 62.243 61.300 -0.006 0.000 1.404 276 I CB -0.353 37.642 38.000 -0.007 0.000 1.071 276 I HN 0.132 nan 8.210 nan 0.000 0.419 277 V N 0.987 120.900 119.914 -0.002 0.000 2.261 277 V HA -0.346 3.774 4.120 -0.000 0.000 0.246 277 V C 2.235 178.331 176.094 0.004 0.000 1.047 277 V CA 2.490 64.791 62.300 0.002 0.000 1.015 277 V CB -0.647 31.175 31.823 -0.002 0.000 0.642 277 V HN 0.491 nan 8.190 nan 0.000 0.446 278 D N -0.373 120.027 120.400 -0.001 0.000 2.144 278 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 278 D C 1.943 178.243 176.300 -0.000 0.000 0.984 278 D CA 1.157 55.157 54.000 -0.002 0.000 0.834 278 D CB -0.126 40.671 40.800 -0.005 0.000 0.955 278 D HN 0.293 nan 8.370 nan 0.000 0.465 279 L N 0.308 121.531 121.223 0.001 0.000 2.046 279 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 279 L C 2.145 179.024 176.870 0.015 0.000 1.077 279 L CA 2.087 56.929 54.840 0.004 0.000 0.747 279 L CB -0.995 41.066 42.059 0.004 0.000 0.896 279 L HN 0.094 nan 8.230 nan 0.000 0.432 280 A N -0.546 122.287 122.820 0.021 0.000 1.898 280 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 280 A C 2.307 179.912 177.584 0.034 0.000 1.181 280 A CA 1.855 53.914 52.037 0.037 0.000 0.620 280 A CB -0.499 18.523 19.000 0.036 0.000 0.819 280 A HN 0.508 nan 8.150 nan 0.000 0.442 281 K N -0.536 119.876 120.400 0.019 0.000 2.032 281 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 281 K C 2.312 178.912 176.600 0.000 0.000 1.048 281 K CA 1.623 57.917 56.287 0.012 0.000 0.927 281 K CB -0.230 32.273 32.500 0.006 0.000 0.712 281 K HN 0.383 nan 8.250 nan 0.000 0.441 282 R N 0.395 120.891 120.500 -0.007 0.000 2.081 282 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 282 R C 2.410 178.682 176.300 -0.047 0.000 1.131 282 R CA 1.394 57.480 56.100 -0.024 0.000 0.960 282 R CB -0.212 30.076 30.300 -0.020 0.000 0.856 282 R HN 0.233 nan 8.270 nan 0.000 0.436 283 M N 0.397 119.979 119.600 -0.029 0.000 2.117 283 M HA -0.187 4.293 4.480 -0.000 0.000 0.262 283 M C 2.169 178.381 176.300 -0.147 0.000 1.065 283 M CA 1.672 56.935 55.300 -0.062 0.000 1.114 283 M CB -0.238 32.397 32.600 0.058 0.000 1.361 283 M HN 0.143 nan 8.290 nan 0.000 0.408 284 L N -0.547 120.663 121.223 -0.021 0.000 2.109 284 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 284 L C 2.181 179.015 176.870 -0.059 0.000 1.086 284 L CA 1.192 56.039 54.840 0.012 0.000 0.760 284 L CB -0.501 41.602 42.059 0.072 0.000 0.910 284 L HN 0.288 nan 8.230 nan 0.000 0.437 285 E N -0.254 119.910 120.200 -0.060 0.000 2.106 285 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 285 E C 2.118 178.661 176.600 -0.096 0.000 0.984 285 E CA 1.040 57.406 56.400 -0.057 0.000 0.806 285 E CB 0.043 29.720 29.700 -0.039 0.000 0.750 285 E HN 0.535 nan 8.360 nan 0.000 0.458 286 Q N 0.039 119.752 119.800 -0.145 0.000 