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 3cfk_1_E DATA FIRST_RESID 1 DATA SEQUENCE ELVVTQESAX LTTSPGETVT LTcRSSVTTS NYATWVQEKP DHLFTGLIGG DATA SEQUENCE TNKRAPGVPA RFSGSLIGDR AALTITGAQT EDEAIYFcAL WNSNHLVFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.596 176.600 -0.006 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 L N 2.140 123.360 121.223 -0.005 0.000 2.361 2 L HA 0.205 4.546 4.340 0.001 0.000 0.278 2 L C -0.711 176.150 176.870 -0.015 0.000 1.113 2 L CA -0.095 54.744 54.840 -0.002 0.000 0.849 2 L CB 0.998 43.061 42.059 0.007 0.000 1.155 2 L HN 0.252 nan 8.230 nan 0.000 0.452 3 V N 6.367 126.278 119.914 -0.005 0.000 2.347 3 V HA 0.375 4.496 4.120 0.001 0.000 0.280 3 V C -0.154 175.942 176.094 0.003 0.000 1.021 3 V CA -0.754 61.545 62.300 -0.001 0.000 0.847 3 V CB 1.588 33.415 31.823 0.006 0.000 0.990 3 V HN 0.460 nan 8.190 nan 0.000 0.444 4 V N 4.426 124.340 119.914 0.001 0.000 2.407 4 V HA 0.490 4.611 4.120 0.001 0.000 0.278 4 V C 0.379 176.492 176.094 0.031 0.000 1.037 4 V CA -0.078 62.223 62.300 0.002 0.000 0.900 4 V CB 1.708 33.514 31.823 -0.028 0.000 0.983 4 V HN 0.942 nan 8.190 nan 0.000 0.459 5 T N 5.623 120.200 114.554 0.038 0.000 2.841 5 T HA 0.596 4.946 4.350 0.001 0.000 0.283 5 T C -0.605 174.141 174.700 0.076 0.000 1.000 5 T CA -0.581 61.553 62.100 0.057 0.000 0.977 5 T CB 1.647 70.544 68.868 0.049 0.000 0.979 5 T HN 0.717 nan 8.240 nan 0.000 0.446 6 Q N 1.194 121.051 119.800 0.095 0.000 2.484 6 Q HA 0.446 4.786 4.340 0.001 0.000 0.285 6 Q C -0.916 175.148 176.000 0.106 0.000 1.097 6 Q CA -1.177 54.700 55.803 0.123 0.000 0.802 6 Q CB 2.012 30.843 28.738 0.156 0.000 1.444 6 Q HN 0.528 nan 8.270 nan 0.000 0.429 7 E N 0.283 120.548 120.200 0.109 0.000 2.442 7 E HA -0.013 4.338 4.350 0.001 0.000 0.262 7 E C 0.223 176.873 176.600 0.082 0.000 1.004 7 E CA 0.273 56.724 56.400 0.085 0.000 0.928 7 E CB 0.585 30.332 29.700 0.078 0.000 0.937 7 E HN 0.466 nan 8.360 nan 0.000 0.446 8 S N 1.017 116.757 115.700 0.067 0.000 2.356 8 S HA -0.008 4.462 4.470 0.001 0.000 0.223 8 S C 0.531 175.168 174.600 0.061 0.000 1.032 8 S CA 1.156 59.392 58.200 0.061 0.000 1.005 8 S CB 0.095 63.326 63.200 0.052 0.000 0.867 8 S HN 0.645 nan 8.310 nan 0.000 0.449 12 T N 0.287 114.882 114.554 0.067 0.000 2.829 12 T HA 0.677 5.028 4.350 0.001 0.000 0.280 12 T C -0.655 174.074 174.700 0.049 0.000 0.999 12 T CA -0.521 61.628 62.100 0.083 0.000 0.983 12 T CB 2.155 71.089 68.868 0.111 0.000 0.968 12 T HN 0.609 nan 8.240 nan 0.000 0.446 13 T N 1.098 115.674 114.554 0.037 0.000 2.894 13 T HA 0.571 4.921 4.350 0.001 0.000 0.309 13 T C -0.737 173.960 174.700 -0.005 0.000 1.208 13 T CA -0.537 61.566 62.100 0.006 0.000 1.016 13 T CB 1.318 70.174 68.868 -0.020 0.000 1.192 13 T HN 0.503 nan 8.240 nan 0.000 0.491 14 S N 3.517 119.207 115.700 -0.017 0.000 2.632 14 S HA 0.585 5.055 4.470 0.001 0.000 0.271 14 S C -2.542 172.032 174.600 -0.044 0.000 1.260 14 S CA -1.016 57.166 58.200 -0.031 0.000 1.010 14 S CB 0.932 64.117 63.200 -0.025 0.000 0.965 14 S HN 0.591 nan 8.310 nan 0.000 0.534 15 P HA 0.228 nan 4.420 nan 0.000 0.268 15 P C 0.954 178.223 177.300 -0.052 0.000 1.205 15 P CA 0.802 63.869 63.100 -0.054 0.000 0.771 15 P CB 0.210 31.877 31.700 -0.055 0.000 0.858 16 G N 1.351 110.115 108.800 -0.060 0.000 2.267 16 G HA2 -0.260 3.700 3.960 0.001 0.000 0.257 16 G HA3 -0.260 3.700 3.960 0.001 0.000 0.257 16 G C 0.205 175.068 174.900 -0.061 0.000 0.998 16 G CA -0.099 44.965 45.100 -0.059 0.000 0.620 16 G HN 0.552 nan 8.290 nan 0.000 0.529 17 E N 0.613 120.777 120.200 -0.060 0.000 2.345 17 E HA 0.513 4.864 4.350 0.001 0.000 0.259 17 E C -0.025 176.529 176.600 -0.078 0.000 1.117 17 E CA 0.095 56.461 56.400 -0.058 0.000 0.913 17 E CB 0.614 30.287 29.700 -0.044 0.000 1.057 17 E HN 0.131 nan 8.360 nan 0.000 0.432 18 T N 1.167 115.677 114.554 -0.074 0.000 2.837 18 T HA 0.381 4.731 4.350 0.001 0.000 0.285 18 T C -0.940 173.707 174.700 -0.087 0.000 0.984 18 T CA -0.492 61.553 62.100 -0.092 0.000 1.049 18 T CB 1.125 69.946 68.868 -0.079 0.000 0.947 18 T HN 0.136 nan 8.240 nan 0.000 0.472 19 V N 3.322 123.167 119.914 -0.115 0.000 2.789 19 V HA 0.717 4.838 4.120 0.001 0.000 0.311 19 V C -0.900 175.114 176.094 -0.134 0.000 1.073 19 V CA -0.396 61.840 62.300 -0.106 0.000 0.921 19 V CB 2.590 34.349 31.823 -0.106 0.000 1.009 19 V HN 0.966 nan 8.190 nan 0.000 0.426 20 T N 7.398 121.888 114.554 -0.106 0.000 2.847 20 T HA 0.612 4.963 4.350 0.001 0.000 0.291 20 T C -0.865 173.777 174.700 -0.096 0.000 0.998 20 T CA -0.252 61.778 62.100 -0.116 0.000 0.967 20 T CB 1.106 69.932 68.868 -0.070 0.000 0.954 20 T HN 0.405 nan 8.240 nan 0.000 0.441 21 L N 3.820 124.947 121.223 -0.160 0.000 2.307 21 L HA 0.635 4.976 4.340 0.001 0.000 0.282 21 L C 1.080 177.990 176.870 0.068 0.000 1.051 21 L CA -0.233 54.569 54.840 -0.064 0.000 0.804 21 L CB 1.367 43.333 42.059 -0.155 0.000 1.197 21 L HN 0.799 nan 8.230 nan 0.000 0.431 22 T N -1.397 113.279 114.554 0.202 0.000 2.940 22 T HA 0.677 5.027 4.350 0.001 0.000 0.288 22 T C -0.690 174.222 174.700 0.353 0.000 1.045 22 T CA -0.833 61.434 62.100 0.278 0.000 1.018 22 T CB 1.765 70.725 68.868 0.153 0.000 1.151 22 T HN 0.661 nan 8.240 nan 0.000 0.529 23 c N 2.595 121.358 118.600 0.272 0.000 2.620 23 c HA 0.736 5.306 4.570 0.001 0.000 0.356 23 c C -0.393 173.747 174.090 0.083 0.000 1.082 23 c CA -0.638 55.773 56.329 0.138 0.000 1.293 23 c CB -0.275 42.243 42.510 0.014 0.000 1.836 23 c HN 1.261 nan 8.230 nan 0.000 0.453 24 R N 3.577 124.112 120.500 0.059 0.000 2.902 24 R HA 0.908 5.248 4.340 0.001 0.000 0.258 24 R C -0.715 175.598 176.300 0.023 0.000 1.071 24 R CA -0.404 55.722 56.100 0.043 0.000 1.024 24 R CB 1.736 32.065 30.300 0.048 0.000 1.184 24 R HN 0.572 nan 8.270 nan 0.000 0.492 25 S N -0.414 115.297 115.700 0.019 0.000 2.542 25 S HA 0.233 4.704 4.470 0.001 0.000 0.293 25 S C -0.100 174.508 174.600 0.014 0.000 1.089 25 S CA -0.728 57.477 58.200 0.010 0.000 0.961 25 S CB 1.620 64.823 63.200 0.005 0.000 1.062 25 S HN 0.693 nan 8.310 nan 0.000 0.483 26 S N 2.050 117.756 