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 3p09_1_A DATA FIRST_RESID 20 DATA SEQUENCE QLDDSFKNLE NKYDGKIGIY TLNTXXXXNI KYNESYHFPI cSVFKFLLVG DATA SEQUENCE AILDYDXHNQ GFLDKKIPIN QDDIGKLGYA PITAKNVGKT LTISQLNYAA DATA SEQUENCE ILSDSPASNI LVRELGGLQN LNKFIKKLGD NDTIITADEP EINYTQPHSN DATA SEQUENCE INKTTPKAIT KDIYKLAFGN ILDKKHKDIF IKYLQDNNTG ANRIAFSXPK DATA SEQUENCE DWIIGDKTGT cGQYAATNDV AIIWPKNQQP IALGILYTNP NDKNAPSNEE DATA SEQUENCE IIQQAAKLIA NDLTNTYK 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 175.895 176.000 -0.175 0.000 1.003 20 Q CA 0.000 55.753 55.803 -0.084 0.000 1.022 20 Q CB 0.000 28.694 28.738 -0.074 0.000 1.108 21 L N 1.583 122.688 121.223 -0.197 0.000 2.017 21 L HA -0.197 4.143 4.340 0.000 0.000 0.208 21 L C 2.112 178.669 176.870 -0.521 0.000 1.073 21 L CA 1.869 56.454 54.840 -0.426 0.000 0.745 21 L CB -0.425 41.478 42.059 -0.260 0.000 0.894 21 L HN 0.422 nan 8.230 nan 0.000 0.432 22 D N 0.417 120.751 120.400 -0.110 0.000 2.116 22 D HA -0.252 4.388 4.640 0.000 0.000 0.193 22 D C 1.600 177.885 176.300 -0.026 0.000 0.998 22 D CA 1.722 55.783 54.000 0.102 0.000 0.836 22 D CB -0.020 40.921 40.800 0.234 0.000 0.951 22 D HN 0.298 nan 8.370 nan 0.000 0.449 23 D N -0.279 120.082 120.400 -0.065 0.000 2.144 23 D HA -0.089 4.551 4.640 0.000 0.000 0.199 23 D C 2.224 178.443 176.300 -0.135 0.000 0.984 23 D CA 0.732 54.697 54.000 -0.059 0.000 0.834 23 D CB -0.238 40.529 40.800 -0.055 0.000 0.955 23 D HN 0.167 nan 8.370 nan 0.000 0.465 24 S N 0.115 115.648 115.700 -0.279 0.000 2.387 24 S HA -0.074 4.396 4.470 0.000 0.000 0.226 24 S C 1.707 176.133 174.600 -0.291 0.000 1.026 24 S CA 0.466 58.475 58.200 -0.318 0.000 0.972 24 S CB -0.172 62.767 63.200 -0.436 0.000 0.814 24 S HN 0.148 nan 8.310 nan 0.000 0.477 25 F N 2.006 121.769 119.950 -0.312 0.000 2.146 25 F HA 0.052 4.579 4.527 0.000 0.000 0.298 25 F C 2.250 177.837 175.800 -0.354 0.000 1.096 25 F CA 0.774 58.474 58.000 -0.500 0.000 1.275 25 F CB -0.850 37.446 39.000 -1.174 0.000 1.008 25 F HN 0.063 nan 8.300 nan 0.000 0.480 26 K N 0.852 121.203 120.400 -0.082 0.000 2.103 26 K HA -0.161 4.159 4.320 0.000 0.000 0.207 26 K C 1.698 178.341 176.600 0.072 0.000 1.048 26 K CA 1.439 57.795 56.287 0.115 0.000 0.930 26 K CB -0.441 32.156 32.500 0.162 0.000 0.716 26 K HN 0.039 nan 8.250 nan 0.000 0.444 27 N N 0.466 119.174 118.700 0.013 0.000 2.166 27 N HA -0.120 4.620 4.740 0.000 0.000 0.186 27 N C 1.651 177.170 175.510 0.016 0.000 1.019 27 N CA 1.292 54.342 53.050 0.000 0.000 0.856 27 N CB -0.197 38.270 38.487 -0.034 0.000 0.993 27 N HN 0.218 nan 8.380 nan 0.000 0.426 28 L N 1.093 122.351 121.223 0.058 0.000 2.046 28 L HA -0.132 4.208 4.340 0.000 0.000 0.208 28 L C 2.116 179.094 176.870 0.180 0.000 1.077 28 L CA 1.182 56.100 54.840 0.130 0.000 0.747 28 L CB -0.392 41.774 42.059 0.178 0.000 0.896 28 L HN 0.187 nan 8.230 nan 0.000 0.432 29 E N 0.053 120.362 120.200 0.182 0.000 2.077 29 E HA -0.191 4.159 4.350 0.000 0.000 0.193 29 E C 1.972 178.663 176.600 0.151 0.000 0.989 29 E CA 1.074 57.605 56.400 0.220 0.000 0.800 29 E CB -0.058 29.778 29.700 0.226 0.000 0.746 29 E HN 0.446 nan 8.360 nan 0.000 0.452 30 N N 0.934 119.686 118.700 0.088 0.000 2.166 30 N HA -0.179 4.561 4.740 0.000 0.000 0.186 30 N C 1.613 177.117 175.510 -0.011 0.000 1.019 30 N CA 0.997 54.071 53.050 0.041 0.000 0.856 30 N CB -0.160 38.339 38.487 0.019 0.000 0.993 30 N HN 0.115 nan 8.380 nan 0.000 0.426 31 K N -0.508 119.843 120.400 -0.082 0.000 2.057 31 K HA -0.085 4.235 4.320 0.000 0.000 0.206 31 K C 0.707 177.107 176.600 -0.334 0.000 1.050 31 K CA 1.151 57.267 56.287 -0.285 0.000 0.935 31 K CB 0.037 32.249 32.500 -0.480 0.000 0.715 31 K HN 0.157 nan 8.250 nan 0.000 0.439 32 Y N 1.100 121.430 120.300 0.049 0.000 2.481 32 Y HA 0.183 4.733 4.550 0.000 0.000 0.247 32 Y C -0.498 175.494 175.900 0.153 0.000 1.151 32 Y CA -0.648 57.491 58.100 0.065 0.000 1.238 32 Y CB 0.543 38.993 38.460 -0.017 0.000 1.179 32 Y HN 0.076 nan 8.280 nan 0.000 0.524 33 D N -0.629 119.927 120.400 0.260 0.000 10.448 33 D HA -0.025 4.615 4.640 0.000 0.000 0.360 33 D C 0.846 177.332 176.300 0.310 0.000 3.024 33 D CA 1.781 55.917 54.000 0.228 0.000 2.424 33 D CB -0.670 40.239 40.800 0.181 0.000 1.149 33 D HN 0.599 nan 8.370 nan 0.000 1.024 34 G N -0.187 108.719 108.800 0.175 0.000 2.642 34 G HA2 -0.107 3.853 3.960 0.000 0.000 0.231 34 G HA3 -0.107 3.853 3.960 0.000 0.000 0.231 34 G C -0.964 173.991 174.900 0.092 0.000 1.338 34 G CA 0.390 45.532 45.100 0.070 0.000 0.883 34 G HN 0.603 nan 8.290 nan 0.000 0.570 35 K N -0.582 119.810 120.400 -0.013 0.000 2.427 35 K HA 0.663 4.983 4.320 0.000 0.000 0.252 35 K C -0.809 176.003 176.600 0.353 0.000 0.931 35 K CA -0.737 55.571 56.287 0.035 0.000 0.793 35 K CB 2.733 34.974 32.500 -0.433 0.000 1.211 35 K HN 0.633 nan 8.250 nan 0.000 0.426 36 I N 0.353 121.177 120.570 0.423 0.000 2.493 36 I HA 0.503 4.673 4.170 0.000 0.000 0.298 36 I C -0.389 175.919 176.117 0.319 0.000 0.998 36 I CA -0.200 61.334 61.300 0.391 0.000 1.137 36 I CB 1.814 39.970 38.000 0.259 0.000 1.310 36 I HN 0.655 nan 8.210 nan 0.000 0.445 37 G N 7.930 116.715 108.800 -0.026 0.000 2.590 37 G HA2 0.689 4.649 3.960 0.000 0.000 0.310 37 G HA3 0.689 4.649 3.960 0.000 0.000 0.310 37 G C -1.409 173.388 174.900 -0.172 0.000 1.347 37 G CA -0.334 44.722 45.100 -0.072 0.000 0.963 37 G HN 0.347 nan 8.290 nan 0.000 0.494 38 I N 1.480 122.012 120.570 -0.063 0.000 2.569 38 I HA 0.472 4.642 4.170 0.000 0.000 0.290 38 I C -1.469 174.703 176.117 0.091 0.000 1.088 38 I CA -1.332 59.906 61.300 -0.103 0.000 1.047 38 I CB 1.827 39.602 38.000 -0.375 0.000 1.237 38 I HN 0.603 nan 8.210 nan 0.000 0.421 39 Y N 3.977 124.243 120.300 -0.056 0.000 2.479 39 Y HA 0.548 5.098 4.550 0.000 0.000 0.338 39 Y C -0.291 175.605 175.900 -0.007 0.000 1.055 39 Y CA -0.436 57.655 58.100 -0.015 0.000 1.023 39 Y CB 2.051 40.508 38.460 -0.006 0.000 1.287 39 Y HN 0.696 nan 8.280 nan 0.000 0.447 40 T N 4.032 118.312 114.554 -0.456 0.000 2.908 40 T HA 0.710 5.061 4.350 0.000 0.000 0.290 40 T C -1.565 172.875 174.700 -0.434 0.000 1.034 40 T CA -0.841 61.088 62.100 -0.285 0.000 1.010 40 T CB 1.776 70.533 68.868 -0.186 0.000 1.068 40 T HN 0.635 nan 8.240 nan 0.000 0.481 41 L N 2.147 123.238 121.223 -0.220 0.000 2.406 41 L HA 0.514 4.854 4.340 0.000 0.000 0.272 41 L C -0.682 175.992 176.870 -0.326 0.000 0.980 41 L CA -0.835 53.834 54.840 -0.285 0.000 0.831 41 L CB 2.016 43.921 42.059 -0.257 0.000 1.253 41 L HN 0.794 nan 8.230 nan 0.000 0.406 42 N N 0.297 118.817 118.700 -0.300 0.000 2.476 42 N HA 0.464 5.204 4.740 0.000 0.000 0.276 42 N C -0.136 175.219 175.510 -0.257 0.000 1.204 42 N CA -0.362 52.560 53.050 -0.214 0.000 0.974 42 N CB 1.355 39.772 38.487 -0.116 0.000 1.204 42 N HN 0.583 nan 8.380 nan 0.000 0.543 49 I N 3.614 124.109 120.570 -0.125 0.000 2.371 49 I HA 0.281 4.451 4.170 0.000 0.000 0.290 49 I C 0.277 176.370 176.117 -0.039 0.000 1.028 49 I CA -0.083 61.209 61.300 -0.013 0.000 1.345 49 I CB 0.815 38.849 38.000 0.057 0.000 1.407 49 I HN 0.333 nan 8.210 nan 0.000 0.501 50 K N 6.224 126.683 120.400 0.098 0.000 2.546 50 K HA 0.567 4.887 4.320 0.000 0.000 0.264 50 K C -1.833 174.935 176.600 0.280 0.000 0.937 50 K CA -1.094 55.288 56.287 0.157 0.000 0.833 50 K CB 2.473 35.096 32.500 0.206 0.000 1.378 50 K HN 0.525 nan 8.250 nan 0.000 0.432 51 Y N 1.619 121.957 120.300 0.064 0.000 2.390 51 Y HA 0.204 4.754 4.550 0.000 0.000 0.324 51 Y C -0.863 175.079 175.900 0.069 0.000 1.151 51 Y CA -0.508 57.633 58.100 0.068 0.000 1.053 51 Y CB 1.530 39.989 38.460 -0.003 0.000 1.277 51 Y HN 0.917 nan 8.280 nan 0.000 0.432 52 N N 3.505 122.032 118.700 -0.287 0.000 2.721 52 N HA -0.220 4.520 4.740 0.000 0.000 0.249 52 N C 0.957 176.554 175.510 0.145 0.000 1.072 52 N CA 1.421 54.426 53.050 -0.075 0.000 0.710 52 N CB -0.274 38.198 38.487 -0.024 0.000 0.993 52 N HN 0.904 nan 8.380 nan 0.000 0.547 53 E N -1.591 118.677 120.200 0.114 0.000 2.418 53 E HA -0.000 4.350 4.350 0.000 0.000 0.197 53 E C 0.464 177.090 176.600 0.043 0.000 1.026 53 E CA 0.789 57.259 56.400 0.117 0.000 0.862 53 E CB 0.037 29.847 29.700 0.183 0.000 0.799 53 E HN 0.219 nan 8.360 nan 0.000 0.518 54 S N -0.221 115.520 115.700 0.068 0.000 2.578 54 S HA 0.127 4.597 4.470 0.000 0.000 0.231 54 S C -0.379 174.256 174.600 0.059 0.000 0.994 54 S CA -0.644 57.563 58.200 0.012 0.000 0.956 54 S CB -0.154 63.052 63.200 0.011 0.000 0.870 54 S HN 0.334 nan 8.310 nan 0.000 0.494 55 Y N 3.327 123.646 120.300 0.031 0.000 2.346 55 Y HA 0.191 4.741 4.550 0.000 0.000 0.330 55 Y C 0.594 176.474 175.900 -0.035 0.000 1.178 55 Y CA -0.144 57.951 58.100 -0.008 0.000 1.331 55 Y CB 0.398 38.816 38.460 -0.070 0.000 1.253 55 Y HN 0.232 nan 8.280 nan 0.000 0.529 56 H N 6.451 125.227 119.070 -0.490 0.000 2.489 56 H HA 0.242 4.798 4.556 0.000 0.000 0.322 56 H C -1.259 173.877 175.328 -0.321 0.000 1.091 56 H CA -0.151 55.753 56.048 -0.239 0.000 1.291 56 H CB 0.741 30.344 29.762 -0.265 0.000 1.436 56 