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 3kph_1_A DATA FIRST_RESID 17 DATA SEQUENCE QNLNNVVFTN KELEDIYNLS NKEETKEVLK LFKLKVNQFY RHAFGIVNDY DATA SEQUENCE NGLLEYKEIF NMMFLKLSVV FDTQRKEANN VEQIKRNIAI LDEIMAKADN DATA SEQUENCE DLSYFISQNK NFQELWDKAV KLTKEMKIKL KGQKLDLRDG EVAINKVREL DATA SEQUENCE FGSDKNVKEL WWFRSLLVKG VYLIKRYYEG DIELATTSDF AKAVFE 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 17 Q CA 0.000 55.843 55.803 0.066 0.000 1.022 17 Q CB 0.000 28.785 28.738 0.078 0.000 1.108 18 N N 1.933 120.546 118.700 -0.144 0.000 2.420 18 N HA 0.519 5.255 4.740 -0.006 0.000 0.262 18 N C -0.487 174.850 175.510 -0.288 0.000 1.144 18 N CA -0.022 52.926 53.050 -0.170 0.000 0.952 18 N CB 0.543 38.929 38.487 -0.169 0.000 1.081 18 N HN 0.442 nan 8.380 nan 0.000 0.480 19 L N 2.485 123.604 121.223 -0.174 0.000 2.722 19 L HA 0.216 4.552 4.340 -0.006 0.000 0.329 19 L C -0.894 175.964 176.870 -0.020 0.000 1.257 19 L CA -0.038 54.687 54.840 -0.191 0.000 0.742 19 L CB -0.416 41.532 42.059 -0.184 0.000 1.054 19 L HN 0.493 nan 8.230 nan 0.000 0.528 20 N N -0.754 117.935 118.700 -0.019 0.000 2.677 20 N HA 0.223 4.959 4.740 -0.006 0.000 0.256 20 N C 0.358 175.846 175.510 -0.038 0.000 1.441 20 N CA -0.368 52.674 53.050 -0.013 0.000 0.902 20 N CB -0.014 38.464 38.487 -0.016 0.000 1.540 20 N HN 0.125 nan 8.380 nan 0.000 0.382 21 N N 1.130 119.807 118.700 -0.040 0.000 2.601 21 N HA -0.038 4.698 4.740 -0.006 0.000 0.201 21 N C 1.038 176.477 175.510 -0.119 0.000 1.355 21 N CA 0.031 53.049 53.050 -0.054 0.000 0.880 21 N CB -0.124 38.348 38.487 -0.026 0.000 1.071 21 N HN 0.301 nan 8.380 nan 0.000 0.454 22 V N -3.489 116.318 119.914 -0.179 0.000 3.523 22 V HA 0.289 4.405 4.120 -0.006 0.000 0.255 22 V C 0.631 176.427 176.094 -0.497 0.000 1.226 22 V CA -0.054 62.087 62.300 -0.266 0.000 1.092 22 V CB 0.068 31.783 31.823 -0.181 0.000 0.817 22 V HN 0.015 nan 8.190 nan 0.000 0.458 23 V N 2.052 121.644 119.914 -0.536 0.000 2.407 23 V HA 0.543 4.660 4.120 -0.006 0.000 0.278 23 V C -0.234 175.802 176.094 -0.096 0.000 1.037 23 V CA -0.793 61.131 62.300 -0.626 0.000 0.900 23 V CB 0.636 32.012 31.823 -0.744 0.000 0.983 23 V HN 0.348 nan 8.190 nan 0.000 0.459 24 F N 5.234 125.426 119.950 0.403 0.000 2.538 24 F HA 0.286 4.810 4.527 -0.006 0.000 0.371 24 F C 1.552 177.570 175.800 0.364 0.000 1.087 24 F CA 0.382 58.620 58.000 0.397 0.000 1.250 24 F CB 0.581 39.892 39.000 0.519 0.000 1.110 24 F HN 0.727 nan 8.300 nan 0.000 0.570 25 T N -0.635 114.157 114.554 0.398 0.000 2.802 25 T HA 0.051 4.397 4.350 -0.006 0.000 0.305 25 T C 0.909 175.736 174.700 0.213 0.000 1.053 25 T CA -0.679 61.576 62.100 0.259 0.000 1.058 25 T CB 0.549 69.522 68.868 0.176 0.000 0.988 25 T HN 0.560 nan 8.240 nan 0.000 0.539 26 N N -0.075 118.705 118.700 0.135 0.000 2.453 26 N HA -0.009 4.728 4.740 -0.006 0.000 0.183 26 N C 1.687 177.249 175.510 0.088 0.000 1.041 26 N CA 0.309 53.413 53.050 0.090 0.000 0.900 26 N CB -0.078 38.445 38.487 0.060 0.000 0.961 26 N HN 0.461 nan 8.380 nan 0.000 0.443 27 K N 1.429 121.884 120.400 0.091 0.000 1.991 27 K HA -0.045 4.271 4.320 -0.006 0.000 0.207 27 K C 1.378 178.012 176.600 0.057 0.000 1.045 27 K CA 1.209 57.539 56.287 0.071 0.000 0.937 27 K CB -0.063 32.479 32.500 0.071 0.000 0.720 27 K HN 0.290 nan 8.250 nan 0.000 0.438 28 E N 0.933 121.185 120.200 0.087 0.000 2.085 28 E HA -0.190 4.156 4.350 -0.006 0.000 0.194 28 E C 2.222 178.772 176.600 -0.084 0.000 0.994 28 E CA 1.094 57.528 56.400 0.057 0.000 0.801 28 E CB -0.168 29.657 29.700 0.209 0.000 0.743 28 E HN 0.227 nan 8.360 nan 0.000 0.453 29 L N 1.051 122.237 121.223 -0.062 0.000 2.083 29 L HA -0.183 4.153 4.340 -0.006 0.000 0.209 29 L C 2.509 179.169 176.870 -0.350 0.000 1.083 29 L CA 0.911 55.568 54.840 -0.305 0.000 0.752 29 L CB -0.279 41.717 42.059 -0.105 0.000 0.899 29 L HN 0.105 nan 8.230 nan 0.000 0.433 30 E N 0.026 120.229 120.200 0.004 0.000 2.106 30 E HA -0.187 4.160 4.350 -0.006 0.000 0.192 30 E C 1.765 178.389 176.600 0.041 0.000 0.984 30 E CA 0.977 57.474 56.400 0.163 0.000 0.806 30 E CB -0.203 29.573 29.700 0.127 0.000 0.750 30 E HN 0.449 nan 8.360 nan 0.000 0.458 31 D N 0.691 121.065 120.400 -0.043 0.000 2.104 31 D HA -0.139 4.497 4.640 -0.006 0.000 0.194 31 D C 2.130 178.354 176.300 -0.126 0.000 0.994 31 D CA 0.809 54.771 54.000 -0.063 0.000 0.830 31 D CB -0.329 40.433 40.800 -0.063 0.000 0.959 31 D HN 0.216 nan 8.370 nan 0.000 0.452 32 I N -0.165 120.241 120.570 -0.272 0.000 2.286 32 I HA -0.284 3.882 4.170 -0.006 0.000 0.248 32 I C 2.151 178.107 176.117 -0.269 0.000 1.115 32 I CA 0.980 62.051 61.300 -0.381 0.000 1.392 32 I CB -0.339 37.226 38.000 -0.725 0.000 1.065 32 I HN 0.072 nan 8.210 nan 0.000 0.418 33 Y N 1.093 121.319 120.300 -0.124 0.000 2.224 33 Y HA -0.230 4.316 4.550 -0.006 0.000 0.289 33 Y C 2.383 178.238 175.900 -0.075 0.000 1.146 33 Y CA 1.323 59.382 58.100 -0.068 0.000 1.182 33 Y CB -0.558 37.888 38.460 -0.024 0.000 0.983 33 Y HN 0.274 nan 8.280 nan 0.000 0.524 34 N N 0.234 118.985 118.700 0.085 0.000 2.018 34 N HA -0.219 4.517 4.740 -0.006 0.000 0.196 34 N C 1.516 177.020 175.510 -0.010 0.000 1.043 34 N CA 1.129 54.196 53.050 0.028 0.000 0.856 34 N CB -0.276 38.215 38.487 0.008 0.000 1.042 34 N HN 0.123 nan 8.380 nan 0.000 0.423 35 L N 1.050 122.247 121.223 -0.044 0.000 2.230 35 L HA -0.158 4.179 4.340 -0.006 0.000 0.217 35 L C 0.884 177.717 176.870 -0.062 0.000 1.090 35 L CA 1.470 56.273 54.840 -0.062 0.000 0.771 35 L CB -1.488 40.514 42.059 -0.096 0.000 0.892 35 L HN 0.098 nan 8.230 nan 0.000 0.438 36 S N 0.921 116.587 115.700 -0.056 0.000 3.811 36 S HA 0.047 4.513 4.470 -0.006 0.000 0.205 36 S C 1.254 175.835 174.600 -0.033 0.000 1.445 36 S CA -0.054 58.111 58.200 -0.058 0.000 1.097 36 S CB -0.623 62.541 63.200 -0.061 0.000 1.350 36 S HN 0.576 nan 8.310 nan 0.000 0.471 37 N N 0.848 119.529 118.700 -0.031 0.000 2.354 37 N HA -0.029 4.708 4.740 -0.006 0.000 0.179 37 N C 0.307 175.804 175.510 -0.022 0.000 1.021 37 N CA 0.450 53.487 53.050 -0.022 0.000 0.887 37 N CB -0.190 38.285 38.487 -0.019 0.000 0.974 37 N HN 0.060 nan 8.380 nan 0.000 0.437 38 K N 0.394 120.778 120.400 -0.026 0.000 2.339 38 K HA -0.014 4.302 4.320 -0.006 0.000 0.260 38 K C 1.062 177.650 176.600 -0.020 0.000 0.989 38 K CA 0.197 56.471 56.287 -0.023 0.000 0.888 38 K CB 0.263 32.748 32.500 -0.026 0.000 0.983 38 K HN 0.068 nan 8.250 nan 0.000 0.515 39 E N 0.902 121.092 120.200 -0.017 0.000 2.250 39 E HA -0.087 4.259 4.350 -0.006 0.000 0.192 39 E C 1.053 177.645 176.600 -0.014 0.000 0.986 39 E CA 0.803 57.195 56.400 -0.014 0.000 0.849 39 E CB 0.209 29.902 29.700 -0.012 0.000 0.797 39 E HN 0.579 nan 8.360 nan 0.000 0.482 40 E N -0.365 119.826 120.200 -0.016 0.000 2.112 40 E HA -0.110 4.237 4.350 -0.006 0.000 0.190 40 E C 1.567 178.157 176.600 -0.017 0.000 0.979 40 E CA 1.475 57.867 56.400 -0.014 0.000 0.814 40 E CB -0.977 28.714 29.700 -0.014 0.000 0.762 40 E HN 0.259 nan 8.360 nan 0.000 0.460 41 T N -1.212 113.327 