115.700 0.011 0.000 2.767 26 S HA 0.440 4.911 4.470 0.001 0.000 0.253 26 S C -0.291 174.316 174.600 0.012 0.000 1.082 26 S CA -0.446 57.762 58.200 0.012 0.000 1.148 26 S CB -0.606 62.600 63.200 0.011 0.000 0.808 26 S HN 0.539 nan 8.310 nan 0.000 0.466 27 V N 0.706 120.629 119.914 0.014 0.000 2.655 27 V HA 0.562 4.682 4.120 0.001 0.000 0.301 27 V C -0.218 175.877 176.094 0.002 0.000 1.082 27 V CA -0.483 61.824 62.300 0.011 0.000 0.899 27 V CB 1.804 33.643 31.823 0.026 0.000 1.014 27 V HN 0.475 nan 8.190 nan 0.000 0.429 28 T N 1.886 116.427 114.554 -0.021 0.000 2.940 28 T HA 0.319 4.669 4.350 0.001 0.000 0.288 28 T C 1.336 175.981 174.700 -0.091 0.000 1.045 28 T CA 0.360 62.433 62.100 -0.044 0.000 1.018 28 T CB 1.962 70.799 68.868 -0.052 0.000 1.151 28 T HN 0.711 nan 8.240 nan 0.000 0.529 29 T N 1.926 116.414 114.554 -0.109 0.000 2.714 29 T HA -0.124 4.226 4.350 0.001 0.000 0.268 29 T C 1.960 176.387 174.700 -0.456 0.000 1.036 29 T CA 2.202 64.190 62.100 -0.188 0.000 1.148 29 T CB -0.436 68.353 68.868 -0.130 0.000 0.856 29 T HN 0.608 nan 8.240 nan 0.000 0.462 30 S N 1.216 116.677 115.700 -0.397 0.000 2.507 30 S HA -0.029 4.442 4.470 0.001 0.000 0.235 30 S C 1.622 175.918 174.600 -0.507 0.000 0.988 30 S CA 0.636 58.509 58.200 -0.544 0.000 0.944 30 S CB -0.358 62.715 63.200 -0.213 0.000 0.762 30 S HN 0.622 nan 8.310 nan 0.000 0.526 31 N N 0.167 118.699 118.700 -0.280 0.000 2.412 31 N HA 0.091 4.831 4.740 0.001 0.000 0.184 31 N C -0.782 174.828 175.510 0.166 0.000 1.101 31 N CA -0.095 52.949 53.050 -0.010 0.000 0.881 31 N CB -0.178 38.316 38.487 0.012 0.000 0.969 31 N HN 0.261 nan 8.380 nan 0.000 0.459 32 Y N -0.335 120.033 120.300 0.112 0.000 2.981 32 Y HA -0.287 4.263 4.550 0.000 0.000 0.204 32 Y C 0.541 176.575 175.900 0.223 0.000 1.265 32 Y CA -0.320 57.850 58.100 0.116 0.000 0.941 32 Y CB -2.503 35.926 38.460 -0.050 0.000 1.254 32 Y HN 0.045 nan 8.280 nan 0.000 0.469 33 A N 0.505 123.454 122.820 0.215 0.000 2.567 33 A HA 0.428 4.748 4.320 0.001 0.000 0.240 33 A C 0.775 178.445 177.584 0.144 0.000 1.053 33 A CA 0.843 52.948 52.037 0.114 0.000 0.755 33 A CB 0.236 19.285 19.000 0.082 0.000 0.978 33 A HN 0.409 nan 8.150 nan 0.000 0.507 34 T N 2.057 116.611 114.554 -0.000 0.000 2.893 34 T HA 0.551 4.902 4.350 0.001 0.000 0.291 34 T C -1.170 173.467 174.700 -0.105 0.000 1.028 34 T CA -0.023 62.125 62.100 0.079 0.000 0.995 34 T CB 0.703 69.648 68.868 0.128 0.000 1.051 34 T HN 0.618 nan 8.240 nan 0.000 0.470 35 W N 1.543 122.946 121.300 0.170 0.000 2.656 35 W HA 0.678 5.339 4.660 0.001 0.000 0.327 35 W C -0.962 175.694 176.519 0.229 0.000 1.041 35 W CA -0.658 56.814 57.345 0.212 0.000 1.229 35 W CB 1.373 30.945 29.460 0.187 0.000 1.397 35 W HN 0.312 nan 8.180 nan 0.000 0.479 36 V N 2.938 123.168 119.914 0.527 0.000 2.555 36 V HA 0.380 4.501 4.120 0.001 0.000 0.302 36 V C -0.333 176.016 176.094 0.426 0.000 1.038 36 V CA -1.127 61.440 62.300 0.444 0.000 0.887 36 V CB 1.659 33.761 31.823 0.466 0.000 0.991 36 V HN 0.519 nan 8.190 nan 0.000 0.434 37 Q N 3.057 123.000 119.800 0.237 0.000 2.271 37 Q HA 0.468 4.808 4.340 0.001 0.000 0.258 37 Q C -0.735 175.240 176.000 -0.042 0.000 0.936 37 Q CA -0.435 55.336 55.803 -0.055 0.000 0.909 37 Q CB 1.655 30.293 28.738 -0.167 0.000 1.253 37 Q HN 0.832 nan 8.270 nan 0.000 0.440 38 E N 3.947 124.032 120.200 -0.190 0.000 2.165 38 E HA 0.325 4.675 4.350 0.001 0.000 0.266 38 E C -1.308 175.087 176.600 -0.342 0.000 0.889 38 E CA -0.428 55.765 56.400 -0.344 0.000 0.756 38 E CB 1.178 30.750 29.700 -0.213 0.000 1.131 38 E HN 0.444 nan 8.360 nan 0.000 0.411 39 K N 3.974 124.171 120.400 -0.338 0.000 2.238 39 K HA 0.463 4.783 4.320 0.001 0.000 0.239 39 K C -2.537 173.921 176.600 -0.237 0.000 0.987 39 K CA -2.337 53.808 56.287 -0.237 0.000 0.857 39 K CB 1.553 33.950 32.500 -0.173 0.000 1.154 39 K HN 0.361 nan 8.250 nan 0.000 0.439 40 P HA -0.170 nan 4.420 nan 0.000 0.266 40 P C -0.631 176.530 177.300 -0.233 0.000 1.180 40 P CA 0.891 63.873 63.100 -0.197 0.000 0.765 40 P CB 0.254 31.868 31.700 -0.143 0.000 0.806 41 D N 0.624 120.826 120.400 -0.330 0.000 3.068 41 D HA -0.164 4.477 4.640 0.001 0.000 0.218 41 D C -0.400 175.712 176.300 -0.314 0.000 1.145 41 D CA 0.603 54.398 54.000 -0.341 0.000 0.896 41 D CB -1.451 39.249 40.800 -0.166 0.000 1.105 41 D HN 0.660 nan 8.370 nan 0.000 0.423 42 H N -2.133 116.837 119.070 -0.167 0.000 2.672 42 H HA -0.194 4.362 4.556 0.001 0.000 0.325 42 H C 0.277 175.400 175.328 -0.341 0.000 1.158 42 H CA 0.937 56.821 56.048 -0.273 0.000 1.134 42 H CB -2.035 27.728 29.762 0.002 0.000 1.553 42 H HN 0.413 nan 8.280 nan 0.000 0.419 43 L N 1.152 122.163 121.223 -0.353 0.000 2.280 43 L HA 0.433 4.773 4.340 0.001 0.000 0.287 43 L C 0.419 177.087 176.870 -0.338 0.000 1.023 43 L CA -0.428 54.292 54.840 -0.201 0.000 0.819 43 L CB 0.669 42.656 42.059 -0.120 0.000 1.212 43 L HN -0.046 nan 8.230 nan 0.000 0.420 44 F N 0.921 120.890 119.950 0.031 0.000 2.458 44 F HA 0.570 5.097 4.527 0.000 0.000 0.330 44 F C 0.471 176.288 175.800 0.028 0.000 1.082 44 F CA -0.449 57.571 58.000 0.034 0.000 0.995 44 F CB 2.271 41.292 39.000 0.035 0.000 1.170 44 F HN 0.234 nan 8.300 nan 0.000 0.478 45 T N 1.396 116.079 114.554 0.215 0.000 3.031 45 T HA 0.425 4.776 4.350 0.001 0.000 0.305 45 T C -0.076 174.711 174.700 0.145 0.000 0.985 45 T CA -0.916 61.259 62.100 0.125 0.000 1.008 45 T CB 1.357 70.246 68.868 0.035 0.000 1.005 45 T HN 0.885 nan 8.240 nan 0.000 0.444 46 G N 2.292 111.177 108.800 0.140 0.000 2.354 46 G HA2 0.448 4.409 3.960 0.001 0.000 0.266 46 G HA3 0.448 4.409 3.960 0.001 0.000 0.266 46 G C 0.624 175.589 174.900 0.109 0.000 1.242 46 G CA -0.266 44.925 45.100 0.152 0.000 0.923 46 G HN 0.751 nan 8.290 nan 0.000 0.476 47 L N 2.631 123.934 121.223 0.134 0.000 2.347 47 L HA 0.368 4.708 4.340 0.001 0.000 0.196 47 L C 0.452 177.391 176.870 0.115 0.000 1.072 47 L CA 0.373 55.242 54.840 0.048 0.000 0.817 47 L CB -0.005 42.038 42.059 -0.026 0.000 1.029 47 L HN 0.329 nan 8.230 nan 0.000 0.478 48 I N -0.129 120.580 120.570 0.232 0.000 2.582 48 I HA 0.504 