H HN 0.532 nan 8.280 nan 0.000 0.480 57 F N 2.541 122.543 119.950 0.086 0.000 2.546 57 F HA 0.285 4.812 4.527 0.000 0.000 0.320 57 F C -2.040 173.792 175.800 0.053 0.000 1.076 57 F CA -2.748 55.308 58.000 0.094 0.000 0.928 57 F CB 1.434 40.500 39.000 0.109 0.000 1.189 57 F HN 0.360 nan 8.300 nan 0.000 0.465 58 P HA 0.019 nan 4.420 nan 0.000 0.261 58 P C 0.867 178.265 177.300 0.162 0.000 1.173 58 P CA 0.603 63.789 63.100 0.143 0.000 0.760 58 P CB 0.635 32.418 31.700 0.138 0.000 0.783 59 I N 2.955 123.597 120.570 0.119 0.000 2.584 59 I HA -0.153 4.017 4.170 0.000 0.000 0.255 59 I C 0.444 176.642 176.117 0.136 0.000 1.145 59 I CA 0.961 62.336 61.300 0.125 0.000 1.462 59 I CB 0.009 38.072 38.000 0.104 0.000 1.102 59 I HN 0.491 nan 8.210 nan 0.000 0.433 60 c N -0.794 117.873 118.600 0.112 0.000 0.168 60 c HA -0.297 4.273 4.570 0.000 0.000 0.017 60 c C 2.188 176.418 174.090 0.234 0.000 0.171 60 c CA 0.281 56.683 56.329 0.121 0.000 0.499 60 c CB -1.881 40.691 42.510 0.105 0.000 3.212 60 c HN 0.533 nan 8.230 nan 0.000 1.118 61 S N 0.204 116.014 115.700 0.184 0.000 2.547 61 S HA -0.034 4.436 4.470 0.000 0.000 0.235 61 S C 1.442 176.088 174.600 0.078 0.000 0.980 61 S CA 1.123 59.422 58.200 0.166 0.000 0.941 61 S CB -0.239 62.996 63.200 0.057 0.000 0.763 61 S HN 0.553 nan 8.310 nan 0.000 0.532 62 V N 2.269 122.264 119.914 0.135 0.000 2.568 62 V HA -0.220 3.900 4.120 0.000 0.000 0.253 62 V C 1.938 178.023 176.094 -0.015 0.000 1.072 62 V CA 1.772 64.153 62.300 0.135 0.000 1.084 62 V CB -1.091 30.848 31.823 0.193 0.000 0.676 62 V HN 0.790 nan 8.190 nan 0.000 0.469 63 F N 1.567 121.465 119.950 -0.087 0.000 2.287 63 F HA -0.179 4.348 4.527 0.000 0.000 0.301 63 F C 1.956 177.665 175.800 -0.151 0.000 1.069 63 F CA 1.500 59.399 58.000 -0.169 0.000 1.372 63 F CB -0.799 38.144 39.000 -0.095 0.000 1.056 63 F HN 0.051 nan 8.300 nan 0.000 0.523 64 K N 0.417 120.248 120.400 -0.948 0.000 2.209 64 K HA -0.138 4.183 4.320 0.000 0.000 0.204 64 K C 1.808 178.261 176.600 -0.246 0.000 1.048 64 K CA 1.766 57.575 56.287 -0.797 0.000 0.940 64 K CB -0.627 31.519 32.500 -0.591 0.000 0.729 64 K HN 0.597 nan 8.250 nan 0.000 0.451 65 F N -0.138 119.764 119.950 -0.081 0.000 2.367 65 F HA 0.048 4.575 4.527 0.000 0.000 0.298 65 F C 1.407 177.349 175.800 0.236 0.000 1.094 65 F CA 0.638 58.715 58.000 0.128 0.000 1.409 65 F CB -0.594 38.517 39.000 0.185 0.000 1.064 65 F HN -0.180 nan 8.300 nan 0.000 0.528 66 L N 0.109 121.102 121.223 -0.384 0.000 2.056 66 L HA -0.144 4.196 4.340 0.000 0.000 0.207 66 L C 2.561 179.481 176.870 0.083 0.000 1.078 66 L CA 0.984 55.764 54.840 -0.100 0.000 0.749 66 L CB -0.787 41.165 42.059 -0.178 0.000 0.901 66 L HN 0.328 nan 8.230 nan 0.000 0.433 67 L N -0.432 120.790 121.223 -0.002 0.000 2.017 67 L HA -0.149 4.191 4.340 0.000 0.000 0.208 67 L C 2.346 179.210 176.870 -0.009 0.000 1.073 67 L CA 1.693 56.533 54.840 0.000 0.000 0.745 67 L CB -0.427 41.599 42.059 -0.056 0.000 0.894 67 L HN -0.087 nan 8.230 nan 0.000 0.432 68 V N 0.183 120.127 119.914 0.049 0.000 2.427 68 V HA -0.168 3.953 4.120 0.000 0.000 0.248 68 V C 2.629 178.829 176.094 0.177 0.000 1.051 68 V CA 1.613 63.983 62.300 0.116 0.000 1.048 68 V CB -1.481 30.425 31.823 0.138 0.000 0.666 68 V HN 0.646 nan 8.190 nan 0.000 0.456 69 G N -0.150 108.773 108.800 0.206 0.000 2.446 69 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 69 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 69 G C 1.783 176.449 174.900 -0.390 0.000 1.168 69 G CA 1.143 46.268 45.100 0.042 0.000 0.771 69 G HN 0.607 nan 8.290 nan 0.000 0.551 70 A N 0.792 123.181 122.820 -0.719 0.000 1.902 70 A HA 0.008 4.328 4.320 0.000 0.000 0.217 70 A C 2.363 179.655 177.584 -0.487 0.000 1.181 70 A CA 1.403 52.688 52.037 -1.253 0.000 0.623 70 A CB -0.285 18.317 19.000 -0.664 0.000 0.818 70 A HN 0.304 nan 8.150 nan 0.000 0.443 71 I N -0.173 120.300 120.570 -0.162 0.000 2.226 71 I HA -0.215 3.955 4.170 0.000 0.000 0.245 71 I C 2.433 178.663 176.117 0.188 0.000 1.100 71 I CA 1.255 62.604 61.300 0.080 0.000 1.374 71 I CB -1.171 36.916 38.000 0.147 0.000 1.057 71 I HN 0.312 nan 8.210 nan 0.000 0.413 72 L N 0.221 121.526 121.223 0.137 0.000 2.093 72 L HA -0.224 4.116 4.340 0.000 0.000 0.208 72 L C 2.431 179.322 176.870 0.035 0.000 1.085 72 L CA 1.456 56.427 54.840 0.218 0.000 0.755 72 L CB -0.643 41.584 42.059 0.280 0.000 0.904 72 L HN 0.346 nan 8.230 nan 0.000 0.435 73 D N -0.342 120.022 120.400 -0.058 0.000 2.117 73 D HA -0.284 4.356 4.640 0.000 0.000 0.197 73 D C 2.125 178.481 176.300 0.094 0.000 0.987 73 D CA 1.304 55.301 54.000 -0.004 0.000 0.829 73 D CB 0.008 40.779 40.800 -0.049 0.000 0.961 73 D HN 0.331 nan 8.370 nan 0.000 0.460 74 Y N 1.554 121.783 120.300 -0.119 0.000 2.128 74 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 74 Y C 1.071 176.939 175.900 -0.055 0.000 1.154 74 Y CA 1.870 59.875 58.100 -0.159 0.000 1.149 74 Y CB -0.496 37.761 38.460 -0.338 0.000 0.976 74 Y HN 0.011 nan 8.280 nan 0.000 0.505 78 N N 1.969 120.562 118.700 -0.178 0.000 2.725 78 N HA 0.029 4.769 4.740 0.000 0.000 0.248 78 N C -0.858 174.669 175.510 0.028 0.000 1.402 78 N CA -0.268 52.679 53.050 -0.171 0.000 0.766 78 N CB 1.850 40.051 38.487 -0.476 0.000 1.223 78 N HN 0.165 nan 8.380 nan 0.000 0.515 79 Q N 0.372 120.195 119.800 0.038 0.000 2.283 79 Q HA 0.018 4.358 4.340 0.000 0.000 0.301 79 Q C 1.019 177.100 176.000 0.135 0.000 1.063 79 Q CA 1.767 57.624 55.803 0.090 0.000 0.952 79 Q CB 0.374 29.144 28.738 0.052 0.000 1.166 79 Q HN 0.861 nan 8.270 nan 0.000 0.381 80 G N 4.374 113.274 108.800 0.166 0.000 2.194 80 G HA2 -0.335 3.625 3.960 0.000 0.000 0.236 80 G HA3 -0.335 3.625 3.960 0.000 0.000 0.236 80 G C 0.358 175.387 174.900 0.214 0.000 0.987 80 G CA 0.243 45.436 45.100 0.156 0.000 0.635 80 G HN 0.648 nan 8.290 nan 0.000 0.520 81 F N 1.368 121.395 119.950 0.129 0.000 2.161 81 F HA 0.129 4.656 4.527 0.000 0.000 0.300 81 F C 2.470 178.347 175.800 0.128 0.000 1.089 81 F CA 2.114 60.211 58.000 0.161 0.000 1.282 81 F CB -0.252 38.917 39.000 0.281 0.000 1.010 81 F HN 0.226 nan 8.300 nan 0.000 0.485 82 L N -0.372 120.925 121.223 0.123 0.000 2.191 82 L HA -0.210 4.130 4.340 0.000 0.000 0.212 82 L C 1.494 178.334 176.870 -0.050 0.000 1.103 82 L CA 1.306 56.154 54.840 0.014 0.000 0.769 82 L CB -0.604 41.528 42.059 0.121 0.000 0.908 82 L HN 0.078 nan 8.230 nan 0.000 0.438 83 D N -0.267 120.122 120.400 -0.019 0.000 2.339 83 D HA -0.024 4.616 4.640 0.000 0.000 0.217 83 D C 0.801 177.070 176.300 -0.053 0.000 1.050 83 D CA 0.229 54.214 54.000 -0.025 0.000 0.856 83 D CB 0.215 41.019 40.800 0.006 0.000 0.922 83 D HN 0.219 nan 8.370 nan 0.000 0.518 84 K N 1.897 122.233 120.400 -0.108 0.000 2.412 84 K HA 0.036 4.356 4.320 0.000 0.000 0.281 84 K C -0.171 176.359 176.600 -0.116 0.000 1.027 84 K CA -0.066 56.158 56.287 -0.106 0.000 0.989 84 K CB 0.600 33.003 32.500 -0.162 0.000 0.935 84 K HN -0.263 nan 8.250 nan 0.000 0.475 85 K N 4.825 125.188 120.400 -0.061 0.000 2.258 85 K HA 0.245 4.566 4.320 0.000 0.000 0.284 85 K C -0.473 176.097 176.600 -0.050 0.000 1.051 85 K CA -0.559 55.697 56.287 -0.052 0.000 0.923 85 K CB 0.783 33.266 32.500 -0.029 0.000 1.046 85 K HN 0.430 nan 8.250 nan 0.000 0.474 86 I N 5.219 125.755 120.570 -0.056 0.000 2.389 86 I HA 0.273 4.443 4.170 0.000 0.000 0.288 86 I C -2.370 173.729 176.117 -0.030 0.000 0.999 86 I CA -3.420 57.853 61.300 -0.045 0.000 1.129 86 I CB 1.059 39.022 38.000 -0.061 0.000 1.288 86 I HN 0.274 nan 8.210 nan 0.000 0.444 87 P HA 0.152 nan 4.420 nan 0.000 0.267 87 P C -0.505 176.787 177.300 -0.013 0.000 1.205 87 P CA -0.008 63.084 63.100 -0.013 0.000 0.765 87 P CB 0.502 32.198 31.700 -0.007 0.000 0.828 88 I N 3.832 124.394 120.570 -0.013 0.000 2.312 88 I HA 0.262 4.432 4.170 0.000 0.000 0.290 88 I C 0.416 176.528 176.117 -0.008 0.000 1.008 88 I CA -0.391 60.902 61.300 -0.012 0.000 1.226 88 I CB 0.190 38.182 38.000 -0.014 0.000 1.371 88 I HN 0.270 nan 8.210 nan 0.000 0.468 89 N N 4.448 123.145 118.700 -0.005 0.000 2.443 89 N HA 0.204 4.944 4.740 0.000 0.000 0.293 89 N C 0.806 176.315 175.510 -0.001 0.000 1.159 89 N CA -0.586 52.462 53.050 -0.002 0.000 0.904 89 N CB 1.511 39.998 38.487 -0.000 0.000 1.214 89 N HN 0.372 nan 8.380 nan 0.000 0.513 90 Q N 1.084 120.884 119.800 -0.000 0.000 2.096 90 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 90 Q C 0.611 176.613 176.000 0.004 0.000 0.982 90 Q CA 2.007 57.810 55.803 0.001 0.000 0.850 90 Q CB -0.270 28.469 28.738 0.001 0.000 0.901 90 Q HN 0.720 nan 8.270 nan 0.000 0.422 91 D N -0.839 119.564 120.400 0.005 0.000 2.310 91 D HA -0.158 4.483 4.640 0.000 0.000 0.212 91 D C 0.837 177.142 176.300 0.009 0.000 0.965 91 D CA 1.068 55.072 54.000 0.007 0.000 0.879 91 D CB -0.329 40.476 40.800 0.007 0.000 0.921 91 D HN 0.262 nan 8.370 nan 0.000 0.510 92 D N 0.146 120.549 120.400 0.006 0.000 2.144 92 D HA -0.075 4.565 4.640 0.000 0.000 0.200 92 D C 2.024 178.330 176.300 0.010 0.000 0.978 92 D CA 0.546 54.550 54.000 0.007 