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 1je0_1_C DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAXXXX XXXKEELEKS VMDGAKAVLD TLTS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.296 177.300 -0.006 0.000 1.155 3 P CA 0.000 63.115 63.100 0.025 0.000 0.800 3 P CB 0.000 31.716 31.700 0.028 0.000 0.726 4 V N -2.876 117.015 119.914 -0.037 0.000 3.605 4 V HA 0.228 4.348 4.120 0.000 0.000 0.284 4 V C 0.747 176.665 176.094 -0.293 0.000 1.386 4 V CA 0.989 63.182 62.300 -0.178 0.000 1.053 4 V CB -0.475 31.190 31.823 -0.263 0.000 0.857 4 V HN 0.632 nan 8.190 nan 0.000 0.436 5 H N 0.496 119.573 119.070 0.011 0.000 2.481 5 H HA 0.506 5.062 4.556 0.000 0.000 0.291 5 H C 0.712 176.072 175.328 0.054 0.000 1.009 5 H CA 0.373 56.450 56.048 0.049 0.000 1.282 5 H CB 0.551 30.319 29.762 0.010 0.000 1.457 5 H HN 0.299 nan 8.280 nan 0.000 0.525 6 I N 2.827 123.465 120.570 0.112 0.000 2.291 6 I HA 0.104 4.274 4.170 0.000 0.000 0.290 6 I C -0.471 175.666 176.117 0.034 0.000 1.050 6 I CA -0.046 61.288 61.300 0.056 0.000 1.245 6 I CB 1.180 39.174 38.000 -0.011 0.000 1.405 6 I HN 0.156 nan 8.210 nan 0.000 0.478 7 L N 6.993 128.236 121.223 0.033 0.000 2.865 7 L HA 0.444 4.784 4.340 0.000 0.000 0.233 7 L C 0.731 177.603 176.870 0.003 0.000 1.320 7 L CA -0.254 54.593 54.840 0.012 0.000 1.225 7 L CB -0.119 41.946 42.059 0.009 0.000 1.542 7 L HN 0.601 nan 8.230 nan 0.000 0.432 8 A N 0.856 123.676 122.820 0.000 0.000 2.293 8 A HA 0.554 4.874 4.320 0.000 0.000 0.302 8 A C 0.142 177.723 177.584 -0.004 0.000 1.119 8 A CA -0.562 51.471 52.037 -0.006 0.000 0.823 8 A CB 0.891 19.886 19.000 -0.008 0.000 1.097 8 A HN 0.223 nan 8.150 nan 0.000 0.491 9 K N 1.220 121.618 120.400 -0.005 0.000 2.154 9 K HA 0.131 4.451 4.320 0.000 0.000 0.264 9 K C 0.187 176.786 176.600 -0.002 0.000 1.008 9 K CA -0.478 55.807 56.287 -0.003 0.000 0.937 9 K CB 0.864 33.362 32.500 -0.002 0.000 1.002 9 K HN 0.770 nan 8.250 nan 0.000 0.469 10 K N 0.540 120.940 120.400 -0.000 0.000 2.476 10 K HA -0.193 4.127 4.320 0.000 0.000 0.273 10 K C 0.629 177.229 176.600 -0.001 0.000 1.056 10 K CA 1.469 57.756 56.287 0.000 0.000 1.150 10 K CB -0.408 32.093 32.500 0.001 0.000 0.838 10 K HN 0.825 nan 8.250 nan 0.000 0.486 11 G N 3.539 112.338 108.800 -0.002 0.000 2.168 11 G HA2 -0.291 3.669 3.960 0.000 0.000 0.263 11 G HA3 -0.291 3.669 3.960 0.000 0.000 0.263 11 G C 0.461 175.358 174.900 -0.004 0.000 0.977 11 G CA 0.612 45.710 45.100 -0.004 0.000 0.659 11 G HN 0.840 nan 8.290 nan 0.000 0.533 12 E N -0.750 119.448 120.200 -0.004 0.000 2.482 12 E HA 0.185 4.535 4.350 0.000 0.000 0.196 12 E C 0.559 177.157 176.600 -0.004 0.000 1.047 12 E CA 0.437 56.836 56.400 -0.002 0.000 0.869 12 E CB 0.418 30.116 29.700 -0.004 0.000 0.836 12 E HN 0.396 nan 8.360 nan 0.000 0.520 13 V N 1.454 121.362 119.914 -0.010 0.000 2.459 13 V HA 0.393 4.513 4.120 0.000 0.000 0.295 13 V C 0.193 176.268 176.094 -0.032 0.000 1.029 13 V CA -0.762 61.528 62.300 -0.017 0.000 0.874 13 V CB 1.441 33.252 31.823 -0.021 0.000 0.985 13 V HN 0.091 nan 8.190 nan 0.000 0.438 14 A N 3.246 126.043 122.820 -0.038 0.000 2.313 14 A HA 0.387 4.707 4.320 0.000 0.000 0.261 14 A C 1.027 178.548 177.584 -0.106 0.000 1.090 14 A CA -0.158 51.846 52.037 -0.055 0.000 0.807 14 A CB 0.214 19.188 19.000 -0.043 0.000 1.055 14 A HN 0.933 nan 8.150 nan 0.000 0.492 15 E N -0.174 119.960 120.200 -0.109 0.000 2.152 15 E HA -0.096 4.255 4.350 0.000 0.000 0.192 15 E C -0.029 176.422 176.600 -0.249 0.000 0.983 15 E CA 0.816 57.121 56.400 -0.160 0.000 0.818 15 E CB 0.062 29.698 29.700 -0.107 0.000 0.758 15 E HN 0.481 nan 8.360 nan 0.000 0.467 16 R N 0.361 120.746 120.500 -0.191 0.000 2.294 16 R HA 0.343 4.683 4.340 0.000 0.000 0.319 16 R C -1.109 175.080 176.300 -0.185 0.000 0.984 16 R CA -0.284 55.689 56.100 -0.211 0.000 0.861 16 R CB 1.723 31.947 30.300 -0.126 0.000 1.104 16 R HN -0.171 nan 8.270 nan 0.000 0.451 17 V N 4.046 123.823 119.914 -0.228 0.000 2.709 17 V HA 0.411 4.531 4.120 0.000 0.000 0.308 17 V C -0.721 175.383 176.094 0.016 0.000 1.062 17 V CA -0.959 61.289 62.300 -0.087 0.000 0.901 17 V CB 2.176 33.973 31.823 -0.044 0.000 1.003 17 V HN 0.607 nan 8.190 nan 0.000 0.425 18 L N 6.029 127.279 121.223 0.044 0.000 2.265 18 L HA 0.753 5.093 4.340 0.000 0.000 0.289 18 L C -0.418 176.540 176.870 0.148 0.000 1.033 18 L CA -0.526 54.362 54.840 0.079 0.000 0.814 18 L CB 1.365 43.437 42.059 0.021 0.000 1.203 18 L HN 0.689 nan 8.230 nan 0.000 0.423 19 V N 4.431 124.470 119.914 0.209 0.000 2.513 19 V HA 0.804 4.924 4.120 0.000 0.000 0.299 19 V C -0.352 175.905 176.094 0.271 0.000 1.035 19 V CA -0.475 61.978 62.300 0.255 0.000 0.889 19 V CB 1.489 33.494 31.823 0.304 0.000 0.988 19 V HN 0.588 nan 8.190 nan 0.000 0.440 20 V N 1.619 121.605 119.914 0.119 0.000 2.962 20 V HA 0.905 5.025 4.120 0.000 0.000 0.313 20 V C 0.916 176.667 176.094 -0.572 0.000 1.099 20 V CA 0.224 62.477 62.300 -0.078 0.000 0.971 20 V CB 1.498 33.324 31.823 0.006 0.000 1.028 20 V HN 1.030 nan 8.190 nan 0.000 0.430 21 G N 0.648 109.045 108.800 -0.673 0.000 2.494 21 G HA2 -0.006 3.954 3.960 0.000 0.000 0.216 21 G HA3 -0.006 3.954 3.960 0.000 0.000 0.216 21 G C 0.300 175.031 174.900 -0.281 0.000 1.140 21 G CA 0.793 45.471 45.100 -0.703 0.000 0.801 21 G HN 0.819 nan 8.290 nan 0.000 0.536 22 D N 0.063 120.356 120.400 -0.178 0.000 2.313 22 D HA 0.329 4.969 4.640 0.000 0.000 0.239 22 D C -1.480 174.790 176.300 -0.051 0.000 1.142 22 D CA -2.494 51.446 54.000 -0.099 0.000 0.847 22 D CB 1.995 42.747 40.800 -0.080 0.000 1.082 22 D HN -0.074 nan 8.370 nan 0.000 0.480 23 P HA -0.043 nan 4.420 nan 0.000 0.218 23 P C 1.288 178.615 177.300 0.044 0.000 1.148 23 P CA 0.986 64.093 63.100 0.012 0.000 0.822 23 P CB 0.264 31.950 31.700 -0.022 0.000 0.784 24 G N -0.274 108.533 108.800 0.010 0.000 2.432 24 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 24 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 24 G C 1.737 176.648 174.900 0.019 0.000 1.135 24 G CA 0.391 45.500 45.100 0.016 0.000 0.767 24 G HN 0.239 nan 8.290 nan 0.000 0.550 25 R N 0.308 120.815 120.500 0.012 0.000 2.119 25 R HA 0.188 4.528 4.340 0.000 0.000 0.222 25 R C 2.783 179.110 176.300 0.044 0.000 1.088 25 R CA 1.099 57.210 56.100 0.018 0.000 0.984 25 R CB -0.225 30.076 30.300 0.001 0.000 0.884 25 R HN 0.269 nan 8.270 nan 0.000 0.447 26 A N 1.339 124.205 122.820 0.077 0.000 1.873 26 A HA -0.191 4.129 4.320 0.000 0.000 0.215 26 A C 2.162 179.786 177.584 0.066 0.000 1.186 26 A CA 1.419 53.541 52.037 0.141 0.000 0.616 26 A CB -0.557 18.585 19.000 0.237 0.000 0.823 26 A HN 0.391 nan 8.150 nan 0.000 0.442 27 R N -0.704 119.850 120.500 0.090 0.000 2.070 27 R HA -0.151 4.189 4.340 0.000 0.000 0.233 27 R C 2.071 178.252 176.300 -0.198 0.000 1.137 27 R CA 1.854 57.877 56.100 -0.128 0.000 0.945 27 R CB -0.513 29.822 30.300 0.059 0.000 0.845 27 R HN 0.405 nan 8.270 nan 0.000 0.430 28 L N 1.152 122.332 121.223 -0.073 0.000 2.012 28 L HA -0.131 4.209 4.340 0.000 0.000 0.210 28 L C 2.034 178.867 176.870 -0.060 0.000 1.073 28 L CA 1.730 56.537 54.840 -0.054 0.000 0.748 28 L CB -0.359 41.694 42.059 -0.010 0.000 0.891 28 L HN 0.285 nan 8.230 nan 0.000 0.431 29 L N -0.606 120.593 121.223 -0.041 0.000 2.291 29 L HA -0.098 4.242 4.340 0.000 0.000 0.214 29 L C 2.545 179.369 176.870 -0.077 0.000 1.120 29 L CA 1.014 55.841 54.840 -0.023 0.000 0.799 29 L CB -0.778 41.300 42.059 0.032 0.000 0.925 29 L HN 0.513 nan 8.230 nan 0.000 0.446 30 S N -0.958 114.627 115.700 -0.191 0.000 2.469 30 S HA -0.163 4.307 4.470 0.000 0.000 0.238 30 S C 1.923 176.420 174.600 -0.172 0.000 0.998 30 S CA 1.329 59.366 58.200 -0.272 0.000 0.957 30 S CB -0.786 61.940 63.200 -0.789 0.000 0.764 30 S HN 0.580 nan 8.310 nan 0.000 0.514 31 T N -0.538 113.938 114.554 -0.131 0.000 3.118 31 T HA 0.264 4.614 4.350 0.000 0.000 0.260 31 T C 1.444 176.133 174.700 -0.019 0.000 1.139 31 T CA 0.249 62.306 62.100 -0.072 0.000 1.085 31 T CB -0.519 68.314 68.868 -0.058 0.000 0.934 31 T HN 0.429 nan 8.240 nan 0.000 0.518 32 L N -0.028 121.197 121.223 0.003 0.000 2.509 32 L HA 0.388 4.728 4.340 0.000 0.000 0.222 32 L C 0.777 177.724 176.870 0.128 0.000 1.123 32 L CA 0.078 54.960 54.840 0.070 0.000 0.856 32 L CB -0.115 41.993 42.059 0.083 0.000 0.985 32 L HN 0.268 nan 8.230 nan 0.000 0.456 33 L N -0.746 120.524 121.223 0.078 0.000 2.399 33 L HA 0.145 4.485 4.340 0.000 0.000 0.266 33 L C 1.138 178.034 176.870 0.043 0.000 1.114 33 L CA -0.322 54.575 54.840 0.096 0.000 0.804 33 L CB 1.023 43.122 42.059 0.066 0.000 1.146 33 L HN 0.073 nan 8.230 nan 0.000 0.451 34 Q N 1.196 121.017 119.800 0.034 0.000 1.856 34 Q HA -0.111 4.229 4.340 0.000 0.000 0.233 34 Q C 0.056 176.061 176.000 0.009 0.000 0.995 34 Q CA 1.458 57.264 55.803 0.005 0.000 0.877 34 Q CB -0.001 28.733 28.738 -0.006 0.000 0.937 34 Q HN 0.538 nan 8.270 nan 0.000 0.423 35 N N 1.381 120.091 118.700 0.017 0.000 3.114 35 N HA 0.234 4.974 4.740 0.000 0.000 0.289 35 N C -2.548 172.984 175.510 0.037 0.000 1.519 35 N CA -0.938 52.124 53.050 0.020 0.000 1.026 35 N CB 0.800 39.297 38.487 0.017 0.000 1.306 35 N HN 0.239 nan 8.380 nan 0.000 0.495 36 P HA -0.002 nan 4.420 nan 0.000 0.265 36 P C -0.431 176.939 177.300 0.116 0.000 1.193 36 P CA 0.279 63.421 63.100 0.070 0.000 0.765 36 P CB 0.713 32.416 31.700 0.005 0.000 0.823 37 K N 2.379 122.878 120.400 0.166 0.000 2.427 37 K HA 0.498 4.818 4.320 0.000 0.000 0.252 37 K C -0.880 175.830 176.600 0.184 0.000 0.931 37 K CA -1.357 55.020 56.287 0.151 0.000 0.793 37 K CB 1.473 34.020 32.500 0.079 0.000 1.211 37 K HN 0.150 nan 8.250 nan 0.000 0.426 38 L N 3.848 125.140 121.223 0.116 0.000 2.363 38 L HA 0.141 4.481 4.340 0.000 0.000 0.286 38 L C 0.700 177.504 176.870 -0.111 0.000 1.106 38 L CA 0.519 55.281 54.840 -0.130 0.000 0.859 38 L CB 0.456 42.441 42.059 -0.124 0.000 1.223 38 L HN 0.943 nan 8.230 nan 0.000 0.446 39 T N 0.683 115.166 114.554 -0.120 0.000 3.100 39 T HA 0.157 4.507 4.350 0.000 0.000 0.253 39 T C 0.703 175.360 174.700 -0.072 0.000 1.118 39 T CA -0.007 62.054 62.100 -0.065 0.000 1.058 39 T CB -0.394 68.456 68.868 -0.031 0.000 0.953 39 T HN 0.614 nan 8.240 nan 0.000 0.515 40 N N 0.548 119.177 118.700 -0.118 0.000 2.647 40 N HA 0.039 4.779 4.740 0.000 0.000 0.259 40 N C -0.753 174.700 175.510 -0.094 0.000 1.098 40 N CA -0.257 52.749 53.050 -0.072 0.000 0.984 40 N CB 1.966 40.439 38.487 -0.023 0.000 1.683 40 N HN 0.428 nan 8.380 nan 0.000 0.501 41 E N 1.185 121.357 120.200 -0.046 0.000 2.665 41 E HA 0.065 4.415 4.350 0.000 0.000 0.225 41 E C -0.464 176.135 176.600 -0.002 0.000 0.922 41 E CA -0.415 55.959 56.400 -0.042 0.000 1.242 41 E CB 0.071 29.739 29.700 -0.054 0.000 1.197 41 E HN 0.411 nan 8.360 nan 0.000 0.581 42 N N 2.234 120.953 118.700 0.033 0.000 2.412 42 N HA -0.059 4.681 4.740 0.000 0.000 0.254 42 N C -0.115 175.454 175.510 0.099 0.000 1.232 42 N CA 0.655 53.739 53.050 0.057 0.000 0.880 42 N CB 0.243 38.772 38.487 0.071 0.000 1.076 42 N HN 0.232 nan 8.380 nan 0.000 0.458 43 R N 2.032 122.552 120.500 0.034 0.000 3.946 43 R HA -0.232 4.108 4.340 0.000 0.000 0.329 43 R C 0.965 177.075 176.300 -0.318 0.000 1.209 43 R CA 0.786 56.856 56.100 -0.051 0.000 0.909 43 R CB -2.036 28.352 30.300 0.146 0.000 1.355 43 R HN 1.017 nan 8.270 nan 0.000 0.539 44 G N -0.812 107.864 108.800 -0.208 0.000 2.179 44 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 44 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 44 G C 0.164 174.907 174.900 -0.262 0.000 0.977 44 G CA 0.333 45.279 45.100 -0.258 0.000 0.641 44 G HN 0.347 nan 8.290 nan 0.000 0.533 45 F N 2.068 122.006 119.950 -0.020 0.000 2.619 45 F HA 0.444 4.971 4.527 0.000 0.000 0.350 45 F C 1.340 177.108 175.800 -0.054 0.000 1.259 45 F CA -0.575 57.410 58.000 -0.026 0.000 1.204 45 F CB 0.204 39.199 39.000 -0.008 0.000 1.556 45 F HN -0.017 nan 8.300 nan 0.000 0.650 46 L N 3.553 124.813 121.223 0.061 0.000 2.462 46 L HA 0.239 4.579 4.340 0.000 0.000 0.272 46 L C -0.159 176.663 176.870 -0.080 0.000 1.166 46 L CA -0.366 54.430 54.840 -0.074 0.000 0.880 46 L CB 0.279 42.305 42.059 -0.055 0.000 1.142 46 L HN 0.156 nan 8.230 nan 0.000 0.473 47 V N 4.174 123.957 119.914 -0.219 0.000 2.531 47 V HA 0.424 4.544 4.120 0.000 0.000 0.301 47 V C -0.751 175.178 176.094 -0.274 0.000 1.034 47 V CA -0.629 61.597 62.300 -0.123 0.000 0.865 47 V CB 1.629 33.425 31.823 -0.045 0.000 0.995 47 V HN 0.417 nan 8.190 nan 0.000 0.424 48 Y N 1.537 121.857 120.300 0.032 0.000 2.509 48 Y HA 0.754 5.304 4.550 0.000 0.000 0.341 48 Y C 0.522 176.433 175.900 0.019 0.000 1.038 48 Y CA -0.681 57.434 58.100 0.024 0.000 1.089 48 Y CB 2.606 41.080 38.460 0.025 0.000 1.241 48 Y HN 0.525 nan 8.280 nan 0.000 0.468 49 T N 1.198 115.859 114.554 0.179 0.000 2.921 49 T HA 0.751 5.101 4.350 0.000 0.000 0.297 49 T C -0.267 174.489 174.700 0.092 0.000 1.013 49 T CA -0.720 61.440 62.100 0.100 0.000 0.990 49 T CB 1.676 70.577 68.868 0.055 0.000 1.023 49 T HN 1.003 nan 8.240 nan 0.000 0.447 50 G N 1.811 110.654 108.800 0.071 0.000 2.570 50 G HA2 0.621 4.581 3.960 0.000 0.000 0.310 50 G HA3 0.621 4.581 3.960 0.000 0.000 0.310 50 G C -1.948 172.986 174.900 0.058 0.000 1.266 50 G CA -0.775 44.362 45.100 0.061 0.000 0.825 50 G HN 0.564 nan 8.290 nan 0.000 0.483 51 K N -0.623 119.812 120.400 0.058 0.000 2.259 51 K HA 0.569 4.889 4.320 0.000 0.000 0.249 51 K C -2.028 174.639 176.600 0.111 0.000 0.942 51 K CA -0.723 55.603 56.287 0.065 0.000 0.816 51 K CB 2.779 35.295 32.500 0.025 0.000 1.155 51 K HN 0.502 nan 8.250 nan 0.000 0.428 52 Y N 2.000 122.285 120.300 -0.025 0.000 2.361 52 Y HA 0.141 4.691 4.550 0.000 0.000 0.328 52 Y C -0.624 175.255 175.900 -0.034 0.000 1.044 52 Y CA -0.662 57.418 58.100 -0.033 0.000 1.085 52 Y CB 1.096 39.533 38.460 -0.039 0.000 1.194 52 Y HN 0.720 nan 8.280 nan 0.000 0.438 53 N N 4.179 122.643 118.700 -0.394 0.000 2.714 53 N HA -0.207 4.533 4.740 0.000 0.000 0.252 53 N C 0.968 176.427 175.510 -0.086 0.000 1.014 53 N CA 1.767 54.675 53.050 -0.238 0.000 0.735 53 N CB -1.130 37.255 38.487 -0.169 0.000 0.924 53 N HN 1.387 nan 8.380 nan 0.000 0.540 54 G N -1.562 107.195 108.800 -0.071 0.000 2.196 54 G HA2 -0.340 3.620 3.960 0.000 0.000 0.268 54 G HA3 -0.340 3.620 3.960 0.000 0.000 0.268 54 G C -0.188 174.709 174.900 -0.006 0.000 0.975 54 G CA 0.859 45.939 45.100 -0.034 0.000 0.648 54 G HN 0.487 nan 8.290 nan 0.000 0.538 55 E N 0.591 120.802 120.200 0.019 0.000 2.195 55 E HA 0.493 4.843 4.350 0.000 0.000 0.271 55 E C -0.024 176.601 176.600 0.042 0.000 0.923 55 E CA -0.341 56.077 56.400 0.030 0.000 0.790 55 E CB 1.355 31.080 29.700 0.041 0.000 1.155 55 E HN 0.115 nan 8.360 nan 0.000 0.402 56 T N 1.332 115.899 114.554 0.022 0.000 2.832 56 T HA 0.363 4.713 4.350 0.000 0.000 0.296 56 T C -0.125 174.582 174.700 0.012 0.000 0.968 56 T CA -0.236 61.876 62.100 0.020 0.000 1.107 56 T CB 0.773 69.646 68.868 0.007 0.000 0.916 56 T HN 0.213 nan 8.240 nan 0.000 0.517 57 V N 2.344 122.270 119.914 0.020 0.000 3.216 57 V HA 0.724 4.844 4.120 0.000 0.000 0.302 57 V C -1.141 174.961 176.094 0.013 0.000 1.286 57 V CA -0.545 61.754 62.300 -0.002 0.000 1.048 57 V CB 2.840 34.656 31.823 -0.012 0.000 1.081 57 V HN 0.896 nan 8.190 nan 0.000 0.442 58 S N 3.522 119.223 115.700 0.002 0.000 2.566 58 S HA 0.755 5.225 4.470 0.000 0.000 0.298 58 S C -0.984 173.648 174.600 0.053 0.000 1.083 58 S CA -0.507 57.715 58.200 0.037 0.000 0.978 58 S CB 1.674 64.888 63.200 0.022 0.000 1.073 58 S HN 0.595 nan 8.310 nan 0.000 0.491 59 I N 1.978 122.612 120.570 0.107 0.000 2.410 59 I HA 0.609 4.779 4.170 0.000 0.000 0.286 59 I C -0.291 175.920 176.117 0.158 0.000 1.009 59 I CA -0.538 60.839 61.300 0.128 0.000 1.111 59 I CB 1.512 39.595 38.000 0.139 0.000 1.262 59 I HN 0.665 nan 8.210 nan 0.000 0.443 