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 2p9l_1_D DATA FIRST_RESID 1 DATA SEQUENCE MILLEVNNRI IEETLALKFE NAAAGNKPEA VEVTFADFDG VLYHISNPNG DATA SEQUENCE DKTKVMVSIS LKFYKELQAH GADELLKRVY GSYLVNPESG YNVSLLYDLE DATA SEQUENCE NLPASKDSIV HQAGMLKRNC FASVFEKYFQ FQEEGKEGEN RAVIHYRDDE DATA SEQUENCE TMYVESKKDR VTVVFSTVFK DDDDVVIGKV FMQEFKEGRR ASHTAPQVLF DATA SEQUENCE SHREPPXXXX XTDAAVGDNI GYITFVLFPR HTNASARDNT INLIHTFRDY DATA SEQUENCE LHYHIKCSKA YIHTRMRAKT SDFLKVLNRA RP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.469 176.300 0.281 0.000 1.140 1 M CA 0.000 55.401 55.300 0.169 0.000 0.988 1 M CB 0.000 32.681 32.600 0.136 0.000 1.302 2 I N 3.014 123.758 120.570 0.290 0.000 2.810 2 I HA 0.142 4.312 4.170 0.000 0.000 0.262 2 I C 0.237 176.728 176.117 0.624 0.000 1.131 2 I CA 0.387 61.966 61.300 0.464 0.000 1.453 2 I CB 0.302 38.496 38.000 0.323 0.000 1.161 2 I HN 0.511 nan 8.210 nan 0.000 0.444 3 L N 2.372 123.828 121.223 0.388 0.000 2.307 3 L HA 0.370 4.710 4.340 0.000 0.000 0.282 3 L C -0.411 176.534 176.870 0.126 0.000 1.051 3 L CA -0.585 54.446 54.840 0.318 0.000 0.804 3 L CB 1.498 43.637 42.059 0.132 0.000 1.197 3 L HN 0.068 nan 8.230 nan 0.000 0.431 4 L N 2.706 123.958 121.223 0.049 0.000 2.426 4 L HA 0.156 4.496 4.340 0.000 0.000 0.271 4 L C 0.591 177.453 176.870 -0.013 0.000 1.169 4 L CA -0.288 54.496 54.840 -0.092 0.000 0.836 4 L CB 0.248 42.200 42.059 -0.178 0.000 1.112 4 L HN 0.589 nan 8.230 nan 0.000 0.465 5 E N 1.465 121.672 120.200 0.012 0.000 2.404 5 E HA 0.012 4.362 4.350 0.000 0.000 0.261 5 E C 0.464 177.098 176.600 0.056 0.000 1.074 5 E CA -0.380 56.041 56.400 0.035 0.000 0.917 5 E CB 1.479 31.198 29.700 0.033 0.000 0.965 5 E HN 0.379 nan 8.360 nan 0.000 0.433 6 V N 1.619 121.569 119.914 0.061 0.000 2.992 6 V HA -0.085 4.035 4.120 0.000 0.000 0.250 6 V C 0.722 176.876 176.094 0.100 0.000 1.090 6 V CA 0.713 63.072 62.300 0.099 0.000 1.101 6 V CB -0.281 31.618 31.823 0.125 0.000 0.743 6 V HN 0.646 nan 8.190 nan 0.000 0.468 7 N N 0.823 119.548 118.700 0.041 0.000 2.413 7 N HA 0.047 4.787 4.740 0.000 0.000 0.266 7 N C -0.471 175.042 175.510 0.004 0.000 1.238 7 N CA -0.343 52.705 53.050 -0.004 0.000 0.972 7 N CB 0.421 38.856 38.487 -0.087 0.000 1.210 7 N HN 0.185 nan 8.380 nan 0.000 0.547 8 N N -0.059 118.624 118.700 -0.029 0.000 2.446 8 N HA 0.180 4.920 4.740 0.000 0.000 0.265 8 N C 0.360 175.809 175.510 -0.102 0.000 0.975 8 N CA -0.329 52.688 53.050 -0.055 0.000 0.928 8 N CB 1.313 39.749 38.487 -0.087 0.000 1.160 8 N HN 0.470 nan 8.380 nan 0.000 0.495 9 R N 2.735 123.177 120.500 -0.097 0.000 2.091 9 R HA -0.013 4.327 4.340 0.000 0.000 0.238 9 R C 1.803 177.988 176.300 -0.191 0.000 1.136 9 R CA 1.457 57.484 56.100 -0.120 0.000 0.959 9 R CB 0.010 30.253 30.300 -0.094 0.000 0.856 9 R HN 0.631 nan 8.270 nan 0.000 0.437 10 I N 0.546 120.962 120.570 -0.256 0.000 2.208 10 I HA -0.306 3.864 4.170 0.000 0.000 0.245 10 I C 2.265 178.113 176.117 -0.448 0.000 1.097 10 I CA 1.386 62.420 61.300 -0.443 0.000 1.363 10 I CB -0.329 37.200 38.000 -0.785 0.000 1.051 10 I HN 0.158 nan 8.210 nan 0.000 0.413 11 I N 0.714 121.084 120.570 -0.333 0.000 2.099 11 I HA -0.299 3.871 4.170 0.000 0.000 0.239 11 I C 2.553 178.517 176.117 -0.256 0.000 1.066 11 I CA 1.680 62.832 61.300 -0.246 0.000 1.324 11 I CB -0.447 37.443 38.000 -0.182 0.000 1.037 11 I HN 0.255 nan 8.210 nan 0.000 0.401 12 E N 0.528 120.599 120.200 -0.214 0.000 2.085 12 E HA -0.265 4.085 4.350 0.000 0.000 0.194 12 E C 2.094 178.556 176.600 -0.230 0.000 0.994 12 E CA 1.428 57.708 56.400 -0.201 0.000 0.801 12 E CB -0.122 29.499 29.700 -0.131 0.000 0.743 12 E HN 0.536 nan 8.360 nan 0.000 0.453 13 E N -0.046 120.023 120.200 -0.219 0.000 2.107 13 E HA -0.098 4.252 4.350 0.000 0.000 0.191 13 E C 2.121 178.571 176.600 -0.251 0.000 0.982 13 E CA 1.268 57.543 56.400 -0.208 0.000 0.809 13 E CB 0.083 29.676 29.700 -0.178 0.000 0.756 13 E HN 0.143 nan 8.360 nan 0.000 0.459 14 T N 1.461 115.839 114.554 -0.293 0.000 2.708 14 T HA -0.120 4.230 4.350 0.000 0.000 0.266 14 T C 1.922 176.402 174.700 -0.368 0.000 1.037 14 T CA 0.825 62.747 62.100 -0.298 0.000 1.146 14 T CB -0.186 68.496 68.868 -0.309 0.000 0.865 14 T HN 0.085 nan 8.240 nan 0.000 0.435 15 L N 0.656 121.587 121.223 -0.486 0.000 2.093 15 L HA -0.059 4.281 4.340 0.000 0.000 0.208 15 L C 3.049 179.292 176.870 -1.045 0.000 1.085 15 L CA 1.099 55.408 54.840 -0.885 0.000 0.755 15 L CB -0.672 40.815 42.059 -0.953 0.000 0.904 15 L HN 0.259 nan 8.230 nan 0.000 0.435 16 A N -0.003 122.477 122.820 -0.567 0.000 1.902 16 A HA -0.220 4.100 4.320 0.000 0.000 0.217 16 A C 2.181 179.635 177.584 -0.217 0.000 1.181 16 A CA 1.561 53.403 52.037 -0.326 0.000 0.623 16 A CB -0.598 18.294 19.000 -0.180 0.000 0.818 16 A HN 0.321 nan 8.150 nan 0.000 0.443 17 L N -0.363 120.729 121.223 -0.217 0.000 2.056 17 L HA -0.103 4.237 4.340 0.000 0.000 0.207 17 L C 2.126 178.935 176.870 -0.102 0.000 1.078 17 L CA 2.029 56.790 54.840 -0.132 0.000 0.749 17 L CB -0.546 41.437 42.059 -0.128 0.000 0.901 17 L HN 0.176 nan 8.230 nan 0.000 0.433 18 K N -0.640 119.662 120.400 -0.164 0.000 2.026 18 K HA -0.140 4.181 4.320 0.000 0.000 0.208 18 K C 2.134 178.807 176.600 0.122 0.000 1.048 18 K CA 1.400 57.653 56.287 -0.057 0.000 0.929 18 K CB -0.607 31.831 32.500 -0.103 0.000 0.713 18 K HN 0.264 nan 8.250 nan 0.000 0.439 19 F N 1.664 121.574 119.950 -0.067 0.000 2.134 19 F HA -0.145 4.382 4.527 0.000 0.000 0.299 19 F C 2.529 178.306 175.800 -0.038 0.000 1.097 19 F CA 0.948 58.915 58.000 -0.056 0.000 1.264 19 F CB -1.115 37.836 39.000 -0.082 0.000 1.001 19 F HN 0.286 nan 8.300 nan 0.000 0.479 20 E N 0.375 120.665 120.200 0.150 0.000 2.051 20 E HA -0.210 4.140 4.350 0.000 0.000 0.192 20 E C 1.930 178.561 176.600 0.051 0.000 0.991 20 E CA 1.467 57.911 56.400 0.072 0.000 0.799 20 E CB -0.138 29.578 29.700 0.028 0.000 0.748 20 E HN 0.248 nan 8.360 nan 0.000 0.449 21 N N 0.398 119.123 118.700 0.042 0.000 2.309 21 N HA -0.116 4.624 4.740 0.000 0.000 0.182 21 N C 1.604 177.138 175.510 0.040 0.000 1.018 21 N CA 1.067 54.135 53.050 0.029 0.000 0.876 21 N CB -0.156 38.341 38.487 0.016 0.000 0.972 21 N HN 0.282 nan 8.380 nan 0.000 0.434 22 A N 1.128 123.988 122.820 0.066 0.000 1.872 22 A HA 0.103 4.423 4.320 0.000 0.000 0.214 22 A C 2.392 179.998 177.584 0.036 0.000 1.187 22 A CA 1.618 53.691 52.037 0.059 0.000 0.614 22 A CB -0.667 18.387 19.000 0.090 0.000 0.826 22 A HN 0.285 nan 8.150 nan 0.000 0.442 23 A N -0.096 122.747 122.820 0.038 0.000 1.898 23 A HA 0.208 4.528 4.320 0.000 0.000 0.216 23 A C 2.424 180.018 177.584 0.017 0.000 1.181 23 A CA 1.854 53.902 52.037 0.020 0.000 0.620 23 A CB -0.949 18.064 19.000 0.021 0.000 0.819 23 A HN 1.083 nan 8.150 nan 0.000 0.442 24 A N -1.758 121.074 122.820 0.020 0.000 2.125 24 A HA 0.306 4.626 4.320 0.000 0.000 0.219 24 A C 2.017 179.608 177.584 0.011 0.000 1.156 24 A CA 1.616 53.661 52.037 0.014 0.000 0.671 24 A CB -1.008 18.000 19.000 0.013 0.000 0.794 24 A HN 1.968 nan 8.150 nan 0.000 0.459 25 G N -1.211 107.597 108.800 0.014 0.000 2.141 25 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 25 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 25 G C -0.085 174.822 174.900 0.011 0.000 0.982 25 G CA 0.129 45.236 45.100 0.012 0.000 0.662 25 G HN 0.562 nan 8.290 nan 0.000 0.527 26 N N 0.550 119.258 118.700 0.013 0.000 2.399 26 N HA 0.357 5.097 4.740 0.000 0.000 0.250 26 N C 0.395 175.912 175.510 0.012 0.000 1.272 26 N CA 0.010 53.066 53.050 0.010 0.000 0.928 26 N CB 0.432 38.924 38.487 0.008 0.000 1.158 26 N HN 0.067 nan 8.380 nan 0.000 0.463 27 K N 1.981 122.387 120.400 0.009 0.000 2.322 27 K HA 0.235 4.555 4.320 0.000 0.000 0.283 27 K C -2.053 174.554 176.600 0.011 0.000 1.042 27 K CA -1.365 54.928 56.287 0.010 0.000 0.958 27 K CB 0.013 32.517 32.500 0.007 0.000 0.984 27 K HN 0.461 nan 8.250 nan 0.000 0.473 28 P HA 0.039 nan 4.420 nan 0.000 0.267 28 P C -0.283 177.022 177.300 0.008 0.000 1.209 28 P CA 0.058 63.168 63.100 0.016 0.000 0.763 28 P CB 0.751 32.466 31.700 0.025 0.000 0.816 29 E N 1.501 121.702 120.200 0.002 0.000 2.349 29 E HA 0.410 4.760 4.350 0.000 0.000 0.262 29 E C 0.240 176.837 176.600 -0.005 0.000 1.088 29 E CA -0.593 55.805 56.400 -0.004 0.000 0.899 29 E CB 1.140 30.833 29.700 -0.012 0.000 1.044 29 E HN 0.510 nan 8.360 nan 0.000 0.420 30 A N 1.200 124.017 122.820 -0.006 0.000 2.340 30 A HA 0.403 4.723 4.320 0.000 0.000 0.268 30 A C -0.366 177.209 177.584 -0.016 0.000 1.100 30 A CA -0.442 51.591 52.037 -0.007 0.000 0.803 30 A CB 0.860 19.859 19.000 -0.001 0.000 1.043 30 A HN 0.283 nan 8.150 nan 0.000 0.488 31 V N 1.196 121.097 119.914 -0.022 0.000 2.789 31 V HA 0.779 4.899 4.120 0.000 0.000 0.311 31 V C -1.302 174.773 176.094 -0.031 0.000 1.073 31 V CA -0.379 61.900 62.300 -0.035 0.000 0.921 31 V CB 2.028 33.817 31.823 -0.056 0.000 1.009 31 V HN 1.103 nan 8.190 nan 0.000 0.426 32 E N 4.484 124.677 120.200 -0.012 0.000 2.466 32 E HA 0.580 4.930 4.350 0.000 0.000 0.308 32 E C -2.124 174.523 176.600 0.078 0.000 0.933 32 E CA -0.262 56.157 56.400 0.033 0.000 0.800 32 E CB 1.646 31.385 29.700 0.065 0.000 1.434 32 E HN 0.562 nan 8.360 nan 0.000 0.389 33 V N 2.741 122.729 119.914 0.123 0.000 2.709 33 V HA 0.701 4.821 4.120 0.000 0.000 0.308 33 V C -0.268 176.106 176.094 0.466 0.000 1.062 33 V CA -0.799 61.620 62.300 0.200 0.000 0.901 33 V CB 2.181 34.020 31.823 0.027 0.000 1.003 33 V HN 0.661 nan 8.190 nan 0.000 0.425 34 T N 5.614 120.434 114.554 0.442 0.000 2.812 34 T HA 0.856 5.206 4.350 0.000 0.000 0.282 34 T C -0.775 174.232 174.700 0.511 0.000 0.990 34 T CA -0.239 62.107 62.100 0.410 0.000 0.960 34 T CB 0.856 69.838 68.868 