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 1cc1_1_S DATA FIRST_RESID 6 DATA SEQUENCE KKAPVIWVQG QGCTGCSVSL LNAVHPRIKE ILLDVISLEF HPTVMASEGE DATA SEQUENCE MALAHMYEIA EKFNGNFFLL VEGAIPTAKE GRYCIVGEXX XAKAHHHEVT DATA SEQUENCE MMELIRDLAP KSLATVAVGT CSAYGGIPAA EGNVTGSKSV RDFFADEKIE DATA SEQUENCE KLLVNVPGCP PHPDWMVGTL VAAWSHVLNP TEHPLPELDD DGRPLLFFGD DATA SEQUENCE NIHENCPYLD KYDNSEFAET FTKPGCKAEL GCKGPSTYAD CAKRRWNNGI DATA SEQUENCE NWCVENAVCI GCVEPDFPDG KSPFYVAE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.888 176.600 0.480 0.000 0.988 6 K CA 0.000 56.494 56.287 0.345 0.000 0.838 6 K CB 0.000 32.746 32.500 0.410 0.000 1.064 7 K N 1.025 121.599 120.400 0.290 0.000 2.143 7 K HA 0.479 4.798 4.320 -0.001 0.000 0.272 7 K C -0.160 176.268 176.600 -0.287 0.000 1.001 7 K CA -0.631 55.696 56.287 0.066 0.000 0.915 7 K CB 1.548 34.051 32.500 0.004 0.000 1.047 7 K HN 0.677 nan 8.250 nan 0.000 0.458 8 A N 4.455 126.720 122.820 -0.927 0.000 2.396 8 A HA 0.262 4.581 4.320 -0.001 0.000 0.279 8 A C -2.283 174.987 177.584 -0.522 0.000 1.165 8 A CA -1.317 49.817 52.037 -1.505 0.000 0.824 8 A CB -0.311 17.826 19.000 -1.439 0.000 1.100 8 A HN 0.343 nan 8.150 nan 0.000 0.516 9 P HA 0.324 nan 4.420 nan 0.000 0.276 9 P C -0.817 176.512 177.300 0.050 0.000 1.235 9 P CA 0.052 63.043 63.100 -0.182 0.000 0.772 9 P CB 1.120 32.652 31.700 -0.280 0.000 0.871 10 V N 5.460 125.409 119.914 0.059 0.000 2.638 10 V HA 0.413 4.532 4.120 -0.001 0.000 0.306 10 V C -0.064 176.141 176.094 0.185 0.000 1.052 10 V CA -0.437 61.984 62.300 0.201 0.000 0.885 10 V CB 2.114 34.061 31.823 0.206 0.000 0.999 10 V HN 0.407 nan 8.190 nan 0.000 0.424 11 I N 4.299 125.009 120.570 0.233 0.000 2.390 11 I HA 0.312 4.481 4.170 -0.001 0.000 0.283 11 I C -1.020 175.276 176.117 0.298 0.000 1.016 11 I CA -0.270 61.136 61.300 0.176 0.000 1.151 11 I CB 1.244 39.172 38.000 -0.121 0.000 1.293 11 I HN 0.641 nan 8.210 nan 0.000 0.458 12 W N 8.892 130.297 121.300 0.174 0.000 2.314 12 W HA 0.536 5.196 4.660 -0.001 0.000 0.310 12 W C -1.059 175.505 176.519 0.075 0.000 1.075 12 W CA -0.671 56.718 57.345 0.074 0.000 1.253 12 W CB 1.416 30.869 29.460 -0.013 0.000 1.238 12 W HN 0.215 nan 8.180 nan 0.000 0.440 13 V N 3.967 123.987 119.914 0.176 0.000 2.581 13 V HA 0.587 4.706 4.120 -0.001 0.000 0.303 13 V C -0.623 175.534 176.094 0.104 0.000 1.041 13 V CA -0.918 61.496 62.300 0.189 0.000 0.907 13 V CB 1.803 33.663 31.823 0.062 0.000 0.994 13 V HN 0.527 nan 8.190 nan 0.000 0.442 14 Q N 2.626 122.513 119.800 0.145 0.000 2.333 14 Q HA 0.705 5.044 4.340 -0.001 0.000 0.267 14 Q C 0.334 176.369 176.000 0.059 0.000 1.012 14 Q CA -0.117 55.749 55.803 0.105 0.000 0.824 14 Q CB 2.349 31.167 28.738 0.133 0.000 1.290 14 Q HN 1.060 nan 8.270 nan 0.000 0.449 15 G N 1.040 109.855 108.800 0.026 0.000 3.345 15 G HA2 0.038 3.998 3.960 -0.001 0.000 0.202 15 G HA3 0.038 3.998 3.960 -0.001 0.000 0.202 15 G C -0.328 174.586 174.900 0.023 0.000 1.740 15 G CA -0.294 44.811 45.100 0.007 0.000 0.806 15 G HN 0.524 nan 8.290 nan 0.000 0.718 16 Q N 1.153 120.960 119.800 0.011 0.000 3.184 16 Q HA 0.404 4.743 4.340 -0.001 0.000 0.288 16 Q C 0.201 176.220 176.000 0.031 0.000 1.412 16 Q CA -0.434 55.382 55.803 0.021 0.000 0.991 16 Q CB 0.363 29.107 28.738 0.010 0.000 1.688 16 Q HN 0.410 nan 8.270 nan 0.000 0.554 17 G N -0.730 108.098 108.800 0.047 0.000 2.597 17 G HA2 0.322 4.281 3.960 -0.001 0.000 0.317 17 G HA3 0.322 4.281 3.960 -0.001 0.000 0.317 17 G C 0.328 175.268 174.900 0.067 0.000 1.230 17 G CA -0.637 44.502 45.100 0.066 0.000 0.996 17 G HN 0.619 nan 8.290 nan 0.000 0.490 18 C N -2.188 117.157 119.300 0.076 0.000 3.183 18 C HA 0.483 4.942 4.460 -0.001 0.000 0.285 18 C C 1.432 176.463 174.990 0.067 0.000 1.313 18 C CA 0.619 59.675 59.018 0.063 0.000 1.711 18 C CB -0.788 26.987 27.740 0.059 0.000 2.135 18 C HN 0.952 nan 8.230 nan 0.000 0.651 19 T N 0.087 114.698 114.554 0.095 0.000 6.412 19 T HA -0.177 4.172 4.350 -0.001 0.000 0.279 19 T C 1.228 175.982 174.700 0.091 0.000 2.177 19 T CA 1.434 63.594 62.100 0.101 0.000 3.599 19 T CB -1.961 66.943 68.868 0.060 0.000 1.259 19 T HN 0.902 nan 8.240 nan 0.000 1.146 20 G N -0.320 108.535 108.800 0.092 0.000 2.422 20 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.218 20 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.218 20 G C 1.714 176.682 174.900 0.114 0.000 1.140 20 G CA 1.312 46.460 45.100 0.080 0.000 0.775 20 G HN 0.696 nan 8.290 nan 0.000 0.545 21 C N 0.449 119.856 119.300 0.178 0.000 2.446 21 C HA 0.031 4.490 4.460 -0.001 0.000 0.277 21 C C 3.363 178.519 174.990 0.277 0.000 1.275 21 C CA 1.176 60.344 59.018 0.250 0.000 1.727 21 C CB -0.753 27.176 27.740 0.314 0.000 2.010 21 C HN 0.406 nan 8.230 nan 0.000 0.486 22 S N 0.721 116.570 115.700 0.248 0.000 2.356 22 S HA -0.140 4.329 4.470 -0.001 0.000 0.223 22 S C 1.916 176.463 174.600 -0.088 0.000 1.032 22 S CA 1.518 59.705 58.200 -0.021 0.000 1.005 22 S CB -0.338 62.818 63.200 -0.073 0.000 0.867 22 S HN 0.474 nan 8.310 nan 0.000 0.449 23 V N 1.119 121.013 119.914 -0.035 0.000 2.407 23 V HA -0.134 3.985 4.120 -0.001 0.000 0.248 23 V C 2.502 178.567 176.094 -0.047 0.000 1.055 23 V CA 1.856 64.122 62.300 -0.057 0.000 1.049 23 V CB -0.751 31.053 31.823 -0.031 0.000 0.662 23 V HN 0.498 nan 8.190 nan 0.000 0.455 24 S N -0.372 115.328 115.700 -0.001 0.000 2.399 24 S HA -0.149 4.320 4.470 -0.001 0.000 0.231 24 S C 1.871 176.426 174.600 -0.076 0.000 1.022 24 S CA 1.533 59.724 58.200 -0.015 0.000 0.983 24 S CB -0.279 62.953 63.200 0.054 0.000 0.803 24 S HN 0.448 nan 8.310 nan 0.000 0.480 25 L N 1.610 122.808 121.223 -0.041 0.000 2.093 25 L HA 0.147 4.487 4.340 -0.001 0.000 0.208 25 L C 1.884 178.684 176.870 -0.117 0.000 1.085 25 L CA 1.559 56.362 54.840 -0.060 0.000 0.755 25 L CB -0.559 41.492 42.059 -0.014 0.000 0.904 25 L HN 0.349 nan 8.230 nan 0.000 0.435 26 L N -0.266 120.874 121.223 -0.138 0.000 2.265 26 L HA -0.150 4.189 4.340 -0.001 0.000 0.215 26 L C 1.425 178.216 176.870 -0.131 0.000 1.117 26 L CA 0.596 55.348 54.840 -0.147 0.000 0.782 26 L CB -0.680 41.287 42.059 -0.153 0.000 0.914 26 L HN 0.369 nan 8.230 nan 0.000 0.441 27 N N 0.390 119.010 118.700 -0.134 0.000 2.398 27 N HA 0.101 4.840 4.740 -0.001 0.000 0.188 27 N C 0.650 176.049 175.510 -0.184 0.000 1.122 27 N CA 0.209 53.171 53.050 -0.147 0.000 0.866 27 N CB 0.043 38.441 38.487 -0.149 0.000 0.970 27 N HN 0.152 nan 8.380 nan 0.000 0.462 28 A N 0.116 122.831 122.820 -0.175 0.000 2.520 28 A HA 0.181 4.500 4.320 -0.001 0.000 0.235 28 A C 1.170 178.632 177.584 -0.203 0.000 1.065 28 A CA 0.145 52.073 52.037 -0.182 0.000 0.764 28 A CB 0.479 19.402 19.000 -0.129 0.000 1.002 28 A HN 0.060 nan 8.150 nan 0.000 0.502 29 V N 2.449 122.187 119.914 -0.293 0.000 3.485 29 V HA 0.132 4.251 4.120 -0.001 0.000 0.280 29 V C -0.032 175.722 176.094 -0.566 0.000 1.495 29 V CA 0.259 62.299 62.300 -0.433 0.000 1.018 29 V CB -0.299 31.198 31.823 -0.544 0.000 0.818 29 V HN 0.856 nan 8.190 nan 0.000 0.436 30 H N 2.233 121.280 119.070 -0.038 0.000 2.418 30 H HA 0.426 4.981 4.556 -0.001 0.000 0.238 30 H C -2.470 172.849 175.328 -0.014 0.000 1.403 30 H CA -1.566 54.469 56.048 -0.022 0.000 1.419 30 H CB 0.844 30.596 29.762 -0.016 0.000 1.463 30 H HN 0.365 nan 8.280 nan 0.000 0.515 31 P HA 0.328 nan 4.420 nan 0.000 0.284 31 P C 0.272 177.536 177.300 -0.060 0.000 1.292 31 P CA -0.802 62.301 63.100 0.006 0.000 0.800 31 P CB 2.038 33.749 31.700 0.018 0.000 1.188 32 R N -0.425 120.031 120.500 -0.073 0.000 2.679 32 R HA 0.128 4.467 4.340 -0.001 0.000 0.269 32 R C 1.538 177.792 176.300 -0.078 0.000 1.076 32 R CA -0.545 55.499 56.100 -0.093 0.000 1.160 32 R CB -0.093 30.155 30.300 -0.087 0.000 1.054 32 R HN 0.360 nan 8.270 nan 0.000 0.507 33 I N 2.124 122.639 120.570 -0.093 0.000 2.248 33 I HA -0.334 3.836 4.170 -0.001 0.000 0.248 33 I C 2.169 178.236 176.117 -0.083 0.000 1.107 33 I CA 1.824 63.067 61.300 -0.095 0.000 1.373 33 I CB -0.243 37.685 38.000 -0.120 0.000 1.055 33 I HN 0.582 nan 8.210 nan 0.000 0.418 34 K N 0.044 120.400 120.400 -0.073 0.000 2.057 34 K HA -0.237 4.082 4.320 -0.001 0.000 0.207 34 K C 1.936 178.509 176.600 -0.046 0.000 1.049 34 K CA 1.775 58.026 56.287 -0.061 0.000 0.931 34 K CB -0.075 32.393 32.500 -0.053 0.000 0.714 34 K HN 0.259 nan 8.250 nan 0.000 0.440 35 E N 0.784 120.961 120.200 -0.038 0.000 2.107 35 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 35 E C 1.824 178.412 176.600 -0.020 0.000 0.982 35 E CA 0.984 57.371 56.400 -0.021 0.000 0.809 35 E CB -0.050 29.643 29.700 -0.012 0.000 0.756 35 E HN 0.347 nan 8.360 nan 0.000 0.459 36 I N -0.020 120.531 120.570 -0.032 0.000 2.127 36 I HA -0.271 3.898 4.170 -0.001 0.000 0.241 36 I C 1.701 177.795 176.117 -0.039 0.000 1.075 36 I CA 0.753 62.034 61.300 -0.032 0.000 1.334 36 I CB -0.182 37.792 38.000 -0.043 0.000 1.040 36 I HN 0.148 nan 8.210 nan 0.000 0.405 37 L N -0.010 121.181 121.223 -0.054 0.000 2.093 37 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 37 L C 2.229 179.075 176.870 -0.041 0.000 1.085 37 L CA 1.792 56.597 54.840 -0.058 0.000 0.755 37 L CB -0.738 41.272 42.059 -0.081 0.000 0.904 37 L HN 0.214 nan 8.230 nan 0.000 0.435 38 L N -1.434 119.770 121.223 -0.031 0.000 2.354 38 L HA -0.000 4.339 4.340 -0.001 0.000 0.212 38 L C 1.262 178.132 176.870 0.001 0.000 1.091 38 L CA 0.481 55.312 54.840 -0.017 0.000 0.828 38 L CB -0.144 41.905 42.059 -0.018 0.000 0.973 38 L HN 0.231 nan 8.230 nan 0.000 0.461 39 D N -1.530 118.872 120.400 0.004 0.000 2.469 39 D HA 0.048 4.687 4.640 -0.001 0.000 0.240 39 D C 1.998 178.320 