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 2p9i_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 SHREPPLELX XXDAAVGDNI GYITFVLFPR HTNASARDNT INLIHTFRDY DATA SEQUENCE LHYHIKCSKA YIHTRMRAKT SDFLKVLNRA RPD 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 0.000 176.467 176.300 0.279 0.000 1.140 1 M CA 0.000 55.399 55.300 0.165 0.000 0.988 1 M CB 0.000 32.675 32.600 0.124 0.000 1.302 2 I N 2.953 123.699 120.570 0.292 0.000 2.681 2 I HA 0.153 4.324 4.170 0.000 0.000 0.247 2 I C 0.363 176.864 176.117 0.641 0.000 1.091 2 I CA 0.172 61.751 61.300 0.466 0.000 1.442 2 I CB 0.171 38.362 38.000 0.318 0.000 1.219 2 I HN 0.530 nan 8.210 nan 0.000 0.451 3 L N 2.582 124.063 121.223 0.430 0.000 2.371 3 L HA 0.260 4.600 4.340 0.000 0.000 0.272 3 L C -0.308 176.666 176.870 0.173 0.000 1.124 3 L CA -0.302 54.756 54.840 0.363 0.000 0.816 3 L CB 0.946 43.084 42.059 0.132 0.000 1.129 3 L HN 0.126 nan 8.230 nan 0.000 0.448 4 L N 2.722 124.003 121.223 0.097 0.000 2.349 4 L HA 0.198 4.538 4.340 0.000 0.000 0.275 4 L C 0.612 177.469 176.870 -0.022 0.000 1.115 4 L CA -0.305 54.482 54.840 -0.089 0.000 0.820 4 L CB 0.785 42.713 42.059 -0.218 0.000 1.135 4 L HN 0.631 nan 8.230 nan 0.000 0.445 5 E N 1.180 121.382 120.200 0.004 0.000 2.410 5 E HA 0.017 4.368 4.350 0.000 0.000 0.255 5 E C 0.430 177.069 176.600 0.065 0.000 1.194 5 E CA -0.295 56.129 56.400 0.040 0.000 0.955 5 E CB 1.148 30.873 29.700 0.042 0.000 0.988 5 E HN 0.371 nan 8.360 nan 0.000 0.461 6 V N 0.477 120.440 119.914 0.083 0.000 3.212 6 V HA -0.040 4.080 4.120 0.000 0.000 0.244 6 V C 0.407 176.571 176.094 0.118 0.000 1.151 6 V CA 0.275 62.656 62.300 0.134 0.000 1.119 6 V CB -0.186 31.730 31.823 0.156 0.000 0.838 6 V HN 0.636 nan 8.190 nan 0.000 0.470 7 N N 1.532 120.262 118.700 0.051 0.000 2.524 7 N HA 0.051 4.792 4.740 0.000 0.000 0.283 7 N C -0.551 174.960 175.510 0.001 0.000 1.142 7 N CA -0.249 52.800 53.050 -0.002 0.000 0.984 7 N CB 0.709 39.149 38.487 -0.077 0.000 1.155 7 N HN 0.211 nan 8.380 nan 0.000 0.467 8 N N 1.238 119.923 118.700 -0.025 0.000 2.422 8 N HA 0.101 4.841 4.740 0.000 0.000 0.264 8 N C 0.425 175.862 175.510 -0.121 0.000 1.063 8 N CA -0.208 52.804 53.050 -0.063 0.000 0.959 8 N CB 0.868 39.288 38.487 -0.111 0.000 1.087 8 N HN 0.508 nan 8.380 nan 0.000 0.483 9 R N 3.070 123.498 120.500 -0.120 0.000 2.148 9 R HA 0.075 4.415 4.340 0.000 0.000 0.223 9 R C 1.771 177.936 176.300 -0.225 0.000 1.088 9 R CA 0.961 56.975 56.100 -0.143 0.000 0.985 9 R CB 0.167 30.402 30.300 -0.107 0.000 0.880 9 R HN 0.642 nan 8.270 nan 0.000 0.451 10 I N 0.432 120.807 120.570 -0.325 0.000 2.252 10 I HA -0.262 3.908 4.170 0.000 0.000 0.245 10 I C 2.129 177.942 176.117 -0.505 0.000 1.102 10 I CA 1.227 62.209 61.300 -0.531 0.000 1.385 10 I CB -0.151 37.255 38.000 -0.990 0.000 1.064 10 I HN 0.120 nan 8.210 nan 0.000 0.414 11 I N 0.718 121.047 120.570 -0.401 0.000 2.127 11 I HA -0.330 3.840 4.170 0.000 0.000 0.241 11 I C 2.503 178.454 176.117 -0.277 0.000 1.075 11 I CA 1.732 62.870 61.300 -0.269 0.000 1.334 11 I CB -0.469 37.402 38.000 -0.216 0.000 1.040 11 I HN 0.276 nan 8.210 nan 0.000 0.405 12 E N 0.539 120.595 120.200 -0.241 0.000 2.051 12 E HA -0.251 4.099 4.350 0.000 0.000 0.192 12 E C 2.109 178.562 176.600 -0.244 0.000 0.991 12 E CA 1.357 57.623 56.400 -0.224 0.000 0.799 12 E CB -0.133 29.479 29.700 -0.146 0.000 0.748 12 E HN 0.534 nan 8.360 nan 0.000 0.449 13 E N 0.036 120.101 120.200 -0.225 0.000 2.150 13 E HA -0.112 4.238 4.350 0.000 0.000 0.193 13 E C 2.089 178.543 176.600 -0.242 0.000 0.985 13 E CA 1.211 57.486 56.400 -0.207 0.000 0.814 13 E CB 0.041 29.633 29.700 -0.179 0.000 0.752 13 E HN 0.174 nan 8.360 nan 0.000 0.466 14 T N 1.503 115.887 114.554 -0.283 0.000 2.737 14 T HA -0.108 4.242 4.350 0.000 0.000 0.265 14 T C 1.964 176.460 174.700 -0.341 0.000 1.038 14 T CA 0.771 62.706 62.100 -0.276 0.000 1.144 14 T CB -0.168 68.536 68.868 -0.274 0.000 0.866 14 T HN 0.084 nan 8.240 nan 0.000 0.434 15 L N 0.709 121.651 121.223 -0.469 0.000 2.056 15 L HA -0.075 4.265 4.340 0.000 0.000 0.207 15 L C 3.100 179.417 176.870 -0.921 0.000 1.078 15 L CA 1.189 55.525 54.840 -0.840 0.000 0.749 15 L CB -0.747 40.713 42.059 -0.999 0.000 0.901 15 L HN 0.254 nan 8.230 nan 0.000 0.433 16 A N 0.171 122.668 122.820 -0.540 0.000 1.883 16 A HA -0.270 4.050 4.320 0.000 0.000 0.217 16 A C 2.209 179.682 177.584 -0.186 0.000 1.186 16 A CA 1.998 53.854 52.037 -0.301 0.000 0.624 16 A CB -0.823 18.073 19.000 -0.173 0.000 0.822 16 A HN 0.339 nan 8.150 nan 0.000 0.444 17 L N -0.536 120.577 121.223 -0.183 0.000 2.042 17 L HA -0.156 4.184 4.340 0.000 0.000 0.210 17 L C 2.153 178.979 176.870 -0.074 0.000 1.076 17 L CA 2.182 56.958 54.840 -0.108 0.000 0.749 17 L CB -0.465 41.527 42.059 -0.110 0.000 0.893 17 L HN 0.176 nan 8.230 nan 0.000 0.432 18 K N -0.774 119.549 120.400 -0.128 0.000 2.057 18 K HA -0.099 4.221 4.320 0.000 0.000 0.206 18 K C 2.124 178.824 176.600 0.166 0.000 1.050 18 K CA 1.266 57.539 56.287 -0.022 0.000 0.935 18 K CB -0.573 31.886 32.500 -0.068 0.000 0.715 18 K HN 0.276 nan 8.250 nan 0.000 0.439 19 F N 1.673 121.589 119.950 -0.056 0.000 2.186 19 F HA -0.088 4.440 4.527 0.000 0.000 0.299 19 F C 2.477 178.260 175.800 -0.029 0.000 1.090 19 F CA 0.635 58.609 58.000 -0.042 0.000 1.307 19 F CB -1.020 37.941 39.000 -0.064 0.000 1.019 19 F HN 0.262 nan 8.300 nan 0.000 0.489 20 E N 0.386 120.681 120.200 0.159 0.000 2.038 20 E HA -0.224 4.126 4.350 0.000 0.000 0.195 20 E C 2.038 178.674 176.600 0.060 0.000 1.000 20 E CA 1.466 57.913 56.400 0.079 0.000 0.803 20 E CB -0.113 29.606 29.700 0.032 0.000 0.750 20 E HN 0.245 nan 8.360 nan 0.000 0.448 21 N N 0.277 119.008 118.700 0.052 0.000 2.188 21 N HA -0.133 4.607 4.740 0.000 0.000 0.184 21 N C 1.734 177.271 175.510 0.046 0.000 1.018 21 N CA 1.218 54.291 53.050 0.038 0.000 0.858 21 N CB -0.285 38.218 38.487 0.025 0.000 0.989 21 N HN 0.264 nan 8.380 nan 0.000 0.426 22 A N 1.156 124.019 122.820 0.071 0.000 1.902 22 A HA 0.012 4.332 4.320 0.000 0.000 0.217 22 A C 2.375 179.980 177.584 0.035 0.000 1.181 22 A CA 1.831 53.903 52.037 0.058 0.000 0.623 22 A CB -0.721 18.328 19.000 0.081 0.000 0.818 22 A HN 0.315 nan 8.150 nan 0.000 0.443 23 A N -0.308 122.534 122.820 0.037 0.000 1.972 23 A HA 0.203 4.523 4.320 0.000 0.000 0.219 23 A C 2.288 179.882 177.584 0.016 0.000 1.169 23 A CA 1.816 53.864 52.037 0.019 0.000 0.635 23 A CB -0.750 18.264 19.000 0.022 0.000 0.810 23 A HN 1.096 nan 8.150 nan 0.000 0.446 24 A N -1.974 120.858 122.820 0.021 0.000 2.238 24 A HA 0.400 4.720 4.320 0.000 0.000 0.208 24 A C 1.874 179.466 177.584 0.012 0.000 1.177 24 A CA 1.224 53.270 52.037 0.015 0.000 0.804 24 A CB -0.906 18.103 19.000 0.014 0.000 0.823 24 A HN 1.851 nan 8.150 nan 0.000 0.482 25 G N -0.631 108.178 108.800 0.014 0.000 2.179 25 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 25 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 25 G C 0.130 175.037 174.900 0.012 0.000 0.977 25 G CA 0.160 45.267 45.100 0.012 0.000 0.641 25 G HN 0.524 nan 8.290 nan 0.000 0.533 26 N N 0.760 119.468 118.700 0.014 0.000 2.340 26 N HA 0.266 5.006 4.740 0.000 0.000 0.236 26 N C 0.491 176.010 175.510 0.014 0.000 1.296 26 N CA 0.215 53.272 53.050 0.012 0.000 0.896 26 N CB 0.372 38.865 38.487 0.011 0.000 1.127 26 N HN 0.133 nan 8.380 nan 0.000 0.442 27 K N 1.989 122.396 120.400 0.012 0.000 2.298 27 K HA 0.265 4.585 4.320 0.000 0.000 0.280 27 K C -1.977 174.632 176.600 0.014 0.000 1.032 27 K CA -1.343 54.952 56.287 0.013 0.000 0.958 27 K CB 0.086 32.591 32.500 0.009 0.000 0.978 27 K HN 0.449 nan 8.250 nan 0.000 0.472 28 P HA 0.084 nan 4.420 nan 0.000 0.271 28 P C -0.377 176.930 177.300 0.012 0.000 1.216 28 P CA -0.055 63.057 63.100 0.021 0.000 0.771 28 P CB 0.822 32.540 31.700 0.030 0.000 0.864 29 E N 1.067 121.271 120.200 0.007 0.000 2.319 29 E HA 0.427 4.777 4.350 0.000 0.000 0.268 29 E C 0.146 176.746 176.600 -0.001 0.000 1.050 29 E CA -0.677 55.723 56.400 0.000 0.000 0.878 29 E CB 1.487 31.183 29.700 -0.006 0.000 1.066 29 E HN 0.518 nan 8.360 nan 0.000 0.406 30 A N 1.661 124.480 122.820 -0.001 0.000 2.445 30 A HA 0.303 4.623 4.320 0.000 0.000 0.242 30 A C -0.263 177.315 177.584 -0.009 0.000 1.075 30 A CA -0.289 51.747 52.037 -0.002 0.000 0.777 30 A CB 0.640 19.642 19.000 0.002 0.000 1.013 30 A HN 0.293 nan 8.150 nan 0.000 0.493 31 V N 1.524 121.429 119.914 -0.015 0.000 2.638 31 V HA 0.710 4.830 4.120 0.000 0.000 0.306 31 V C -1.272 174.807 176.094 -0.024 0.000 1.052 31 V CA -0.365 61.920 62.300 -0.025 0.000 0.885 31 V CB 1.880 33.677 31.823 -0.042 0.000 0.999 31 V HN 1.080 nan 8.190 nan 0.000 0.424 32 E N 4.792 124.991 120.200 -0.002 0.000 2.361 32 E HA 0.652 5.002 4.350 0.000 0.000 0.270 32 E C -2.049 174.597 176.600 0.078 0.000 0.911 32 E CA -0.268 56.152 56.400 0.035 0.000 0.818 32 E CB 1.881 31.618 29.700 0.062 0.000 1.332 32 E HN 0.536 nan 8.360 nan 0.000 0.402 33 V N 3.325 123.315 119.914 0.127 0.000 2.623 33 V HA 0.610 4.730 4.120 0.000 0.000 0.304 33 V C -0.425 175.915 176.094 0.410 0.000 1.054 33 V CA -0.819 61.609 62.300 0.213 0.000 0.882 33 V CB 2.189 34.096 31.823 0.139 0.000 1.002 33 V HN 0.708 nan 8.190 nan 0.000 0.424 34 T N 5.820 120.599 114.554 0.375 0.000 2.829 34 T HA 0.891 5.241 4.350 0.000 0.000 0.280 34 T C -0.675 174.288 174.700 0.438 0.000 0.999 34 T CA -0.286 62.011 62.100 0.328 0.000 0.983 34 T CB 1.078 70.045 68.868 0.164 0.000 0.968 34 T HN 0.692 nan 8.240 nan 0.000 0.446 35 F N -0.198 119.832 119.950 0.134 0.000 2.877 35 F HA 0.888 5.415 4.527 0.000 0.000 0.319 35 F C -0.862 175.051 175.800 0.188 0.000 1.174 35 F CA -1.663 56.409 58.000 0.119 0.000 0.903 35 F CB 0.569 39.611 39.000 0.070 0.000 1.357 35 F HN 0.709 nan 8.300 nan 