114.554 -0.024 0.000 3.496 41 T HA 0.152 4.498 4.350 -0.006 0.000 0.253 41 T C 1.265 175.950 174.700 -0.026 0.000 1.134 41 T CA 0.312 62.393 62.100 -0.033 0.000 0.993 41 T CB 0.095 68.934 68.868 -0.049 0.000 1.018 41 T HN -0.110 nan 8.240 nan 0.000 0.571 42 K N 1.432 121.823 120.400 -0.016 0.000 2.214 42 K HA 0.227 4.543 4.320 -0.006 0.000 0.201 42 K C 2.139 178.736 176.600 -0.005 0.000 1.049 42 K CA 0.688 56.968 56.287 -0.012 0.000 0.978 42 K CB -0.022 32.471 32.500 -0.013 0.000 0.842 42 K HN 0.512 nan 8.250 nan 0.000 0.474 43 E N -0.200 120.000 120.200 -0.001 0.000 2.358 43 E HA -0.063 4.283 4.350 -0.006 0.000 0.195 43 E C 1.149 177.760 176.600 0.019 0.000 1.010 43 E CA 0.582 56.985 56.400 0.006 0.000 0.856 43 E CB 0.347 30.050 29.700 0.005 0.000 0.795 43 E HN 0.016 nan 8.360 nan 0.000 0.504 44 V N 1.522 121.447 119.914 0.019 0.000 2.535 44 V HA -0.151 3.966 4.120 -0.006 0.000 0.246 44 V C 2.252 178.389 176.094 0.071 0.000 1.045 44 V CA 0.840 63.162 62.300 0.037 0.000 1.058 44 V CB -0.234 31.597 31.823 0.014 0.000 0.689 44 V HN 0.449 nan 8.190 nan 0.000 0.461 45 L N 0.366 121.615 121.223 0.043 0.000 2.265 45 L HA -0.141 4.195 4.340 -0.006 0.000 0.215 45 L C 2.224 179.148 176.870 0.089 0.000 1.117 45 L CA 1.930 56.817 54.840 0.078 0.000 0.782 45 L CB -0.769 41.305 42.059 0.024 0.000 0.914 45 L HN 0.359 nan 8.230 nan 0.000 0.441 46 K N -0.770 119.656 120.400 0.043 0.000 2.031 46 K HA -0.153 4.164 4.320 -0.006 0.000 0.205 46 K C 2.054 178.682 176.600 0.046 0.000 1.049 46 K CA 0.953 57.248 56.287 0.012 0.000 0.939 46 K CB 0.057 32.558 32.500 0.003 0.000 0.717 46 K HN 0.194 nan 8.250 nan 0.000 0.438 47 L N 0.084 121.357 121.223 0.082 0.000 2.056 47 L HA -0.140 4.196 4.340 -0.006 0.000 0.207 47 L C 2.117 179.078 176.870 0.152 0.000 1.078 47 L CA 1.456 56.354 54.840 0.097 0.000 0.749 47 L CB -0.648 41.467 42.059 0.093 0.000 0.901 47 L HN 0.113 nan 8.230 nan 0.000 0.433 48 F N 0.685 120.665 119.950 0.049 0.000 2.095 48 F HA -0.299 4.224 4.527 -0.006 0.000 0.298 48 F C 2.581 178.465 175.800 0.141 0.000 1.104 48 F CA 1.958 60.014 58.000 0.094 0.000 1.232 48 F CB -0.174 38.886 39.000 0.100 0.000 0.987 48 F HN -0.044 nan 8.300 nan 0.000 0.475 49 K N -0.178 120.333 120.400 0.185 0.000 2.103 49 K HA -0.179 4.138 4.320 -0.006 0.000 0.207 49 K C 1.888 178.474 176.600 -0.024 0.000 1.048 49 K CA 1.460 57.736 56.287 -0.018 0.000 0.930 49 K CB -0.304 32.018 32.500 -0.296 0.000 0.716 49 K HN 0.251 nan 8.250 nan 0.000 0.444 50 L N 0.879 122.103 121.223 0.003 0.000 2.027 50 L HA -0.112 4.224 4.340 -0.006 0.000 0.206 50 L C 2.193 179.089 176.870 0.043 0.000 1.074 50 L CA 1.645 56.500 54.840 0.024 0.000 0.745 50 L CB -0.722 41.358 42.059 0.034 0.000 0.898 50 L HN 0.068 nan 8.230 nan 0.000 0.433 51 K N -0.176 120.235 120.400 0.018 0.000 2.032 51 K HA -0.111 4.206 4.320 -0.006 0.000 0.209 51 K C 1.934 178.565 176.600 0.052 0.000 1.048 51 K CA 1.699 58.002 56.287 0.027 0.000 0.927 51 K CB -0.694 31.799 32.500 -0.012 0.000 0.712 51 K HN 0.130 nan 8.250 nan 0.000 0.441 52 V N 1.868 121.741 119.914 -0.068 0.000 2.568 52 V HA -0.246 3.870 4.120 -0.006 0.000 0.253 52 V C 2.214 178.474 176.094 0.276 0.000 1.072 52 V CA 1.933 64.256 62.300 0.038 0.000 1.084 52 V CB -0.648 31.145 31.823 -0.051 0.000 0.676 52 V HN 0.387 nan 8.190 nan 0.000 0.469 53 N N 0.063 118.877 118.700 0.190 0.000 2.109 53 N HA -0.176 4.561 4.740 -0.006 0.000 0.188 53 N C 2.023 177.712 175.510 0.298 0.000 1.034 53 N CA 1.632 54.812 53.050 0.216 0.000 0.846 53 N CB -0.185 38.375 38.487 0.121 0.000 1.010 53 N HN 0.666 nan 8.380 nan 0.000 0.425 54 Q N -0.113 119.830 119.800 0.238 0.000 2.135 54 Q HA -0.172 4.164 4.340 -0.006 0.000 0.204 54 Q C 1.969 178.157 176.000 0.313 0.000 0.981 54 Q CA 1.209 57.156 55.803 0.240 0.000 0.856 54 Q CB -0.251 28.593 28.738 0.178 0.000 0.902 54 Q HN 0.323 nan 8.270 nan 0.000 0.425 55 F N -0.105 119.949 119.950 0.172 0.000 2.075 55 F HA -0.250 4.273 4.527 -0.006 0.000 0.297 55 F C 1.641 177.582 175.800 0.234 0.000 1.113 55 F CA 1.609 59.679 58.000 0.116 0.000 1.218 55 F CB -0.314 38.693 39.000 0.013 0.000 0.984 55 F HN 0.107 nan 8.300 nan 0.000 0.472 56 Y N 0.406 121.016 120.300 0.517 0.000 2.128 56 Y HA -0.226 4.320 4.550 -0.006 0.000 0.284 56 Y C 2.733 178.986 175.900 0.588 0.000 1.154 56 Y CA 1.933 60.417 58.100 0.639 0.000 1.149 56 Y CB -0.856 37.973 38.460 0.615 0.000 0.976 56 Y HN -0.030 nan 8.280 nan 0.000 0.505 57 R N -1.008 119.821 120.500 0.548 0.000 2.097 57 R HA -0.256 4.081 4.340 -0.006 0.000 0.236 57 R C 2.110 178.605 176.300 0.326 0.000 1.135 57 R CA 2.133 58.464 56.100 0.386 0.000 0.934 57 R CB -0.630 29.833 30.300 0.272 0.000 0.846 57 R HN 0.418 nan 8.270 nan 0.000 0.431 58 H N -0.654 118.506 119.070 0.151 0.000 2.319 58 H HA -0.141 4.411 4.556 -0.006 0.000 0.297 58 H C 1.833 177.175 175.328 0.023 0.000 1.097 58 H CA 2.147 58.215 56.048 0.033 0.000 1.285 58 H CB -0.083 29.607 29.762 -0.120 0.000 1.368 58 H HN 0.396 nan 8.280 nan 0.000 0.495 59 A N -0.123 122.766 122.820 0.116 0.000 1.858 59 A HA -0.156 4.161 4.320 -0.006 0.000 0.216 59 A C 2.127 179.888 177.584 0.296 0.000 1.190 59 A CA 1.629 53.705 52.037 0.066 0.000 0.617 59 A CB -1.036 17.877 19.000 -0.145 0.000 0.827 59 A HN 0.456 nan 8.150 nan 0.000 0.443 60 F N 0.447 120.649 119.950 0.419 0.000 2.365 60 F HA 0.039 4.563 4.527 -0.006 0.000 0.300 60 F C 2.561 178.483 175.800 0.203 0.000 1.090 60 F CA 0.704 58.897 58.000 0.321 0.000 1.408 60 F CB -0.585 38.577 39.000 0.271 0.000 1.060 60 F HN 0.295 nan 8.300 nan 0.000 0.534 61 G N 0.750 109.744 108.800 0.322 0.000 2.446 61 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.217 61 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.217 61 G C 1.750 176.792 174.900 0.237 0.000 1.168 61 G CA 1.116 46.341 45.100 0.208 0.000 0.771 61 G HN 0.365 nan 8.290 nan 0.000 0.551 62 I N 0.625 121.350 120.570 0.258 0.000 2.264 62 I HA -0.156 4.010 4.170 -0.006 0.000 0.248 62 I C 2.494 178.801 176.117 0.316 0.000 1.111 62 I CA 0.586 62.087 61.300 0.334 0.000 1.382 62 I CB -0.203 37.959 38.000 0.270 0.000 1.060 62 I HN 0.018 nan 8.210 nan 0.000 0.418 63 V N 1.393 121.441 119.914 0.224 0.000 3.305 63 V HA -0.154 3.962 4.120 -0.006 0.000 0.269 63 V C 1.238 177.348 176.094 0.026 0.000 1.157 63 V CA 1.755 64.126 62.300 0.117 0.000 1.157 63 V CB -1.340 30.408 31.823 -0.125 0.000 0.772 63 V HN 0.701 nan 8.190 nan 0.000 0.498 64 N N -1.831 116.914 118.700 0.075 0.000 2.305 64 N HA 0.112 4.849 4.740 -0.006 0.000 0.248 64 N C 0.346 175.851 175.510 -0.008 0.000 1.290 64 N CA 0.236 53.297 53.050 0.018 0.000 0.873 64 N CB 0.659 39.185 38.487 0.064 0.000 1.261 64 N HN 0.269 nan 8.380 nan 0.000 0.504 65 D N -1.108 119.282 120.400 -0.016 0.000 2.480 65 D HA 0.135 4.771 4.640 -0.006 0.000 0.276 65 D C -0.783 175.211 176.300 -0.510 0.000 1.294 65 D CA 0.054 53.961 54.000 -0.156 0.000 0.829 65 D CB 0.434 41.207 40.800 -0.046 0.000 1.242 65 D HN 0.264 nan 8.370 nan 0.000 0.513 66 Y N 