4.675 4.170 0.001 0.000 0.292 48 I C -0.122 176.157 176.117 0.271 0.000 1.066 48 I CA -0.202 61.251 61.300 0.254 0.000 1.053 48 I CB 1.510 39.715 38.000 0.342 0.000 1.241 48 I HN -0.027 nan 8.210 nan 0.000 0.421 49 G N 1.861 110.786 108.800 0.209 0.000 2.537 49 G HA2 0.547 4.508 3.960 0.001 0.000 0.308 49 G HA3 0.547 4.508 3.960 0.001 0.000 0.308 49 G C 0.370 175.384 174.900 0.190 0.000 1.237 49 G CA -0.370 44.848 45.100 0.197 0.000 0.968 49 G HN 1.011 nan 8.290 nan 0.000 0.481 50 G N -0.423 108.502 108.800 0.208 0.000 2.356 50 G HA2 0.005 3.965 3.960 0.001 0.000 0.296 50 G HA3 0.005 3.965 3.960 0.001 0.000 0.296 50 G C 1.109 176.120 174.900 0.184 0.000 1.022 50 G CA 1.309 46.542 45.100 0.222 0.000 0.961 50 G HN 2.020 nan 8.290 nan 0.000 0.510 51 T N -1.779 112.898 114.554 0.205 0.000 12.655 51 T HA -0.404 3.947 4.350 0.001 0.000 0.417 51 T C 1.348 176.166 174.700 0.197 0.000 1.457 51 T CA 2.518 64.736 62.100 0.197 0.000 2.398 51 T CB -1.294 67.649 68.868 0.125 0.000 2.819 51 T HN 1.984 nan 8.240 nan 0.000 0.750 52 N N -0.011 118.777 118.700 0.147 0.000 2.217 52 N HA 0.284 5.025 4.740 0.001 0.000 0.239 52 N C -1.014 174.556 175.510 0.100 0.000 1.330 52 N CA -0.357 52.762 53.050 0.115 0.000 0.838 52 N CB 0.534 39.071 38.487 0.084 0.000 1.287 52 N HN 0.163 nan 8.380 nan 0.000 0.498 53 K N 1.252 121.721 120.400 0.114 0.000 2.253 53 K HA 0.287 4.607 4.320 0.001 0.000 0.277 53 K C -0.213 176.450 176.600 0.105 0.000 1.053 53 K CA -0.406 55.938 56.287 0.096 0.000 0.892 53 K CB 1.434 33.987 32.500 0.089 0.000 1.102 53 K HN 0.254 nan 8.250 nan 0.000 0.469 54 R N 1.827 122.381 120.500 0.090 0.000 2.438 54 R HA 0.430 4.770 4.340 0.001 0.000 0.287 54 R C -0.417 175.930 176.300 0.079 0.000 1.077 54 R CA -0.201 55.953 56.100 0.091 0.000 1.034 54 R CB 0.633 30.987 30.300 0.090 0.000 0.993 54 R HN 0.705 nan 8.270 nan 0.000 0.459 55 A N 5.929 128.796 122.820 0.077 0.000 2.351 55 A HA 0.368 4.688 4.320 0.001 0.000 0.257 55 A C -2.123 175.494 177.584 0.055 0.000 1.087 55 A CA -1.556 50.521 52.037 0.066 0.000 0.798 55 A CB -0.005 19.037 19.000 0.069 0.000 1.033 55 A HN 0.646 nan 8.150 nan 0.000 0.488 56 P HA 0.186 nan 4.420 nan 0.000 0.263 56 P C 1.083 178.409 177.300 0.042 0.000 1.175 56 P CA 1.977 65.103 63.100 0.042 0.000 0.761 56 P CB 0.445 32.166 31.700 0.036 0.000 0.794 57 G N 1.102 109.928 108.800 0.043 0.000 2.234 57 G HA2 -0.243 3.718 3.960 0.001 0.000 0.260 57 G HA3 -0.243 3.718 3.960 0.001 0.000 0.260 57 G C 0.156 175.088 174.900 0.053 0.000 0.987 57 G CA 0.012 45.139 45.100 0.044 0.000 0.625 57 G HN 0.562 nan 8.290 nan 0.000 0.532 58 V N 3.080 123.028 119.914 0.056 0.000 2.530 58 V HA 0.414 4.534 4.120 0.001 0.000 0.282 58 V C -1.236 174.939 176.094 0.134 0.000 1.048 58 V CA -1.152 61.187 62.300 0.065 0.000 0.997 58 V CB 1.178 33.017 31.823 0.026 0.000 0.987 58 V HN 0.183 nan 8.190 nan 0.000 0.477 59 P HA 0.087 nan 4.420 nan 0.000 0.266 59 P C 0.564 178.003 177.300 0.231 0.000 1.195 59 P CA 0.071 63.309 63.100 0.231 0.000 0.768 59 P CB 0.672 32.555 31.700 0.305 0.000 0.838 60 A N 3.941 126.829 122.820 0.114 0.000 1.972 60 A HA -0.230 4.090 4.320 0.001 0.000 0.219 60 A C 2.199 179.802 177.584 0.032 0.000 1.169 60 A CA 1.582 53.662 52.037 0.073 0.000 0.635 60 A CB -0.987 18.034 19.000 0.035 0.000 0.810 60 A HN 0.595 nan 8.150 nan 0.000 0.446 61 R N -1.474 119.006 120.500 -0.034 0.000 2.198 61 R HA -0.187 4.154 4.340 0.001 0.000 0.258 61 R C -0.547 175.574 176.300 -0.298 0.000 1.173 61 R CA 1.257 57.235 56.100 -0.202 0.000 0.991 61 R CB -0.359 29.753 30.300 -0.315 0.000 0.879 61 R HN 0.411 nan 8.270 nan 0.000 0.460 62 F N 0.275 120.201 119.950 -0.040 0.000 2.394 62 F HA 0.287 4.814 4.527 0.001 0.000 0.340 62 F C 0.304 176.065 175.800 -0.065 0.000 1.105 62 F CA -0.245 57.712 58.000 -0.071 0.000 1.124 62 F CB 1.822 40.797 39.000 -0.042 0.000 1.145 62 F HN 0.016 nan 8.300 nan 0.000 0.505 63 S N 1.010 116.751 115.700 0.068 0.000 2.570 63 S HA 0.902 5.372 4.470 0.001 0.000 0.270 63 S C -0.795 173.783 174.600 -0.035 0.000 1.149 63 S CA -0.873 57.344 58.200 0.029 0.000 0.837 63 S CB 1.640 64.846 63.200 0.009 0.000 1.124 63 S HN 0.940 nan 8.310 nan 0.000 0.465 64 G N 0.128 108.932 108.800 0.007 0.000 2.482 64 G HA2 0.786 4.747 3.960 0.001 0.000 0.317 64 G HA3 0.786 4.747 3.960 0.001 0.000 0.317 64 G C -0.593 174.344 174.900 0.063 0.000 1.241 64 G CA -0.307 44.805 45.100 0.020 0.000 0.967 64 G HN 1.721 nan 8.290 nan 0.000 0.482 65 S N -0.169 115.581 115.700 0.084 0.000 2.703 65 S HA 0.672 5.142 4.470 0.001 0.000 0.273 65 S C -1.367 173.296 174.600 0.104 0.000 1.178 65 S CA -0.913 57.334 58.200 0.079 0.000 0.838 65 S CB 0.860 64.084 63.200 0.040 0.000 1.178 65 S HN 0.597 nan 8.310 nan 0.000 0.494 66 L N 0.967 122.235 121.223 0.076 0.000 2.317 66 L HA 0.637 4.977 4.340 0.001 0.000 0.281 66 L C -1.067 175.836 176.870 0.055 0.000 1.024 66 L CA -0.770 54.114 54.840 0.074 0.000 0.810 66 L CB 1.378 43.470 42.059 0.054 0.000 1.240 66 L HN 0.594 nan 8.230 nan 0.000 0.427 67 I N 2.471 123.076 120.570 0.059 0.000 2.411 67 I HA 0.410 4.580 4.170 0.001 0.000 0.284 67 I C 1.025 177.167 176.117 0.041 0.000 1.012 67 I CA -0.275 61.051 61.300 0.043 0.000 1.119 67 I CB 1.440 39.465 38.000 0.040 0.000 1.261 67 I HN 0.860 nan 8.210 nan 0.000 0.448 68 G N 5.451 114.270 108.800 0.031 0.000 2.690 68 G HA2 -0.384 3.577 3.960 0.001 0.000 0.334 68 G HA3 -0.384 3.577 3.960 0.001 0.000 0.334 68 G C 0.749 175.667 174.900 0.030 0.000 1.250 68 G CA 0.952 46.068 45.100 0.027 0.000 0.994 68 G HN 0.596 nan 8.290 nan 0.000 0.549 69 D N 1.650 122.068 120.400 0.031 0.000 2.218 69 D HA 0.045 4.685 4.640 0.001 0.000 0.204 69 D C 1.769 178.094 176.300 0.042 0.000 0.976 69 D CA 1.044 55.063 54.000 0.032 0.000 0.853 69 D CB 0.020 40.838 40.800 0.031 0.000 0.939 69 D HN 0.503 nan 8.370 nan 0.000 0.481 70 R N -0.252 120.282 120.500 0.057 0.000 2.828 70 R HA 0.720 5.061 4.340 0.001 0.000 0.264 70 R C -0.335 176.033 176.300 0.112 0.000 1.022 70 R CA -0.870 55.280 56.100 0.082 0.000 1.021 70 R CB 1.664 32.022 30.300 0.096 0.000 