0.000 0.833 92 D CB 0.133 40.934 40.800 0.002 0.000 0.961 92 D HN 0.245 nan 8.370 nan 0.000 0.470 93 I N 0.420 120.994 120.570 0.007 0.000 2.193 93 I HA -0.003 4.167 4.170 0.000 0.000 0.240 93 I C 2.080 178.207 176.117 0.016 0.000 1.084 93 I CA 1.161 62.466 61.300 0.008 0.000 1.365 93 I CB -1.468 36.533 38.000 0.002 0.000 1.064 93 I HN 0.067 nan 8.210 nan 0.000 0.410 94 G N 1.872 110.681 108.800 0.015 0.000 2.583 94 G HA2 -0.368 3.592 3.960 0.000 0.000 0.292 94 G HA3 -0.368 3.592 3.960 0.000 0.000 0.292 94 G C 0.752 175.666 174.900 0.023 0.000 1.203 94 G CA 0.519 45.630 45.100 0.019 0.000 0.987 94 G HN 0.390 nan 8.290 nan 0.000 0.554 95 K N 0.252 120.670 120.400 0.030 0.000 2.437 95 K HA 0.390 4.710 4.320 0.000 0.000 0.205 95 K C 0.433 177.060 176.600 0.045 0.000 1.026 95 K CA -0.275 56.032 56.287 0.034 0.000 1.153 95 K CB 0.213 32.734 32.500 0.035 0.000 0.863 95 K HN 0.320 nan 8.250 nan 0.000 0.502 96 L N 0.737 121.987 121.223 0.046 0.000 2.361 96 L HA 0.094 4.434 4.340 0.000 0.000 0.278 96 L C 1.511 178.418 176.870 0.063 0.000 1.113 96 L CA -0.255 54.621 54.840 0.060 0.000 0.849 96 L CB 0.946 43.040 42.059 0.058 0.000 1.155 96 L HN 0.254 nan 8.230 nan 0.000 0.452 97 G N 2.468 111.320 108.800 0.087 0.000 2.494 97 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 97 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 97 G C 0.321 175.298 174.900 0.127 0.000 1.140 97 G CA 0.074 45.229 45.100 0.092 0.000 0.801 97 G HN 0.529 nan 8.290 nan 0.000 0.536 98 Y N 1.139 121.448 120.300 0.016 0.000 2.595 98 Y HA 0.525 5.075 4.550 0.000 0.000 0.336 98 Y C 0.114 176.016 175.900 0.004 0.000 0.996 98 Y CA -0.834 57.272 58.100 0.010 0.000 1.260 98 Y CB 0.881 39.347 38.460 0.010 0.000 1.108 98 Y HN 0.081 nan 8.280 nan 0.000 0.509 99 A N 7.930 130.569 122.820 -0.301 0.000 3.410 99 A HA 0.328 4.648 4.320 0.000 0.000 0.276 99 A C -2.229 175.194 177.584 -0.267 0.000 0.995 99 A CA -0.983 50.925 52.037 -0.215 0.000 0.934 99 A CB 0.082 19.030 19.000 -0.087 0.000 1.191 99 A HN 0.567 nan 8.150 nan 0.000 0.511 100 P HA -0.126 nan 4.420 nan 0.000 0.217 100 P C 1.109 178.326 177.300 -0.139 0.000 1.150 100 P CA 1.153 64.069 63.100 -0.306 0.000 0.832 100 P CB 0.331 31.805 31.700 -0.377 0.000 0.787 101 I N 0.020 120.530 120.570 -0.100 0.000 2.512 101 I HA -0.084 4.087 4.170 0.000 0.000 0.247 101 I C 2.593 178.691 176.117 -0.032 0.000 1.094 101 I CA 1.672 62.957 61.300 -0.026 0.000 1.427 101 I CB -1.783 36.240 38.000 0.038 0.000 1.149 101 I HN -0.030 nan 8.210 nan 0.000 0.438 102 T N -0.541 113.987 114.554 -0.043 0.000 2.788 102 T HA -0.128 4.222 4.350 0.000 0.000 0.268 102 T C 1.977 176.657 174.700 -0.033 0.000 1.044 102 T CA 1.097 63.178 62.100 -0.032 0.000 1.139 102 T CB -0.746 68.104 68.868 -0.029 0.000 0.867 102 T HN 0.251 nan 8.240 nan 0.000 0.454 103 A N 1.992 124.784 122.820 -0.046 0.000 2.070 103 A HA 0.014 4.335 4.320 0.000 0.000 0.220 103 A C 2.206 179.772 177.584 -0.030 0.000 1.159 103 A CA 1.017 53.030 52.037 -0.039 0.000 0.656 103 A CB -0.477 18.492 19.000 -0.051 0.000 0.800 103 A HN 0.621 nan 8.150 nan 0.000 0.453 104 K N -0.239 120.142 120.400 -0.030 0.000 2.444 104 K HA 0.117 4.437 4.320 0.000 0.000 0.193 104 K C -0.025 176.565 176.600 -0.017 0.000 1.024 104 K CA 0.123 56.397 56.287 -0.022 0.000 1.077 104 K CB 0.161 32.649 32.500 -0.020 0.000 0.833 104 K HN 0.363 nan 8.250 nan 0.000 0.517 105 N N 0.786 119.476 118.700 -0.017 0.000 2.305 105 N HA 0.059 4.799 4.740 0.000 0.000 0.248 105 N C -0.678 174.824 175.510 -0.014 0.000 1.290 105 N CA -0.008 53.033 53.050 -0.015 0.000 0.873 105 N CB 1.447 39.925 38.487 -0.015 0.000 1.261 105 N HN -0.147 nan 8.380 nan 0.000 0.504 106 V N 0.647 120.553 119.914 -0.013 0.000 2.585 106 V HA 0.204 4.324 4.120 0.000 0.000 0.296 106 V C 1.507 177.596 176.094 -0.008 0.000 1.035 106 V CA 1.101 63.395 62.300 -0.010 0.000 1.084 106 V CB 0.596 32.414 31.823 -0.009 0.000 0.953 106 V HN 0.630 nan 8.190 nan 0.000 0.483 107 G N 4.098 112.894 108.800 -0.007 0.000 2.176 107 G HA2 -0.221 3.740 3.960 0.000 0.000 0.253 107 G HA3 -0.221 3.740 3.960 0.000 0.000 0.253 107 G C 0.218 175.113 174.900 -0.008 0.000 0.979 107 G CA 0.500 45.596 45.100 -0.006 0.000 0.641 107 G HN 0.626 nan 8.290 nan 0.000 0.530 108 K N -0.410 119.984 120.400 -0.010 0.000 2.296 108 K HA 0.774 5.094 4.320 0.000 0.000 0.243 108 K C 0.243 176.834 176.600 -0.014 0.000 1.082 108 K CA -0.148 56.132 56.287 -0.012 0.000 0.929 108 K CB 1.104 33.596 32.500 -0.013 0.000 1.353 108 K HN 0.326 nan 8.250 nan 0.000 0.536 109 T N -1.414 113.130 114.554 -0.017 0.000 2.916 109 T HA 0.669 5.019 4.350 0.000 0.000 0.292 109 T C -0.659 174.026 174.700 -0.025 0.000 1.055 109 T CA -0.939 61.148 62.100 -0.021 0.000 1.009 109 T CB 0.761 69.616 68.868 -0.021 0.000 1.118 109 T HN 0.307 nan 8.240 nan 0.000 0.497 110 L N 1.994 123.198 121.223 -0.032 0.000 2.388 110 L HA 0.595 4.935 4.340 0.000 0.000 0.264 110 L C 0.797 177.636 176.870 -0.052 0.000 0.998 110 L CA -1.179 53.639 54.840 -0.036 0.000 0.817 110 L CB 2.697 44.738 42.059 -0.029 0.000 1.338 110 L HN 1.072 nan 8.230 nan 0.000 0.414 111 T N -1.732 112.790 114.554 -0.054 0.000 2.813 111 T HA 0.198 4.548 4.350 0.000 0.000 0.297 111 T C 1.492 176.130 174.700 -0.103 0.000 1.036 111 T CA -0.712 61.342 62.100 -0.077 0.000 1.044 111 T CB 0.972 69.806 68.868 -0.057 0.000 0.993 111 T HN 0.346 nan 8.240 nan 0.000 0.535 112 I N 1.102 121.561 120.570 -0.184 0.000 2.194 112 I HA -0.180 3.990 4.170 0.000 0.000 0.246 112 I C 2.795 178.856 176.117 -0.093 0.000 1.093 112 I CA 1.666 62.826 61.300 -0.232 0.000 1.355 112 I CB -1.594 36.089 38.000 -0.527 0.000 1.046 112 I HN 0.886 nan 8.210 nan 0.000 0.413 113 S N 0.067 115.753 115.700 -0.024 0.000 2.382 113 S HA -0.221 4.250 4.470 0.000 0.000 0.228 113 S C 1.933 176.589 174.600 0.093 0.000 1.027 113 S CA 1.351 59.614 58.200 0.105 0.000 0.991 113 S CB -0.056 63.228 63.200 0.140 0.000 0.823 113 S HN 0.489 nan 8.310 nan 0.000 0.469 114 Q N 0.049 119.868 119.800 0.032 0.000 2.170 114 Q HA -0.018 4.322 4.340 0.000 0.000 0.203 114 Q C 2.167 178.196 176.000 0.049 0.000 0.976 114 Q CA 1.338 57.163 55.803 0.037 0.000 0.858 114 Q CB -0.221 28.513 28.738 -0.007 0.000 0.907 114 Q HN 0.514 nan 8.270 nan 0.000 0.433 115 L N 0.468 121.681 121.223 -0.016 0.000 2.109 115 L HA -0.155 4.185 4.340 0.000 0.000 0.207 115 L C 1.908 178.719 176.870 -0.099 0.000 1.086 115 L CA 0.501 55.314 54.840 -0.044 0.000 0.760 115 L CB -0.328 41.692 42.059 -0.064 0.000 0.910 115 L HN 0.216 nan 8.230 nan 0.000 0.437 116 N N -0.293 118.312 118.700 -0.158 0.000 2.069 116 N HA -0.271 4.469 4.740 0.000 0.000 0.191 116 N C 1.753 176.942 175.510 -0.536 0.000 1.031 116 N CA 1.571 54.392 53.050 -0.382 0.000 0.852 116 N CB -0.530 37.623 38.487 -0.557 0.000 1.018 116 N HN 0.359 nan 8.380 nan 0.000 0.423 117 Y N 1.408 121.394 120.300 -0.523 0.000 2.128 117 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 117 Y C 2.278 178.079 175.900 -0.165 0.000 1.154 117 Y CA 2.096 60.028 58.100 -0.281 0.000 1.149 117 Y CB -0.511 37.944 38.460 -0.009 0.000 0.976 117 Y HN 0.088 nan 8.280 nan 0.000 0.505 118 A N 0.818 123.595 122.820 -0.071 0.000 1.883 118 A HA -0.173 4.147 4.320 0.000 0.000 0.217 118 A C 2.438 179.915 177.584 -0.177 0.000 1.186 118 A CA 2.173 54.133 52.037 -0.129 0.000 0.624 118 A CB -1.621 17.369 19.000 -0.017 0.000 0.822 118 A HN 0.685 nan 8.150 nan 0.000 0.444 119 A N -0.220 122.496 122.820 -0.173 0.000 1.902 119 A HA -0.064 4.256 4.320 0.000 0.000 0.217 119 A C 1.966 179.439 177.584 -0.185 0.000 1.181 119 A CA 1.633 53.570 52.037 -0.167 0.000 0.623 119 A CB -0.471 18.422 19.000 -0.178 0.000 0.818 119 A HN 0.413 nan 8.150 nan 0.000 0.443 120 I N -0.729 119.700 120.570 -0.235 0.000 2.493 120 I HA -0.130 4.040 4.170 0.000 0.000 0.254 120 I C 1.661 177.674 176.117 -0.173 0.000 1.160 120 I CA 1.041 62.228 61.300 -0.189 0.000 1.445 120 I CB -1.091 36.785 38.000 -0.207 0.000 1.086 120 I HN 0.177 nan 8.210 nan 0.000 0.433 121 L N 0.126 121.202 121.223 -0.245 0.000 2.627 121 L HA 0.073 4.413 4.340 0.000 0.000 0.233 121 L C 1.389 178.258 176.870 -0.001 0.000 1.144 121 L CA 0.551 55.289 54.840 -0.171 0.000 0.892 121 L CB -0.587 41.288 42.059 -0.307 0.000 1.039 121 L HN 0.185 nan 8.230 nan 0.000 0.442 122 S N -0.818 114.871 115.700 -0.018 0.000 3.315 122 S HA -0.208 4.262 4.470 0.000 0.000 0.283 122 S C 0.481 175.188 174.600 0.178 0.000 1.279 122 S CA 0.602 58.838 58.200 0.059 0.000 0.984 122 S CB -1.328 61.901 63.200 0.048 0.000 1.184 122 S HN 0.646 nan 8.310 nan 0.000 0.653 123 D N 1.272 121.717 120.400 0.075 0.000 2.412 123 D HA 0.238 4.878 4.640 0.000 0.000 0.257 123 D C 1.103 177.430 176.300 0.044 0.000 1.217 123 D CA 0.717 54.735 54.000 0.030 0.000 0.897 123 D CB 0.916 41.682 40.800 -0.057 0.000 1.132 123 D HN 0.353 nan 8.370 nan 0.000 0.493 124 S N 4.633 120.388 115.700 0.091 0.000 2.357 124 S HA -0.051 4.420 4.470 0.000 0.000 0.221 124 S C -0.994 173.639 174.600 0.056 0.000 