0.032 120.353 120.300 0.035 0.000 2.888 66 Y HA 0.192 4.739 4.550 -0.006 0.000 0.260 66 Y C 1.402 177.205 175.900 -0.162 0.000 1.113 66 Y CA -0.444 57.675 58.100 0.032 0.000 1.237 66 Y CB -0.192 38.322 38.460 0.090 0.000 1.307 66 Y HN -0.016 nan 8.280 nan 0.000 0.580 67 N N -0.116 118.383 118.700 -0.335 0.000 2.519 67 N HA -0.091 4.646 4.740 -0.006 0.000 0.186 67 N C 1.699 176.965 175.510 -0.407 0.000 1.062 67 N CA 1.243 53.755 53.050 -0.895 0.000 0.910 67 N CB -0.174 37.902 38.487 -0.684 0.000 0.958 67 N HN 0.469 nan 8.380 nan 0.000 0.445 68 G N 0.277 109.007 108.800 -0.117 0.000 2.623 68 G HA2 0.026 3.982 3.960 -0.006 0.000 0.214 68 G HA3 0.026 3.982 3.960 -0.006 0.000 0.214 68 G C 0.437 175.429 174.900 0.153 0.000 1.138 68 G CA -0.174 44.932 45.100 0.010 0.000 0.794 68 G HN 0.304 nan 8.290 nan 0.000 0.535 69 L N 1.596 122.951 121.223 0.220 0.000 2.278 69 L HA 0.372 4.708 4.340 -0.006 0.000 0.287 69 L C 1.388 178.437 176.870 0.298 0.000 1.072 69 L CA -0.530 54.505 54.840 0.326 0.000 0.819 69 L CB 0.827 43.104 42.059 0.364 0.000 1.176 69 L HN 0.008 nan 8.230 nan 0.000 0.435 70 L N 2.836 124.180 121.223 0.202 0.000 1.997 70 L HA -0.223 4.113 4.340 -0.006 0.000 0.216 70 L C 1.299 178.204 176.870 0.058 0.000 1.074 70 L CA 1.734 56.654 54.840 0.133 0.000 0.763 70 L CB 0.154 42.229 42.059 0.027 0.000 0.890 70 L HN 0.805 nan 8.230 nan 0.000 0.434 71 E N -0.967 119.162 120.200 -0.119 0.000 2.505 71 E HA -0.188 4.159 4.350 -0.006 0.000 0.197 71 E C 1.303 177.887 176.600 -0.027 0.000 1.111 71 E CA 0.385 56.628 56.400 -0.262 0.000 0.887 71 E CB -0.285 28.863 29.700 -0.920 0.000 0.913 71 E HN 0.706 nan 8.360 nan 0.000 0.517 72 Y N -0.134 120.169 120.300 0.006 0.000 2.220 72 Y HA -0.041 4.505 4.550 -0.006 0.000 0.291 72 Y C 1.523 177.471 175.900 0.080 0.000 1.129 72 Y CA 1.000 59.145 58.100 0.076 0.000 1.161 72 Y CB -0.272 38.253 38.460 0.109 0.000 0.997 72 Y HN -0.166 nan 8.280 nan 0.000 0.522 73 K N 0.706 120.507 120.400 -0.998 0.000 2.063 73 K HA -0.175 4.141 4.320 -0.006 0.000 0.208 73 K C 2.003 178.477 176.600 -0.210 0.000 1.048 73 K CA 1.930 57.788 56.287 -0.715 0.000 0.928 73 K CB -0.209 31.891 32.500 -0.666 0.000 0.713 73 K HN 0.503 nan 8.250 nan 0.000 0.442 74 E N 0.779 120.887 120.200 -0.154 0.000 2.033 74 E HA -0.226 4.120 4.350 -0.006 0.000 0.199 74 E C 2.076 178.686 176.600 0.017 0.000 1.011 74 E CA 1.520 57.890 56.400 -0.049 0.000 0.815 74 E CB -0.239 29.441 29.700 -0.034 0.000 0.755 74 E HN 0.267 nan 8.360 nan 0.000 0.451 75 I N 0.407 121.014 120.570 0.062 0.000 2.151 75 I HA -0.289 3.877 4.170 -0.006 0.000 0.243 75 I C 2.379 178.540 176.117 0.075 0.000 1.080 75 I CA 1.110 62.463 61.300 0.087 0.000 1.339 75 I CB -0.341 37.741 38.000 0.136 0.000 1.039 75 I HN 0.087 nan 8.210 nan 0.000 0.409 76 F N 2.406 122.330 119.950 -0.043 0.000 2.069 76 F HA -0.276 4.247 4.527 -0.006 0.000 0.298 76 F C 2.397 178.206 175.800 0.016 0.000 1.113 76 F CA 1.899 59.877 58.000 -0.037 0.000 1.214 76 F CB -0.448 38.496 39.000 -0.093 0.000 0.978 76 F HN 0.081 nan 8.300 nan 0.000 0.474 77 N N -0.056 118.701 118.700 0.095 0.000 2.166 77 N HA -0.191 4.545 4.740 -0.006 0.000 0.186 77 N C 1.950 177.438 175.510 -0.036 0.000 1.019 77 N CA 1.298 54.356 53.050 0.013 0.000 0.856 77 N CB -0.483 38.021 38.487 0.028 0.000 0.993 77 N HN 0.280 nan 8.380 nan 0.000 0.426 78 M N 0.568 120.147 119.600 -0.036 0.000 2.117 78 M HA 0.002 4.478 4.480 -0.006 0.000 0.262 78 M C 1.955 178.206 176.300 -0.081 0.000 1.065 78 M CA 1.132 56.404 55.300 -0.046 0.000 1.114 78 M CB -0.666 31.915 32.600 -0.033 0.000 1.361 78 M HN 0.170 nan 8.290 nan 0.000 0.408 79 M N -1.545 117.974 119.600 -0.135 0.000 2.080 79 M HA -0.251 4.225 4.480 -0.006 0.000 0.260 79 M C 1.930 178.095 176.300 -0.226 0.000 1.068 79 M CA 1.753 56.942 55.300 -0.186 0.000 1.109 79 M CB -0.499 31.854 32.600 -0.411 0.000 1.342 79 M HN 0.080 nan 8.290 nan 0.000 0.405 80 F N -0.509 119.276 119.950 -0.274 0.000 2.367 80 F HA -0.118 4.406 4.527 -0.006 0.000 0.298 80 F C 2.092 177.760 175.800 -0.220 0.000 1.094 80 F CA 0.586 58.410 58.000 -0.294 0.000 1.409 80 F CB -0.302 38.422 39.000 -0.461 0.000 1.064 80 F HN 0.101 nan 8.300 nan 0.000 0.528 81 L N 0.900 122.094 121.223 -0.049 0.000 2.005 81 L HA -0.185 4.151 4.340 -0.006 0.000 0.207 81 L C 1.995 178.827 176.870 -0.064 0.000 1.072 81 L CA 2.042 56.857 54.840 -0.042 0.000 0.744 81 L CB -0.893 41.146 42.059 -0.033 0.000 0.895 81 L HN 0.120 nan 8.230 nan 0.000 0.433 82 K N -0.448 119.902 120.400 -0.084 0.000 2.147 82 K HA -0.164 4.152 4.320 -0.006 0.000 0.205 82 K C 2.011 178.511 176.600 -0.166 0.000 1.049 82 K CA 0.799 57.032 56.287 -0.091 0.000 0.936 82 K CB -0.098 32.362 32.500 -0.067 0.000 0.722 82 K HN 0.308 nan 8.250 nan 0.000 0.446 83 L N 1.338 122.385 121.223 -0.294 0.000 2.027 83 L HA -0.162 4.174 4.340 -0.006 0.000 0.206 83 L C 2.463 179.059 176.870 -0.457 0.000 1.074 83 L CA 2.103 56.595 54.840 -0.580 0.000 0.745 83 L CB -1.049 40.418 42.059 -0.986 0.000 0.898 83 L HN 0.215 nan 8.230 nan 0.000 0.433 84 S N -0.567 115.047 115.700 -0.144 0.000 2.387 84 S HA -0.179 4.287 4.470 -0.006 0.000 0.230 84 S C 1.977 176.621 174.600 0.072 0.000 1.035 84 S CA 1.788 60.080 58.200 0.153 0.000 1.014 84 S CB -0.969 62.377 63.200 0.243 0.000 0.836 84 S HN 0.294 nan 8.310 nan 0.000 0.466 85 V N 1.405 121.321 119.914 0.003 0.000 2.358 85 V HA -0.100 4.016 4.120 -0.006 0.000 0.246 85 V C 2.695 178.805 176.094 0.028 0.000 1.047 85 V CA 1.651 63.962 62.300 0.018 0.000 1.035 85 V CB -0.705 31.115 31.823 -0.005 0.000 0.658 85 V HN 0.506 nan 8.190 nan 0.000 0.452 86 V N -0.776 119.131 119.914 -0.011 0.000 2.515 86 V HA -0.196 3.920 4.120 -0.006 0.000 0.250 86 V C 2.261 178.487 176.094 0.220 0.000 1.058 86 V CA 1.702 64.039 62.300 0.061 0.000 1.064 86 V CB -0.736 31.098 31.823 0.019 0.000 0.675 86 V HN 0.416 nan 8.190 nan 0.000 0.461 87 F N 0.769 120.687 119.950 -0.054 0.000 2.234 87 F HA -0.091 4.432 4.527 -0.006 0.000 0.299 87 F C 2.330 178.073 175.800 -0.095 0.000 1.087 87 F CA 0.797 58.728 58.000 -0.114 0.000 1.340 87 F CB -0.975 37.842 39.000 -0.304 0.000 1.031 87 F HN 0.303 nan 8.300 nan 0.000 0.500 88 D N -0.559 119.924 120.400 0.138 0.000 2.104 88 D HA -0.149 4.487 4.640 -0.006 0.000 0.194 88 D C 2.172 178.486 176.300 0.023 0.000 0.994 88 D CA 1.904 55.941 54.000 0.062 0.000 0.830 88 D CB -0.604 40.231 40.800 0.057 0.000 0.959 88 D HN 0.207 nan 8.370 nan 0.000 0.452 89 T N 0.982 115.554 114.554 0.030 0.000 2.595 89 T HA -0.213 4.133 4.350 -0.006 0.000 0.264 89 T C 1.935 176.612 174.700 -0.039 0.000 1.058 89 T CA 1.571 63.670 62.100 -0.000 0.000 1.166 89 T CB -0.354 68.520 68.868 0.010 0.000 0.863 89 T HN 0.023 nan 8.240 nan 0.000 0.415 90 Q N 1.044 120.814 119.800 -0.049 0.000 2.096 90 Q HA -0.152 4.184 4.340 -0.006 0.000 0.208 90 Q C 2.305 178.204 176.000 -0.167 0.000 0.993 90 Q CA 1.799 57.502 55.803 -0.165 0.000 0.862 90 Q CB -0.263 28.338 28.738 -0.229 0.000 0.915 90 Q HN 0.411 nan 8.270 