1.163 70 R HN -0.128 nan 8.270 nan 0.000 0.494 71 A N 0.812 123.725 122.820 0.155 0.000 2.302 71 A HA 0.716 5.037 4.320 0.001 0.000 0.285 71 A C -0.676 177.139 177.584 0.385 0.000 1.105 71 A CA -0.361 51.827 52.037 0.251 0.000 0.816 71 A CB 0.953 20.103 19.000 0.250 0.000 1.067 71 A HN 0.732 nan 8.150 nan 0.000 0.489 72 A N 1.015 124.053 122.820 0.363 0.000 2.422 72 A HA 0.636 4.957 4.320 0.001 0.000 0.302 72 A C -1.275 176.237 177.584 -0.119 0.000 1.041 72 A CA -0.428 51.716 52.037 0.179 0.000 0.708 72 A CB 1.195 20.232 19.000 0.062 0.000 1.257 72 A HN 1.434 nan 8.150 nan 0.000 0.414 73 L N 1.838 122.665 121.223 -0.660 0.000 2.305 73 L HA 0.695 5.036 4.340 0.001 0.000 0.284 73 L C -0.231 176.360 176.870 -0.465 0.000 1.013 73 L CA 0.411 54.718 54.840 -0.889 0.000 0.819 73 L CB 1.705 42.752 42.059 -1.688 0.000 1.227 73 L HN 0.652 nan 8.230 nan 0.000 0.417 74 T N 6.358 120.741 114.554 -0.285 0.000 2.824 74 T HA 0.591 4.942 4.350 0.001 0.000 0.280 74 T C -0.115 174.449 174.700 -0.227 0.000 0.995 74 T CA -0.144 61.829 62.100 -0.212 0.000 1.009 74 T CB 0.850 69.635 68.868 -0.138 0.000 0.955 74 T HN 0.405 nan 8.240 nan 0.000 0.452 75 I N 3.021 123.427 120.570 -0.274 0.000 2.355 75 I HA 0.254 4.424 4.170 0.001 0.000 0.288 75 I C 0.142 176.088 176.117 -0.285 0.000 0.999 75 I CA -0.647 60.419 61.300 -0.391 0.000 1.163 75 I CB 1.491 39.215 38.000 -0.461 0.000 1.316 75 I HN 0.507 nan 8.210 nan 0.000 0.454 76 T N 4.650 119.045 114.554 -0.265 0.000 2.811 76 T HA 0.451 4.802 4.350 0.001 0.000 0.309 76 T C 0.620 175.215 174.700 -0.174 0.000 1.005 76 T CA -0.351 61.643 62.100 -0.177 0.000 0.955 76 T CB 0.772 69.562 68.868 -0.130 0.000 0.970 76 T HN 1.029 nan 8.240 nan 0.000 0.496 77 G N 2.746 111.457 108.800 -0.148 0.000 2.742 77 G HA2 0.083 4.043 3.960 0.001 0.000 0.257 77 G HA3 0.083 4.043 3.960 0.001 0.000 0.257 77 G C 0.173 174.985 174.900 -0.146 0.000 1.143 77 G CA -0.604 44.422 45.100 -0.123 0.000 1.064 77 G HN 1.125 nan 8.290 nan 0.000 0.529 78 A N 0.376 123.108 122.820 -0.147 0.000 2.567 78 A HA 0.492 4.813 4.320 0.001 0.000 0.240 78 A C 0.767 178.293 177.584 -0.097 0.000 1.053 78 A CA 0.802 52.753 52.037 -0.143 0.000 0.755 78 A CB 0.287 19.222 19.000 -0.109 0.000 0.978 78 A HN 0.731 nan 8.150 nan 0.000 0.507 79 Q N 0.570 120.320 119.800 -0.083 0.000 2.248 79 Q HA 0.358 4.699 4.340 0.001 0.000 0.263 79 Q C 1.366 177.351 176.000 -0.024 0.000 1.007 79 Q CA 0.001 55.775 55.803 -0.047 0.000 0.877 79 Q CB 1.384 30.102 28.738 -0.033 0.000 1.315 79 Q HN 0.913 nan 8.270 nan 0.000 0.454 80 T N -1.922 112.615 114.554 -0.029 0.000 2.803 80 T HA -0.190 4.161 4.350 0.001 0.000 0.269 80 T C 1.234 175.928 174.700 -0.011 0.000 1.052 80 T CA 1.567 63.648 62.100 -0.032 0.000 1.136 80 T CB -0.112 68.726 68.868 -0.051 0.000 0.864 80 T HN 0.701 nan 8.240 nan 0.000 0.467 81 E N 1.663 121.868 120.200 0.007 0.000 2.472 81 E HA -0.115 4.236 4.350 0.001 0.000 0.200 81 E C 0.693 177.344 176.600 0.085 0.000 1.046 81 E CA 0.709 57.127 56.400 0.030 0.000 0.871 81 E CB -0.389 29.333 29.700 0.036 0.000 0.806 81 E HN 0.495 nan 8.360 nan 0.000 0.533 82 D N 1.638 122.106 120.400 0.113 0.000 2.349 82 D HA 0.005 4.645 4.640 0.001 0.000 0.224 82 D C -0.209 176.233 176.300 0.238 0.000 1.029 82 D CA 0.218 54.361 54.000 0.238 0.000 0.879 82 D CB -0.091 40.817 40.800 0.179 0.000 0.906 82 D HN 0.355 nan 8.370 nan 0.000 0.528 83 E N 0.708 120.973 120.200 0.108 0.000 2.406 83 E HA 0.336 4.687 4.350 0.001 0.000 0.258 83 E C -0.079 176.531 176.600 0.017 0.000 1.043 83 E CA 0.025 56.467 56.400 0.070 0.000 0.929 83 E CB 0.636 30.334 29.700 -0.003 0.000 0.969 83 E HN 0.129 nan 8.360 nan 0.000 0.462 84 A N 3.402 126.225 122.820 0.006 0.000 2.490 84 A HA 0.450 4.771 4.320 0.001 0.000 0.292 84 A C -1.443 176.002 177.584 -0.231 0.000 1.047 84 A CA -0.848 51.065 52.037 -0.206 0.000 0.632 84 A CB 0.765 19.480 19.000 -0.476 0.000 1.323 84 A HN 0.458 nan 8.150 nan 0.000 0.448 85 I N 0.734 121.093 120.570 -0.353 0.000 2.359 85 I HA 0.450 4.620 4.170 0.001 0.000 0.294 85 I C -1.313 174.478 176.117 -0.543 0.000 0.987 85 I CA -0.382 60.710 61.300 -0.347 0.000 1.225 85 I CB 1.200 38.996 38.000 -0.340 0.000 1.366 85 I HN 0.569 nan 8.210 nan 0.000 0.466 86 Y N 5.604 125.791 120.300 -0.188 0.000 2.335 86 Y HA 0.497 5.048 4.550 0.001 0.000 0.338 86 Y C -0.510 175.361 175.900 -0.048 0.000 0.977 86 Y CA -0.574 57.537 58.100 0.019 0.000 1.114 86 Y CB 1.167 39.738 38.460 0.185 0.000 1.182 86 Y HN 0.297 nan 8.280 nan 0.000 0.463 87 F N 2.616 122.823 119.950 0.427 0.000 2.443 87 F HA 0.561 5.088 4.527 0.001 0.000 0.335 87 F C 0.264 176.159 175.800 0.157 0.000 1.104 87 F CA -1.280 56.894 58.000 0.291 0.000 1.013 87 F CB 1.037 40.185 39.000 0.246 0.000 1.136 87 F HN 0.544 nan 8.300 nan 0.000 0.470 88 c N 1.325 119.881 118.600 -0.074 0.000 2.365 88 c HA 0.990 5.560 4.570 0.001 0.000 0.349 88 c C -0.229 173.684 174.090 -0.295 0.000 1.191 88 c CA -0.746 55.150 56.329 -0.721 0.000 2.114 88 c CB 0.504 42.116 42.510 -1.498 0.000 2.367 88 c HN 1.069 nan 8.230 nan 0.000 0.530 89 A N 2.930 125.493 122.820 -0.429 0.000 2.398 89 A HA 0.789 5.109 4.320 0.001 0.000 0.301 89 A C -0.998 176.333 177.584 -0.422 0.000 1.041 89 A CA -0.547 51.164 52.037 -0.544 0.000 0.711 89 A CB 0.773 19.171 19.000 -1.002 0.000 1.240 89 A HN 0.997 nan 8.150 nan 0.000 0.420 90 L N 1.099 122.104 121.223 -0.364 0.000 2.334 90 L HA 0.526 4.867 4.340 0.001 0.000 0.276 90 L C -0.911 175.825 176.870 -0.224 0.000 1.014 90 L CA -0.541 54.190 54.840 -0.181 0.000 0.815 90 L CB 1.561 43.562 42.059 -0.096 0.000 1.268 90 L HN 0.805 nan 8.230 nan 0.000 0.428 91 W N 2.315 123.597 121.300 -0.030 0.000 2.376 91 W HA 0.396 5.056 4.660 0.001 0.000 0.322 91 W C 0.373 176.907 176.519 0.025 0.000 1.160 91 W CA -0.129 57.225 57.345 0.016 0.000 1.218 91 W CB 0.850 30.381 29.460 0.120 0.000 1.205 91 W HN 0.402 nan 8.180 nan 0.000 0.559 92 N N 2.468 121.313 118.700 0.243 0.000 2.629 92 N HA 0.137 4.878 4.740 0.001 0.000 0.277 92 N C -0.273 175.285 175.510 0.079 0.000 1.188 92 N CA 0.111 53.246 53.050 0.142 