176.300 0.037 0.000 1.087 39 D CA 0.521 54.537 54.000 0.026 0.000 0.876 39 D CB 0.697 41.516 40.800 0.030 0.000 1.160 39 D HN 0.020 nan 8.370 nan 0.000 0.497 40 V N 1.484 121.406 119.914 0.013 0.000 2.581 40 V HA 0.201 4.320 4.120 -0.001 0.000 0.240 40 V C 1.197 177.248 176.094 -0.071 0.000 1.054 40 V CA 0.497 62.802 62.300 0.008 0.000 1.076 40 V CB 0.282 32.110 31.823 0.009 0.000 0.748 40 V HN 0.137 nan 8.190 nan 0.000 0.474 41 I N -2.790 117.729 120.570 -0.086 0.000 3.002 41 I HA 0.705 4.874 4.170 -0.001 0.000 0.310 41 I C -0.426 175.638 176.117 -0.088 0.000 1.087 41 I CA -0.563 60.653 61.300 -0.140 0.000 1.017 41 I CB 2.260 40.200 38.000 -0.100 0.000 1.226 41 I HN -0.094 nan 8.210 nan 0.000 0.443 42 S N 3.935 119.573 115.700 -0.103 0.000 2.528 42 S HA 0.398 4.867 4.470 -0.001 0.000 0.303 42 S C -0.584 173.989 174.600 -0.044 0.000 1.123 42 S CA -0.572 57.587 58.200 -0.069 0.000 1.138 42 S CB 0.249 63.393 63.200 -0.093 0.000 0.984 42 S HN 0.552 nan 8.310 nan 0.000 0.474 43 L N 5.834 127.049 121.223 -0.013 0.000 2.536 43 L HA 0.332 4.671 4.340 -0.001 0.000 0.282 43 L C 1.305 178.210 176.870 0.058 0.000 1.174 43 L CA 0.530 55.391 54.840 0.036 0.000 0.989 43 L CB -0.067 41.997 42.059 0.008 0.000 1.311 43 L HN 0.639 nan 8.230 nan 0.000 0.455 44 E N 3.716 123.965 120.200 0.082 0.000 2.107 44 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 44 E C -0.170 176.606 176.600 0.293 0.000 0.982 44 E CA 0.935 57.431 56.400 0.160 0.000 0.809 44 E CB 0.126 29.820 29.700 -0.010 0.000 0.756 44 E HN 0.508 nan 8.360 nan 0.000 0.459 45 F N 0.362 120.353 119.950 0.069 0.000 2.588 45 F HA 0.339 4.866 4.527 -0.001 0.000 0.318 45 F C -1.240 174.636 175.800 0.126 0.000 1.155 45 F CA -0.739 57.306 58.000 0.074 0.000 0.967 45 F CB 1.583 40.575 39.000 -0.014 0.000 1.236 45 F HN -0.163 nan 8.300 nan 0.000 0.455 46 H N 7.580 126.353 119.070 -0.495 0.000 3.287 46 H HA 0.291 4.846 4.556 -0.001 0.000 0.330 46 H C -2.612 172.375 175.328 -0.567 0.000 1.064 46 H CA -1.663 54.156 56.048 -0.382 0.000 1.544 46 H CB 2.477 32.047 29.762 -0.320 0.000 1.918 46 H HN 0.328 nan 8.280 nan 0.000 0.477 47 P HA -0.116 nan 4.420 nan 0.000 0.217 47 P C 1.195 178.439 177.300 -0.093 0.000 1.148 47 P CA 1.467 64.384 63.100 -0.304 0.000 0.828 47 P CB 0.346 31.949 31.700 -0.162 0.000 0.783 48 T N -1.557 113.053 114.554 0.093 0.000 2.896 48 T HA -0.035 4.314 4.350 -0.001 0.000 0.263 48 T C 1.616 176.245 174.700 -0.118 0.000 1.050 48 T CA 1.543 63.645 62.100 0.003 0.000 1.140 48 T CB -0.551 68.335 68.868 0.030 0.000 0.877 48 T HN 0.098 nan 8.240 nan 0.000 0.457 49 V N -1.014 118.785 119.914 -0.192 0.000 3.612 49 V HA 0.447 4.566 4.120 -0.001 0.000 0.268 49 V C 0.855 176.838 176.094 -0.185 0.000 1.365 49 V CA -0.649 61.509 62.300 -0.237 0.000 1.044 49 V CB -0.716 30.884 31.823 -0.371 0.000 0.820 49 V HN 0.503 nan 8.190 nan 0.000 0.444 50 M N 0.767 120.261 119.600 -0.176 0.000 2.248 50 M HA 0.585 5.064 4.480 -0.001 0.000 0.337 50 M C 1.336 177.559 176.300 -0.129 0.000 1.121 50 M CA 0.767 55.972 55.300 -0.158 0.000 1.155 50 M CB 1.180 33.665 32.600 -0.191 0.000 1.514 50 M HN 0.098 nan 8.290 nan 0.000 0.452 51 A N 2.925 125.678 122.820 -0.112 0.000 1.877 51 A HA -0.014 4.306 4.320 -0.001 0.000 0.216 51 A C 1.363 178.900 177.584 -0.078 0.000 1.186 51 A CA 1.550 53.533 52.037 -0.091 0.000 0.620 51 A CB -1.006 17.942 19.000 -0.086 0.000 0.822 51 A HN 1.008 nan 8.150 nan 0.000 0.443 52 S N 0.051 115.703 115.700 -0.080 0.000 2.600 52 S HA 0.444 4.914 4.470 -0.001 0.000 0.265 52 S C -0.178 174.400 174.600 -0.036 0.000 1.325 52 S CA -0.020 58.151 58.200 -0.049 0.000 1.002 52 S CB 0.745 63.923 63.200 -0.037 0.000 0.921 52 S HN 0.719 nan 8.310 nan 0.000 0.554 53 E N -0.249 119.948 120.200 -0.005 0.000 2.446 53 E HA 0.612 4.962 4.350 -0.001 0.000 0.276 53 E C 0.677 177.302 176.600 0.043 0.000 0.969 53 E CA -0.985 55.420 56.400 0.008 0.000 0.800 53 E CB 0.569 30.267 29.700 -0.003 0.000 1.341 53 E HN 1.038 nan 8.360 nan 0.000 0.460 54 G N 1.709 110.542 108.800 0.055 0.000 2.698 54 G HA2 -0.483 3.476 3.960 -0.001 0.000 0.337 54 G HA3 -0.483 3.476 3.960 -0.001 0.000 0.337 54 G C 0.912 175.868 174.900 0.094 0.000 1.286 54 G CA 1.120 46.262 45.100 0.070 0.000 1.000 54 G HN 0.709 nan 8.290 nan 0.000 0.547 55 E N 0.027 120.276 120.200 0.081 0.000 2.110 55 E HA -0.047 4.302 4.350 -0.001 0.000 0.193 55 E C 2.700 179.364 176.600 0.106 0.000 0.988 55 E CA 2.093 58.549 56.400 0.094 0.000 0.804 55 E CB -0.355 29.390 29.700 0.074 0.000 0.745 55 E HN 0.525 nan 8.360 nan 0.000 0.458 56 M N -0.707 118.946 119.600 0.088 0.000 2.117 56 M HA -0.147 4.332 4.480 -0.001 0.000 0.262 56 M C 2.012 178.394 176.300 0.135 0.000 1.065 56 M CA 1.924 57.280 55.300 0.092 0.000 1.114 56 M CB -0.076 32.556 32.600 0.054 0.000 1.361 56 M HN 0.177 nan 8.290 nan 0.000 0.408 57 A N 0.601 123.507 122.820 0.142 0.000 1.873 57 A HA -0.098 4.221 4.320 -0.001 0.000 0.215 57 A C 1.998 179.769 177.584 0.312 0.000 1.186 57 A CA 1.397 53.572 52.037 0.229 0.000 0.616 57 A CB -0.956 18.151 19.000 0.179 0.000 0.823 57 A HN 0.585 nan 8.150 nan 0.000 0.442 58 L N -0.792 120.553 121.223 0.203 0.000 2.056 58 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 58 L C 3.088 179.979 176.870 0.036 0.000 1.078 58 L CA 1.031 55.892 54.840 0.035 0.000 0.749 58 L CB -0.527 41.598 42.059 0.110 0.000 0.901 58 L HN 0.443 nan 8.230 nan 0.000 0.433 59 A N -0.597 122.325 122.820 0.169 0.000 1.930 59 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 59 A C 2.107 179.780 177.584 0.148 0.000 1.175 59 A CA 1.885 54.039 52.037 0.195 0.000 0.627 59 A CB -0.773 18.321 19.000 0.156 0.000 0.815 59 A HN 0.529 nan 8.150 nan 0.000 0.443 60 H N -0.607 118.502 119.070 0.065 0.000 2.357 60 H HA -0.063 4.493 4.556 -0.001 0.000 0.301 60 H C 1.942 177.262 175.328 -0.013 0.000 1.082 60 H CA 2.045 58.123 56.048 0.050 0.000 1.342 60 H CB -0.279 29.525 29.762 0.070 0.000 1.389 60 H HN 0.442 nan 8.280 nan 0.000 0.511 61 M N -0.699 118.781 119.600 -0.201 0.000 2.086 61 M HA -0.231 4.249 4.480 -0.001 0.000 0.261 61 M C 1.457 177.475 176.300 -0.471 0.000 1.067 61 M CA 1.930 56.938 55.300 -0.487 0.000 1.116 61 M CB -0.340 31.713 32.600 -0.911 0.000 1.348 61 M HN 0.406 nan 8.290 nan 0.000 0.407 62 Y N 0.247 120.417 120.300 -0.217 0.000 2.293 62 Y HA -0.211 4.339 4.550 -0.001 0.000 0.291 62 Y C 2.539 178.365 175.900 -0.125 0.000 1.137 62 Y CA 1.518 59.524 58.100 -0.158 0.000 1.202 62 Y CB -0.253 38.152 38.460 -0.091 0.000 0.990 62 Y HN 0.443 nan 8.280 nan 0.000 0.537 63 E N 0.410 120.619 120.200 0.016 0.000 2.072 63 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 63 E C 1.995 178.581 176.600 -0.023 0.000 0.985 63 E CA 1.090 57.496 56.400 0.010 0.000 0.801 63 E CB 0.007 29.720 29.700 0.023 0.000 0.750 63 E HN 0.325 nan 8.360 nan 0.000 0.452 64 I N 1.267 121.732 120.570 -0.175 0.000 2.252 64 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 64 I C 2.570 178.640 176.117 -0.079 0.000 1.102 64 I CA 1.182 62.408 61.300 -0.123 0.000 1.385 64 I CB -1.494 36.261 38.000 -0.409 0.000 1.064 64 I HN 0.121 nan 8.210 nan 0.000 0.414 65 A N 0.153 122.816 122.820 -0.262 0.000 1.978 65 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 65 A C 2.278 179.941 177.584 0.132 0.000 1.170 65 A CA 1.957 53.864 52.037 -0.218 0.000 0.636 65 A CB -0.407 18.480 19.000 -0.188 0.000 0.810 65 A HN 0.376 nan 8.150 nan 0.000 0.448 66 E N -0.172 120.088 120.200 0.100 0.000 2.042 66 E HA -0.016 4.333 4.350 -0.001 0.000 0.189 66 E C 1.930 178.592 176.600 0.103 0.000 0.974 66 E CA 1.286 57.750 56.400 0.107 0.000 0.806 66 E CB -0.220 29.521 29.700 0.069 0.000 0.769 66 E HN 0.447 nan 8.360 nan 0.000 0.451 67 K N -0.834 119.627 120.400 0.101 0.000 2.103 67 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 67 K C 0.861 177.410 176.600 -0.084 0.000 1.048 67 K CA 1.167 57.466 56.287 0.019 0.000 0.930 67 K CB -0.174 32.364 32.500 0.064 0.000 0.716 67 K HN 0.110 nan 8.250 nan 0.000 0.444 68 F N 0.821 120.831 119.950 0.100 0.000 2.684 68 F HA 0.145 4.672 4.527 -0.001 0.000 0.298 68 F C 0.301 176.269 175.800 0.279 0.000 1.120 68 F CA -0.811 57.296 58.000 0.178 0.000 1.332 68 F CB -0.374 38.748 39.000 0.204 0.000 0.986 68 F HN 0.006 nan 8.300 nan 0.000 0.524 69 N N 1.180 120.067 118.700 0.313 0.000 2.301 69 N HA -0.006 4.733 4.740 -0.001 0.000 0.267 69 N C 1.330 176.923 175.510 0.138 0.000 1.304 69 N CA 1.379 54.586 53.050 0.262 0.000 0.851 69 N CB 0.472 39.047 38.487 0.146 0.000 1.070 69 N HN 0.622 nan 8.380 nan 0.000 0.483 70 G N 3.301 112.121 108.800 0.033 0.000 2.184 70 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.264 70 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.264 70 G C 0.296 175.148 174.900 -0.081 0.000 0.975 70 G CA 0.310 45.365 45.100 -0.075 0.000 0.642 70 G HN 0.761 nan 8.290 nan 0.000 0.536 71 N N -0.466 118.255 118.700 0.034 0.000 2.571 71 N HA 0.451 5.190 4.740 -0.001 0.000 0.298 71 N C -0.440 175.196 175.510 0.209 0.000 1.671 71 N CA -0.133 52.991 53.050 0.123 0.000 0.900 71 N CB 0.289 38.938 38.487 0.270 0.000 1.365 71 N HN 0.534 nan 8.380 nan 0.000 0.493 72 F N -1.390 118.536 119.950 -0.040 0.000 2.631 72 F HA 0.611 5.138 4.527 -0.001 0.000 0.308 72 F C -1.729 173.982 175.800 -0.148 0.000 1.097 72 F CA -1.285 56.668 58.000 -0.078 0.000 0.952 72 F CB 0.472 39.460 39.000 -0.019 0.000 1.307 72 F HN -0.287 nan 8.300 nan 0.000 0.450 73 F N 3.105 123.160 119.950 0.176 0.000 2.404 73 F HA 0.531 5.058 4.527 -0.001 0.000 0.345 73 F C -0.195 175.753 175.800 0.247 0.000 1.110 73 F CA -0.755 57.301 