nan 0.000 0.416 91 R N 0.047 120.469 120.500 -0.130 0.000 2.103 91 R HA -0.154 4.182 4.340 -0.006 0.000 0.242 91 R C 1.368 177.614 176.300 -0.090 0.000 1.142 91 R CA 1.912 57.939 56.100 -0.121 0.000 0.960 91 R CB -0.261 29.988 30.300 -0.087 0.000 0.858 91 R HN 0.314 nan 8.270 nan 0.000 0.439 92 K N -0.388 119.972 120.400 -0.067 0.000 2.576 92 K HA 0.154 4.470 4.320 -0.006 0.000 0.209 92 K C -0.173 176.393 176.600 -0.057 0.000 1.049 92 K CA 0.106 56.361 56.287 -0.053 0.000 1.140 92 K CB 0.946 33.426 32.500 -0.034 0.000 0.871 92 K HN -0.072 nan 8.250 nan 0.000 0.479 93 E N 0.004 120.156 120.200 -0.080 0.000 2.749 93 E HA 0.106 4.452 4.350 -0.006 0.000 0.157 93 E C 0.618 177.149 176.600 -0.115 0.000 0.887 93 E CA 0.233 56.584 56.400 -0.081 0.000 1.369 93 E CB 0.748 30.405 29.700 -0.072 0.000 1.005 93 E HN 0.339 nan 8.360 nan 0.000 0.469 94 A N 1.095 123.836 122.820 -0.133 0.000 2.159 94 A HA -0.199 4.118 4.320 -0.006 0.000 0.222 94 A C 1.551 179.050 177.584 -0.140 0.000 1.163 94 A CA 1.446 53.383 52.037 -0.167 0.000 0.664 94 A CB -0.215 18.700 19.000 -0.141 0.000 0.803 94 A HN 0.097 nan 8.150 nan 0.000 0.470 95 N N -0.937 117.702 118.700 -0.102 0.000 2.171 95 N HA -0.006 4.730 4.740 -0.006 0.000 0.212 95 N C -0.170 175.299 175.510 -0.069 0.000 1.184 95 N CA -0.102 52.901 53.050 -0.078 0.000 0.888 95 N CB 0.082 38.535 38.487 -0.057 0.000 1.038 95 N HN 0.373 nan 8.380 nan 0.000 0.517 96 N N 2.520 121.174 118.700 -0.076 0.000 2.605 96 N HA -0.010 4.727 4.740 -0.006 0.000 0.258 96 N C 1.305 176.778 175.510 -0.061 0.000 1.156 96 N CA 0.001 53.015 53.050 -0.059 0.000 1.008 96 N CB 0.720 39.175 38.487 -0.055 0.000 1.354 96 N HN -0.109 nan 8.380 nan 0.000 0.509 97 V N 3.679 123.564 119.914 -0.048 0.000 2.282 97 V HA -0.212 3.904 4.120 -0.006 0.000 0.249 97 V C 1.805 177.884 176.094 -0.025 0.000 1.057 97 V CA 1.872 64.150 62.300 -0.038 0.000 1.032 97 V CB -0.183 31.625 31.823 -0.024 0.000 0.645 97 V HN 0.526 nan 8.190 nan 0.000 0.447 98 E N -0.250 119.939 120.200 -0.019 0.000 2.204 98 E HA -0.240 4.107 4.350 -0.006 0.000 0.195 98 E C 2.124 178.718 176.600 -0.010 0.000 0.990 98 E CA 1.732 58.126 56.400 -0.010 0.000 0.821 98 E CB -0.280 29.415 29.700 -0.009 0.000 0.750 98 E HN 0.840 nan 8.360 nan 0.000 0.477 99 Q N 0.566 120.353 119.800 -0.023 0.000 2.137 99 Q HA 0.003 4.339 4.340 -0.006 0.000 0.198 99 Q C 2.088 178.074 176.000 -0.024 0.000 0.960 99 Q CA 0.974 56.763 55.803 -0.024 0.000 0.847 99 Q CB -0.227 28.487 28.738 -0.040 0.000 0.915 99 Q HN 0.284 nan 8.270 nan 0.000 0.448 100 I N 0.379 120.917 120.570 -0.052 0.000 2.179 100 I HA -0.307 3.859 4.170 -0.006 0.000 0.242 100 I C 2.163 178.307 176.117 0.045 0.000 1.088 100 I CA 1.415 62.675 61.300 -0.066 0.000 1.357 100 I CB -0.360 37.565 38.000 -0.125 0.000 1.051 100 I HN 0.202 nan 8.210 nan 0.000 0.409 101 K N 0.740 121.161 120.400 0.035 0.000 2.044 101 K HA -0.203 4.114 4.320 -0.006 0.000 0.210 101 K C 2.262 178.899 176.600 0.062 0.000 1.049 101 K CA 1.519 57.840 56.287 0.056 0.000 0.927 101 K CB -0.268 32.252 32.500 0.032 0.000 0.713 101 K HN 0.355 nan 8.250 nan 0.000 0.443 102 R N 0.732 121.258 120.500 0.043 0.000 2.075 102 R HA -0.074 4.262 4.340 -0.006 0.000 0.232 102 R C 2.063 178.400 176.300 0.061 0.000 1.126 102 R CA 1.465 57.589 56.100 0.040 0.000 0.963 102 R CB -0.457 29.856 30.300 0.022 0.000 0.858 102 R HN 0.369 nan 8.270 nan 0.000 0.435 103 N N 0.710 119.461 118.700 0.085 0.000 2.104 103 N HA -0.149 4.587 4.740 -0.006 0.000 0.190 103 N C 1.872 177.481 175.510 0.165 0.000 1.024 103 N CA 1.024 54.156 53.050 0.137 0.000 0.853 103 N CB -0.128 38.479 38.487 0.199 0.000 1.008 103 N HN 0.165 nan 8.380 nan 0.000 0.424 104 I N 1.046 121.732 120.570 0.194 0.000 2.286 104 I HA -0.246 3.920 4.170 -0.006 0.000 0.248 104 I C 2.429 178.599 176.117 0.088 0.000 1.115 104 I CA 0.685 62.080 61.300 0.158 0.000 1.392 104 I CB -0.333 37.768 38.000 0.168 0.000 1.065 104 I HN 0.185 nan 8.210 nan 0.000 0.418 105 A N 0.877 123.740 122.820 0.071 0.000 1.929 105 A HA -0.112 4.205 4.320 -0.006 0.000 0.216 105 A C 2.291 179.895 177.584 0.033 0.000 1.176 105 A CA 1.136 53.199 52.037 0.043 0.000 0.628 105 A CB -0.584 18.436 19.000 0.034 0.000 0.816 105 A HN 0.348 nan 8.150 nan 0.000 0.444 106 I N -0.811 119.782 120.570 0.038 0.000 2.252 106 I HA -0.224 3.942 4.170 -0.006 0.000 0.245 106 I C 2.196 178.327 176.117 0.024 0.000 1.102 106 I CA 0.916 62.229 61.300 0.022 0.000 1.385 106 I CB -0.270 37.742 38.000 0.020 0.000 1.064 106 I HN 0.239 nan 8.210 nan 0.000 0.414 107 L N 0.465 121.708 121.223 0.035 0.000 2.083 107 L HA -0.248 4.088 4.340 -0.006 0.000 0.209 107 L C 1.943 178.870 176.870 0.096 0.000 1.083 107 L CA 1.813 56.695 54.840 0.071 0.000 0.752 107 L CB -0.750 41.326 42.059 0.029 0.000 0.899 107 L HN 0.161 nan 8.230 nan 0.000 0.433 108 D N -0.648 119.776 120.400 0.041 0.000 2.144 108 D HA -0.156 4.481 4.640 -0.006 0.000 0.199 108 D C 2.155 178.434 176.300 -0.035 0.000 0.984 108 D CA 0.933 54.931 54.000 -0.004 0.000 0.834 108 D CB 0.077 40.881 40.800 0.006 0.000 0.955 108 D HN 0.418 nan 8.370 nan 0.000 0.465 109 E N -0.198 119.992 120.200 -0.016 0.000 2.152 109 E HA -0.064 4.282 4.350 -0.006 0.000 0.192 109 E C 2.208 178.780 176.600 -0.046 0.000 0.983 109 E CA 0.369 56.750 56.400 -0.031 0.000 0.818 109 E CB 0.104 29.793 29.700 -0.019 0.000 0.758 109 E HN 0.349 nan 8.360 nan 0.000 0.467 110 I N 0.881 121.439 120.570 -0.020 0.000 2.202 110 I HA -0.277 3.889 4.170 -0.006 0.000 0.242 110 I C 2.497 178.535 176.117 -0.132 0.000 1.091 110 I CA 1.141 62.426 61.300 -0.025 0.000 1.368 110 I CB -0.233 37.835 38.000 0.112 0.000 1.058 110 I HN 0.141 nan 8.210 nan 0.000 0.410 111 M N 0.388 119.860 119.600 -0.214 0.000 2.159 111 M HA -0.153 4.324 4.480 -0.006 0.000 0.263 111 M C 2.558 178.687 176.300 -0.284 0.000 1.063 111 M CA 1.793 56.831 55.300 -0.436 0.000 1.110 111 M CB -0.541 31.636 32.600 -0.704 0.000 1.374 111 M HN 0.291 nan 8.290 nan 0.000 0.411 112 A N 0.476 123.189 122.820 -0.179 0.000 1.933 112 A HA -0.196 4.120 4.320 -0.006 0.000 0.218 112 A C 2.147 179.673 177.584 -0.096 0.000 1.175 112 A CA 1.949 53.919 52.037 -0.110 0.000 0.628 112 A CB -0.463 18.490 19.000 -0.077 0.000 0.814 112 A HN 0.306 nan 8.150 nan 0.000 0.444 113 K N 0.117 120.456 120.400 -0.102 0.000 2.116 113 K HA 0.181 4.498 4.320 -0.006 0.000 0.203 113 K C 1.973 178.514 176.600 -0.099 0.000 1.052 113 K CA 1.393 57.622 56.287 -0.096 0.000 0.952 113 K CB -0.596 31.852 32.500 -0.088 0.000 0.729 113 K HN 0.274 nan 8.250 nan 0.000 0.446 114 A N 1.104 123.860 122.820 -0.107 0.000 1.883 114 A HA -0.180 4.136 4.320 -0.006 0.000 0.217 114 A C 1.692 179.235 177.584 -0.068 0.000 1.186 114 A CA 2.146 54.133 52.037 -0.084 0.000 0.624 114 A CB -0.825 18.108 19.000 -0.112 0.000 0.822 114 A HN 0.418 nan 8.150 nan 0.000 0.444 115 D N -0.560 119.804 120.400 -0.059 0.000 2.144 115 D HA -0.151 4.486 4.640 -0.006 0.000 0.199 115 D C 1.787 178.034 176.300 -0.088 0.000 0.984 