0.000 0.835 92 N CB 0.999 39.547 38.487 0.102 0.000 1.420 92 N HN 0.538 nan 8.380 nan 0.000 0.542 93 S N 2.755 118.494 115.700 0.065 0.000 4.054 93 S HA -0.311 4.159 4.470 0.001 0.000 0.618 93 S C 1.361 175.952 174.600 -0.014 0.000 2.026 93 S CA 1.418 59.613 58.200 -0.008 0.000 4.205 93 S CB -1.022 62.126 63.200 -0.086 0.000 0.233 93 S HN 0.825 nan 8.310 nan 0.000 0.612 94 N N 2.176 120.774 118.700 -0.169 0.000 2.007 94 N HA -0.049 4.692 4.740 0.001 0.000 0.197 94 N C 0.648 176.151 175.510 -0.011 0.000 1.050 94 N CA 2.001 54.967 53.050 -0.140 0.000 0.856 94 N CB -1.003 37.316 38.487 -0.280 0.000 1.050 94 N HN 0.765 nan 8.380 nan 0.000 0.423 95 H N -0.624 118.484 119.070 0.063 0.000 2.895 95 H HA 0.195 4.752 4.556 0.001 0.000 0.371 95 H C -0.090 175.114 175.328 -0.207 0.000 1.219 95 H CA -0.627 55.391 56.048 -0.049 0.000 1.431 95 H CB 0.465 30.183 29.762 -0.074 0.000 1.414 95 H HN 0.107 nan 8.280 nan 0.000 0.617 96 L N 1.807 122.823 121.223 -0.345 0.000 2.346 96 L HA 0.442 4.783 4.340 0.001 0.000 0.276 96 L C -1.316 175.245 176.870 -0.515 0.000 1.006 96 L CA -0.589 53.768 54.840 -0.804 0.000 0.817 96 L CB 1.678 42.965 42.059 -1.287 0.000 1.272 96 L HN 0.437 nan 8.230 nan 0.000 0.421 97 V N 5.161 124.773 119.914 -0.503 0.000 2.483 97 V HA 0.419 4.539 4.120 0.001 0.000 0.297 97 V C -0.451 175.415 176.094 -0.380 0.000 1.027 97 V CA -0.526 61.579 62.300 -0.324 0.000 0.855 97 V CB 1.297 33.018 31.823 -0.168 0.000 0.995 97 V HN 0.514 nan 8.190 nan 0.000 0.424 98 F N 2.470 122.302 119.950 -0.195 0.000 2.399 98 F HA 0.625 5.152 4.527 0.000 0.000 0.342 98 F C 1.331 177.084 175.800 -0.078 0.000 1.106 98 F CA 0.411 58.315 58.000 -0.161 0.000 1.196 98 F CB 1.026 39.896 39.000 -0.217 0.000 1.163 98 F HN 0.604 nan 8.300 nan 0.000 0.547 99 G N 0.768 109.683 108.800 0.192 0.000 2.651 99 G HA2 0.365 4.326 3.960 0.001 0.000 0.260 99 G HA3 0.365 4.326 3.960 0.001 0.000 0.260 99 G C 0.999 176.074 174.900 0.291 0.000 1.216 99 G CA -0.273 44.932 45.100 0.174 0.000 0.913 99 G HN 0.907 nan 8.290 nan 0.000 0.535 100 G N -1.531 107.408 108.800 0.233 0.000 2.650 100 G HA2 0.477 4.438 3.960 0.001 0.000 0.214 100 G HA3 0.477 4.438 3.960 0.001 0.000 0.214 100 G C 0.952 176.058 174.900 0.343 0.000 1.136 100 G CA 0.939 46.193 45.100 0.256 0.000 0.789 100 G HN 1.971 nan 8.290 nan 0.000 0.536 101 G N -1.717 107.240 108.800 0.262 0.000 2.712 101 G HA2 0.149 4.110 3.960 0.001 0.000 0.686 101 G HA3 0.149 4.110 3.960 0.001 0.000 0.686 101 G C -0.609 174.254 174.900 -0.061 0.000 1.181 101 G CA -0.380 44.629 45.100 -0.151 0.000 0.762 101 G HN 0.588 nan 8.290 nan 0.000 0.641 102 T N 2.694 117.205 114.554 -0.072 0.000 2.847 102 T HA 0.478 4.828 4.350 0.001 0.000 0.291 102 T C 0.293 175.025 174.700 0.054 0.000 0.998 102 T CA -0.712 61.418 62.100 0.051 0.000 0.967 102 T CB 1.206 70.163 68.868 0.149 0.000 0.954 102 T HN 0.632 nan 8.240 nan 0.000 0.441 103 K N 2.460 122.888 120.400 0.047 0.000 2.379 103 K HA 0.294 4.615 4.320 0.001 0.000 0.284 103 K C -0.499 176.178 176.600 0.127 0.000 1.044 103 K CA -0.660 55.669 56.287 0.071 0.000 0.974 103 K CB 0.630 33.170 32.500 0.067 0.000 0.962 103 K HN 0.267 nan 8.250 nan 0.000 0.474 104 L N 3.505 124.835 121.223 0.179 0.000 2.262 104 L HA 0.178 4.518 4.340 0.001 0.000 0.288 104 L C -0.349 176.609 176.870 0.147 0.000 1.035 104 L CA 0.058 55.005 54.840 0.178 0.000 0.820 104 L CB 1.015 43.234 42.059 0.267 0.000 1.204 104 L HN 0.568 nan 8.230 nan 0.000 0.424 105 E N 5.316 125.599 120.200 0.138 0.000 2.174 105 E HA 0.290 4.640 4.350 0.001 0.000 0.282 105 E C -0.986 175.685 176.600 0.118 0.000 0.992 105 E CA -0.804 55.693 56.400 0.162 0.000 0.803 105 E CB 0.999 30.842 29.700 0.238 0.000 1.090 105 E HN 0.491 nan 8.360 nan 0.000 0.396 106 I N 4.594 125.204 120.570 0.067 0.000 2.342 106 I HA 0.167 4.337 4.170 0.001 0.000 0.291 106 I C 0.631 176.710 176.117 -0.063 0.000 1.010 106 I CA -0.248 61.051 61.300 -0.001 0.000 1.308 106 I CB 0.966 38.941 38.000 -0.042 0.000 1.400 106 I HN 0.527 nan 8.210 nan 0.000 0.488 107 K N 6.644 127.010 120.400 -0.057 0.000 2.258 107 K HA 0.415 4.735 4.320 0.001 0.000 0.264 107 K C -0.213 176.199 176.600 -0.314 0.000 1.007 107 K CA -0.276 55.933 56.287 -0.130 0.000 0.941 107 K CB 0.941 33.448 32.500 0.012 0.000 0.966 107 K HN 0.729 nan 8.250 nan 0.000 0.480 108 R N -0.609 119.556 120.500 -0.559 0.000 2.747 108 R HA 0.249 4.590 4.340 0.001 0.000 0.272 108 R C -1.134 175.037 176.300 -0.215 0.000 1.032 108 R CA -0.934 54.940 56.100 -0.377 0.000 0.896 108 R CB -0.001 30.049 30.300 -0.415 0.000 1.253 108 R HN 0.579 nan 8.270 nan 0.000 0.461 109 T N -0.917 113.593 114.554 -0.074 0.000 2.903 109 T HA 0.298 4.648 4.350 0.001 0.000 0.314 109 T C 0.881 175.667 174.700 0.143 0.000 1.078 109 T CA -0.380 61.744 62.100 0.040 0.000 1.114 109 T CB 0.614 69.500 68.868 0.030 0.000 0.987 109 T HN 0.970 nan 8.240 nan 0.000 0.548 110 V N -0.058 119.980 119.914 0.207 0.000 2.673 110 V HA 0.572 4.693 4.120 0.001 0.000 0.303 110 V C 0.216 176.460 176.094 0.251 0.000 1.046 110 V CA -0.510 61.968 62.300 0.298 0.000 1.126 110 V CB -0.715 31.239 31.823 0.218 0.000 0.934 110 V HN 1.334 nan 8.190 nan 0.000 0.487 111 A N 4.826 127.843 122.820 0.328 0.000 2.335 111 A HA 0.899 5.220 4.320 0.001 0.000 0.304 111 A C 0.210 177.922 177.584 0.214 0.000 1.118 111 A CA -0.277 51.896 52.037 0.227 0.000 0.757 111 A CB 1.154 20.269 19.000 0.192 0.000 1.188 111 A HN 2.209 nan 8.150 nan 0.000 0.460 112 A N 4.163 127.061 122.820 0.130 0.000 2.407 112 A HA 0.669 4.990 4.320 0.001 0.000 0.248 112 A C -2.230 175.346 177.584 -0.014 0.000 1.082 112 A CA -1.162 50.894 52.037 0.032 0.000 0.785 112 A CB -0.335 18.693 19.000 0.046 0.000 1.020 112 A HN 0.607 nan 8.150 nan 0.000 0.489 113 P HA 0.194 nan 4.420 nan 0.000 0.275 113 P C -0.431 176.860 177.300 -0.015 0.000 1.228 113 P CA -0.172 62.936 63.100 0.013 0.000 0.786 113 P CB 0.916 32.551 31.700 -0.108 0.000 0.927 114 S N 0.879 116.603 115.700 0.040 0.000 2.548 114 S HA 0.308 4.778 4.470 0.001 0.000 0.277 114 S C 0.189 174.702 174.600 -0.144 0.000 1.315 