58.000 0.094 0.000 1.130 73 F CB 1.723 40.767 39.000 0.074 0.000 1.129 73 F HN 0.543 nan 8.300 nan 0.000 0.500 74 L N 5.532 126.954 121.223 0.332 0.000 2.255 74 L HA 0.482 4.822 4.340 -0.001 0.000 0.289 74 L C -1.252 175.695 176.870 0.129 0.000 1.046 74 L CA -0.321 54.711 54.840 0.320 0.000 0.816 74 L CB 0.116 42.358 42.059 0.305 0.000 1.197 74 L HN 0.413 nan 8.230 nan 0.000 0.427 75 L N 5.973 127.204 121.223 0.012 0.000 2.275 75 L HA 0.520 4.859 4.340 -0.001 0.000 0.288 75 L C -0.458 176.131 176.870 -0.468 0.000 1.046 75 L CA -0.047 54.613 54.840 -0.300 0.000 0.805 75 L CB 1.806 43.549 42.059 -0.527 0.000 1.193 75 L HN 0.349 nan 8.230 nan 0.000 0.426 76 V N 3.212 122.872 119.914 -0.422 0.000 2.384 76 V HA 0.444 4.563 4.120 -0.001 0.000 0.287 76 V C -0.171 175.701 176.094 -0.370 0.000 1.020 76 V CA -0.762 61.337 62.300 -0.335 0.000 0.850 76 V CB 1.566 33.278 31.823 -0.186 0.000 0.987 76 V HN 0.740 nan 8.190 nan 0.000 0.436 77 E N 3.540 123.573 120.200 -0.280 0.000 2.165 77 E HA 0.633 4.982 4.350 -0.001 0.000 0.266 77 E C -0.009 176.585 176.600 -0.011 0.000 0.889 77 E CA 0.149 56.496 56.400 -0.088 0.000 0.756 77 E CB 1.711 31.516 29.700 0.174 0.000 1.131 77 E HN 1.129 nan 8.360 nan 0.000 0.411 78 G N 2.000 110.796 108.800 -0.006 0.000 2.663 78 G HA2 0.108 4.067 3.960 -0.001 0.000 0.686 78 G HA3 0.108 4.067 3.960 -0.001 0.000 0.686 78 G C -0.391 174.490 174.900 -0.032 0.000 1.246 78 G CA -0.525 44.578 45.100 0.004 0.000 0.795 78 G HN 0.760 nan 8.290 nan 0.000 0.627 79 A N 0.113 122.921 122.820 -0.020 0.000 2.296 79 A HA 0.807 5.127 4.320 -0.001 0.000 0.264 79 A C 0.526 178.072 177.584 -0.063 0.000 1.097 79 A CA -0.044 51.970 52.037 -0.038 0.000 0.811 79 A CB 0.417 19.410 19.000 -0.010 0.000 1.072 79 A HN 1.360 nan 8.150 nan 0.000 0.495 80 I N 1.664 122.178 120.570 -0.093 0.000 2.354 80 I HA 0.310 4.479 4.170 -0.001 0.000 0.286 80 I C -2.282 173.785 176.117 -0.084 0.000 1.007 80 I CA -1.934 59.271 61.300 -0.159 0.000 1.167 80 I CB 2.052 39.822 38.000 -0.383 0.000 1.320 80 I HN 0.391 nan 8.210 nan 0.000 0.458 81 P HA 0.155 nan 4.420 nan 0.000 0.292 81 P C 0.490 177.837 177.300 0.077 0.000 1.326 81 P CA -0.326 62.804 63.100 0.051 0.000 0.787 81 P CB 1.282 33.047 31.700 0.108 0.000 0.903 82 T N -0.180 114.437 114.554 0.105 0.000 3.044 82 T HA 0.299 4.648 4.350 -0.001 0.000 0.250 82 T C 0.952 175.733 174.700 0.135 0.000 1.081 82 T CA -0.059 62.118 62.100 0.130 0.000 1.040 82 T CB -0.101 68.868 68.868 0.168 0.000 0.962 82 T HN 0.394 nan 8.240 nan 0.000 0.506 83 A N 1.891 124.816 122.820 0.175 0.000 2.406 83 A HA 0.506 4.825 4.320 -0.001 0.000 0.243 83 A C 0.684 178.345 177.584 0.129 0.000 1.082 83 A CA -0.490 51.659 52.037 0.188 0.000 0.786 83 A CB -0.026 19.141 19.000 0.277 0.000 1.029 83 A HN 0.307 nan 8.150 nan 0.000 0.495 84 K N 0.186 120.615 120.400 0.050 0.000 3.077 84 K HA -0.177 4.142 4.320 -0.001 0.000 0.264 84 K C -0.062 176.491 176.600 -0.078 0.000 1.008 84 K CA 1.286 57.527 56.287 -0.076 0.000 0.740 84 K CB -1.868 30.446 32.500 -0.310 0.000 1.273 84 K HN 0.943 nan 8.250 nan 0.000 0.477 85 E N -2.057 118.138 120.200 -0.008 0.000 2.586 85 E HA -0.229 4.120 4.350 -0.001 0.000 0.259 85 E C 0.764 177.370 176.600 0.009 0.000 1.107 85 E CA 1.606 58.010 56.400 0.008 0.000 0.754 85 E CB -1.846 27.850 29.700 -0.006 0.000 1.335 85 E HN 0.791 nan 8.360 nan 0.000 0.411 86 G N -0.594 108.220 108.800 0.023 0.000 2.155 86 G HA2 -0.459 3.500 3.960 -0.001 0.000 0.257 86 G HA3 -0.459 3.500 3.960 -0.001 0.000 0.257 86 G C 0.813 175.710 174.900 -0.006 0.000 0.983 86 G CA 0.557 45.675 45.100 0.031 0.000 0.676 86 G HN 0.418 nan 8.290 nan 0.000 0.528 87 R N -1.051 119.393 120.500 -0.093 0.000 2.339 87 R HA 0.118 4.458 4.340 -0.001 0.000 0.199 87 R C 1.438 177.643 176.300 -0.158 0.000 1.018 87 R CA 0.728 56.740 56.100 -0.148 0.000 1.036 87 R CB -0.144 30.029 30.300 -0.212 0.000 0.899 87 R HN 0.628 nan 8.270 nan 0.000 0.473 88 Y N -1.521 118.785 120.300 0.011 0.000 2.529 88 Y HA 0.017 4.567 4.550 -0.001 0.000 0.290 88 Y C 0.683 176.587 175.900 0.006 0.000 1.177 88 Y CA -0.268 57.837 58.100 0.009 0.000 1.305 88 Y CB 0.626 39.091 38.460 0.008 0.000 1.047 88 Y HN 0.020 nan 8.280 nan 0.000 0.522 89 C N 1.816 121.187 119.300 0.118 0.000 3.027 89 C HA 0.423 4.882 4.460 -0.001 0.000 0.350 89 C C -1.114 173.903 174.990 0.044 0.000 1.042 89 C CA -1.124 57.938 59.018 0.073 0.000 1.350 89 C CB -1.245 26.527 27.740 0.053 0.000 1.809 89 C HN 0.090 nan 8.230 nan 0.000 0.513 90 I N 6.773 127.369 120.570 0.044 0.000 2.297 90 I HA 0.188 4.358 4.170 -0.001 0.000 0.291 90 I C 1.262 177.409 176.117 0.049 0.000 1.033 90 I CA 0.116 61.439 61.300 0.038 0.000 1.253 90 I CB 1.328 39.347 38.000 0.032 0.000 1.396 90 I HN 0.595 nan 8.210 nan 0.000 0.476 91 V N 3.753 123.699 119.914 0.053 0.000 3.506 91 V HA 0.596 4.715 4.120 -0.001 0.000 0.263 91 V C 0.718 176.863 176.094 0.085 0.000 1.203 91 V CA 0.733 63.075 62.300 0.071 0.000 1.133 91 V CB -0.053 31.810 31.823 0.067 0.000 0.802 91 V HN 0.792 nan 8.190 nan 0.000 0.459 92 G N -1.509 107.336 108.800 0.075 0.000 2.466 92 G HA2 0.677 4.636 3.960 -0.001 0.000 0.291 92 G HA3 0.677 4.636 3.960 -0.001 0.000 0.291 92 G C -1.200 173.746 174.900 0.076 0.000 1.460 92 G CA 0.392 45.542 45.100 0.085 0.000 0.791 92 G HN 0.810 nan 8.290 nan 0.000 0.505 98 K N 0.625 121.059 120.400 0.056 0.000 2.089 98 K HA 0.266 4.586 4.320 -0.001 0.000 0.210 98 K C 1.338 177.952 176.600 0.023 0.000 1.048 98 K CA 2.453 58.765 56.287 0.041 0.000 0.926 98 K CB -1.219 31.308 32.500 0.045 0.000 0.714 98 K HN 2.496 nan 8.250 nan 0.000 0.448 99 A N 1.549 124.376 122.820 0.012 0.000 2.512 99 A HA 0.419 4.738 4.320 -0.001 0.000 0.278 99 A C 0.742 178.328 177.584 0.004 0.000 1.128 99 A CA 0.820 52.858 52.037 0.001 0.000 0.818 99 A CB -2.525 16.465 19.000 -0.016 0.000 1.044 99 A HN 1.880 nan 8.150 nan 0.000 0.526 100 H N 0.388 119.463 119.070 0.007 0.000 2.750 100 H HA 0.334 4.890 4.556 -0.001 0.000 0.236 100 H C 1.423 176.756 175.328 0.008 0.000 0.693 100 H CA 2.280 58.333 56.048 0.008 0.000 1.469 100 H CB -1.827 27.939 29.762 0.005 0.000 1.285 100 H HN 3.114 nan 8.280 nan 0.000 0.448 101 H N -0.851 118.227 119.070 0.013 0.000 1.452 101 H HA 0.451 5.006 4.556 -0.001 0.000 0.090 101 H C 1.317 176.655 175.328 0.016 0.000 2.464 101 H CA 3.219 59.276 56.048 0.014 0.000 1.901 101 H CB -1.913 27.855 29.762 0.009 0.000 2.257 101 H HN 3.694 nan 8.280 nan 0.000 0.961 102 H N -3.195 115.885 119.070 0.015 0.000 3.604 102 H HA 0.523 5.079 4.556 -0.001 0.000 0.391 102 H C 0.201 175.547 175.328 0.030 0.000 1.269 102 H CA 1.576 57.634 56.048 0.017 0.000 1.370 102 H CB -2.497 27.271 29.762 0.010 0.000 1.450 102 H HN 2.775 nan 8.280 nan 0.000 0.443 103 E N 1.656 121.872 120.200 0.027 0.000 2.259 103 E HA 0.669 5.018 4.350 -0.001 0.000 0.281 103 E C 0.430 177.054 176.600 0.040 0.000 1.027 103 E CA 0.021 56.441 56.400 0.034 0.000 0.838 103 E CB 1.752 31.466 29.700 0.022 0.000 1.066 103 E HN 1.658 nan 8.360 nan 0.000 0.401 104 V N 3.419 123.366 119.914 0.056 0.000 2.394 104 V HA 0.518 4.637 4.120 -0.001 0.000 0.282 104 V C 0.868 176.992 176.094 0.051 0.000 1.031 104 V CA -0.206 62.133 62.300 0.064 0.000 0.881 104 V CB 1.237 33.121 31.823 0.101 0.000 0.982 104 V HN 0.971 nan 8.190 nan 0.000 0.451 105 T N 2.055 116.635 114.554 0.043 0.000 2.902 105 T HA 0.368 4.717 4.350 -0.001 0.000 0.280 105 T C 0.968 175.680 174.700 0.020 0.000 0.992 105 T CA -0.502 61.615 62.100 0.029 0.000 1.015 105 T CB 1.174 70.058 68.868 0.025 0.000 1.044 105 T HN 0.458 nan 8.240 nan 0.000 0.520 106 M N 1.150 120.745 119.600 -0.008 0.000 2.159 106 M HA 0.034 4.514 4.480 -0.001 0.000 0.263 106 M C 2.118 178.354 176.300 -0.106 0.000 1.063 106 M CA 1.746 57.017 55.300 -0.049 0.000 1.110 106 M CB -1.007 31.550 32.600 -0.072 0.000 1.374 106 M HN 0.785 nan 8.290 nan 0.000 0.411 107 M N -0.444 119.084 119.600 -0.120 0.000 2.073 107 M HA -0.278 4.201 4.480 -0.001 0.000 0.258 107 M C 1.992 178.367 176.300 0.125 0.000 1.070 107 M CA 2.167 57.394 55.300 -0.121 0.000 1.103 107 M CB -0.552 32.084 32.600 0.060 0.000 1.321 107 M HN 0.325 nan 8.290 nan 0.000 0.405 108 E N 0.106 120.371 120.200 0.109 0.000 2.051 108 E HA -0.234 4.116 4.350 -0.001 0.000 0.192 108 E C 1.864 178.543 176.600 0.132 0.000 0.991 108 E CA 1.235 57.712 56.400 0.128 0.000 0.799 108 E CB -0.250 29.504 29.700 0.090 0.000 0.748 108 E HN 0.279 nan 8.360 nan 0.000 0.449 109 L N 1.049 122.330 121.223 0.097 0.000 2.012 109 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 109 L C 2.002 178.941 176.870 0.114 0.000 1.073 109 L CA 1.546 56.442 54.840 0.093 0.000 0.748 109 L CB -0.269 41.806 42.059 0.027 0.000 0.891 109 L HN 0.154 nan 8.230 nan 0.000 0.431 110 I N -0.607 120.033 120.570 0.116 0.000 2.252 110 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 110 I C 2.662 178.967 176.117 0.314 0.000 1.102 110 I CA 1.190 62.612 61.300 0.203 0.000 1.385 110 I CB -1.299 36.792 38.000 0.153 0.000 1.064 110 I HN 0.398 nan 8.210 nan 0.000 0.414 111 R N 0.626 121.344 120.500 0.363 0.000 2.105 111 R HA -0.212 4.127 4.340 -0.001 0.000 0.239 111 R C 2.081 178.468 176.300 0.146 0.000 1.135 111 R CA 1.758 58.020 56.100 0.269 0.000 0.967 111 R CB -0.118 30.329 30.300 0.246 0.000 0.861 111 R HN 0.341 nan 8.270 nan 0.000 0.442 112 D N -0.133 120.359 120.400 0.153 0.000 2.106 112 D HA -0.119 4.520 4.640 -0.001 0.000 0.203 112 D C 1.826 178.217 176.300 0.152 0.000 0.977 112 D CA 0.940 55.019 54.000 0.131 0.000 0.844 112 D CB 0.136 41.028 40.800 0.152 0.000 1.002 112 D HN 0.087 nan 