60 A N 4.155 127.056 122.820 0.135 0.000 2.374 60 A HA 0.800 5.120 4.320 0.000 0.000 0.317 60 A C -0.322 177.337 177.584 0.125 0.000 1.094 60 A CA -0.518 51.593 52.037 0.122 0.000 0.765 60 A CB 1.395 20.456 19.000 0.102 0.000 1.268 60 A HN 0.570 nan 8.150 nan 0.000 0.438 61 T N 1.518 116.149 114.554 0.128 0.000 2.817 61 T HA 0.413 4.763 4.350 0.000 0.000 0.293 61 T C 0.585 175.414 174.700 0.215 0.000 0.964 61 T CA 0.335 62.505 62.100 0.118 0.000 1.085 61 T CB 0.362 69.319 68.868 0.148 0.000 0.921 61 T HN 0.842 nan 8.240 nan 0.000 0.502 62 H N 0.349 119.513 119.070 0.157 0.000 2.893 62 H HA 0.556 5.112 4.556 0.000 0.000 0.270 62 H C 1.018 176.472 175.328 0.210 0.000 1.095 62 H CA -0.181 55.928 56.048 0.103 0.000 1.186 62 H CB -0.189 29.553 29.762 -0.033 0.000 1.562 62 H HN 0.931 nan 8.280 nan 0.000 0.536 63 G N 0.833 109.754 108.800 0.203 0.000 2.598 63 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 63 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 63 G C -0.519 174.470 174.900 0.149 0.000 1.302 63 G CA -0.077 45.125 45.100 0.171 0.000 0.903 63 G HN 0.408 nan 8.290 nan 0.000 0.575 64 I N 1.623 122.255 120.570 0.102 0.000 2.474 64 I HA 0.627 4.797 4.170 0.000 0.000 0.294 64 I C 0.782 176.933 176.117 0.056 0.000 1.005 64 I CA 0.179 61.520 61.300 0.067 0.000 1.113 64 I CB 1.286 39.281 38.000 -0.009 0.000 1.289 64 I HN 2.172 nan 8.210 nan 0.000 0.436 65 G N 3.430 112.251 108.800 0.034 0.000 2.663 65 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 65 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 65 G C 0.523 175.396 174.900 -0.046 0.000 1.246 65 G CA -0.411 44.686 45.100 -0.005 0.000 0.795 65 G HN 0.989 nan 8.290 nan 0.000 0.627 66 G N 0.494 109.249 108.800 -0.074 0.000 2.446 66 G HA2 0.023 3.983 3.960 0.000 0.000 0.217 66 G HA3 0.023 3.983 3.960 0.000 0.000 0.217 66 G C 0.145 174.971 174.900 -0.122 0.000 1.168 66 G CA 2.087 47.107 45.100 -0.133 0.000 0.771 66 G HN 0.700 nan 8.290 nan 0.000 0.551 67 P HA -0.076 nan 4.420 nan 0.000 0.216 67 P C 2.264 179.521 177.300 -0.073 0.000 1.150 67 P CA 1.729 64.791 63.100 -0.063 0.000 0.837 67 P CB -0.024 31.657 31.700 -0.032 0.000 0.786 68 S N -1.170 114.504 115.700 -0.043 0.000 2.357 68 S HA -0.097 4.373 4.470 0.000 0.000 0.221 68 S C 1.855 176.393 174.600 -0.103 0.000 1.031 68 S CA 0.678 58.864 58.200 -0.023 0.000 0.982 68 S CB -0.934 62.330 63.200 0.107 0.000 0.853 68 S HN -0.011 nan 8.310 nan 0.000 0.458 69 I N 1.105 121.605 120.570 -0.117 0.000 2.394 69 I HA -0.087 4.083 4.170 0.000 0.000 0.251 69 I C 2.334 178.299 176.117 -0.253 0.000 1.136 69 I CA 1.099 62.261 61.300 -0.231 0.000 1.425 69 I CB -0.423 37.328 38.000 -0.415 0.000 1.079 69 I HN 0.407 nan 8.210 nan 0.000 0.425 70 A N 1.055 123.760 122.820 -0.192 0.000 1.877 70 A HA -0.199 4.121 4.320 0.000 0.000 0.216 70 A C 2.227 179.742 177.584 -0.116 0.000 1.186 70 A CA 1.673 53.630 52.037 -0.133 0.000 0.620 70 A CB -0.838 18.138 19.000 -0.040 0.000 0.822 70 A HN 0.485 nan 8.150 nan 0.000 0.443 71 I N -0.512 119.960 120.570 -0.163 0.000 2.179 71 I HA -0.226 3.944 4.170 0.000 0.000 0.242 71 I C 2.372 178.325 176.117 -0.273 0.000 1.088 71 I CA 1.253 62.422 61.300 -0.218 0.000 1.357 71 I CB -0.224 37.550 38.000 -0.376 0.000 1.051 71 I HN 0.165 nan 8.210 nan 0.000 0.409 72 V N 0.913 120.607 119.914 -0.368 0.000 2.407 72 V HA -0.264 3.856 4.120 0.000 0.000 0.248 72 V C 2.313 178.213 176.094 -0.323 0.000 1.055 72 V CA 1.597 63.662 62.300 -0.392 0.000 1.049 72 V CB -0.407 31.161 31.823 -0.424 0.000 0.662 72 V HN 0.361 nan 8.190 nan 0.000 0.455 73 L N -0.617 120.372 121.223 -0.389 0.000 2.056 73 L HA -0.119 4.221 4.340 0.000 0.000 0.207 73 L C 2.717 179.293 176.870 -0.490 0.000 1.078 73 L CA 1.358 55.804 54.840 -0.657 0.000 0.749 73 L CB -0.613 41.001 42.059 -0.742 0.000 0.901 73 L HN 0.330 nan 8.230 nan 0.000 0.433 74 E N 0.290 120.400 120.200 -0.151 0.000 2.077 74 E HA -0.222 4.128 4.350 0.000 0.000 0.193 74 E C 2.008 178.611 176.600 0.004 0.000 0.989 74 E CA 1.262 57.701 56.400 0.064 0.000 0.800 74 E CB -0.062 29.714 29.700 0.126 0.000 0.746 74 E HN 0.599 nan 8.360 nan 0.000 0.452 75 E N 0.507 120.673 120.200 -0.057 0.000 2.152 75 E HA -0.062 4.288 4.350 0.000 0.000 0.192 75 E C 2.357 178.932 176.600 -0.041 0.000 0.983 75 E CA 0.332 56.714 56.400 -0.031 0.000 0.818 75 E CB -0.023 29.655 29.700 -0.036 0.000 0.758 75 E HN 0.207 nan 8.360 nan 0.000 0.467 76 L N 0.717 121.892 121.223 -0.080 0.000 2.093 76 L HA -0.129 4.211 4.340 0.000 0.000 0.208 76 L C 2.587 179.444 176.870 -0.022 0.000 1.085 76 L CA 0.890 55.713 54.840 -0.027 0.000 0.755 76 L CB -0.417 41.674 42.059 0.053 0.000 0.904 76 L HN 0.124 nan 8.230 nan 0.000 0.435 77 A N -0.227 122.551 122.820 -0.070 0.000 1.969 77 A HA -0.191 4.129 4.320 0.000 0.000 0.218 77 A C 2.254 179.865 177.584 0.045 0.000 1.169 77 A CA 1.459 53.465 52.037 -0.052 0.000 0.635 77 A CB -0.426 18.530 19.000 -0.073 0.000 0.810 77 A HN 0.361 nan 8.150 nan 0.000 0.445 78 M N -0.728 118.902 119.600 0.050 0.000 2.374 78 M HA 0.034 4.514 4.480 0.000 0.000 0.264 78 M C 1.166 177.484 176.300 0.029 0.000 1.067 78 M CA 0.944 56.278 55.300 0.056 0.000 1.103 78 M CB -0.210 32.421 32.600 0.052 0.000 1.402 78 M HN 0.296 nan 8.290 nan 0.000 0.444 79 L N -0.861 120.368 121.223 0.010 0.000 2.592 79 L HA 0.254 4.594 4.340 0.000 0.000 0.227 79 L C 1.207 178.071 176.870 -0.011 0.000 1.127 79 L CA 0.166 55.006 54.840 -0.001 0.000 0.884 79 L CB -0.045 42.010 42.059 -0.007 0.000 1.065 79 L HN 0.565 nan 8.230 nan 0.000 0.457 80 G N -0.300 108.492 108.800 -0.013 0.000 2.192 80 G HA2 -0.171 3.789 3.960 0.000 0.000 0.193 80 G HA3 -0.171 3.789 3.960 0.000 0.000 0.193 80 G C 0.283 175.133 174.900 -0.082 0.000 0.999 80 G CA -0.189 44.894 45.100 -0.029 0.000 0.659 80 G HN 0.392 nan 8.290 nan 0.000 0.503 81 A N 0.629 123.371 122.820 -0.129 0.000 2.354 81 A HA 0.714 5.034 4.320 0.000 0.000 0.269 81 A C 0.953 178.287 177.584 -0.417 0.000 1.109 81 A CA 0.479 52.330 52.037 -0.309 0.000 0.800 81 A CB 0.207 19.000 19.000 -0.345 0.000 1.045 81 A HN 1.030 nan 8.150 nan 0.000 0.489 82 N N 0.315 118.692 118.700 -0.538 0.000 1.986 82 N HA 0.135 4.875 4.740 0.000 0.000 0.227 82 N C -1.188 174.113 175.510 -0.349 0.000 1.387 82 N CA -0.067 52.784 53.050 -0.331 0.000 0.810 82 N CB 0.881 39.361 38.487 -0.012 0.000 1.140 82 N HN 0.266 nan 8.380 nan 0.000 0.504 83 V N 1.921 121.431 119.914 -0.674 0.000 2.482 83 V HA 0.517 4.637 4.120 0.000 0.000 0.295 83 V C -1.539 174.161 176.094 -0.657 0.000 1.026 83 V CA -0.473 61.581 62.300 -0.410 0.000 0.856 83 V CB 1.038 32.733 31.823 -0.213 0.000 1.001 83 V HN 0.093 nan 8.190 nan 0.000 0.424 84 F N 5.053 125.000 119.950 -0.005 0.000 2.518 84 F HA 0.663 5.190 4.527 0.000 0.000 0.323 84 F C -0.059 175.768 175.800 0.046 0.000 1.129 84 F CA -0.644 57.351 58.000 -0.008 0.000 0.920 84 F CB 1.840 40.816 39.000 -0.040 0.000 1.160 84 F HN 0.208 nan 8.300 nan 0.000 0.440 85 I N 3.510 124.202 120.570 0.204 0.000 2.411 85 I HA 0.369 4.539 4.170 0.000 0.000 0.284 85 I C -0.235 176.000 176.117 0.198 0.000 1.012 85 I CA -0.716 60.687 61.300 0.172 0.000 1.119 85 I CB 1.807 39.859 38.000 0.087 0.000 1.261 85 I HN 0.595 nan 8.210 nan 0.000 0.448 86 R N 5.494 126.122 120.500 0.213 0.000 2.390 86 R HA 0.235 4.575 4.340 0.000 0.000 0.291 86 R C -1.652 174.828 176.300 0.299 0.000 1.070 86 R CA -0.149 56.087 56.100 0.227 0.000 1.014 86 R CB 0.820 31.199 30.300 0.133 0.000 1.007 86 R HN 0.505 nan 8.270 nan 0.000 0.466 87 Y N 3.893 124.275 120.300 0.137 0.000 2.402 87 Y HA 0.499 5.049 4.550 0.000 0.000 0.325 87 Y C -0.568 175.402 175.900 0.117 0.000 1.009 87 Y CA -0.655 57.520 58.100 0.125 0.000 1.278 87 Y CB 1.209 39.735 38.460 0.110 0.000 1.105 87 Y HN 0.800 nan 8.280 nan 0.000 0.476 88 G N 1.921 110.712 108.800 -0.016 0.000 3.251 88 G HA2 0.606 4.566 3.960 0.000 0.000 0.248 88 G HA3 0.606 