0.000 0.472 36 A N -0.178 122.813 122.820 0.285 0.000 2.470 36 A HA 0.834 5.154 4.320 0.000 0.000 0.271 36 A C -1.809 175.887 177.584 0.188 0.000 1.269 36 A CA -0.433 51.679 52.037 0.125 0.000 0.828 36 A CB 1.647 20.673 19.000 0.043 0.000 1.374 36 A HN 0.866 nan 8.150 nan 0.000 0.454 37 D N -1.800 118.600 120.400 0.000 0.000 2.643 37 D HA 0.496 5.136 4.640 0.000 0.000 0.283 37 D C -1.111 175.101 176.300 -0.147 0.000 1.242 37 D CA -0.280 53.647 54.000 -0.121 0.000 0.863 37 D CB 1.209 42.051 40.800 0.071 0.000 1.382 37 D HN 0.282 nan 8.370 nan 0.000 0.444 38 F N 0.868 120.876 119.950 0.097 0.000 2.539 38 F HA 0.090 4.617 4.527 0.000 0.000 0.340 38 F C 1.335 177.205 175.800 0.117 0.000 1.185 38 F CA 0.193 58.230 58.000 0.062 0.000 1.333 38 F CB 0.247 39.248 39.000 0.001 0.000 1.152 38 F HN 0.234 nan 8.300 nan 0.000 0.602 39 D N 0.560 121.152 120.400 0.319 0.000 2.873 39 D HA -0.148 4.492 4.640 0.000 0.000 0.228 39 D C 0.956 177.442 176.300 0.310 0.000 1.122 39 D CA 1.089 55.289 54.000 0.334 0.000 0.758 39 D CB -1.665 39.418 40.800 0.473 0.000 1.094 39 D HN 1.117 nan 8.370 nan 0.000 0.434 40 G N -1.225 107.685 108.800 0.184 0.000 2.203 40 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 40 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 40 G C 0.463 175.395 174.900 0.054 0.000 1.012 40 G CA 0.393 45.562 45.100 0.115 0.000 0.749 40 G HN 0.622 nan 8.290 nan 0.000 0.512 41 V N 0.373 120.304 119.914 0.029 0.000 2.614 41 V HA 0.611 4.731 4.120 0.000 0.000 0.291 41 V C 0.491 176.427 176.094 -0.263 0.000 1.049 41 V CA -0.162 62.051 62.300 -0.146 0.000 1.038 41 V CB 1.613 33.321 31.823 -0.193 0.000 0.980 41 V HN 0.492 nan 8.190 nan 0.000 0.481 42 L N 6.068 127.086 121.223 -0.341 0.000 2.385 42 L HA 0.637 4.977 4.340 0.000 0.000 0.273 42 L C -1.175 175.501 176.870 -0.323 0.000 0.990 42 L CA -0.094 54.587 54.840 -0.265 0.000 0.821 42 L CB 1.712 43.695 42.059 -0.126 0.000 1.279 42 L HN 0.554 nan 8.230 nan 0.000 0.412 43 Y N 2.953 123.043 120.300 -0.350 0.000 2.587 43 Y HA 0.585 5.135 4.550 0.000 0.000 0.337 43 Y C -0.444 175.172 175.900 -0.473 0.000 1.065 43 Y CA -0.622 57.142 58.100 -0.561 0.000 1.126 43 Y CB 1.793 39.492 38.460 -1.268 0.000 1.279 43 Y HN 0.570 nan 8.280 nan 0.000 0.489 44 H N 2.151 120.987 119.070 -0.390 0.000 3.017 44 H HA 0.501 5.057 4.556 0.000 0.000 0.340 44 H C -1.858 173.357 175.328 -0.189 0.000 1.014 44 H CA -0.530 55.333 56.048 -0.309 0.000 1.341 44 H CB 1.147 30.581 29.762 -0.547 0.000 1.739 44 H HN 0.626 nan 8.280 nan 0.000 0.506 45 I N 4.543 125.004 120.570 -0.181 0.000 2.433 45 I HA 0.306 4.476 4.170 0.000 0.000 0.292 45 I C -0.345 175.558 176.117 -0.356 0.000 1.001 45 I CA -0.275 60.911 61.300 -0.190 0.000 1.119 45 I CB 1.741 39.756 38.000 0.025 0.000 1.289 45 I HN 0.650 nan 8.210 nan 0.000 0.438 46 S N 3.544 119.044 115.700 -0.334 0.000 2.655 46 S HA 0.400 4.870 4.470 0.000 0.000 0.266 46 S C -1.330 173.189 174.600 -0.135 0.000 1.149 46 S CA -1.216 56.828 58.200 -0.260 0.000 0.818 46 S CB 1.329 64.279 63.200 -0.418 0.000 1.130 46 S HN 0.576 nan 8.310 nan 0.000 0.476 47 N N 2.513 121.167 118.700 -0.076 0.000 2.457 47 N HA 0.442 5.182 4.740 0.000 0.000 0.250 47 N C -2.797 172.697 175.510 -0.027 0.000 0.982 47 N CA -1.517 51.513 53.050 -0.033 0.000 0.941 47 N CB 1.150 39.630 38.487 -0.011 0.000 1.120 47 N HN 0.470 nan 8.380 nan 0.000 0.505 48 P HA 0.038 nan 4.420 nan 0.000 0.267 48 P C -0.560 176.739 177.300 -0.002 0.000 1.209 48 P CA 0.248 63.340 63.100 -0.014 0.000 0.763 48 P CB 0.478 32.167 31.700 -0.018 0.000 0.816 49 N N 2.549 121.253 118.700 0.005 0.000 2.741 49 N HA -0.195 4.545 4.740 0.000 0.000 0.251 49 N C 1.003 176.518 175.510 0.008 0.000 1.112 49 N CA 1.691 54.746 53.050 0.008 0.000 0.750 49 N CB -1.797 36.693 38.487 0.005 0.000 1.119 49 N HN 0.847 nan 8.380 nan 0.000 0.561 50 G N -0.605 108.200 108.800 0.007 0.000 2.175 50 G HA2 -0.351 3.609 3.960 0.000 0.000 0.265 50 G HA3 -0.351 3.609 3.960 0.000 0.000 0.265 50 G C -0.296 174.609 174.900 0.007 0.000 0.979 50 G CA 0.359 45.463 45.100 0.008 0.000 0.663 50 G HN 0.649 nan 8.290 nan 0.000 0.533 51 D N 0.432 120.836 120.400 0.006 0.000 2.352 51 D HA 0.329 4.969 4.640 0.000 0.000 0.245 51 D C 1.495 177.803 176.300 0.013 0.000 1.224 51 D CA -0.295 53.710 54.000 0.009 0.000 0.879 51 D CB 0.348 41.154 40.800 0.009 0.000 1.057 51 D HN 0.356 nan 8.370 nan 0.000 0.491 52 K N 1.299 121.708 120.400 0.014 0.000 2.515 52 K HA -0.055 4.265 4.320 0.000 0.000 0.196 52 K C 1.506 178.125 176.600 0.031 0.000 1.038 52 K CA 0.914 57.212 56.287 0.018 0.000 0.967 52 K CB 0.142 32.651 32.500 0.015 0.000 0.780 52 K HN 0.468 nan 8.250 nan 0.000 0.483 53 T N -1.909 112.665 114.554 0.033 0.000 3.129 53 T HA 0.129 4.479 4.350 0.000 0.000 0.251 53 T C 0.263 175.002 174.700 0.063 0.000 1.117 53 T CA -0.079 62.048 62.100 0.045 0.000 1.034 53 T CB 0.125 69.013 68.868 0.033 0.000 0.968 53 T HN -0.202 nan 8.240 nan 0.000 0.526 54 K N 1.235 121.669 120.400 0.056 0.000 2.376 54 K HA 0.685 5.005 4.320 0.000 0.000 0.257 54 K C -1.402 175.240 176.600 0.071 0.000 0.939 54 K CA -0.738 55.589 56.287 0.068 0.000 0.809 54 K CB 2.422 34.943 32.500 0.035 0.000 1.121 54 K HN 0.001 nan 8.250 nan 0.000 0.425 55 V N 3.899 123.890 119.914 0.127 0.000 2.407 55 V HA 0.459 4.579 4.120 0.000 0.000 0.291 55 V C -0.501 175.670 176.094 0.127 0.000 1.018 55 V CA -0.784 61.584 62.300 0.113 0.000 0.842 55 V CB 1.448 33.359 31.823 0.147 0.000 0.996 55 V HN 0.769 nan 8.190 nan 0.000 0.426 56 M N 5.721 125.329 119.600 0.013 0.000 2.300 56 M HA 0.706 5.186 4.480 0.000 0.000 0.348 56 M C -1.509 174.752 176.300 -0.065 0.000 1.151 56 M CA -0.416 54.864 55.300 -0.034 0.000 1.046 56 M CB 1.674 34.214 32.600 -0.099 0.000 1.647 56 M HN 0.433 nan 8.290 nan 0.000 0.451 57 V N 3.901 123.795 119.914 -0.034 0.000 2.407 57 V HA 0.516 4.636 4.120 0.000 0.000 0.291 57 V C -0.657 175.369 176.094 -0.114 0.000 1.018 57 V CA -0.515 61.757 62.300 -0.046 0.000 0.842 57 V CB 1.529 33.385 31.823 0.055 0.000 0.996 57 V HN 0.948 nan 8.190 nan 0.000 0.426 58 S N 5.149 120.732 115.700 -0.196 0.000 2.536 58 S HA 0.748 5.218 4.470 0.000 0.000 0.298 58 S C -0.637 173.883 174.600 -0.133 0.000 1.083 58 S CA -0.514 57.533 58.200 -0.254 0.000 0.995 58 S CB 2.226 65.092 63.200 -0.557 0.000 1.058 58 S HN 0.703 nan 8.310 nan 0.000 0.488 59 I N 1.801 122.361 120.570 -0.017 0.000 2.545 59 I HA 0.623 4.793 4.170 0.000 0.000 0.292 59 I C -0.856 175.274 176.117 0.021 0.000 1.040 59 I CA -0.301 60.984 61.300 -0.025 0.000 1.068 59 I CB 1.891 39.847 38.000 -0.073 0.000 1.251 59 I HN 0.638 nan 8.210 nan 0.000 0.424 60 S N 7.570 123.240 115.700 -0.050 0.000 2.519 60 S HA 0.765 5.235 4.470 0.000 0.000 0.309 60 S C -1.314 173.115 174.600 -0.284 0.000 1.100 60 S CA -0.517 57.567 58.200 -0.193 0.000 1.059 60 S CB 0.943 63.932 63.200 -0.352 0.000 1.008 60 S HN 0.451 nan 8.310 nan 0.000 0.478 61 L N 5.462 126.481 121.223 -0.340 0.000 2.406 61 L HA 0.550 4.890 4.340 0.000 0.000 0.272 61 L C 0.956 177.558 176.870 -0.447 0.000 0.980 61 L CA -0.378 54.152 54.840 -0.517 0.000 0.831 61 L CB 1.712 43.252 42.059 -0.865 0.000 1.253 61 L HN 0.644 nan 8.230 nan 0.000 0.406 62 K N 2.103 122.336 120.400 -0.279 0.000 2.281 62 K HA -0.103 4.217 4.320 0.000 0.000 0.203 62 K C 0.736 177.321 176.600 -0.026 0.000 1.046 62 K CA 1.646 57.879 56.287 -0.090 0.000 0.938 62 K CB -0.176 32.349 32.500 0.042 0.000 0.737 62 K HN 0.648 nan 8.250 nan 0.000 0.458 63 F N -2.851 117.112 119.950 0.021 0.000 2.750 63 F HA 0.234 4.761 4.527 0.000 0.000 0.297 63 F C 1.280 177.069 175.800 -0.019 0.000 1.138 63 F CA -1.083 56.922 58.000 0.008 0.000 1.346 63 F CB -0.570 38.448 39.000 0.030 0.000 0.965 63 F HN -0.158 nan 8.300 nan 0.000 0.514 64 Y N 1.814 121.905 120.300 -0.349 0.000 2.274 64 Y HA -0.097 4.453 4.550 0.000 0.000 0.290 64 Y C 2.117 177.952 175.900 -0.109 0.000 1.145 64 Y CA 1.532 59.472 58.100 -0.267 0.000 1.203 64 Y CB -0.038 38.265 38.460 -0.262 0.000 0.984 64 Y HN -0.059 nan 8.280 nan 0.000 0.533 65 K N 0.741 121.053 120.400 -0.147 0.000 2.103 65 K HA -0.191 4.129 4.320 0.000 0.000 0.207 65 K C 1.829 178.311 176.600 -0.197 0.000 1.048 65 K CA 1.856 58.042 56.287 -0.168 0.000 0.930 65 K CB -0.330 32.137 32.500 -0.056 0.000 0.716 65 K HN 0.587 nan 8.250 nan 0.000 0.444 66 E N 0.511 120.655 120.200 -0.093 0.000 2.150 66 E HA -0.101 4.250 4.350 0.000 0.000 0.193 66 E C 2.096 178.665 176.600 -0.052 0.000 0.985 66 E CA 0.675 57.062 56.400 -0.021 0.000 0.814 66 E CB -0.083 29.683 29.700 0.110 0.000 0.752 66 E HN 0.208 nan 8.360 nan 0.000 0.466 67 L N 0.624 121.728 121.223 -0.199 0.000 2.109 67 L HA -0.150 4.191 4.340 0.000 0.000 0.207 67 L C 2.730 179.403 176.870 -0.328 0.000 1.086 67 L CA 0.922 55.615 54.840 -0.244 0.000 0.760 67 L CB -0.331 41.509 42.059 -0.366 0.000 0.910 67 L HN 0.148 nan 8.230 nan 0.000 0.437 68 Q N 0.531 120.001 119.800 -0.550 0.000 2.170 68 Q HA -0.187 4.153 4.340 0.000 0.000 0.203 68 Q C 2.150 177.993 176.000 -0.261 0.000 0.976 68 Q CA 1.572 57.123 55.803 -0.421 0.000 0.858 68 Q CB -0.025 28.454 28.738 -0.432 0.000 0.907 68 Q HN 0.511 nan 8.270 nan 0.000 0.433 69 A N -0.498 122.135 122.820 -0.310 0.000 2.209 69 A HA -0.099 4.221 4.320 0.000 0.000 0.212 69 A C 0.451 177.684 177.584 -0.586 0.000 1.158 69 A CA 0.672 52.462 52.037 -0.412 0.000 0.742 69 A CB -0.094 18.619 19.000 -0.480 0.000 0.790 69 A HN 0.429 nan 8.150 nan 0.000 0.472 70 H N -1.516 117.493 119.070 -0.101 0.000 2.587 70 H HA 0.339 4.895 4.556 0.000 0.000 0.245 70 H C 1.272 176.536 175.328 -0.107 0.000 1.238 70 H CA 0.188 56.184 56.048 -0.087 0.000 0.963 70 H CB -0.052 29.670 29.762 -0.067 0.000 1.904 70 H HN 0.517 nan 8.280 nan 0.000 0.584 71 G N 0.747 109.525 108.800 -0.037 0.000 2.159 71 G HA2 -0.385 3.575 3.960 0.000 0.000 0.256 71 G HA3 -0.385 3.575 3.960 0.000 0.000 0.256 71 G C 1.506 176.398 174.900 -0.014 0.000 0.977 71 G CA 0.588 45.670 45.100 -0.029 0.000 0.652 71 G HN 0.574 nan 8.290 nan 0.000 0.531 72 A N 0.608 123.406 122.820 -0.038 0.000 1.873 72 A HA -0.093 4.227 4.320 0.000 0.000 0.218 72 A C 2.080 179.719 177.584 0.091 0.000 1.193 72 A CA 2.447 54.489 52.037 0.008 0.000 0.629 72 A CB -0.484 18.451 19.000 -0.107 0.000 0.826 72 A HN 0.457 nan 8.150 nan 0.000 0.447 73 D N -0.432 120.017 120.400 0.082 0.000 2.123 73 D HA -0.134 4.506 4.640 0.000 0.000 0.196 73 D C 1.905 178.256 176.300 0.084 0.000 0.992 73 D CA 1.709 55.777 54.000 0.113 0.000 0.833 73 D CB -0.403 40.448 40.800 0.086 0.000 0.954 73 D HN 0.557 nan 8.370 nan 0.000 0.455 74 E N 0.747 120.977 120.200 0.051 0.000 2.072 74 E HA -0.081 4.269 4.350 0.000 0.000 0.191 74 E C 2.170 178.801 176.600 0.052 0.000 0.985 74 E CA 0.158 56.583 56.400 0.042 0.000 0.801 74 E CB -0.365 29.347 29.700 0.020 0.000 0.750 74 E HN 0.238 nan 8.360 nan 0.000 0.452 75 L N 0.130 121.386 121.223 0.055 0.000 2.027 75 L HA -0.124 4.216 4.340 0.000 0.000 0.206 75 L C 2.010 178.934 176.870 0.090 0.000 1.074 75 L CA 1.092 55.967 54.840 0.058 0.000 0.745 75 L CB -0.101 41.991 42.059 0.055 0.000 0.898 75 L HN 0.160 nan 8.230 nan 0.000 0.433 76 L N -0.075 121.236 121.223 0.148 0.000 2.127 76 L HA -0.251 4.089 4.340 0.000 0.000 0.211 76 L C 2.618 179.633 176.870 0.243 0.000 1.089 76 L CA 1.156 56.149 54.840 0.255 0.000 0.757 76 L CB -0.523 41.696 42.059 0.267 0.000 0.899 76 L HN 0.250 nan 8.230 nan 0.000 0.434 77 K N 0.558 121.048 120.400 0.150 0.000 2.057 77 K HA -0.143 4.177 4.320 0.000 0.000 0.206 77 K C 2.150 178.804 176.600 0.089 0.000 1.050 77 K CA 1.374 57.733 56.287 0.121 0.000 0.935 77 K CB -0.084 32.463 32.500 0.079 0.000 0.715 77 K HN -0.002 nan 8.250 nan 0.000 0.439 78 R N -0.503 120.031 120.500 0.057 0.000 2.083 78 R HA -0.079 4.261 4.340 0.000 0.000 0.237 78 R C 2.156 178.453 176.300 -0.004 0.000 1.137 78 R CA 1.628 57.745 56.100 0.027 0.000 0.951 78 R CB -0.471 29.840 30.300 0.018 0.000 0.851 78 R HN 0.016 nan 8.270 nan 0.000 0.434 79 V N -0.727 119.149 119.914 -0.062 0.000 2.270 79 V HA -0.235 3.885 4.120 0.000 0.000 0.245 79 V C 1.622 177.537 176.094 -0.299 0.000 1.043 79 V CA 1.736 63.888 62.300 -0.247 0.000 1.014 79 V CB -0.501 31.033 31.823 -0.483 0.000 0.645 79 V HN 0.331 nan 8.190 nan 0.000 0.447 80 Y N 0.338 120.714 120.300 0.128 0.000 2.517 80 Y HA 0.383 4.933 4.550 0.000 0.000 0.281 80 Y C 1.989 178.016 175.900 0.212 0.000 1.125 80 Y CA 0.428 58.641 58.100 0.188 0.000 1.283 80 Y CB -0.470 38.078 38.460 0.148 0.000 1.042 80 Y HN 0.357 nan 8.280 nan 0.000 0.547 81 G N 1.126 110.053 108.800 0.212 0.000 2.685 81 G HA2 -0.479 3.481 3.960 0.000 0.000 0.329 81 G HA3 -0.479 3.481 3.960 0.000 0.000 0.329 81 G C 1.469 176.409 174.900 0.067 0.000 1.271 81 G CA 1.455 46.623 45.100 0.114 0.000 1.003 81 G HN 0.555 nan 8.290 nan 0.000 0.549 82 S N -0.514 115.152 115.700 -0.058 0.000 2.555 82 S HA 0.080 4.550 4.470 0.000 0.000 0.230 82 S C 1.825 176.297 174.600 -0.212 0.000 0.978 82 S CA 1.807 59.910 58.200 -0.162 0.000 0.934 82 S CB -0.273 62.777 63.200 -0.251 0.000 0.766 82 S HN 0.633 nan 8.310 nan 0.000 0.533 83 Y N 0.628 120.917 120.300 -0.017 0.000 2.475 83 Y HA 0.374 4.924 4.550 0.000 0.000 0.289 83 Y C 1.028 176.828 175.900 -0.166 0.000 1.121 83 Y CA -0.494 57.518 58.100 -0.146 0.000 1.257 83 Y CB -0.018 38.350 38.460 -0.153 0.000 1.026 83 Y HN 0.266 nan 8.280 nan 0.000 0.555 84 L N 1.621 122.897 121.223 0.088 0.000 2.361 84 L HA 0.339 4.679 4.340 0.000 0.000 0.278 84 L C -0.010 176.847 176.870 -0.021 0.000 1.113 84 L CA -0.420 54.431 54.840 0.018 0.000 0.849 84 L CB 0.155 42.272 42.059 0.096 0.000 1.155 84 L HN 0.014 nan 8.230 nan 0.000 0.452 85 V N 1.980 121.862 119.914 -0.052 0.000 3.139 85 V HA 0.643 4.763 4.120 0.000 0.000 0.310 85 V C -0.017 176.052 176.094 -0.041 0.000 1.260 85 V CA -1.321 60.952 62.300 -0.046 0.000 1.064 85 V CB 1.437 33.225 31.823 -0.058 0.000 1.160 85 V HN 0.726 nan 8.190 nan 0.000 0.470 86 N N 2.664 121.344 118.700 -0.032 0.000 2.411 86 N HA 0.286 5.026 4.740 0.000 0.000 0.261 86 N C -2.503 172.988 175.510 -0.032 0.000 1.248 86 N CA -0.425 52.610 53.050 -0.025 0.000 0.885 86 N CB 0.025 38.501 38.487 -0.017 0.000 1.062 86 N HN 0.700 nan 8.380 nan 0.000 0.471 87 P HA -0.038 nan 4.420 nan 0.000 0.267 87 P C -0.335 176.968 177.300 0.004 0.000 1.205 87 P CA 0.002 63.082 63.100 -0.034 0.000 0.765 87 P CB 0.544 32.209 31.700 -0.057 0.000 0.828 88 E N 2.687 122.902 120.200 0.027 0.000 2.413 88 E HA 0.031 4.382 4.350 0.000 0.000 0.263 88 E C -0.142 176.555 176.600 0.163 0.000 1.015 88 E CA -0.391 56.057 56.400 0.080 0.000 0.916 88 E CB 0.399 30.131 29.700 0.053 0.000 0.947 88 E HN 0.325 nan 8.360 nan 0.000 0.440 89 S N 2.851 118.621 115.700 0.117 0.000 2.546 89 S HA 0.243 4.713 4.470 0.000 0.000 0.290 89 S C 0.881 175.529 174.600 0.080 0.000 1.262 89 S CA 0.944 59.186 58.200 0.071 0.000 1.083 89 S CB -0.297 62.925 63.200 0.037 0.000 0.859 89 S HN 0.886 nan 8.310 nan 0.000 0.495 90 G N 3.577 112.330 108.800 -0.079 0.000 2.201 90 G HA2 -0.175 3.785 3.960 0.000 0.000 0.212 90 G HA3 -0.175 3.785 3.960 0.000 0.000 0.212 90 G C -0.313 174.120 174.900 -0.778 0.000 0.994 90 G CA 0.115 44.986 45.100 -0.380 0.000 0.644 90 G HN 0.699 nan 8.290 nan 0.000 0.508 91 Y N -0.709 119.523 120.300 -0.113 0.000 2.605 91 Y HA 0.599 5.149 4.550 0.000 0.000 0.343 91 Y C 0.971 176.743 175.900 -0.214 0.000 1.036 91 Y CA -0.736 57.267 58.100 -0.162 0.000 1.065 91 Y CB 1.162 39.542 38.460 -0.133 0.000 1.288 91 Y HN -0.023 nan 8.280 nan 0.000 0.481 92 N N -0.661 117.924 118.700 -0.190 0.000 2.415 92 N HA 0.203 4.944 4.740 0.000 0.000 0.174 92 N C -1.086 174.127 175.510 -0.495 0.000 1.048 92 N CA 0.430 53.197 53.050 -0.470 0.000 0.895 92 N CB 0.910 38.821 38.487 -0.960 0.000 1.036 92 N HN 0.197 nan 8.380 nan 0.000 0.449 93 V N -0.017 119.699 119.914 -0.330 0.000 2.760 93 V HA 0.539 4.659 4.120 0.000 0.000 0.309 93 V C -0.905 175.094 176.094 -0.158 0.000 1.077 93 V CA -0.828 61.324 62.300 -0.246 0.000 0.910 93 V CB 2.081 33.754 31.823 -0.251 0.000 1.008 93 V HN -0.101 nan 8.190 nan 0.000 0.424 94 S N 4.299 119.913 115.700 -0.145 0.000 2.538 94 S HA 0.793 5.263 4.470 0.000 0.000 0.288 94 S C -0.922 173.575 174.600 -0.171 0.000 1.108 94 S CA -0.575 57.539 58.200 -0.144 0.000 0.971 94 S CB 1.610 64.744 63.200 -0.110 0.000 1.041 94 S HN 0.541 nan 8.310 nan 0.000 0.483 95 L N 2.863 123.970 121.223 -0.192 0.000 2.346 95 L HA 0.676 5.016 4.340 0.000 0.000 0.276 95 L C -1.138 175.558 176.870 -0.289 0.000 1.006 95 L CA -0.913 53.762 54.840 -0.276 0.000 0.817 95 L CB 1.508 43.395 42.059 -0.285 0.000 1.272 95 L HN 0.411 nan 8.230 nan 0.000 0.421 96 L N 3.076 124.069 121.223 -0.384 0.000 2.362 96 L HA 0.538 4.878 4.340 0.000 0.000 0.275 96 L C -1.495 175.150 176.870 -0.375 0.000 0.998 96 L CA -0.077 54.607 54.840 -0.259 0.000 0.820 96 L CB 1.421 43.409 42.059 -0.119 0.000 1.270 96 L HN 0.273 nan 8.230 nan 0.000 0.415 97 Y N 2.804 123.210 120.300 0.176 0.000 2.350 97 Y HA 0.381 4.931 4.550 0.000 0.000 0.338 97 Y C -0.301 175.696 175.900 0.162 0.000 0.961 97 Y CA -0.812 57.436 58.100 0.248 0.000 1.100 97 Y CB 1.603 40.270 38.460 0.344 0.000 1.179 97 Y HN 0.499 nan 8.280 nan 0.000 0.454 98 D N 4.185 124.720 120.400 0.225 0.000 2.411 98 D HA 0.147 4.787 4.640 0.000 0.000 0.225 98 D C 0.708 177.069 176.300 0.102 0.000 1.156 98 D CA 0.078 54.150 54.000 0.120 0.000 0.874 98 D CB 0.952 41.784 40.800 0.054 0.000 1.034 98 D HN 0.701 nan 8.370 nan 0.000 0.502 99 L N 2.716 124.008 121.223 0.115 0.000 2.447 99 L HA -0.104 4.236 4.340 0.000 0.000 0.225 99 L C 1.573 178.461 176.870 0.029 0.000 1.148 99 L CA 0.897 55.788 54.840 0.084 0.000 0.808 99 L CB -0.104 42.025 42.059 0.116 0.000 0.928 99 L HN 0.421 nan 8.230 nan 0.000 0.448 100 E N -0.587 119.628 120.200 0.025 0.000 2.474 100 E HA -0.002 4.348 4.350 0.000 0.000 0.195 100 E C 0.171 176.768 176.600 -0.004 0.000 1.039 100 E CA -0.050 56.355 56.400 0.009 0.000 0.881 100 E CB 0.294 30.001 29.700 0.011 0.000 0.970 100 E HN 0.224 nan 8.360 nan 0.000 0.486 101 N N 0.854 119.550 118.700 -0.006 0.000 2.711 101 N HA 0.170 4.910 4.740 0.000 0.000 0.263 101 N C -1.492 174.009 175.510 -0.015 0.000 1.667 101 N CA -0.057 52.985 53.050 -0.013 0.000 0.785 101 N CB 0.312 38.791 38.487 -0.014 0.000 1.231 101 N HN -0.096 nan 8.380 nan 0.000 0.503 102 L N 1.230 122.417 121.223 -0.059 0.000 2.360 102 L HA 0.681 5.021 4.340 0.000 0.000 0.271 102 L C -1.312 175.525 176.870 -0.055 0.000 1.057 102 L CA -1.629 53.142 54.840 -0.114 0.000 0.803 102 L CB 0.783 42.653 42.059 -0.314 0.000 1.207 102 L HN 0.297 nan 8.230 nan 0.000 0.445 103 P HA 0.125 nan 4.420 nan 0.000 0.275 103 P C 0.088 177.380 177.300 -0.013 0.000 1.266 103 P CA -0.431 62.683 63.100 0.024 0.000 0.793 103 P CB 0.884 32.643 31.700 0.099 0.000 1.074 104 A N 0.381 123.204 122.820 0.005 0.000 1.898 104 A HA -0.060 4.261 4.320 0.000 0.000 0.216 104 A C 1.665 179.250 177.584 0.001 0.000 1.181 104 A CA 1.453 53.490 52.037 -0.000 0.000 0.620 104 A CB -0.916 18.088 19.000 0.007 0.000 0.819 104 A HN 0.532 nan 8.150 nan 0.000 0.442 105 S N -0.582 115.125 115.700 0.012 0.000 2.567 105 S HA 0.369 4.839 4.470 0.000 0.000 0.262 105 S C 0.772 175.385 174.600 0.023 0.000 1.237 105 S CA -0.547 57.663 58.200 0.018 0.000 1.093 105 S CB 0.116 63.329 63.200 0.022 0.000 1.095 105 S HN 0.431 nan 8.310 nan 0.000 0.489 106 K N 2.124 122.532 120.400 0.014 0.000 2.026 106 K HA -0.119 4.201 4.320 0.000 0.000 0.208 106 K C 1.823 178.497 176.600 0.124 0.000 1.048 106 K CA 1.571 57.878 