8.370 nan 0.000 0.461 113 L N 1.250 122.584 121.223 0.184 0.000 2.072 113 L HA 0.067 4.406 4.340 -0.001 0.000 0.205 113 L C 2.616 179.640 176.870 0.257 0.000 1.079 113 L CA 1.400 56.388 54.840 0.247 0.000 0.752 113 L CB -1.385 40.797 42.059 0.206 0.000 0.906 113 L HN 0.022 nan 8.230 nan 0.000 0.436 114 A N 0.217 123.157 122.820 0.200 0.000 1.917 114 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 114 A C 0.000 177.585 177.584 0.001 0.000 1.182 114 A CA 2.023 54.149 52.037 0.149 0.000 0.633 114 A CB -1.930 17.201 19.000 0.218 0.000 0.819 114 A HN 0.331 nan 8.150 nan 0.000 0.448 115 P HA -0.082 nan 4.420 nan 0.000 0.223 115 P C 0.868 178.145 177.300 -0.038 0.000 1.151 115 P CA 1.275 64.335 63.100 -0.068 0.000 0.787 115 P CB 0.009 31.678 31.700 -0.053 0.000 0.788 116 K N -0.715 119.700 120.400 0.027 0.000 2.379 116 K HA 0.091 4.410 4.320 -0.001 0.000 0.194 116 K C 1.002 177.461 176.600 -0.234 0.000 1.031 116 K CA 0.119 56.433 56.287 0.045 0.000 1.037 116 K CB -0.016 32.646 32.500 0.269 0.000 0.824 116 K HN 0.184 nan 8.250 nan 0.000 0.516 117 S N 0.273 115.706 115.700 -0.446 0.000 2.614 117 S HA 0.108 4.577 4.470 -0.001 0.000 0.265 117 S C 1.104 175.382 174.600 -0.537 0.000 1.303 117 S CA -0.803 56.806 58.200 -0.984 0.000 1.000 117 S CB 1.154 63.988 63.200 -0.611 0.000 0.935 117 S HN 0.255 nan 8.310 nan 0.000 0.551 118 L N 0.813 121.679 121.223 -0.594 0.000 2.072 118 L HA 0.349 4.688 4.340 -0.001 0.000 0.205 118 L C 0.586 177.328 176.870 -0.213 0.000 1.079 118 L CA 1.278 55.890 54.840 -0.381 0.000 0.752 118 L CB -0.473 41.245 42.059 -0.568 0.000 0.906 118 L HN 0.987 nan 8.230 nan 0.000 0.436 119 A N -1.425 121.293 122.820 -0.170 0.000 2.597 119 A HA 0.565 4.885 4.320 -0.001 0.000 0.292 119 A C -0.852 176.816 177.584 0.139 0.000 1.057 119 A CA -0.461 51.615 52.037 0.065 0.000 0.674 119 A CB 1.023 20.152 19.000 0.215 0.000 1.278 119 A HN 0.002 nan 8.150 nan 0.000 0.416 120 T N 1.075 115.739 114.554 0.183 0.000 2.794 120 T HA 0.581 4.930 4.350 -0.001 0.000 0.280 120 T C -0.735 174.024 174.700 0.098 0.000 0.987 120 T CA -0.312 61.888 62.100 0.167 0.000 0.993 120 T CB 1.227 70.249 68.868 0.256 0.000 0.939 120 T HN 0.766 nan 8.240 nan 0.000 0.449 121 V N 2.796 122.735 119.914 0.042 0.000 2.350 121 V HA 0.626 4.745 4.120 -0.001 0.000 0.285 121 V C 0.191 176.203 176.094 -0.136 0.000 1.014 121 V CA -1.091 61.190 62.300 -0.031 0.000 0.831 121 V CB 1.230 33.035 31.823 -0.031 0.000 1.000 121 V HN 1.063 nan 8.190 nan 0.000 0.433 122 A N 5.410 128.132 122.820 -0.163 0.000 2.391 122 A HA 0.639 4.958 4.320 -0.001 0.000 0.316 122 A C 0.032 177.497 177.584 -0.199 0.000 1.381 122 A CA -0.383 51.523 52.037 -0.217 0.000 0.998 122 A CB 0.366 19.210 19.000 -0.259 0.000 1.147 122 A HN 1.240 nan 8.150 nan 0.000 0.545 123 V N 1.441 121.225 119.914 -0.217 0.000 2.465 123 V HA 0.883 5.002 4.120 -0.001 0.000 0.279 123 V C 0.405 176.460 176.094 -0.064 0.000 1.045 123 V CA 0.339 62.566 62.300 -0.122 0.000 0.938 123 V CB 0.225 31.963 31.823 -0.142 0.000 0.986 123 V HN 2.432 nan 8.190 nan 0.000 0.467 124 G N 3.334 112.137 108.800 0.006 0.000 2.675 124 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.686 124 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.686 124 G C 0.048 174.929 174.900 -0.031 0.000 1.215 124 G CA -0.194 44.932 45.100 0.042 0.000 0.777 124 G HN 1.184 nan 8.290 nan 0.000 0.638 125 T N 0.490 115.069 114.554 0.043 0.000 2.881 125 T HA -0.155 4.195 4.350 -0.001 0.000 0.270 125 T C 2.580 177.314 174.700 0.056 0.000 1.068 125 T CA 2.128 64.270 62.100 0.070 0.000 1.131 125 T CB -0.298 68.703 68.868 0.221 0.000 0.871 125 T HN 0.719 nan 8.240 nan 0.000 0.479 126 C N 1.862 121.198 119.300 0.060 0.000 2.418 126 C HA -0.111 4.349 4.460 -0.001 0.000 0.280 126 C C 3.273 178.245 174.990 -0.030 0.000 1.223 126 C CA 1.418 60.461 59.018 0.041 0.000 1.736 126 C CB -1.243 26.523 27.740 0.043 0.000 2.056 126 C HN 0.747 nan 8.230 nan 0.000 0.459 127 S N 1.470 117.120 115.700 -0.083 0.000 2.383 127 S HA -0.020 4.449 4.470 -0.001 0.000 0.227 127 S C 1.926 176.394 174.600 -0.220 0.000 1.026 127 S CA 1.332 59.448 58.200 -0.140 0.000 0.981 127 S CB -0.553 62.550 63.200 -0.162 0.000 0.818 127 S HN 0.621 nan 8.310 nan 0.000 0.472 128 A N 0.644 123.262 122.820 -0.337 0.000 1.872 128 A HA 0.153 4.473 4.320 -0.001 0.000 0.214 128 A C 1.593 178.779 177.584 -0.664 0.000 1.187 128 A CA 1.182 52.825 52.037 -0.655 0.000 0.614 128 A CB -0.600 17.774 19.000 -1.044 0.000 0.826 128 A HN 0.668 nan 8.150 nan 0.000 0.442 129 Y N -2.614 117.678 120.300 -0.013 0.000 2.563 129 Y HA 0.438 4.987 4.550 -0.001 0.000 0.250 129 Y C 1.682 177.597 175.900 0.025 0.000 1.126 129 Y CA -0.279 57.825 58.100 0.006 0.000 1.231 129 Y CB 0.343 38.816 38.460 0.022 0.000 1.288 129 Y HN 0.464 nan 8.280 nan 0.000 0.537 130 G N -0.348 108.518 108.800 0.111 0.000 2.475 130 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.209 130 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.209 130 G C 1.160 176.119 174.900 0.099 0.000 1.127 130 G CA 0.188 45.340 45.100 0.086 0.000 0.681 130 G HN 1.054 nan 8.290 nan 0.000 0.517 131 G N 0.777 109.674 108.800 0.162 0.000 2.594 131 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.297 131 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.297 131 G C 1.185 176.134 174.900 0.081 0.000 1.273 131 G CA 1.133 46.346 45.100 0.187 0.000 0.974 131 G HN 1.217 nan 8.290 nan 0.000 0.552 132 I N 1.687 122.303 120.570 0.077 0.000 2.179 132 I HA -0.124 4.046 4.170 -0.001 0.000 0.242 132 I C 0.234 176.352 176.117 0.002 0.000 1.088 132 I CA 2.362 63.668 61.300 0.009 0.000 1.357 132 I CB -2.024 36.000 38.000 0.040 0.000 1.051 132 I HN 0.276 nan 8.210 nan 0.000 0.409 133 P HA -0.083 nan 4.420 nan 0.000 0.220 133 P C 1.083 178.374 177.300 -0.015 0.000 1.148 133 P CA 1.247 64.344 63.100 -0.005 0.000 0.803 133 P CB 0.071 31.773 31.700 0.003 0.000 0.782 134 A N -1.450 121.371 122.820 0.002 0.000 2.345 134 A HA 0.529 4.848 4.320 -0.001 0.000 0.225 134 A C 1.105 178.684 177.584 -0.009 0.000 1.243 134 A CA -0.001 52.038 52.037 0.003 0.000 0.875 134 A CB -0.687 18.329 19.000 0.027 0.000 0.929 134 A HN 0.196 nan 8.150 nan 0.000 0.502 135 A N 0.137 122.942 122.820 -0.026 0.000 2.313 135 A HA 0.456 4.775 4.320 -0.001 0.000 0.261 135 A C 0.194 177.748 177.584 -0.048 0.000 1.090 135 A CA -0.449 51.560 52.037 -0.048 0.000 0.807 135 A CB 0.097 19.049 19.000 -0.080 0.000 1.055 135 A HN 0.336 nan 8.150 nan 0.000 0.492 136 E N -0.210 119.956 120.200 -0.055 0.000 2.652 136 E HA 0.209 4.558 4.350 -0.001 0.000 0.255 136 E C 1.189 177.759 176.600 -0.050 0.000 0.952 136 E CA 1.772 58.141 56.400 -0.050 0.000 0.947 136 E CB 0.261 29.926 29.700 -0.058 0.000 0.912 136 E HN 1.375 nan 8.360 nan 0.000 0.489 137 G N 3.320 112.094 108.800 -0.043 0.000 2.238 137 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.217 137 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.217 137 G C 0.307 175.177 174.900 -0.050 0.000 0.996 137 G CA 0.120 45.194 45.100 -0.043 0.000 0.632 137 G HN 0.643 nan 8.290 nan 0.000 0.503 138 N N -0.074 118.593 118.700 -0.055 0.000 2.508 138 N HA 0.416 5.155 4.740 -0.001 0.000 0.264 138 N C 0.913 176.374 175.510 -0.081 0.000 1.216 138 N CA 0.341 53.344 53.050 -0.078 0.000 0.943 138 N CB 1.652 40.093 38.487 -0.076 0.000 1.113 138 N HN 0.899 nan 8.380 nan 0.000 0.447 139 V N -2.133 117.703 119.914 -0.130 0.000 3.159 139 V HA 0.261 4.380 4.120 -0.001 0.000 0.333 139 V C 0.982 176.973 176.094 -0.172 0.000 1.424 139 V CA 0.312 62.549 62.300 -0.105 0.000 1.125 139 V CB -0.629 31.152 31.823 -0.068 0.000 1.075 139 V HN 0.906 nan 8.190 nan 0.000 0.482 140 T N -3.407 110.995 114.554 -0.254 0.000 3.086 140 T HA 0.350 4.700 4.350 -0.001 0.000 0.250 140 T C 1.640 176.350 174.700 0.017 0.000 1.074 140 T CA 0.800 62.725 62.100 -0.291 0.000 0.988 140 T CB 0.009 68.618 68.868 -0.433 0.000 0.988 140 T HN 1.729 nan 8.240 nan 0.000 0.530 141 G N 1.357 110.167 108.800 0.017 0.000 2.249 141 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.273 141 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.273 141 G C 0.096 175.027 174.900 0.052 0.000 1.036 141 G CA 0.306 45.440 45.100 0.057 0.000 0.824 141 G HN 0.818 nan 8.290 nan 0.000 0.504 142 S N -0.404 115.306 115.700 0.018 0.000 2.544 142 S HA 0.419 4.889 4.470 -0.001 0.000 0.290 142 S C 0.621 175.240 174.600 0.031 0.000 1.276 142 S CA 0.515 58.723 58.200 0.013 0.000 1.075 142 S CB 0.324 63.519 63.200 -0.008 0.000 0.849 142 S HN 0.508 nan 8.310 nan 0.000 0.494 143 K N 2.264 122.683 120.400 0.031 0.000 2.385 143 K HA 0.428 4.747 4.320 -0.001 0.000 0.248 143 K C -0.158 176.460 176.600 0.029 0.000 0.955 143 K CA -0.771 55.550 56.287 0.057 0.000 0.816 143 K CB 1.760 34.333 32.500 0.123 0.000 1.250 143 K HN 0.710 nan 8.250 nan 0.000 0.434 144 S N 0.013 115.741 115.700 0.047 0.000 2.624 144 S HA 0.091 4.560 4.470 -0.001 0.000 0.263 144 S C 1.277 175.870 174.600 -0.011 0.000 1.287 144 S CA -0.806 57.396 58.200 0.003 0.000 0.990 144 S CB 1.081 64.302 63.200 0.034 0.000 0.950 144 S HN 0.299 nan 8.310 nan 0.000 0.561 145 V N 2.151 121.994 119.914 -0.118 0.000 2.427 145 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 145 V C 2.908 178.838 176.094 -0.274 0.000 1.051 145 V CA 2.164 64.336 62.300 -0.212 0.000 1.048 145 V CB -1.294 30.294 31.823 -0.392 0.000 0.666 145 V HN 0.975 nan 8.190 nan 0.000 0.456 146 R N 0.443 120.820 120.500 -0.205 0.000 2.096 146 R HA -0.165 4.174 4.340 -0.001 0.000 0.235 146 R C 1.673 178.012 176.300 0.066 0.000 1.127 146 R CA 