1.031 124 S CA 0.649 58.902 58.200 0.088 0.000 0.982 124 S CB -0.413 62.856 63.200 0.114 0.000 0.853 124 S HN 0.557 nan 8.310 nan 0.000 0.458 125 P HA -0.020 nan 4.420 nan 0.000 0.216 125 P C 1.419 178.724 177.300 0.009 0.000 1.150 125 P CA 1.373 64.485 63.100 0.020 0.000 0.837 125 P CB -0.125 31.578 31.700 0.005 0.000 0.786 126 A N -0.563 122.253 122.820 -0.006 0.000 1.908 126 A HA -0.212 4.108 4.320 0.000 0.000 0.218 126 A C 2.357 179.930 177.584 -0.019 0.000 1.181 126 A CA 2.357 54.381 52.037 -0.022 0.000 0.627 126 A CB -1.591 17.385 19.000 -0.040 0.000 0.818 126 A HN 0.138 nan 8.150 nan 0.000 0.445 127 S N 0.518 116.213 115.700 -0.008 0.000 2.356 127 S HA -0.158 4.312 4.470 0.000 0.000 0.223 127 S C 1.883 176.523 174.600 0.067 0.000 1.032 127 S CA 1.434 59.638 58.200 0.006 0.000 1.005 127 S CB -0.479 62.736 63.200 0.026 0.000 0.867 127 S HN 0.675 nan 8.310 nan 0.000 0.449 128 N N 1.523 120.267 118.700 0.072 0.000 2.166 128 N HA 0.064 4.804 4.740 0.000 0.000 0.186 128 N C 1.593 177.125 175.510 0.036 0.000 1.019 128 N CA 0.819 53.908 53.050 0.065 0.000 0.856 128 N CB -0.467 38.050 38.487 0.050 0.000 0.993 128 N HN 0.384 nan 8.380 nan 0.000 0.426 129 I N 0.651 121.232 120.570 0.019 0.000 2.226 129 I HA -0.238 3.933 4.170 0.000 0.000 0.245 129 I C 1.959 178.078 176.117 0.003 0.000 1.100 129 I CA 0.855 62.158 61.300 0.005 0.000 1.374 129 I CB -0.185 37.809 38.000 -0.009 0.000 1.057 129 I HN 0.082 nan 8.210 nan 0.000 0.413 130 L N -0.260 120.964 121.223 0.001 0.000 2.046 130 L HA -0.188 4.152 4.340 0.000 0.000 0.208 130 L C 2.602 179.479 176.870 0.013 0.000 1.077 130 L CA 0.941 55.781 54.840 0.001 0.000 0.747 130 L CB -0.573 41.478 42.059 -0.014 0.000 0.896 130 L HN 0.077 nan 8.230 nan 0.000 0.432 131 V N -0.044 119.891 119.914 0.035 0.000 2.287 131 V HA -0.331 3.789 4.120 0.000 0.000 0.248 131 V C 2.712 178.811 176.094 0.008 0.000 1.053 131 V CA 2.008 64.331 62.300 0.038 0.000 1.027 131 V CB -0.652 31.213 31.823 0.070 0.000 0.646 131 V HN 0.463 nan 8.190 nan 0.000 0.447 132 R N -0.061 120.445 120.500 0.011 0.000 2.073 132 R HA -0.165 4.175 4.340 0.000 0.000 0.234 132 R C 2.248 178.544 176.300 -0.006 0.000 1.134 132 R CA 1.657 57.758 56.100 0.003 0.000 0.952 132 R CB -0.180 30.125 30.300 0.008 0.000 0.850 132 R HN 0.476 nan 8.270 nan 0.000 0.433 133 E N 0.680 120.883 120.200 0.005 0.000 2.268 133 E HA -0.165 4.185 4.350 0.000 0.000 0.195 133 E C 1.813 178.373 176.600 -0.067 0.000 0.995 133 E CA 0.510 56.930 56.400 0.033 0.000 0.836 133 E CB -0.114 29.642 29.700 0.094 0.000 0.763 133 E HN 0.271 nan 8.360 nan 0.000 0.491 134 L N -0.205 120.945 121.223 -0.121 0.000 2.313 134 L HA 0.073 4.413 4.340 0.000 0.000 0.214 134 L C 1.298 178.042 176.870 -0.210 0.000 1.119 134 L CA 1.713 56.383 54.840 -0.283 0.000 0.809 134 L CB 0.102 42.071 42.059 -0.150 0.000 0.933 134 L HN 0.254 nan 8.230 nan 0.000 0.449 135 G N -2.109 106.630 108.800 -0.102 0.000 2.175 135 G HA2 0.176 4.136 3.960 0.000 0.000 0.182 135 G HA3 0.176 4.136 3.960 0.000 0.000 0.182 135 G C 0.755 175.642 174.900 -0.021 0.000 1.003 135 G CA -0.204 44.868 45.100 -0.048 0.000 0.666 135 G HN 1.219 nan 8.290 nan 0.000 0.506 136 G N -1.482 107.307 108.800 -0.019 0.000 2.592 136 G HA2 0.085 4.045 3.960 0.000 0.000 0.684 136 G HA3 0.085 4.045 3.960 0.000 0.000 0.684 136 G C 0.693 175.594 174.900 0.001 0.000 1.291 136 G CA -0.107 44.990 45.100 -0.006 0.000 0.891 136 G HN 1.010 nan 8.290 nan 0.000 0.544 137 L N 0.223 121.445 121.223 -0.001 0.000 2.141 137 L HA -0.080 4.260 4.340 0.000 0.000 0.209 137 L C 3.138 180.012 176.870 0.006 0.000 1.094 137 L CA 1.965 56.805 54.840 -0.001 0.000 0.763 137 L CB -0.403 41.641 42.059 -0.025 0.000 0.908 137 L HN 0.717 nan 8.230 nan 0.000 0.437 138 Q N -0.190 119.612 119.800 0.003 0.000 2.084 138 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 138 Q C 1.950 177.963 176.000 0.022 0.000 0.978 138 Q CA 1.406 57.213 55.803 0.008 0.000 0.844 138 Q CB -0.152 28.588 28.738 0.003 0.000 0.898 138 Q HN 0.506 nan 8.270 nan 0.000 0.426 139 N N 0.727 119.441 118.700 0.022 0.000 2.166 139 N HA -0.137 4.603 4.740 0.000 0.000 0.186 139 N C 1.700 177.253 175.510 0.072 0.000 1.019 139 N CA 0.703 53.775 53.050 0.037 0.000 0.856 139 N CB -0.281 38.216 38.487 0.016 0.000 0.993 139 N HN 0.132 nan 8.380 nan 0.000 0.426 140 L N 1.808 123.070 121.223 0.065 0.000 2.017 140 L HA -0.070 4.270 4.340 0.000 0.000 0.208 140 L C 1.574 178.525 176.870 0.136 0.000 1.073 140 L CA 1.726 56.632 54.840 0.111 0.000 0.745 140 L CB -0.900 41.216 42.059 0.094 0.000 0.894 140 L HN 0.105 nan 8.230 nan 0.000 0.432 141 N N -0.072 118.673 118.700 0.074 0.000 2.166 141 N HA -0.184 4.556 4.740 0.000 0.000 0.186 141 N C 1.754 177.293 175.510 0.048 0.000 1.019 141 N CA 1.315 54.395 53.050 0.049 0.000 0.856 141 N CB -0.171 38.327 38.487 0.018 0.000 0.993 141 N HN 0.483 nan 8.380 nan 0.000 0.426 142 K N 0.190 120.625 120.400 0.058 0.000 2.032 142 K HA -0.147 4.173 4.320 0.000 0.000 0.209 142 K C 1.932 178.575 176.600 0.073 0.000 1.048 142 K CA 1.000 57.317 56.287 0.050 0.000 0.927 142 K CB -0.335 32.194 32.500 0.048 0.000 0.712 142 K HN 0.111 nan 8.250 nan 0.000 0.441 143 F N 1.970 121.911 119.950 -0.015 0.000 2.134 143 F HA -0.148 4.379 4.527 0.000 0.000 0.299 143 F C 1.915 177.711 175.800 -0.007 0.000 1.097 143 F CA 1.171 59.163 58.000 -0.014 0.000 1.264 143 F CB -0.189 38.808 39.000 -0.005 0.000 1.001 143 F HN -0.097 nan 8.300 nan 0.000 0.479 144 I N 0.299 120.850 120.570 -0.031 0.000 2.208 144 I HA -0.364 3.806 4.170 0.000 0.000 0.245 144 I C 2.296 178.316 176.117 -0.161 0.000 1.097 144 I CA 1.697 62.926 61.300 -0.119 0.000 1.363 144 I CB -0.533 37.466 38.000 -0.001 0.000 1.051 144 I HN 0.115 nan 8.210 nan 0.000 0.413 145 K N 0.710 121.049 120.400 -0.101 0.000 2.097 145 K HA -0.214 4.106 4.320 0.000 0.000 0.206 145 K C 2.147 178.669 176.600 -0.129 0.000 1.049 145 K CA 1.210 57.444 56.287 -0.088 0.000 0.933 145 K CB -0.141 32.330 32.500 -0.048 0.000 0.717 145 K HN 0.169 nan 8.250 nan 0.000 0.442 146 K N 1.125 121.415 120.400 -0.183 0.000 2.152 146 K HA -0.110 4.210 4.320 0.000 0.000 0.206 146 K C 1.774 178.223 176.600 -0.251 0.000 1.048 146 K CA 1.001 57.168 56.287 -0.199 0.000 0.933 146 K CB -0.006 32.371 32.500 -0.206 0.000 0.721 146 K HN 0.109 nan 8.250 nan 0.000 0.447 147 L N -0.413 120.586 121.223 -0.374 0.000 2.362 147 L HA -0.057 4.283 4.340 0.000 0.000 0.219 147 L C 1.242 178.032 176.870 -0.133 0.000 1.134 147 L CA 0.986 55.655 54.840 -0.285 0.000 0.807 147 L CB -0.179 41.690 42.059 -0.317 0.000 0.927 147 L HN 0.668 nan 8.230 nan 0.000 0.447 148 G N -0.440 108.293 108.800 -0.112 0.000 2.159 148 G HA2 -0.245 3.715 3.960 0.000 0.000 0.227 148 G HA3 -0.245 3.715 3.960 0.000 0.000 0.227 148 G C -0.016 174.854 174.900 -0.051 0.000 0.986 148 G CA 0.100 45.163 45.100 -0.062 0.000 0.651 148 G HN 0.336 nan 8.290 nan 0.000 0.523 149 D N 0.479 120.841 120.400 -0.063 0.000 2.380 149 D HA 0.406 5.046 4.640 0.000 0.000 0.230 149 D C 0.901 177.181 176.300 -0.034 0.000 1.154 149 D CA -0.492 53.482 54.000 -0.043 0.000 0.859 149 D CB -0.184 40.592 40.800 -0.040 0.000 1.045 149 D HN 0.343 nan 8.370 nan 0.000 0.495 150 N N 2.485 121.171 118.700 -0.023 0.000 2.214 150 N HA 0.086 4.826 4.740 0.000 0.000 0.214 150 N C 0.035 175.553 175.510 0.013 0.000 1.132 150 N CA -0.261 52.783 53.050 -0.010 0.000 0.856 150 N CB 0.928 39.408 38.487 -0.011 0.000 1.020 150 N HN 0.270 nan 8.380 nan 0.000 0.509 151 D N -0.333 120.077 120.400 0.017 0.000 2.431 151 D HA 0.027 4.667 4.640 0.000 0.000 0.227 151 D C 0.082 176.439 176.300 0.095 0.000 1.030 151 D CA 0.764 54.806 54.000 0.069 0.000 0.897 151 D CB 0.227 41.014 40.800 -0.021 0.000 1.058 151 D HN -0.007 nan 8.370 nan 0.000 0.500 152 T N 2.614 117.191 114.554 0.037 0.000 2.779 152 T HA 0.240 4.590 4.350 0.000 0.000 0.296 152 T C 0.309 175.026 174.700 0.028 0.000 0.938 152 T CA -0.024 62.099 62.100 0.037 0.000 1.119 152 T CB 0.909 69.785 68.868 0.013 0.000 0.891 152 T HN -0.079 nan 8.240 nan 0.000 0.526 153 I N 5.383 125.971 120.570 0.029 0.000 2.420 153 I HA 0.407 4.577 4.170 0.000 0.000 0.282 153 I C -0.123 175.976 176.117 -0.029 0.000 1.019 153 I CA -0.614 60.685 61.300 -0.002 0.000 1.130 153 I CB 0.969 38.964 38.000 -0.009 0.000 1.262 153 I HN 0.567 nan 8.210 nan 0.000 0.454 154 I N 5.800 126.342 120.570 -0.046 0.000 2.378 154 I HA 0.293 4.463 4.170 0.000 0.000 0.291 154 I C 0.969 177.026 176.117 -0.099 0.000 0.992 154 I CA -0.078 61.161 61.300 -0.100 0.000 1.154 154 I CB 2.021 39.951 38.000 -0.116 0.000 1.315 154 I HN 0.615 nan 8.210 nan 0.000 0.448 155 T N 1.414 115.896 114.554 -0.121 0.000 3.058 155 T HA 0.676 5.026 4.350 0.000 0.000 0.278 155 T C 0.032 174.667 174.700 -0.108 0.000 0.974 155 T CA -0.226 61.819 62.100 -0.091 0.000 0.893 155 T CB 0.495 69.325 68.868 -0.063 0.000 1.138 155 T HN 0.622 nan 8.240 nan 0.000 0.529 156 A N 1.409 124.124 122.820 -0.174 0.000 2.599 156 A HA 0.705 5.025 4.320 0.000 0.000 0.290 