56.287 0.033 0.000 0.929 106 K CB -0.124 32.406 32.500 0.049 0.000 0.713 106 K HN 0.626 nan 8.250 nan 0.000 0.439 107 D N 0.421 120.878 120.400 0.095 0.000 2.203 107 D HA -0.188 4.452 4.640 0.000 0.000 0.199 107 D C 1.459 177.806 176.300 0.077 0.000 0.997 107 D CA 1.316 55.362 54.000 0.077 0.000 0.863 107 D CB 0.184 41.009 40.800 0.041 0.000 0.928 107 D HN 0.064 nan 8.370 nan 0.000 0.458 108 S N 0.182 115.921 115.700 0.064 0.000 2.355 108 S HA -0.124 4.346 4.470 0.000 0.000 0.222 108 S C 2.177 176.837 174.600 0.100 0.000 1.031 108 S CA 1.173 59.414 58.200 0.069 0.000 0.993 108 S CB -0.279 62.950 63.200 0.048 0.000 0.859 108 S HN 0.541 nan 8.310 nan 0.000 0.453 109 I N -0.672 119.944 120.570 0.078 0.000 2.676 109 I HA 0.026 4.196 4.170 0.000 0.000 0.259 109 I C 1.877 178.017 176.117 0.040 0.000 1.194 109 I CA 0.594 61.922 61.300 0.046 0.000 1.473 109 I CB -0.498 37.468 38.000 -0.056 0.000 1.096 109 I HN 0.008 nan 8.210 nan 0.000 0.443 110 V N 1.763 121.714 119.914 0.061 0.000 2.295 110 V HA -0.316 3.804 4.120 0.000 0.000 0.246 110 V C 2.729 178.823 176.094 -0.000 0.000 1.049 110 V CA 2.583 64.859 62.300 -0.040 0.000 1.024 110 V CB -1.067 30.734 31.823 -0.037 0.000 0.648 110 V HN 0.599 nan 8.190 nan 0.000 0.447 111 H N -0.183 118.879 119.070 -0.013 0.000 2.353 111 H HA -0.155 4.401 4.556 0.000 0.000 0.300 111 H C 2.365 177.716 175.328 0.040 0.000 1.090 111 H CA 1.884 57.935 56.048 0.005 0.000 1.327 111 H CB 0.086 29.855 29.762 0.011 0.000 1.383 111 H HN 0.311 nan 8.280 nan 0.000 0.508 112 Q N -0.188 119.666 119.800 0.090 0.000 2.167 112 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 112 Q C 2.529 178.668 176.000 0.232 0.000 0.970 112 Q CA 1.030 56.891 55.803 0.098 0.000 0.855 112 Q CB -0.333 28.458 28.738 0.089 0.000 0.911 112 Q HN 0.628 nan 8.270 nan 0.000 0.438 113 A N 0.830 123.761 122.820 0.185 0.000 1.902 113 A HA -0.071 4.249 4.320 0.000 0.000 0.217 113 A C 2.355 179.961 177.584 0.037 0.000 1.181 113 A CA 1.663 53.786 52.037 0.143 0.000 0.623 113 A CB -1.110 17.879 19.000 -0.019 0.000 0.818 113 A HN 0.441 nan 8.150 nan 0.000 0.443 114 G N -0.818 107.950 108.800 -0.053 0.000 2.485 114 G HA2 -0.202 3.758 3.960 0.000 0.000 0.221 114 G HA3 -0.202 3.758 3.960 0.000 0.000 0.221 114 G C 1.299 176.173 174.900 -0.042 0.000 1.115 114 G CA 1.132 46.174 45.100 -0.096 0.000 0.751 114 G HN 0.498 nan 8.290 nan 0.000 0.567 115 M N 0.443 120.034 119.600 -0.015 0.000 2.549 115 M HA 0.367 4.847 4.480 0.000 0.000 0.273 115 M C 1.750 178.160 176.300 0.182 0.000 1.213 115 M CA -0.282 55.050 55.300 0.054 0.000 0.976 115 M CB 0.343 32.932 32.600 -0.019 0.000 1.457 115 M HN 0.132 nan 8.290 nan 0.000 0.485 116 L N 0.981 122.336 121.223 0.219 0.000 1.997 116 L HA -0.312 4.028 4.340 0.000 0.000 0.216 116 L C 2.512 179.544 176.870 0.271 0.000 1.074 116 L CA 1.920 56.911 54.840 0.253 0.000 0.763 116 L CB -0.288 41.876 42.059 0.175 0.000 0.890 116 L HN 0.406 nan 8.230 nan 0.000 0.434 117 K N -0.469 120.121 120.400 0.316 0.000 2.026 117 K HA -0.257 4.063 4.320 0.000 0.000 0.208 117 K C 2.382 179.214 176.600 0.386 0.000 1.048 117 K CA 1.249 57.751 56.287 0.359 0.000 0.929 117 K CB -0.220 32.521 32.500 0.402 0.000 0.713 117 K HN 0.157 nan 8.250 nan 0.000 0.439 118 R N 1.211 121.853 120.500 0.236 0.000 2.081 118 R HA -0.121 4.219 4.340 0.000 0.000 0.235 118 R C 1.444 177.801 176.300 0.094 0.000 1.131 118 R CA 1.662 57.747 56.100 -0.025 0.000 0.960 118 R CB -0.687 29.570 30.300 -0.071 0.000 0.856 118 R HN 0.324 nan 8.270 nan 0.000 0.436 119 N N 0.259 119.064 118.700 0.175 0.000 2.309 119 N HA -0.106 4.634 4.740 0.000 0.000 0.182 119 N C 1.807 177.451 175.510 0.223 0.000 1.018 119 N CA 1.169 54.335 53.050 0.192 0.000 0.876 119 N CB -0.528 38.109 38.487 0.251 0.000 0.972 119 N HN 0.249 nan 8.380 nan 0.000 0.434 120 C N -0.320 119.136 119.300 0.259 0.000 2.446 120 C HA 0.055 4.515 4.460 0.000 0.000 0.279 120 C C 2.363 177.442 174.990 0.147 0.000 1.366 120 C CA 0.043 59.194 59.018 0.221 0.000 1.763 120 C CB -1.388 26.475 27.740 0.204 0.000 1.929 120 C HN 0.296 nan 8.230 nan 0.000 0.509 121 F N 1.172 121.205 119.950 0.138 0.000 2.335 121 F HA 0.098 4.625 4.527 0.000 0.000 0.296 121 F C 2.468 178.333 175.800 0.109 0.000 1.091 121 F CA 0.957 59.038 58.000 0.134 0.000 1.399 121 F CB -0.608 38.497 39.000 0.174 0.000 1.067 121 F HN 0.112 nan 8.300 nan 0.000 0.520 122 A N 0.321 123.313 122.820 0.285 0.000 1.884 122 A HA -0.338 3.982 4.320 0.000 0.000 0.219 122 A C 2.406 180.056 177.584 0.110 0.000 1.197 122 A CA 2.703 54.868 52.037 0.213 0.000 0.637 122 A CB -1.473 17.599 19.000 0.120 0.000 0.827 122 A HN 0.432 nan 8.150 nan 0.000 0.450 123 S N -0.631 115.097 115.700 0.048 0.000 2.387 123 S HA -0.178 4.292 4.470 0.000 0.000 0.230 123 S C 1.856 176.400 174.600 -0.094 0.000 1.035 123 S CA 1.685 59.873 58.200 -0.019 0.000 1.014 123 S CB -1.146 62.051 63.200 -0.005 0.000 0.836 123 S HN 0.785 nan 8.310 nan 0.000 0.466 124 V N 0.435 120.252 119.914 -0.162 0.000 2.407 124 V HA -0.062 4.058 4.120 0.000 0.000 0.248 124 V C 1.988 177.844 176.094 -0.396 0.000 1.055 124 V CA 1.957 64.077 62.300 -0.300 0.000 1.049 124 V CB -0.770 30.749 31.823 -0.507 0.000 0.662 124 V HN 0.612 nan 8.190 nan 0.000 0.455 125 F N 0.535 120.320 119.950 -0.275 0.000 2.128 125 F HA -0.051 4.476 4.527 0.000 0.000 0.295 125 F C 2.502 177.720 175.800 -0.969 0.000 1.100 125 F CA 1.781 59.369 58.000 -0.686 0.000 1.260 125 F CB -0.397 38.181 39.000 -0.705 0.000 1.009 125 F HN 0.167 nan 8.300 nan 0.000 0.476 126 E N 0.578 120.555 120.200 -0.372 0.000 2.118 126 E HA -0.277 4.073 4.350 0.000 0.000 0.195 126 E C 2.042 178.519 176.600 -0.205 0.000 0.992 126 E CA 1.294 57.558 56.400 -0.226 0.000 0.804 126 E CB -0.286 29.369 29.700 -0.075 0.000 0.741 126 E HN 0.375 nan 8.360 nan 0.000 0.458 127 K N 0.591 120.827 120.400 -0.275 0.000 2.009 127 K HA -0.209 4.111 4.320 0.000 0.000 0.210 127 K C 1.877 177.983 176.600 -0.823 0.000 1.049 127 K CA 1.616 57.595 56.287 -0.513 0.000 0.929 127 K CB -0.185 32.008 32.500 -0.510 0.000 0.714 127 K HN 0.102 nan 8.250 nan 0.000 0.440 128 Y N -0.544 119.483 120.300 -0.455 0.000 2.457 128 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 128 Y C 1.954 177.974 175.900 0.200 0.000 1.125 128 Y CA 0.516 58.501 58.100 -0.192 0.000 1.254 128 Y CB -0.039 38.407 38.460 -0.024 0.000 1.012 128 Y HN 0.057 nan 8.280 nan 0.000 0.555 129 F N 0.006 120.011 119.950 0.092 0.000 2.146 129 F HA -0.188 4.339 4.527 0.000 0.000 0.298 129 F C 2.485 178.330 175.800 0.075 0.000 1.096 129 F CA 1.137 59.202 58.000 0.107 0.000 1.275 129 F CB -1.193 37.872 39.000 0.107 0.000 1.008 129 F HN 0.106 nan 8.300 nan 0.000 0.480 130 Q N 0.155 120.073 119.800 0.198 0.000 2.119 130 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 130 Q C 2.273 178.406 176.000 0.221 0.000 0.972 130 Q CA 1.519 57.403 55.803 0.136 0.000 0.847 130 Q CB -0.795 27.963 28.738 0.034 0.000 0.903 130 Q HN 0.433 nan 8.270 nan 0.000 0.433 131 F N 0.078 120.050 119.950 0.037 0.000 2.043 131 F HA -0.315 4.212 4.527 0.000 0.000 0.297 131 F C 2.551 178.383 175.800 0.052 0.000 1.121 131 F CA 1.150 59.154 58.000 0.008 0.000 1.199 131 F CB -0.287 38.690 39.000 -0.038 0.000 0.968 131 F HN 0.267 nan 8.300 nan 0.000 0.478 132 Q N 1.213 121.205 119.800 0.320 0.000 2.112 132 Q HA -0.283 4.057 4.340 0.000 0.000 0.206 132 Q C 1.895 177.978 176.000 0.138 0.000 0.987 132 Q CA 1.971 57.891 55.803 0.196 0.000 0.858 132 Q CB -0.519 28.326 28.738 0.178 0.000 0.905 132 Q HN 0.556 nan 8.270 nan 0.000 0.420 133 E N -0.036 120.251 120.200 0.145 0.000 2.204 133 E HA -0.151 4.199 4.350 0.000 0.000 0.194 133 E C 0.429 177.084 176.600 0.091 0.000 0.989 133 E CA 0.796 57.258 56.400 0.104 0.000 0.824 133 E CB 0.149 29.912 29.700 0.106 0.000 0.756 133 E HN 0.420 nan 8.360 nan 0.000 0.477 134 E N -0.853 119.413 120.200 0.109 0.000 2.437 134 E HA 0.146 4.496 4.350 0.000 0.000 0.195 134 E C 0.692 177.326 176.600 0.056 0.000 1.029 134 E CA 0.228 56.677 56.400 0.081 0.000 0.948 134 E CB 0.666 30.425 29.700 0.097 0.000 1.082 134 E HN 0.419 nan 8.360 nan 0.000 0.456 135 G N 2.443 111.278 108.800 0.058 0.000 2.219 135 G HA2 -0.379 3.581 3.960 0.000 0.000 0.271 135 G HA3 -0.379 3.581 3.960 0.000 0.000 0.271 135 G C 0.157 175.057 174.900 0.000 0.000 0.991 135 G CA 0.480 45.600 45.100 0.033 0.000 0.685 135 G HN 0.229 nan 8.290 nan 0.000 0.531 136 K N 1.266 121.654 120.400 -0.019 0.000 2.336 136 K HA 0.278 4.598 4.320 0.000 0.000 0.290 136 K C 0.517 177.013 176.600 -0.173 0.000 1.067 136 K CA 0.276 56.486 56.287 -0.129 0.000 0.962 136 K CB 0.597 32.961 32.500 -0.226 0.000 1.008 136 K HN 0.598 nan 8.250 nan 0.000 0.467 137 E N -0.121 120.007 120.200 -0.121 0.000 2.284 137 E HA 0.368 4.719 4.350 0.000 0.000 0.255 137 E C 0.893 177.427 176.600 -0.110 0.000 1.052 137 E CA -0.548 55.802 56.400 -0.084 0.000 0.904 137 E CB 1.065 30.747 29.700 -0.029 0.000 1.217 137 E HN 0.606 nan 8.360 nan 0.000 0.438 138 G N 0.199 108.967 108.800 -0.054 0.000 2.245 138 G HA2 -0.269 3.692 3.960 0.000 0.000 0.264 138 G HA3 -0.269 3.692 3.960 0.000 0.000 0.264 138 G C 0.084 174.956 174.900 -0.047 0.000 0.985 138 G CA 0.328 45.403 45.100 -0.042 0.000 0.625 138 G HN 0.416 nan 8.290 nan 0.000 0.536 139 E N 1.341 121.467 120.200 -0.125 0.000 2.442 139 E HA 0.063 4.413 4.350 0.000 0.000 0.262 139 E C 0.775 177.446 176.600 0.118 0.000 1.004 139 E CA 0.022 56.353 56.400 -0.115 0.000 0.928 139 E CB 0.143 29.543 29.700 -0.500 0.000 0.937 139 E HN 0.676 nan 8.360 nan 0.000 0.446 140 N N 1.945 120.746 118.700 0.167 0.000 2.492 140 N HA 0.004 4.744 4.740 0.000 0.000 0.260 140 N C 0.424 176.139 175.510 0.342 0.000 1.215 140 N CA -0.199 52.978 53.050 0.211 0.000 0.923 140 N CB 0.748 39.340 