2.029 58.070 56.100 -0.097 0.000 0.968 146 R CB -0.713 29.571 30.300 -0.027 0.000 0.861 146 R HN 0.368 nan 8.270 nan 0.000 0.440 147 D N 0.338 120.792 120.400 0.091 0.000 2.149 147 D HA -0.110 4.529 4.640 -0.001 0.000 0.201 147 D C 1.548 177.962 176.300 0.191 0.000 0.972 147 D CA 0.848 54.924 54.000 0.127 0.000 0.835 147 D CB -0.275 40.595 40.800 0.116 0.000 0.966 147 D HN 0.181 nan 8.370 nan 0.000 0.476 148 F N 0.516 120.513 119.950 0.078 0.000 2.146 148 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 148 F C 1.931 177.885 175.800 0.257 0.000 1.096 148 F CA 0.878 58.960 58.000 0.136 0.000 1.275 148 F CB -0.193 38.879 39.000 0.121 0.000 1.008 148 F HN -0.192 nan 8.300 nan 0.000 0.480 149 F N 0.678 120.651 119.950 0.037 0.000 2.095 149 F HA -0.151 4.376 4.527 -0.001 0.000 0.298 149 F C 2.636 178.376 175.800 -0.100 0.000 1.104 149 F CA 0.992 58.962 58.000 -0.051 0.000 1.232 149 F CB -1.632 37.384 39.000 0.027 0.000 0.987 149 F HN 0.067 nan 8.300 nan 0.000 0.475 150 A N -0.023 122.891 122.820 0.156 0.000 1.877 150 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 150 A C 2.063 179.636 177.584 -0.019 0.000 1.186 150 A CA 2.020 54.091 52.037 0.057 0.000 0.620 150 A CB -0.941 18.098 19.000 0.066 0.000 0.822 150 A HN 0.285 nan 8.150 nan 0.000 0.443 151 D N -0.131 120.242 120.400 -0.044 0.000 2.123 151 D HA -0.113 4.526 4.640 -0.001 0.000 0.196 151 D C 1.716 177.912 176.300 -0.174 0.000 0.992 151 D CA 1.243 55.189 54.000 -0.090 0.000 0.833 151 D CB -0.229 40.523 40.800 -0.082 0.000 0.954 151 D HN 0.454 nan 8.370 nan 0.000 0.455 152 E N 0.257 120.272 120.200 -0.310 0.000 2.481 152 E HA -0.009 4.341 4.350 -0.001 0.000 0.195 152 E C 0.257 176.730 176.600 -0.212 0.000 1.047 152 E CA 0.103 56.298 56.400 -0.341 0.000 0.867 152 E CB 0.237 29.577 29.700 -0.600 0.000 0.858 152 E HN 0.323 nan 8.360 nan 0.000 0.513 153 K N 0.309 120.616 120.400 -0.155 0.000 3.167 153 K HA -0.173 4.146 4.320 -0.001 0.000 0.272 153 K C -0.346 176.155 176.600 -0.163 0.000 1.137 153 K CA 0.229 56.445 56.287 -0.117 0.000 0.800 153 K CB -1.833 30.611 32.500 -0.093 0.000 1.253 153 K HN 0.156 nan 8.250 nan 0.000 0.497 154 I N 1.787 122.207 120.570 -0.250 0.000 2.352 154 I HA 0.032 4.202 4.170 -0.001 0.000 0.290 154 I C 0.717 176.621 176.117 -0.354 0.000 1.036 154 I CA -0.080 60.967 61.300 -0.422 0.000 1.336 154 I CB 0.741 38.215 38.000 -0.876 0.000 1.407 154 I HN 0.037 nan 8.210 nan 0.000 0.497 155 E N 6.728 126.779 120.200 -0.248 0.000 2.167 155 E HA 0.300 4.650 4.350 -0.001 0.000 0.247 155 E C -0.742 175.784 176.600 -0.123 0.000 0.961 155 E CA -0.471 55.851 56.400 -0.131 0.000 0.797 155 E CB 1.156 30.809 29.700 -0.078 0.000 1.182 155 E HN 0.284 nan 8.360 nan 0.000 0.437 156 K N 1.688 122.029 120.400 -0.098 0.000 2.498 156 K HA 0.285 4.605 4.320 -0.001 0.000 0.254 156 K C -1.239 175.444 176.600 0.140 0.000 0.933 156 K CA -0.911 55.366 56.287 -0.018 0.000 0.806 156 K CB 1.307 33.740 32.500 -0.112 0.000 1.301 156 K HN 0.239 nan 8.250 nan 0.000 0.432 157 L N 4.059 125.347 121.223 0.109 0.000 2.559 157 L HA 0.330 4.669 4.340 -0.001 0.000 0.274 157 L C -1.180 175.801 176.870 0.185 0.000 1.205 157 L CA 0.388 55.305 54.840 0.128 0.000 0.907 157 L CB 0.018 42.139 42.059 0.102 0.000 1.153 157 L HN 0.657 nan 8.230 nan 0.000 0.490 158 L N 6.488 127.807 121.223 0.161 0.000 2.406 158 L HA 0.621 4.960 4.340 -0.001 0.000 0.272 158 L C -1.195 175.701 176.870 0.043 0.000 0.980 158 L CA -0.281 54.621 54.840 0.103 0.000 0.831 158 L CB 1.891 43.969 42.059 0.033 0.000 1.253 158 L HN 0.373 nan 8.230 nan 0.000 0.406 159 V N 4.733 124.666 119.914 0.033 0.000 2.435 159 V HA 0.559 4.678 4.120 -0.001 0.000 0.290 159 V C -0.350 175.721 176.094 -0.038 0.000 1.030 159 V CA -0.741 61.573 62.300 0.023 0.000 0.881 159 V CB 1.607 33.469 31.823 0.065 0.000 0.983 159 V HN 0.751 nan 8.190 nan 0.000 0.445 160 N N 3.178 121.838 118.700 -0.066 0.000 2.425 160 N HA 0.437 5.176 4.740 -0.001 0.000 0.268 160 N C -0.713 174.719 175.510 -0.130 0.000 0.991 160 N CA -0.277 52.671 53.050 -0.170 0.000 0.931 160 N CB 2.179 40.502 38.487 -0.274 0.000 1.130 160 N HN 0.416 nan 8.380 nan 0.000 0.493 161 V N 4.375 124.234 119.914 -0.092 0.000 2.260 161 V HA 0.249 4.369 4.120 -0.001 0.000 0.263 161 V C -1.838 174.282 176.094 0.044 0.000 1.036 161 V CA -1.418 60.925 62.300 0.073 0.000 0.874 161 V CB 0.796 32.743 31.823 0.206 0.000 1.116 161 V HN 0.514 nan 8.190 nan 0.000 0.454 162 P HA 0.484 nan 4.420 nan 0.000 0.275 162 P C 0.277 177.749 177.300 0.287 0.000 1.270 162 P CA 0.532 63.605 63.100 -0.045 0.000 0.791 162 P CB 1.242 32.878 31.700 -0.108 0.000 1.089 163 G N -2.199 106.758 108.800 0.261 0.000 2.465 163 G HA2 0.033 3.992 3.960 -0.001 0.000 0.681 163 G HA3 0.033 3.992 3.960 -0.001 0.000 0.681 163 G C -1.475 173.540 174.900 0.191 0.000 1.340 163 G CA -0.508 44.816 45.100 0.374 0.000 0.884 163 G HN 0.705 nan 8.290 nan 0.000 0.650 164 C N 4.464 123.799 119.300 0.058 0.000 3.003 164 C HA 0.716 5.175 4.460 -0.001 0.000 0.241 164 C C -1.264 173.716 174.990 -0.016 0.000 1.224 164 C CA -0.946 58.085 59.018 0.022 0.000 1.560 164 C CB -0.768 26.948 27.740 -0.040 0.000 1.768 164 C HN 0.808 nan 8.230 nan 0.000 0.440 165 P HA 0.590 nan 4.420 nan 0.000 0.283 165 P C -3.083 174.422 177.300 0.342 0.000 1.278 165 P CA -1.664 61.540 63.100 0.174 0.000 0.834 165 P CB 0.772 32.566 31.700 0.157 0.000 1.150 166 P HA 0.116 nan 4.420 nan 0.000 0.277 166 P C -0.055 177.214 177.300 -0.051 0.000 1.240 166 P CA 0.069 63.398 63.100 0.383 0.000 0.798 166 P CB 0.167 32.118 31.700 0.417 0.000 0.979 167 H N 4.947 123.360 119.070 -1.094 0.000 2.732 167 H HA 0.050 4.605 4.556 -0.001 0.000 0.351 167 H C -1.332 173.440 175.328 -0.926 0.000 1.090 167 H CA -1.462 53.606 56.048 -1.633 0.000 1.431 167 H CB 0.673 28.812 29.762 -2.704 0.000 1.447 167 H HN 0.265 nan 8.280 nan 0.000 0.582 168 P HA -0.169 nan 4.420 nan 0.000 0.218 168 P C 0.733 177.929 177.300 -0.173 0.000 1.148 168 P CA 1.150 64.090 63.100 -0.267 0.000 0.822 168 P CB 0.486 32.017 31.700 -0.282 0.000 0.784 169 D N -0.954 119.376 120.400 -0.117 0.000 2.144 169 D HA -0.152 4.488 4.640 -0.001 0.000 0.199 169 D C 1.967 177.990 176.300 -0.462 0.000 0.984 169 D CA 0.912 54.779 54.000 -0.221 0.000 0.834 169 D CB -0.724 39.903 40.800 -0.289 0.000 0.955 169 D HN 0.247 nan 8.370 nan 0.000 0.465 170 W N 0.792 121.629 121.300 -0.771 0.000 2.381 170 W HA 0.058 4.718 4.660 -0.001 0.000 0.301 170 W C 2.365 178.588 176.519 -0.493 0.000 1.205 170 W CA 0.244 56.882 57.345 -1.179 0.000 1.285 170 W CB -1.235 27.842 29.460 -0.639 0.000 1.133 170 W HN 0.044 nan 8.180 nan 0.000 0.521 171 M N -0.202 119.397 119.600 -0.003 0.000 2.077 171 M HA -0.183 4.296 4.480 -0.001 0.000 0.261 171 M C 2.017 178.334 176.300 0.029 0.000 1.070 171 M CA 1.577 56.912 55.300 0.058 0.000 1.125 171 M CB -1.159 31.495 32.600 0.090 0.000 1.339 171 M HN -0.275 nan 8.290 nan 0.000 0.409 172 V N 0.356 120.269 119.914 -0.002 0.000 2.295 172 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 172 V C 2.598 178.726 176.094 0.057 0.000 1.049 172 V CA 2.217 64.528 62.300 0.018 0.000 1.024 172 V CB -1.699 30.129 31.823 0.009 0.000 0.648 172 V HN 0.658 nan 8.190 nan 0.000 0.447 173 G N -0.517 108.326 108.800 0.073 0.000 2.440 173 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 173 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 173 G C 1.701 176.789 174.900 0.313 0.000 1.154 173 G CA 1.606 46.861 45.100 0.259 0.000 0.767 173 G HN 0.471 nan 8.290 nan 0.000 0.552 174 T N 0.935 115.673 114.554 0.307 0.000 2.708 174 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 174 T C 2.255 177.017 174.700 0.103 0.000 1.037 174 T CA 1.151 63.412 62.100 0.269 0.000 1.146 174 T CB -0.233 68.787 68.868 0.254 0.000 0.865 174 T HN 0.107 nan 8.240 nan 0.000 0.435 175 L N 1.130 122.360 121.223 0.012 0.000 2.056 175 L HA -0.002 4.338 4.340 -0.001 0.000 0.207 175 L C 2.438 179.279 176.870 -0.048 0.000 1.078 175 L CA 1.344 56.095 54.840 -0.148 0.000 0.749 175 L CB -0.611 41.328 42.059 -0.200 0.000 0.901 175 L HN 0.067 nan 8.230 nan 0.000 0.433 176 V N -0.279 119.669 119.914 0.056 0.000 2.343 176 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 176 V C 2.734 178.922 176.094 0.156 0.000 1.051 176 V CA 1.586 63.964 62.300 0.130 0.000 1.036 176 V CB -1.166 30.724 31.823 0.112 0.000 0.654 176 V HN 0.582 nan 8.190 nan 0.000 0.451 177 A N -0.073 122.826 122.820 0.133 0.000 1.902 177 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 177 A C 2.408 180.102 177.584 0.183 0.000 1.181 177 A CA 2.123 54.237 52.037 0.128 0.000 0.623 177 A CB -0.753 18.316 19.000 0.114 0.000 0.818 177 A HN 0.570 nan 8.150 nan 0.000 0.443 178 A N -1.518 121.417 122.820 0.191 0.000 1.898 178 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 178 A C 2.139 180.034 177.584 0.518 0.000 1.181 178 A CA 1.249 53.465 52.037 0.298 0.000 0.620 178 A CB -0.880 18.241 19.000 0.202 0.000 0.819 178 A HN 0.861 nan 8.150 nan 0.000 0.442 179 W N 1.079 122.507 121.300 0.213 0.000 2.388 179 W HA -0.143 4.516 4.660 -0.001 0.000 0.294 179 W C 1.885 178.524 176.519 0.200 0.000 1.212 179 W CA 1.403 58.931 57.345 0.305 0.000 1.271 179 W CB -0.036 29.541 29.460 0.193 0.000 1.126 179 W HN 0.392 nan 8.180 nan 0.000 0.535 180 S N -0.457 115.311 115.700 0.113 0.000 2.399 180 S HA -0.281 4.188 4.470 -0.001 0.000 0.231 180 S C 1.338 175.942 174.600 0.008 0.000 1.022 180 S CA 1.867 59.993 58.200 -0.123 0.000 0.983 180 S CB -0.697 62.342 63.200 -0.269 0.000 0.803 180 S HN 0.483 nan 8.310 nan 0.000 0.480 181 H N 1.179 