156 A C -1.341 176.067 177.584 -0.294 0.000 1.101 156 A CA -0.676 51.252 52.037 -0.181 0.000 0.674 156 A CB 1.117 20.026 19.000 -0.152 0.000 1.277 156 A HN 0.311 nan 8.150 nan 0.000 0.419 157 D N 0.033 120.304 120.400 -0.214 0.000 2.509 157 D HA 0.451 5.091 4.640 0.000 0.000 0.275 157 D C -0.374 175.824 176.300 -0.170 0.000 1.189 157 D CA -0.373 53.497 54.000 -0.217 0.000 1.098 157 D CB 0.018 40.793 40.800 -0.042 0.000 1.177 157 D HN 0.343 nan 8.370 nan 0.000 0.599 158 E N 0.097 120.281 120.200 -0.027 0.000 2.283 158 E HA 0.213 4.563 4.350 0.000 0.000 0.278 158 E C -1.571 175.020 176.600 -0.016 0.000 1.027 158 E CA -1.584 54.811 56.400 -0.008 0.000 0.843 158 E CB 1.587 31.343 29.700 0.094 0.000 1.062 158 E HN 0.378 nan 8.360 nan 0.000 0.401 159 P HA 0.088 nan 4.420 nan 0.000 0.267 159 P C 0.858 177.886 177.300 -0.453 0.000 1.289 159 P CA 0.198 63.222 63.100 -0.126 0.000 0.866 159 P CB 0.473 32.174 31.700 0.002 0.000 1.309 160 E N 0.635 120.622 120.200 -0.355 0.000 2.160 160 E HA -0.185 4.165 4.350 0.000 0.000 0.195 160 E C 1.757 177.995 176.600 -0.604 0.000 0.991 160 E CA 0.581 56.679 56.400 -0.503 0.000 0.810 160 E CB -0.493 29.151 29.700 -0.093 0.000 0.742 160 E HN 0.037 nan 8.360 nan 0.000 0.466 161 I N 1.828 122.136 120.570 -0.437 0.000 2.502 161 I HA -0.285 3.885 4.170 0.000 0.000 0.258 161 I C 1.295 177.214 176.117 -0.329 0.000 1.172 161 I CA 1.326 62.400 61.300 -0.377 0.000 1.430 161 I CB -0.215 37.492 38.000 -0.487 0.000 1.086 161 I HN 0.119 nan 8.210 nan 0.000 0.440 162 N N -0.356 118.051 118.700 -0.488 0.000 2.494 162 N HA -0.086 4.654 4.740 0.000 0.000 0.182 162 N C -0.505 174.956 175.510 -0.082 0.000 1.076 162 N CA 0.498 53.378 53.050 -0.283 0.000 0.908 162 N CB -0.068 38.278 38.487 -0.235 0.000 0.967 162 N HN 0.337 nan 8.380 nan 0.000 0.449 163 Y N 0.717 121.035 120.300 0.030 0.000 2.341 163 Y HA 0.354 4.904 4.550 0.000 0.000 0.340 163 Y C 1.146 177.074 175.900 0.047 0.000 0.997 163 Y CA -1.536 56.594 58.100 0.051 0.000 1.149 163 Y CB 0.508 38.985 38.460 0.028 0.000 1.171 163 Y HN -0.175 nan 8.280 nan 0.000 0.494 164 T N 0.079 114.779 114.554 0.243 0.000 2.858 164 T HA 0.725 5.076 4.350 0.000 0.000 0.285 164 T C -0.726 174.020 174.700 0.077 0.000 1.052 164 T CA -1.185 60.975 62.100 0.100 0.000 1.009 164 T CB 2.172 71.050 68.868 0.016 0.000 1.241 164 T HN 0.531 nan 8.240 nan 0.000 0.542 165 Q N 0.151 119.916 119.800 -0.060 0.000 2.394 165 Q HA 0.367 4.707 4.340 0.000 0.000 0.273 165 Q C -2.158 173.654 176.000 -0.313 0.000 1.089 165 Q CA -2.447 53.278 55.803 -0.131 0.000 0.812 165 Q CB 2.416 31.116 28.738 -0.064 0.000 1.353 165 Q HN 0.353 nan 8.270 nan 0.000 0.438 166 P HA -0.199 nan 4.420 nan 0.000 0.216 166 P C 0.381 177.394 177.300 -0.478 0.000 1.150 166 P CA 1.517 64.253 63.100 -0.606 0.000 0.843 166 P CB 0.261 31.526 31.700 -0.725 0.000 0.787 167 H N -2.493 116.474 119.070 -0.171 0.000 2.549 167 H HA 0.326 4.882 4.556 0.000 0.000 0.279 167 H C 0.353 175.579 175.328 -0.170 0.000 1.018 167 H CA 0.014 55.965 56.048 -0.163 0.000 1.175 167 H CB 0.130 29.822 29.762 -0.116 0.000 1.485 167 H HN 0.051 nan 8.280 nan 0.000 0.543 168 S N 0.712 116.360 115.700 -0.086 0.000 2.475 168 S HA 0.201 4.671 4.470 0.000 0.000 0.298 168 S C 0.827 175.335 174.600 -0.153 0.000 1.119 168 S CA -0.709 57.428 58.200 -0.105 0.000 1.085 168 S CB 0.850 64.006 63.200 -0.073 0.000 1.028 168 S HN 0.186 nan 8.310 nan 0.000 0.489 169 N N 3.177 121.763 118.700 -0.191 0.000 2.398 169 N HA 0.130 4.870 4.740 0.000 0.000 0.188 169 N C 0.010 175.463 175.510 -0.094 0.000 1.122 169 N CA 0.091 53.011 53.050 -0.216 0.000 0.866 169 N CB -0.164 38.059 38.487 -0.439 0.000 0.970 169 N HN 0.559 nan 8.380 nan 0.000 0.462 170 I N 2.072 122.594 120.570 -0.079 0.000 2.752 170 I HA -0.097 4.073 4.170 0.000 0.000 0.289 170 I C 0.644 176.738 176.117 -0.038 0.000 1.197 170 I CA 0.372 61.641 61.300 -0.051 0.000 1.432 170 I CB -0.437 37.536 38.000 -0.045 0.000 1.359 170 I HN 0.172 nan 8.210 nan 0.000 0.571 171 N N 3.775 122.451 118.700 -0.040 0.000 2.725 171 N HA -0.217 4.523 4.740 0.000 0.000 0.249 171 N C -0.240 175.272 175.510 0.002 0.000 1.103 171 N CA 0.954 53.976 53.050 -0.046 0.000 0.707 171 N CB -0.772 37.671 38.487 -0.073 0.000 1.043 171 N HN 0.650 nan 8.380 nan 0.000 0.553 172 K N -0.903 119.520 120.400 0.038 0.000 2.400 172 K HA 0.704 5.025 4.320 0.000 0.000 0.246 172 K C 0.163 176.846 176.600 0.138 0.000 0.995 172 K CA -0.570 55.779 56.287 0.103 0.000 0.840 172 K CB 2.592 35.161 32.500 0.115 0.000 1.293 172 K HN 0.032 nan 8.250 nan 0.000 0.445 173 T N -0.399 114.239 114.554 0.140 0.000 2.778 173 T HA 0.459 4.809 4.350 0.000 0.000 0.293 173 T C -1.290 173.399 174.700 -0.018 0.000 1.144 173 T CA -0.511 61.624 62.100 0.058 0.000 1.010 173 T CB 1.594 70.497 68.868 0.057 0.000 1.325 173 T HN 0.732 nan 8.240 nan 0.000 0.515 174 T N 0.219 114.699 114.554 -0.123 0.000 2.940 174 T HA 0.583 4.933 4.350 0.000 0.000 0.288 174 T C -2.178 172.507 174.700 -0.025 0.000 1.033 174 T CA -1.827 60.217 62.100 -0.093 0.000 1.033 174 T CB 1.349 70.063 68.868 -0.257 0.000 1.079 174 T HN 0.282 nan 8.240 nan 0.000 0.496 175 P HA -0.077 nan 4.420 nan 0.000 0.216 175 P C 1.480 178.729 177.300 -0.084 0.000 1.150 175 P CA 1.041 64.125 63.100 -0.027 0.000 0.837 175 P CB 0.153 31.854 31.700 0.002 0.000 0.786 176 K N -0.304 119.929 120.400 -0.279 0.000 2.026 176 K HA -0.123 4.197 4.320 0.000 0.000 0.208 176 K C 2.020 178.406 176.600 -0.357 0.000 1.048 176 K CA 1.575 57.431 56.287 -0.719 0.000 0.929 176 K CB -0.631 31.423 32.500 -0.743 0.000 0.713 176 K HN -0.046 nan 8.250 nan 0.000 0.439 177 A N 1.049 123.755 122.820 -0.191 0.000 1.877 177 A HA -0.149 4.171 4.320 0.000 0.000 0.216 177 A C 2.060 179.654 177.584 0.016 0.000 1.186 177 A CA 1.441 53.426 52.037 -0.087 0.000 0.620 177 A CB -0.526 18.430 19.000 -0.073 0.000 0.822 177 A HN 0.414 nan 8.150 nan 0.000 0.443 178 I N -0.424 120.179 120.570 0.056 0.000 2.546 178 I HA -0.114 4.056 4.170 0.000 0.000 0.255 178 I C 2.245 178.530 176.117 0.279 0.000 1.163 178 I CA 1.936 63.354 61.300 0.196 0.000 1.457 178 I CB -0.253 37.864 38.000 0.196 0.000 1.092 178 I HN 0.282 nan 8.210 nan 0.000 0.434 179 T N 0.141 114.801 114.554 0.176 0.000 2.851 179 T HA -0.089 4.261 4.350 0.000 0.000 0.262 179 T C 1.905 176.745 174.700 0.232 0.000 1.043 179 T CA 0.950 63.178 62.100 0.213 0.000 1.140 179 T CB -0.080 68.957 68.868 0.281 0.000 0.872 179 T HN 0.273 nan 8.240 nan 0.000 0.446 180 K N 1.064 121.565 120.400 0.169 0.000 2.103 180 K HA -0.150 4.170 4.320 0.000 0.000 0.207 180 K C 1.947 178.675 176.600 0.214 0.000 1.048 180 K CA 1.468 57.855 56.287 0.168 0.000 0.930 180 K CB -0.187 32.353 32.500 0.066 0.000 0.716 180 K HN 0.271 nan 8.250 nan 0.000 0.444 181 D N 0.990 121.522 120.400 0.220 0.000 2.097 181 D HA -0.152 4.488 4.640 0.000 0.000 0.195 181 D C 1.837 178.341 176.300 0.341 0.000 0.989 181 D CA 0.871 55.036 54.000 0.275 0.000 0.827 181 D CB -0.181 40.827 40.800 0.347 0.000 0.966 181 D HN 0.152 nan 8.370 nan 0.000 0.456 182 I N -0.365 120.395 120.570 0.317 0.000 2.315 182 I HA -0.285 3.885 4.170 0.000 0.000 0.248 182 I C 2.171 178.364 176.117 0.126 0.000 1.117 182 I CA 0.913 62.245 61.300 0.054 0.000 1.404 182 I CB 0.040 37.815 38.000 -0.374 0.000 1.071 182 I HN -0.029 nan 8.210 nan 0.000 0.419 183 Y N 1.561 121.923 120.300 0.104 0.000 2.200 183 Y HA -0.303 4.247 4.550 0.000 0.000 0.290 183 Y C 2.537 178.528 175.900 0.151 0.000 1.137 183 Y CA 2.113 60.324 58.100 0.186 0.000 1.163 183 Y CB -0.146 38.433 38.460 0.198 0.000 0.988 183 Y HN 0.022 nan 8.280 nan 0.000 0.518 184 K N 0.083 120.641 120.400 0.264 0.000 2.057 184 K HA -0.163 4.157 4.320 0.000 0.000 0.207 184 K C 1.961 178.549 176.600 -0.021 0.000 1.049 184 K CA 1.673 58.047 56.287 0.145 0.000 0.931 184 K CB -0.324 32.253 32.500 0.129 0.000 0.714 184 K HN 0.404 nan 8.250 nan 0.000 0.440 185 L N 0.084 121.253 121.223 -0.090 0.000 2.093 185 L HA -0.132 4.208 4.340 0.000 0.000 0.208 185 L C 2.497 179.137 176.870 -0.384 0.000 1.085 185 L CA 1.285 55.928 54.840 -0.328 0.000 0.755 185 L CB -0.354 41.298 42.059 -0.678 0.000 0.904 185 L HN 0.297 nan 8.230 nan 0.000 0.435 186 A N -1.248 121.365 122.820 -0.345 0.000 1.975 186 A HA -0.010 4.310 4.320 0.000 0.000 0.215 186 A C 1.512 178.618 177.584 -0.798 0.000 1.170 186 A CA 1.020 52.740 52.037 -0.528 0.000 0.656 186 A CB -0.131 18.357 19.000 -0.854 0.000 0.821 186 A HN 0.390 nan 8.150 nan 0.000 0.449 187 F N -1.525 118.291 119.950 -0.222 0.000 2.817 187 F HA 0.330 4.857 4.527 0.000 0.000 0.333 187 F C 1.538 177.246 175.800 -0.155 0.000 1.085 187 F CA -0.474 57.361 58.000 -0.275 0.000 1.170 187 F CB -0.308 38.293 39.000 -0.665 0.000 1.066 187 F HN 0.197 nan 8.300 nan 0.000 0.564 188 G N 0.721 109.537 108.800 0.027 0.000 2.531 188 G HA2 0.195 4.155 3.960 0.000 0.000 0.253 188 G HA3 0.195 4.155 3.960 0.000 0.000 0.253 188 G C 0.344 175.280 174.900 0.059 0.000 1.439 188 G CA -0.202 44.945 45.100 0.079 0.000 