115 D CA 1.497 55.464 54.000 -0.054 0.000 0.834 115 D CB -0.486 40.311 40.800 -0.005 0.000 0.955 115 D HN 0.642 nan 8.370 nan 0.000 0.465 116 N N 0.609 119.254 118.700 -0.090 0.000 2.084 116 N HA -0.160 4.576 4.740 -0.006 0.000 0.190 116 N C 1.122 176.549 175.510 -0.138 0.000 1.030 116 N CA 1.582 54.570 53.050 -0.103 0.000 0.849 116 N CB 0.020 38.441 38.487 -0.110 0.000 1.012 116 N HN -0.105 nan 8.380 nan 0.000 0.423 117 D N -0.156 120.148 120.400 -0.160 0.000 2.097 117 D HA -0.124 4.512 4.640 -0.006 0.000 0.195 117 D C 1.873 178.064 176.300 -0.183 0.000 0.989 117 D CA 0.616 54.467 54.000 -0.248 0.000 0.827 117 D CB -0.483 40.251 40.800 -0.111 0.000 0.966 117 D HN 0.212 nan 8.370 nan 0.000 0.456 118 L N 0.601 121.776 121.223 -0.080 0.000 2.079 118 L HA -0.154 4.182 4.340 -0.006 0.000 0.210 118 L C 2.301 179.101 176.870 -0.116 0.000 1.081 118 L CA 1.477 56.259 54.840 -0.096 0.000 0.752 118 L CB -0.532 41.355 42.059 -0.287 0.000 0.896 118 L HN -0.084 nan 8.230 nan 0.000 0.433 119 S N -2.240 113.382 115.700 -0.130 0.000 2.377 119 S HA -0.181 4.285 4.470 -0.006 0.000 0.223 119 S C 1.834 176.368 174.600 -0.111 0.000 1.030 119 S CA 0.906 59.039 58.200 -0.112 0.000 0.970 119 S CB -0.504 62.641 63.200 -0.092 0.000 0.830 119 S HN 0.512 nan 8.310 nan 0.000 0.473 120 Y N 1.884 122.017 120.300 -0.278 0.000 2.081 120 Y HA -0.252 4.295 4.550 -0.006 0.000 0.280 120 Y C 1.776 177.510 175.900 -0.277 0.000 1.163 120 Y CA 1.568 59.466 58.100 -0.335 0.000 1.135 120 Y CB -0.728 37.410 38.460 -0.537 0.000 0.970 120 Y HN 0.257 nan 8.280 nan 0.000 0.498 121 F N -0.183 119.718 119.950 -0.080 0.000 2.075 121 F HA -0.251 4.272 4.527 -0.006 0.000 0.297 121 F C 2.444 178.049 175.800 -0.324 0.000 1.113 121 F CA 1.315 59.191 58.000 -0.207 0.000 1.218 121 F CB -0.501 38.468 39.000 -0.053 0.000 0.984 121 F HN 0.006 nan 8.300 nan 0.000 0.472 122 I N 0.042 120.591 120.570 -0.034 0.000 2.335 122 I HA -0.306 3.860 4.170 -0.006 0.000 0.251 122 I C 2.396 178.424 176.117 -0.147 0.000 1.129 122 I CA 1.746 62.991 61.300 -0.091 0.000 1.402 122 I CB -0.562 37.448 38.000 0.018 0.000 1.069 122 I HN 0.210 nan 8.210 nan 0.000 0.424 123 S N -0.587 115.002 115.700 -0.185 0.000 2.528 123 S HA -0.012 4.454 4.470 -0.006 0.000 0.219 123 S C 1.741 176.193 174.600 -0.247 0.000 0.985 123 S CA 0.031 58.126 58.200 -0.176 0.000 0.914 123 S CB 0.095 63.202 63.200 -0.155 0.000 0.776 123 S HN 0.347 nan 8.310 nan 0.000 0.526 124 Q N 1.353 120.934 119.800 -0.365 0.000 2.424 124 Q HA 0.245 4.581 4.340 -0.006 0.000 0.204 124 Q C 0.281 176.129 176.000 -0.253 0.000 0.933 124 Q CA 0.567 56.155 55.803 -0.358 0.000 0.929 124 Q CB -0.450 27.995 28.738 -0.488 0.000 1.037 124 Q HN 0.652 nan 8.270 nan 0.000 0.511 125 N N 0.243 118.746 118.700 -0.328 0.000 2.320 125 N HA 0.057 4.793 4.740 -0.006 0.000 0.237 125 N C -0.121 175.339 175.510 -0.083 0.000 1.129 125 N CA -0.068 52.755 53.050 -0.379 0.000 0.854 125 N CB 0.444 38.205 38.487 -1.209 0.000 1.083 125 N HN 0.063 nan 8.380 nan 0.000 0.504 126 K N -0.546 119.835 120.400 -0.032 0.000 11.017 126 K HA -0.317 3.999 4.320 -0.006 0.000 0.514 126 K C 0.019 176.696 176.600 0.129 0.000 0.416 126 K CA 2.022 58.340 56.287 0.052 0.000 1.853 126 K CB -1.009 31.525 32.500 0.056 0.000 0.797 126 K HN 0.306 nan 8.250 nan 0.000 1.242 127 N N 0.500 119.325 118.700 0.210 0.000 2.314 127 N HA 0.069 4.805 4.740 -0.006 0.000 0.200 127 N C 1.027 176.692 175.510 0.257 0.000 1.135 127 N CA 0.410 53.572 53.050 0.187 0.000 0.835 127 N CB 0.040 38.600 38.487 0.120 0.000 0.989 127 N HN 0.144 nan 8.380 nan 0.000 0.478 128 F N 1.739 121.721 119.950 0.053 0.000 2.186 128 F HA -0.095 4.428 4.527 -0.006 0.000 0.299 128 F C 2.666 178.539 175.800 0.121 0.000 1.090 128 F CA 0.936 58.989 58.000 0.089 0.000 1.307 128 F CB -0.249 38.799 39.000 0.080 0.000 1.019 128 F HN 0.044 nan 8.300 nan 0.000 0.489 129 Q N 0.743 120.699 119.800 0.261 0.000 2.046 129 Q HA -0.205 4.131 4.340 -0.006 0.000 0.200 129 Q C 2.239 178.360 176.000 0.202 0.000 0.975 129 Q CA 2.015 57.928 55.803 0.184 0.000 0.836 129 Q CB -0.545 28.254 28.738 0.102 0.000 0.896 129 Q HN 0.514 nan 8.270 nan 0.000 0.428 130 E N -0.402 119.885 120.200 0.145 0.000 2.049 130 E HA -0.212 4.134 4.350 -0.006 0.000 0.198 130 E C 1.961 178.614 176.600 0.088 0.000 1.007 130 E CA 1.511 57.972 56.400 0.102 0.000 0.809 130 E CB -0.256 29.486 29.700 0.070 0.000 0.749 130 E HN 0.461 nan 8.360 nan 0.000 0.450 131 L N 0.429 121.693 121.223 0.070 0.000 2.083 131 L HA -0.178 4.158 4.340 -0.006 0.000 0.209 131 L C 2.594 179.489 176.870 0.042 0.000 1.083 131 L CA 1.157 56.001 54.840 0.007 0.000 0.752 131 L CB -0.699 41.310 42.059 -0.083 0.000 0.899 131 L HN 0.480 nan 8.230 nan 0.000 0.433 132 W N 1.989 123.256 121.300 -0.055 0.000 2.354 132 W HA -0.216 4.440 4.660 -0.006 0.000 0.315 132 W C 1.964 178.456 176.519 -0.046 0.000 1.206 132 W CA 1.835 59.153 57.345 -0.045 0.000 1.290 132 W CB -0.315 29.152 29.460 0.012 0.000 1.152 132 W HN 0.261 nan 8.180 nan 0.000 0.489 133 D N 0.845 121.385 120.400 0.234 0.000 2.106 133 D HA -0.259 4.377 4.640 -0.006 0.000 0.191 133 D C 1.869 178.123 176.300 -0.077 0.000 0.997 133 D CA 2.430 56.485 54.000 0.092 0.000 0.834 133 D CB -0.675 40.200 40.800 0.125 0.000 0.956 133 D HN 0.072 nan 8.370 nan 0.000 0.448 134 K N 1.283 121.644 120.400 -0.065 0.000 2.063 134 K HA -0.078 4.239 4.320 -0.006 0.000 0.208 134 K C 1.821 178.294 176.600 -0.212 0.000 1.048 134 K CA 1.716 57.929 56.287 -0.123 0.000 0.928 134 K CB -0.660 31.784 32.500 -0.094 0.000 0.713 134 K HN 0.053 nan 8.250 nan 0.000 0.442 135 A N 0.025 122.698 122.820 -0.244 0.000 1.930 135 A HA -0.070 4.246 4.320 -0.006 0.000 0.217 135 A C 2.333 179.701 177.584 -0.361 0.000 1.175 135 A CA 1.715 53.566 52.037 -0.310 0.000 0.627 135 A CB -0.663 18.138 19.000 -0.333 0.000 0.815 135 A HN 0.129 nan 8.150 nan 0.000 0.443 136 V N 0.375 120.039 119.914 -0.416 0.000 2.261 136 V HA -0.280 3.836 4.120 -0.006 0.000 0.246 136 V C 2.538 178.490 176.094 -0.235 0.000 1.047 136 V CA 2.385 64.464 62.300 -0.368 0.000 1.015 136 V CB -0.692 30.921 31.823 -0.350 0.000 0.642 136 V HN 0.712 nan 8.190 nan 0.000 0.446 137 K N 0.015 120.296 120.400 -0.197 0.000 2.032 137 K HA -0.189 4.128 4.320 -0.006 0.000 0.209 137 K C 2.134 178.611 176.600 -0.204 0.000 1.048 137 K CA 1.795 57.988 56.287 -0.156 0.000 0.927 137 K CB -0.254 32.170 32.500 -0.128 0.000 0.712 137 K HN 0.396 nan 8.250 nan 0.000 0.441 138 L N 0.477 121.505 121.223 -0.324 0.000 2.141 138 L HA -0.136 4.201 4.340 -0.006 0.000 0.209 138 L C 2.397 179.060 176.870 -0.344 0.000 1.094 138 L CA 1.399 55.913 54.840 -0.544 0.000 0.763 138 L CB -0.650 40.887 42.059 -0.870 0.000 0.908 138 L HN 0.324 nan 8.230 nan 0.000 0.437 139 T N -0.531 113.874 114.554 -0.249 0.000 2.708 139 T HA -0.195 4.152 4.350 -0.006 0.000 0.266 139 T C 1.914 176.564 174.700 -0.083 0.000 1.037 139 T CA 1.163 63.173 62.100 -0.149 0.000 1.146 139 T CB -0.105 68.657 68.868 -0.177 0.000 0.865 