120.296 119.070 0.079 0.000 2.363 181 H HA 0.071 4.626 4.556 -0.001 0.000 0.301 181 H C 1.821 177.178 175.328 0.049 0.000 1.074 181 H CA 1.465 57.582 56.048 0.114 0.000 1.354 181 H CB -0.318 29.526 29.762 0.136 0.000 1.397 181 H HN 0.127 nan 8.280 nan 0.000 0.516 182 V N 0.797 120.709 119.914 -0.004 0.000 2.343 182 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 182 V C 2.640 178.561 176.094 -0.289 0.000 1.051 182 V CA 1.766 64.003 62.300 -0.106 0.000 1.036 182 V CB -0.591 31.271 31.823 0.066 0.000 0.654 182 V HN 0.434 nan 8.190 nan 0.000 0.451 183 L N -0.203 120.765 121.223 -0.425 0.000 2.056 183 L HA -0.059 4.280 4.340 -0.001 0.000 0.207 183 L C 1.119 177.865 176.870 -0.207 0.000 1.078 183 L CA 1.400 55.997 54.840 -0.405 0.000 0.749 183 L CB -0.168 41.579 42.059 -0.519 0.000 0.901 183 L HN 0.416 nan 8.230 nan 0.000 0.433 184 N N -1.106 117.513 118.700 -0.135 0.000 2.722 184 N HA 0.136 4.875 4.740 -0.001 0.000 0.242 184 N C -2.006 173.418 175.510 -0.142 0.000 1.398 184 N CA -1.494 51.502 53.050 -0.089 0.000 0.755 184 N CB 0.957 39.453 38.487 0.016 0.000 1.268 184 N HN -0.187 nan 8.380 nan 0.000 0.522 185 P HA -0.135 nan 4.420 nan 0.000 0.218 185 P C 1.075 178.296 177.300 -0.131 0.000 1.148 185 P CA 1.489 64.318 63.100 -0.452 0.000 0.822 185 P CB -0.025 31.373 31.700 -0.504 0.000 0.784 186 T N -3.990 110.503 114.554 -0.102 0.000 3.085 186 T HA 0.023 4.372 4.350 -0.001 0.000 0.263 186 T C 1.462 176.111 174.700 -0.086 0.000 1.127 186 T CA 0.755 62.820 62.100 -0.059 0.000 1.103 186 T CB -0.318 68.515 68.868 -0.058 0.000 0.921 186 T HN 0.055 nan 8.240 nan 0.000 0.510 187 E N 0.309 120.408 120.200 -0.167 0.000 2.399 187 E HA 0.118 4.467 4.350 -0.001 0.000 0.205 187 E C -0.073 176.280 176.600 -0.412 0.000 0.906 187 E CA 0.308 56.517 56.400 -0.318 0.000 0.998 187 E CB 0.356 29.775 29.700 -0.467 0.000 1.002 187 E HN 0.622 nan 8.360 nan 0.000 0.501 188 H N 1.733 120.829 119.070 0.044 0.000 2.685 188 H HA 0.300 4.856 4.556 -0.001 0.000 0.307 188 H C -2.256 173.219 175.328 0.246 0.000 1.017 188 H CA -2.201 53.905 56.048 0.096 0.000 1.237 188 H CB 1.445 31.247 29.762 0.067 0.000 1.409 188 H HN -0.015 nan 8.280 nan 0.000 0.488 189 P HA 0.029 nan 4.420 nan 0.000 0.277 189 P C 0.105 177.429 177.300 0.040 0.000 1.240 189 P CA -0.698 62.506 63.100 0.174 0.000 0.798 189 P CB 1.528 33.271 31.700 0.072 0.000 0.979 190 L N 4.142 125.216 121.223 -0.249 0.000 2.452 190 L HA 0.346 4.685 4.340 -0.001 0.000 0.267 190 L C -1.894 174.931 176.870 -0.075 0.000 1.188 190 L CA -1.772 52.927 54.840 -0.235 0.000 0.821 190 L CB -1.180 40.657 42.059 -0.370 0.000 1.102 190 L HN 0.320 nan 8.230 nan 0.000 0.470 191 P HA 0.046 nan 4.420 nan 0.000 0.264 191 P C -0.842 176.447 177.300 -0.019 0.000 1.193 191 P CA -0.096 62.998 63.100 -0.010 0.000 0.763 191 P CB 0.312 32.035 31.700 0.037 0.000 0.810 192 E N 3.409 123.589 120.200 -0.033 0.000 2.324 192 E HA 0.146 4.495 4.350 -0.001 0.000 0.271 192 E C -0.752 175.843 176.600 -0.008 0.000 1.028 192 E CA -0.275 56.110 56.400 -0.026 0.000 0.890 192 E CB 0.203 29.882 29.700 -0.035 0.000 1.004 192 E HN 0.346 nan 8.360 nan 0.000 0.431 193 L N 3.774 124.998 121.223 0.001 0.000 2.344 193 L HA 0.334 4.673 4.340 -0.001 0.000 0.272 193 L C 0.428 177.299 176.870 0.002 0.000 1.035 193 L CA -1.211 53.639 54.840 0.016 0.000 0.807 193 L CB 1.081 43.153 42.059 0.023 0.000 1.237 193 L HN 0.675 nan 8.230 nan 0.000 0.442 194 D N -0.548 119.854 120.400 0.003 0.000 2.440 194 D HA 0.004 4.643 4.640 -0.001 0.000 0.269 194 D C 0.345 176.630 176.300 -0.025 0.000 1.249 194 D CA -0.398 53.587 54.000 -0.025 0.000 1.055 194 D CB 0.521 41.293 40.800 -0.047 0.000 1.104 194 D HN 0.404 nan 8.370 nan 0.000 0.561 195 D N -1.014 119.359 120.400 -0.045 0.000 2.310 195 D HA -0.087 4.552 4.640 -0.001 0.000 0.212 195 D C 0.270 176.557 176.300 -0.022 0.000 0.965 195 D CA 0.826 54.806 54.000 -0.035 0.000 0.879 195 D CB -0.058 40.712 40.800 -0.050 0.000 0.921 195 D HN 0.406 nan 8.370 nan 0.000 0.510 196 D N -0.454 119.931 120.400 -0.026 0.000 2.395 196 D HA 0.160 4.799 4.640 -0.001 0.000 0.226 196 D C 1.334 177.696 176.300 0.105 0.000 1.146 196 D CA 0.065 54.079 54.000 0.024 0.000 0.830 196 D CB 0.539 41.287 40.800 -0.087 0.000 0.958 196 D HN 0.164 nan 8.370 nan 0.000 0.501 197 G N 2.549 111.375 108.800 0.044 0.000 2.166 197 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.260 197 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.260 197 G C 0.415 175.324 174.900 0.016 0.000 0.986 197 G CA 0.419 45.538 45.100 0.033 0.000 0.683 197 G HN 0.487 nan 8.290 nan 0.000 0.527 198 R N -0.210 120.290 120.500 0.000 0.000 2.540 198 R HA 0.626 4.966 4.340 -0.001 0.000 0.287 198 R C -2.789 173.586 176.300 0.126 0.000 0.980 198 R CA -2.257 53.824 56.100 -0.032 0.000 0.966 198 R CB 1.469 31.553 30.300 -0.360 0.000 1.106 198 R HN 0.063 nan 8.270 nan 0.000 0.480 199 P HA -0.053 nan 4.420 nan 0.000 0.261 199 P C 0.522 177.942 177.300 0.200 0.000 1.203 199 P CA -0.199 63.045 63.100 0.241 0.000 0.767 199 P CB 0.417 32.294 31.700 0.296 0.000 0.785 200 L N 4.260 125.510 121.223 0.045 0.000 2.187 200 L HA -0.139 4.200 4.340 -0.001 0.000 0.213 200 L C 2.240 179.024 176.870 -0.142 0.000 1.100 200 L CA 1.335 56.167 54.840 -0.012 0.000 0.765 200 L CB -1.295 40.743 42.059 -0.036 0.000 0.904 200 L HN 0.415 nan 8.230 nan 0.000 0.437 201 L N -2.031 119.015 121.223 -0.294 0.000 2.043 201 L HA -0.276 4.064 4.340 -0.001 0.000 0.212 201 L C 1.950 178.373 176.870 -0.746 0.000 1.075 201 L CA 1.664 56.141 54.840 -0.606 0.000 0.752 201 L CB -0.259 41.203 42.059 -0.995 0.000 0.891 201 L HN 0.250 nan 8.230 nan 0.000 0.432 202 F N -3.360 116.362 119.950 -0.380 0.000 2.694 202 F HA 0.091 4.617 4.527 -0.001 0.000 0.292 202 F C 1.104 176.233 175.800 -1.118 0.000 1.121 202 F CA -0.231 57.251 58.000 -0.864 0.000 1.352 202 F CB 0.296 38.459 39.000 -1.395 0.000 1.107 202 F HN -0.143 nan 8.300 nan 0.000 0.597 203 F N -0.495 119.369 119.950 -0.143 0.000 2.698 203 F HA 0.402 4.928 4.527 -0.001 0.000 0.304 203 F C 1.808 177.606 175.800 -0.004 0.000 1.108 203 F CA -0.344 57.593 58.000 -0.104 0.000 1.263 203 F CB -0.226 38.710 39.000 -0.106 0.000 1.013 203 F HN -0.083 nan 8.300 nan 0.000 0.532 204 G N -0.814 108.033 108.800 0.077 0.000 2.426 204 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.214 204 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.214 204 G C 0.380 175.385 174.900 0.175 0.000 1.156 204 G CA 0.083 45.230 45.100 0.080 0.000 0.802 204 G HN 0.072 nan 8.290 nan 0.000 0.534 205 D N 0.485 120.962 120.400 0.129 0.000 2.372 205 D HA 0.095 4.734 4.640 -0.001 0.000 0.243 205 D C -0.076 176.322 176.300 0.164 0.000 1.121 205 D CA -0.114 53.962 54.000 0.128 0.000 0.898 205 D CB 0.856 41.678 40.800 0.038 0.000 1.202 205 D HN 0.169 nan 8.370 nan 0.000 0.428 206 N N 2.474 121.203 118.700 0.048 0.000 2.438 206 N HA 0.050 4.789 4.740 -0.001 0.000 0.282 206 N C 1.237 176.697 175.510 -0.083 0.000 1.037 206 N CA -0.646 52.250 53.050 -0.257 0.000 0.942 206 N CB 1.019 39.343 38.487 -0.271 0.000 1.136 206 N HN 0.229 nan 8.380 nan 0.000 0.481 207 I N 2.547 123.083 120.570 -0.057 0.000 2.127 207 I HA -0.288 3.881 4.170 -0.001 0.000 0.241 207 I C 2.094 178.292 176.117 0.134 0.000 1.075 207 I CA 1.493 62.860 61.300 0.111 0.000 1.334 207 I CB -1.231 36.884 38.000 0.192 0.000 1.040 207 I HN 0.737 nan 8.210 nan 0.000 0.405 208 H N 1.269 120.323 119.070 -0.025 0.000 2.319 208 H HA -0.193 4.363 4.556 -0.001 0.000 0.299 208 H C 2.139 177.444 175.328 -0.038 0.000 1.092 208 H CA 2.174 58.191 56.048 -0.052 0.000 1.302 208 H CB -0.048 29.622 29.762 -0.154 0.000 1.373 208 H HN 0.341 nan 8.280 nan 0.000 0.497 209 E N -0.499 119.666 120.200 -0.059 0.000 2.153 209 E HA -0.114 4.235 4.350 -0.001 0.000 0.194 209 E C 1.078 177.638 176.600 -0.066 0.000 0.988 209 E CA 0.933 57.284 56.400 -0.082 0.000 0.811 209 E CB 0.109 29.809 29.700 -0.000 0.000 0.746 209 E HN 0.585 nan 8.360 nan 0.000 0.466 210 N N -0.104 118.580 118.700 -0.025 0.000 2.235 210 N HA 0.028 4.768 4.740 -0.001 0.000 0.209 210 N C -0.356 175.170 175.510 0.027 0.000 1.122 210 N CA -0.086 52.958 53.050 -0.010 0.000 0.845 210 N CB 0.480 38.960 38.487 -0.012 0.000 1.004 210 N HN 0.055 nan 8.380 nan 0.000 0.499 211 C N 2.960 122.297 119.300 0.062 0.000 2.593 211 C HA 0.224 4.684 4.460 -0.001 0.000 0.409 211 C C -0.674 174.415 174.990 0.165 0.000 1.304 211 C CA -1.540 57.607 59.018 0.216 0.000 2.007 211 C CB 0.692 28.592 27.740 0.266 0.000 2.614 211 C HN 0.302 nan 8.230 nan 0.000 0.585 212 P HA -0.067 nan 4.420 nan 0.000 0.226 212 P C 0.364 177.657 177.300 -0.012 0.000 1.153 212 P CA 1.459 64.595 63.100 0.061 0.000 0.777 212 P CB -0.050 31.667 31.700 0.028 0.000 0.794 213 Y N -1.088 119.284 120.300 0.120 0.000 2.466 213 Y HA 0.097 4.646 4.550 -0.001 0.000 0.272 213 Y C 2.243 178.187 175.900 0.073 0.000 1.169 213 Y CA -0.319 57.838 58.100 0.095 0.000 1.285 213 Y CB -0.573 37.956 38.460 0.117 0.000 1.078 213 Y HN -0.171 nan 8.280 nan 0.000 0.523 214 L N 1.184 122.490 121.223 0.138 0.000 2.081 214 L HA -0.282 4.057 4.340 -0.001 0.000 0.212 214 L C 2.157 179.096 176.870 0.116 0.000 1.080 214 L CA 2.247 57.104 54.840 0.029 0.000 0.754 214 L CB -0.618 41.371 42.059 -0.117 0.000 0.893 214 L HN 0.358 nan 8.230 nan 0.000 0.433 215 D N -1.674 118.772 120.400 0.077 0.000 2.178 215 D HA -0.206 4.433 4.640 -0.001 0.000 0.202 215 D C 1.704 178.034 176.300 0.050 0.000 0.974 215 D CA 1.017 55.051 54.000 0.057 0.000 0.841 215 D CB -0.366 40.448 40.800 0.023 0.000 0.953 215 D HN 0.259 nan 