4.566 3.960 0.000 0.000 0.248 88 G C -0.925 173.890 174.900 -0.141 0.000 1.320 88 G CA -0.625 44.421 45.100 -0.090 0.000 0.982 88 G HN 0.544 nan 8.290 nan 0.000 0.575 89 T N -3.119 111.387 114.554 -0.080 0.000 2.932 89 T HA 0.730 5.080 4.350 0.000 0.000 0.289 89 T C -0.481 174.210 174.700 -0.015 0.000 1.039 89 T CA -0.606 61.459 62.100 -0.060 0.000 1.024 89 T CB 2.049 70.879 68.868 -0.062 0.000 1.090 89 T HN 0.787 nan 8.240 nan 0.000 0.496 90 T N -0.574 113.977 114.554 -0.006 0.000 2.792 90 T HA 0.686 5.036 4.350 0.000 0.000 0.303 90 T C -0.769 173.932 174.700 0.001 0.000 1.310 90 T CA -0.427 61.676 62.100 0.006 0.000 1.007 90 T CB 1.415 70.292 68.868 0.015 0.000 1.335 90 T HN 1.174 nan 8.240 nan 0.000 0.504 91 G N 1.263 110.064 108.800 0.003 0.000 2.422 91 G HA2 0.654 4.614 3.960 0.000 0.000 0.317 91 G HA3 0.654 4.614 3.960 0.000 0.000 0.317 91 G C -0.034 174.864 174.900 -0.004 0.000 1.210 91 G CA -0.173 44.923 45.100 -0.008 0.000 0.930 91 G HN 0.961 nan 8.290 nan 0.000 0.468 92 A N 2.073 124.872 122.820 -0.034 0.000 2.425 92 A HA 0.521 4.841 4.320 0.000 0.000 0.242 92 A C 0.943 178.501 177.584 -0.043 0.000 1.077 92 A CA -0.266 51.730 52.037 -0.069 0.000 0.781 92 A CB 0.484 19.398 19.000 -0.143 0.000 1.020 92 A HN 0.736 nan 8.150 nan 0.000 0.494 93 L N 1.471 122.663 121.223 -0.053 0.000 2.731 93 L HA 0.171 4.511 4.340 0.000 0.000 0.240 93 L C -0.059 176.766 176.870 -0.075 0.000 1.120 93 L CA 0.068 54.905 54.840 -0.006 0.000 0.913 93 L CB 0.299 42.392 42.059 0.056 0.000 1.213 93 L HN 0.640 nan 8.230 nan 0.000 0.515 94 V N -4.225 115.564 119.914 -0.209 0.000 2.769 94 V HA 0.462 4.582 4.120 0.000 0.000 0.312 94 V C -1.881 173.987 176.094 -0.377 0.000 1.061 94 V CA -1.590 60.521 62.300 -0.315 0.000 0.931 94 V CB 1.497 32.991 31.823 -0.549 0.000 1.010 94 V HN -0.159 nan 8.190 nan 0.000 0.433 95 P HA -0.114 nan 4.420 nan 0.000 0.223 95 P C 1.141 178.368 177.300 -0.122 0.000 1.151 95 P CA 1.407 64.428 63.100 -0.133 0.000 0.787 95 P CB -0.078 31.610 31.700 -0.019 0.000 0.788 96 Y N -1.062 119.191 120.300 -0.077 0.000 2.529 96 Y HA 0.338 4.888 4.550 0.000 0.000 0.290 96 Y C 0.984 176.793 175.900 -0.151 0.000 1.177 96 Y CA -0.983 57.071 58.100 -0.076 0.000 1.305 96 Y CB -1.193 37.240 38.460 -0.045 0.000 1.047 96 Y HN -0.224 nan 8.280 nan 0.000 0.522 97 I N 2.936 123.226 120.570 -0.466 0.000 2.331 97 I HA 0.152 4.322 4.170 0.000 0.000 0.292 97 I C -0.530 175.488 176.117 -0.165 0.000 0.998 97 I CA -0.510 60.524 61.300 -0.443 0.000 1.267 97 I CB 0.676 38.272 38.000 -0.673 0.000 1.386 97 I HN 0.179 nan 8.210 nan 0.000 0.476 98 N N 6.731 125.417 118.700 -0.025 0.000 2.492 98 N HA 0.446 5.186 4.740 0.000 0.000 0.289 98 N C -0.447 175.056 175.510 -0.012 0.000 1.133 98 N CA -0.678 52.373 53.050 0.001 0.000 0.961 98 N CB 1.704 40.220 38.487 0.048 0.000 1.186 98 N HN 0.400 nan 8.380 nan 0.000 0.493 99 L N 0.609 121.818 121.223 -0.022 0.000 2.525 99 L HA 0.105 4.445 4.340 0.000 0.000 0.278 99 L C 1.625 178.467 176.870 -0.047 0.000 1.218 99 L CA 0.407 55.227 54.840 -0.034 0.000 0.878 99 L CB -0.154 41.890 42.059 -0.025 0.000 1.127 99 L HN 0.923 nan 8.230 nan 0.000 0.492 100 G N 1.549 110.294 108.800 -0.092 0.000 2.234 100 G HA2 -0.201 3.759 3.960 0.000 0.000 0.235 100 G HA3 -0.201 3.759 3.960 0.000 0.000 0.235 100 G C 0.260 174.963 174.900 -0.329 0.000 0.997 100 G CA -0.145 44.863 45.100 -0.155 0.000 0.623 100 G HN 0.635 nan 8.290 nan 0.000 0.514 101 E N -0.634 119.444 120.200 -0.204 0.000 2.351 101 E HA 0.585 4.935 4.350 0.000 0.000 0.255 101 E C -0.464 175.967 176.600 -0.282 0.000 1.188 101 E CA -0.424 55.876 56.400 -0.167 0.000 0.940 101 E CB 0.525 30.333 29.700 0.179 0.000 1.094 101 E HN 0.394 nan 8.360 nan 0.000 0.474 102 Y N -0.530 119.937 120.300 0.278 0.000 2.549 102 Y HA 0.511 5.061 4.550 0.000 0.000 0.339 102 Y C -0.041 176.000 175.900 0.235 0.000 1.053 102 Y CA -0.867 57.369 58.100 0.227 0.000 1.105 102 Y CB 1.205 39.779 38.460 0.189 0.000 1.258 102 Y HN 0.213 nan 8.280 nan 0.000 0.478 103 I N 3.359 124.113 120.570 0.307 0.000 2.447 103 I HA 0.366 4.536 4.170 0.000 0.000 0.287 103 I C -1.009 175.181 176.117 0.123 0.000 1.023 103 I CA -0.523 60.920 61.300 0.238 0.000 1.083 103 I CB 1.535 39.645 38.000 0.183 0.000 1.245 103 I HN 0.446 nan 8.210 nan 0.000 0.434 104 I N 6.806 127.421 120.570 0.074 0.000 2.304 104 I HA 0.229 4.399 4.170 0.000 0.000 0.291 104 I C -0.064 176.096 176.117 0.072 0.000 1.018 104 I CA -0.769 60.513 61.300 -0.029 0.000 1.260 104 I CB 1.426 39.316 38.000 -0.182 0.000 1.390 104 I HN 0.203 nan 8.210 nan 0.000 0.475 105 V N 5.560 125.544 119.914 0.116 0.000 2.508 105 V HA 0.056 4.176 4.120 0.000 0.000 0.281 105 V C 1.285 177.455 176.094 0.126 0.000 1.041 105 V CA 0.023 62.434 62.300 0.185 0.000 1.016 105 V CB 0.938 32.955 31.823 0.323 0.000 0.984 105 V HN 0.918 nan 8.190 nan 0.000 0.478 106 T N 0.279 114.903 114.554 0.116 0.000 3.023 106 T HA 0.512 4.862 4.350 0.000 0.000 0.253 106 T C 0.633 175.358 174.700 0.042 0.000 1.038 106 T CA 0.387 62.516 62.100 0.048 0.000 0.962 106 T CB 0.487 69.400 68.868 0.075 0.000 1.018 106 T HN 1.183 nan 8.240 nan 0.000 0.521 107 G N -0.088 108.813 108.800 0.167 0.000 2.368 107 G HA2 0.581 4.541 3.960 0.000 0.000 0.293 107 G HA3 0.581 4.541 3.960 0.000 0.000 0.293 107 G C -2.076 173.043 174.900 0.365 0.000 1.467 107 G CA -0.418 44.820 45.100 0.229 0.000 0.804 107 G HN 0.621 nan 8.290 nan 0.000 0.535 108 A N 0.190 123.243 122.820 0.387 0.000 2.359 108 A HA 0.853 5.173 4.320 0.000 0.000 0.303 108 A C 0.016 177.783 177.584 0.304 0.000 1.066 108 A CA -0.342 51.876 52.037 0.300 0.000 0.730 108 A CB 1.571 20.701 19.000 0.216 0.000 1.211 108 A HN 1.243 nan 8.150 nan 0.000 0.439 109 S N 1.053 116.910 115.700 0.262 0.000 2.586 109 S HA 0.758 5.228 4.470 0.000 0.000 0.274 109 S C -0.707 174.101 174.600 0.347 0.000 1.281 109 S CA -0.091 58.267 58.200 0.264 0.000 1.035 109 S CB 0.517 63.892 63.200 0.292 0.000 0.962 109 S HN 0.971 nan 8.310 nan 0.000 0.512 110 Y N -0.618 119.758 120.300 0.126 0.000 2.656 110 Y HA 0.549 5.099 4.550 -0.000 0.000 0.334 110 Y C -1.172 174.796 175.900 0.113 0.000 1.179 110 Y CA -1.392 56.762 58.100 0.090 0.000 1.050 110 Y CB 0.606 38.951 38.460 -0.192 0.000 1.308 110 Y HN 0.383 nan 8.280 nan 0.000 0.456 111 N N 2.815 121.690 118.700 0.292 0.000 2.479 111 N HA 0.158 4.898 4.740 0.000 0.000 0.285 111 N C -0.560 175.064 175.510 0.191 0.000 1.075 111 N CA -0.564 52.597 53.050 0.185 0.000 0.967 111 N CB 1.690 40.346 38.487 0.283 0.000 1.137 111 N HN 0.847 nan 8.380 nan 0.000 0.472 112 Q N 0.849 120.690 119.800 0.069 0.000 2.526 112 Q HA 0.497 4.837 4.340 0.000 0.000 0.207 112 Q C 0.469 176.619 176.000 0.251 0.000 1.078 112 Q CA -0.477 55.429 55.803 0.172 0.000 1.041 112 Q CB 0.442 29.228 28.738 0.080 0.000 1.228 112 Q HN 0.655 nan 8.270 nan 0.000 0.603 113 G N -1.294 107.693 108.800 0.310 0.000 2.447 113 G HA2 0.152 4.112 3.960 0.000 0.000 0.220 113 G HA3 0.152 4.112 3.960 0.000 0.000 0.220 113 G C 0.475 175.593 174.900 0.364 0.000 1.261 113 G CA 0.021 45.279 45.100 0.263 0.000 1.000 113 G HN 1.484 nan 8.290 nan 0.000 0.515 114 G N -0.398 108.556 108.800 0.257 0.000 2.686 114 G HA2 -0.257 3.703 3.960 0.000 0.000 0.359 114 G HA3 -0.257 3.703 3.960 0.000 0.000 0.359 114 G C 1.746 176.764 174.900 0.196 0.000 1.222 114 G CA 2.500 47.728 45.100 0.214 0.000 0.956 114 G HN 2.108 nan 8.290 nan 0.000 0.565 115 L N -0.404 120.871 121.223 0.086 0.000 2.079 115 L HA 0.011 4.351 4.340 0.000 0.000 0.210 115 L C 2.877 179.731 176.870 -0.028 0.000 1.081 115 L CA 2.554 57.364 54.840 -0.051 0.000 0.752 115 L CB -0.312 41.623 42.059 -0.207 0.000 0.896 115 L HN 0.465 nan 8.230 nan 0.000 0.433 116 F N -1.499 118.549 119.950 0.163 0.000 2.186 116 F HA -0.211 4.316 4.527 0.000 0.000 0.299 116 F C 2.332 178.261 175.800 0.215 0.000 1.090 116 F CA 1.532 59.630 58.000 0.164 