139 T HN 0.220 nan 8.240 nan 0.000 0.435 140 K N 0.972 121.315 120.400 -0.095 0.000 2.034 140 K HA -0.184 4.132 4.320 -0.006 0.000 0.214 140 K C 2.460 179.055 176.600 -0.009 0.000 1.051 140 K CA 1.732 57.989 56.287 -0.051 0.000 0.931 140 K CB -0.160 32.307 32.500 -0.054 0.000 0.715 140 K HN 0.444 nan 8.250 nan 0.000 0.446 141 E N 0.120 120.325 120.200 0.009 0.000 2.160 141 E HA -0.186 4.160 4.350 -0.006 0.000 0.195 141 E C 1.927 178.621 176.600 0.156 0.000 0.991 141 E CA 1.141 57.601 56.400 0.101 0.000 0.810 141 E CB -0.045 29.774 29.700 0.198 0.000 0.742 141 E HN 0.354 nan 8.360 nan 0.000 0.466 142 M N 0.311 120.009 119.600 0.164 0.000 2.374 142 M HA -0.137 4.340 4.480 -0.006 0.000 0.264 142 M C 2.225 178.559 176.300 0.056 0.000 1.067 142 M CA 0.977 56.369 55.300 0.153 0.000 1.103 142 M CB -0.083 32.597 32.600 0.133 0.000 1.402 142 M HN -0.042 nan 8.290 nan 0.000 0.444 143 K N 1.285 121.704 120.400 0.031 0.000 2.026 143 K HA -0.130 4.186 4.320 -0.006 0.000 0.208 143 K C 1.687 178.292 176.600 0.009 0.000 1.048 143 K CA 1.366 57.659 56.287 0.009 0.000 0.929 143 K CB -0.051 32.448 32.500 -0.000 0.000 0.713 143 K HN 0.291 nan 8.250 nan 0.000 0.439 144 I N 1.130 121.709 120.570 0.016 0.000 2.163 144 I HA -0.277 3.889 4.170 -0.006 0.000 0.240 144 I C 2.277 178.391 176.117 -0.005 0.000 1.081 144 I CA 1.049 62.353 61.300 0.006 0.000 1.353 144 I CB -0.303 37.703 38.000 0.010 0.000 1.054 144 I HN 0.048 nan 8.210 nan 0.000 0.407 145 K N 0.692 121.090 120.400 -0.003 0.000 2.044 145 K HA -0.160 4.156 4.320 -0.006 0.000 0.210 145 K C 1.948 178.522 176.600 -0.043 0.000 1.049 145 K CA 1.444 57.704 56.287 -0.044 0.000 0.927 145 K CB -0.512 31.936 32.500 -0.086 0.000 0.713 145 K HN 0.206 nan 8.250 nan 0.000 0.443 146 L N 1.345 122.555 121.223 -0.021 0.000 2.554 146 L HA 0.062 4.398 4.340 -0.006 0.000 0.226 146 L C 0.851 177.710 176.870 -0.019 0.000 1.137 146 L CA 0.483 55.309 54.840 -0.023 0.000 0.863 146 L CB -0.603 41.450 42.059 -0.011 0.000 0.985 146 L HN 0.046 nan 8.230 nan 0.000 0.451 147 K N 1.048 121.438 120.400 -0.016 0.000 2.440 147 K HA 0.045 4.362 4.320 -0.006 0.000 0.275 147 K C 0.897 177.486 176.600 -0.017 0.000 1.082 147 K CA 0.869 57.148 56.287 -0.014 0.000 1.135 147 K CB -0.303 32.189 32.500 -0.012 0.000 0.864 147 K HN 0.372 nan 8.250 nan 0.000 0.479 148 G N 3.936 112.727 108.800 -0.015 0.000 2.323 148 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.292 148 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.292 148 G C 0.281 175.170 174.900 -0.018 0.000 1.040 148 G CA 0.225 45.316 45.100 -0.015 0.000 0.942 148 G HN 0.716 nan 8.290 nan 0.000 0.506 149 Q N -0.801 118.987 119.800 -0.020 0.000 2.247 149 Q HA 0.178 4.514 4.340 -0.006 0.000 0.211 149 Q C 1.253 177.241 176.000 -0.020 0.000 0.861 149 Q CA 0.053 55.841 55.803 -0.024 0.000 0.949 149 Q CB 0.476 29.196 28.738 -0.031 0.000 1.115 149 Q HN 0.530 nan 8.270 nan 0.000 0.507 150 K N 1.472 121.863 120.400 -0.016 0.000 3.540 150 K HA -0.193 4.124 4.320 -0.006 0.000 0.274 150 K C -0.597 175.994 176.600 -0.013 0.000 0.890 150 K CA 0.062 56.341 56.287 -0.013 0.000 0.701 150 K CB -1.687 30.805 32.500 -0.012 0.000 1.523 150 K HN 0.256 nan 8.250 nan 0.000 0.450 151 L N 0.500 121.714 121.223 -0.014 0.000 2.367 151 L HA 0.490 4.827 4.340 -0.006 0.000 0.275 151 L C -0.295 176.569 176.870 -0.010 0.000 1.129 151 L CA 0.429 55.261 54.840 -0.013 0.000 0.839 151 L CB 1.128 43.179 42.059 -0.014 0.000 1.133 151 L HN 0.347 nan 8.230 nan 0.000 0.453 152 D N 4.371 124.766 120.400 -0.008 0.000 2.584 152 D HA 0.446 5.083 4.640 -0.006 0.000 0.238 152 D C -1.869 174.429 176.300 -0.003 0.000 1.302 152 D CA -0.162 53.835 54.000 -0.005 0.000 0.884 152 D CB 0.246 41.043 40.800 -0.005 0.000 1.456 152 D HN 0.407 nan 8.370 nan 0.000 0.528 153 L N 1.635 122.857 121.223 -0.001 0.000 2.472 153 L HA 0.562 4.898 4.340 -0.006 0.000 0.260 153 L C -0.285 176.588 176.870 0.004 0.000 0.963 153 L CA -0.654 54.188 54.840 0.002 0.000 0.829 153 L CB 1.855 43.916 42.059 0.004 0.000 1.348 153 L HN 0.190 nan 8.230 nan 0.000 0.408 154 R N 1.604 122.107 120.500 0.005 0.000 2.407 154 R HA 0.799 5.136 4.340 -0.006 0.000 0.303 154 R C -1.009 175.297 176.300 0.011 0.000 0.981 154 R CA -0.272 55.831 56.100 0.006 0.000 0.905 154 R CB 0.896 31.199 30.300 0.005 0.000 1.099 154 R HN 0.620 nan 8.270 nan 0.000 0.459 155 D N 0.179 120.586 120.400 0.011 0.000 3.209 155 D HA -0.030 4.607 4.640 -0.006 0.000 0.261 155 D C 0.235 176.547 176.300 0.019 0.000 0.914 155 D CA 0.322 54.332 54.000 0.017 0.000 0.908 155 D CB 0.045 40.860 40.800 0.024 0.000 3.609 155 D HN 0.534 nan 8.370 nan 0.000 0.527 156 G N 1.229 110.042 108.800 0.021 0.000 2.464 156 G HA2 -0.138 3.818 3.960 -0.006 0.000 0.217 156 G HA3 -0.138 3.818 3.960 -0.006 0.000 0.217 156 G C 1.146 176.074 174.900 0.047 0.000 1.138 156 G CA 0.623 45.738 45.100 0.025 0.000 0.793 156 G HN 0.437 nan 8.290 nan 0.000 0.539 157 E N 0.550 120.781 120.200 0.053 0.000 2.000 157 E HA -0.142 4.204 4.350 -0.006 0.000 0.199 157 E C 2.863 179.513 176.600 0.083 0.000 1.011 157 E CA 1.509 57.956 56.400 0.080 0.000 0.836 157 E CB -0.645 29.095 29.700 0.067 0.000 0.778 157 E HN 0.211 nan 8.360 nan 0.000 0.462 158 V N 1.831 121.778 119.914 0.055 0.000 2.278 158 V HA -0.349 3.768 4.120 -0.006 0.000 0.251 158 V C 2.500 178.614 176.094 0.032 0.000 1.062 158 V CA 2.244 64.567 62.300 0.039 0.000 1.038 158 V CB -1.110 30.727 31.823 0.023 0.000 0.646 158 V HN 0.341 nan 8.190 nan 0.000 0.447 159 A N -0.368 122.470 122.820 0.031 0.000 1.858 159 A HA -0.207 4.109 4.320 -0.006 0.000 0.216 159 A C 2.148 179.753 177.584 0.035 0.000 1.190 159 A CA 2.231 54.282 52.037 0.023 0.000 0.617 159 A CB -0.587 18.422 19.000 0.015 0.000 0.827 159 A HN 0.434 nan 8.150 nan 0.000 0.443 160 I N 0.432 121.042 120.570 0.066 0.000 2.439 160 I HA -0.154 4.012 4.170 -0.006 0.000 0.251 160 I C 1.985 178.147 176.117 0.075 0.000 1.139 160 I CA 0.897 62.257 61.300 0.100 0.000 1.438 160 I CB -0.486 37.617 38.000 0.171 0.000 1.085 160 I HN 0.271 nan 8.210 nan 0.000 0.427 161 N N 0.485 119.232 118.700 0.078 0.000 2.104 161 N HA -0.241 4.495 4.740 -0.006 0.000 0.190 161 N C 1.926 177.370 175.510 -0.111 0.000 1.024 161 N CA 1.113 54.152 53.050 -0.019 0.000 0.853 161 N CB -0.155 38.360 38.487 0.047 0.000 1.008 161 N HN 0.187 nan 8.380 nan 0.000 0.424 162 K N 1.124 121.496 120.400 -0.047 0.000 2.057 162 K HA -0.014 4.302 4.320 -0.006 0.000 0.207 162 K C 1.911 178.481 176.600 -0.051 0.000 1.049 162 K CA 0.728 56.982 56.287 -0.055 0.000 0.931 162 K CB -0.540 31.948 32.500 -0.021 0.000 0.714 162 K HN -0.075 nan 8.250 nan 0.000 0.440 163 V N 1.072 120.990 119.914 0.007 0.000 2.392 163 V HA -0.259 3.857 4.120 -0.006 0.000 0.249 163 V C 2.433 178.550 176.094 0.038 0.000 1.059 163 V CA 2.198 64.567 62.300 0.116 0.000 1.051 163 V CB -0.597 31.282 31.823 0.093 0.000 0.658 163 V HN 0.392 nan 8.190 nan 0.000 0.455 164 R N 1.439 121.826 120.500 -0.190 0.000 2.066 164 R HA -0.195 4.141 4.340 -0.006 0.000 0.232 164 R C 2.216 178.311 176.300 -0.342 0.000 1.131 164 R CA 2.300 58.145 56.100 -0.426 0.000 0.955 164 R CB -0.837 28.795 30.300 -1.114 0.000 0.851 164 R HN 0.634 nan 8.270 nan 0.000 0.432 165 E N 0.132 120.154 120.200 -0.297 0.000 2.204 165 E HA -0.167 4.179 4.350 -0.006 0.000 0.195 165 E C 1.606 178.047 176.600 -0.264 0.000 0.990 165 E CA 1.367 57.622 56.400 -0.242 0.000 0.821 165 E CB -0.005 29.585 29.700 -0.184 0.000 0.750 165 E HN 0.535 nan 8.360 nan 0.000 0.477 166 L N -0.923 120.101 121.223 -0.331 0.000 2.253 166 L HA 0.088 4.425 4.340 -0.006 0.000 0.205 166 L C 0.839 177.175 176.870 -0.889 0.000 1.078 166 L CA 0.304 54.748 54.840 -0.658 0.000 0.805 166 L CB 0.200 41.703 42.059 -0.927 0.000 0.963 166 L HN 0.101 nan 8.230 nan 0.000 0.459 167 F N -0.884 118.997 119.950 -0.114 0.000 2.850 167 F HA 0.340 4.863 4.527 -0.006 0.000 0.329 167 F C 1.820 177.557 175.800 -0.106 0.000 1.182 167 F CA -0.377 57.566 58.000 -0.094 0.000 1.270 167 F CB -0.296 38.658 39.000 -0.078 0.000 0.979 167 F HN -0.142 nan 8.300 nan 0.000 0.506 168 G N 0.510 109.278 108.800 -0.054 0.000 2.549 168 G HA2 -0.315 3.642 3.960 -0.006 0.000 0.222 168 G HA3 -0.315 3.642 3.960 -0.006 0.000 0.222 168 G C 1.610 176.496 174.900 -0.024 0.000 1.100 168 G CA 1.549 46.596 45.100 -0.089 0.000 0.739 168 G HN 0.475 nan 8.290 nan 0.000 0.577 169 S N -0.756 114.946 115.700 0.003 0.000 2.524 169 S HA 0.093 4.559 4.470 -0.006 0.000 0.216 169 S C 0.697 175.316 174.600 0.033 0.000 0.987 169 S CA -0.102 58.104 58.200 0.010 0.000 0.909 169 S CB 0.225 63.425 63.200 0.001 0.000 0.781 169 S HN 0.408 nan 8.310 nan 0.000 0.521 170 D N 2.353 122.792 120.400 0.066 0.000 2.424 170 D HA 0.019 4.655 4.640 -0.006 0.000 0.244 170 D C 1.045 177.364 176.300 0.032 0.000 1.134 170 D CA 0.013 54.044 54.000 0.051 0.000 0.881 170 D CB 0.909 41.740 40.800 0.052 0.000 1.191 170 D HN 0.181 nan 8.370 nan 0.000 0.445 171 K N 4.134 124.544 120.400 0.017 0.000 2.044 171 K HA -0.226 4.090 4.320 -0.006 0.000 0.210 171 K C 1.174 177.791 176.600 0.028 0.000 1.049 171 K CA 1.267 57.563 56.287 0.016 0.000 0.927 171 K CB 0.044 32.547 32.500 0.006 0.000 0.713 171 K HN 0.450 nan 8.250 nan 0.000 0.443 172 N N 0.787 119.496 118.700 0.016 0.000 2.135 172 N HA -0.143 4.593 4.740 -0.006 0.000 0.186 172 N C 1.796 177.338 175.510 0.052 0.000 1.027 172 N CA 1.291 54.353 53.050 0.020 0.000 0.849 172 N CB -0.456 38.023 38.487 -0.014 0.000 1.002 172 N HN 0.164 nan 8.380 nan 0.000 0.425 173 V N 1.368 121.309 119.914 0.045 0.000 2.913 173 V HA -0.105 4.011 4.120 -0.006 0.000 0.260 173 V C 2.178 178.370 176.094 0.163 0.000 1.098 173 V CA 1.441 63.795 62.300 0.089 0.000 1.121 173 V CB -0.285 31.574 31.823 0.059 0.000 0.714 173 V HN 0.166 nan 8.190 nan 0.000 0.487 174 K N -0.028 120.453 120.400 0.134 0.000 1.984 174 K HA -0.148 4.169 4.320 -0.006 0.000 0.209 174 K C 2.139 178.892 176.600 0.255 0.000 1.046 174 K CA 2.000 58.389 56.287 0.169 0.000 0.934 174 K CB -0.174 32.375 32.500 0.082 0.000 0.717 174 K HN 0.650 nan 8.250 nan 0.000 0.438 175 E N 0.856 121.172 120.200 0.192 0.000 2.085 175 E HA -0.229 4.117 4.350 -0.006 0.000 0.194 175 E C 2.123 178.908 176.600 0.307 0.000 0.994 175 E CA 1.133 57.674 56.400 0.236 0.000 0.801 175 E CB -0.158 29.619 29.700 0.127 0.000 0.743 175 E HN 0.282 nan 8.360 nan 0.000 0.453 176 L N 0.597 121.975 121.223 0.259 0.000 2.046 176 L HA -0.141 4.196 4.340 -0.006 0.000 0.208 176 L C 2.289 179.366 176.870 0.345 0.000 1.077 176 L CA 1.363 56.368 54.840 0.275 0.000 0.747 176 L CB -0.220 41.963 42.059 0.206 0.000 0.896 176 L HN 0.328 nan 8.230 nan 0.000 0.432 177 W N 0.028 121.425 121.300 0.161 0.000 2.388 177 W HA -0.252 4.405 4.660 -0.006 0.000 0.294 177 W C 2.298 178.948 176.519 0.217 0.000 1.212 177 W CA 1.464 58.898 57.345 0.149 0.000 1.271 177 W CB -0.522 29.015 29.460 0.130 0.000 1.126 177 W HN 0.505 nan 8.180 nan 0.000 0.535 178 W N 0.688 122.076 121.300 0.146 0.000 2.352 178 W HA -0.314 4.342 4.660 -0.006 0.000 0.322 178 W C 2.353 178.885 176.519 0.021 0.000 1.208 178 W CA 1.405 58.776 57.345 0.043 0.000 1.286 178 W CB -1.419 28.107 29.460 0.110 0.000 1.167 178 W HN -0.139 nan 8.180 nan 0.000 0.469 179 F N 2.106 122.005 119.950 -0.086 0.000 2.161 179 F HA -0.188 4.336 4.527 -0.006 0.000 0.300 179 F C 2.798 178.435 175.800 -0.271 0.000 1.089 179 F CA 2.356 60.206 58.000 -0.251 0.000 1.282 179 F CB -0.947 38.023 39.000 -0.050 0.000 1.010 179 F HN -0.122 nan 8.300 nan 0.000 0.485 180 R N 0.239 120.630 120.500 -0.181 0.000 2.070 180 R HA -0.164 4.172 4.340 -0.006 0.000 0.233 180 R C 2.592 178.604 176.300 -0.479 0.000 1.137 180 R CA 2.008 57.903 56.100 -0.341 0.000 0.945 180 R CB -0.644 29.517 30.300 -0.232 0.000 0.845 180 R HN 0.432 nan 8.270 nan 0.000 0.430 181 S N 0.652 116.006 115.700 -0.576 0.000 2.374 181 S HA -0.166 4.300 4.470 -0.006 0.000 0.227 181 S C 1.984 176.233 174.600 -0.586 0.000 1.037 181 S CA 1.197 59.038 58.200 -0.597 0.000 1.024 181 S CB -0.440 62.401 63.200 -0.600 0.000 0.861 181 S HN 0.228 nan 8.310 nan 0.000 0.456 182 L N 1.476 122.265 121.223 -0.723 0.000 2.027 182 L HA 0.152 4.489 4.340 -0.006 0.000 0.206 182 L C 2.618 179.118 176.870 -0.616 0.000 1.074 182 L CA 1.306 55.607 54.840 -0.898 0.000 0.745 182 L CB -1.121 40.374 42.059 -0.939 0.000 0.898 182 L HN 0.335 nan 8.230 nan 0.000 0.433 183 L N -1.499 119.405 121.223 -0.531 0.000 2.012 183 L HA -0.237 4.099 4.340 -0.006 0.000 0.210 183 L C 2.439 179.165 176.870 -0.239 0.000 1.073 183 L CA 0.973 55.577 54.840 -0.392 0.000 0.748 183 L CB -0.698 41.034 42.059 -0.545 0.000 0.891 183 L HN 0.101 nan 8.230 nan 0.000 0.431 184 V N -0.283 119.484 119.914 -0.244 0.000 2.343 184 V HA -0.279 3.838 4.120 -0.006 0.000 0.247 184 V C 2.452 178.568 176.094 0.037 0.000 1.051 184 V CA 1.695 63.944 62.300 -0.085 0.000 1.036 184 V CB -0.631 31.143 31.823 -0.082 0.000 0.654 184 V HN 0.423 nan 8.190 nan 0.000 0.451 185 K N 0.426 120.756 120.400 -0.116 0.000 2.097 185 K HA -0.095 4.222 4.320 -0.006 0.000 0.206 185 K C 2.276 178.953 176.600 0.128 0.000 1.049 185 K CA 1.419 57.674 56.287 -0.055 0.000 0.933 185 K CB -0.588 31.736 32.500 -0.294 0.000 0.717 185 K HN 0.567 nan 8.250 nan 0.000 0.442 186 G N 0.815 109.702 108.800 0.145 0.000 2.408 186 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.217 186 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.217 186 G C 1.453 176.416 174.900 0.104 0.000 1.150 186 G CA 0.455 45.718 45.100 0.272 0.000 0.776 186 G HN 0.208 nan 8.290 nan 0.000 0.542 187 V N -0.832 119.105 119.914 0.039 0.000 2.719 187 V HA 0.082 4.198 4.120 -0.006 0.000 0.252 187 V C 2.187 178.274 176.094 -0.011 0.000 1.065 187 V CA 0.999 63.280 62.300 -0.030 0.000 1.086 187 V CB -0.381 31.367 31.823 -0.126 0.000 0.700 187 V HN 0.482 nan 8.190 nan 0.000 0.467 188 Y N 0.045 120.358 120.300 0.021 0.000 2.286 188 Y HA -0.078 4.468 4.550 -0.007 0.000 0.293 188 Y C 2.211 178.166 175.900 0.091 0.000 1.124 188 