8.370 nan 0.000 0.478 216 K N 0.128 120.569 120.400 0.069 0.000 2.057 216 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 216 K C 2.174 178.720 176.600 -0.090 0.000 1.050 216 K CA 0.673 56.964 56.287 0.006 0.000 0.935 216 K CB -1.001 31.546 32.500 0.079 0.000 0.715 216 K HN 0.352 nan 8.250 nan 0.000 0.439 217 Y N 2.799 123.051 120.300 -0.080 0.000 2.097 217 Y HA -0.227 4.322 4.550 -0.001 0.000 0.282 217 Y C 1.580 177.448 175.900 -0.053 0.000 1.152 217 Y CA 1.840 59.900 58.100 -0.068 0.000 1.136 217 Y CB -0.160 38.417 38.460 0.195 0.000 0.975 217 Y HN 0.072 nan 8.280 nan 0.000 0.498 218 D N -0.108 120.384 120.400 0.153 0.000 2.309 218 D HA -0.142 4.497 4.640 -0.001 0.000 0.212 218 D C 0.757 177.024 176.300 -0.055 0.000 0.968 218 D CA 0.990 55.034 54.000 0.075 0.000 0.882 218 D CB -0.267 40.617 40.800 0.140 0.000 0.918 218 D HN 0.469 nan 8.370 nan 0.000 0.503 219 N N -0.001 118.634 118.700 -0.108 0.000 2.251 219 N HA 0.012 4.751 4.740 -0.001 0.000 0.217 219 N C -0.317 175.069 175.510 -0.206 0.000 1.124 219 N CA 0.012 52.991 53.050 -0.118 0.000 0.843 219 N CB 0.748 39.188 38.487 -0.079 0.000 1.024 219 N HN -0.208 nan 8.380 nan 0.000 0.501 220 S N 0.724 116.206 115.700 -0.363 0.000 3.641 220 S HA -0.185 4.285 4.470 -0.001 0.000 0.346 220 S C -0.219 174.015 174.600 -0.610 0.000 1.074 220 S CA 0.631 58.533 58.200 -0.496 0.000 1.026 220 S CB -1.426 61.710 63.200 -0.107 0.000 0.908 220 S HN 0.490 nan 8.310 nan 0.000 0.479 221 E N 0.379 120.144 120.200 -0.726 0.000 2.070 221 E HA 0.449 4.798 4.350 -0.001 0.000 0.261 221 E C -0.619 175.679 176.600 -0.502 0.000 0.926 221 E CA -0.242 55.907 56.400 -0.419 0.000 0.760 221 E CB 0.529 30.112 29.700 -0.195 0.000 1.133 221 E HN 0.317 nan 8.360 nan 0.000 0.420 222 F N 1.259 121.215 119.950 0.009 0.000 2.443 222 F HA 0.451 4.977 4.527 -0.001 0.000 0.335 222 F C 0.647 176.442 175.800 -0.009 0.000 1.104 222 F CA -1.223 56.779 58.000 0.004 0.000 1.013 222 F CB 1.321 40.311 39.000 -0.017 0.000 1.136 222 F HN 0.323 nan 8.300 nan 0.000 0.470 223 A N 1.652 124.566 122.820 0.157 0.000 2.492 223 A HA 0.482 4.801 4.320 -0.001 0.000 0.254 223 A C 0.999 178.597 177.584 0.024 0.000 1.091 223 A CA 0.324 52.399 52.037 0.063 0.000 0.768 223 A CB -0.149 18.865 19.000 0.022 0.000 1.028 223 A HN 1.012 nan 8.150 nan 0.000 0.498 224 E N 1.697 121.903 120.200 0.009 0.000 2.371 224 E HA 0.241 4.591 4.350 -0.001 0.000 0.194 224 E C 0.730 177.281 176.600 -0.081 0.000 1.012 224 E CA 1.417 57.803 56.400 -0.024 0.000 0.860 224 E CB 0.040 29.738 29.700 -0.004 0.000 0.811 224 E HN 0.689 nan 8.360 nan 0.000 0.502 225 T N -2.211 112.292 114.554 -0.086 0.000 2.843 225 T HA 0.475 4.824 4.350 -0.001 0.000 0.302 225 T C -0.118 174.516 174.700 -0.110 0.000 1.232 225 T CA -0.633 61.395 62.100 -0.119 0.000 1.009 225 T CB 0.944 69.797 68.868 -0.025 0.000 1.254 225 T HN 0.081 nan 8.240 nan 0.000 0.504 226 F N 1.472 121.408 119.950 -0.024 0.000 2.202 226 F HA -0.057 4.469 4.527 -0.001 0.000 0.301 226 F C 2.701 178.492 175.800 -0.015 0.000 1.082 226 F CA 1.662 59.643 58.000 -0.031 0.000 1.313 226 F CB -0.360 38.606 39.000 -0.056 0.000 1.024 226 F HN 0.614 nan 8.300 nan 0.000 0.495 227 T N -2.829 111.828 114.554 0.172 0.000 3.206 227 T HA 0.190 4.539 4.350 -0.001 0.000 0.253 227 T C 0.380 175.125 174.700 0.074 0.000 1.042 227 T CA -0.338 61.826 62.100 0.108 0.000 0.931 227 T CB -0.243 68.675 68.868 0.084 0.000 1.029 227 T HN -0.105 nan 8.240 nan 0.000 0.564 228 K N 2.516 122.954 120.400 0.064 0.000 2.208 228 K HA 0.488 4.808 4.320 -0.001 0.000 0.247 228 K C -2.764 173.878 176.600 0.069 0.000 0.953 228 K CA -2.272 54.047 56.287 0.053 0.000 0.837 228 K CB 1.631 34.151 32.500 0.034 0.000 1.131 228 K HN 0.099 nan 8.250 nan 0.000 0.431 229 P HA 0.206 nan 4.420 nan 0.000 0.272 229 P C 0.051 177.413 177.300 0.103 0.000 1.230 229 P CA 0.194 63.354 63.100 0.101 0.000 0.788 229 P CB 0.740 32.487 31.700 0.079 0.000 0.949 230 G N -0.165 108.732 108.800 0.162 0.000 2.423 230 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.684 230 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.684 230 G C -0.602 174.388 174.900 0.151 0.000 1.309 230 G CA -0.560 44.625 45.100 0.142 0.000 0.950 230 G HN 0.824 nan 8.290 nan 0.000 0.587 231 C N 0.536 119.917 119.300 0.135 0.000 2.679 231 C HA 0.565 5.025 4.460 -0.001 0.000 0.417 231 C C 1.700 176.739 174.990 0.081 0.000 1.302 231 C CA 0.121 59.204 59.018 0.108 0.000 1.973 231 C CB 0.146 28.054 27.740 0.280 0.000 2.715 231 C HN 0.686 nan 8.230 nan 0.000 0.628 232 K N 3.930 124.278 120.400 -0.086 0.000 2.458 232 K HA 0.109 4.428 4.320 -0.001 0.000 0.194 232 K C 1.847 178.467 176.600 0.033 0.000 1.024 232 K CA 0.908 57.156 56.287 -0.065 0.000 1.108 232 K CB -0.848 31.547 32.500 -0.176 0.000 0.846 232 K HN 0.806 nan 8.250 nan 0.000 0.518 233 A N 2.063 124.985 122.820 0.171 0.000 1.884 233 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 233 A C 2.050 179.593 177.584 -0.068 0.000 1.197 233 A CA 1.827 53.927 52.037 0.106 0.000 0.637 233 A CB -0.439 18.715 19.000 0.257 0.000 0.827 233 A HN 0.416 nan 8.150 nan 0.000 0.450 234 E N -0.546 119.562 120.200 -0.153 0.000 2.268 234 E HA -0.075 4.275 4.350 -0.001 0.000 0.195 234 E C 1.563 178.089 176.600 -0.124 0.000 0.995 234 E CA 0.715 57.000 56.400 -0.192 0.000 0.836 234 E CB -0.218 29.361 29.700 -0.202 0.000 0.763 234 E HN 0.686 nan 8.360 nan 0.000 0.491 235 L N -0.993 120.161 121.223 -0.114 0.000 2.599 235 L HA 0.135 4.474 4.340 -0.001 0.000 0.230 235 L C 1.421 178.305 176.870 0.023 0.000 1.141 235 L CA 0.518 55.262 54.840 -0.160 0.000 0.877 235 L CB 0.143 42.004 42.059 -0.330 0.000 1.009 235 L HN 0.265 nan 8.230 nan 0.000 0.447 236 G N -0.969 107.843 108.800 0.019 0.000 2.175 236 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.182 236 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.182 236 G C 0.268 175.194 174.900 0.044 0.000 1.003 236 G CA -0.199 44.930 45.100 0.049 0.000 0.666 236 G HN 0.242 nan 8.290 nan 0.000 0.506 237 C N 2.063 121.383 119.300 0.033 0.000 2.523 237 C HA 0.442 4.902 4.460 -0.001 0.000 0.406 237 C C 1.417 176.419 174.990 0.020 0.000 1.449 237 C CA 0.400 59.431 59.018 0.023 0.000 1.588 237 C CB -0.027 27.717 27.740 0.006 0.000 2.514 237 C HN 0.340 nan 8.230 nan 0.000 0.606 238 K N 4.524 124.944 120.400 0.034 0.000 2.437 238 K HA 0.160 4.479 4.320 -0.001 0.000 0.205 238 K C 1.718 178.330 176.600 0.021 0.000 1.026 238 K CA 0.571 56.879 56.287 0.035 0.000 1.153 238 K CB -0.209 32.343 32.500 0.087 0.000 0.863 238 K HN 0.970 nan 8.250 nan 0.000 0.502 239 G N 2.693 111.508 108.800 0.024 0.000 2.442 239 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.219 239 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.219 239 G C -1.033 173.854 174.900 -0.021 0.000 1.141 239 G CA 0.442 45.572 45.100 0.048 0.000 0.763 239 G HN 0.263 nan 8.290 nan 0.000 0.554 240 P HA -0.088 nan 4.420 nan 0.000 0.216 240 P C 1.805 179.009 177.300 -0.160 0.000 1.150 240 P CA 1.972 64.922 63.100 -0.250 0.000 0.843 240 P CB -0.026 31.425 31.700 -0.414 0.000 0.787 241 S N -3.599 112.045 115.700 -0.093 0.000 2.574 241 S HA 0.227 4.697 4.470 -0.001 0.000 0.242 241 S C 0.284 174.883 174.600 -0.001 0.000 0.982 241 S CA -0.322 57.865 58.200 -0.020 0.000 0.977 241 S CB -0.696 62.524 63.200 0.034 0.000 0.814 241 S HN -0.120 nan 8.310 nan 0.000 0.464 242 T N 2.164 116.634 114.554 -0.140 0.000 2.848 242 T HA 0.487 4.837 4.350 -0.001 0.000 0.285 242 T C -1.559 172.993 174.700 -0.247 0.000 0.995 242 T CA -0.354 61.720 62.100 -0.044 0.000 0.970 242 T CB 0.827 69.730 68.868 0.058 0.000 0.976 242 T HN 0.295 nan 8.240 nan 0.000 0.441 243 Y N 1.872 122.243 120.300 0.119 0.000 2.402 243 Y HA 0.670 5.219 4.550 -0.001 0.000 0.332 243 Y C 0.351 176.355 175.900 0.174 0.000 0.960 243 Y CA -0.649 57.526 58.100 0.125 0.000 1.228 243 Y CB 1.213 39.733 38.460 0.099 0.000 1.120 243 Y HN 0.905 nan 8.280 nan 0.000 0.491 244 A N 1.481 124.420 122.820 0.197 0.000 2.586 244 A HA 0.425 4.744 4.320 -0.001 0.000 0.291 244 A C -0.949 176.663 177.584 0.047 0.000 1.062 244 A CA -0.881 51.187 52.037 0.052 0.000 0.666 244 A CB 0.894 20.009 19.000 0.192 0.000 1.281 244 A HN 0.631 nan 8.150 nan 0.000 0.421 245 D N -0.172 120.219 120.400 -0.016 0.000 2.460 245 D HA 0.117 4.757 4.640 -0.001 0.000 0.229 245 D C 1.109 177.465 176.300 0.092 0.000 1.170 245 D CA 0.403 54.425 54.000 0.037 0.000 0.827 245 D CB -0.972 39.825 40.800 -0.006 0.000 0.973 245 D HN 0.316 nan 8.370 nan 0.000 0.496 246 C N 0.515 119.964 119.300 0.248 0.000 2.403 246 C HA -0.062 4.397 4.460 -0.001 0.000 0.277 246 C C 2.887 177.720 174.990 -0.261 0.000 1.248 246 C CA 1.089 60.262 59.018 0.258 0.000 1.762 246 C CB -1.170 26.973 27.740 0.672 0.000 2.014 246 C HN 0.583 nan 8.230 nan 0.000 0.486 247 A N 1.155 123.689 122.820 -0.477 0.000 2.070 247 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 247 A C 2.087 179.287 177.584 -0.640 0.000 1.159 247 A CA 2.034 53.438 52.037 -1.054 0.000 0.656 247 A CB -0.350 18.390 19.000 -0.433 0.000 0.800 247 A HN 0.866 nan 8.150 nan 0.000 0.453 248 K N -1.341 118.851 120.400 -0.347 0.000 2.329 248 K HA 0.192 4.511 4.320 -0.001 0.000 0.198 248 K C 2.049 178.523 176.600 -0.210 0.000 1.085 248 K CA 0.457 56.605 56.287 -0.233 0.000 0.961 248 K CB -0.172 32.245 32.500 -0.139 0.000 0.971 248 K HN 0.192 nan 8.250 nan 0.000 0.502 249 R N 0.661 121.041 120.500 -0.200 0.000 2.080 249 R HA 0.116 4.455 4.340 -0.001 0.000 0.222 249 R C -0.141 176.040 176.300 -0.198 0.000 1.107 249 R CA 0.694 56.666 56.100 -0.213 0.000 0.980 