0.189 0.000 0.948 34 T HN 0.656 nan 8.240 nan 0.000 0.438 35 F N 0.387 120.421 119.950 0.140 0.000 2.831 35 F HA 0.932 5.459 4.527 0.000 0.000 0.318 35 F C -0.717 175.199 175.800 0.193 0.000 1.174 35 F CA -1.646 56.427 58.000 0.121 0.000 0.918 35 F CB 0.725 39.771 39.000 0.076 0.000 1.364 35 F HN 0.662 nan 8.300 nan 0.000 0.475 36 A N -0.197 122.762 122.820 0.231 0.000 2.475 36 A HA 0.779 5.099 4.320 0.000 0.000 0.281 36 A C -1.927 175.736 177.584 0.132 0.000 1.263 36 A CA -0.451 51.632 52.037 0.076 0.000 0.776 36 A CB 1.823 20.831 19.000 0.014 0.000 1.347 36 A HN 0.860 nan 8.150 nan 0.000 0.443 37 D N -1.458 118.931 120.400 -0.019 0.000 2.652 37 D HA 0.552 5.192 4.640 0.000 0.000 0.285 37 D C -1.011 175.211 176.300 -0.131 0.000 1.173 37 D CA -0.324 53.605 54.000 -0.118 0.000 0.981 37 D CB 1.262 42.102 40.800 0.066 0.000 1.440 37 D HN 0.295 nan 8.370 nan 0.000 0.485 38 F N 0.833 120.844 119.950 0.102 0.000 2.539 38 F HA 0.096 4.623 4.527 0.000 0.000 0.340 38 F C 1.278 177.163 175.800 0.141 0.000 1.185 38 F CA 0.153 58.201 58.000 0.079 0.000 1.333 38 F CB 0.270 39.288 39.000 0.031 0.000 1.152 38 F HN 0.247 nan 8.300 nan 0.000 0.602 39 D N 0.678 121.291 120.400 0.356 0.000 2.873 39 D HA -0.150 4.490 4.640 0.000 0.000 0.228 39 D C 0.949 177.436 176.300 0.312 0.000 1.122 39 D CA 1.007 55.230 54.000 0.372 0.000 0.758 39 D CB -1.693 39.443 40.800 0.560 0.000 1.094 39 D HN 1.118 nan 8.370 nan 0.000 0.434 40 G N -1.116 107.787 108.800 0.172 0.000 2.203 40 G HA2 -0.327 3.633 3.960 0.000 0.000 0.263 40 G HA3 -0.327 3.633 3.960 0.000 0.000 0.263 40 G C 0.457 175.357 174.900 -0.001 0.000 1.012 40 G CA 0.386 45.535 45.100 0.081 0.000 0.749 40 G HN 0.618 nan 8.290 nan 0.000 0.512 41 V N 0.375 120.276 119.914 -0.023 0.000 2.614 41 V HA 0.578 4.698 4.120 0.000 0.000 0.291 41 V C 0.534 176.431 176.094 -0.328 0.000 1.049 41 V CA -0.226 61.949 62.300 -0.208 0.000 1.038 41 V CB 1.575 33.254 31.823 -0.242 0.000 0.980 41 V HN 0.429 nan 8.190 nan 0.000 0.481 42 L N 6.238 127.227 121.223 -0.390 0.000 2.365 42 L HA 0.637 4.977 4.340 0.000 0.000 0.273 42 L C -1.077 175.576 176.870 -0.362 0.000 1.000 42 L CA -0.072 54.585 54.840 -0.305 0.000 0.819 42 L CB 1.691 43.654 42.059 -0.159 0.000 1.284 42 L HN 0.556 nan 8.230 nan 0.000 0.418 43 Y N 2.788 122.872 120.300 -0.360 0.000 2.598 43 Y HA 0.582 5.132 4.550 0.000 0.000 0.340 43 Y C -0.501 175.156 175.900 -0.406 0.000 1.038 43 Y CA -0.687 57.080 58.100 -0.555 0.000 1.100 43 Y CB 1.831 39.477 38.460 -1.356 0.000 1.281 43 Y HN 0.548 nan 8.280 nan 0.000 0.488 44 H N 2.046 120.951 119.070 -0.274 0.000 2.966 44 H HA 0.530 5.086 4.556 0.000 0.000 0.347 44 H C -1.897 173.383 175.328 -0.080 0.000 1.048 44 H CA -0.590 55.346 56.048 -0.185 0.000 1.295 44 H CB 1.305 30.795 29.762 -0.454 0.000 1.744 44 H HN 0.631 nan 8.280 nan 0.000 0.513 45 I N 4.437 124.954 120.570 -0.089 0.000 2.433 45 I HA 0.302 4.472 4.170 0.000 0.000 0.292 45 I C -0.347 175.557 176.117 -0.355 0.000 1.001 45 I CA -0.319 60.894 61.300 -0.146 0.000 1.119 45 I CB 1.780 39.792 38.000 0.021 0.000 1.289 45 I HN 0.643 nan 8.210 nan 0.000 0.438 46 S N 3.603 119.096 115.700 -0.346 0.000 2.661 46 S HA 0.425 4.895 4.470 0.000 0.000 0.268 46 S C -1.306 173.208 174.600 -0.144 0.000 1.162 46 S CA -1.172 56.855 58.200 -0.288 0.000 0.817 46 S CB 1.475 64.386 63.200 -0.482 0.000 1.141 46 S HN 0.582 nan 8.310 nan 0.000 0.477 47 N N 2.553 121.202 118.700 -0.085 0.000 2.485 47 N HA 0.422 5.162 4.740 0.000 0.000 0.243 47 N C -2.791 172.702 175.510 -0.029 0.000 0.987 47 N CA -1.546 51.482 53.050 -0.037 0.000 0.940 47 N CB 1.181 39.660 38.487 -0.015 0.000 1.122 47 N HN 0.470 nan 8.380 nan 0.000 0.509 48 P HA -0.060 nan 4.420 nan 0.000 0.264 48 P C -0.346 176.953 177.300 -0.002 0.000 1.193 48 P CA 0.477 63.567 63.100 -0.016 0.000 0.763 48 P CB 0.518 32.207 31.700 -0.018 0.000 0.810 49 N N 1.674 120.377 118.700 0.005 0.000 2.815 49 N HA -0.250 4.490 4.740 0.000 0.000 0.247 49 N C 0.898 176.412 175.510 0.008 0.000 1.030 49 N CA 0.812 53.867 53.050 0.008 0.000 0.881 49 N CB -1.365 37.125 38.487 0.005 0.000 1.134 49 N HN 0.863 nan 8.380 nan 0.000 0.582 50 G N 0.487 109.291 108.800 0.007 0.000 2.159 50 G HA2 -0.304 3.656 3.960 0.000 0.000 0.256 50 G HA3 -0.304 3.656 3.960 0.000 0.000 0.256 50 G C -0.305 174.599 174.900 0.007 0.000 0.977 50 G CA 0.318 45.422 45.100 0.008 0.000 0.652 50 G HN 0.570 nan 8.290 nan 0.000 0.531 51 D N 0.714 121.118 120.400 0.006 0.000 2.383 51 D HA 0.294 4.934 4.640 0.000 0.000 0.245 51 D C 1.513 177.821 176.300 0.013 0.000 1.263 51 D CA -0.222 53.783 54.000 0.010 0.000 0.936 51 D CB 0.248 41.054 40.800 0.010 0.000 1.053 51 D HN 0.360 nan 8.370 nan 0.000 0.507 52 K N 1.215 121.623 120.400 0.013 0.000 2.520 52 K HA -0.093 4.227 4.320 0.000 0.000 0.197 52 K C 1.524 178.141 176.600 0.027 0.000 1.043 52 K CA 1.140 57.437 56.287 0.015 0.000 0.944 52 K CB 0.108 32.615 32.500 0.012 0.000 0.770 52 K HN 0.478 nan 8.250 nan 0.000 0.480 53 T N -2.407 112.166 114.554 0.031 0.000 3.107 53 T HA 0.141 4.491 4.350 0.000 0.000 0.249 53 T C 0.238 174.975 174.700 0.062 0.000 1.096 53 T CA -0.173 61.954 62.100 0.044 0.000 1.012 53 T CB 0.200 69.089 68.868 0.034 0.000 0.977 53 T HN -0.202 nan 8.240 nan 0.000 0.527 54 K N 1.254 121.686 120.400 0.054 0.000 2.376 54 K HA 0.676 4.996 4.320 0.000 0.000 0.257 54 K C -1.413 175.227 176.600 0.067 0.000 0.939 54 K CA -0.621 55.706 56.287 0.066 0.000 0.809 54 K CB 2.374 34.897 32.500 0.037 0.000 1.121 54 K HN 0.014 nan 8.250 nan 0.000 0.425 55 V N 4.102 124.089 119.914 0.122 0.000 2.409 55 V HA 0.484 4.604 4.120 0.000 0.000 0.291 55 V C -0.456 175.707 176.094 0.115 0.000 1.020 55 V CA -0.782 61.581 62.300 0.105 0.000 0.848 55 V CB 1.500 33.411 31.823 0.146 0.000 0.990 55 V HN 0.764 nan 8.190 nan 0.000 0.430 56 M N 5.688 125.294 119.600 0.010 0.000 2.294 56 M HA 0.686 5.166 4.480 0.000 0.000 0.335 56 M C -1.615 174.651 176.300 -0.056 0.000 1.079 56 M CA -0.527 54.754 55.300 -0.032 0.000 0.982 56 M CB 1.781 34.326 32.600 -0.092 0.000 1.651 56 M HN 0.439 nan 8.290 nan 0.000 0.437 57 V N 3.812 123.715 119.914 -0.017 0.000 2.378 57 V HA 0.506 4.626 4.120 0.000 0.000 0.288 57 V C -0.511 175.538 176.094 -0.075 0.000 1.016 57 V CA -0.517 61.775 62.300 -0.013 0.000 0.840 57 V CB 1.357 33.230 31.823 0.083 0.000 0.994 57 V HN 0.934 nan 8.190 nan 0.000 0.431 58 S N 5.135 120.748 115.700 -0.145 0.000 2.532 58 S HA 0.762 5.233 4.470 0.000 0.000 0.301 58 S C -0.567 173.995 174.600 -0.064 0.000 1.083 58 S CA -0.518 57.560 58.200 -0.203 0.000 1.025 58 S CB 2.221 65.099 63.200 -0.537 0.000 1.056 58 S HN 0.698 nan 8.310 nan 0.000 0.494 59 I N 1.545 122.134 120.570 0.031 0.000 2.608 59 I HA 0.600 4.770 4.170 0.000 0.000 0.295 59 I C -0.890 175.244 176.117 0.028 0.000 1.049 59 I CA -0.295 61.010 61.300 0.009 0.000 1.063 59 I CB 1.961 39.936 38.000 -0.043 0.000 1.248 59 I HN 0.617 nan 8.210 nan 0.000 0.424 60 S N 7.401 123.046 115.700 -0.091 0.000 2.552 60 S HA 0.732 5.202 4.470 0.000 0.000 0.314 60 S C -1.294 173.111 174.600 -0.325 0.000 1.099 60 S CA -0.513 57.539 58.200 -0.248 0.000 1.070 60 S CB 0.734 63.687 63.200 -0.412 0.000 0.998 60 S HN 0.435 nan 8.310 nan 0.000 0.474 61 L N 5.815 126.817 121.223 -0.369 0.000 2.372 61 L HA 0.541 4.882 4.340 0.000 0.000 0.274 61 L C 1.061 177.630 176.870 -0.502 0.000 0.988 61 L CA -0.372 54.126 54.840 -0.570 0.000 0.833 61 L CB 1.629 43.175 42.059 -0.856 0.000 1.236 61 L HN 0.603 nan 8.230 nan 0.000 0.410 62 K N 2.177 122.357 120.400 -0.368 0.000 2.160 62 K HA -0.151 4.169 4.320 0.000 0.000 0.206 62 K C 0.975 177.529 176.600 -0.078 0.000 1.047 62 K CA 1.803 57.995 56.287 -0.158 0.000 0.930 62 K CB -0.200 32.284 32.500 -0.027 0.000 0.720 62 K HN 0.654 nan 8.250 nan 0.000 0.450 63 F N -2.503 117.448 119.950 0.001 0.000 2.660 63 F HA 0.199 4.726 4.527 0.000 0.000 0.297 63 F C 1.429 177.208 175.800 -0.035 0.000 1.132 63 F CA -0.999 56.995 58.000 -0.011 0.000 1.372 63 F CB -0.722 38.271 39.000 -0.012 0.000 1.003 63 F HN -0.133 nan 8.300 nan 0.000 0.524 64 Y N 2.253 122.386 120.300 -0.278 0.000 2.181 64 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 64 Y C 2.212 178.066 175.900 -0.077 0.000 1.146 64 Y CA 1.794 59.771 58.100 -0.204 0.000 1.164 64 Y CB -0.079 38.244 38.460 -0.228 0.000 0.982 64 Y HN -0.052 nan 8.280 nan 0.000 0.515 65 K N 0.514 120.930 120.400 0.028 0.000 2.059 65 K HA -0.271 4.049 4.320 0.000 0.000 0.212 65 K C 1.766 178.303 176.600 -0.104 0.000 1.050 65 K CA 2.282 58.555 56.287 -0.022 0.000 0.927 65 K CB -0.613 31.895 32.500 0.014 0.000 0.714 65 K HN 0.592 nan 8.250 nan 0.000 0.447 66 E N 0.802 120.975 120.200 -0.045 0.000 2.110 66 E HA -0.113 4.237 4.350 0.000 0.000 0.193 66 E C 2.177 178.746 176.600 -0.052 0.000 0.988 66 E CA 0.832 57.223 56.400 -0.015 0.000 0.804 66 E CB -0.203 29.538 29.700 0.070 0.000 0.745 66 E HN 0.261 nan 8.360 nan 0.000 0.458 67 L N 0.635 121.749 121.223 -0.182 0.000 2.291 67 L HA -0.111 4.229 4.340 0.000 0.000 0.214 67 L C 2.655 179.332 176.870 -0.322 0.000 1.120 67 L CA 0.751 55.442 54.840 -0.249 0.000 0.799 67 L CB -0.296 41.537 42.059 -0.376 0.000 0.925 67 L HN 0.140 nan 8.230 nan 0.000 0.446 68 Q N 0.725 120.253 119.800 -0.454 0.000 2.172 68 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 68 Q C 2.155 178.024 176.000 -0.217 0.000 0.964 68 Q CA 1.250 56.840 55.803 -0.354 0.000 0.855 68 Q CB 0.046 28.604 28.738 -0.301 0.000 0.918 68 Q HN 0.495 nan 8.270 nan 0.000 0.444 69 A N -0.507 122.158 122.820 -0.259 0.000 2.239 69 A HA -0.078 4.242 4.320 0.000 0.000 0.209 69 A C 0.382 177.632 177.584 -0.556 0.000 1.171 69 A CA 0.532 52.351 52.037 -0.364 0.000 0.768 69 