114 S CA -0.444 57.709 58.200 -0.077 0.000 1.050 114 S CB 0.311 63.548 63.200 0.062 0.000 0.918 114 S HN 0.214 nan 8.310 nan 0.000 0.497 115 V N 4.207 123.866 119.914 -0.426 0.000 2.555 115 V HA 0.636 4.757 4.120 0.001 0.000 0.302 115 V C -0.979 174.711 176.094 -0.674 0.000 1.038 115 V CA -0.632 61.466 62.300 -0.337 0.000 0.887 115 V CB 1.037 32.722 31.823 -0.229 0.000 0.991 115 V HN 0.774 nan 8.190 nan 0.000 0.434 116 F N 3.842 123.747 119.950 -0.075 0.000 2.588 116 F HA 0.682 5.210 4.527 0.000 0.000 0.310 116 F C -0.336 175.314 175.800 -0.250 0.000 1.082 116 F CA -0.608 57.265 58.000 -0.212 0.000 0.929 116 F CB 2.041 40.869 39.000 -0.286 0.000 1.254 116 F HN 0.326 nan 8.300 nan 0.000 0.455 117 I N 2.343 122.816 120.570 -0.160 0.000 2.509 117 I HA 0.583 4.754 4.170 0.001 0.000 0.293 117 I C -1.731 174.214 176.117 -0.287 0.000 1.020 117 I CA -0.675 60.609 61.300 -0.026 0.000 1.088 117 I CB 1.357 39.478 38.000 0.201 0.000 1.267 117 I HN 0.446 nan 8.210 nan 0.000 0.430 118 F N 7.978 128.042 119.950 0.190 0.000 2.477 118 F HA 0.535 5.062 4.527 0.001 0.000 0.335 118 F C -2.146 173.585 175.800 -0.115 0.000 1.130 118 F CA -2.197 55.811 58.000 0.013 0.000 0.948 118 F CB 1.239 40.251 39.000 0.020 0.000 1.154 118 F HN 0.248 nan 8.300 nan 0.000 0.439 119 P HA 0.179 nan 4.420 nan 0.000 0.274 119 P C -2.603 174.565 177.300 -0.220 0.000 1.237 119 P CA -1.463 61.296 63.100 -0.568 0.000 0.793 119 P CB 0.048 31.093 31.700 -1.093 0.000 0.977 120 P HA -0.000 nan 4.420 nan 0.000 0.269 120 P C 0.131 177.329 177.300 -0.171 0.000 1.209 120 P CA 0.215 63.171 63.100 -0.240 0.000 0.776 120 P CB 0.145 31.583 31.700 -0.437 0.000 0.876 121 S N 0.864 116.489 115.700 -0.126 0.000 2.585 121 S HA 0.072 4.542 4.470 0.001 0.000 0.273 121 S C 0.891 175.445 174.600 -0.076 0.000 1.339 121 S CA -0.424 57.724 58.200 -0.087 0.000 1.028 121 S CB 0.372 63.527 63.200 -0.075 0.000 0.906 121 S HN 0.354 nan 8.310 nan 0.000 0.528 122 D N 1.307 121.680 120.400 -0.045 0.000 2.221 122 D HA -0.104 4.537 4.640 0.001 0.000 0.204 122 D C 1.718 178.000 176.300 -0.030 0.000 0.982 122 D CA 1.389 55.375 54.000 -0.025 0.000 0.857 122 D CB -0.143 40.653 40.800 -0.008 0.000 0.934 122 D HN 0.791 nan 8.370 nan 0.000 0.475 123 E N 0.368 120.545 120.200 -0.038 0.000 2.072 123 E HA -0.183 4.168 4.350 0.001 0.000 0.191 123 E C 2.058 178.631 176.600 -0.045 0.000 0.985 123 E CA 0.560 56.938 56.400 -0.037 0.000 0.801 123 E CB -0.057 29.620 29.700 -0.038 0.000 0.750 123 E HN 0.320 nan 8.360 nan 0.000 0.452 124 Q N 0.830 120.592 119.800 -0.063 0.000 2.079 124 Q HA -0.149 4.191 4.340 0.001 0.000 0.200 124 Q C 2.256 178.214 176.000 -0.070 0.000 0.974 124 Q CA 0.887 56.646 55.803 -0.073 0.000 0.840 124 Q CB 0.019 28.696 28.738 -0.102 0.000 0.898 124 Q HN 0.271 nan 8.270 nan 0.000 0.430 125 L N 0.607 121.786 121.223 -0.074 0.000 2.127 125 L HA -0.217 4.123 4.340 0.001 0.000 0.211 125 L C 2.441 179.300 176.870 -0.019 0.000 1.089 125 L CA 1.281 56.091 54.840 -0.050 0.000 0.757 125 L CB -0.339 41.703 42.059 -0.027 0.000 0.899 125 L HN 0.152 nan 8.230 nan 0.000 0.434 126 K N -0.141 120.248 120.400 -0.018 0.000 2.160 126 K HA -0.182 4.139 4.320 0.001 0.000 0.206 126 K C 2.249 178.842 176.600 -0.012 0.000 1.047 126 K CA 1.760 58.041 56.287 -0.010 0.000 0.930 126 K CB -0.176 32.317 32.500 -0.012 0.000 0.720 126 K HN 0.433 nan 8.250 nan 0.000 0.450 127 S N -1.295 114.393 115.700 -0.021 0.000 2.496 127 S HA 0.072 4.543 4.470 0.001 0.000 0.224 127 S C 1.404 175.995 174.600 -0.016 0.000 0.996 127 S CA 0.667 58.855 58.200 -0.019 0.000 0.927 127 S CB 0.541 63.725 63.200 -0.027 0.000 0.774 127 S HN 0.440 nan 8.310 nan 0.000 0.524 128 G N 0.524 109.315 108.800 -0.014 0.000 2.201 128 G HA2 -0.154 3.807 3.960 0.001 0.000 0.212 128 G HA3 -0.154 3.807 3.960 0.001 0.000 0.212 128 G C 0.204 175.097 174.900 -0.011 0.000 0.994 128 G CA 0.157 45.254 45.100 -0.006 0.000 0.644 128 G HN 1.254 nan 8.290 nan 0.000 0.508 129 T N -2.087 112.447 114.554 -0.034 0.000 2.907 129 T HA 0.918 5.269 4.350 0.001 0.000 0.290 129 T C -0.418 174.218 174.700 -0.107 0.000 1.066 129 T CA 0.131 62.201 62.100 -0.051 0.000 1.012 129 T CB 2.447 71.287 68.868 -0.047 0.000 1.184 129 T HN 1.847 nan 8.240 nan 0.000 0.522 130 A N 1.072 123.803 122.820 -0.149 0.000 2.375 130 A HA 0.704 5.025 4.320 0.001 0.000 0.295 130 A C -0.399 177.036 177.584 -0.248 0.000 1.066 130 A CA -0.777 51.082 52.037 -0.296 0.000 0.722 130 A CB 1.370 20.042 19.000 -0.547 0.000 1.206 130 A HN 0.753 nan 8.150 nan 0.000 0.435 131 S N 1.002 116.567 115.700 -0.224 0.000 2.449 131 S HA 0.581 5.051 4.470 0.001 0.000 0.310 131 S C -0.316 174.192 174.600 -0.152 0.000 1.096 131 S CA -0.483 57.617 58.200 -0.168 0.000 1.095 131 S CB 1.419 64.553 63.200 -0.109 0.000 1.007 131 S HN 0.641 nan 8.310 nan 0.000 0.474 132 V N 4.076 123.902 119.914 -0.147 0.000 2.370 132 V HA 0.459 4.580 4.120 0.001 0.000 0.283 132 V C -0.217 175.958 176.094 0.134 0.000 1.023 132 V CA -0.656 61.646 62.300 0.003 0.000 0.857 132 V CB 1.430 33.255 31.823 0.004 0.000 0.985 132 V HN 0.654 nan 8.190 nan 0.000 0.443 133 V N 3.969 124.098 119.914 0.358 0.000 2.483 133 V HA 0.438 4.558 4.120 0.001 0.000 0.295 133 V C -0.125 176.366 176.094 0.662 0.000 1.035 133 V CA -0.468 62.114 62.300 0.470 0.000 0.896 133 V CB 1.814 33.825 31.823 0.313 0.000 0.986 133 V HN 1.008 nan 8.190 nan 0.000 0.447 134 c N 6.801 125.765 118.600 0.607 0.000 2.369 134 c HA 0.799 5.369 4.570 0.001 0.000 0.322 134 c C -0.652 173.620 174.090 0.304 0.000 1.258 134 c CA -0.622 55.915 56.329 0.346 0.000 1.487 134 c CB 0.467 42.966 42.510 -0.018 0.000 2.165 134 c HN 0.843 nan 8.230 nan 0.000 0.483 135 L N 6.750 128.168 121.223 0.325 0.000 2.313 135 L HA 0.793 5.133 4.340 0.001 0.000 0.283 135 L C -1.342 175.703 176.870 0.292 0.000 1.013 135 L CA -0.159 54.886 54.840 0.342 0.000 0.816 135 L CB 1.394 43.726 42.059 0.455 0.000 1.236 135 L HN 0.582 nan 8.230 nan 0.000 0.419 136 L N 5.118 126.499 121.223 0.264 0.000 2.294 136 L HA 0.532 4.873 4.340 0.001 0.000 0.283 136 L C -0.495 176.623 176.870 