38.487 0.175 0.000 1.092 140 N HN 0.307 nan 8.380 nan 0.000 0.448 141 R N 0.800 121.429 120.500 0.214 0.000 2.594 141 R HA 0.435 4.775 4.340 0.000 0.000 0.272 141 R C -0.658 175.668 176.300 0.043 0.000 1.074 141 R CA -0.634 55.526 56.100 0.099 0.000 1.105 141 R CB 0.510 30.839 30.300 0.048 0.000 1.008 141 R HN 0.394 nan 8.270 nan 0.000 0.472 142 A N 2.585 125.234 122.820 -0.286 0.000 2.304 142 A HA 0.501 4.821 4.320 0.000 0.000 0.301 142 A C -0.545 176.884 177.584 -0.258 0.000 1.132 142 A CA -0.813 51.014 52.037 -0.350 0.000 0.819 142 A CB 1.316 19.713 19.000 -1.006 0.000 1.094 142 A HN 0.521 nan 8.150 nan 0.000 0.492 143 V N 3.877 123.704 119.914 -0.145 0.000 2.443 143 V HA 0.348 4.468 4.120 0.000 0.000 0.293 143 V C -0.903 175.024 176.094 -0.278 0.000 1.021 143 V CA -0.384 61.739 62.300 -0.294 0.000 0.848 143 V CB 1.242 32.965 31.823 -0.167 0.000 0.998 143 V HN 0.675 nan 8.190 nan 0.000 0.424 144 I N 4.048 124.370 120.570 -0.412 0.000 2.382 144 I HA 0.377 4.547 4.170 0.000 0.000 0.285 144 I C -0.281 175.612 176.117 -0.372 0.000 1.007 144 I CA -0.667 60.480 61.300 -0.254 0.000 1.142 144 I CB 1.252 39.149 38.000 -0.171 0.000 1.289 144 I HN 0.652 nan 8.210 nan 0.000 0.453 145 H N 6.189 125.125 119.070 -0.223 0.000 2.982 145 H HA 0.128 4.684 4.556 0.000 0.000 0.261 145 H C 0.831 175.848 175.328 -0.518 0.000 1.603 145 H CA -0.289 55.577 56.048 -0.304 0.000 1.398 145 H CB -0.245 29.422 29.762 -0.157 0.000 1.693 145 H HN 0.512 nan 8.280 nan 0.000 0.535 146 Y N -0.001 119.949 120.300 -0.583 0.000 2.574 146 Y HA 0.117 4.667 4.550 0.000 0.000 0.294 146 Y C 0.357 176.061 175.900 -0.326 0.000 1.142 146 Y CA -0.100 57.398 58.100 -1.004 0.000 1.314 146 Y CB 0.146 38.359 38.460 -0.412 0.000 0.991 146 Y HN 0.136 nan 8.280 nan 0.000 0.555 147 R N 0.054 120.253 120.500 -0.501 0.000 2.836 147 R HA 0.155 4.495 4.340 0.000 0.000 0.269 147 R C -0.025 176.183 176.300 -0.153 0.000 1.010 147 R CA -0.606 55.368 56.100 -0.210 0.000 0.930 147 R CB 1.176 31.321 30.300 -0.259 0.000 1.218 147 R HN -0.059 nan 8.270 nan 0.000 0.473 148 D N 1.032 121.397 120.400 -0.057 0.000 2.190 148 D HA -0.169 4.471 4.640 0.000 0.000 0.200 148 D C 0.566 176.832 176.300 -0.056 0.000 0.992 148 D CA 1.750 55.727 54.000 -0.038 0.000 0.854 148 D CB 0.078 40.865 40.800 -0.022 0.000 0.936 148 D HN 0.541 nan 8.370 nan 0.000 0.462 149 D N -1.003 119.341 120.400 -0.093 0.000 2.599 149 D HA 0.148 4.788 4.640 0.000 0.000 0.249 149 D C -0.119 176.102 176.300 -0.132 0.000 1.313 149 D CA -0.273 53.682 54.000 -0.075 0.000 0.815 149 D CB -0.160 40.610 40.800 -0.049 0.000 1.077 149 D HN 0.035 nan 8.370 nan 0.000 0.492 150 E N -0.475 119.560 120.200 -0.275 0.000 2.317 150 E HA 0.647 4.997 4.350 0.000 0.000 0.270 150 E C -1.027 175.217 176.600 -0.593 0.000 0.885 150 E CA -0.809 55.343 56.400 -0.413 0.000 0.760 150 E CB 2.229 31.597 29.700 -0.553 0.000 1.227 150 E HN -0.062 nan 8.360 nan 0.000 0.434 151 T N 1.684 116.043 114.554 -0.326 0.000 2.916 151 T HA 0.448 4.798 4.350 0.000 0.000 0.305 151 T C -0.986 173.686 174.700 -0.046 0.000 1.119 151 T CA -0.696 61.189 62.100 -0.358 0.000 1.008 151 T CB 1.382 69.946 68.868 -0.507 0.000 1.129 151 T HN 0.399 nan 8.240 nan 0.000 0.480 152 M N 2.894 122.365 119.600 -0.215 0.000 2.321 152 M HA 0.607 5.088 4.480 0.000 0.000 0.315 152 M C -2.034 173.939 176.300 -0.546 0.000 1.052 152 M CA -0.706 54.459 55.300 -0.225 0.000 0.936 152 M CB 1.180 33.722 32.600 -0.096 0.000 1.639 152 M HN 0.683 nan 8.290 nan 0.000 0.433 153 Y N 3.703 123.871 120.300 -0.219 0.000 2.341 153 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 153 Y C -0.602 175.133 175.900 -0.274 0.000 0.965 153 Y CA -0.903 57.066 58.100 -0.219 0.000 1.108 153 Y CB 1.721 40.105 38.460 -0.127 0.000 1.180 153 Y HN 0.349 nan 8.280 nan 0.000 0.458 154 V N 3.333 123.082 119.914 -0.276 0.000 2.448 154 V HA 0.473 4.593 4.120 0.000 0.000 0.295 154 V C -0.531 175.261 176.094 -0.504 0.000 1.025 154 V CA -0.895 61.162 62.300 -0.404 0.000 0.859 154 V CB 1.642 33.063 31.823 -0.671 0.000 0.988 154 V HN 0.797 nan 8.190 nan 0.000 0.431 155 E N 2.350 122.431 120.200 -0.200 0.000 2.275 155 E HA 0.520 4.870 4.350 0.000 0.000 0.270 155 E C -1.215 175.490 176.600 0.175 0.000 0.882 155 E CA -0.332 56.060 56.400 -0.013 0.000 0.758 155 E CB 2.169 31.882 29.700 0.022 0.000 1.195 155 E HN 0.629 nan 8.360 nan 0.000 0.419 156 S N 3.260 119.195 115.700 0.393 0.000 2.508 156 S HA 0.507 4.977 4.470 0.000 0.000 0.284 156 S C -0.792 173.930 174.600 0.203 0.000 1.192 156 S CA -0.432 57.983 58.200 0.358 0.000 1.070 156 S CB 0.587 64.113 63.200 0.544 0.000 1.004 156 S HN 0.439 nan 8.310 nan 0.000 0.493 157 K N 1.681 122.159 120.400 0.131 0.000 2.433 157 K HA 0.334 4.654 4.320 0.000 0.000 0.252 157 K C 0.425 177.062 176.600 0.061 0.000 1.015 157 K CA -1.015 55.316 56.287 0.074 0.000 0.860 157 K CB 1.076 33.600 32.500 0.040 0.000 1.359 157 K HN 0.443 nan 8.250 nan 0.000 0.452 158 K N 1.123 121.549 120.400 0.044 0.000 2.044 158 K HA -0.236 4.084 4.320 0.000 0.000 0.224 158 K C 0.320 176.949 176.600 0.049 0.000 1.056 158 K CA 2.290 58.602 56.287 0.042 0.000 0.962 158 K CB -0.177 32.343 32.500 0.034 0.000 0.730 158 K HN 0.608 nan 8.250 nan 0.000 0.453 159 D N -0.174 120.253 120.400 0.045 0.000 2.501 159 D HA 0.098 4.738 4.640 0.000 0.000 0.224 159 D C -0.248 176.061 176.300 0.014 0.000 1.202 159 D CA -0.043 53.992 54.000 0.058 0.000 0.829 159 D CB 0.461 41.318 40.800 0.096 0.000 1.023 159 D HN 0.402 nan 8.370 nan 0.000 0.499 160 R N -1.334 119.140 120.500 -0.043 0.000 2.690 160 R HA 0.528 4.868 4.340 0.000 0.000 0.269 160 R C -1.966 174.292 176.300 -0.069 0.000 1.037 160 R CA -0.717 55.277 56.100 -0.177 0.000 0.877 160 R CB 0.970 31.033 30.300 -0.395 0.000 1.255 160 R HN -0.239 nan 8.270 nan 0.000 0.467 161 V N 1.254 121.124 119.914 -0.072 0.000 2.495 161 V HA 0.520 4.641 4.120 0.000 0.000 0.298 161 V C -0.081 176.032 176.094 0.032 0.000 1.031 161 V CA -0.580 61.762 62.300 0.069 0.000 0.871 161 V CB 1.866 33.815 31.823 0.210 0.000 0.988 161 V HN 0.937 nan 8.190 nan 0.000 0.432 162 T N 1.459 116.042 114.554 0.050 0.000 2.797 162 T HA 0.759 5.109 4.350 0.000 0.000 0.279 162 T C -0.748 173.981 174.700 0.048 0.000 0.991 162 T CA -0.702 61.419 62.100 0.035 0.000 0.979 162 T CB 1.592 70.464 68.868 0.007 0.000 0.943 162 T HN 0.308 nan 8.240 nan 0.000 0.444 163 V N 3.854 123.809 119.914 0.068 0.000 2.378 163 V HA 0.472 4.592 4.120 0.000 0.000 0.288 163 V C -0.277 175.781 176.094 -0.060 0.000 1.016 163 V CA -0.777 61.510 62.300 -0.021 0.000 0.840 163 V CB 1.477 33.300 31.823 0.001 0.000 0.994 163 V HN 0.897 nan 8.190 nan 0.000 0.431 164 V N 5.820 125.689 119.914 -0.075 0.000 2.417 164 V HA 0.531 4.651 4.120 0.000 0.000 0.291 164 V C -0.536 175.583 176.094 0.042 0.000 1.024 164 V CA -0.462 61.883 62.300 0.074 0.000 0.861 164 V CB 1.564 33.485 31.823 0.163 0.000 0.985 164 V HN 0.657 nan 8.190 nan 0.000 0.436 165 F N 2.411 122.588 119.950 0.378 0.000 2.443 165 F HA 0.508 5.036 4.527 0.000 0.000 0.335 165 F C 0.671 176.670 175.800 0.332 0.000 1.104 165 F CA -0.250 57.977 58.000 0.377 0.000 1.013 165 F CB 2.042 41.277 39.000 0.392 0.000 1.136 165 F HN 0.411 nan 8.300 nan 0.000 0.470 166 S N 2.746 118.705 115.700 0.433 0.000 2.516 166 S HA 0.312 4.782 4.470 0.000 0.000 0.268 166 S C -0.413 174.210 174.600 0.038 0.000 1.251 166 S CA -0.375 57.848 58.200 0.038 0.000 1.153 166 S CB 0.348 63.611 63.200 0.105 0.000 1.009 166 S HN 0.711 nan 8.310 nan 0.000 0.479 167 T N 3.311 117.885 114.554 0.033 0.000 2.944 167 T HA 0.716 5.066 4.350 0.000 0.000 0.284 167 T C -0.725 173.888 174.700 -0.146 0.000 1.010 167 T CA -0.430 61.660 62.100 -0.016 0.000 1.025 167 T CB 1.050 69.928 68.868 0.017 0.000 1.079 167 T HN 0.378 nan 8.240 nan 0.000 0.516 168 V N 3.461 123.255 119.914 -0.200 0.000 2.628 168 V HA 0.548 4.668 4.120 0.000 0.000 0.306 168 V C -1.016 174.934 176.094 -0.240 0.000 1.045 168 V CA -0.791 61.425 62.300 -0.140 0.000 0.905 168 V CB 1.517 33.302 31.823 -0.063 0.000 0.997 168 V HN 0.843 nan 8.190 nan 0.000 0.436 169 F N 3.986 124.034 119.950 0.164 0.000 2.307 169 F HA 0.467 4.994 4.527 0.000 0.000 0.369 169 F C 1.407 177.271 175.800 0.108 0.000 1.076 169 F CA -0.761 57.342 58.000 0.173 0.000 1.149 169 F CB 1.141 40.228 39.000 0.146 0.000 1.410 169 F HN 0.373 nan 8.300 nan 0.000 0.481 170 K N 0.539 121.043 120.400 0.174 0.000 2.020 170 K HA -0.195 4.125 4.320 0.000 0.000 0.212 170 K C 0.192 176.875 176.600 0.138 0.000 1.050 170 K CA 1.195 57.554 56.287 0.119 0.000 0.929 170 K CB -0.270 32.266 32.500 0.060 0.000 0.714 170 K HN 0.504 nan 8.250 nan 0.000 0.443 171 D N 1.036 121.526 120.400 0.151 0.000 2.401 171 D HA -0.012 4.628 4.640 0.000 0.000 0.254 171 D C 0.337 176.718 176.300 0.134 0.000 1.192 171 D CA 0.126 54.200 54.000 0.124 0.000 0.885 171 D CB 0.744 41.612 40.800 0.113 0.000 1.147 171 D HN -0.012 nan 8.370 nan 0.000 0.478 172 D N 2.071 122.531 120.400 0.100 0.000 2.104 172 D HA -0.158 4.482 4.640 0.000 0.000 0.194 172 D C 1.001 177.331 176.300 0.050 0.000 0.994 172 D CA 1.086 55.137 54.000 0.085 0.000 0.830 172 D CB 0.128 40.969 40.800 0.068 0.000 0.959 172 D HN 0.485 nan 8.370 nan 0.000 0.452 173 D N 0.026 120.451 120.400 0.042 0.000 2.264 173 D HA -0.090 4.550 4.640 0.000 0.000 0.208 173 D C 1.207 177.506 176.300 -0.002 0.000 0.966 173 D CA 0.625 54.635 54.000 0.016 0.000 0.864 173 D CB -0.249 40.564 40.800 0.023 0.000 0.933 173 D HN 0.178 nan 8.370 nan 0.000 0.499 174 D N -0.429 119.992 120.400 0.035 0.000 2.264 174 D HA -0.079 4.561 4.640 0.000 0.000 0.208 174 D C 2.060 178.273 176.300 -0.144 0.000 0.966 174 D CA 0.195 54.222 54.000 0.045 0.000 0.864 174 D CB 0.173 41.089 40.800 0.193 0.000 0.933 174 D HN 0.042 