249 R CB 0.079 30.205 30.300 -0.290 0.000 0.879 249 R HN 0.142 nan 8.270 nan 0.000 0.439 250 R N -2.707 117.684 120.500 -0.180 0.000 3.953 250 R HA -0.252 4.087 4.340 -0.001 0.000 0.437 250 R C -1.368 174.993 176.300 0.101 0.000 0.241 250 R CA 1.461 57.573 56.100 0.020 0.000 1.386 250 R CB -1.042 29.245 30.300 -0.022 0.000 1.086 250 R HN 0.214 nan 8.270 nan 0.000 0.523 251 W N -0.164 121.236 121.300 0.166 0.000 2.799 251 W HA 0.418 5.078 4.660 -0.001 0.000 0.349 251 W C -0.105 176.424 176.519 0.016 0.000 1.100 251 W CA -0.166 57.239 57.345 0.101 0.000 1.174 251 W CB 1.053 30.556 29.460 0.071 0.000 1.427 251 W HN 0.724 nan 8.180 nan 0.000 0.547 252 N N 2.763 121.511 118.700 0.080 0.000 2.696 252 N HA -0.311 4.428 4.740 -0.001 0.000 0.256 252 N C -0.283 175.228 175.510 0.001 0.000 1.031 252 N CA 1.068 54.124 53.050 0.011 0.000 0.730 252 N CB -1.159 37.377 38.487 0.082 0.000 0.894 252 N HN 0.576 nan 8.380 nan 0.000 0.544 253 N N -0.724 117.955 118.700 -0.036 0.000 2.756 253 N HA -0.165 4.575 4.740 -0.001 0.000 0.248 253 N C 0.849 176.376 175.510 0.029 0.000 1.062 253 N CA 2.175 55.215 53.050 -0.017 0.000 0.696 253 N CB -1.332 37.126 38.487 -0.048 0.000 0.946 253 N HN 1.088 nan 8.380 nan 0.000 0.548 254 G N -0.628 108.206 108.800 0.057 0.000 2.187 254 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.261 254 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.261 254 G C 1.102 176.055 174.900 0.087 0.000 1.000 254 G CA 0.371 45.508 45.100 0.063 0.000 0.718 254 G HN 0.470 nan 8.290 nan 0.000 0.519 255 I N -0.439 120.194 120.570 0.104 0.000 2.353 255 I HA 0.062 4.232 4.170 -0.001 0.000 0.248 255 I C 1.360 177.568 176.117 0.151 0.000 1.119 255 I CA 1.536 62.899 61.300 0.105 0.000 1.417 255 I CB -0.516 37.534 38.000 0.084 0.000 1.078 255 I HN 0.472 nan 8.210 nan 0.000 0.421 256 N N -1.152 117.684 118.700 0.226 0.000 3.356 256 N HA 0.190 4.929 4.740 -0.001 0.000 0.246 256 N C -2.093 173.711 175.510 0.490 0.000 1.480 256 N CA -0.419 52.814 53.050 0.305 0.000 0.877 256 N CB 1.481 40.081 38.487 0.189 0.000 1.431 256 N HN 0.062 nan 8.380 nan 0.000 0.500 257 W N -0.062 121.332 121.300 0.156 0.000 3.074 257 W HA 0.392 5.051 4.660 -0.001 0.000 0.332 257 W C 0.291 176.853 176.519 0.072 0.000 1.253 257 W CA -0.710 56.742 57.345 0.178 0.000 1.180 257 W CB -0.585 29.052 29.460 0.295 0.000 1.445 257 W HN 0.571 nan 8.180 nan 0.000 0.573 258 C N 0.756 120.025 119.300 -0.051 0.000 2.385 258 C HA -0.205 4.254 4.460 -0.001 0.000 0.275 258 C C 2.591 177.318 174.990 -0.437 0.000 1.207 258 C CA 1.635 60.506 59.018 -0.245 0.000 1.760 258 C CB -1.567 26.060 27.740 -0.189 0.000 2.051 258 C HN 0.532 nan 8.230 nan 0.000 0.467 259 V N 0.921 120.292 119.914 -0.904 0.000 2.358 259 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 259 V C 2.539 178.231 176.094 -0.671 0.000 1.047 259 V CA 2.308 64.055 62.300 -0.921 0.000 1.035 259 V CB -0.825 30.252 31.823 -1.243 0.000 0.658 259 V HN 0.659 nan 8.190 nan 0.000 0.452 260 E N 0.796 120.536 120.200 -0.767 0.000 2.051 260 E HA -0.304 4.045 4.350 -0.001 0.000 0.192 260 E C 2.057 178.630 176.600 -0.045 0.000 0.991 260 E CA 1.912 58.259 56.400 -0.089 0.000 0.799 260 E CB -0.195 29.571 29.700 0.110 0.000 0.748 260 E HN 0.660 nan 8.360 nan 0.000 0.449 261 N N -0.838 117.790 118.700 -0.120 0.000 2.171 261 N HA -0.084 4.655 4.740 -0.001 0.000 0.184 261 N C 0.645 176.112 175.510 -0.071 0.000 1.021 261 N CA 1.856 54.865 53.050 -0.069 0.000 0.854 261 N CB 0.264 38.704 38.487 -0.079 0.000 0.994 261 N HN 0.262 nan 8.380 nan 0.000 0.426 262 A N -1.190 121.578 122.820 -0.087 0.000 1.708 262 A HA 0.500 4.819 4.320 -0.001 0.000 0.168 262 A C -0.934 176.699 177.584 0.081 0.000 1.463 262 A CA 0.280 52.347 52.037 0.050 0.000 2.387 262 A CB 0.069 19.026 19.000 -0.071 0.000 2.618 262 A HN 0.341 nan 8.150 nan 0.000 1.169 263 V N -2.099 117.856 119.914 0.068 0.000 3.049 263 V HA 0.652 4.772 4.120 -0.001 0.000 0.309 263 V C -0.178 175.880 176.094 -0.061 0.000 1.148 263 V CA -0.834 61.478 62.300 0.019 0.000 0.990 263 V CB 0.714 32.630 31.823 0.155 0.000 1.039 263 V HN 1.434 nan 8.190 nan 0.000 0.430 264 C N 4.455 123.712 119.300 -0.071 0.000 2.527 264 C HA 0.627 5.086 4.460 -0.001 0.000 0.396 264 C C 1.468 176.448 174.990 -0.018 0.000 1.289 264 C CA 0.065 59.057 59.018 -0.044 0.000 2.047 264 C CB -0.672 27.078 27.740 0.016 0.000 2.568 264 C HN 1.066 nan 8.230 nan 0.000 0.573 265 I N 3.141 123.680 120.570 -0.051 0.000 3.976 265 I HA 0.395 4.564 4.170 -0.001 0.000 0.337 265 I C 1.304 177.510 176.117 0.149 0.000 1.359 265 I CA 0.408 61.701 61.300 -0.012 0.000 1.098 265 I CB -0.544 37.255 38.000 -0.334 0.000 1.027 265 I HN 0.920 nan 8.210 nan 0.000 0.394 266 G N 2.476 111.320 108.800 0.074 0.000 2.273 266 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.280 266 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.280 266 G C 0.987 175.853 174.900 -0.056 0.000 1.047 266 G CA 0.442 45.603 45.100 0.102 0.000 0.869 266 G HN 0.868 nan 8.290 nan 0.000 0.502 267 C N -1.376 117.665 119.300 -0.431 0.000 2.409 267 C HA 0.093 4.552 4.460 -0.001 0.000 0.284 267 C C 2.791 177.521 174.990 -0.432 0.000 1.354 267 C CA 1.674 60.026 59.018 -1.110 0.000 1.787 267 C CB -1.380 25.858 27.740 -0.837 0.000 1.900 267 C HN 1.431 nan 8.230 nan 0.000 0.520 268 V N -2.026 117.872 119.914 -0.026 0.000 3.406 268 V HA 0.213 4.332 4.120 -0.001 0.000 0.263 268 V C 0.877 177.052 176.094 0.136 0.000 1.172 268 V CA 0.556 62.937 62.300 0.135 0.000 1.140 268 V CB -0.772 31.214 31.823 0.271 0.000 0.784 268 V HN 0.463 nan 8.190 nan 0.000 0.467 269 E N 1.625 121.898 120.200 0.121 0.000 2.366 269 E HA 0.227 4.577 4.350 -0.001 0.000 0.266 269 E C -1.778 174.839 176.600 0.028 0.000 1.051 269 E CA -2.249 54.195 56.400 0.074 0.000 0.884 269 E CB 1.053 30.821 29.700 0.114 0.000 1.006 269 E HN 0.199 nan 8.360 nan 0.000 0.417 270 P HA -0.138 nan 4.420 nan 0.000 0.222 270 P C 0.527 177.780 177.300 -0.077 0.000 1.147 270 P CA 1.171 63.928 63.100 -0.571 0.000 0.790 270 P CB 0.220 31.416 31.700 -0.841 0.000 0.780 271 D N -1.764 118.636 120.400 -0.001 0.000 2.342 271 D HA -0.038 4.601 4.640 -0.001 0.000 0.221 271 D C 0.027 176.409 176.300 0.136 0.000 1.101 271 D CA -0.578 53.454 54.000 0.053 0.000 0.837 271 D CB -0.846 39.965 40.800 0.019 0.000 0.938 271 D HN 0.106 nan 8.370 nan 0.000 0.508 272 F N 2.745 122.738 119.950 0.072 0.000 2.427 272 F HA 0.274 4.800 4.527 -0.001 0.000 0.352 272 F C -1.530 174.342 175.800 0.119 0.000 1.100 272 F CA -2.051 56.023 58.000 0.124 0.000 1.191 272 F CB 1.464 40.554 39.000 0.151 0.000 1.128 272 F HN -0.259 nan 8.300 nan 0.000 0.533 273 P HA -0.030 nan 4.420 nan 0.000 0.226 273 P C 0.771 177.893 177.300 -0.296 0.000 1.160 273 P CA 0.698 63.371 63.100 -0.712 0.000 0.837 273 P CB 0.319 31.567 31.700 -0.753 0.000 0.860 274 D N 1.160 121.430 120.400 -0.217 0.000 2.170 274 D HA -0.155 4.484 4.640 -0.001 0.000 0.193 274 D C 2.169 178.393 176.300 -0.127 0.000 1.004 274 D CA 1.990 55.886 54.000 -0.173 0.000 0.860 274 D CB -1.065 39.667 40.800 -0.114 0.000 0.931 274 D HN 0.264 nan 8.370 nan 0.000 0.448 275 G N -0.235 108.531 108.800 -0.056 0.000 2.650 275 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.214 275 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.214 275 G C 1.355 176.256 174.900 0.003 0.000 1.136 275 G CA 0.205 45.293 45.100 -0.020 0.000 0.789 275 G HN 0.128 nan 8.290 nan 0.000 0.536 276 K N 0.620 121.034 120.400 0.024 0.000 2.373 276 K HA 0.250 4.570 4.320 -0.001 0.000 0.202 276 K C 0.120 176.674 176.600 -0.078 0.000 1.025 276 K CA -0.005 56.346 56.287 0.108 0.000 1.115 276 K CB 1.027 33.768 32.500 0.402 0.000 0.858 276 K HN 0.103 nan 8.250 nan 0.000 0.525 277 S N 2.174 117.690 115.700 -0.308 0.000 2.549 277 S HA 0.497 4.967 4.470 -0.001 0.000 0.297 277 S C -2.420 172.004 174.600 -0.294 0.000 1.115 277 S CA -1.099 56.769 58.200 -0.553 0.000 1.059 277 S CB 1.700 64.470 63.200 -0.717 0.000 1.046 277 S HN -0.008 nan 8.310 nan 0.000 0.506 278 P HA 0.228 nan 4.420 nan 0.000 0.271 278 P C 0.061 177.185 177.300 -0.293 0.000 1.218 278 P CA -0.182 62.726 63.100 -0.319 0.000 0.780 278 P CB 0.265 31.884 31.700 -0.136 0.000 0.901 279 F N -0.308 119.494 119.950 -0.246 0.000 2.234 279 F HA -0.106 4.420 4.527 -0.001 0.000 0.299 279 F C 1.075 176.542 175.800 -0.555 0.000 1.087 279 F CA 0.743 58.472 58.000 -0.451 0.000 1.340 279 F CB -0.225 38.364 39.000 -0.683 0.000 1.031 279 F HN 0.357 nan 8.300 nan 0.000 0.500 280 Y N -0.313 120.106 120.300 0.197 0.000 2.683 280 Y HA 0.364 4.913 4.550 -0.002 0.000 0.297 280 Y C -0.210 175.706 175.900 0.026 0.000 1.147 280 Y CA -0.735 57.437 58.100 0.121 0.000 1.274 280 Y CB -0.245 38.305 38.460 0.150 0.000 1.143 280 Y HN -0.329 nan 8.280 nan 0.000 0.527 281 V N 0.725 120.679 119.914 0.066 0.000 2.487 281 V HA 0.677 4.796 4.120 -0.001 0.000 0.298 281 V C 0.300 176.388 176.094 -0.011 0.000 1.028 281 V CA -1.714 60.594 62.300 0.013 0.000 0.860 281 V CB 1.258 33.072 31.823 -0.014 0.000 0.991 281 V HN 0.329 nan 8.190 nan 0.000 0.427 282 A N 3.766 126.567 122.820 -0.032 0.000 2.561 282 A HA 0.204 4.524 4.320 -0.001 0.000 0.234 282 A C 0.500 178.058 177.584 -0.043 0.000 1.055 282 A CA 0.287 52.294 52.037 -0.050 0.000 0.756 282 A CB 0.039 18.980 19.000 -0.099 0.000 0.986 282 A HN 0.926 nan 8.150 nan 0.000 0.505 283 E N 0.000 120.179 120.200 -0.035 0.000 2.725 283 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 283 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 283 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440