A CB -0.063 18.689 19.000 -0.414 0.000 0.790 69 A HN 0.414 nan 8.150 nan 0.000 0.478 70 H N -1.508 117.507 119.070 -0.093 0.000 2.562 70 H HA 0.329 4.885 4.556 0.000 0.000 0.249 70 H C 1.247 176.515 175.328 -0.101 0.000 1.195 70 H CA 0.220 56.222 56.048 -0.077 0.000 0.938 70 H CB 0.032 29.742 29.762 -0.086 0.000 1.891 70 H HN 0.520 nan 8.280 nan 0.000 0.595 71 G N 0.698 109.482 108.800 -0.027 0.000 2.157 71 G HA2 -0.368 3.592 3.960 0.000 0.000 0.248 71 G HA3 -0.368 3.592 3.960 0.000 0.000 0.248 71 G C 1.434 176.320 174.900 -0.024 0.000 0.979 71 G CA 0.565 45.651 45.100 -0.023 0.000 0.650 71 G HN 0.572 nan 8.290 nan 0.000 0.529 72 A N 0.716 123.495 122.820 -0.069 0.000 1.841 72 A HA -0.028 4.292 4.320 0.000 0.000 0.216 72 A C 2.071 179.687 177.584 0.052 0.000 1.199 72 A CA 2.412 54.421 52.037 -0.047 0.000 0.621 72 A CB -0.575 18.288 19.000 -0.228 0.000 0.835 72 A HN 0.405 nan 8.150 nan 0.000 0.445 73 D N -0.310 120.126 120.400 0.059 0.000 2.149 73 D HA -0.172 4.468 4.640 0.000 0.000 0.194 73 D C 1.889 178.240 176.300 0.084 0.000 1.001 73 D CA 1.837 55.901 54.000 0.108 0.000 0.849 73 D CB -0.417 40.435 40.800 0.087 0.000 0.939 73 D HN 0.564 nan 8.370 nan 0.000 0.449 74 E N 0.528 120.760 120.200 0.053 0.000 2.051 74 E HA -0.076 4.274 4.350 0.000 0.000 0.192 74 E C 2.201 178.839 176.600 0.063 0.000 0.991 74 E CA 0.149 56.579 56.400 0.049 0.000 0.799 74 E CB -0.422 29.296 29.700 0.029 0.000 0.748 74 E HN 0.255 nan 8.360 nan 0.000 0.449 75 L N 0.180 121.442 121.223 0.065 0.000 2.046 75 L HA -0.153 4.187 4.340 0.000 0.000 0.208 75 L C 2.016 178.959 176.870 0.122 0.000 1.077 75 L CA 1.081 55.966 54.840 0.076 0.000 0.747 75 L CB -0.097 42.003 42.059 0.069 0.000 0.896 75 L HN 0.180 nan 8.230 nan 0.000 0.432 76 L N -0.339 120.990 121.223 0.178 0.000 2.083 76 L HA -0.262 4.078 4.340 0.000 0.000 0.209 76 L C 2.602 179.644 176.870 0.287 0.000 1.083 76 L CA 1.425 56.446 54.840 0.302 0.000 0.752 76 L CB -0.482 41.742 42.059 0.276 0.000 0.899 76 L HN 0.232 nan 8.230 nan 0.000 0.433 77 K N -0.328 120.174 120.400 0.170 0.000 2.025 77 K HA -0.185 4.136 4.320 0.000 0.000 0.207 77 K C 2.251 178.913 176.600 0.103 0.000 1.049 77 K CA 1.101 57.467 56.287 0.131 0.000 0.933 77 K CB -0.154 32.395 32.500 0.083 0.000 0.714 77 K HN 0.150 nan 8.250 nan 0.000 0.438 78 R N 0.949 121.496 120.500 0.077 0.000 2.097 78 R HA -0.177 4.163 4.340 0.000 0.000 0.236 78 R C 2.088 178.402 176.300 0.023 0.000 1.135 78 R CA 1.834 57.961 56.100 0.045 0.000 0.934 78 R CB -0.383 29.939 30.300 0.038 0.000 0.846 78 R HN -0.002 nan 8.270 nan 0.000 0.431 79 V N -0.182 119.729 119.914 -0.005 0.000 2.244 79 V HA -0.233 3.887 4.120 0.000 0.000 0.244 79 V C 1.919 177.875 176.094 -0.230 0.000 1.042 79 V CA 1.867 64.066 62.300 -0.168 0.000 1.006 79 V CB -0.592 31.030 31.823 -0.335 0.000 0.641 79 V HN 0.386 nan 8.190 nan 0.000 0.446 80 Y N 0.117 120.499 120.300 0.136 0.000 2.448 80 Y HA 0.402 4.952 4.550 0.000 0.000 0.289 80 Y C 1.912 177.920 175.900 0.179 0.000 1.114 80 Y CA 0.544 58.763 58.100 0.198 0.000 1.235 80 Y CB -0.568 37.997 38.460 0.175 0.000 1.045 80 Y HN 0.363 nan 8.280 nan 0.000 0.554 81 G N 0.933 109.855 108.800 0.205 0.000 2.611 81 G HA2 -0.457 3.503 3.960 0.000 0.000 0.301 81 G HA3 -0.457 3.503 3.960 0.000 0.000 0.301 81 G C 1.418 176.331 174.900 0.021 0.000 1.233 81 G CA 1.217 46.367 45.100 0.084 0.000 0.993 81 G HN 0.635 nan 8.290 nan 0.000 0.553 82 S N -0.586 115.047 115.700 -0.112 0.000 2.493 82 S HA -0.075 4.395 4.470 0.000 0.000 0.243 82 S C 1.842 176.300 174.600 -0.236 0.000 0.991 82 S CA 2.152 60.237 58.200 -0.192 0.000 0.957 82 S CB -0.419 62.616 63.200 -0.275 0.000 0.756 82 S HN 0.656 nan 8.310 nan 0.000 0.521 83 Y N 1.233 121.530 120.300 -0.005 0.000 2.439 83 Y HA 0.302 4.852 4.550 0.000 0.000 0.292 83 Y C 1.217 177.025 175.900 -0.153 0.000 1.130 83 Y CA -0.193 57.837 58.100 -0.117 0.000 1.254 83 Y CB -0.078 38.332 38.460 -0.083 0.000 1.000 83 Y HN 0.235 nan 8.280 nan 0.000 0.554 84 L N 1.343 122.599 121.223 0.055 0.000 2.439 84 L HA 0.288 4.628 4.340 0.000 0.000 0.269 84 L C -0.104 176.745 176.870 -0.036 0.000 1.179 84 L CA -0.446 54.390 54.840 -0.006 0.000 0.828 84 L CB 0.686 42.766 42.059 0.036 0.000 1.106 84 L HN -0.103 nan 8.230 nan 0.000 0.467 85 V N -0.870 119.012 119.914 -0.053 0.000 3.159 85 V HA 0.463 4.583 4.120 0.000 0.000 0.308 85 V C -0.433 175.635 176.094 -0.044 0.000 1.190 85 V CA -1.343 60.929 62.300 -0.047 0.000 1.037 85 V CB 1.781 33.571 31.823 -0.055 0.000 1.060 85 V HN 0.637 nan 8.190 nan 0.000 0.437 86 N N 3.249 121.929 118.700 -0.033 0.000 2.292 86 N HA 0.194 4.934 4.740 0.000 0.000 0.258 86 N C -2.355 173.133 175.510 -0.036 0.000 1.261 86 N CA -0.548 52.484 53.050 -0.029 0.000 0.845 86 N CB 0.025 38.500 38.487 -0.020 0.000 1.064 86 N HN 0.730 nan 8.380 nan 0.000 0.471 87 P HA -0.058 nan 4.420 nan 0.000 0.264 87 P C -0.092 177.209 177.300 0.002 0.000 1.193 87 P CA 0.104 63.178 63.100 -0.044 0.000 0.763 87 P CB 0.490 32.139 31.700 -0.085 0.000 0.810 88 E N 2.545 122.764 120.200 0.032 0.000 2.452 88 E HA -0.008 4.342 4.350 0.000 0.000 0.261 88 E C -0.013 176.692 176.600 0.175 0.000 0.987 88 E CA -0.142 56.312 56.400 0.088 0.000 0.926 88 E CB 0.369 30.099 29.700 0.050 0.000 0.934 88 E HN 0.342 nan 8.360 nan 0.000 0.452 89 S N 2.917 118.687 115.700 0.118 0.000 2.629 89 S HA 0.189 4.659 4.470 0.000 0.000 0.302 89 S C 0.838 175.489 174.600 0.084 0.000 1.244 89 S CA 0.977 59.218 58.200 0.068 0.000 1.098 89 S CB -0.338 62.884 63.200 0.037 0.000 0.858 89 S HN 0.826 nan 8.310 nan 0.000 0.502 90 G N 3.666 112.415 108.800 -0.084 0.000 2.211 90 G HA2 -0.162 3.798 3.960 0.000 0.000 0.201 90 G HA3 -0.162 3.798 3.960 0.000 0.000 0.201 90 G C -0.333 174.042 174.900 -0.876 0.000 0.997 90 G CA 0.031 44.888 45.100 -0.405 0.000 0.652 90 G HN 0.689 nan 8.290 nan 0.000 0.500 91 Y N -0.637 119.585 120.300 -0.129 0.000 2.605 91 Y HA 0.616 5.166 4.550 0.000 0.000 0.343 91 Y C 0.942 176.697 175.900 -0.241 0.000 1.036 91 Y CA -0.803 57.189 58.100 -0.179 0.000 1.065 91 Y CB 1.193 39.569 38.460 -0.140 0.000 1.288 91 Y HN -0.032 nan 8.280 nan 0.000 0.481 92 N N -0.666 117.892 118.700 -0.237 0.000 2.414 92 N HA 0.196 4.936 4.740 0.000 0.000 0.177 92 N C -1.075 174.131 175.510 -0.508 0.000 1.062 92 N CA 0.442 53.177 53.050 -0.525 0.000 0.890 92 N CB 0.887 38.741 38.487 -1.054 0.000 1.070 92 N HN 0.211 nan 8.380 nan 0.000 0.454 93 V N 0.047 119.770 119.914 -0.317 0.000 2.760 93 V HA 0.540 4.660 4.120 0.000 0.000 0.309 93 V C -0.813 175.198 176.094 -0.139 0.000 1.077 93 V CA -0.836 61.330 62.300 -0.222 0.000 0.910 93 V CB 2.040 33.743 31.823 -0.200 0.000 1.008 93 V HN -0.097 nan 8.190 nan 0.000 0.424 94 S N 4.487 120.108 115.700 -0.132 0.000 2.526 94 S HA 0.796 5.266 4.470 0.000 0.000 0.293 94 S C -0.862 173.642 174.600 -0.159 0.000 1.092 94 S CA -0.594 57.528 58.200 -0.130 0.000 0.980 94 S CB 1.598 64.738 63.200 -0.100 0.000 1.048 94 S HN 0.541 nan 8.310 nan 0.000 0.483 95 L N 2.922 124.040 121.223 -0.176 0.000 2.341 95 L HA 0.646 4.986 4.340 0.000 0.000 0.278 95 L C -1.172 175.533 176.870 -0.275 0.000 1.005 95 L CA -0.904 53.780 54.840 -0.260 0.000 0.818 95 L CB 1.510 43.418 42.059 -0.252 0.000 1.259 95 L HN 0.404 nan 8.230 nan 0.000 0.418 96 L N 3.482 124.506 121.223 -0.332 0.000 2.356 96 L HA 0.517 4.858 4.340 0.000 0.000 0.277 96 L C -1.459 175.232 176.870 -0.298 0.000 0.996 96 L CA -0.058 54.655 54.840 -0.211 0.000 0.822 96 L CB 1.262 43.265 42.059 -0.092 0.000 1.256 96 L HN 0.273 nan 8.230 nan 0.000 0.413 97 Y N 3.020 123.414 120.300 0.156 0.000 2.328 97 Y HA 0.384 4.934 4.550 0.000 0.000 0.336 97 Y C -0.193 175.792 175.900 0.141 0.000 0.960 97 Y CA -0.738 57.482 58.100 0.199 0.000 1.134 97 Y CB 1.577 40.184 38.460 0.246 0.000 1.166 97 Y HN 0.513 nan 8.280 nan 0.000 0.464 98 D N 3.870 124.408 120.400 0.230 0.000 2.316 98 D HA 0.148 4.788 4.640 0.000 0.000 0.245 98 D C 0.553 176.917 176.300 0.108 0.000 1.171 98 D CA 0.087 54.165 54.000 0.131 0.000 0.856 98 D CB 1.196 42.042 40.800 0.077 0.000 1.090 98 D HN 0.683 nan 8.370 nan 0.000 0.476 99 L N 2.896 124.184 121.223 0.108 0.000 2.622 99 L HA -0.007 4.333 4.340 0.000 0.000 0.233 99 L C 1.286 178.177 176.870 0.034 0.000 1.156 99 L CA 0.705 55.595 54.840 0.083 0.000 0.866 99 L CB -0.036 42.091 42.059 0.114 0.000 0.980 99 L HN 0.412 nan 8.230 nan 0.000 0.448 100 E N -0.317 119.901 120.200 0.030 0.000 2.548 100 E HA 0.061 4.411 4.350 0.000 0.000 0.206 100 E C -0.105 176.498 176.600 0.006 0.000 1.005 100 E CA -0.073 56.336 56.400 0.015 0.000 0.951 100 E CB 0.322 30.033 29.700 0.017 0.000 1.035 100 E HN 0.203 nan 8.360 nan 0.000 0.470 101 N N 0.955 119.657 118.700 0.004 0.000 2.679 101 N HA 0.130 4.870 4.740 0.000 0.000 0.240 101 N C -1.501 174.011 175.510 0.004 0.000 1.537 101 N CA -0.012 53.040 53.050 0.003 0.000 0.793 101 N CB 0.170 38.663 38.487 0.010 0.000 1.391 101 N HN -0.070 nan 8.380 nan 0.000 0.524 102 L N 1.010 122.203 121.223 -0.050 0.000 2.360 102 L HA 0.705 5.045 4.340 0.000 0.000 0.271 102 L C -1.305 175.532 176.870 -0.055 0.000 1.057 102 L CA -1.649 53.124 54.840 -0.112 0.000 0.803 102 L CB 0.788 42.664 42.059 -0.304 0.000 1.207 102 L HN 0.290 nan 8.230 nan 0.000 0.445 103 P HA 0.130 nan 4.420 nan 0.000 0.274 103 P C 0.067 177.355 177.300 -0.020 0.000 1.256 103 P CA -0.415 62.690 63.100 0.008 0.000 0.795 103 P CB 0.964 32.702 31.700 0.063 0.000 1.038 104 A N 0.876 123.695 122.820 -0.002 0.000 1.858 104 A HA -0.074 4.246 4.320 0.000 0.000 0.216 104 A C 1.541 179.122 177.584 -0.005 0.000 1.190 104 A CA 1.638 53.672 52.037 -0.005 0.000 0.617 104 A CB -1.035 17.966 19.000 0.003 0.000 0.827 104 A HN 0.581 nan 8.150 