1.056 188 G HN 0.221 nan 8.290 nan 0.000 0.555 189 N N -0.778 117.956 118.700 0.057 0.000 2.275 189 N HA 0.097 4.837 4.740 0.000 0.000 0.236 189 N C 1.151 176.685 175.510 0.040 0.000 1.154 189 N CA 0.122 53.201 53.050 0.048 0.000 0.866 189 N CB 0.039 38.555 38.487 0.048 0.000 1.093 189 N HN 0.516 nan 8.380 nan 0.000 0.515 190 I N -3.067 117.525 120.570 0.038 0.000 2.810 190 I HA 0.299 4.469 4.170 0.000 0.000 0.262 190 I C 0.396 176.554 176.117 0.069 0.000 1.131 190 I CA 0.186 61.519 61.300 0.056 0.000 1.453 190 I CB -0.002 38.030 38.000 0.053 0.000 1.161 190 I HN -0.146 nan 8.210 nan 0.000 0.444 191 L N 2.481 123.734 121.223 0.051 0.000 2.357 191 L HA 0.330 4.670 4.340 0.000 0.000 0.273 191 L C -0.383 176.523 176.870 0.060 0.000 1.080 191 L CA -0.830 54.038 54.840 0.047 0.000 0.803 191 L CB 0.767 42.859 42.059 0.054 0.000 1.174 191 L HN 0.343 nan 8.230 nan 0.000 0.443 192 D N 0.870 121.322 120.400 0.086 0.000 2.451 192 D HA 0.060 4.700 4.640 0.000 0.000 0.259 192 D C 0.767 177.140 176.300 0.122 0.000 1.201 192 D CA -0.614 53.446 54.000 0.099 0.000 1.028 192 D CB 0.742 41.603 40.800 0.102 0.000 1.095 192 D HN 0.407 nan 8.370 nan 0.000 0.539 193 K N -0.207 120.246 120.400 0.089 0.000 2.044 193 K HA -0.278 4.042 4.320 0.000 0.000 0.210 193 K C 1.874 178.509 176.600 0.057 0.000 1.049 193 K CA 1.682 58.011 56.287 0.069 0.000 0.927 193 K CB -0.117 32.413 32.500 0.050 0.000 0.713 193 K HN 0.417 nan 8.250 nan 0.000 0.443 194 K N -0.516 119.912 120.400 0.047 0.000 2.103 194 K HA -0.200 4.120 4.320 0.000 0.000 0.207 194 K C 1.834 178.370 176.600 -0.107 0.000 1.048 194 K CA 1.976 58.231 56.287 -0.053 0.000 0.930 194 K CB -0.078 32.352 32.500 -0.117 0.000 0.716 194 K HN 0.348 nan 8.250 nan 0.000 0.444 195 H N -0.201 118.888 119.070 0.032 0.000 2.448 195 H HA 0.076 4.633 4.556 0.000 0.000 0.292 195 H C 1.706 177.075 175.328 0.068 0.000 1.035 195 H CA 1.058 57.139 56.048 0.055 0.000 1.349 195 H CB 0.285 30.088 29.762 0.068 0.000 1.425 195 H HN 0.135 nan 8.280 nan 0.000 0.539 196 K N 0.405 120.895 120.400 0.151 0.000 2.032 196 K HA -0.156 4.164 4.320 0.000 0.000 0.209 196 K C 1.360 178.019 176.600 0.098 0.000 1.048 196 K CA 1.633 57.981 56.287 0.102 0.000 0.927 196 K CB -0.001 32.527 32.500 0.046 0.000 0.712 196 K HN 0.290 nan 8.250 nan 0.000 0.441 197 D N 0.868 121.293 120.400 0.041 0.000 2.144 197 D HA -0.123 4.517 4.640 0.000 0.000 0.199 197 D C 1.879 178.137 176.300 -0.068 0.000 0.984 197 D CA 0.979 54.975 54.000 -0.007 0.000 0.834 197 D CB -0.146 40.636 40.800 -0.031 0.000 0.955 197 D HN 0.200 nan 8.370 nan 0.000 0.465 198 I N -0.026 120.486 120.570 -0.097 0.000 2.252 198 I HA -0.230 3.940 4.170 0.000 0.000 0.245 198 I C 2.193 178.096 176.117 -0.357 0.000 1.102 198 I CA 0.536 61.666 61.300 -0.282 0.000 1.385 198 I CB -0.168 37.688 38.000 -0.240 0.000 1.064 198 I HN -0.100 nan 8.210 nan 0.000 0.414 199 F N 1.758 121.620 119.950 -0.147 0.000 2.095 199 F HA -0.233 4.294 4.527 0.000 0.000 0.298 199 F C 2.294 178.105 175.800 0.019 0.000 1.104 199 F CA 1.688 59.716 58.000 0.047 0.000 1.232 199 F CB -0.294 38.762 39.000 0.092 0.000 0.987 199 F HN -0.103 nan 8.300 nan 0.000 0.475 200 I N 0.161 120.735 120.570 0.007 0.000 2.208 200 I HA -0.329 3.841 4.170 0.000 0.000 0.245 200 I C 2.408 178.472 176.117 -0.089 0.000 1.097 200 I CA 1.648 62.925 61.300 -0.038 0.000 1.363 200 I CB -0.477 37.571 38.000 0.081 0.000 1.051 200 I HN 0.084 nan 8.210 nan 0.000 0.413 201 K N 0.641 120.960 120.400 -0.135 0.000 2.057 201 K HA -0.211 4.109 4.320 0.000 0.000 0.207 201 K C 1.983 178.556 176.600 -0.044 0.000 1.049 201 K CA 1.817 58.028 56.287 -0.127 0.000 0.931 201 K CB -0.529 31.865 32.500 -0.176 0.000 0.714 201 K HN 0.186 nan 8.250 nan 0.000 0.440 202 Y N 0.798 121.073 120.300 -0.041 0.000 2.128 202 Y HA -0.167 4.383 4.550 0.000 0.000 0.284 202 Y C 2.085 177.911 175.900 -0.122 0.000 1.154 202 Y CA 1.322 59.398 58.100 -0.041 0.000 1.149 202 Y CB -0.691 37.725 38.460 -0.074 0.000 0.976 202 Y HN -0.018 nan 8.280 nan 0.000 0.505 203 L N -0.491 120.695 121.223 -0.060 0.000 2.083 203 L HA -0.265 4.075 4.340 0.000 0.000 0.209 203 L C 2.331 179.188 176.870 -0.020 0.000 1.083 203 L CA 1.460 56.227 54.840 -0.122 0.000 0.752 203 L CB -0.611 41.291 42.059 -0.262 0.000 0.899 203 L HN 0.292 nan 8.230 nan 0.000 0.433 204 Q N -0.496 119.308 119.800 0.006 0.000 2.224 204 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 204 Q C 1.371 177.392 176.000 0.035 0.000 0.970 204 Q CA 1.022 56.839 55.803 0.024 0.000 0.865 204 Q CB 0.011 28.734 28.738 -0.025 0.000 0.922 204 Q HN 0.444 nan 8.270 nan 0.000 0.445 205 D N 0.520 120.956 120.400 0.060 0.000 2.347 205 D HA -0.055 4.585 4.640 0.000 0.000 0.215 205 D C 0.385 176.709 176.300 0.039 0.000 0.976 205 D CA 0.252 54.313 54.000 0.102 0.000 0.884 205 D CB -0.253 40.702 40.800 0.258 0.000 0.915 205 D HN 0.229 nan 8.370 nan 0.000 0.526 206 N N 1.408 120.105 118.700 -0.006 0.000 2.454 206 N HA -0.073 4.667 4.740 0.000 0.000 0.254 206 N C 0.533 176.043 175.510 0.000 0.000 1.228 206 N CA 0.071 53.098 53.050 -0.039 0.000 0.900 206 N CB 0.506 38.969 38.487 -0.040 0.000 1.089 206 N HN -0.035 nan 8.380 nan 0.000 0.449 207 N N 0.841 119.541 118.700 0.000 0.000 2.171 207 N HA -0.068 4.672 4.740 0.000 0.000 0.212 207 N C 0.977 176.506 175.510 0.031 0.000 1.184 207 N CA 0.120 53.187 53.050 0.027 0.000 0.888 207 N CB -0.018 38.492 38.487 0.038 0.000 1.038 207 N HN 0.567 nan 8.380 nan 0.000 0.517 208 T N -4.175 110.390 114.554 0.018 0.000 3.088 208 T HA 0.167 4.517 4.350 0.000 0.000 0.259 208 T C 1.495 176.199 174.700 0.007 0.000 1.122 208 T CA 0.680 62.785 62.100 0.008 0.000 1.095 208 T CB -0.446 68.412 68.868 -0.018 0.000 0.930 208 T HN 0.213 nan 8.240 nan 0.000 0.508 209 G N 0.109 108.922 108.800 0.022 0.000 3.434 209 G HA2 0.519 4.479 3.960 0.000 0.000 0.258 209 G HA3 0.519 4.479 3.960 0.000 0.000 0.258 209 G C 1.364 176.299 174.900 0.059 0.000 1.128 209 G CA 0.179 45.298 45.100 0.032 0.000 0.792 209 G HN 0.569 nan 8.290 nan 0.000 0.539 210 A N 1.019 123.878 122.820 0.065 0.000 2.024 210 A HA -0.115 4.205 4.320 0.000 0.000 0.220 210 A C 1.879 179.562 177.584 0.164 0.000 1.164 210 A CA 1.595 53.693 52.037 0.103 0.000 0.643 210 A CB -0.169 18.884 19.000 0.090 0.000 0.806 210 A HN 0.377 nan 8.150 nan 0.000 0.451 211 N N -1.584 117.171 118.700 0.092 0.000 2.235 211 N HA 0.163 4.903 4.740 0.000 0.000 0.209 211 N C 1.041 176.510 175.510 -0.069 0.000 1.122 211 N CA -0.015 53.045 53.050 0.016 0.000 0.845 211 N CB 0.196 38.640 38.487 -0.073 0.000 1.004 211 N HN 0.509 nan 8.380 nan 0.000 0.499 212 R N -0.745 119.774 120.500 0.031 0.000 2.495 212 R HA 0.412 4.752 4.340 0.000 0.000 0.109 212 R C 1.324 177.672 176.300 0.081 0.000 1.362 212 R CA -0.599 55.507 56.100 0.009 0.000 1.165 212 R CB -0.420 29.880 30.300 -0.000 0.000 1.003 212 R HN -0.046 nan 8.270 nan 0.000 0.412 213 I N 1.644 122.259 120.570 0.075 0.000 2.163 213 I HA -0.286 3.884 4.170 0.000 0.000 0.243 213 I C 2.549 178.747 176.117 0.134 0.000 1.085 213 I CA 1.640 63.000 61.300 0.099 0.000 1.347 213 I CB -0.417 37.635 38.000 0.088 0.000 1.044 213 I HN 0.562 nan 8.210 nan 0.000 0.408 214 A N 0.458 123.358 122.820 0.134 0.000 1.986 214 A HA -0.291 4.029 4.320 0.000 0.000 0.220 214 A C 2.227 179.889 177.584 0.130 0.000 1.171 214 A CA 1.526 53.641 52.037 0.130 0.000 0.640 214 A CB -1.125 17.945 19.000 0.116 0.000 0.811 214 A HN 0.503 nan 8.150 nan 0.000 0.451 215 F N 0.921 120.877 119.950 0.011 0.000 2.307 215 F HA -0.073 4.454 4.527 0.000 0.000 0.301 215 F C 1.108 176.898 175.800 -0.017 0.000 1.076 215 F CA 1.169 59.166 58.000 -0.004 0.000 1.383 215 F CB 0.046 39.040 39.000 -0.009 0.000 1.055 215 F HN 0.144 nan 8.300 nan 0.000 0.526 219 K N 0.475 120.796 120.400 -0.132 0.000 2.362 219 K HA -0.077 4.243 4.320 0.000 0.000 0.200 219 K C 0.700 177.332 176.600 0.052 0.000 1.046 219 K CA 1.346 57.612 56.287 -0.034 0.000 0.952 219 K CB 0.003 32.475 32.500 -0.047 0.000 0.753 219 K HN 0.561 nan 8.250 nan 0.000 0.466 220 D N -0.592 119.867 120.400 0.099 0.000 2.339 220 D HA -0.070 4.570 4.640 0.000 0.000 0.217 220 D C -0.246 176.294 176.300 0.401 0.000 1.050 220 D CA -0.071 54.050 54.000 0.200 0.000 0.856 220 D CB -0.059 40.849 40.800 0.181 0.000 0.922 220 D HN -0.006 nan 8.370 nan 0.000 0.518 221 W N 1.397 122.733 121.300 0.061 0.000 2.316 221 W HA 0.436 5.096 4.660 0.000 0.000 0.311 221 W C 0.616 177.209 176.519 0.124 0.000 1.217 221 W CA -1.471 55.937 57.345 0.104 0.000 1.199 221 W CB 0.299 29.827 29.460 0.113 0.000 1.202 221 W HN -0.234 nan 8.180 nan 0.000 0.528 222 I N 5.060 125.841 120.570 0.351 0.000 2.440 222 I HA 0.400 4.570 4.170 0.000 0.000 0.294 222 I C 0.086 176.485 176.117 0.470 0.000 0.995 222 I CA -0.741 60.728 61.300 0.282 0.000 1.306 222 I CB 1.002 39.047 38.000 0.075 0.000 1.407 222 I HN 0.281 nan 8.210 nan 0.000 0.501 223 I N 3.711 124.495 120.570 0.357 0.000 2.769 223 I HA 0.768 4.938 4.170 0.000 0.000 0.298 223 I C -0.724 175.580 