nan 8.370 nan 0.000 0.499 175 V N -0.073 119.704 119.914 -0.228 0.000 2.358 175 V HA -0.201 3.919 4.120 0.000 0.000 0.246 175 V C 2.469 178.301 176.094 -0.437 0.000 1.047 175 V CA 0.995 62.945 62.300 -0.584 0.000 1.035 175 V CB -0.360 31.302 31.823 -0.268 0.000 0.658 175 V HN 0.091 nan 8.190 nan 0.000 0.452 176 V N 0.197 119.980 119.914 -0.217 0.000 2.255 176 V HA -0.285 3.835 4.120 0.000 0.000 0.247 176 V C 2.214 178.240 176.094 -0.114 0.000 1.051 176 V CA 2.377 64.590 62.300 -0.145 0.000 1.018 176 V CB -0.626 31.153 31.823 -0.074 0.000 0.641 176 V HN 0.434 nan 8.190 nan 0.000 0.445 177 I N 0.961 121.491 120.570 -0.068 0.000 2.208 177 I HA -0.199 3.971 4.170 0.000 0.000 0.245 177 I C 2.625 178.800 176.117 0.098 0.000 1.097 177 I CA 1.753 63.073 61.300 0.033 0.000 1.363 177 I CB -1.053 36.994 38.000 0.077 0.000 1.051 177 I HN 0.430 nan 8.210 nan 0.000 0.413 178 G N 0.998 109.740 108.800 -0.097 0.000 2.446 178 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 178 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 178 G C 1.718 176.547 174.900 -0.119 0.000 1.168 178 G CA 0.628 45.646 45.100 -0.137 0.000 0.771 178 G HN 0.319 nan 8.290 nan 0.000 0.551 179 K N -0.089 120.193 120.400 -0.197 0.000 2.074 179 K HA -0.092 4.228 4.320 0.000 0.000 0.209 179 K C 2.573 179.139 176.600 -0.056 0.000 1.048 179 K CA 1.316 57.539 56.287 -0.106 0.000 0.926 179 K CB -0.381 32.078 32.500 -0.068 0.000 0.713 179 K HN 0.231 nan 8.250 nan 0.000 0.444 180 V N 0.716 120.602 119.914 -0.048 0.000 2.332 180 V HA -0.243 3.877 4.120 0.000 0.000 0.248 180 V C 1.962 177.979 176.094 -0.128 0.000 1.055 180 V CA 1.760 64.001 62.300 -0.098 0.000 1.038 180 V CB -0.541 31.190 31.823 -0.153 0.000 0.651 180 V HN 0.180 nan 8.190 nan 0.000 0.450 181 F N -1.373 118.532 119.950 -0.075 0.000 2.163 181 F HA -0.121 4.406 4.527 0.000 0.000 0.297 181 F C 2.439 178.298 175.800 0.097 0.000 1.094 181 F CA 1.331 59.328 58.000 -0.004 0.000 1.290 181 F CB -0.393 38.631 39.000 0.040 0.000 1.017 181 F HN 0.077 nan 8.300 nan 0.000 0.483 182 M N -0.365 119.309 119.600 0.123 0.000 2.213 182 M HA -0.197 4.283 4.480 0.000 0.000 0.263 182 M C 2.153 178.491 176.300 0.063 0.000 1.062 182 M CA 1.317 56.588 55.300 -0.049 0.000 1.105 182 M CB -1.273 30.713 32.600 -1.022 0.000 1.385 182 M HN 0.135 nan 8.290 nan 0.000 0.417 183 Q N 0.804 120.623 119.800 0.032 0.000 2.124 183 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 183 Q C 1.795 177.813 176.000 0.030 0.000 0.977 183 Q CA 1.559 57.395 55.803 0.054 0.000 0.850 183 Q CB -0.099 28.650 28.738 0.019 0.000 0.901 183 Q HN 0.353 nan 8.270 nan 0.000 0.429 184 E N -0.825 119.363 120.200 -0.021 0.000 2.150 184 E HA -0.111 4.239 4.350 0.000 0.000 0.193 184 E C 1.756 178.297 176.600 -0.100 0.000 0.985 184 E CA 0.640 56.979 56.400 -0.102 0.000 0.814 184 E CB -0.262 29.307 29.700 -0.217 0.000 0.752 184 E HN 0.420 nan 8.360 nan 0.000 0.466 185 F N 1.202 121.156 119.950 0.007 0.000 2.163 185 F HA -0.133 4.394 4.527 0.000 0.000 0.297 185 F C 2.515 178.294 175.800 -0.036 0.000 1.094 185 F CA 1.095 59.095 58.000 -0.001 0.000 1.290 185 F CB -0.021 38.978 39.000 -0.001 0.000 1.017 185 F HN -0.064 nan 8.300 nan 0.000 0.483 186 K N 0.791 121.296 120.400 0.175 0.000 2.044 186 K HA -0.210 4.110 4.320 0.000 0.000 0.210 186 K C 1.296 177.936 176.600 0.067 0.000 1.049 186 K CA 1.776 58.130 56.287 0.112 0.000 0.927 186 K CB -0.220 32.357 32.500 0.128 0.000 0.713 186 K HN 0.234 nan 8.250 nan 0.000 0.443 187 E N -1.128 119.097 120.200 0.041 0.000 2.445 187 E HA 0.059 4.409 4.350 0.000 0.000 0.189 187 E C 1.396 177.997 176.600 0.001 0.000 1.069 187 E CA 0.160 56.569 56.400 0.016 0.000 0.871 187 E CB 0.348 30.047 29.700 -0.003 0.000 0.991 187 E HN 0.503 nan 8.360 nan 0.000 0.481 188 G N 1.509 110.313 108.800 0.007 0.000 2.442 188 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 188 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 188 G C 1.536 176.446 174.900 0.016 0.000 1.141 188 G CA 0.314 45.409 45.100 -0.007 0.000 0.763 188 G HN 0.195 nan 8.290 nan 0.000 0.554 189 R N -0.166 120.356 120.500 0.037 0.000 2.303 189 R HA 0.022 4.362 4.340 0.000 0.000 0.225 189 R C 2.335 178.667 176.300 0.054 0.000 1.114 189 R CA 0.408 56.540 56.100 0.054 0.000 1.007 189 R CB -0.075 30.262 30.300 0.061 0.000 0.861 189 R HN 0.152 nan 8.270 nan 0.000 0.471 190 R N -0.515 120.001 120.500 0.027 0.000 2.307 190 R HA 0.038 4.378 4.340 0.000 0.000 0.199 190 R C 1.395 177.704 176.300 0.015 0.000 1.000 190 R CA 0.954 57.063 56.100 0.015 0.000 1.023 190 R CB 0.251 30.550 30.300 -0.002 0.000 0.908 190 R HN 0.215 nan 8.270 nan 0.000 0.473 191 A N -0.560 122.271 122.820 0.019 0.000 2.138 191 A HA 0.217 4.537 4.320 0.000 0.000 0.203 191 A C 0.363 177.974 177.584 0.045 0.000 1.286 191 A CA 0.112 52.159 52.037 0.016 0.000 0.929 191 A CB 0.739 19.731 19.000 -0.013 0.000 0.975 191 A HN 0.048 nan 8.150 nan 0.000 0.480 192 S N 0.489 116.224 115.700 0.058 0.000 2.571 192 S HA 0.233 4.703 4.470 0.000 0.000 0.238 192 S C 0.377 175.008 174.600 0.051 0.000 1.153 192 S CA -0.478 57.758 58.200 0.058 0.000 1.141 192 S CB 0.389 63.601 63.200 0.020 0.000 1.133 192 S HN 0.606 nan 8.310 nan 0.000 0.464 193 H N 1.385 120.454 119.070 -0.001 0.000 2.521 193 H HA -0.044 4.512 4.556 0.000 0.000 0.286 193 H C 1.477 176.788 175.328 -0.028 0.000 1.034 193 H CA 1.672 57.711 56.048 -0.015 0.000 1.278 193 H CB -0.449 29.297 29.762 -0.028 0.000 1.386 193 H HN 0.582 nan 8.280 nan 0.000 0.567 194 T N -2.254 111.971 114.554 -0.549 0.000 3.065 194 T HA 0.469 4.819 4.350 0.000 0.000 0.252 194 T C 1.142 175.832 174.700 -0.017 0.000 1.099 194 T CA 0.101 61.983 62.100 -0.363 0.000 1.063 194 T CB -0.240 68.389 68.868 -0.398 0.000 0.948 194 T HN 0.531 nan 8.240 nan 0.000 0.506 195 A N 2.835 125.665 122.820 0.018 0.000 2.448 195 A HA 0.519 4.839 4.320 0.000 0.000 0.239 195 A C -2.247 175.429 177.584 0.152 0.000 1.080 195 A CA -1.200 50.888 52.037 0.084 0.000 0.779 195 A CB -0.461 18.561 19.000 0.037 0.000 1.026 195 A HN 0.293 nan 8.150 nan 0.000 0.499 196 P HA 0.084 nan 4.420 nan 0.000 0.267 196 P C -0.497 176.904 177.300 0.169 0.000 1.200 196 P CA 0.027 63.229 63.100 0.171 0.000 0.772 196 P CB 0.390 32.114 31.700 0.040 0.000 0.855 197 Q N 1.931 121.871 119.800 0.233 0.000 2.259 197 Q HA 0.366 4.706 4.340 0.000 0.000 0.249 197 Q C -1.375 174.583 176.000 -0.070 0.000 0.914 197 Q CA -0.530 55.341 55.803 0.114 0.000 0.904 197 Q CB 0.616 29.468 28.738 0.191 0.000 1.213 197 Q HN 0.172 nan 8.270 nan 0.000 0.428 198 V N 5.172 125.005 119.914 -0.135 0.000 2.409 198 V HA 0.366 4.486 4.120 0.000 0.000 0.291 198 V C -0.735 175.299 176.094 -0.100 0.000 1.020 198 V CA -0.775 61.334 62.300 -0.319 0.000 0.848 198 V CB 1.375 32.918 31.823 -0.467 0.000 0.990 198 V HN 0.682 nan 8.190 nan 0.000 0.430 199 L N 5.198 126.383 121.223 -0.063 0.000 2.331 199 L HA 0.674 5.014 4.340 0.000 0.000 0.275 199 L C -0.718 176.267 176.870 0.192 0.000 1.022 199 L CA -0.234 54.644 54.840 0.064 0.000 0.812 199 L CB 1.542 43.627 42.059 0.045 0.000 1.257 199 L HN 0.601 nan 8.230 nan 0.000 0.435 200 F N 1.341 121.326 119.950 0.059 0.000 2.574 200 F HA 0.700 5.227 4.527 0.000 0.000 0.313 200 F C -0.544 175.347 175.800 0.151 0.000 1.130 200 F CA -0.414 57.661 58.000 0.125 0.000 0.936 200 F CB 2.060 41.142 39.000 0.137 0.000 1.219 200 F HN 0.383 nan 8.300 nan 0.000 0.445 201 S N 3.698 119.037 115.700 -0.601 0.000 2.536 201 S HA 0.530 5.000 4.470 0.000 0.000 0.287 201 S C -1.995 172.215 174.600 -0.649 0.000 1.101 201 S CA -0.388 57.523 58.200 -0.482 0.000 0.950 201 S CB 0.780 63.882 63.200 -0.163 0.000 1.056 201 S HN 0.874 nan 8.310 nan 0.000 0.481 202 H N 2.700 121.490 119.070 -0.466 0.000 2.469 202 H HA 0.541 5.097 4.556 0.000 0.000 0.342 202 H C 0.616 175.945 175.328 0.002 0.000 1.115 202 H CA -0.122 55.801 56.048 -0.208 0.000 1.204 202 H CB 0.817 30.512 29.762 -0.111 0.000 1.492 202 H HN 0.853 nan 8.280 nan 0.000 0.499 203 R N 2.207 122.480 120.500 -0.380 0.000 3.847 203 R HA -0.173 4.167 4.340 0.000 0.000 0.304 203 R C -1.034 175.234 176.300 -0.054 0.000 1.203 203 R CA 1.321 57.260 56.100 -0.269 0.000 0.835 203 R CB -0.928 29.064 30.300 -0.513 0.000 1.253 203 R HN 0.731 nan 8.270 nan 0.000 0.516 204 E N 0.141 120.360 120.200 0.031 0.000 2.404 204 E HA 0.210 4.560 4.350 0.000 0.000 0.298 204 E C -2.630 173.713 176.600 -0.430 0.000 0.908 204 E CA -1.648 54.684 56.400 -0.114 0.000 0.808 204 E CB 1.927 31.555 29.700 -0.119 0.000 1.380 204 E HN 0.079 nan 8.360 nan 0.000 0.392 205 P HA 0.001 nan 4.420 nan 0.000 0.264 205 P C -2.078 174.770 177.300 -0.754 0.000 1.179 205 P CA -0.616 61.585 63.100 -1.498 0.000 0.763 205 P CB 0.040 31.247 31.700 -0.821 0.000 0.806 206 P HA 0.019 nan 4.420 nan 0.000 0.286 206 P C 1.055 178.210 177.300 -0.243 0.000 1.278 206 P CA 0.147 63.068 63.100 -0.298 0.000 0.785 206 P CB 0.613 32.205 31.700 -0.180 0.000 1.269 207 L N -1.570 119.559 121.223 -0.158 0.000 2.202 207 L HA -0.041 4.299 4.340 0.000 0.000 0.205 207 L C 2.804 179.600 176.870 -0.123 0.000 1.083 207 L CA 1.148 55.914 54.840 -0.124 0.000 0.790 207 L CB -1.263 40.748 42.059 -0.081 0.000 0.942 207 L HN 0.330 nan 8.230 nan 0.000 0.452 208 E N 2.221 122.347 120.200 -0.124 0.000 2.049 208 E HA -0.182 4.168 4.350 0.000 0.000 0.198 208 E C 1.152 177.661 176.600 -0.151 0.000 1.007 208 E CA 0.988 57.320 56.400 -0.114 0.000 0.809 208 E CB -0.766 28.872 29.700 -0.104 0.000 0.749 208 E HN 0.329 nan 8.360 nan 0.000 0.450 214 A N 1.207 124.072 122.820 0.075 0.000 2.451 214 A HA 0.599 4.919 4.320 0.000 0.000 0.266 214 A C 1.042 178.737 177.584 0.185 0.000 1.119 214 A CA 0.112 52.239 52.037 0.149 0.000 0.786 214 A CB 0.326 19.352 19.000 0.042 0.000 1.061 214 A HN 