nan 0.000 0.443 105 S N -0.830 114.872 115.700 0.004 0.000 2.423 105 S HA 0.404 4.874 4.470 0.000 0.000 0.317 105 S C 0.566 175.171 174.600 0.009 0.000 1.065 105 S CA -0.583 57.622 58.200 0.008 0.000 1.111 105 S CB 0.648 63.855 63.200 0.012 0.000 0.968 105 S HN 0.386 nan 8.310 nan 0.000 0.474 106 K N 2.876 123.279 120.400 0.006 0.000 2.296 106 K HA 0.004 4.324 4.320 0.000 0.000 0.200 106 K C 1.369 178.009 176.600 0.067 0.000 1.048 106 K CA 0.643 56.937 56.287 0.012 0.000 0.966 106 K CB 0.080 32.602 32.500 0.036 0.000 0.754 106 K HN 0.599 nan 8.250 nan 0.000 0.466 107 D N 0.531 120.964 120.400 0.055 0.000 2.133 107 D HA -0.149 4.491 4.640 0.000 0.000 0.195 107 D C 1.673 178.018 176.300 0.075 0.000 0.997 107 D CA 1.359 55.394 54.000 0.059 0.000 0.840 107 D CB 0.138 40.956 40.800 0.030 0.000 0.947 107 D HN 0.088 nan 8.370 nan 0.000 0.452 108 S N 0.974 116.708 115.700 0.056 0.000 2.359 108 S HA -0.193 4.277 4.470 0.000 0.000 0.224 108 S C 2.311 176.976 174.600 0.108 0.000 1.035 108 S CA 1.362 59.605 58.200 0.072 0.000 1.018 108 S CB -0.510 62.723 63.200 0.054 0.000 0.876 108 S HN 0.505 nan 8.310 nan 0.000 0.448 109 I N -0.148 120.466 120.570 0.072 0.000 2.439 109 I HA -0.019 4.151 4.170 0.000 0.000 0.251 109 I C 1.994 178.131 176.117 0.033 0.000 1.139 109 I CA 0.850 62.173 61.300 0.040 0.000 1.438 109 I CB -0.626 37.317 38.000 -0.094 0.000 1.085 109 I HN 0.054 nan 8.210 nan 0.000 0.427 110 V N 1.674 121.618 119.914 0.050 0.000 2.295 110 V HA -0.306 3.814 4.120 0.000 0.000 0.246 110 V C 2.724 178.834 176.094 0.027 0.000 1.049 110 V CA 2.560 64.853 62.300 -0.011 0.000 1.024 110 V CB -1.245 30.575 31.823 -0.005 0.000 0.648 110 V HN 0.568 nan 8.190 nan 0.000 0.447 111 H N -0.229 118.844 119.070 0.004 0.000 2.387 111 H HA -0.158 4.398 4.556 0.000 0.000 0.299 111 H C 2.367 177.727 175.328 0.054 0.000 1.099 111 H CA 1.770 57.830 56.048 0.020 0.000 1.315 111 H CB 0.142 29.916 29.762 0.019 0.000 1.380 111 H HN 0.266 nan 8.280 nan 0.000 0.513 112 Q N -0.107 119.771 119.800 0.131 0.000 2.123 112 Q HA 0.041 4.381 4.340 0.000 0.000 0.199 112 Q C 2.522 178.693 176.000 0.284 0.000 0.966 112 Q CA 1.144 57.028 55.803 0.136 0.000 0.845 112 Q CB -0.574 28.212 28.738 0.081 0.000 0.907 112 Q HN 0.606 nan 8.270 nan 0.000 0.439 113 A N 0.461 123.430 122.820 0.248 0.000 1.877 113 A HA -0.061 4.260 4.320 0.000 0.000 0.216 113 A C 2.308 179.945 177.584 0.089 0.000 1.186 113 A CA 1.681 53.850 52.037 0.220 0.000 0.620 113 A CB -1.137 17.920 19.000 0.095 0.000 0.822 113 A HN 0.434 nan 8.150 nan 0.000 0.443 114 G N -1.083 107.710 108.800 -0.012 0.000 2.499 114 G HA2 -0.178 3.782 3.960 0.000 0.000 0.221 114 G HA3 -0.178 3.782 3.960 0.000 0.000 0.221 114 G C 1.227 176.111 174.900 -0.027 0.000 1.109 114 G CA 1.074 46.132 45.100 -0.071 0.000 0.749 114 G HN 0.482 nan 8.290 nan 0.000 0.568 115 M N 0.283 119.896 119.600 0.022 0.000 2.560 115 M HA 0.363 4.843 4.480 0.000 0.000 0.297 115 M C 1.670 178.098 176.300 0.214 0.000 1.201 115 M CA -0.233 55.116 55.300 0.083 0.000 0.973 115 M CB 0.415 33.021 32.600 0.009 0.000 1.401 115 M HN 0.137 nan 8.290 nan 0.000 0.497 116 L N 0.945 122.316 121.223 0.246 0.000 1.990 116 L HA -0.297 4.043 4.340 0.000 0.000 0.213 116 L C 2.518 179.560 176.870 0.287 0.000 1.072 116 L CA 1.880 56.881 54.840 0.269 0.000 0.755 116 L CB -0.268 41.904 42.059 0.189 0.000 0.889 116 L HN 0.396 nan 8.230 nan 0.000 0.432 117 K N -0.422 120.175 120.400 0.329 0.000 2.032 117 K HA -0.270 4.050 4.320 0.000 0.000 0.209 117 K C 2.396 179.243 176.600 0.413 0.000 1.048 117 K CA 1.405 57.916 56.287 0.374 0.000 0.927 117 K CB -0.221 32.520 32.500 0.401 0.000 0.712 117 K HN 0.157 nan 8.250 nan 0.000 0.441 118 R N 1.094 121.763 120.500 0.281 0.000 2.083 118 R HA -0.123 4.217 4.340 0.000 0.000 0.237 118 R C 1.471 177.842 176.300 0.118 0.000 1.137 118 R CA 1.763 57.910 56.100 0.078 0.000 0.951 118 R CB -0.675 29.659 30.300 0.058 0.000 0.851 118 R HN 0.329 nan 8.270 nan 0.000 0.434 119 N N 0.166 118.983 118.700 0.196 0.000 2.453 119 N HA -0.099 4.641 4.740 0.000 0.000 0.183 119 N C 1.582 177.232 175.510 0.232 0.000 1.041 119 N CA 0.877 54.054 53.050 0.212 0.000 0.900 119 N CB -0.368 38.298 38.487 0.298 0.000 0.961 119 N HN 0.276 nan 8.380 nan 0.000 0.443 120 C N -0.783 118.677 119.300 0.268 0.000 2.495 120 C HA 0.180 4.640 4.460 0.000 0.000 0.275 120 C C 2.206 177.274 174.990 0.129 0.000 1.392 120 C CA -0.238 58.909 59.018 0.216 0.000 1.766 120 C CB -1.256 26.624 27.740 0.234 0.000 1.933 120 C HN 0.282 nan 8.230 nan 0.000 0.519 121 F N 1.079 121.088 119.950 0.098 0.000 2.317 121 F HA 0.163 4.690 4.527 0.000 0.000 0.290 121 F C 2.490 178.325 175.800 0.058 0.000 1.075 121 F CA 1.001 59.052 58.000 0.085 0.000 1.380 121 F CB -0.643 38.431 39.000 0.123 0.000 1.093 121 F HN 0.086 nan 8.300 nan 0.000 0.524 122 A N -0.455 122.522 122.820 0.262 0.000 1.915 122 A HA -0.333 3.987 4.320 0.000 0.000 0.220 122 A C 2.345 179.984 177.584 0.090 0.000 1.198 122 A CA 2.348 54.505 52.037 0.199 0.000 0.647 122 A CB -1.472 17.585 19.000 0.096 0.000 0.825 122 A HN 0.359 nan 8.150 nan 0.000 0.456 123 S N -1.090 114.625 115.700 0.025 0.000 2.378 123 S HA -0.217 4.253 4.470 0.000 0.000 0.229 123 S C 1.955 176.477 174.600 -0.131 0.000 1.052 123 S CA 2.144 60.320 58.200 -0.040 0.000 1.084 123 S CB -0.775 62.405 63.200 -0.035 0.000 0.950 123 S HN 0.793 nan 8.310 nan 0.000 0.440 124 V N 0.411 120.171 119.914 -0.256 0.000 2.407 124 V HA -0.096 4.024 4.120 0.000 0.000 0.248 124 V C 1.870 177.641 176.094 -0.537 0.000 1.055 124 V CA 2.309 64.349 62.300 -0.434 0.000 1.049 124 V CB -0.737 30.671 31.823 -0.691 0.000 0.662 124 V HN 0.656 nan 8.190 nan 0.000 0.455 125 F N 0.580 120.318 119.950 -0.352 0.000 2.084 125 F HA -0.085 4.442 4.527 0.000 0.000 0.296 125 F C 2.503 177.791 175.800 -0.853 0.000 1.111 125 F CA 2.004 59.574 58.000 -0.718 0.000 1.224 125 F CB -0.700 37.807 39.000 -0.821 0.000 0.991 125 F HN 0.127 nan 8.300 nan 0.000 0.471 126 E N 0.540 120.529 120.200 -0.352 0.000 2.114 126 E HA -0.314 4.036 4.350 0.000 0.000 0.199 126 E C 2.134 178.655 176.600 -0.131 0.000 1.008 126 E CA 1.655 57.944 56.400 -0.184 0.000 0.810 126 E CB -0.199 29.466 29.700 -0.060 0.000 0.739 126 E HN 0.331 nan 8.360 nan 0.000 0.456 127 K N 0.199 120.490 120.400 -0.181 0.000 1.965 127 K HA -0.214 4.106 4.320 0.000 0.000 0.218 127 K C 1.999 178.301 176.600 -0.497 0.000 1.048 127 K CA 1.760 57.852 56.287 -0.326 0.000 0.960 127 K CB -0.345 31.986 32.500 -0.281 0.000 0.732 127 K HN 0.079 nan 8.250 nan 0.000 0.444 128 Y N -0.071 119.926 120.300 -0.504 0.000 2.365 128 Y HA -0.191 4.359 4.550 0.000 0.000 0.287 128 Y C 2.031 178.025 175.900 0.156 0.000 1.162 128 Y CA 0.944 58.892 58.100 -0.254 0.000 1.260 128 Y CB -0.223 38.184 38.460 -0.088 0.000 0.976 128 Y HN 0.160 nan 8.280 nan 0.000 0.548 129 F N -0.666 119.325 119.950 0.070 0.000 2.407 129 F HA -0.118 4.409 4.527 0.000 0.000 0.299 129 F C 2.327 178.162 175.800 0.059 0.000 1.097 129 F CA 0.837 58.891 58.000 0.089 0.000 1.422 129 F CB -0.853 38.204 39.000 0.096 0.000 1.067 129 F HN 0.097 nan 8.300 nan 0.000 0.539 130 Q N -0.433 119.479 119.800 0.187 0.000 2.163 130 Q HA -0.009 4.331 4.340 0.000 0.000 0.198 130 Q C 2.270 178.404 176.000 0.224 0.000 0.954 130 Q CA 1.225 57.109 55.803 0.135 0.000 0.851 130 Q CB -0.450 28.315 28.738 0.044 0.000 0.928 130 Q HN 0.392 nan 8.270 nan 0.000 0.459 131 F N 0.147 120.116 119.950 0.032 0.000 2.065 131 F HA -0.303 4.224 4.527 0.000 0.000 0.298 131 F C 2.531 178.344 175.800 0.022 0.000 1.112 131 F CA 1.018 59.005 58.000 -0.021 0.000 1.212 131 F CB -0.146 38.783 39.000 -0.118 0.000 0.975 131 F HN 0.270 nan 8.300 nan 0.000 0.476 132 Q N 1.384 121.346 119.800 0.271 0.000 2.050 132 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 132 Q C 1.755 177.825 176.000 0.116 0.000 0.980 132 Q CA 1.673 57.572 55.803 0.161 0.000 0.840 132 Q CB -0.508 28.311 28.738 0.136 0.000 0.898 132 Q HN 0.482 nan 8.270 nan 0.000 0.424 133 E N -0.027 120.247 120.200 0.123 0.000 2.501 133 E HA -0.154 4.196 4.350 0.000 0.000 0.203 133 E C -0.047 176.603 176.600 0.083 0.000 1.072 133 E CA 0.624 57.078 56.400 0.091 0.000 0.885 133 E CB 0.183 29.942 29.700 0.099 0.000 0.813 133 E HN 0.382 nan 8.360 nan 0.000 0.556 134 E N -1.839 118.418 120.200 0.094 0.000 2.921 134 E HA 0.168 4.518 4.350 0.000 0.000 0.203 134 E C 0.673 177.301 176.600 0.047 0.000 0.975 134 E CA 0.194 56.636 56.400 0.070 0.000 1.225 134 E CB 1.174 30.925 29.700 0.085 0.000 1.048 134 E HN 0.307 nan 8.360 nan 0.000 0.477 135 G N 2.474 111.303 108.800 0.049 0.000 2.343 135 G HA2 -0.441 3.519 3.960 0.000 0.000 0.264 135 G HA3 -0.441 3.519 3.960 0.000 0.000 0.264 135 G C 0.620 175.524 174.900 0.007 0.000 0.989 135 G CA 0.983 46.100 45.100 0.029 0.000 0.627 135 G HN 0.288 nan 8.290 nan 0.000 0.549 136 K N 1.876 122.271 120.400 -0.009 0.000 2.366 136 K HA 0.152 4.472 4.320 0.000 0.000 0.272 136 K C 0.731 177.265 176.600 -0.109 0.000 1.151 136 K CA 0.840 57.068 56.287 -0.097 0.000 1.173 136 K CB -0.075 32.318 32.500 -0.178 0.000 0.853 136 K HN 0.680 nan 8.250 nan 0.000 0.473 137 E N 1.546 121.687 120.200 -0.098 0.000 2.469 137 E HA 0.366 4.716 4.350 0.000 0.000 0.246 137 E C 0.901 177.441 176.600 -0.100 0.000 0.969 137 E CA -0.557 55.804 56.400 -0.065 0.000 0.881 137 E CB 0.875 30.562 29.700 -0.022 0.000 1.320 137 E HN 0.607 nan 8.360 nan 0.000 0.421 138 G N 0.203 108.974 108.800 -0.049 0.000 2.353 138 G HA2 -0.294 3.666 3.960 0.000 0.000 0.258 138 G HA3 -0.294 3.666 3.960 0.000 0.000 0.258 138 G C 0.119 174.984 174.900 -0.059 0.000 1.013 138 G CA 0.569 45.642 45.100 -0.045 0.000 0.622 138 G HN 0.439 nan 8.290 