0.413 0.000 1.015 136 L CA -0.089 54.910 54.840 0.267 0.000 0.831 136 L CB 1.106 43.266 42.059 0.168 0.000 1.217 136 L HN 0.662 nan 8.230 nan 0.000 0.420 137 N N 2.734 121.652 118.700 0.362 0.000 2.392 137 N HA 0.390 5.130 4.740 0.001 0.000 0.283 137 N C -0.719 174.922 175.510 0.217 0.000 1.003 137 N CA -0.456 52.761 53.050 0.278 0.000 0.892 137 N CB 0.764 39.427 38.487 0.292 0.000 1.193 137 N HN 0.538 nan 8.380 nan 0.000 0.487 138 N N 1.579 120.313 118.700 0.057 0.000 2.699 138 N HA -0.216 4.525 4.740 0.001 0.000 0.257 138 N C -1.427 174.123 175.510 0.066 0.000 1.077 138 N CA 0.475 53.520 53.050 -0.007 0.000 0.702 138 N CB -1.378 37.130 38.487 0.036 0.000 0.886 138 N HN 0.410 nan 8.380 nan 0.000 0.549 139 F N -1.054 118.937 119.950 0.069 0.000 2.579 139 F HA 0.847 5.374 4.527 0.000 0.000 0.324 139 F C -0.510 175.452 175.800 0.270 0.000 1.058 139 F CA -1.384 56.627 58.000 0.019 0.000 0.944 139 F CB 1.177 39.989 39.000 -0.313 0.000 1.245 139 F HN 0.037 nan 8.300 nan 0.000 0.477 140 Y N 2.495 123.061 120.300 0.442 0.000 2.482 140 Y HA 0.542 5.092 4.550 0.001 0.000 0.334 140 Y C -2.938 173.267 175.900 0.508 0.000 1.091 140 Y CA -2.226 56.156 58.100 0.470 0.000 1.027 140 Y CB 2.535 41.149 38.460 0.257 0.000 1.306 140 Y HN 0.536 nan 8.280 nan 0.000 0.446 141 P HA 0.230 nan 4.420 nan 0.000 0.297 141 P C 0.002 177.297 177.300 -0.009 0.000 1.303 141 P CA -0.032 62.617 63.100 -0.752 0.000 0.753 141 P CB 1.225 32.538 31.700 -0.645 0.000 1.281 142 R N -0.692 119.656 120.500 -0.254 0.000 2.153 142 R HA -0.007 4.333 4.340 0.001 0.000 0.218 142 R C 0.508 176.826 176.300 0.029 0.000 1.072 142 R CA 0.625 56.600 56.100 -0.208 0.000 0.990 142 R CB -0.075 29.759 30.300 -0.777 0.000 0.889 142 R HN 0.531 nan 8.270 nan 0.000 0.452 143 E N 0.388 120.539 120.200 -0.081 0.000 2.415 143 E HA 0.202 4.553 4.350 0.001 0.000 0.263 143 E C -0.979 175.576 176.600 -0.074 0.000 0.995 143 E CA 0.176 56.522 56.400 -0.090 0.000 0.915 143 E CB 1.164 30.787 29.700 -0.129 0.000 0.951 143 E HN 0.281 nan 8.360 nan 0.000 0.449 144 A N 3.804 126.572 122.820 -0.087 0.000 2.513 144 A HA 0.360 4.680 4.320 0.001 0.000 0.296 144 A C -1.021 176.494 177.584 -0.115 0.000 1.052 144 A CA -0.792 51.162 52.037 -0.139 0.000 0.714 144 A CB 1.385 20.168 19.000 -0.363 0.000 1.279 144 A HN 0.469 nan 8.150 nan 0.000 0.397 145 K N 1.383 121.716 120.400 -0.112 0.000 2.206 145 K HA 0.670 4.991 4.320 0.001 0.000 0.264 145 K C -1.229 175.300 176.600 -0.117 0.000 0.967 145 K CA -0.481 55.751 56.287 -0.091 0.000 0.844 145 K CB 1.845 34.299 32.500 -0.077 0.000 1.099 145 K HN 0.478 nan 8.250 nan 0.000 0.441 146 V N 4.132 123.982 119.914 -0.107 0.000 2.448 146 V HA 0.292 4.412 4.120 0.001 0.000 0.295 146 V C -0.707 175.293 176.094 -0.156 0.000 1.025 146 V CA -0.799 61.397 62.300 -0.174 0.000 0.859 146 V CB 1.648 33.366 31.823 -0.176 0.000 0.988 146 V HN 0.758 nan 8.190 nan 0.000 0.431 147 Q N 3.262 122.936 119.800 -0.210 0.000 2.330 147 Q HA 0.432 4.772 4.340 0.001 0.000 0.269 147 Q C -1.563 174.330 176.000 -0.179 0.000 1.022 147 Q CA -0.432 55.302 55.803 -0.116 0.000 0.796 147 Q CB 2.658 31.357 28.738 -0.066 0.000 1.271 147 Q HN 0.718 nan 8.270 nan 0.000 0.450 148 W N 2.426 123.730 121.300 0.007 0.000 2.417 148 W HA 0.414 5.074 4.660 0.001 0.000 0.317 148 W C 0.020 176.528 176.519 -0.018 0.000 1.121 148 W CA -0.374 56.980 57.345 0.015 0.000 1.208 148 W CB 1.171 30.656 29.460 0.042 0.000 1.253 148 W HN 0.206 nan 8.180 nan 0.000 0.533 149 K N 2.297 122.839 120.400 0.237 0.000 2.427 149 K HA 0.639 4.960 4.320 0.001 0.000 0.252 149 K C -1.514 175.075 176.600 -0.018 0.000 0.931 149 K CA -1.108 55.219 56.287 0.067 0.000 0.793 149 K CB 2.701 35.196 32.500 -0.007 0.000 1.211 149 K HN 0.127 nan 8.250 nan 0.000 0.426 150 V N 2.849 122.667 119.914 -0.161 0.000 2.444 150 V HA 0.098 4.218 4.120 0.001 0.000 0.294 150 V C -0.532 175.311 176.094 -0.418 0.000 1.022 150 V CA -0.584 61.466 62.300 -0.418 0.000 0.850 150 V CB 1.402 32.924 31.823 -0.501 0.000 0.992 150 V HN 0.856 nan 8.190 nan 0.000 0.426 151 D N 4.288 124.451 120.400 -0.396 0.000 2.702 151 D HA -0.245 4.396 4.640 0.001 0.000 0.233 151 D C 1.014 177.220 176.300 -0.157 0.000 1.164 151 D CA 1.473 55.336 54.000 -0.228 0.000 0.638 151 D CB -0.937 39.772 40.800 -0.151 0.000 1.041 151 D HN 0.951 nan 8.370 nan 0.000 0.422 152 N N -2.862 115.752 118.700 -0.144 0.000 2.909 152 N HA -0.257 4.483 4.740 0.001 0.000 0.242 152 N C 0.032 175.493 175.510 -0.082 0.000 0.975 152 N CA 0.862 53.855 53.050 -0.094 0.000 0.921 152 N CB -0.665 37.779 38.487 -0.072 0.000 1.112 152 N HN 0.442 nan 8.380 nan 0.000 0.581 153 A N 1.038 123.794 122.820 -0.108 0.000 2.289 153 A HA 0.531 4.852 4.320 0.001 0.000 0.298 153 A C 0.136 177.686 177.584 -0.057 0.000 1.208 153 A CA -0.374 51.612 52.037 -0.084 0.000 0.845 153 A CB 0.922 19.855 19.000 -0.112 0.000 1.125 153 A HN 0.240 nan 8.150 nan 0.000 0.517 154 L N 2.358 123.565 121.223 -0.027 0.000 2.455 154 L HA 0.187 4.528 4.340 0.001 0.000 0.272 154 L C 0.132 177.014 176.870 0.020 0.000 1.174 154 L CA 0.644 55.487 54.840 0.006 0.000 0.869 154 L CB 0.328 42.390 42.059 0.006 0.000 1.130 154 L HN 0.677 nan 8.230 nan 0.000 0.474 155 Q N 3.002 122.843 119.800 0.068 0.000 2.230 155 Q HA 0.437 4.778 4.340 0.001 0.000 0.248 155 Q C -0.711 175.336 176.000 0.078 0.000 0.915 155 Q CA -0.201 55.645 55.803 0.072 0.000 0.900 155 Q CB 1.637 30.444 28.738 0.114 0.000 1.229 155 Q HN 0.690 nan 8.270 nan 0.000 0.439 156 S N -0.646 115.084 115.700 0.049 0.000 2.619 156 S HA 0.530 5.000 4.470 0.001 0.000 0.280 156 S C 0.171 174.792 174.600 0.035 0.000 1.150 156 S CA 0.247 58.474 58.200 0.046 0.000 0.978 156 S CB 0.902 64.120 63.200 0.030 0.000 1.041 156 S HN 0.856 nan 8.310 nan 0.000 0.485 157 G N 3.708 112.532 108.800 0.041 0.000 2.225 157 G HA2 -0.255 3.705 3.960 0.001 0.000 0.267 157 G HA3 -0.255 3.705 3.960 0.001 0.000 0.267 157 G C 0.030 174.940 174.900 0.017 0.000 1.024 157 G CA 0.696 45.814 45.100 0.030 0.000 0.784 157 G HN 1.043 nan 8.290 nan 0.000 0.507 158 N N -0.775 117.929 118.700 0.007 