Y CA 1.920 60.044 58.100 0.040 0.000 1.178 188 Y CB -0.025 38.444 38.460 0.014 0.000 1.010 188 Y HN 0.435 nan 8.280 nan 0.000 0.536 189 L N -1.487 119.905 121.223 0.281 0.000 2.109 189 L HA -0.044 4.292 4.340 -0.006 0.000 0.207 189 L C 1.819 178.875 176.870 0.310 0.000 1.086 189 L CA 1.452 56.459 54.840 0.277 0.000 0.760 189 L CB -1.300 40.930 42.059 0.285 0.000 0.910 189 L HN 0.026 nan 8.230 nan 0.000 0.437 190 I N 0.269 120.982 120.570 0.240 0.000 2.286 190 I HA -0.220 3.946 4.170 -0.006 0.000 0.248 190 I C 2.697 179.050 176.117 0.392 0.000 1.115 190 I CA 1.410 62.892 61.300 0.303 0.000 1.392 190 I CB -0.654 37.434 38.000 0.146 0.000 1.065 190 I HN 0.490 nan 8.210 nan 0.000 0.418 191 K N 0.372 120.913 120.400 0.235 0.000 2.026 191 K HA -0.197 4.119 4.320 -0.006 0.000 0.208 191 K C 2.337 179.080 176.600 0.238 0.000 1.048 191 K CA 1.363 57.765 56.287 0.192 0.000 0.929 191 K CB -0.057 32.487 32.500 0.073 0.000 0.713 191 K HN 0.189 nan 8.250 nan 0.000 0.439 192 R N -0.521 120.123 120.500 0.241 0.000 2.083 192 R HA -0.201 4.135 4.340 -0.006 0.000 0.237 192 R C 2.390 178.812 176.300 0.202 0.000 1.137 192 R CA 1.950 58.168 56.100 0.197 0.000 0.951 192 R CB -0.734 29.679 30.300 0.188 0.000 0.851 192 R HN 0.306 nan 8.270 nan 0.000 0.434 193 Y N 0.476 120.861 120.300 0.143 0.000 2.040 193 Y HA -0.329 4.218 4.550 -0.004 0.000 0.275 193 Y C 1.584 177.466 175.900 -0.030 0.000 1.171 193 Y CA 1.697 59.836 58.100 0.066 0.000 1.123 193 Y CB -0.588 38.001 38.460 0.214 0.000 0.963 193 Y HN 0.072 nan 8.280 nan 0.000 0.493 194 Y N 0.522 120.859 120.300 0.061 0.000 2.632 194 Y HA 0.006 4.553 4.550 -0.005 0.000 0.301 194 Y C 1.407 177.273 175.900 -0.058 0.000 1.172 194 Y CA 0.973 59.035 58.100 -0.063 0.000 1.328 194 Y CB -0.173 38.315 38.460 0.046 0.000 1.016 194 Y HN 0.286 nan 8.280 nan 0.000 0.529 195 E N -0.286 119.944 120.200 0.051 0.000 2.496 195 E HA 0.261 4.607 4.350 -0.006 0.000 0.200 195 E C 0.341 176.921 176.600 -0.034 0.000 1.016 195 E CA -0.028 56.390 56.400 0.029 0.000 0.962 195 E CB 0.247 29.982 29.700 0.059 0.000 1.071 195 E HN 0.342 nan 8.360 nan 0.000 0.457 196 G N 1.721 110.450 108.800 -0.118 0.000 3.144 196 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.247 196 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.247 196 G C -0.302 174.536 174.900 -0.102 0.000 0.899 196 G CA 0.177 45.190 45.100 -0.145 0.000 0.822 196 G HN 0.318 nan 8.290 nan 0.000 0.362 197 D N 1.181 121.503 120.400 -0.130 0.000 2.474 197 D HA 0.116 4.752 4.640 -0.006 0.000 0.108 197 D C 1.333 177.582 176.300 -0.085 0.000 1.491 197 D CA 0.576 54.535 54.000 -0.070 0.000 1.401 197 D CB -0.115 40.679 40.800 -0.011 0.000 2.273 197 D HN 1.123 nan 8.370 nan 0.000 0.229 198 I N 1.852 122.369 120.570 -0.089 0.000 8.594 198 I HA -0.369 3.798 4.170 -0.006 0.000 0.126 198 I C 0.628 176.671 176.117 -0.122 0.000 1.734 198 I CA 1.681 62.905 61.300 -0.126 0.000 2.198 198 I CB 0.089 38.016 38.000 -0.122 0.000 3.637 198 I HN 0.658 nan 8.210 nan 0.000 0.216 199 E N -0.885 119.230 120.200 -0.141 0.000 3.975 199 E HA -0.286 4.060 4.350 -0.006 0.000 0.342 199 E C 1.167 177.707 176.600 -0.101 0.000 0.677 199 E CA 1.408 57.750 56.400 -0.097 0.000 1.238 199 E CB -1.351 28.312 29.700 -0.060 0.000 1.665 199 E HN 0.602 nan 8.360 nan 0.000 0.429 200 L N 0.054 121.179 121.223 -0.163 0.000 2.141 200 L HA -0.052 4.284 4.340 -0.006 0.000 0.209 200 L C 2.528 179.333 176.870 -0.109 0.000 1.094 200 L CA 1.244 56.009 54.840 -0.125 0.000 0.763 200 L CB -0.352 41.607 42.059 -0.168 0.000 0.908 200 L HN 0.198 nan 8.230 nan 0.000 0.437 201 A N -0.205 122.470 122.820 -0.241 0.000 2.245 201 A HA -0.164 4.152 4.320 -0.006 0.000 0.217 201 A C 1.571 179.166 177.584 0.020 0.000 1.171 201 A CA 1.892 53.888 52.037 -0.068 0.000 0.688 201 A CB -0.850 18.088 19.000 -0.103 0.000 0.781 201 A HN 0.512 nan 8.150 nan 0.000 0.479 202 T N -4.657 109.900 114.554 0.004 0.000 3.487 202 T HA 0.253 4.600 4.350 -0.006 0.000 0.287 202 T C 0.635 175.355 174.700 0.033 0.000 1.004 202 T CA 0.428 62.541 62.100 0.023 0.000 0.977 202 T CB -0.391 68.481 68.868 0.007 0.000 1.180 202 T HN 0.381 nan 8.240 nan 0.000 0.490 203 T N -1.031 113.555 114.554 0.054 0.000 3.040 203 T HA 0.449 4.795 4.350 -0.006 0.000 0.250 203 T C 0.693 175.441 174.700 0.079 0.000 1.058 203 T CA 0.344 62.480 62.100 0.060 0.000 0.988 203 T CB -0.106 68.803 68.868 0.069 0.000 0.993 203 T HN 0.774 nan 8.240 nan 0.000 0.519 204 S N -0.227 115.532 115.700 0.099 0.000 2.686 204 S HA 0.231 4.698 4.470 -0.006 0.000 0.273 204 S C -0.717 173.960 174.600 0.129 0.000 1.060 204 S CA -0.719 57.551 58.200 0.116 0.000 0.845 204 S CB 0.619 63.907 63.200 0.148 0.000 1.086 204 S HN -0.011 nan 8.310 nan 0.000 0.461 205 D N 0.409 120.889 120.400 0.133 0.000 2.178 205 D HA -0.045 4.591 4.640 -0.006 0.000 0.201 205 D C 1.386 177.775 176.300 0.149 0.000 0.980 205 D CA 1.148 55.223 54.000 0.125 0.000 0.842 205 D CB -0.218 40.657 40.800 0.126 0.000 0.948 205 D HN 0.427 nan 8.370 nan 0.000 0.472 206 F N 2.299 122.264 119.950 0.024 0.000 2.084 206 F HA -0.072 4.451 4.527 -0.007 0.000 0.296 206 F C 2.436 178.237 175.800 0.001 0.000 1.111 206 F CA 1.383 59.378 58.000 -0.007 0.000 1.224 206 F CB -0.411 38.565 39.000 -0.039 0.000 0.991 206 F HN -0.070 nan 8.300 nan 0.000 0.471 207 A N 0.317 123.193 122.820 0.094 0.000 1.933 207 A HA -0.206 4.110 4.320 -0.006 0.000 0.218 207 A C 2.231 179.893 177.584 0.131 0.000 1.175 207 A CA 1.862 53.956 52.037 0.095 0.000 0.628 207 A CB -0.693 18.463 19.000 0.260 0.000 0.814 207 A HN 0.487 nan 8.150 nan 0.000 0.444 208 K N -0.275 120.179 120.400 0.090 0.000 2.026 208 K HA -0.064 4.252 4.320 -0.006 0.000 0.208 208 K C 2.278 178.884 176.600 0.010 0.000 1.048 208 K CA 1.216 57.549 56.287 0.077 0.000 0.929 208 K CB -0.341 32.194 32.500 0.057 0.000 0.713 208 K HN 0.427 nan 8.250 nan 0.000 0.439 209 A N 1.060 123.840 122.820 -0.068 0.000 1.969 209 A HA -0.079 4.238 4.320 -0.006 0.000 0.218 209 A C 2.330 179.771 177.584 -0.238 0.000 1.169 209 A CA 1.097 53.061 52.037 -0.123 0.000 0.635 209 A CB -0.436 18.494 19.000 -0.117 0.000 0.810 209 A HN 0.072 nan 8.150 nan 0.000 0.445 210 V N -1.754 117.916 119.914 -0.407 0.000 2.548 210 V HA -0.138 3.979 4.120 -0.006 0.000 0.249 210 V C 1.781 177.502 176.094 -0.621 0.000 1.055 210 V CA 1.541 63.467 62.300 -0.624 0.000 1.065 210 V CB -0.732 30.534 31.823 -0.929 0.000 0.681 210 V HN 0.584 nan 8.190 nan 0.000 0.462 211 F N -0.492 119.338 119.950 -0.199 0.000 2.695 211 F HA 0.301 4.826 4.527 -0.003 0.000 0.303 211 F C 1.243 176.977 175.800 -0.109 0.000 1.091 211 F CA -0.344 57.557 58.000 -0.165 0.000 1.300 211 F CB 0.132 39.041 39.000 -0.152 0.000 1.071 211 F HN 0.168 nan 8.300 nan 0.000 0.578 212 E N 0.000 120.220 120.200 0.033 0.000 2.725 212 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 212 E CA 0.000 56.411 56.400 0.018 0.000 0.976 212 E CB 0.000 29.705 29.700 0.009 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440