nan 0.000 0.535 139 E N 1.805 121.919 120.200 -0.143 0.000 2.529 139 E HA 0.038 4.388 4.350 0.000 0.000 0.259 139 E C 0.900 177.524 176.600 0.041 0.000 0.966 139 E CA 0.119 56.410 56.400 -0.183 0.000 0.937 139 E CB 0.068 29.417 29.700 -0.584 0.000 0.923 139 E HN 0.696 nan 8.360 nan 0.000 0.468 140 N N 1.849 120.606 118.700 0.095 0.000 2.265 140 N HA -0.085 4.656 4.740 0.000 0.000 0.231 140 N C 0.283 176.009 175.510 0.360 0.000 1.266 140 N CA 0.260 53.423 53.050 0.188 0.000 0.862 140 N CB 0.451 39.045 38.487 0.178 0.000 1.100 140 N HN 0.338 nan 8.380 nan 0.000 0.439 141 R N 0.233 120.905 120.500 0.288 0.000 2.457 141 R HA 0.607 4.947 4.340 0.000 0.000 0.284 141 R C -0.807 175.574 176.300 0.135 0.000 1.024 141 R CA -0.907 55.347 56.100 0.257 0.000 1.025 141 R CB 0.841 31.228 30.300 0.144 0.000 1.063 141 R HN 0.391 nan 8.270 nan 0.000 0.493 142 A N 2.485 125.162 122.820 -0.239 0.000 2.363 142 A HA 0.433 4.753 4.320 0.000 0.000 0.270 142 A C -0.382 177.021 177.584 -0.302 0.000 1.121 142 A CA -0.741 51.043 52.037 -0.422 0.000 0.800 142 A CB 0.849 19.170 19.000 -1.131 0.000 1.052 142 A HN 0.519 nan 8.150 nan 0.000 0.493 143 V N 5.023 124.810 119.914 -0.212 0.000 2.340 143 V HA 0.236 4.356 4.120 0.000 0.000 0.277 143 V C -0.731 175.084 176.094 -0.466 0.000 1.017 143 V CA -0.385 61.685 62.300 -0.384 0.000 0.820 143 V CB 0.744 32.439 31.823 -0.213 0.000 1.028 143 V HN 0.681 nan 8.190 nan 0.000 0.436 144 I N 3.765 123.998 120.570 -0.560 0.000 2.312 144 I HA 0.364 4.534 4.170 0.000 0.000 0.290 144 I C 0.111 175.919 176.117 -0.516 0.000 1.008 144 I CA -0.523 60.519 61.300 -0.431 0.000 1.226 144 I CB 0.947 38.728 38.000 -0.365 0.000 1.371 144 I HN 0.605 nan 8.210 nan 0.000 0.468 145 H N 6.202 125.125 119.070 -0.245 0.000 2.820 145 H HA 0.122 4.678 4.556 0.000 0.000 0.248 145 H C 0.822 175.913 175.328 -0.394 0.000 1.714 145 H CA -0.333 55.544 56.048 -0.285 0.000 1.334 145 H CB -0.328 29.339 29.762 -0.157 0.000 1.693 145 H HN 0.524 nan 8.280 nan 0.000 0.548 146 Y N -0.181 119.802 120.300 -0.528 0.000 2.569 146 Y HA 0.068 4.618 4.550 0.000 0.000 0.293 146 Y C 0.381 176.173 175.900 -0.180 0.000 1.144 146 Y CA -0.021 57.536 58.100 -0.905 0.000 1.321 146 Y CB 0.094 38.240 38.460 -0.525 0.000 0.982 146 Y HN 0.138 nan 8.280 nan 0.000 0.558 147 R N -0.102 120.114 120.500 -0.472 0.000 2.799 147 R HA 0.139 4.479 4.340 0.000 0.000 0.270 147 R C -0.037 176.171 176.300 -0.154 0.000 1.010 147 R CA -0.641 55.330 56.100 -0.216 0.000 0.916 147 R CB 1.196 31.309 30.300 -0.312 0.000 1.228 147 R HN -0.074 nan 8.270 nan 0.000 0.469 148 D N 1.018 121.376 120.400 -0.070 0.000 2.158 148 D HA -0.163 4.477 4.640 0.000 0.000 0.197 148 D C 0.568 176.822 176.300 -0.077 0.000 0.995 148 D CA 1.738 55.704 54.000 -0.057 0.000 0.846 148 D CB 0.141 40.918 40.800 -0.039 0.000 0.941 148 D HN 0.533 nan 8.370 nan 0.000 0.456 149 D N -0.786 119.551 120.400 -0.106 0.000 2.720 149 D HA 0.134 4.774 4.640 0.000 0.000 0.285 149 D C -0.209 176.008 176.300 -0.138 0.000 1.359 149 D CA -0.233 53.715 54.000 -0.087 0.000 0.818 149 D CB -0.194 40.573 40.800 -0.054 0.000 1.108 149 D HN 0.069 nan 8.370 nan 0.000 0.474 150 E N -0.462 119.580 120.200 -0.265 0.000 2.367 150 E HA 0.619 4.969 4.350 0.000 0.000 0.273 150 E C -1.040 175.254 176.600 -0.510 0.000 0.903 150 E CA -0.783 55.383 56.400 -0.390 0.000 0.764 150 E CB 2.270 31.622 29.700 -0.579 0.000 1.252 150 E HN -0.048 nan 8.360 nan 0.000 0.446 151 T N 1.514 115.886 114.554 -0.304 0.000 2.916 151 T HA 0.457 4.807 4.350 0.000 0.000 0.305 151 T C -0.906 173.712 174.700 -0.138 0.000 1.119 151 T CA -0.696 61.184 62.100 -0.368 0.000 1.008 151 T CB 1.415 69.968 68.868 -0.525 0.000 1.129 151 T HN 0.399 nan 8.240 nan 0.000 0.480 152 M N 2.638 122.052 119.600 -0.308 0.000 2.456 152 M HA 0.651 5.131 4.480 0.000 0.000 0.324 152 M C -2.029 173.910 176.300 -0.602 0.000 1.124 152 M CA -0.730 54.365 55.300 -0.342 0.000 0.959 152 M CB 1.411 33.828 32.600 -0.305 0.000 1.692 152 M HN 0.712 nan 8.290 nan 0.000 0.444 153 Y N 3.251 123.374 120.300 -0.295 0.000 2.329 153 Y HA 0.559 5.109 4.550 0.000 0.000 0.328 153 Y C -0.691 175.035 175.900 -0.290 0.000 0.992 153 Y CA -0.881 57.067 58.100 -0.253 0.000 1.151 153 Y CB 1.648 40.029 38.460 -0.131 0.000 1.150 153 Y HN 0.338 nan 8.280 nan 0.000 0.450 154 V N 3.144 122.878 119.914 -0.300 0.000 2.547 154 V HA 0.586 4.706 4.120 0.000 0.000 0.299 154 V C -0.439 175.447 176.094 -0.347 0.000 1.040 154 V CA -0.847 61.218 62.300 -0.392 0.000 0.913 154 V CB 1.856 33.223 31.823 -0.760 0.000 0.992 154 V HN 0.809 nan 8.190 nan 0.000 0.449 155 E N 2.001 122.174 120.200 -0.045 0.000 2.335 155 E HA 0.490 4.840 4.350 0.000 0.000 0.280 155 E C -1.427 175.362 176.600 0.314 0.000 0.918 155 E CA -0.341 56.185 56.400 0.211 0.000 0.765 155 E CB 2.236 32.016 29.700 0.134 0.000 1.218 155 E HN 0.639 nan 8.360 nan 0.000 0.425 156 S N 2.619 118.583 115.700 0.439 0.000 2.651 156 S HA 0.664 5.134 4.470 0.000 0.000 0.291 156 S C -0.839 173.868 174.600 0.177 0.000 1.141 156 S CA -0.395 57.994 58.200 0.315 0.000 1.027 156 S CB 0.790 64.221 63.200 0.385 0.000 1.043 156 S HN 0.473 nan 8.310 nan 0.000 0.530 157 K N 0.783 121.253 120.400 0.118 0.000 2.367 157 K HA 0.338 4.658 4.320 0.000 0.000 0.272 157 K C 0.183 176.816 176.600 0.055 0.000 1.046 157 K CA -0.982 55.345 56.287 0.067 0.000 0.895 157 K CB 0.472 32.998 32.500 0.042 0.000 1.512 157 K HN 0.363 nan 8.250 nan 0.000 0.433 158 K N 1.296 121.719 120.400 0.039 0.000 1.991 158 K HA -0.153 4.167 4.320 0.000 0.000 0.212 158 K C 0.919 177.545 176.600 0.042 0.000 1.049 158 K CA 2.270 58.580 56.287 0.037 0.000 0.932 158 K CB -0.177 32.343 32.500 0.032 0.000 0.717 158 K HN 0.508 nan 8.250 nan 0.000 0.441 159 D N -0.516 119.910 120.400 0.042 0.000 2.338 159 D HA 0.015 4.655 4.640 0.000 0.000 0.208 159 D C 0.469 176.776 176.300 0.011 0.000 0.997 159 D CA 0.311 54.346 54.000 0.057 0.000 0.880 159 D CB 0.376 41.239 40.800 0.105 0.000 0.980 159 D HN 0.338 nan 8.370 nan 0.000 0.509 160 R N -0.042 120.423 120.500 -0.059 0.000 2.912 160 R HA 0.685 5.025 4.340 0.000 0.000 0.262 160 R C -1.121 175.125 176.300 -0.089 0.000 1.057 160 R CA -0.763 55.214 56.100 -0.205 0.000 0.981 160 R CB 1.707 31.759 30.300 -0.414 0.000 1.201 160 R HN -0.289 nan 8.270 nan 0.000 0.484 161 V N 0.767 120.619 119.914 -0.104 0.000 2.577 161 V HA 0.421 4.541 4.120 0.000 0.000 0.303 161 V C -0.465 175.650 176.094 0.035 0.000 1.042 161 V CA -0.743 61.586 62.300 0.049 0.000 0.872 161 V CB 1.815 33.721 31.823 0.139 0.000 0.998 161 V HN 0.996 nan 8.190 nan 0.000 0.423 162 T N 1.390 115.986 114.554 0.071 0.000 2.792 162 T HA 0.760 5.111 4.350 0.000 0.000 0.280 162 T C -0.741 174.006 174.700 0.079 0.000 0.990 162 T CA -0.706 61.432 62.100 0.063 0.000 0.960 162 T CB 1.576 70.465 68.868 0.034 0.000 0.939 162 T HN 0.313 nan 8.240 nan 0.000 0.439 163 V N 3.971 123.949 119.914 0.106 0.000 2.347 163 V HA 0.494 4.614 4.120 0.000 0.000 0.280 163 V C -0.186 175.932 176.094 0.040 0.000 1.021 163 V CA -0.769 61.550 62.300 0.031 0.000 0.847 163 V CB 1.407 33.260 31.823 0.050 0.000 0.990 163 V HN 0.879 nan 8.190 nan 0.000 0.444 164 V N 5.924 125.832 119.914 -0.009 0.000 2.384 164 V HA 0.513 4.633 4.120 0.000 0.000 0.287 164 V C -0.601 175.562 176.094 0.115 0.000 1.020 164 V CA -0.438 61.948 62.300 0.142 0.000 0.850 164 V CB 1.440 33.362 31.823 0.165 0.000 0.987 164 V HN 0.661 nan 8.190 nan 0.000 0.436 165 F N 2.581 122.729 119.950 0.329 0.000 2.420 165 F HA 0.491 5.018 4.527 0.000 0.000 0.342 165 F C 0.712 176.651 175.800 0.232 0.000 1.113 165 F CA -0.260 57.931 58.000 0.318 0.000 1.059 165 F CB 1.987 41.186 39.000 0.331 0.000 1.128 165 F HN 0.403 nan 8.300 nan 0.000 0.475 166 S N 2.929 118.813 115.700 0.308 0.000 2.528 166 S HA 0.339 4.809 4.470 0.000 0.000 0.303 166 S C -0.305 174.277 174.600 -0.029 0.000 1.123 166 S CA -0.345 57.787 58.200 -0.114 0.000 1.138 166 S CB 0.269 63.431 63.200 -0.063 0.000 0.984 166 S HN 0.715 nan 8.310 nan 0.000 0.474 167 T N 3.465 118.002 114.554 -0.029 0.000 2.952 167 T HA 0.709 5.059 4.350 0.000 0.000 0.286 167 T C -0.883 173.699 174.700 -0.196 0.000 1.024 167 T CA -0.445 61.618 62.100 -0.061 0.000 1.029 167 T CB 1.036 69.880 68.868 -0.040 0.000 1.094 167 T HN 0.398 nan 8.240 nan 0.000 0.515 168 V N 3.792 123.562 119.914 -0.241 0.000 2.540 168 V HA 0.528 4.648 4.120 0.000 0.000 0.302 168 V C -1.109 174.854 176.094 -0.217 0.000 1.035 168 V CA -0.843 61.360 62.300 -0.162 0.000 0.873 168 V CB 1.454 33.239 31.823 -0.063 0.000 0.992 168 V HN 0.825 nan 8.190 nan 0.000 0.428 169 F N 4.334 124.389 119.950 0.176 0.000 2.308 169 F HA 0.489 5.016 4.527 0.000 0.000 0.370 169 F C 1.434 177.304 175.800 0.116 0.000 1.100 169 F CA -0.837 57.276 58.000 0.189 0.000 1.108 169 F CB 1.159 40.252 39.000 0.155 0.000 1.293 169 F HN 0.373 nan 8.300 nan 0.000 0.478 170 K N 0.704 121.223 120.400 0.198 0.000 2.032 170 K HA -0.172 4.148 4.320 0.000 0.000 0.209 170 K C 0.056 176.743 176.600 0.146 0.000 1.048 170 K CA 1.116 57.482 56.287 0.131 0.000 0.927 170 K CB -0.282 32.263 32.500 0.075 0.000 0.712 170 K HN 0.537 nan 8.250 nan 0.000 0.441 171 D N 1.477 121.973 120.400 0.160 0.000 2.371 171 D HA -0.005 4.635 4.640 0.000 0.000 0.256 171 D C 0.507 176.884 176.300 0.129 0.000 1.193 171 D CA 0.050 54.126 54.000 0.126 0.000 0.881 171 D CB 0.769 41.636 40.800 0.111 0.000 1.143 171 D HN -0.023 nan 8.370 nan 0.000 0.473 172 D N 2.349 122.806 120.400 0.096 0.000 2.158 172 D HA -0.163 4.477 4.640 0.000 0.000 0.197 172 D C 1.020 177.343 176.300 0.038 0.000 0.995 172 D CA 1.055 55.103 54.000 0.079 0.000 0.846 172 D CB 0.119 40.958 40.800 0.065 0.000 0.941 172 D HN 0.503 