0.886 nan 8.150 nan 0.000 0.503 215 A N 3.495 126.447 122.820 0.221 0.000 2.524 215 A HA 0.397 4.717 4.320 0.000 0.000 0.271 215 A C 0.347 178.060 177.584 0.215 0.000 1.097 215 A CA 0.141 52.281 52.037 0.172 0.000 0.791 215 A CB -0.664 18.413 19.000 0.128 0.000 1.028 215 A HN 0.958 nan 8.150 nan 0.000 0.518 216 V N 2.918 122.917 119.914 0.142 0.000 2.509 216 V HA 0.754 4.875 4.120 0.000 0.000 0.284 216 V C 0.878 177.021 176.094 0.082 0.000 1.047 216 V CA 0.651 63.025 62.300 0.123 0.000 0.952 216 V CB 1.110 32.966 31.823 0.055 0.000 0.988 216 V HN 1.390 nan 8.190 nan 0.000 0.469 217 G N 2.357 111.195 108.800 0.064 0.000 2.489 217 G HA2 0.285 4.245 3.960 0.000 0.000 0.291 217 G HA3 0.285 4.245 3.960 0.000 0.000 0.291 217 G C -0.364 174.536 174.900 0.001 0.000 1.487 217 G CA -0.485 44.639 45.100 0.040 0.000 0.795 217 G HN 0.484 nan 8.290 nan 0.000 0.513 218 D N -0.320 120.096 120.400 0.027 0.000 2.312 218 D HA -0.049 4.591 4.640 0.000 0.000 0.211 218 D C 1.088 177.520 176.300 0.221 0.000 0.964 218 D CA 0.878 54.910 54.000 0.052 0.000 0.877 218 D CB 0.413 41.267 40.800 0.091 0.000 0.924 218 D HN 0.288 nan 8.370 nan 0.000 0.515 219 N N -0.295 118.533 118.700 0.214 0.000 2.187 219 N HA 0.131 4.871 4.740 0.000 0.000 0.212 219 N C -0.479 175.257 175.510 0.377 0.000 1.152 219 N CA -0.114 53.133 53.050 0.328 0.000 0.872 219 N CB 0.855 39.487 38.487 0.241 0.000 1.025 219 N HN 0.007 nan 8.380 nan 0.000 0.514 220 I N 0.207 120.928 120.570 0.253 0.000 2.385 220 I HA 0.498 4.668 4.170 0.000 0.000 0.294 220 I C 0.858 177.120 176.117 0.241 0.000 0.988 220 I CA -0.742 60.644 61.300 0.145 0.000 1.265 220 I CB 1.460 39.464 38.000 0.007 0.000 1.388 220 I HN -0.079 nan 8.210 nan 0.000 0.480 221 G N 4.882 113.818 108.800 0.226 0.000 2.542 221 G HA2 0.611 4.571 3.960 0.000 0.000 0.311 221 G HA3 0.611 4.571 3.960 0.000 0.000 0.311 221 G C -1.799 173.179 174.900 0.129 0.000 1.298 221 G CA -0.335 45.039 45.100 0.456 0.000 0.973 221 G HN 0.304 nan 8.290 nan 0.000 0.487 222 Y N 1.207 121.686 120.300 0.298 0.000 2.345 222 Y HA 0.499 5.049 4.550 0.000 0.000 0.331 222 Y C -0.120 176.031 175.900 0.419 0.000 0.959 222 Y CA -0.683 57.584 58.100 0.279 0.000 1.204 222 Y CB 1.802 40.316 38.460 0.090 0.000 1.135 222 Y HN 0.272 nan 8.280 nan 0.000 0.477 223 I N 2.925 123.865 120.570 0.617 0.000 2.354 223 I HA 0.385 4.555 4.170 0.000 0.000 0.292 223 I C -0.004 176.337 176.117 0.374 0.000 0.989 223 I CA -0.321 61.295 61.300 0.527 0.000 1.188 223 I CB 1.797 40.130 38.000 0.556 0.000 1.342 223 I HN 0.483 nan 8.210 nan 0.000 0.457 224 T N 6.343 120.999 114.554 0.170 0.000 2.792 224 T HA 0.549 4.899 4.350 0.000 0.000 0.280 224 T C -0.744 173.920 174.700 -0.060 0.000 0.990 224 T CA -0.269 61.893 62.100 0.104 0.000 0.960 224 T CB 0.336 69.242 68.868 0.065 0.000 0.939 224 T HN 0.055 nan 8.240 nan 0.000 0.439 225 F N 2.355 122.283 119.950 -0.037 0.000 2.411 225 F HA 0.493 5.020 4.527 0.000 0.000 0.352 225 F C 0.059 175.824 175.800 -0.059 0.000 1.123 225 F CA -0.905 57.054 58.000 -0.068 0.000 1.044 225 F CB 1.479 40.421 39.000 -0.097 0.000 1.135 225 F HN 0.189 nan 8.300 nan 0.000 0.461 226 V N 6.094 126.036 119.914 0.047 0.000 2.318 226 V HA 0.293 4.413 4.120 0.000 0.000 0.271 226 V C -0.032 175.977 176.094 -0.141 0.000 1.030 226 V CA -0.623 61.620 62.300 -0.095 0.000 0.844 226 V CB 0.685 32.412 31.823 -0.161 0.000 1.015 226 V HN 0.505 nan 8.190 nan 0.000 0.460 227 L N 5.501 126.648 121.223 -0.127 0.000 2.292 227 L HA 0.571 4.911 4.340 0.000 0.000 0.284 227 L C -0.409 176.353 176.870 -0.180 0.000 1.065 227 L CA -0.088 54.738 54.840 -0.023 0.000 0.806 227 L CB 0.828 42.857 42.059 -0.050 0.000 1.175 227 L HN 0.391 nan 8.230 nan 0.000 0.431 228 F N 2.554 122.646 119.950 0.237 0.000 2.450 228 F HA 0.388 4.915 4.527 0.000 0.000 0.328 228 F C -1.283 174.413 175.800 -0.174 0.000 1.068 228 F CA -1.789 56.199 58.000 -0.020 0.000 1.007 228 F CB 0.486 39.431 39.000 -0.091 0.000 1.251 228 F HN 0.308 nan 8.300 nan 0.000 0.492 229 P HA -0.248 nan 4.420 nan 0.000 0.218 229 P C 1.194 178.430 177.300 -0.107 0.000 1.152 229 P CA 2.174 65.251 63.100 -0.037 0.000 0.857 229 P CB -0.030 31.676 31.700 0.009 0.000 0.787 230 R N -1.948 118.429 120.500 -0.205 0.000 2.237 230 R HA -0.102 4.238 4.340 0.000 0.000 0.219 230 R C 1.642 177.800 176.300 -0.237 0.000 1.080 230 R CA 1.407 57.355 56.100 -0.252 0.000 0.995 230 R CB -1.043 29.056 30.300 -0.334 0.000 0.875 230 R HN 0.335 nan 8.270 nan 0.000 0.462 231 H N 0.179 119.230 119.070 -0.033 0.000 2.516 231 H HA 0.101 4.657 4.556 0.000 0.000 0.284 231 H C 1.505 176.699 175.328 -0.223 0.000 0.999 231 H CA 1.543 57.540 56.048 -0.086 0.000 1.303 231 H CB 0.463 30.187 29.762 -0.063 0.000 1.452 231 H HN 0.446 nan 8.280 nan 0.000 0.530 232 T N -0.465 113.938 114.554 -0.252 0.000 3.086 232 T HA 0.002 4.352 4.350 0.000 0.000 0.250 232 T C 0.738 175.357 174.700 -0.135 0.000 1.074 232 T CA -0.404 61.363 62.100 -0.555 0.000 0.988 232 T CB -0.446 67.861 68.868 -0.936 0.000 0.988 232 T HN 0.289 nan 8.240 nan 0.000 0.530 233 N N 1.475 120.146 118.700 -0.049 0.000 2.399 233 N HA 0.441 5.181 4.740 0.000 0.000 0.250 233 N C 1.510 177.060 175.510 0.067 0.000 1.272 233 N CA 0.088 53.152 53.050 0.023 0.000 0.928 233 N CB 0.482 38.973 38.487 0.007 0.000 1.158 233 N HN 0.040 nan 8.380 nan 0.000 0.463 234 A N 0.224 123.090 122.820 0.077 0.000 2.093 234 A HA -0.249 4.071 4.320 0.000 0.000 0.222 234 A C 2.241 179.866 177.584 0.069 0.000 1.162 234 A CA 2.084 54.170 52.037 0.083 0.000 0.655 234 A CB -1.231 17.809 19.000 0.066 0.000 0.805 234 A HN 0.782 nan 8.150 nan 0.000 0.461 235 S N -1.268 114.463 115.700 0.052 0.000 2.388 235 S HA 0.209 4.679 4.470 0.000 0.000 0.223 235 S C 1.986 176.616 174.600 0.051 0.000 1.034 235 S CA 1.263 59.489 58.200 0.044 0.000 0.963 235 S CB -0.271 62.946 63.200 0.029 0.000 0.827 235 S HN 0.799 nan 8.310 nan 0.000 0.481 236 A N 1.234 124.086 122.820 0.054 0.000 1.997 236 A HA 0.311 4.631 4.320 0.000 0.000 0.212 236 A C 1.932 179.571 177.584 0.091 0.000 1.178 236 A CA 0.738 52.814 52.037 0.065 0.000 0.698 236 A CB -0.633 18.406 19.000 0.064 0.000 0.842 236 A HN 0.539 nan 8.150 nan 0.000 0.458 237 R N 0.364 120.936 120.500 0.120 0.000 2.259 237 R HA -0.305 4.035 4.340 0.000 0.000 0.247 237 R C 1.551 177.972 176.300 0.202 0.000 1.114 237 R CA 2.661 58.900 56.100 0.231 0.000 0.926 237 R CB -0.571 29.887 30.300 0.263 0.000 0.937 237 R HN 0.558 nan 8.270 nan 0.000 0.434 238 D N -0.933 119.546 120.400 0.131 0.000 2.097 238 D HA -0.167 4.473 4.640 0.000 0.000 0.195 238 D C 1.632 177.975 176.300 0.072 0.000 0.989 238 D CA 1.642 55.698 54.000 0.094 0.000 0.827 238 D CB -0.533 40.314 40.800 0.078 0.000 0.966 238 D HN 0.376 nan 8.370 nan 0.000 0.456 239 N N 0.202 118.942 118.700 0.066 0.000 2.120 239 N HA -0.132 4.608 4.740 0.000 0.000 0.188 239 N C 1.634 177.158 175.510 0.023 0.000 1.024 239 N CA 1.835 54.912 53.050 0.045 0.000 0.852 239 N CB -0.049 38.464 38.487 0.043 0.000 1.003 239 N HN -0.066 nan 8.380 nan 0.000 0.424 240 T N 0.406 114.983 114.554 0.038 0.000 2.720 240 T HA -0.069 4.282 4.350 0.000 0.000 0.268 240 T C 1.838 176.496 174.700 -0.068 0.000 1.037 240 T CA 1.238 63.338 62.100 0.001 0.000 1.144 240 T CB -0.246 68.655 68.868 0.056 0.000 0.864 240 T HN 0.247 nan 8.240 nan 0.000 0.444 241 I N 1.311 121.857 120.570 -0.041 0.000 2.315 241 I HA -0.149 4.021 4.170 0.000 0.000 0.248 241 I C 2.338 178.414 176.117 -0.068 0.000 1.117 241 I CA 0.792 61.969 61.300 -0.204 0.000 1.404 241 I CB -0.339 37.601 38.000 -0.099 0.000 1.071 241 I HN 0.162 nan 8.210 nan 0.000 0.419 242 N N 0.940 119.654 118.700 0.023 0.000 2.166 242 N HA -0.128 4.612 4.740 0.000 0.000 0.186 242 N C 1.898 177.451 175.510 0.072 0.000 1.019 242 N CA 1.324 54.450 53.050 0.126 0.000 0.856 242 N CB -0.298 38.237 38.487 0.080 0.000 0.993 242 N HN 0.320 nan 8.380 nan 0.000 0.426 243 L N -0.281 120.911 121.223 -0.052 0.000 2.049 243 L HA -0.019 4.321 4.340 0.000 0.000 0.203 243 L C 2.149 178.883 176.870 -0.227 0.000 1.074 243 L CA 0.422 55.174 54.840 -0.148 0.000 0.749 243 L CB -0.342 41.629 42.059 -0.147 0.000 0.907 243 L HN 0.024 nan 8.230 nan 0.000 0.439 244 I N -0.020 120.386 120.570 -0.273 0.000 2.208 244 I HA -0.347 3.823 4.170 0.000 0.000 0.245 244 I C 2.694 178.704 176.117 -0.178 0.000 1.097 244 I CA 1.629 62.721 61.300 -0.348 0.000 1.363 244 I CB -0.458 37.269 38.000 -0.455 0.000 1.051 244 I HN 0.397 nan 8.210 nan 0.000 0.413 245 H N -0.926 117.971 119.070 -0.287 0.000 2.559 245 H HA 0.001 4.557 4.556 0.000 0.000 0.273 245 H C 1.539 176.682 175.328 -0.308 0.000 1.000 245 H CA 1.546 57.455 56.048 -0.232 0.000 1.195 245 H CB -0.565 29.045 29.762 -0.253 0.000 1.368 245 H HN 0.466 nan 8.280 nan 0.000 0.592 246 T N -3.384 110.766 114.554 -0.674 0.000 3.054 246 T HA 0.009 4.359 4.350 0.000 0.000 0.255 246 T C 1.544 175.991 174.700 -0.423 0.000 1.035 246 T CA -0.320 61.410 62.100 -0.616 0.000 0.941 246 T CB -0.820 67.757 68.868 -0.484 0.000 1.026 246 T HN 0.200 nan 8.240 nan 0.000 0.533 247 F N 3.219 122.853 119.950 -0.528 0.000 2.065 247 F HA -0.037 4.490 4.527 0.000 0.000 0.298 247 F C 2.522 178.058 175.800 -0.439 0.000 1.112 247 F CA 1.440 59.150 58.000 -0.484 0.000 1.212 247 F CB -0.256 38.339 39.000 -0.676 0.000 0.975 247 F HN 0.039 nan 8.300 nan 0.000 0.476 248 R N 0.900 120.789 120.500 -1.018 0.000 2.096 248 R HA -0.194 4.146 4.340 0.000 0.000 0.240 248 R C 1.806 177.804 176.300 -0.503 0.000 1.139 248 R CA 2.358 57.954 56.100 -0.840 0.000 0.952 248 R CB -1.202 28.706 30.300 -0.653 0.000 0.854 248 R HN 0.378 nan 8.270 nan 0.000 0.436 249 D N -0.799 119.323 120.400 -0.463 0.000 2.269 249 D HA -0.154 4.486 4.640 0.000 0.000 0.208 249 D C 1.644 177.730 176.300 -0.356 