0.000 1.307 116 F CB -0.804 38.284 39.000 0.147 0.000 1.019 116 F HN 0.129 nan 8.300 nan 0.000 0.489 117 Y N 1.290 121.750 120.300 0.266 0.000 2.200 117 Y HA -0.208 4.342 4.550 0.000 0.000 0.290 117 Y C 2.284 178.240 175.900 0.093 0.000 1.137 117 Y CA 1.521 59.721 58.100 0.167 0.000 1.163 117 Y CB -0.717 37.822 38.460 0.132 0.000 0.988 117 Y HN 0.103 nan 8.280 nan 0.000 0.518 118 Q N -1.518 118.242 119.800 -0.066 0.000 2.119 118 Q HA -0.211 4.129 4.340 0.000 0.000 0.201 118 Q C 1.833 177.684 176.000 -0.248 0.000 0.972 118 Q CA 1.823 57.471 55.803 -0.258 0.000 0.847 118 Q CB -0.292 28.308 28.738 -0.230 0.000 0.903 118 Q HN 0.550 nan 8.270 nan 0.000 0.433 119 Y N 0.007 120.241 120.300 -0.109 0.000 2.269 119 Y HA -0.033 4.517 4.550 0.000 0.000 0.294 119 Y C 1.901 177.758 175.900 -0.070 0.000 1.120 119 Y CA 0.765 58.806 58.100 -0.099 0.000 1.159 119 Y CB 0.144 38.535 38.460 -0.115 0.000 1.024 119 Y HN 0.004 nan 8.280 nan 0.000 0.532 120 L N -1.017 120.297 121.223 0.152 0.000 2.341 120 L HA 0.006 4.346 4.340 0.000 0.000 0.214 120 L C 0.868 177.760 176.870 0.037 0.000 1.115 120 L CA 0.693 55.600 54.840 0.111 0.000 0.820 120 L CB -0.172 41.996 42.059 0.182 0.000 0.944 120 L HN 0.167 nan 8.230 nan 0.000 0.452 121 R N -0.274 120.181 120.500 -0.075 0.000 3.840 121 R HA -0.177 4.163 4.340 0.000 0.000 0.464 121 R C -0.360 175.920 176.300 -0.033 0.000 0.986 121 R CA 1.180 57.170 56.100 -0.183 0.000 1.305 121 R CB -1.763 28.480 30.300 -0.095 0.000 1.950 121 R HN 0.656 nan 8.270 nan 0.000 0.526 122 D N -2.216 118.280 120.400 0.161 0.000 2.851 122 D HA 0.099 4.739 4.640 0.000 0.000 0.339 122 D C -0.686 175.814 176.300 0.333 0.000 1.347 122 D CA -0.868 53.319 54.000 0.310 0.000 0.888 122 D CB -0.193 40.712 40.800 0.174 0.000 1.431 122 D HN -0.126 nan 8.370 nan 0.000 0.509 123 N N -0.538 118.299 118.700 0.227 0.000 2.320 123 N HA 0.395 5.135 4.740 0.000 0.000 0.237 123 N C -0.176 175.411 175.510 0.128 0.000 1.129 123 N CA -0.078 53.080 53.050 0.180 0.000 0.854 123 N CB 0.626 39.174 38.487 0.101 0.000 1.083 123 N HN 0.564 nan 8.380 nan 0.000 0.504 124 A N 0.206 123.104 122.820 0.131 0.000 2.498 124 A HA 0.089 4.409 4.320 0.000 0.000 0.239 124 A C 0.517 178.167 177.584 0.109 0.000 1.068 124 A CA -0.007 52.088 52.037 0.097 0.000 0.766 124 A CB 0.213 19.267 19.000 0.091 0.000 1.003 124 A HN 0.420 nan 8.150 nan 0.000 0.497 125 C N 3.865 123.202 119.300 0.062 0.000 2.262 125 C HA 0.350 4.810 4.460 0.000 0.000 0.413 125 C C 0.636 175.687 174.990 0.102 0.000 1.019 125 C CA -0.663 58.385 59.018 0.049 0.000 1.320 125 C CB -2.059 25.653 27.740 -0.047 0.000 1.657 125 C HN 0.565 nan 8.230 nan 0.000 0.510 126 V N 3.525 123.540 119.914 0.168 0.000 2.637 126 V HA 0.221 4.341 4.120 0.000 0.000 0.296 126 V C 1.054 177.247 176.094 0.166 0.000 1.046 126 V CA -0.077 62.310 62.300 0.144 0.000 1.066 126 V CB 0.606 32.516 31.823 0.145 0.000 0.968 126 V HN 0.877 nan 8.190 nan 0.000 0.483 127 A N 4.296 127.185 122.820 0.116 0.000 2.537 127 A HA 0.213 4.533 4.320 0.000 0.000 0.260 127 A C 0.785 178.459 177.584 0.150 0.000 1.082 127 A CA 0.430 52.538 52.037 0.119 0.000 0.765 127 A CB -0.026 19.016 19.000 0.071 0.000 1.019 127 A HN 0.852 nan 8.150 nan 0.000 0.507 128 S N 2.912 118.743 115.700 0.218 0.000 2.835 128 S HA 0.495 4.965 4.470 0.000 0.000 0.286 128 S C 0.278 175.044 174.600 0.277 0.000 1.194 128 S CA 0.057 58.424 58.200 0.279 0.000 1.031 128 S CB -0.679 62.719 63.200 0.330 0.000 1.216 128 S HN 1.075 nan 8.310 nan 0.000 0.502 129 T N 2.550 117.151 114.554 0.078 0.000 2.907 129 T HA 0.727 5.077 4.350 0.000 0.000 0.292 129 T C -3.042 171.327 174.700 -0.551 0.000 1.043 129 T CA -1.977 59.995 62.100 -0.213 0.000 1.003 129 T CB 1.905 70.722 68.868 -0.083 0.000 1.084 129 T HN 0.316 nan 8.240 nan 0.000 0.483 130 P HA 0.319 nan 4.420 nan 0.000 0.282 130 P C -0.825 176.336 177.300 -0.232 0.000 1.287 130 P CA -0.327 62.329 63.100 -0.741 0.000 0.792 130 P CB 0.535 31.756 31.700 -0.797 0.000 1.163 131 D N -0.940 119.406 120.400 -0.090 0.000 2.390 131 D HA 0.015 4.655 4.640 0.000 0.000 0.249 131 D C 0.972 177.294 176.300 0.037 0.000 1.144 131 D CA -0.218 53.791 54.000 0.014 0.000 0.880 131 D CB -0.046 40.781 40.800 0.044 0.000 1.182 131 D HN 0.176 nan 8.370 nan 0.000 0.451 132 F N 3.323 123.239 119.950 -0.057 0.000 2.069 132 F HA -0.148 4.379 4.527 0.000 0.000 0.298 132 F C 1.866 177.648 175.800 -0.031 0.000 1.113 132 F CA 1.701 59.674 58.000 -0.045 0.000 1.214 132 F CB -0.085 38.896 39.000 -0.031 0.000 0.978 132 F HN 0.561 nan 8.300 nan 0.000 0.474 133 E N -0.104 120.116 120.200 0.035 0.000 2.038 133 E HA -0.270 4.080 4.350 0.000 0.000 0.195 133 E C 2.114 178.643 176.600 -0.119 0.000 1.000 133 E CA 1.567 57.928 56.400 -0.065 0.000 0.803 133 E CB -0.525 29.203 29.700 0.047 0.000 0.750 133 E HN 0.350 nan 8.360 nan 0.000 0.448 134 L N 0.780 121.966 121.223 -0.061 0.000 2.083 134 L HA -0.163 4.177 4.340 0.000 0.000 0.209 134 L C 2.236 179.050 176.870 -0.093 0.000 1.083 134 L CA 1.856 56.663 54.840 -0.056 0.000 0.752 134 L CB -0.609 41.442 42.059 -0.012 0.000 0.899 134 L HN 0.081 nan 8.230 nan 0.000 0.433 135 T N -0.447 114.028 114.554 -0.131 0.000 2.821 135 T HA -0.113 4.237 4.350 0.000 0.000 0.267 135 T C 1.722 176.300 174.700 -0.203 0.000 1.046 135 T CA 1.317 63.326 62.100 -0.151 0.000 1.139 135 T CB -0.287 68.489 68.868 -0.154 0.000 0.871 135 T HN 0.335 nan 8.240 nan 0.000 0.454 136 N N 1.168 119.691 118.700 -0.296 0.000 2.244 136 N HA -0.018 4.722 4.740 0.000 0.000 0.183 136 N C 1.809 177.214 175.510 -0.176 0.000 1.016 136 N CA 0.862 53.740 53.050 -0.287 0.000 0.866 136 N CB -0.080 38.160 38.487 -0.412 0.000 0.980 136 N HN 0.481 nan 8.380 nan 0.000 0.430 137 K N 0.637 120.953 120.400 -0.141 0.000 2.097 137 K HA -0.009 4.311 4.320 0.000 0.000 0.205 137 K C 2.086 178.643 176.600 -0.071 0.000 1.050 137 K CA 0.607 56.840 56.287 -0.089 0.000 0.938 137 K CB -0.118 32.342 32.500 -0.066 0.000 0.718 137 K HN 0.139 nan 8.250 nan 0.000 0.442 138 L N 0.740 121.917 121.223 -0.077 0.000 2.046 138 L HA -0.184 4.156 4.340 0.000 0.000 0.208 138 L C 2.366 179.194 176.870 -0.069 0.000 1.077 138 L CA 0.864 55.688 54.840 -0.028 0.000 0.747 138 L CB -0.435 41.580 42.059 -0.074 0.000 0.896 138 L HN -0.030 nan 8.230 nan 0.000 0.432 139 V N -0.676 119.115 119.914 -0.204 0.000 2.343 139 V HA -0.301 3.819 4.120 0.000 0.000 0.247 139 V C 2.526 178.508 176.094 -0.187 0.000 1.051 139 V CA 2.351 64.450 62.300 -0.335 0.000 1.036 139 V CB -0.745 30.943 31.823 -0.226 0.000 0.654 139 V HN 0.482 nan 8.190 nan 0.000 0.451 140 T N -0.417 114.081 114.554 -0.094 0.000 2.777 140 T HA -0.163 4.187 4.350 0.000 0.000 0.266 140 T C 2.164 176.844 174.700 -0.033 0.000 1.040 140 T CA 1.832 63.905 62.100 -0.044 0.000 1.141 140 T CB -0.233 68.609 68.868 -0.043 0.000 0.868 140 T HN 0.498 nan 8.240 nan 0.000 0.444 141 S N 0.922 116.599 115.700 -0.038 0.000 2.356 141 S HA -0.034 4.436 4.470 0.000 0.000 0.223 141 S C 1.694 176.214 174.600 -0.134 0.000 1.032 141 S CA 1.056 59.208 58.200 -0.079 0.000 1.005 141 S CB -0.488 62.654 63.200 -0.097 0.000 0.867 141 S HN 0.390 nan 8.310 nan 0.000 0.449 142 F N 2.055 121.867 119.950 -0.230 0.000 2.186 142 F HA -0.062 4.465 4.527 0.000 0.000 0.299 142 F C 2.742 178.512 175.800 -0.050 0.000 1.090 142 F CA 0.855 58.724 58.000 -0.218 0.000 1.307 142 F CB -0.726 38.028 39.000 -0.411 0.000 1.019 142 F HN 0.095 nan 8.300 nan 0.000 0.489 143 S N -0.174 115.608 115.700 0.137 0.000 2.368 143 S HA -0.190 4.280 4.470 0.000 0.000 0.225 143 S C 1.949 176.602 174.600 0.088 0.000 1.030 143 S CA 1.161 59.480 58.200 0.199 0.000 0.999 143 S CB -0.274 63.025 63.200 0.165 0.000 0.844 143 S HN 0.329 nan 8.310 nan 0.000 0.459 144 K N 0.782 121.196 120.400 0.023 0.000 2.152 144 K HA -0.014 4.306 4.320 0.000 0.000 0.206 144 K C 1.740 178.329 176.600 -0.019 0.000 1.048 144 K CA 0.963 57.247 