nan 8.370 nan 0.000 0.456 173 D N 0.278 120.696 120.400 0.029 0.000 2.269 173 D HA -0.083 4.557 4.640 0.000 0.000 0.208 173 D C 1.236 177.517 176.300 -0.030 0.000 0.963 173 D CA 0.508 54.507 54.000 -0.002 0.000 0.864 173 D CB -0.163 40.642 40.800 0.008 0.000 0.936 173 D HN 0.156 nan 8.370 nan 0.000 0.505 174 D N -0.180 120.222 120.400 0.004 0.000 2.264 174 D HA -0.085 4.555 4.640 0.000 0.000 0.208 174 D C 2.147 178.295 176.300 -0.253 0.000 0.966 174 D CA 0.221 54.219 54.000 -0.004 0.000 0.864 174 D CB 0.131 41.039 40.800 0.180 0.000 0.933 174 D HN 0.051 nan 8.370 nan 0.000 0.499 175 V N 0.007 119.724 119.914 -0.328 0.000 2.307 175 V HA -0.194 3.926 4.120 0.000 0.000 0.245 175 V C 2.507 178.311 176.094 -0.484 0.000 1.045 175 V CA 0.987 62.877 62.300 -0.683 0.000 1.024 175 V CB -0.400 31.267 31.823 -0.261 0.000 0.651 175 V HN 0.085 nan 8.190 nan 0.000 0.449 176 V N 0.010 119.772 119.914 -0.254 0.000 2.261 176 V HA -0.269 3.852 4.120 0.000 0.000 0.246 176 V C 2.216 178.222 176.094 -0.146 0.000 1.047 176 V CA 2.295 64.489 62.300 -0.177 0.000 1.015 176 V CB -0.521 31.243 31.823 -0.098 0.000 0.642 176 V HN 0.434 nan 8.190 nan 0.000 0.446 177 I N 0.689 121.194 120.570 -0.108 0.000 2.264 177 I HA -0.190 3.980 4.170 0.000 0.000 0.248 177 I C 2.570 178.699 176.117 0.020 0.000 1.111 177 I CA 1.608 62.900 61.300 -0.013 0.000 1.382 177 I CB -0.950 37.065 38.000 0.024 0.000 1.060 177 I HN 0.432 nan 8.210 nan 0.000 0.418 178 G N 1.093 109.786 108.800 -0.179 0.000 2.446 178 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 178 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 178 G C 1.704 176.488 174.900 -0.193 0.000 1.168 178 G CA 0.626 45.592 45.100 -0.223 0.000 0.771 178 G HN 0.327 nan 8.290 nan 0.000 0.551 179 K N -0.022 120.219 120.400 -0.265 0.000 2.113 179 K HA -0.075 4.245 4.320 0.000 0.000 0.208 179 K C 2.559 179.093 176.600 -0.111 0.000 1.047 179 K CA 1.183 57.342 56.287 -0.213 0.000 0.928 179 K CB -0.362 32.066 32.500 -0.120 0.000 0.716 179 K HN 0.237 nan 8.250 nan 0.000 0.446 180 V N 0.866 120.740 119.914 -0.067 0.000 2.255 180 V HA -0.252 3.868 4.120 0.000 0.000 0.247 180 V C 2.013 178.048 176.094 -0.099 0.000 1.051 180 V CA 1.828 64.075 62.300 -0.089 0.000 1.018 180 V CB -0.546 31.205 31.823 -0.120 0.000 0.641 180 V HN 0.161 nan 8.190 nan 0.000 0.445 181 F N -1.184 118.715 119.950 -0.084 0.000 2.102 181 F HA -0.196 4.331 4.527 0.000 0.000 0.298 181 F C 2.484 178.354 175.800 0.116 0.000 1.105 181 F CA 1.594 59.592 58.000 -0.004 0.000 1.239 181 F CB -0.477 38.552 39.000 0.047 0.000 0.991 181 F HN 0.083 nan 8.300 nan 0.000 0.474 182 M N -0.438 119.260 119.600 0.162 0.000 2.159 182 M HA -0.225 4.255 4.480 0.000 0.000 0.263 182 M C 2.224 178.591 176.300 0.112 0.000 1.063 182 M CA 1.415 56.739 55.300 0.041 0.000 1.110 182 M CB -1.387 30.745 32.600 -0.781 0.000 1.374 182 M HN 0.149 nan 8.290 nan 0.000 0.411 183 Q N 0.848 120.668 119.800 0.034 0.000 2.096 183 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 183 Q C 1.800 177.817 176.000 0.029 0.000 0.982 183 Q CA 1.660 57.492 55.803 0.048 0.000 0.850 183 Q CB -0.145 28.594 28.738 0.002 0.000 0.901 183 Q HN 0.378 nan 8.270 nan 0.000 0.422 184 E N -0.849 119.334 120.200 -0.029 0.000 2.204 184 E HA -0.119 4.231 4.350 0.000 0.000 0.194 184 E C 1.755 178.285 176.600 -0.117 0.000 0.989 184 E CA 0.648 56.977 56.400 -0.119 0.000 0.824 184 E CB -0.229 29.319 29.700 -0.253 0.000 0.756 184 E HN 0.431 nan 8.360 nan 0.000 0.477 185 F N 1.215 121.166 119.950 0.001 0.000 2.163 185 F HA -0.111 4.416 4.527 0.000 0.000 0.297 185 F C 2.373 178.148 175.800 -0.042 0.000 1.094 185 F CA 0.985 58.977 58.000 -0.015 0.000 1.290 185 F CB -0.026 38.969 39.000 -0.008 0.000 1.017 185 F HN -0.082 nan 8.300 nan 0.000 0.483 186 K N 0.864 121.375 120.400 0.184 0.000 2.520 186 K HA -0.153 4.167 4.320 0.000 0.000 0.197 186 K C 0.860 177.499 176.600 0.065 0.000 1.043 186 K CA 1.496 57.853 56.287 0.117 0.000 0.944 186 K CB -0.229 32.355 32.500 0.140 0.000 0.770 186 K HN 0.330 nan 8.250 nan 0.000 0.480 187 E N -2.121 118.100 120.200 0.036 0.000 2.641 187 E HA 0.110 4.460 4.350 0.000 0.000 0.224 187 E C 1.282 177.873 176.600 -0.014 0.000 0.951 187 E CA 0.215 56.619 56.400 0.007 0.000 1.102 187 E CB 0.675 30.369 29.700 -0.010 0.000 1.091 187 E HN 0.406 nan 8.360 nan 0.000 0.507 188 G N 1.480 110.265 108.800 -0.025 0.000 2.499 188 G HA2 -0.290 3.670 3.960 0.000 0.000 0.221 188 G HA3 -0.290 3.670 3.960 0.000 0.000 0.221 188 G C 1.547 176.441 174.900 -0.010 0.000 1.109 188 G CA 0.389 45.461 45.100 -0.047 0.000 0.749 188 G HN 0.097 nan 8.290 nan 0.000 0.568 189 R N -0.117 120.391 120.500 0.013 0.000 2.193 189 R HA 0.032 4.372 4.340 0.000 0.000 0.229 189 R C 2.172 178.495 176.300 0.039 0.000 1.110 189 R CA 0.448 56.568 56.100 0.033 0.000 0.988 189 R CB -0.112 30.214 30.300 0.043 0.000 0.871 189 R HN 0.255 nan 8.270 nan 0.000 0.458 190 R N -0.438 120.072 120.500 0.017 0.000 2.343 190 R HA 0.025 4.365 4.340 0.000 0.000 0.202 190 R C 0.951 177.256 176.300 0.009 0.000 1.023 190 R CA 0.668 56.775 56.100 0.010 0.000 1.084 190 R CB 0.411 30.708 30.300 -0.005 0.000 0.956 190 R HN 0.156 nan 8.270 nan 0.000 0.478 191 A N -0.493 122.337 122.820 0.016 0.000 2.530 191 A HA 0.222 4.542 4.320 0.000 0.000 0.214 191 A C 0.066 177.675 177.584 0.040 0.000 1.352 191 A CA -0.099 51.947 52.037 0.014 0.000 1.035 191 A CB 0.996 19.986 19.000 -0.017 0.000 1.296 191 A HN 0.047 nan 8.150 nan 0.000 0.563 192 S N 0.717 116.450 115.700 0.055 0.000 2.446 192 S HA 0.227 4.697 4.470 0.000 0.000 0.230 192 S C 0.380 175.002 174.600 0.037 0.000 1.051 192 S CA -0.416 57.811 58.200 0.045 0.000 1.113 192 S CB 0.254 63.455 63.200 0.002 0.000 1.184 192 S HN 0.566 nan 8.310 nan 0.000 0.435 193 H N 1.154 120.219 119.070 -0.008 0.000 2.423 193 H HA -0.040 4.516 4.556 0.000 0.000 0.297 193 H C 1.503 176.811 175.328 -0.032 0.000 1.075 193 H CA 1.753 57.787 56.048 -0.023 0.000 1.342 193 H CB -0.776 28.965 29.762 -0.035 0.000 1.395 193 H HN 0.570 nan 8.280 nan 0.000 0.530 194 T N -1.808 112.391 114.554 -0.592 0.000 3.219 194 T HA 0.571 4.921 4.350 0.000 0.000 0.249 194 T C 0.798 175.483 174.700 -0.026 0.000 1.099 194 T CA -0.029 61.858 62.100 -0.355 0.000 0.988 194 T CB -0.340 68.268 68.868 -0.433 0.000 0.999 194 T HN 0.566 nan 8.240 nan 0.000 0.550 195 A N 2.050 124.877 122.820 0.011 0.000 2.282 195 A HA 0.725 5.045 4.320 0.000 0.000 0.319 195 A C -2.516 175.149 177.584 0.134 0.000 1.121 195 A CA -2.157 49.931 52.037 0.085 0.000 0.836 195 A CB 0.126 19.137 19.000 0.018 0.000 1.146 195 A HN 0.222 nan 8.150 nan 0.000 0.494 196 P HA -0.015 nan 4.420 nan 0.000 0.264 196 P C -0.625 176.728 177.300 0.088 0.000 1.179 196 P CA 0.383 63.551 63.100 0.113 0.000 0.763 196 P CB 0.301 32.018 31.700 0.029 0.000 0.806 197 Q N 2.441 122.338 119.800 0.161 0.000 2.274 197 Q HA 0.359 4.699 4.340 0.000 0.000 0.256 197 Q C -1.266 174.675 176.000 -0.098 0.000 0.927 197 Q CA -0.620 55.227 55.803 0.074 0.000 0.939 197 Q CB 0.595 29.440 28.738 0.178 0.000 1.201 197 Q HN 0.154 nan 8.270 nan 0.000 0.426 198 V N 5.176 124.985 119.914 -0.175 0.000 2.472 198 V HA 0.429 4.549 4.120 0.000 0.000 0.290 198 V C -0.381 175.672 176.094 -0.068 0.000 1.037 198 V CA -0.667 61.441 62.300 -0.320 0.000 0.908 198 V CB 1.388 32.943 31.823 -0.447 0.000 0.985 198 V HN 0.717 nan 8.190 nan 0.000 0.454 199 L N 4.448 125.663 121.223 -0.013 0.000 2.323 199 L HA 0.700 5.040 4.340 0.000 0.000 0.265 199 L C -0.845 176.167 176.870 0.236 0.000 1.012 199 L CA -0.245 54.658 54.840 0.105 0.000 0.820 199 L CB 1.880 43.987 42.059 0.080 0.000 1.334 199 L HN 0.606 nan 8.230 nan 0.000 0.427 200 F N 0.524 120.535 119.950 0.100 0.000 2.591 200 F HA 0.713 5.240 4.527 0.000 0.000 0.309 200 F C -0.825 175.079 175.800 0.173 0.000 1.098 200 F CA -0.492 57.605 58.000 0.162 0.000 0.937 200 F CB 2.168 41.272 39.000 0.173 0.000 1.250 200 F HN 0.307 nan 8.300 nan 0.000 0.447 201 S N 4.219 119.418 115.700 -0.835 0.000 2.733 201 S HA 0.340 4.810 4.470 0.000 0.000 0.294 201 S C -0.269 173.863 174.600 -0.780 0.000 1.149 201 S CA -0.450 57.388 58.200 -0.603 0.000 1.034 201 S CB 0.263 63.322 63.200 -0.235 0.000 1.015 201 S HN 0.940 nan 8.310 nan 0.000 0.486 202 H N 4.290 122.954 119.070 -0.676 0.000 4.357 202 H HA 0.241 4.797 4.556 0.000 0.000 0.296 202 H C 2.014 177.367 175.328 0.041 0.000 0.959 202 H CA 1.978 57.893 56.048 -0.222 0.000 0.902 202 H CB -0.181 29.600 29.762 0.032 0.000 2.005 202 H HN 0.683 nan 8.280 nan 0.000 1.348 203 R N 0.057 120.176 120.500 -0.636 0.000 2.119 203 R HA -0.107 4.234 4.340 0.000 0.000 0.246 203 R C -0.142 176.098 176.300 -0.099 0.000 1.146 203 R CA 1.651 57.496 56.100 -0.425 0.000 0.962 203 R CB -0.117 29.990 30.300 -0.321 0.000 0.863 203 R HN 0.530 nan 8.270 nan 0.000 0.442 204 E N 1.446 121.575 120.200 -0.119 0.000 2.249 204 E HA 0.223 4.574 4.350 0.000 0.000 0.280 204 E C -2.258 174.086 176.600 -0.427 0.000 1.016 204 E CA -2.553 53.738 56.400 -0.182 0.000 0.830 204 E CB 1.147 30.758 29.700 -0.147 0.000 1.081 204 E HN 0.251 nan 8.360 nan 0.000 0.395 205 P HA 0.223 nan 4.420 nan 0.000 0.274 205 P C -2.302 174.608 177.300 -0.651 0.000 1.237 205 P CA -1.159 61.115 63.100 -1.377 0.000 0.793 205 P CB -0.190 30.875 31.700 -1.058 0.000 0.977 213 D N 0.331 120.777 120.400 0.075 0.000 2.519 213 D HA 0.338 4.979 4.640 0.000 0.000 0.238 213 D C 0.839 177.205 176.300 0.111 0.000 1.192 213 D CA -0.209 53.838 54.000 0.078 0.000 0.835 213 D CB -0.591 40.256 40.800 0.078 0.000 0.975 213 D HN 0.936 nan 8.370 nan 0.000 0.490 214 A N 0.705 123.595 122.820 0.117 0.000 2.537 214 A HA 0.408 4.728 4.320 0.000 0.000 0.260 214 A C 0.966 