0.000 0.963 249 D CA 0.698 54.441 54.000 -0.428 0.000 0.864 249 D CB -0.265 40.145 40.800 -0.649 0.000 0.936 249 D HN 0.297 nan 8.370 nan 0.000 0.505 250 Y N 1.550 121.573 120.300 -0.461 0.000 2.200 250 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 250 Y C 2.154 177.947 175.900 -0.178 0.000 1.137 250 Y CA 0.975 58.931 58.100 -0.240 0.000 1.163 250 Y CB -0.310 38.057 38.460 -0.154 0.000 0.988 250 Y HN -0.095 nan 8.280 nan 0.000 0.518 251 L N -0.278 120.702 121.223 -0.407 0.000 2.017 251 L HA -0.222 4.118 4.340 0.000 0.000 0.208 251 L C 2.364 178.916 176.870 -0.530 0.000 1.073 251 L CA 2.077 56.601 54.840 -0.526 0.000 0.745 251 L CB -1.114 40.500 42.059 -0.742 0.000 0.894 251 L HN 0.300 nan 8.230 nan 0.000 0.432 252 H N -1.932 116.915 119.070 -0.371 0.000 2.423 252 H HA -0.173 4.383 4.556 0.000 0.000 0.297 252 H C 2.035 177.208 175.328 -0.260 0.000 1.075 252 H CA 1.887 57.770 56.048 -0.275 0.000 1.342 252 H CB -0.252 29.361 29.762 -0.248 0.000 1.395 252 H HN 0.528 nan 8.280 nan 0.000 0.530 253 Y N 1.577 121.667 120.300 -0.350 0.000 2.181 253 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 253 Y C 2.475 178.069 175.900 -0.511 0.000 1.146 253 Y CA 1.542 59.383 58.100 -0.432 0.000 1.164 253 Y CB -0.528 37.597 38.460 -0.557 0.000 0.982 253 Y HN 0.185 nan 8.280 nan 0.000 0.515 254 H N -0.134 118.541 119.070 -0.658 0.000 2.428 254 H HA -0.063 4.493 4.556 0.000 0.000 0.296 254 H C 2.465 177.397 175.328 -0.659 0.000 1.062 254 H CA 1.739 57.312 56.048 -0.792 0.000 1.350 254 H CB -0.184 29.075 29.762 -0.838 0.000 1.403 254 H HN 0.424 nan 8.280 nan 0.000 0.533 255 I N 0.869 121.100 120.570 -0.565 0.000 2.226 255 I HA -0.272 3.898 4.170 0.000 0.000 0.245 255 I C 2.324 178.338 176.117 -0.172 0.000 1.100 255 I CA 1.357 62.450 61.300 -0.345 0.000 1.374 255 I CB -0.057 37.803 38.000 -0.234 0.000 1.057 255 I HN 0.156 nan 8.210 nan 0.000 0.413 256 K N -0.173 120.110 120.400 -0.194 0.000 2.062 256 K HA -0.114 4.206 4.320 0.000 0.000 0.205 256 K C 2.158 178.659 176.600 -0.166 0.000 1.051 256 K CA 1.374 57.580 56.287 -0.135 0.000 0.941 256 K CB -0.278 32.168 32.500 -0.091 0.000 0.719 256 K HN 0.366 nan 8.250 nan 0.000 0.440 257 C N 0.498 119.621 119.300 -0.295 0.000 2.432 257 C HA -0.042 4.418 4.460 0.000 0.000 0.282 257 C C 2.988 177.926 174.990 -0.086 0.000 1.388 257 C CA 0.709 59.579 59.018 -0.246 0.000 1.777 257 C CB -0.690 26.768 27.740 -0.471 0.000 1.882 257 C HN 0.520 nan 8.230 nan 0.000 0.520 258 S N 0.473 116.142 115.700 -0.051 0.000 2.368 258 S HA -0.132 4.338 4.470 0.000 0.000 0.224 258 S C 1.942 176.556 174.600 0.025 0.000 1.029 258 S CA 1.299 59.543 58.200 0.073 0.000 0.988 258 S CB -0.156 63.157 63.200 0.188 0.000 0.838 258 S HN 0.649 nan 8.310 nan 0.000 0.462 259 K N 0.831 121.188 120.400 -0.071 0.000 2.148 259 K HA 0.029 4.349 4.320 0.000 0.000 0.204 259 K C 2.348 178.721 176.600 -0.378 0.000 1.050 259 K CA 1.051 57.211 56.287 -0.211 0.000 0.942 259 K CB -0.326 32.051 32.500 -0.206 0.000 0.724 259 K HN 0.434 nan 8.250 nan 0.000 0.446 260 A N 0.856 123.560 122.820 -0.194 0.000 1.898 260 A HA -0.204 4.116 4.320 0.000 0.000 0.216 260 A C 2.057 179.621 177.584 -0.033 0.000 1.181 260 A CA 1.236 53.215 52.037 -0.096 0.000 0.620 260 A CB -0.703 18.298 19.000 0.002 0.000 0.819 260 A HN 0.422 nan 8.150 nan 0.000 0.442 261 Y N 0.559 120.812 120.300 -0.077 0.000 2.224 261 Y HA -0.166 4.384 4.550 0.000 0.000 0.289 261 Y C 1.916 177.796 175.900 -0.033 0.000 1.146 261 Y CA 1.298 59.374 58.100 -0.039 0.000 1.182 261 Y CB -0.116 38.321 38.460 -0.038 0.000 0.983 261 Y HN 0.228 nan 8.280 nan 0.000 0.524 262 I N 0.184 120.602 120.570 -0.253 0.000 2.361 262 I HA -0.314 3.856 4.170 0.000 0.000 0.251 262 I C 2.201 178.206 176.117 -0.187 0.000 1.133 262 I CA 1.620 62.760 61.300 -0.265 0.000 1.413 262 I CB -1.544 36.375 38.000 -0.134 0.000 1.073 262 I HN 0.439 nan 8.210 nan 0.000 0.424 263 H N 0.144 119.122 119.070 -0.153 0.000 2.389 263 H HA -0.133 4.423 4.556 0.000 0.000 0.299 263 H C 2.327 177.564 175.328 -0.152 0.000 1.081 263 H CA 1.753 57.732 56.048 -0.114 0.000 1.345 263 H CB 0.227 29.951 29.762 -0.062 0.000 1.393 263 H HN 0.429 nan 8.280 nan 0.000 0.520 264 T N -0.750 113.745 114.554 -0.098 0.000 2.821 264 T HA -0.121 4.229 4.350 0.000 0.000 0.267 264 T C 2.013 176.596 174.700 -0.194 0.000 1.046 264 T CA 0.712 62.729 62.100 -0.138 0.000 1.139 264 T CB -0.046 68.727 68.868 -0.158 0.000 0.871 264 T HN 0.247 nan 8.240 nan 0.000 0.454 265 R N 0.493 120.798 120.500 -0.325 0.000 2.083 265 R HA 0.031 4.371 4.340 0.000 0.000 0.237 265 R C 2.747 178.956 176.300 -0.151 0.000 1.137 265 R CA 1.979 57.925 56.100 -0.257 0.000 0.951 265 R CB -0.498 29.621 30.300 -0.302 0.000 0.851 265 R HN 0.481 nan 8.270 nan 0.000 0.434 266 M N -0.314 119.225 119.600 -0.102 0.000 2.159 266 M HA -0.157 4.323 4.480 0.000 0.000 0.263 266 M C 2.238 178.498 176.300 -0.066 0.000 1.063 266 M CA 1.634 56.901 55.300 -0.056 0.000 1.110 266 M CB -0.257 32.348 32.600 0.009 0.000 1.374 266 M HN 0.085 nan 8.290 nan 0.000 0.411 267 R N 0.300 120.761 120.500 -0.065 0.000 2.081 267 R HA -0.067 4.273 4.340 0.000 0.000 0.235 267 R C 2.413 178.667 176.300 -0.078 0.000 1.131 267 R CA 1.522 57.586 56.100 -0.061 0.000 0.960 267 R CB -0.565 29.703 30.300 -0.053 0.000 0.856 267 R HN 0.379 nan 8.270 nan 0.000 0.436 268 A N 1.269 124.031 122.820 -0.097 0.000 1.898 268 A HA -0.187 4.133 4.320 0.000 0.000 0.216 268 A C 2.062 179.549 177.584 -0.163 0.000 1.181 268 A CA 1.430 53.402 52.037 -0.107 0.000 0.620 268 A CB -0.215 18.724 19.000 -0.101 0.000 0.819 268 A HN 0.059 nan 8.150 nan 0.000 0.442 269 K N -0.543 119.730 120.400 -0.211 0.000 2.031 269 K HA -0.038 4.283 4.320 0.000 0.000 0.205 269 K C 2.013 178.322 176.600 -0.485 0.000 1.049 269 K CA 2.048 58.099 56.287 -0.393 0.000 0.939 269 K CB -0.804 31.472 32.500 -0.373 0.000 0.717 269 K HN 0.382 nan 8.250 nan 0.000 0.438 270 T N -0.236 114.195 114.554 -0.206 0.000 2.788 270 T HA -0.149 4.202 4.350 0.000 0.000 0.268 270 T C 1.899 176.593 174.700 -0.009 0.000 1.044 270 T CA 1.638 63.730 62.100 -0.014 0.000 1.139 270 T CB -0.470 68.422 68.868 0.039 0.000 0.867 270 T HN 0.325 nan 8.240 nan 0.000 0.454 271 S N 0.819 116.482 115.700 -0.062 0.000 2.368 271 S HA -0.164 4.306 4.470 0.000 0.000 0.225 271 S C 1.755 176.332 174.600 -0.037 0.000 1.030 271 S CA 1.361 59.541 58.200 -0.034 0.000 0.999 271 S CB -0.509 62.665 63.200 -0.044 0.000 0.844 271 S HN 0.359 nan 8.310 nan 0.000 0.459 272 D N 0.598 120.927 120.400 -0.119 0.000 2.117 272 D HA -0.059 4.581 4.640 0.000 0.000 0.197 272 D C 1.656 177.962 176.300 0.010 0.000 0.987 272 D CA 1.139 55.072 54.000 -0.110 0.000 0.829 272 D CB -0.546 40.114 40.800 -0.234 0.000 0.961 272 D HN 0.544 nan 8.370 nan 0.000 0.460 273 F N 0.530 120.475 119.950 -0.009 0.000 2.126 273 F HA -0.130 4.397 4.527 0.000 0.000 0.299 273 F C 2.354 178.150 175.800 -0.007 0.000 1.096 273 F CA 0.288 58.284 58.000 -0.008 0.000 1.255 273 F CB -0.111 38.884 39.000 -0.008 0.000 0.997 273 F HN -0.063 nan 8.300 nan 0.000 0.479 274 L N -0.179 121.156 121.223 0.186 0.000 2.201 274 L HA -0.195 4.145 4.340 0.000 0.000 0.212 274 L C 2.209 179.119 176.870 0.067 0.000 1.105 274 L CA 1.219 56.119 54.840 0.099 0.000 0.775 274 L CB -0.559 41.539 42.059 0.065 0.000 0.913 274 L HN 0.115 nan 8.230 nan 0.000 0.440 275 K N -0.258 120.178 120.400 0.060 0.000 2.062 275 K HA -0.091 4.229 4.320 0.000 0.000 0.205 275 K C 2.092 178.720 176.600 0.047 0.000 1.051 275 K CA 0.935 57.246 56.287 0.039 0.000 0.941 275 K CB -0.079 32.435 32.500 0.024 0.000 0.719 275 K HN 0.076 nan 8.250 nan 0.000 0.440 276 V N 2.002 121.960 119.914 0.073 0.000 2.343 276 V HA -0.245 3.875 4.120 0.000 0.000 0.247 276 V C 2.251 178.374 176.094 0.048 0.000 1.051 276 V CA 1.556 63.898 62.300 0.069 0.000 1.036 276 V CB -0.367 31.523 31.823 0.111 0.000 0.654 276 V HN 0.302 nan 8.190 nan 0.000 0.451 277 L N 0.116 121.369 121.223 0.051 0.000 2.046 277 L HA -0.165 4.175 4.340 0.000 0.000 0.208 277 L C 2.406 179.288 176.870 0.020 0.000 1.077 277 L CA 1.525 56.380 54.840 0.026 0.000 0.747 277 L CB -0.597 41.475 42.059 0.022 0.000 0.896 277 L HN 0.420 nan 8.230 nan 0.000 0.432 278 N N -0.086 118.628 118.700 0.024 0.000 2.453 278 N HA -0.131 4.609 4.740 0.000 0.000 0.183 278 N C 1.705 177.224 175.510 0.014 0.000 1.041 278 N CA 0.758 53.818 53.050 0.017 0.000 0.900 278 N CB -0.081 38.416 38.487 0.017 0.000 0.961 278 N HN 0.323 nan 8.380 nan 0.000 0.443 279 R N 0.369 120.879 120.500 0.017 0.000 2.276 279 R HA 0.138 4.478 4.340 0.000 0.000 0.203 279 R C 1.533 177.839 176.300 0.011 0.000 1.017 279 R CA 0.332 56.441 56.100 0.014 0.000 1.010 279 R CB 0.121 30.431 30.300 0.018 0.000 0.900 279 R HN 0.099 nan 8.270 nan 0.000 0.469 280 A N 0.762 123.588 122.820 0.010 0.000 2.208 280 A HA 0.041 4.361 4.320 0.000 0.000 0.209 280 A C 0.558 178.144 177.584 0.004 0.000 1.161 280 A CA 0.099 52.139 52.037 0.006 0.000 0.782 280 A CB 0.054 19.056 19.000 0.003 0.000 0.816 280 A HN 0.104 nan 8.150 nan 0.000 0.477 281 R N 0.191 120.694 120.500 0.005 0.000 2.340 281 R HA 0.250 4.590 4.340 0.000 0.000 0.300 281 R C -1.679 174.623 176.300 0.003 0.000 1.069 281 R CA -1.559 54.543 56.100 0.004 0.000 0.984 281 R CB 0.305 30.608 30.300 0.004 0.000 1.003 281 R HN 0.074 nan 8.270 nan 0.000 0.459 282 P HA -0.173 nan 4.420 nan 0.000 0.217 282 P C -0.240 177.061 177.300 0.002 0.000 1.151 282 P CA 1.575 64.677 63.100 0.002 0.000 0.849 282 P CB 0.286 31.986 31.700 0.001 0.000 0.787 283 D N 0.000 120.402 120.400 0.003 0.000 6.856 283 D HA 0.000 4.640 4.640 0.000 0.000 0.175 283 D CA 0.000 54.002 54.000 0.003 0.000 0.868 283 D CB 0.000 40.801 40.800 0.002 0.000 0.688 283 D HN 0.000 nan 8.370 nan 0.000 0.683