2.402 286 Q HA 0.072 4.412 4.340 -0.000 0.000 0.206 286 Q C -0.273 175.562 176.000 -0.275 0.000 0.919 286 Q CA 0.046 55.752 55.803 -0.162 0.000 0.923 286 Q CB 0.390 29.049 28.738 -0.133 0.000 1.048 286 Q HN 0.044 nan 8.270 nan 0.000 0.515 287 K N -0.119 119.982 120.400 -0.497 0.000 3.148 287 K HA -0.189 4.131 4.320 -0.000 0.000 0.267 287 K C -0.859 175.178 176.600 -0.939 0.000 0.996 287 K CA 0.388 56.053 56.287 -1.038 0.000 0.737 287 K CB -1.632 30.627 32.500 -0.402 0.000 1.308 287 K HN 0.303 nan 8.250 nan 0.000 0.470 288 A N 0.039 122.432 122.820 -0.712 0.000 2.612 288 A HA 0.772 5.092 4.320 -0.000 0.000 0.293 288 A C -0.651 176.878 177.584 -0.091 0.000 1.075 288 A CA -0.058 51.834 52.037 -0.241 0.000 0.680 288 A CB 1.718 20.639 19.000 -0.131 0.000 1.279 288 A HN 0.390 nan 8.150 nan 0.000 0.411 289 S N -0.448 115.274 115.700 0.036 0.000 2.651 289 S HA 0.911 5.381 4.470 -0.000 0.000 0.279 289 S C 0.694 175.325 174.600 0.053 0.000 1.148 289 S CA 0.313 58.550 58.200 0.063 0.000 0.837 289 S CB 0.857 64.135 63.200 0.130 0.000 1.138 289 S HN 2.829 nan 8.310 nan 0.000 0.478 290 G N 1.727 110.557 108.800 0.050 0.000 2.591 290 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.298 290 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.298 290 G C 0.826 175.744 174.900 0.030 0.000 1.195 290 G CA 0.881 46.009 45.100 0.046 0.000 0.989 290 G HN 1.889 nan 8.290 nan 0.000 0.551 291 I N -0.842 119.747 120.570 0.031 0.000 2.830 291 I HA 0.135 4.305 4.170 -0.000 0.000 0.263 291 I C 1.669 177.795 176.117 0.014 0.000 1.230 291 I CA 1.857 63.170 61.300 0.021 0.000 1.480 291 I CB -0.264 37.749 38.000 0.023 0.000 1.095 291 I HN 0.296 nan 8.210 nan 0.000 0.455 292 N N 1.274 119.984 118.700 0.016 0.000 2.398 292 N HA 0.202 4.942 4.740 -0.000 0.000 0.188 292 N C 0.388 175.892 175.510 -0.010 0.000 1.122 292 N CA 0.425 53.479 53.050 0.006 0.000 0.866 292 N CB 0.154 38.650 38.487 0.014 0.000 0.970 292 N HN 0.458 nan 8.380 nan 0.000 0.462 293 M N 0.418 120.012 119.600 -0.009 0.000 2.291 293 M HA 0.122 4.602 4.480 -0.000 0.000 0.324 293 M C 0.967 177.257 176.300 -0.017 0.000 1.148 293 M CA -0.337 54.950 55.300 -0.021 0.000 1.104 293 M CB 1.097 33.687 32.600 -0.017 0.000 1.483 293 M HN -0.039 nan 8.290 nan 0.000 0.467 294 T N -0.383 114.158 114.554 -0.022 0.000 2.816 294 T HA 0.601 4.951 4.350 -0.000 0.000 0.282 294 T C 0.221 174.914 174.700 -0.013 0.000 0.993 294 T CA -0.641 61.449 62.100 -0.017 0.000 0.994 294 T CB 1.027 69.883 68.868 -0.020 0.000 1.025 294 T HN 0.788 nan 8.240 nan 0.000 0.529 295 R N 0.000 120.494 120.500 -0.010 0.000 2.786 295 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 295 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 295 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 295 R HN 0.000 nan 8.270 nan 0.000 0.535