178.654 177.584 0.174 0.000 1.082 214 A CA -0.112 52.037 52.037 0.188 0.000 0.765 214 A CB -0.063 19.017 19.000 0.134 0.000 1.019 214 A HN 0.473 nan 8.150 nan 0.000 0.507 215 A N 2.714 125.655 122.820 0.202 0.000 2.520 215 A HA 0.449 4.769 4.320 0.000 0.000 0.235 215 A C 0.121 177.821 177.584 0.193 0.000 1.065 215 A CA 0.150 52.282 52.037 0.157 0.000 0.764 215 A CB 0.099 19.174 19.000 0.124 0.000 1.002 215 A HN 1.253 nan 8.150 nan 0.000 0.502 216 V N 2.204 122.187 119.914 0.116 0.000 2.443 216 V HA 0.712 4.832 4.120 0.000 0.000 0.293 216 V C 0.573 176.707 176.094 0.066 0.000 1.021 216 V CA 0.489 62.845 62.300 0.093 0.000 0.848 216 V CB 1.290 33.132 31.823 0.032 0.000 0.998 216 V HN 1.428 nan 8.190 nan 0.000 0.424 217 G N 2.348 111.187 108.800 0.065 0.000 2.677 217 G HA2 0.414 4.374 3.960 0.000 0.000 0.291 217 G HA3 0.414 4.374 3.960 0.000 0.000 0.291 217 G C -0.178 174.728 174.900 0.010 0.000 1.435 217 G CA -0.413 44.715 45.100 0.046 0.000 0.826 217 G HN 0.450 nan 8.290 nan 0.000 0.491 218 D N -0.085 120.338 120.400 0.039 0.000 2.218 218 D HA -0.091 4.549 4.640 0.000 0.000 0.204 218 D C 1.150 177.559 176.300 0.182 0.000 0.976 218 D CA 1.110 55.152 54.000 0.070 0.000 0.853 218 D CB 0.326 41.197 40.800 0.119 0.000 0.939 218 D HN 0.331 nan 8.370 nan 0.000 0.481 219 N N -0.270 118.549 118.700 0.199 0.000 2.251 219 N HA 0.199 4.939 4.740 0.000 0.000 0.217 219 N C -0.116 175.636 175.510 0.404 0.000 1.124 219 N CA 0.019 53.266 53.050 0.327 0.000 0.843 219 N CB 0.904 39.546 38.487 0.258 0.000 1.024 219 N HN 0.152 nan 8.380 nan 0.000 0.501 220 I N -0.289 120.444 120.570 0.272 0.000 2.525 220 I HA 0.582 4.752 4.170 0.000 0.000 0.301 220 I C 0.529 176.840 176.117 0.324 0.000 0.992 220 I CA -0.969 60.462 61.300 0.217 0.000 1.162 220 I CB 1.908 39.973 38.000 0.108 0.000 1.332 220 I HN -0.039 nan 8.210 nan 0.000 0.458 221 G N 3.819 112.795 108.800 0.292 0.000 2.667 221 G HA2 0.645 4.605 3.960 0.000 0.000 0.298 221 G HA3 0.645 4.605 3.960 0.000 0.000 0.298 221 G C -1.979 173.021 174.900 0.167 0.000 1.377 221 G CA -0.286 45.117 45.100 0.506 0.000 0.964 221 G HN 0.349 nan 8.290 nan 0.000 0.493 222 Y N 1.041 121.482 120.300 0.235 0.000 2.376 222 Y HA 0.506 5.056 4.550 0.000 0.000 0.326 222 Y C 0.026 176.129 175.900 0.338 0.000 0.970 222 Y CA -0.784 57.459 58.100 0.238 0.000 1.248 222 Y CB 1.485 39.987 38.460 0.069 0.000 1.117 222 Y HN 0.315 nan 8.280 nan 0.000 0.476 223 I N 2.551 123.473 120.570 0.587 0.000 2.488 223 I HA 0.497 4.667 4.170 0.000 0.000 0.299 223 I C 0.123 176.510 176.117 0.449 0.000 0.984 223 I CA -0.132 61.493 61.300 0.542 0.000 1.250 223 I CB 1.625 39.952 38.000 0.545 0.000 1.389 223 I HN 0.474 nan 8.210 nan 0.000 0.488 224 T N 5.490 120.214 114.554 0.284 0.000 2.949 224 T HA 0.491 4.841 4.350 0.000 0.000 0.300 224 T C -0.759 174.020 174.700 0.132 0.000 0.988 224 T CA -0.335 61.907 62.100 0.237 0.000 0.993 224 T CB 0.298 69.254 68.868 0.147 0.000 0.984 224 T HN 0.015 nan 8.240 nan 0.000 0.442 225 F N 2.033 121.996 119.950 0.022 0.000 2.399 225 F HA 0.599 5.126 4.527 0.000 0.000 0.334 225 F C 0.198 175.989 175.800 -0.016 0.000 1.097 225 F CA -0.949 57.034 58.000 -0.029 0.000 1.076 225 F CB 1.443 40.407 39.000 -0.060 0.000 1.162 225 F HN 0.183 nan 8.300 nan 0.000 0.495 226 V N 5.540 125.512 119.914 0.097 0.000 2.350 226 V HA 0.351 4.471 4.120 0.000 0.000 0.285 226 V C -0.270 175.764 176.094 -0.100 0.000 1.014 226 V CA -0.711 61.556 62.300 -0.054 0.000 0.831 226 V CB 1.155 32.917 31.823 -0.101 0.000 1.000 226 V HN 0.491 nan 8.190 nan 0.000 0.433 227 L N 5.408 126.561 121.223 -0.117 0.000 2.307 227 L HA 0.624 4.964 4.340 0.000 0.000 0.282 227 L C -0.628 176.105 176.870 -0.229 0.000 1.051 227 L CA -0.157 54.694 54.840 0.018 0.000 0.804 227 L CB 1.091 43.151 42.059 0.000 0.000 1.197 227 L HN 0.403 nan 8.230 nan 0.000 0.431 228 F N 2.034 122.085 119.950 0.169 0.000 2.523 228 F HA 0.420 4.947 4.527 0.000 0.000 0.329 228 F C -1.370 174.280 175.800 -0.251 0.000 1.061 228 F CA -1.909 56.036 58.000 -0.091 0.000 0.967 228 F CB 0.647 39.563 39.000 -0.140 0.000 1.218 228 F HN 0.293 nan 8.300 nan 0.000 0.480 229 P HA -0.258 nan 4.420 nan 0.000 0.219 229 P C 1.073 178.289 177.300 -0.140 0.000 1.151 229 P CA 2.250 65.303 63.100 -0.078 0.000 0.850 229 P CB -0.048 31.640 31.700 -0.019 0.000 0.784 230 R N -2.159 118.195 120.500 -0.243 0.000 2.237 230 R HA -0.101 4.239 4.340 0.000 0.000 0.219 230 R C 1.631 177.799 176.300 -0.219 0.000 1.080 230 R CA 1.274 57.216 56.100 -0.262 0.000 0.995 230 R CB -1.088 29.015 30.300 -0.328 0.000 0.875 230 R HN 0.390 nan 8.270 nan 0.000 0.462 231 H N 0.338 119.391 119.070 -0.028 0.000 2.557 231 H HA 0.105 4.661 4.556 0.000 0.000 0.281 231 H C 1.684 176.893 175.328 -0.199 0.000 0.990 231 H CA 1.455 57.462 56.048 -0.068 0.000 1.278 231 H CB 0.218 29.952 29.762 -0.047 0.000 1.451 231 H HN 0.374 nan 8.280 nan 0.000 0.516 232 T N -0.140 114.245 114.554 -0.281 0.000 3.107 232 T HA -0.015 4.335 4.350 0.000 0.000 0.249 232 T C 0.822 175.421 174.700 -0.168 0.000 1.096 232 T CA -0.246 61.461 62.100 -0.656 0.000 1.012 232 T CB -0.541 67.732 68.868 -0.991 0.000 0.977 232 T HN 0.352 nan 8.240 nan 0.000 0.527 233 N N 1.326 119.991 118.700 -0.057 0.000 2.354 233 N HA 0.416 5.156 4.740 0.000 0.000 0.246 233 N C 1.343 176.900 175.510 0.077 0.000 1.285 233 N CA -0.001 53.061 53.050 0.020 0.000 0.925 233 N CB 0.406 38.895 38.487 0.004 0.000 1.174 233 N HN 0.027 nan 8.380 nan 0.000 0.478 234 A N -0.650 122.217 122.820 0.078 0.000 2.216 234 A HA -0.077 4.243 4.320 0.000 0.000 0.214 234 A C 2.025 179.653 177.584 0.072 0.000 1.160 234 A CA 1.230 53.319 52.037 0.086 0.000 0.725 234 A CB -0.978 18.064 19.000 0.070 0.000 0.784 234 A HN 0.705 nan 8.150 nan 0.000 0.472 235 S N -1.906 113.830 115.700 0.060 0.000 2.497 235 S HA 0.389 4.859 4.470 0.000 0.000 0.218 235 S C 1.714 176.350 174.600 0.059 0.000 1.023 235 S CA 0.894 59.124 58.200 0.051 0.000 0.913 235 S CB -0.021 63.200 63.200 0.036 0.000 0.800 235 S HN 0.692 nan 8.310 nan 0.000 0.505 236 A N 1.030 123.892 122.820 0.070 0.000 2.055 236 A HA 0.378 4.698 4.320 0.000 0.000 0.205 236 A C 1.802 179.456 177.584 0.116 0.000 1.235 236 A CA 0.346 52.433 52.037 0.083 0.000 0.822 236 A CB -0.447 18.602 19.000 0.082 0.000 0.903 236 A HN 0.441 nan 8.150 nan 0.000 0.473 237 R N 0.590 121.180 120.500 0.152 0.000 2.227 237 R HA -0.284 4.056 4.340 0.000 0.000 0.246 237 R C 1.575 177.997 176.300 0.203 0.000 1.119 237 R CA 2.617 58.873 56.100 0.261 0.000 0.930 237 R CB -0.475 29.986 30.300 0.269 0.000 0.912 237 R HN 0.548 nan 8.270 nan 0.000 0.435 238 D N -0.747 119.730 120.400 0.128 0.000 2.088 238 D HA -0.197 4.444 4.640 0.000 0.000 0.191 238 D C 1.617 177.958 176.300 0.069 0.000 0.992 238 D CA 1.739 55.790 54.000 0.086 0.000 0.831 238 D CB -0.745 40.099 40.800 0.073 0.000 0.973 238 D HN 0.313 nan 8.370 nan 0.000 0.447 239 N N 0.141 118.882 118.700 0.069 0.000 2.060 239 N HA -0.168 4.572 4.740 0.000 0.000 0.195 239 N C 1.605 177.135 175.510 0.035 0.000 1.028 239 N CA 2.399 55.480 53.050 0.052 0.000 0.861 239 N CB -0.228 38.291 38.487 0.053 0.000 1.029 239 N HN 0.002 nan 8.380 nan 0.000 0.428 240 T N 0.392 114.983 114.554 0.061 0.000 2.759 240 T HA -0.078 4.272 4.350 0.000 0.000 0.269 240 T C 1.871 176.542 174.700 -0.048 0.000 1.042 240 T CA 1.336 63.459 62.100 0.039 0.000 1.140 240 T CB -0.266 68.685 68.868 0.139 0.000 0.864 240 T HN 0.258 nan 8.240 nan 0.000 0.455 241 I N 1.407 121.950 120.570 -0.046 0.000 2.202 241 I HA -0.190 3.980 4.170 0.000 0.000 0.242 241 I C 2.458 178.521 176.117 -0.090 0.000 1.091 241 I CA 0.912 62.072 61.300 -0.234 0.000 1.368 241 I CB -0.451 37.466 38.000 -0.139 0.000 1.058 241 I HN 0.167 nan 8.210 nan 0.000 0.410 242 N N 1.174 119.887 118.700 0.022 0.000 2.036 242 N HA -0.185 4.555 4.740 0.000 0.000 0.195 242 N C 1.904 177.446 175.510 0.055 0.000 1.037 242 N CA 1.502 54.638 53.050 0.143 0.000 0.855 242 N CB -0.602 37.932 38.487 0.079 0.000 1.033 242 N HN 0.305 nan 8.380 nan 0.000 0.423 243 L N 0.120 121.305 121.223 -0.063 0.000 1.961 243 L HA -0.122 4.218 4.340 0.000 0.000 0.209 243 L C 2.308 179.024 176.870 -0.257 0.000 1.075 243 L CA 0.705 55.448 54.840 -0.162 0.000 0.749 243 L CB -0.611 41.362 42.059 -0.143 0.000 0.890 243 L HN 0.051 nan 8.230 nan 0.000 0.433 244 I N 0.038 120.418 120.570 -0.317 0.000 2.181 244 I HA -0.385 3.786 4.170 0.000 0.000 0.247 244 I C 2.774 178.729 176.117 -0.271 0.000 1.081 244 I CA 1.949 62.987 61.300 -0.436 0.000 1.340 244 I CB -0.542 37.156 38.000 -0.502 0.000 1.036 244 I HN 0.444 nan 8.210 nan 0.000 0.417 245 H N -1.018 117.811 119.070 -0.401 0.000 2.529 245 H HA 0.022 4.578 4.556 0.000 0.000 0.277 245 H C 1.674 176.793 175.328 -0.348 0.000 0.999 245 H CA 1.553 57.415 56.048 -0.309 0.000 1.256 245 H CB -0.926 28.613 29.762 -0.371 0.000 1.402 245 H HN 0.473 nan 8.280 nan 0.000 0.566 246 T N -2.728 111.333 114.554 -0.820 0.000 3.086 246 T HA 0.006 4.356 4.350 0.000 0.000 0.250 246 T C 1.591 176.036 174.700 -0.425 0.000 1.074 246 T CA -0.266 61.430 62.100 -0.674 0.000 0.988 246 T CB -0.813 67.730 68.868 -0.543 0.000 0.988 246 T HN 0.212 nan 8.240 nan 0.000 0.530 247 F N 3.173 122.795 119.950 -0.547 0.000 2.069 247 F HA -0.047 4.480 4.527 0.000 0.000 0.298 247 F C 2.542 178.083 175.800 -0.432 0.000 1.113 247 F CA 1.353 59.040 58.000 -0.521 0.000 1.214 247 F CB -0.265 38.246 39.000 -0.815 0.000 0.978 247 F HN 0.030 nan 8.300 nan 0.000 0.474 248 R N 0.873 120.812 120.500 -0.934 0.000 2.091 248 R HA -0.187 4.153 4.340 0.000 0.000 0.238 248 R C 1.725 177.750 176.300 -0.459 0.000 1.136 248 R CA 2.266 57.908 56.100 -0.764 0.000 0.959 248 R CB -1.170 