56.287 -0.006 0.000 0.933 144 K CB -0.100 32.381 32.500 -0.031 0.000 0.721 144 K HN 0.188 nan 8.250 nan 0.000 0.447 145 R N 0.980 121.450 120.500 -0.049 0.000 2.356 145 R HA 0.096 4.436 4.340 0.000 0.000 0.234 145 R C -0.379 175.921 176.300 0.000 0.000 0.929 145 R CA -0.121 55.943 56.100 -0.062 0.000 1.084 145 R CB 0.034 30.235 30.300 -0.166 0.000 1.105 145 R HN 0.202 nan 8.270 nan 0.000 0.515 146 N N 1.160 119.888 118.700 0.048 0.000 2.714 146 N HA -0.206 4.534 4.740 0.000 0.000 0.252 146 N C -0.921 174.666 175.510 0.129 0.000 1.014 146 N CA 1.035 54.135 53.050 0.084 0.000 0.735 146 N CB -1.109 37.411 38.487 0.055 0.000 0.924 146 N HN 0.306 nan 8.380 nan 0.000 0.540 147 L N -0.265 121.080 121.223 0.203 0.000 2.322 147 L HA 0.352 4.692 4.340 0.000 0.000 0.279 147 L C 0.865 177.979 176.870 0.406 0.000 1.036 147 L CA -0.987 54.047 54.840 0.322 0.000 0.807 147 L CB 1.264 43.500 42.059 0.295 0.000 1.226 147 L HN -0.111 nan 8.230 nan 0.000 0.433 148 K N 3.342 123.956 120.400 0.357 0.000 2.310 148 K HA 0.270 4.590 4.320 0.000 0.000 0.290 148 K C -1.164 175.569 176.600 0.221 0.000 1.077 148 K CA 0.041 56.411 56.287 0.139 0.000 0.922 148 K CB -0.054 32.500 32.500 0.089 0.000 1.057 148 K HN 0.367 nan 8.250 nan 0.000 0.479 149 Y N 1.703 121.989 120.300 -0.023 0.000 2.605 149 Y HA 0.668 5.218 4.550 0.000 0.000 0.343 149 Y C -1.363 174.320 175.900 -0.362 0.000 1.036 149 Y CA -1.449 56.637 58.100 -0.024 0.000 1.065 149 Y CB 0.978 39.434 38.460 -0.006 0.000 1.288 149 Y HN 0.339 nan 8.280 nan 0.000 0.481 150 Y N 0.039 120.484 120.300 0.242 0.000 2.545 150 Y HA 0.685 5.235 4.550 0.000 0.000 0.348 150 Y C -0.946 175.102 175.900 0.247 0.000 1.002 150 Y CA -1.506 56.703 58.100 0.181 0.000 1.039 150 Y CB 2.386 40.950 38.460 0.173 0.000 1.271 150 Y HN 0.547 nan 8.280 nan 0.000 0.467 151 V N 1.810 121.929 119.914 0.340 0.000 2.448 151 V HA 0.961 5.081 4.120 0.000 0.000 0.295 151 V C 0.060 176.278 176.094 0.206 0.000 1.025 151 V CA -0.260 62.183 62.300 0.239 0.000 0.859 151 V CB 1.084 33.021 31.823 0.190 0.000 0.988 151 V HN 0.989 nan 8.190 nan 0.000 0.431 152 G N 3.495 112.400 108.800 0.174 0.000 2.349 152 G HA2 0.301 4.261 3.960 0.000 0.000 0.294 152 G HA3 0.301 4.261 3.960 0.000 0.000 0.294 152 G C -1.671 173.318 174.900 0.150 0.000 1.380 152 G CA -0.863 44.331 45.100 0.157 0.000 0.811 152 G HN 0.463 nan 8.290 nan 0.000 0.519 153 N N -0.712 118.075 118.700 0.145 0.000 2.483 153 N HA 0.635 5.375 4.740 0.000 0.000 0.269 153 N C 0.144 175.745 175.510 0.151 0.000 1.209 153 N CA -0.040 53.106 53.050 0.160 0.000 0.969 153 N CB 1.823 40.403 38.487 0.155 0.000 1.173 153 N HN 1.092 nan 8.380 nan 0.000 0.475 154 V N -1.934 118.075 119.914 0.157 0.000 3.007 154 V HA 0.617 4.737 4.120 0.000 0.000 0.311 154 V C -0.925 175.238 176.094 0.115 0.000 1.120 154 V CA -1.117 61.253 62.300 0.117 0.000 0.980 154 V CB 1.813 33.680 31.823 0.073 0.000 1.033 154 V HN 0.441 nan 8.190 nan 0.000 0.429 155 F N 2.505 122.368 119.950 -0.145 0.000 2.411 155 F HA 0.745 5.272 4.527 -0.000 0.000 0.350 155 F C 0.388 176.022 175.800 -0.276 0.000 1.114 155 F CA -0.621 57.159 58.000 -0.368 0.000 1.135 155 F CB 1.396 39.861 39.000 -0.892 0.000 1.120 155 F HN 0.600 nan 8.300 nan 0.000 0.495 156 S N 4.833 120.136 115.700 -0.662 0.000 2.464 156 S HA 0.227 4.697 4.470 0.000 0.000 0.313 156 S C -0.051 173.944 174.600 -1.008 0.000 1.078 156 S CA -0.466 57.359 58.200 -0.625 0.000 1.096 156 S CB 0.367 63.416 63.200 -0.252 0.000 1.032 156 S HN 0.737 nan 8.310 nan 0.000 0.498 157 S N 1.736 116.737 115.700 -1.166 0.000 2.601 157 S HA 0.200 4.670 4.470 0.000 0.000 0.271 157 S C 0.443 174.887 174.600 -0.260 0.000 1.305 157 S CA -0.499 57.203 58.200 -0.830 0.000 1.022 157 S CB 0.511 63.407 63.200 -0.507 0.000 0.940 157 S HN 0.617 nan 8.310 nan 0.000 0.525 158 D N 1.802 122.166 120.400 -0.061 0.000 2.423 158 D HA 0.236 4.876 4.640 0.000 0.000 0.208 158 D C 0.006 176.350 176.300 0.074 0.000 1.068 158 D CA 0.307 54.326 54.000 0.032 0.000 0.860 158 D CB 0.531 41.389 40.800 0.096 0.000 0.992 158 D HN 0.508 nan 8.370 nan 0.000 0.504 159 A N 0.562 123.438 122.820 0.094 0.000 2.586 159 A HA 0.288 4.608 4.320 0.000 0.000 0.320 159 A C 0.246 177.883 177.584 0.088 0.000 1.281 159 A CA -0.644 51.468 52.037 0.125 0.000 0.775 159 A CB -0.004 19.083 19.000 0.146 0.000 1.122 159 A HN -0.012 nan 8.150 nan 0.000 0.470 160 F N 1.846 121.743 119.950 -0.089 0.000 2.120 160 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 160 F C 1.106 176.675 175.800 -0.385 0.000 1.095 160 F CA 2.307 60.135 58.000 -0.286 0.000 1.249 160 F CB 0.017 38.771 39.000 -0.411 0.000 0.995 160 F HN 0.687 nan 8.300 nan 0.000 0.480 161 Y N -0.170 120.226 120.300 0.160 0.000 2.468 161 Y HA 0.458 5.008 4.550 0.000 0.000 0.268 161 Y C 0.929 176.835 175.900 0.010 0.000 1.177 161 Y CA -0.300 57.838 58.100 0.064 0.000 1.265 161 Y CB -0.586 37.958 38.460 0.139 0.000 1.103 161 Y HN 0.019 nan 8.280 nan 0.000 0.522 162 A N 0.977 123.867 122.820 0.116 0.000 2.440 162 A HA 0.167 4.487 4.320 0.000 0.000 0.251 162 A C 0.142 177.764 177.584 0.063 0.000 1.089 162 A CA -0.439 51.663 52.037 0.109 0.000 0.779 162 A CB 0.106 19.188 19.000 0.136 0.000 1.022 162 A HN 0.400 nan 8.150 nan 0.000 0.492 163 E N 0.951 121.195 120.200 0.073 0.000 2.354 163 E HA 0.313 4.663 4.350 0.000 0.000 0.269 163 E C -1.098 175.560 176.600 0.098 0.000 1.036 163 E CA -0.029 56.405 56.400 0.056 0.000 0.876 163 E CB 0.849 30.580 29.700 0.052 0.000 1.009 163 E HN 0.547 nan 8.360 nan 0.000 0.416 164 D N 2.101 122.566 120.400 0.109 0.000 2.354 164 D HA -0.023 4.617 4.640 0.000 0.000 0.230 164 D C 0.362 176.753 176.300 0.151 0.000 1.361 164 D CA -0.233 53.874 54.000 0.178 0.000 0.992 164 D CB 0.626 41.655 40.800 0.381 0.000 1.409 164 D HN 0.591 nan 8.370 nan 0.000 0.573 165 E N 1.685 121.937 120.200 0.087 0.000 2.333 165 E HA -0.129 4.221 4.350 0.000 0.000 0.198 165 E C 0.179 176.819 176.600 0.065 0.000 1.007 165 E CA 0.967 57.405 56.400 0.062 0.000 0.845 165 E CB 0.175 29.896 29.700 0.034 0.000 0.766 165 E HN 0.456 nan 8.360 nan 0.000 0.507 166 E N -0.259 119.980 120.200 0.065 0.000 2.569 166 E HA 0.098 4.448 4.350 0.000 0.000 0.205 166 E C 0.371 176.993 176.600 0.036 0.000 1.006 166 E CA -0.484 55.927 56.400 0.019 0.000 0.985 166 E CB -0.006 29.662 29.700 -0.054 0.000 1.060 166 E HN 0.160 nan 8.360 nan 0.000 0.460 167 F N 1.424 121.375 119.950 0.003 0.000 2.027 167 F HA -0.355 4.172 4.527 0.000 0.000 0.297 167 F C 2.046 177.910 175.800 0.107 0.000 1.129 167 F CA 1.790 59.844 58.000 0.089 0.000 1.195 167 F CB -0.224 38.850 39.000 0.124 0.000 0.960 167 F HN -0.111 nan 8.300 nan 0.000 0.485 168 V N 1.460 121.550 119.914 0.293 0.000 2.287 168 V HA -0.367 3.753 4.120 0.000 0.000 0.248 168 V C 2.356 178.462 176.094 0.019 0.000 1.053 168 V CA 2.564 64.964 62.300 0.166 0.000 1.027 168 V CB -1.045 30.867 31.823 0.149 0.000 0.646 168 V HN 0.461 nan 8.190 nan 0.000 0.447 169 K N 0.932 121.321 120.400 -0.018 0.000 2.097 169 K HA -0.230 4.090 4.320 0.000 0.000 0.206 169 K C 2.202 178.706 176.600 -0.160 0.000 1.049 169 K CA 1.773 58.019 56.287 -0.067 0.000 0.933 169 K CB -0.333 32.132 32.500 -0.059 0.000 0.717 169 K HN 0.395 nan 8.250 nan 0.000 0.442 170 K N 0.850 121.087 120.400 -0.272 0.000 1.985 170 K HA -0.160 4.160 4.320 0.000 0.000 0.210 170 K C 1.771 178.003 176.600 -0.613 0.000 1.047 170 K CA 1.848 57.825 56.287 -0.516 0.000 0.932 170 K CB -0.243 31.797 32.500 -0.766 0.000 0.716 170 K HN 0.354 nan 8.250 nan 0.000 0.439 171 W N 1.117 122.184 121.300 -0.388 0.000 2.436 171 W HA -0.097 4.563 4.660 -0.000 0.000 0.284 171 W C 2.614 179.016 176.519 -0.196 0.000 1.225 171 W CA 0.957 58.075 57.345 -0.378 0.000 1.271 171 W CB -0.145 28.980 29.460 -0.558 0.000 1.114 171 W HN 0.272 nan 8.180 nan 0.000 0.559 172 S N -0.350 115.365 115.700 0.026 0.000 2.406 172 S HA -0.170 4.300 