176.117 0.311 0.000 1.128 223 I CA -0.294 61.235 61.300 0.381 0.000 1.031 223 I CB 2.205 40.359 38.000 0.257 0.000 1.235 223 I HN 0.638 nan 8.210 nan 0.000 0.423 224 G N 4.906 113.901 108.800 0.324 0.000 2.571 224 G HA2 0.673 4.633 3.960 0.000 0.000 0.304 224 G HA3 0.673 4.633 3.960 0.000 0.000 0.304 224 G C -2.032 172.907 174.900 0.065 0.000 1.314 224 G CA -0.339 44.861 45.100 0.167 0.000 0.975 224 G HN 0.762 nan 8.290 nan 0.000 0.485 225 D N -0.365 120.037 120.400 0.003 0.000 2.653 225 D HA 0.494 5.134 4.640 0.000 0.000 0.258 225 D C -1.478 174.802 176.300 -0.034 0.000 1.252 225 D CA -0.797 53.190 54.000 -0.022 0.000 0.777 225 D CB 2.486 43.301 40.800 0.025 0.000 1.339 225 D HN 0.386 nan 8.370 nan 0.000 0.422 226 K N 0.486 120.879 120.400 -0.012 0.000 2.471 226 K HA 0.474 4.794 4.320 0.000 0.000 0.252 226 K C -0.640 176.004 176.600 0.074 0.000 0.938 226 K CA -0.302 56.013 56.287 0.048 0.000 0.796 226 K CB 1.608 34.207 32.500 0.165 0.000 1.161 226 K HN 0.603 nan 8.250 nan 0.000 0.425 227 T N -0.195 114.386 114.554 0.045 0.000 2.862 227 T HA 0.841 5.191 4.350 0.000 0.000 0.276 227 T C 0.238 174.968 174.700 0.050 0.000 0.974 227 T CA -0.720 61.404 62.100 0.040 0.000 0.966 227 T CB 1.543 70.416 68.868 0.008 0.000 1.072 227 T HN 0.591 nan 8.240 nan 0.000 0.538 228 G N -0.243 108.587 108.800 0.049 0.000 2.753 228 G HA2 0.555 4.515 3.960 0.000 0.000 0.297 228 G HA3 0.555 4.515 3.960 0.000 0.000 0.297 228 G C -1.221 173.708 174.900 0.048 0.000 1.430 228 G CA -0.834 44.301 45.100 0.059 0.000 1.040 228 G HN 0.831 nan 8.290 nan 0.000 0.530 229 T N 1.532 116.108 114.554 0.036 0.000 3.078 229 T HA 0.192 4.542 4.350 0.000 0.000 0.328 229 T C 0.710 175.437 174.700 0.046 0.000 0.987 229 T CA -0.386 61.735 62.100 0.034 0.000 1.049 229 T CB 0.856 69.719 68.868 -0.008 0.000 1.011 229 T HN 0.569 nan 8.240 nan 0.000 0.463 230 c N 1.415 120.061 118.600 0.077 0.000 2.440 230 c HA 0.285 4.855 4.570 0.000 0.000 0.278 230 c C 2.370 176.513 174.090 0.090 0.000 1.295 230 c CA 1.204 57.586 56.329 0.088 0.000 1.738 230 c CB -1.133 41.454 42.510 0.128 0.000 1.987 230 c HN 1.251 nan 8.230 nan 0.000 0.492 231 G N 0.534 109.378 108.800 0.073 0.000 2.143 231 G HA2 -0.199 3.761 3.960 0.000 0.000 0.249 231 G HA3 -0.199 3.761 3.960 0.000 0.000 0.249 231 G C -0.154 174.769 174.900 0.039 0.000 0.981 231 G CA 0.594 45.726 45.100 0.054 0.000 0.665 231 G HN 0.769 nan 8.290 nan 0.000 0.528 232 Q N -2.952 116.880 119.800 0.053 0.000 2.511 232 Q HA 0.628 4.968 4.340 0.000 0.000 0.289 232 Q C 0.291 176.318 176.000 0.044 0.000 1.021 232 Q CA -1.301 54.475 55.803 -0.045 0.000 0.785 232 Q CB 1.004 29.678 28.738 -0.107 0.000 1.472 232 Q HN 0.801 nan 8.270 nan 0.000 0.411 233 Y N -0.085 120.230 120.300 0.024 0.000 3.396 233 Y HA -0.272 4.278 4.550 0.000 0.000 0.214 233 Y C 1.057 176.953 175.900 -0.006 0.000 1.203 233 Y CA 1.205 59.305 58.100 0.000 0.000 1.401 233 Y CB -2.332 36.122 38.460 -0.010 0.000 1.409 233 Y HN 1.169 nan 8.280 nan 0.000 0.594 234 A N -1.827 121.062 122.820 0.114 0.000 2.765 234 A HA -0.092 4.228 4.320 0.000 0.000 0.286 234 A C 1.157 178.836 177.584 0.159 0.000 1.457 234 A CA 1.058 53.179 52.037 0.140 0.000 0.899 234 A CB -1.669 17.448 19.000 0.195 0.000 0.983 234 A HN 1.958 nan 8.150 nan 0.000 0.584 235 A N 0.213 123.120 122.820 0.146 0.000 2.484 235 A HA 0.517 4.837 4.320 0.000 0.000 0.268 235 A C 0.618 178.296 177.584 0.157 0.000 1.114 235 A CA 1.191 53.321 52.037 0.155 0.000 0.780 235 A CB -0.209 18.893 19.000 0.169 0.000 1.061 235 A HN 1.120 nan 8.150 nan 0.000 0.505 236 T N 4.193 118.863 114.554 0.194 0.000 3.031 236 T HA 0.468 4.818 4.350 0.000 0.000 0.305 236 T C -0.841 173.928 174.700 0.115 0.000 0.985 236 T CA -0.791 61.396 62.100 0.145 0.000 1.008 236 T CB 0.902 69.862 68.868 0.153 0.000 1.005 236 T HN 0.675 nan 8.240 nan 0.000 0.444 237 N N 1.981 120.724 118.700 0.071 0.000 2.265 237 N HA 0.703 5.443 4.740 0.000 0.000 0.300 237 N C -1.563 173.969 175.510 0.038 0.000 1.148 237 N CA -0.712 52.366 53.050 0.046 0.000 0.772 237 N CB 2.304 40.828 38.487 0.061 0.000 1.434 237 N HN 0.597 nan 8.380 nan 0.000 0.481 238 D N 0.256 120.673 120.400 0.029 0.000 2.970 238 D HA 0.439 5.079 4.640 0.000 0.000 0.230 238 D C -1.645 174.681 176.300 0.043 0.000 1.276 238 D CA -0.259 53.763 54.000 0.037 0.000 0.910 238 D CB 1.575 42.390 40.800 0.026 0.000 1.590 238 D HN 0.101 nan 8.370 nan 0.000 0.551 239 V N 1.995 121.943 119.914 0.058 0.000 2.531 239 V HA 0.955 5.075 4.120 0.000 0.000 0.301 239 V C -0.084 175.997 176.094 -0.022 0.000 1.034 239 V CA -0.658 61.668 62.300 0.043 0.000 0.865 239 V CB 1.245 33.136 31.823 0.114 0.000 0.995 239 V HN 0.754 nan 8.190 nan 0.000 0.424 240 A N 5.426 128.239 122.820 -0.011 0.000 2.498 240 A HA 0.942 5.262 4.320 0.000 0.000 0.298 240 A C -1.283 176.294 177.584 -0.012 0.000 1.075 240 A CA -0.601 51.433 52.037 -0.005 0.000 0.714 240 A CB 1.630 20.660 19.000 0.050 0.000 1.299 240 A HN 0.574 nan 8.150 nan 0.000 0.407 241 I N 1.488 122.041 120.570 -0.028 0.000 2.441 241 I HA 0.503 4.673 4.170 0.000 0.000 0.295 241 I C -0.501 175.528 176.117 -0.146 0.000 0.994 241 I CA -0.391 60.836 61.300 -0.123 0.000 1.144 241 I CB 1.155 39.008 38.000 -0.245 0.000 1.314 241 I HN 0.500 nan 8.210 nan 0.000 0.445 242 I N 4.640 125.064 120.570 -0.243 0.000 2.582 242 I HA 0.335 4.506 4.170 0.000 0.000 0.292 242 I C -0.976 174.996 176.117 -0.243 0.000 1.066 242 I CA -0.585 60.696 61.300 -0.031 0.000 1.053 242 I CB 2.630 40.693 38.000 0.105 0.000 1.241 242 I HN 0.405 nan 8.210 nan 0.000 0.421 243 W N 6.675 127.962 121.300 -0.022 0.000 2.347 243 W HA 0.335 4.995 4.660 0.000 0.000 0.321 243 W C -2.590 173.711 176.519 -0.362 0.000 0.971 243 W CA -1.681 55.577 57.345 -0.146 0.000 1.508 243 W CB 1.332 30.751 29.460 -0.069 0.000 1.299 243 W HN 0.082 nan 8.180 nan 0.000 0.399 244 P HA 0.016 nan 4.420 nan 0.000 0.271 244 P C 0.004 176.832 177.300 -0.787 0.000 1.218 244 P CA -0.015 62.242 63.100 -1.405 0.000 0.780 244 P CB 0.872 31.687 31.700 -1.475 0.000 0.901 245 K N 3.124 123.131 120.400 -0.655 0.000 2.453 245 K HA -0.070 4.250 4.320 0.000 0.000 0.280 245 K C 0.140 176.617 176.600 -0.205 0.000 1.045 245 K CA 0.343 56.528 56.287 -0.169 0.000 1.059 245 K CB -0.541 32.020 32.500 0.102 0.000 0.901 245 K HN 0.411 nan 8.250 nan 0.000 0.475 246 N N 2.082 120.690 118.700 -0.154 0.000 2.782 246 N HA -0.174 4.566 4.740 0.000 0.000 0.251 246 N C -1.139 174.224 175.510 -0.244 0.000 1.101 246 N CA 1.058 54.019 53.050 -0.149 0.000 0.764 246 N CB -0.680 37.748 38.487 -0.098 0.000 1.122 246 N HN 0.648 nan 8.380 nan 0.000 0.561 247 Q N -0.172 119.423 119.800 -0.341 0.000 2.484 247 Q HA 0.390 4.730 4.340 0.000 0.000 0.285 247 Q C 0.171 175.994 176.000 -0.296 0.000 1.097 247 Q CA -0.529 55.011 55.803 -0.439 0.000 0.802 247 Q CB 1.268 29.461 28.738 -0.908 0.000 1.444 247 Q HN 0.211 nan 8.270 nan 0.000 0.429 248 Q N 1.565 121.209 119.800 -0.260 0.000 2.417 248 Q HA 0.292 4.632 4.340 0.000 0.000 0.241 248 Q C -1.992 173.823 176.000 -0.308 0.000 1.008 248 Q CA -1.523 54.149 55.803 -0.219 0.000 0.901 248 Q CB 0.207 28.838 28.738 -0.179 0.000 1.259 248 Q HN 0.257 nan 8.270 nan 0.000 0.489 249 P HA 0.088 nan 4.420 nan 0.000 0.272 249 P C -0.775 176.264 177.300 -0.435 0.000 1.223 249 P CA 0.248 62.925 63.100 -0.705 0.000 0.784 249 P CB 0.434 31.350 31.700 -1.307 0.000 0.923 250 I N -2.123 118.266 120.570 -0.302 0.000 3.002 250 I HA 0.868 5.038 4.170 0.000 0.000 0.310 250 I C -0.935 175.194 176.117 0.020 0.000 1.087 250 I CA -1.598 59.655 61.300 -0.077 0.000 1.017 250 I CB 2.283 40.251 38.000 -0.053 0.000 1.226 250 I HN 0.253 nan 8.210 nan 0.000 0.443 251 A N 3.561 126.454 122.820 0.121 0.000 2.340 251 A HA 0.898 5.218 4.320 0.000 0.000 0.331 251 A C -1.241 176.386 177.584 0.072 0.000 1.140 251 A CA -0.594 51.528 52.037 0.142 0.000 0.801 251 A CB 1.575 20.743 19.000 0.280 0.000 1.234 251 A HN 0.824 nan 8.150 nan 0.000 0.469 252 L N 1.461 122.725 121.223 0.069 0.000 2.476 252 L HA 0.745 5.085 4.340 0.000 0.000 0.269 252 L C -0.121 176.787 176.870 0.063 0.000 0.965 252 L CA 0.072 54.947 54.840 0.059 0.000 0.845 252 L CB 1.800 43.895 42.059 0.060 0.000 1.259 252 L HN 0.868 nan 8.230 nan 0.000 0.403 253 G N 5.706 114.550 108.800 0.075 0.000 2.416 253 G HA2 0.690 4.651 3.960 0.000 0.000 0.324 253 G HA3 0.690 4.651 3.960 0.000 0.000 0.324 253 G C -1.126 173.769 174.900 -0.008 0.000 1.194 253 G CA -0.424 44.708 45.100 0.053 0.000 0.922 253 G HN 0.582 nan 8.290 nan 0.000 0.467 254 I N 2.664 123.209 120.570 -0.042 0.000 2.439 254 I HA 0.347 4.517 4.170 0.000 0.000 0.285 254 I C -0.613 175.418 176.117 -0.144 0.000 1.021 254 I CA -0.507 60.730 61.300 -0.104 0.000 1.091 254 I CB 1.881 39.840 38.000 -0.068 0.000 1.242 254 I HN 0.113 nan 8.210 nan 0.000 0.439 255 L N 6.287 127.313 121.223 -0.328 0.000 2.346 255 L HA 0.577 4.917 4.340 0.000 0.000 0.274 255 L C -1.261 175.386 176.870 -0.372 0.000 1.007 255 L CA -1.031 53.535 54.840 -0.457 0.000 