28.875 30.300 -0.426 0.000 0.856 248 R HN 0.383 nan 8.270 nan 0.000 0.437 249 D N -0.709 119.439 120.400 -0.421 0.000 2.224 249 D HA -0.157 4.483 4.640 0.000 0.000 0.205 249 D C 1.659 177.753 176.300 -0.344 0.000 0.965 249 D CA 0.758 54.511 54.000 -0.412 0.000 0.852 249 D CB -0.360 40.049 40.800 -0.652 0.000 0.947 249 D HN 0.273 nan 8.370 nan 0.000 0.494 250 Y N 1.719 121.749 120.300 -0.451 0.000 2.145 250 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 250 Y C 2.202 177.996 175.900 -0.177 0.000 1.145 250 Y CA 1.137 59.091 58.100 -0.243 0.000 1.148 250 Y CB -0.444 37.916 38.460 -0.166 0.000 0.981 250 Y HN -0.088 nan 8.280 nan 0.000 0.507 251 L N -0.169 120.816 121.223 -0.395 0.000 2.012 251 L HA -0.251 4.089 4.340 0.000 0.000 0.210 251 L C 2.419 178.986 176.870 -0.506 0.000 1.073 251 L CA 2.150 56.689 54.840 -0.503 0.000 0.748 251 L CB -1.156 40.498 42.059 -0.674 0.000 0.891 251 L HN 0.332 nan 8.230 nan 0.000 0.431 252 H N -2.004 116.853 119.070 -0.355 0.000 2.389 252 H HA -0.185 4.371 4.556 0.000 0.000 0.299 252 H C 2.074 177.247 175.328 -0.259 0.000 1.081 252 H CA 1.964 57.857 56.048 -0.259 0.000 1.345 252 H CB -0.298 29.330 29.762 -0.223 0.000 1.393 252 H HN 0.522 nan 8.280 nan 0.000 0.520 253 Y N 1.646 121.744 120.300 -0.337 0.000 2.165 253 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 253 Y C 2.462 178.056 175.900 -0.511 0.000 1.155 253 Y CA 1.635 59.482 58.100 -0.422 0.000 1.164 253 Y CB -0.548 37.588 38.460 -0.539 0.000 0.978 253 Y HN 0.212 nan 8.280 nan 0.000 0.513 254 H N -0.219 118.487 119.070 -0.607 0.000 2.462 254 H HA -0.032 4.524 4.556 0.000 0.000 0.292 254 H C 2.434 177.347 175.328 -0.693 0.000 1.049 254 H CA 1.625 57.216 56.048 -0.762 0.000 1.334 254 H CB -0.072 29.178 29.762 -0.853 0.000 1.404 254 H HN 0.433 nan 8.280 nan 0.000 0.544 255 I N 0.628 120.863 120.570 -0.559 0.000 2.315 255 I HA -0.226 3.944 4.170 0.000 0.000 0.248 255 I C 2.226 178.230 176.117 -0.188 0.000 1.117 255 I CA 1.115 62.201 61.300 -0.357 0.000 1.404 255 I CB -0.053 37.797 38.000 -0.251 0.000 1.071 255 I HN 0.131 nan 8.210 nan 0.000 0.419 256 K N -0.002 120.276 120.400 -0.203 0.000 2.103 256 K HA -0.112 4.208 4.320 0.000 0.000 0.204 256 K C 2.180 178.671 176.600 -0.181 0.000 1.052 256 K CA 1.270 57.469 56.287 -0.147 0.000 0.945 256 K CB -0.223 32.217 32.500 -0.100 0.000 0.722 256 K HN 0.344 nan 8.250 nan 0.000 0.443 257 C N 0.721 119.841 119.300 -0.301 0.000 2.432 257 C HA -0.031 4.429 4.460 0.000 0.000 0.280 257 C C 2.749 177.689 174.990 -0.085 0.000 1.353 257 C CA 0.709 59.577 59.018 -0.250 0.000 1.766 257 C CB -0.675 26.794 27.740 -0.451 0.000 1.924 257 C HN 0.439 nan 8.230 nan 0.000 0.509 258 S N 0.714 116.387 115.700 -0.045 0.000 2.355 258 S HA -0.149 4.321 4.470 0.000 0.000 0.222 258 S C 1.903 176.509 174.600 0.009 0.000 1.031 258 S CA 1.156 59.397 58.200 0.068 0.000 0.993 258 S CB -0.207 63.080 63.200 0.146 0.000 0.859 258 S HN 0.655 nan 8.310 nan 0.000 0.453 259 K N 1.482 121.828 120.400 -0.090 0.000 2.103 259 K HA -0.058 4.262 4.320 0.000 0.000 0.207 259 K C 2.353 178.714 176.600 -0.398 0.000 1.048 259 K CA 1.213 57.359 56.287 -0.235 0.000 0.930 259 K CB -0.339 32.025 32.500 -0.228 0.000 0.716 259 K HN 0.350 nan 8.250 nan 0.000 0.444 260 A N 0.865 123.561 122.820 -0.207 0.000 1.898 260 A HA -0.200 4.120 4.320 0.000 0.000 0.216 260 A C 2.068 179.648 177.584 -0.007 0.000 1.181 260 A CA 1.223 53.203 52.037 -0.096 0.000 0.620 260 A CB -0.698 18.299 19.000 -0.005 0.000 0.819 260 A HN 0.395 nan 8.150 nan 0.000 0.442 261 Y N 0.710 120.967 120.300 -0.072 0.000 2.200 261 Y HA -0.178 4.372 4.550 0.000 0.000 0.290 261 Y C 1.998 177.885 175.900 -0.022 0.000 1.137 261 Y CA 1.144 59.225 58.100 -0.033 0.000 1.163 261 Y CB -0.157 38.282 38.460 -0.034 0.000 0.988 261 Y HN 0.230 nan 8.280 nan 0.000 0.518 262 I N 0.248 120.690 120.570 -0.214 0.000 2.163 262 I HA -0.373 3.797 4.170 0.000 0.000 0.243 262 I C 2.391 178.421 176.117 -0.146 0.000 1.085 262 I CA 1.909 63.074 61.300 -0.226 0.000 1.347 262 I CB -1.711 36.212 38.000 -0.127 0.000 1.044 262 I HN 0.409 nan 8.210 nan 0.000 0.408 263 H N 0.512 119.503 119.070 -0.132 0.000 2.319 263 H HA -0.192 4.364 4.556 0.000 0.000 0.297 263 H C 2.314 177.558 175.328 -0.141 0.000 1.097 263 H CA 2.064 58.050 56.048 -0.103 0.000 1.285 263 H CB -0.052 29.677 29.762 -0.054 0.000 1.368 263 H HN 0.472 nan 8.280 nan 0.000 0.495 264 T N -0.645 113.877 114.554 -0.053 0.000 2.833 264 T HA -0.138 4.212 4.350 0.000 0.000 0.269 264 T C 1.959 176.548 174.700 -0.184 0.000 1.054 264 T CA 0.971 63.008 62.100 -0.106 0.000 1.135 264 T CB -0.115 68.701 68.868 -0.087 0.000 0.869 264 T HN 0.294 nan 8.240 nan 0.000 0.466 265 R N 0.308 120.615 120.500 -0.322 0.000 2.092 265 R HA 0.162 4.502 4.340 0.000 0.000 0.231 265 R C 2.666 178.865 176.300 -0.169 0.000 1.119 265 R CA 1.474 57.407 56.100 -0.278 0.000 0.970 265 R CB -0.360 29.724 30.300 -0.360 0.000 0.864 265 R HN 0.474 nan 8.270 nan 0.000 0.440 266 M N -0.407 119.121 119.600 -0.120 0.000 2.200 266 M HA -0.099 4.381 4.480 0.000 0.000 0.265 266 M C 2.125 178.374 176.300 -0.086 0.000 1.066 266 M CA 1.470 56.722 55.300 -0.079 0.000 1.127 266 M CB -0.160 32.429 32.600 -0.017 0.000 1.379 266 M HN 0.052 nan 8.290 nan 0.000 0.420 267 R N 0.470 120.923 120.500 -0.079 0.000 2.073 267 R HA -0.087 4.253 4.340 0.000 0.000 0.234 267 R C 2.390 178.638 176.300 -0.086 0.000 1.134 267 R CA 1.614 57.672 56.100 -0.071 0.000 0.952 267 R CB -0.633 29.633 30.300 -0.058 0.000 0.850 267 R HN 0.365 nan 8.270 nan 0.000 0.433 268 A N 1.450 124.208 122.820 -0.103 0.000 1.873 268 A HA -0.201 4.119 4.320 0.000 0.000 0.215 268 A C 2.102 179.581 177.584 -0.175 0.000 1.186 268 A CA 1.515 53.484 52.037 -0.114 0.000 0.616 268 A CB -0.281 18.657 19.000 -0.104 0.000 0.823 268 A HN 0.074 nan 8.150 nan 0.000 0.442 269 K N -0.500 119.762 120.400 -0.229 0.000 2.057 269 K HA -0.069 4.251 4.320 0.000 0.000 0.207 269 K C 2.041 178.309 176.600 -0.553 0.000 1.049 269 K CA 2.161 58.197 56.287 -0.417 0.000 0.931 269 K CB -0.843 31.424 32.500 -0.389 0.000 0.714 269 K HN 0.416 nan 8.250 nan 0.000 0.440 270 T N -0.335 114.059 114.554 -0.267 0.000 2.746 270 T HA -0.152 4.198 4.350 0.000 0.000 0.267 270 T C 1.902 176.579 174.700 -0.037 0.000 1.039 270 T CA 1.647 63.704 62.100 -0.071 0.000 1.142 270 T CB -0.525 68.348 68.868 0.008 0.000 0.866 270 T HN 0.348 nan 8.240 nan 0.000 0.444 271 S N 0.846 116.501 115.700 -0.074 0.000 2.383 271 S HA -0.183 4.287 4.470 0.000 0.000 0.229 271 S C 1.739 176.318 174.600 -0.035 0.000 1.030 271 S CA 1.505 59.681 58.200 -0.039 0.000 1.002 271 S CB -0.537 62.633 63.200 -0.049 0.000 0.829 271 S HN 0.376 nan 8.310 nan 0.000 0.467 272 D N 0.509 120.844 120.400 -0.109 0.000 2.097 272 D HA -0.041 4.599 4.640 0.000 0.000 0.197 272 D C 1.713 178.039 176.300 0.043 0.000 0.984 272 D CA 1.093 55.041 54.000 -0.086 0.000 0.826 272 D CB -0.610 40.072 40.800 -0.196 0.000 0.973 272 D HN 0.536 nan 8.370 nan 0.000 0.460 273 F N 0.798 120.742 119.950 -0.010 0.000 2.091 273 F HA -0.179 4.348 4.527 0.000 0.000 0.299 273 F C 2.438 178.233 175.800 -0.008 0.000 1.103 273 F CA 0.358 58.353 58.000 -0.009 0.000 1.228 273 F CB -0.158 38.836 39.000 -0.010 0.000 0.984 273 F HN -0.060 nan 8.300 nan 0.000 0.477 274 L N -0.035 121.304 121.223 0.193 0.000 2.083 274 L HA -0.232 4.108 4.340 0.000 0.000 0.209 274 L C 2.290 179.201 176.870 0.068 0.000 1.083 274 L CA 1.409 56.309 54.840 0.100 0.000 0.752 274 L CB -0.684 41.414 42.059 0.066 0.000 0.899 274 L HN 0.142 nan 8.230 nan 0.000 0.433 275 K N -0.236 120.201 120.400 0.061 0.000 2.097 275 K HA -0.127 4.193 4.320 0.000 0.000 0.206 275 K C 2.059 178.687 176.600 0.046 0.000 1.049 275 K CA 1.132 57.443 56.287 0.041 0.000 0.933 275 K CB -0.194 32.322 32.500 0.027 0.000 0.717 275 K HN 0.131 nan 8.250 nan 0.000 0.442 276 V N 1.937 121.894 119.914 0.071 0.000 2.307 276 V HA -0.220 3.900 4.120 0.000 0.000 0.245 276 V C 2.282 178.402 176.094 0.042 0.000 1.045 276 V CA 1.435 63.772 62.300 0.063 0.000 1.024 276 V CB -0.390 31.490 31.823 0.095 0.000 0.651 276 V HN 0.287 nan 8.190 nan 0.000 0.449 277 L N 0.290 121.539 121.223 0.045 0.000 2.012 277 L HA -0.204 4.136 4.340 0.000 0.000 0.210 277 L C 2.227 179.107 176.870 0.016 0.000 1.073 277 L CA 1.649 56.502 54.840 0.021 0.000 0.748 277 L CB -0.532 41.538 42.059 0.018 0.000 0.891 277 L HN 0.441 nan 8.230 nan 0.000 0.431 278 N N -0.330 118.383 118.700 0.021 0.000 2.521 278 N HA -0.066 4.675 4.740 0.000 0.000 0.188 278 N C 1.398 176.916 175.510 0.013 0.000 1.146 278 N CA 0.442 53.501 53.050 0.015 0.000 0.893 278 N CB 0.154 38.650 38.487 0.016 0.000 0.975 278 N HN 0.358 nan 8.380 nan 0.000 0.451 279 R N -0.011 120.498 120.500 0.015 0.000 2.312 279 R HA 0.213 4.553 4.340 0.000 0.000 0.205 279 R C 1.251 177.556 176.300 0.009 0.000 0.904 279 R CA 0.014 56.121 56.100 0.013 0.000 1.052 279 R CB 0.376 30.686 30.300 0.016 0.000 1.014 279 R HN 0.039 nan 8.270 nan 0.000 0.503 280 A N 0.914 123.738 122.820 0.008 0.000 2.251 280 A HA 0.102 4.422 4.320 0.000 0.000 0.209 280 A C 0.457 178.042 177.584 0.002 0.000 1.187 280 A CA -0.002 52.037 52.037 0.004 0.000 0.823 280 A CB 0.078 19.078 19.000 0.001 0.000 0.846 280 A HN 0.066 nan 8.150 nan 0.000 0.486 281 R N 1.164 121.666 120.500 0.003 0.000 2.254 281 R HA 0.421 4.761 4.340 0.000 0.000 0.318 281 R C -2.070 174.231 176.300 0.002 0.000 1.031 281 R CA -1.456 54.645 56.100 0.002 0.000 0.905 281 R CB 0.197 30.499 30.300 0.003 0.000 1.050 281 R HN 0.210 nan 8.270 nan 0.000 0.456 282 P HA 0.000 nan 4.420 nan 0.000 0.216 282 P CA 0.000 63.101 63.100 0.001 0.000 0.800 282 P CB 0.000 31.700 31.700 0.000 0.000 0.726