4.470 0.000 0.000 0.228 172 S C 1.835 176.434 174.600 -0.001 0.000 1.020 172 S CA 1.208 59.425 58.200 0.030 0.000 0.965 172 S CB -1.018 62.193 63.200 0.018 0.000 0.798 172 S HN 0.192 nan 8.310 nan 0.000 0.488 173 S N 1.364 117.029 115.700 -0.058 0.000 2.522 173 S HA 0.139 4.609 4.470 0.000 0.000 0.227 173 S C 1.500 176.059 174.600 -0.068 0.000 0.986 173 S CA -0.139 58.022 58.200 -0.065 0.000 0.929 173 S CB -0.416 62.722 63.200 -0.103 0.000 0.769 173 S HN 0.555 nan 8.310 nan 0.000 0.529 174 R N 0.634 121.093 120.500 -0.068 0.000 2.426 174 R HA 0.316 4.656 4.340 0.000 0.000 0.263 174 R C 1.242 177.566 176.300 0.039 0.000 0.961 174 R CA 0.342 56.416 56.100 -0.043 0.000 1.086 174 R CB -0.052 30.194 30.300 -0.090 0.000 1.186 174 R HN 0.550 nan 8.270 nan 0.000 0.537 175 G N 0.949 109.778 108.800 0.048 0.000 2.143 175 G HA2 -0.246 3.714 3.960 0.000 0.000 0.249 175 G HA3 -0.246 3.714 3.960 0.000 0.000 0.249 175 G C -0.352 174.611 174.900 0.106 0.000 0.981 175 G CA -0.335 44.810 45.100 0.075 0.000 0.665 175 G HN 0.331 nan 8.290 nan 0.000 0.528 176 N N 0.159 118.933 118.700 0.123 0.000 2.430 176 N HA 0.564 5.304 4.740 0.000 0.000 0.292 176 N C 1.438 177.009 175.510 0.102 0.000 1.051 176 N CA 0.012 53.145 53.050 0.139 0.000 0.917 176 N CB 1.309 39.912 38.487 0.194 0.000 1.164 176 N HN 0.458 nan 8.380 nan 0.000 0.484 177 I N -2.041 118.579 120.570 0.085 0.000 4.018 177 I HA 0.533 4.703 4.170 0.000 0.000 0.337 177 I C 0.289 176.407 176.117 0.002 0.000 1.327 177 I CA -0.213 61.102 61.300 0.025 0.000 1.100 177 I CB 0.375 38.389 38.000 0.024 0.000 1.025 177 I HN 0.284 nan 8.210 nan 0.000 0.396 178 A N 0.556 123.406 122.820 0.049 0.000 2.586 178 A HA 0.730 5.050 4.320 0.000 0.000 0.290 178 A C -1.610 176.013 177.584 0.064 0.000 1.086 178 A CA -0.441 51.622 52.037 0.043 0.000 0.665 178 A CB 1.901 20.918 19.000 0.029 0.000 1.279 178 A HN 0.086 nan 8.150 nan 0.000 0.423 179 V N 0.723 120.670 119.914 0.054 0.000 2.709 179 V HA 0.861 4.981 4.120 0.000 0.000 0.308 179 V C -0.707 175.362 176.094 -0.041 0.000 1.062 179 V CA 0.217 62.526 62.300 0.016 0.000 0.901 179 V CB 1.685 33.598 31.823 0.151 0.000 1.003 179 V HN 1.505 nan 8.190 nan 0.000 0.425 180 E N 5.364 125.490 120.200 -0.124 0.000 2.350 180 E HA 0.543 4.893 4.350 0.000 0.000 0.243 180 E C -0.373 176.121 176.600 -0.176 0.000 0.959 180 E CA -0.617 55.725 56.400 -0.097 0.000 0.883 180 E CB 1.317 30.983 29.700 -0.056 0.000 1.820 180 E HN 0.417 nan 8.360 nan 0.000 0.441 181 M N -0.143 119.383 119.600 -0.123 0.000 2.260 181 M HA 0.234 4.714 4.480 0.000 0.000 0.326 181 M C 0.250 176.463 176.300 -0.145 0.000 0.930 181 M CA 0.044 55.258 55.300 -0.142 0.000 1.051 181 M CB 0.912 33.476 32.600 -0.060 0.000 1.748 181 M HN 0.613 nan 8.290 nan 0.000 0.606 182 E N -0.877 119.224 120.200 -0.164 0.000 2.715 182 E HA 0.168 4.518 4.350 0.000 0.000 0.224 182 E C 1.151 177.555 176.600 -0.326 0.000 0.962 182 E CA 0.060 56.326 56.400 -0.223 0.000 1.145 182 E CB -0.540 29.010 29.700 -0.249 0.000 1.083 182 E HN 0.292 nan 8.360 nan 0.000 0.506 183 C N 1.650 120.727 119.300 -0.372 0.000 2.429 183 C HA 0.038 4.498 4.460 0.000 0.000 0.277 183 C C 2.902 177.453 174.990 -0.732 0.000 1.262 183 C CA 1.510 60.103 59.018 -0.707 0.000 1.733 183 C CB -0.937 26.424 27.740 -0.632 0.000 2.010 183 C HN 0.642 nan 8.230 nan 0.000 0.483 184 A N 0.107 122.740 122.820 -0.311 0.000 1.908 184 A HA -0.216 4.104 4.320 0.000 0.000 0.218 184 A C 2.180 179.734 177.584 -0.051 0.000 1.181 184 A CA 2.667 54.646 52.037 -0.098 0.000 0.627 184 A CB -1.087 17.909 19.000 -0.008 0.000 0.818 184 A HN 0.590 nan 8.150 nan 0.000 0.445 185 T N -0.084 114.386 114.554 -0.140 0.000 2.737 185 T HA -0.101 4.249 4.350 0.000 0.000 0.265 185 T C 1.854 176.411 174.700 -0.238 0.000 1.038 185 T CA 1.390 63.329 62.100 -0.269 0.000 1.144 185 T CB -0.390 68.284 68.868 -0.323 0.000 0.866 185 T HN 0.356 nan 8.240 nan 0.000 0.434 186 L N 0.800 121.854 121.223 -0.282 0.000 1.989 186 L HA -0.011 4.329 4.340 0.000 0.000 0.211 186 L C 2.071 178.971 176.870 0.051 0.000 1.071 186 L CA 1.801 56.524 54.840 -0.195 0.000 0.749 186 L CB -0.947 40.933 42.059 -0.299 0.000 0.890 186 L HN 0.327 nan 8.230 nan 0.000 0.431 187 F N -0.847 119.097 119.950 -0.011 0.000 2.075 187 F HA -0.242 4.285 4.527 0.000 0.000 0.297 187 F C 2.343 178.138 175.800 -0.008 0.000 1.113 187 F CA 1.201 59.212 58.000 0.020 0.000 1.218 187 F CB -0.895 38.130 39.000 0.042 0.000 0.984 187 F HN 0.100 nan 8.300 nan 0.000 0.472 188 T N 0.761 115.414 114.554 0.164 0.000 2.737 188 T HA -0.188 4.162 4.350 0.000 0.000 0.265 188 T C 1.825 176.463 174.700 -0.103 0.000 1.038 188 T CA 1.038 63.171 62.100 0.055 0.000 1.144 188 T CB -0.499 68.429 68.868 0.099 0.000 0.866 188 T HN 0.060 nan 8.240 nan 0.000 0.434 189 L N 1.142 122.238 121.223 -0.210 0.000 2.083 189 L HA -0.007 4.333 4.340 0.000 0.000 0.209 189 L C 2.481 179.116 176.870 -0.393 0.000 1.083 189 L CA 1.556 56.153 54.840 -0.406 0.000 0.752 189 L CB -0.787 41.025 42.059 -0.412 0.000 0.899 189 L HN 0.100 nan 8.230 nan 0.000 0.433 190 S N -0.662 114.978 115.700 -0.099 0.000 2.368 190 S HA -0.143 4.327 4.470 0.000 0.000 0.225 190 S C 1.942 176.455 174.600 -0.145 0.000 1.030 190 S CA 0.939 59.138 58.200 -0.001 0.000 0.999 190 S CB -0.229 63.161 63.200 0.316 0.000 0.844 190 S HN 0.354 nan 8.310 nan 0.000 0.459 191 K N 1.061 121.416 120.400 -0.076 0.000 2.057 191 K HA 0.005 4.325 4.320 0.000 0.000 0.207 191 K C 2.101 178.610 176.600 -0.153 0.000 1.049 191 K CA 0.889 57.133 56.287 -0.073 0.000 0.931 191 K CB -0.885 31.604 32.500 -0.018 0.000 0.714 191 K HN 0.265 nan 8.250 nan 0.000 0.440 192 V N 1.750 121.532 119.914 -0.220 0.000 2.453 192 V HA -0.154 3.966 4.120 0.000 0.000 0.247 192 V C 2.005 177.891 176.094 -0.347 0.000 1.048 192 V CA 1.488 63.644 62.300 -0.242 0.000 1.049 192 V CB -0.212 31.462 31.823 -0.247 0.000 0.672 192 V HN 0.227 nan 8.190 nan 0.000 0.457 193 K N -0.160 119.867 120.400 -0.622 0.000 2.393 193 K HA 0.221 4.541 4.320 0.000 0.000 0.193 193 K C 1.318 177.477 176.600 -0.735 0.000 1.026 193 K CA 0.816 56.595 56.287 -0.848 0.000 1.064 193 K CB 0.426 31.894 32.500 -1.719 0.000 0.833 193 K HN 0.548 nan 8.250 nan 0.000 0.521 194 G N 1.822 110.333 108.800 -0.481 0.000 2.204 194 G HA2 -0.160 3.800 3.960 0.000 0.000 0.244 194 G HA3 -0.160 3.800 3.960 0.000 0.000 0.244 194 G C -0.569 174.333 174.900 0.004 0.000 1.062 194 G CA -0.282 44.703 45.100 -0.192 0.000 0.798 194 G HN 0.074 nan 8.290 nan 0.000 0.496 195 W N -0.180 121.170 121.300 0.082 0.000 2.647 195 W HA 0.665 5.325 4.660 -0.000 0.000 0.353 195 W C 0.442 177.031 176.519 0.117 0.000 1.080 195 W CA -1.675 55.751 57.345 0.135 0.000 1.208 195 W CB 1.089 30.725 29.460 0.293 0.000 1.396 195 W HN -0.009 nan 8.180 nan 0.000 0.573 196 K N 1.677 122.278 120.400 0.335 0.000 2.263 196 K HA 0.523 4.843 4.320 0.000 0.000 0.272 196 K C -0.321 176.424 176.600 0.243 0.000 1.033 196 K CA -0.122 56.289 56.287 0.206 0.000 0.884 196 K CB 1.424 33.990 32.500 0.109 0.000 1.107 196 K HN 0.226 nan 8.250 nan 0.000 0.460 197 S N 0.928 116.772 115.700 0.241 0.000 2.632 197 S HA 0.876 5.346 4.470 0.000 0.000 0.289 197 S C -1.221 173.496 174.600 0.196 0.000 1.115 197 S CA -0.831 57.540 58.200 0.286 0.000 0.889 197 S CB 2.040 65.487 63.200 0.412 0.000 1.116 197 S HN 0.720 nan 8.310 nan 0.000 0.486 198 A N 0.708 123.684 122.820 0.260 0.000 2.564 198 A HA 0.899 5.219 4.320 0.000 0.000 0.291 198 A C -1.278 176.502 177.584 0.327 0.000 1.102 198 A CA -0.719 51.446 52.037 0.215 0.000 0.660 198 A CB 1.426 20.475 19.000 0.082 0.000 1.283 198 A HN 0.625 nan 8.150 nan 0.000 0.430 199 T N -0.104 114.625 114.554 0.292 0.000 2.982 199 T HA 0.601 4.951 4.350 0.000 0.000 0.321 199 T C -1.513 173.292 174.700 0.175 0.000 1.229 199 T CA -0.359 61.896 62.100 0.259 0.000 1.044 199 T CB 1.639 70.679 68.868 0.286 0.000 1.184 199 T HN 