0.818 255 L CB 2.095 43.603 42.059 -0.918 0.000 1.284 255 L HN 0.450 nan 8.230 nan 0.000 0.424 256 Y N 1.262 121.495 120.300 -0.112 0.000 2.457 256 Y HA 0.662 5.212 4.550 0.000 0.000 0.343 256 Y C -0.721 175.363 175.900 0.308 0.000 0.994 256 Y CA -0.437 57.742 58.100 0.132 0.000 1.031 256 Y CB 2.360 40.844 38.460 0.039 0.000 1.246 256 Y HN 0.596 nan 8.280 nan 0.000 0.449 257 T N 4.820 119.102 114.554 -0.453 0.000 2.889 257 T HA 0.301 4.651 4.350 0.000 0.000 0.315 257 T C -2.199 172.187 174.700 -0.523 0.000 1.291 257 T CA -0.792 61.082 62.100 -0.376 0.000 1.028 257 T CB 1.056 69.945 68.868 0.035 0.000 1.235 257 T HN 0.669 nan 8.240 nan 0.000 0.491 258 N N 3.567 122.113 118.700 -0.257 0.000 2.706 258 N HA 0.385 5.125 4.740 0.000 0.000 0.240 258 N C -1.794 173.751 175.510 0.057 0.000 1.039 258 N CA -2.312 50.688 53.050 -0.082 0.000 0.888 258 N CB 1.758 40.258 38.487 0.022 0.000 1.128 258 N HN 0.324 nan 8.380 nan 0.000 0.512 259 P HA 0.013 nan 4.420 nan 0.000 0.234 259 P C 0.044 177.353 177.300 0.015 0.000 1.167 259 P CA 0.689 63.717 63.100 -0.121 0.000 0.763 259 P CB 0.481 32.087 31.700 -0.157 0.000 0.835 260 N N -0.225 118.525 118.700 0.084 0.000 2.280 260 N HA 0.007 4.747 4.740 0.000 0.000 0.192 260 N C -0.098 175.487 175.510 0.125 0.000 1.109 260 N CA 0.497 53.602 53.050 0.091 0.000 0.855 260 N CB 0.312 38.837 38.487 0.063 0.000 0.974 260 N HN 0.133 nan 8.380 nan 0.000 0.482 261 D N 0.433 120.941 120.400 0.181 0.000 2.328 261 D HA 0.109 4.749 4.640 0.000 0.000 0.243 261 D C 0.695 176.974 176.300 -0.034 0.000 1.324 261 D CA -0.302 53.748 54.000 0.083 0.000 0.966 261 D CB 1.131 41.969 40.800 0.064 0.000 1.324 261 D HN -0.171 nan 8.370 nan 0.000 0.549 262 K N 2.051 122.304 120.400 -0.245 0.000 2.103 262 K HA -0.096 4.224 4.320 0.000 0.000 0.207 262 K C 0.850 177.165 176.600 -0.476 0.000 1.048 262 K CA 1.094 56.862 56.287 -0.865 0.000 0.930 262 K CB 0.261 32.357 32.500 -0.673 0.000 0.716 262 K HN 0.172 nan 8.250 nan 0.000 0.444 263 N N 0.441 119.006 118.700 -0.225 0.000 2.398 263 N HA 0.047 4.787 4.740 0.000 0.000 0.188 263 N C -0.447 175.022 175.510 -0.069 0.000 1.122 263 N CA 0.388 53.358 53.050 -0.134 0.000 0.866 263 N CB 0.368 38.803 38.487 -0.087 0.000 0.970 263 N HN 0.185 nan 8.380 nan 0.000 0.462 264 A N 2.682 125.475 122.820 -0.046 0.000 2.511 264 A HA 0.251 4.572 4.320 0.000 0.000 0.242 264 A C -1.933 175.667 177.584 0.028 0.000 1.069 264 A CA -0.733 51.315 52.037 0.019 0.000 0.763 264 A CB 0.006 19.045 19.000 0.066 0.000 1.001 264 A HN 0.035 nan 8.150 nan 0.000 0.498 265 P HA 0.204 nan 4.420 nan 0.000 0.276 265 P C 0.152 177.491 177.300 0.064 0.000 1.252 265 P CA -0.313 62.809 63.100 0.035 0.000 0.802 265 P CB 0.715 32.428 31.700 0.022 0.000 1.035 266 S N 0.539 116.269 115.700 0.051 0.000 2.569 266 S HA 0.044 4.514 4.470 0.000 0.000 0.274 266 S C 0.310 174.925 174.600 0.025 0.000 1.353 266 S CA -0.227 58.012 58.200 0.064 0.000 1.023 266 S CB -0.363 62.855 63.200 0.031 0.000 0.876 266 S HN 0.587 nan 8.310 nan 0.000 0.540 267 N N 0.617 119.320 118.700 0.005 0.000 2.609 267 N HA 0.198 4.938 4.740 0.000 0.000 0.268 267 N C 0.072 175.435 175.510 -0.245 0.000 1.106 267 N CA -0.458 52.490 53.050 -0.170 0.000 0.823 267 N CB 1.183 39.486 38.487 -0.307 0.000 1.263 267 N HN 0.780 nan 8.380 nan 0.000 0.533 268 E N 1.158 121.230 120.200 -0.213 0.000 2.216 268 E HA -0.051 4.299 4.350 0.000 0.000 0.192 268 E C 0.616 177.037 176.600 -0.299 0.000 0.988 268 E CA 0.664 56.933 56.400 -0.218 0.000 0.834 268 E CB 0.480 30.068 29.700 -0.186 0.000 0.772 268 E HN 0.622 nan 8.360 nan 0.000 0.479 269 E N 1.045 121.032 120.200 -0.355 0.000 2.110 269 E HA -0.175 4.175 4.350 0.000 0.000 0.193 269 E C 2.205 178.588 176.600 -0.362 0.000 0.988 269 E CA 0.653 56.844 56.400 -0.348 0.000 0.804 269 E CB -0.191 29.336 29.700 -0.287 0.000 0.745 269 E HN 0.323 nan 8.360 nan 0.000 0.458 270 I N 1.297 121.513 120.570 -0.589 0.000 2.315 270 I HA -0.236 3.934 4.170 0.000 0.000 0.248 270 I C 2.054 178.023 176.117 -0.247 0.000 1.117 270 I CA 0.752 61.758 61.300 -0.490 0.000 1.404 270 I CB 0.065 37.580 38.000 -0.807 0.000 1.071 270 I HN -0.003 nan 8.210 nan 0.000 0.419 271 I N 0.687 121.111 120.570 -0.242 0.000 2.179 271 I HA -0.310 3.860 4.170 0.000 0.000 0.242 271 I C 2.476 178.553 176.117 -0.067 0.000 1.088 271 I CA 1.580 62.807 61.300 -0.122 0.000 1.357 271 I CB -1.643 36.298 38.000 -0.099 0.000 1.051 271 I HN 0.397 nan 8.210 nan 0.000 0.409 272 Q N 0.421 120.158 119.800 -0.106 0.000 2.061 272 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 272 Q C 2.276 178.302 176.000 0.043 0.000 0.984 272 Q CA 1.677 57.464 55.803 -0.028 0.000 0.846 272 Q CB -0.216 28.416 28.738 -0.177 0.000 0.902 272 Q HN 0.611 nan 8.270 nan 0.000 0.421 273 Q N -0.091 119.717 119.800 0.014 0.000 2.083 273 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 273 Q C 2.153 178.206 176.000 0.088 0.000 0.969 273 Q CA 1.102 56.941 55.803 0.060 0.000 0.838 273 Q CB -0.151 28.634 28.738 0.078 0.000 0.900 273 Q HN 0.383 nan 8.270 nan 0.000 0.436 274 A N 1.212 124.087 122.820 0.092 0.000 1.902 274 A HA -0.153 4.167 4.320 0.000 0.000 0.217 274 A C 2.296 179.978 177.584 0.164 0.000 1.181 274 A CA 1.665 53.808 52.037 0.177 0.000 0.623 274 A CB -0.859 18.182 19.000 0.068 0.000 0.818 274 A HN 0.396 nan 8.150 nan 0.000 0.443 275 A N -0.473 122.403 122.820 0.094 0.000 1.972 275 A HA -0.129 4.192 4.320 0.000 0.000 0.219 275 A C 2.053 179.690 177.584 0.089 0.000 1.169 275 A CA 2.303 54.397 52.037 0.094 0.000 0.635 275 A CB -0.339 18.713 19.000 0.086 0.000 0.810 275 A HN 0.435 nan 8.150 nan 0.000 0.446 276 K N 0.191 120.638 120.400 0.079 0.000 2.062 276 K HA 0.073 4.393 4.320 0.000 0.000 0.205 276 K C 1.686 178.302 176.600 0.027 0.000 1.051 276 K CA 1.183 57.494 56.287 0.041 0.000 0.941 276 K CB -0.624 31.904 32.500 0.046 0.000 0.719 276 K HN 0.450 nan 8.250 nan 0.000 0.440 277 L N 0.167 121.420 121.223 0.050 0.000 2.042 277 L HA -0.168 4.172 4.340 0.000 0.000 0.210 277 L C 2.332 179.224 176.870 0.037 0.000 1.076 277 L CA 1.357 56.203 54.840 0.010 0.000 0.749 277 L CB -0.374 41.673 42.059 -0.020 0.000 0.893 277 L HN 0.156 nan 8.230 nan 0.000 0.432 278 I N -0.474 120.166 120.570 0.116 0.000 2.252 278 I HA -0.240 3.930 4.170 0.000 0.000 0.245 278 I C 2.785 178.956 176.117 0.090 0.000 1.102 278 I CA 1.056 62.432 61.300 0.127 0.000 1.385 278 I CB -0.441 37.655 38.000 0.161 0.000 1.064 278 I HN 0.174 nan 8.210 nan 0.000 0.414 279 A N 1.056 123.918 122.820 0.069 0.000 1.908 279 A HA -0.233 4.087 4.320 0.000 0.000 0.218 279 A C 2.055 179.631 177.584 -0.014 0.000 1.181 279 A CA 2.052 54.100 52.037 0.019 0.000 0.627 279 A CB -0.706 18.219 19.000 -0.126 0.000 0.818 279 A HN 0.410 nan 8.150 nan 0.000 0.445 280 N N 0.053 118.735 118.700 -0.029 0.000 2.120 280 N HA -0.145 4.595 4.740 0.000 0.000 0.188 280 N C 1.447 176.944 175.510 -0.022 0.000 1.024 280 N CA 1.677 54.706 53.050 -0.035 0.000 0.852 280 N CB -0.503 37.958 38.487 -0.043 0.000 1.003 280 N HN 0.611 nan 8.380 nan 0.000 0.424 281 D N 0.433 120.820 120.400 -0.022 0.000 2.117 281 D HA 0.011 4.651 4.640 0.000 0.000 0.198 281 D C 2.105 178.356 176.300 -0.082 0.000 0.982 281 D CA 0.527 54.500 54.000 -0.046 0.000 0.828 281 D CB -0.049 40.727 40.800 -0.039 0.000 0.967 281 D HN 0.115 nan 8.370 nan 0.000 0.464 282 L N -0.108 121.078 121.223 -0.062 0.000 2.012 282 L HA -0.177 4.163 4.340 0.000 0.000 0.210 282 L C 2.498 179.220 176.870 -0.246 0.000 1.073 282 L CA 1.446 56.150 54.840 -0.227 0.000 0.748 282 L CB -0.787 41.297 42.059 0.041 0.000 0.891 282 L HN 0.110 nan 8.230 nan 0.000 0.431 283 T N -0.700 113.916 114.554 0.103 0.000 2.746 283 T HA -0.194 4.156 4.350 0.000 0.000 0.267 283 T C 1.710 176.459 174.700 0.081 0.000 1.039 283 T CA 1.701 63.925 62.100 0.208 0.000 1.142 283 T CB -0.318 68.637 68.868 0.145 0.000 0.866 283 T HN 0.272 nan 8.240 nan 0.000 0.444 284 N N 0.622 119.322 118.700 0.001 0.000 2.120 284 N HA -0.098 4.642 4.740 0.000 0.000 0.188 284 N C 1.871 177.359 175.510 -0.037 0.000 1.024 284 N CA 1.682 54.724 53.050 -0.013 0.000 0.852 284 N CB -0.569 37.900 38.487 -0.031 0.000 1.003 284 N HN 0.252 nan 8.380 nan 0.000 0.424 285 T N -0.405 114.069 114.554 -0.133 0.000 2.708 285 T HA -0.123 4.227 4.350 0.000 0.000 0.266 285 T C 1.168 175.833 174.700 -0.058 0.000 1.037 285 T CA 1.303 63.300 62.100 -0.171 0.000 1.146 285 T CB -0.439 68.217 68.868 -0.353 0.000 0.865 285 T HN 0.275 nan 8.240 nan 0.000 0.435 286 Y N 1.544 121.872 120.300 0.047 0.000 2.509 286 Y HA 0.256 4.806 4.550 0.000 0.000 0.293 286 Y C 1.392 177.316 175.900 0.039 0.000 1.133 286 Y CA -0.428 57.694 58.100 0.036 0.000 1.283 286 Y CB -0.535 37.955 38.460 0.051 0.000 1.001 286 Y HN 0.170 nan 8.280 nan 0.000 0.555 287 K N 0.000 120.502 120.400 0.170 0.000 2.780 287 K HA 0.000 4.320 4.320 0.000 0.000 0.191 287 K CA 0.000 56.355 56.287 0.112 0.000 0.838 287 K CB 0.000 32.548 32.500 0.080 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543