1.085 nan 8.240 nan 0.000 0.477 200 V N 3.505 123.538 119.914 0.198 0.000 2.638 200 V HA 0.644 4.764 4.120 0.000 0.000 0.306 200 V C -0.923 175.355 176.094 0.305 0.000 1.052 200 V CA -0.823 61.582 62.300 0.175 0.000 0.885 200 V CB 1.811 33.703 31.823 0.115 0.000 0.999 200 V HN 0.701 nan 8.190 nan 0.000 0.424 201 L N 4.016 125.380 121.223 0.234 0.000 2.354 201 L HA 0.722 5.062 4.340 0.000 0.000 0.269 201 L C -0.693 176.302 176.870 0.208 0.000 1.005 201 L CA -1.021 53.921 54.840 0.170 0.000 0.819 201 L CB 2.300 44.420 42.059 0.102 0.000 1.311 201 L HN 0.327 nan 8.230 nan 0.000 0.423 202 V N 2.631 122.593 119.914 0.081 0.000 2.394 202 V HA 0.233 4.353 4.120 0.000 0.000 0.282 202 V C 0.162 176.237 176.094 -0.032 0.000 1.031 202 V CA -0.721 61.595 62.300 0.027 0.000 0.881 202 V CB 1.812 33.612 31.823 -0.037 0.000 0.982 202 V HN 0.419 nan 8.190 nan 0.000 0.451 203 V N 5.290 125.170 119.914 -0.057 0.000 2.415 203 V HA 0.104 4.224 4.120 0.000 0.000 0.267 203 V C 1.226 177.289 176.094 -0.052 0.000 1.042 203 V CA 0.743 63.016 62.300 -0.045 0.000 1.000 203 V CB 0.831 32.626 31.823 -0.046 0.000 1.015 203 V HN 1.109 nan 8.190 nan 0.000 0.478 204 S N 1.696 117.375 115.700 -0.035 0.000 2.539 204 S HA 0.247 4.717 4.470 0.000 0.000 0.221 204 S C 0.093 174.682 174.600 -0.018 0.000 0.987 204 S CA -0.169 58.014 58.200 -0.028 0.000 0.929 204 S CB 0.221 63.407 63.200 -0.023 0.000 0.832 204 S HN 0.755 nan 8.310 nan 0.000 0.492 205 D N 0.309 120.697 120.400 -0.021 0.000 2.648 205 D HA 0.343 4.983 4.640 0.000 0.000 0.244 205 D C -2.162 174.118 176.300 -0.033 0.000 1.244 205 D CA -0.365 53.623 54.000 -0.020 0.000 0.772 205 D CB 1.362 42.155 40.800 -0.010 0.000 1.379 205 D HN -0.007 nan 8.370 nan 0.000 0.428 206 N N 3.117 121.795 118.700 -0.035 0.000 2.540 206 N HA 0.237 4.977 4.740 0.000 0.000 0.275 206 N C 0.262 175.752 175.510 -0.033 0.000 1.053 206 N CA -0.326 52.696 53.050 -0.046 0.000 0.876 206 N CB 1.254 39.705 38.487 -0.061 0.000 1.284 206 N HN 0.486 nan 8.380 nan 0.000 0.518 207 L N 1.252 122.463 121.223 -0.020 0.000 2.551 207 L HA 0.163 4.503 4.340 0.000 0.000 0.228 207 L C 1.325 178.201 176.870 0.010 0.000 1.153 207 L CA 0.237 55.075 54.840 -0.003 0.000 0.851 207 L CB -0.338 41.742 42.059 0.035 0.000 0.959 207 L HN 0.421 nan 8.230 nan 0.000 0.451 217 E N 1.719 121.925 120.200 0.010 0.000 2.085 217 E HA -0.164 4.186 4.350 0.000 0.000 0.194 217 E C 1.474 178.086 176.600 0.020 0.000 0.994 217 E CA 1.925 58.334 56.400 0.015 0.000 0.801 217 E CB 0.021 29.730 29.700 0.015 0.000 0.743 217 E HN 0.393 nan 8.360 nan 0.000 0.453 218 E N 0.436 120.646 120.200 0.016 0.000 2.047 218 E HA -0.196 4.154 4.350 0.000 0.000 0.191 218 E C 2.121 178.732 176.600 0.018 0.000 0.987 218 E CA 0.705 57.115 56.400 0.018 0.000 0.799 218 E CB -0.069 29.638 29.700 0.011 0.000 0.752 218 E HN 0.083 nan 8.360 nan 0.000 0.449 219 L N 1.564 122.792 121.223 0.009 0.000 2.046 219 L HA -0.202 4.138 4.340 0.000 0.000 0.208 219 L C 2.244 179.130 176.870 0.026 0.000 1.077 219 L CA 1.892 56.736 54.840 0.006 0.000 0.747 219 L CB -0.277 41.778 42.059 -0.006 0.000 0.896 219 L HN 0.087 nan 8.230 nan 0.000 0.432 220 E N -0.610 119.606 120.200 0.028 0.000 2.110 220 E HA -0.301 4.049 4.350 0.000 0.000 0.193 220 E C 2.248 178.889 176.600 0.067 0.000 0.988 220 E CA 1.320 57.744 56.400 0.041 0.000 0.804 220 E CB -0.086 29.631 29.700 0.029 0.000 0.745 220 E HN 0.512 nan 8.360 nan 0.000 0.458 221 K N 0.075 120.513 120.400 0.064 0.000 2.057 221 K HA -0.133 4.187 4.320 0.000 0.000 0.207 221 K C 2.312 178.992 176.600 0.133 0.000 1.049 221 K CA 1.480 57.816 56.287 0.082 0.000 0.931 221 K CB -0.222 32.318 32.500 0.066 0.000 0.714 221 K HN -0.017 nan 8.250 nan 0.000 0.440 222 S N -0.088 115.690 115.700 0.130 0.000 2.368 222 S HA -0.103 4.367 4.470 0.000 0.000 0.225 222 S C 1.890 176.703 174.600 0.355 0.000 1.030 222 S CA 1.306 59.628 58.200 0.204 0.000 0.999 222 S CB -0.204 63.014 63.200 0.029 0.000 0.844 222 S HN 0.225 nan 8.310 nan 0.000 0.459 223 V N 2.345 122.402 119.914 0.238 0.000 2.295 223 V HA -0.176 3.944 4.120 0.000 0.000 0.246 223 V C 2.625 178.930 176.094 0.351 0.000 1.049 223 V CA 1.786 64.261 62.300 0.291 0.000 1.024 223 V CB -0.534 31.359 31.823 0.117 0.000 0.648 223 V HN 0.500 nan 8.190 nan 0.000 0.447 224 M N -0.530 119.195 119.600 0.210 0.000 2.086 224 M HA -0.142 4.338 4.480 0.000 0.000 0.261 224 M C 2.047 178.414 176.300 0.112 0.000 1.067 224 M CA 1.694 57.080 55.300 0.143 0.000 1.116 224 M CB -1.304 31.351 32.600 0.091 0.000 1.348 224 M HN 0.371 nan 8.290 nan 0.000 0.407 225 D N -0.048 120.437 120.400 0.142 0.000 2.097 225 D HA -0.098 4.542 4.640 0.000 0.000 0.195 225 D C 1.974 178.233 176.300 -0.067 0.000 0.989 225 D CA 1.725 55.767 54.000 0.070 0.000 0.827 225 D CB -0.569 40.320 40.800 0.149 0.000 0.966 225 D HN 0.449 nan 8.370 nan 0.000 0.456 226 G N 0.605 109.432 108.800 0.045 0.000 2.422 226 G HA2 -0.102 3.858 3.960 0.000 0.000 0.218 226 G HA3 -0.102 3.858 3.960 0.000 0.000 0.218 226 G C 1.703 176.337 174.900 -0.444 0.000 1.140 226 G CA 0.969 45.913 45.100 -0.261 0.000 0.775 226 G HN 0.379 nan 8.290 nan 0.000 0.545 227 A N 0.988 123.649 122.820 -0.266 0.000 1.933 227 A HA -0.021 4.299 4.320 0.000 0.000 0.218 227 A C 2.288 179.653 177.584 -0.365 0.000 1.175 227 A CA 1.913 53.718 52.037 -0.386 0.000 0.628 227 A CB -0.318 18.650 19.000 -0.054 0.000 0.814 227 A HN 0.385 nan 8.150 nan 0.000 0.444 228 K N -0.356 119.885 120.400 -0.264 0.000 2.057 228 K HA -0.032 4.288 4.320 0.000 0.000 0.207 228 K C 2.302 178.715 176.600 -0.312 0.000 1.049 228 K CA 1.076 57.236 56.287 -0.212 0.000 0.931 228 K CB -0.308 32.141 32.500 -0.084 0.000 0.714 228 K HN 0.440 nan 8.250 nan 0.000 0.440 229 A N 0.991 123.515 122.820 -0.494 0.000 1.933 229 A HA -0.110 4.210 4.320 0.000 0.000 0.218 229 A C 2.360 179.686 177.584 -0.430 0.000 1.175 229 A CA 1.308 52.965 52.037 -0.633 0.000 0.628 229 A CB -0.566 17.544 19.000 -1.483 0.000 0.814 229 A HN 0.063 nan 8.150 nan 0.000 0.444 230 V N 0.086 119.755 119.914 -0.409 0.000 2.307 230 V HA -0.234 3.886 4.120 0.000 0.000 0.245 230 V C 2.554 178.476 176.094 -0.288 0.000 1.045 230 V CA 1.883 64.027 62.300 -0.261 0.000 1.024 230 V CB -0.761 30.850 31.823 -0.354 0.000 0.651 230 V HN 0.569 nan 8.190 nan 0.000 0.449 231 L N -0.178 120.780 121.223 -0.440 0.000 2.079 231 L HA -0.207 4.133 4.340 0.000 0.000 0.210 231 L C 2.375 178.993 176.870 -0.421 0.000 1.081 231 L CA 1.518 55.972 54.840 -0.644 0.000 0.752 231 L CB -0.766 40.466 42.059 -1.379 0.000 0.896 231 L HN 0.351 nan 8.230 nan 0.000 0.433 232 D N -0.529 119.739 120.400 -0.220 0.000 2.104 232 D HA -0.158 4.482 4.640 0.000 0.000 0.194 232 D C 2.191 178.468 176.300 -0.038 0.000 0.994 232 D CA 1.763 55.767 54.000 0.007 0.000 0.830 232 D CB -0.298 40.486 40.800 -0.026 0.000 0.959 232 D HN 0.230 nan 8.370 nan 0.000 0.452 233 T N 1.131 115.633 114.554 -0.088 0.000 2.684 233 T HA -0.099 4.251 4.350 0.000 0.000 0.267 233 T C 2.181 176.847 174.700 -0.056 0.000 1.036 233 T CA 0.558 62.621 62.100 -0.062 0.000 1.148 233 T CB -0.374 68.461 68.868 -0.054 0.000 0.863 233 T HN 0.118 nan 8.240 nan 0.000 0.436 234 L N 1.164 122.337 121.223 -0.083 0.000 2.191 234 L HA -0.070 4.270 4.340 0.000 0.000 0.212 234 L C 2.359 179.203 176.870 -0.044 0.000 1.103 234 L CA 1.359 56.155 54.840 -0.073 0.000 0.769 234 L CB -0.531 41.464 42.059 -0.106 0.000 0.908 234 L HN 0.446 nan 8.230 nan 0.000 0.438 235 T N -4.539 110.006 114.554 -0.014 0.000 3.214 235 T HA 0.163 4.513 4.350 0.000 0.000 0.264 235 T C 0.640 175.356 174.700 0.027 0.000 1.012 235 T CA -0.057 62.064 62.100 0.034 0.000 0.901 235 T CB -0.036 68.913 68.868 0.136 0.000 1.070 235 T HN 0.234 nan 8.240 nan 0.000 0.561 236 S N 0.000 115.702 115.700 0.004 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 236 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517