0.000 2.377 158 N HA 0.344 5.085 4.740 0.001 0.000 0.259 158 N C 0.018 175.491 175.510 -0.062 0.000 1.332 158 N CA 0.436 53.472 53.050 -0.024 0.000 0.877 158 N CB 0.226 38.693 38.487 -0.033 0.000 1.299 158 N HN 0.882 nan 8.380 nan 0.000 0.501 159 S N -1.060 114.632 115.700 -0.014 0.000 2.569 159 S HA 0.663 5.133 4.470 0.001 0.000 0.280 159 S C -0.900 173.741 174.600 0.068 0.000 1.111 159 S CA -0.595 57.604 58.200 -0.002 0.000 0.887 159 S CB 2.624 65.869 63.200 0.075 0.000 1.095 159 S HN 0.153 nan 8.310 nan 0.000 0.476 160 Q N 0.214 120.066 119.800 0.086 0.000 2.484 160 Q HA 0.642 4.983 4.340 0.001 0.000 0.285 160 Q C -1.491 174.589 176.000 0.133 0.000 1.097 160 Q CA -0.764 55.095 55.803 0.093 0.000 0.802 160 Q CB 2.587 31.360 28.738 0.057 0.000 1.444 160 Q HN 0.835 nan 8.270 nan 0.000 0.429 161 E N 0.119 120.388 120.200 0.114 0.000 2.366 161 E HA 0.597 4.947 4.350 0.001 0.000 0.278 161 E C -1.921 174.740 176.600 0.101 0.000 0.923 161 E CA -0.343 56.133 56.400 0.126 0.000 0.761 161 E CB 2.325 32.098 29.700 0.121 0.000 1.231 161 E HN 0.365 nan 8.360 nan 0.000 0.443 162 S N 1.969 117.735 115.700 0.110 0.000 2.543 162 S HA 0.500 4.971 4.470 0.001 0.000 0.273 162 S C -2.012 172.656 174.600 0.113 0.000 1.152 162 S CA -0.604 57.654 58.200 0.096 0.000 0.910 162 S CB 1.706 64.956 63.200 0.083 0.000 1.105 162 S HN 0.335 nan 8.310 nan 0.000 0.465 163 V N 4.526 124.504 119.914 0.106 0.000 2.735 163 V HA 0.841 4.962 4.120 0.001 0.000 0.310 163 V C 0.253 176.414 176.094 0.112 0.000 1.061 163 V CA 0.001 62.378 62.300 0.128 0.000 0.913 163 V CB 1.952 33.855 31.823 0.133 0.000 1.005 163 V HN 1.137 nan 8.190 nan 0.000 0.428 164 T N 3.107 117.729 114.554 0.113 0.000 2.788 164 T HA 0.463 4.813 4.350 0.001 0.000 0.287 164 T C 0.122 174.900 174.700 0.130 0.000 1.007 164 T CA -0.525 61.622 62.100 0.077 0.000 1.005 164 T CB 0.688 69.569 68.868 0.021 0.000 1.012 164 T HN 0.786 nan 8.240 nan 0.000 0.530 165 E N 0.489 120.723 120.200 0.057 0.000 2.371 165 E HA 0.075 4.425 4.350 0.001 0.000 0.257 165 E C 0.113 176.661 176.600 -0.087 0.000 1.134 165 E CA -0.478 55.956 56.400 0.056 0.000 0.919 165 E CB 0.590 30.290 29.700 -0.000 0.000 1.025 165 E HN 0.651 nan 8.360 nan 0.000 0.438 166 Q N 1.848 121.522 119.800 -0.210 0.000 2.263 166 Q HA -0.104 4.237 4.340 0.001 0.000 0.289 166 Q C -0.227 175.589 176.000 -0.306 0.000 1.061 166 Q CA 0.181 55.639 55.803 -0.575 0.000 0.927 166 Q CB 0.495 28.936 28.738 -0.495 0.000 1.154 166 Q HN 0.363 nan 8.270 nan 0.000 0.378 167 D N 1.849 122.063 120.400 -0.309 0.000 2.425 167 D HA -0.060 4.581 4.640 0.001 0.000 0.247 167 D C 0.640 176.847 176.300 -0.154 0.000 1.147 167 D CA 0.334 54.222 54.000 -0.187 0.000 0.879 167 D CB 1.004 41.705 40.800 -0.166 0.000 1.179 167 D HN 0.701 nan 8.370 nan 0.000 0.456 168 S N 3.183 118.818 115.700 -0.109 0.000 2.555 168 S HA -0.056 4.415 4.470 0.001 0.000 0.230 168 S C 1.268 175.825 174.600 -0.071 0.000 0.978 168 S CA 0.586 58.737 58.200 -0.082 0.000 0.934 168 S CB 0.302 63.466 63.200 -0.060 0.000 0.766 168 S HN 0.474 nan 8.310 nan 0.000 0.533 169 K N 0.969 121.322 120.400 -0.078 0.000 2.266 169 K HA 0.100 4.420 4.320 0.001 0.000 0.209 169 K C 1.218 177.775 176.600 -0.073 0.000 1.065 169 K CA 0.927 57.175 56.287 -0.064 0.000 0.946 169 K CB 0.040 32.509 32.500 -0.053 0.000 1.069 169 K HN 0.445 nan 8.250 nan 0.000 0.472 170 D N -0.561 119.789 120.400 -0.083 0.000 2.349 170 D HA 0.052 4.692 4.640 0.001 0.000 0.214 170 D C -0.113 176.113 176.300 -0.122 0.000 1.063 170 D CA 0.170 54.119 54.000 -0.085 0.000 0.847 170 D CB 0.512 41.274 40.800 -0.062 0.000 0.933 170 D HN -0.052 nan 8.370 nan 0.000 0.513 171 S N -1.042 114.565 115.700 -0.155 0.000 3.490 171 S HA -0.175 4.295 4.470 0.001 0.000 0.301 171 S C 0.497 174.951 174.600 -0.243 0.000 1.233 171 S CA 1.018 59.090 58.200 -0.213 0.000 0.914 171 S CB -2.583 60.478 63.200 -0.232 0.000 1.047 171 S HN 0.848 nan 8.310 nan 0.000 0.602 172 T N -1.186 113.230 114.554 -0.230 0.000 2.936 172 T HA 0.758 5.108 4.350 0.001 0.000 0.282 172 T C -0.280 174.146 174.700 -0.457 0.000 1.003 172 T CA -0.635 61.344 62.100 -0.202 0.000 1.005 172 T CB 1.085 69.890 68.868 -0.104 0.000 1.097 172 T HN 0.169 nan 8.240 nan 0.000 0.532 173 Y N -0.530 119.539 120.300 -0.386 0.000 2.567 173 Y HA 0.665 5.215 4.550 0.001 0.000 0.333 173 Y C 0.643 176.035 175.900 -0.847 0.000 1.106 173 Y CA -0.832 56.931 58.100 -0.563 0.000 1.157 173 Y CB 2.426 40.513 38.460 -0.621 0.000 1.277 173 Y HN 0.737 nan 8.280 nan 0.000 0.490 174 S N 1.603 117.136 115.700 -0.279 0.000 2.570 174 S HA 0.710 5.181 4.470 0.001 0.000 0.286 174 S C -1.740 172.949 174.600 0.147 0.000 1.099 174 S CA -0.771 57.381 58.200 -0.080 0.000 0.913 174 S CB 1.787 64.994 63.200 0.011 0.000 1.085 174 S HN 0.563 nan 8.310 nan 0.000 0.480 175 L N 1.649 123.072 121.223 0.334 0.000 2.422 175 L HA 0.803 5.144 4.340 0.001 0.000 0.264 175 L C -0.941 176.069 176.870 0.234 0.000 0.984 175 L CA -0.142 54.879 54.840 0.302 0.000 0.819 175 L CB 2.093 44.382 42.059 0.383 0.000 1.330 175 L HN 0.667 nan 8.230 nan 0.000 0.410 176 S N 2.398 118.212 115.700 0.189 0.000 2.532 176 S HA 0.706 5.176 4.470 0.001 0.000 0.299 176 S C -1.195 173.526 174.600 0.202 0.000 1.105 176 S CA -0.373 57.941 58.200 0.190 0.000 1.018 176 S CB 1.699 64.986 63.200 0.146 0.000 1.021 176 S HN 0.680 nan 8.310 nan 0.000 0.483 177 S N 2.900 118.760 115.700 0.268 0.000 2.521 177 S HA 0.729 5.200 4.470 0.001 0.000 0.295 177 S C -1.039 173.828 174.600 0.446 0.000 1.098 177 S CA -0.381 58.031 58.200 0.353 0.000 0.999 177 S CB 1.517 64.965 63.200 0.414 0.000 1.034 177 S HN 0.733 nan 8.310 nan 0.000 0.483 178 T N 4.515 119.238 114.554 0.282 0.000 2.792 178 T HA 0.483 4.834 4.350 0.001 0.000 0.280 178 T C -0.951 173.663 174.700 -0.143 0.000 0.990 178 T CA -0.381 61.781 62.100 0.104 0.000 0.960 178 T CB 1.086 69.977 68.868 0.039 0.000 0.939 178 T HN 0.533 nan 8.240 nan 0.000 0.439 179 L N 3.923 124.826 121.223 -0.533 0.000 2.272 179 L HA 0.577 4.917 4.340 0.001 0.000 0.289 179 L C -0.253 176.403 176.870 -0.356 0.000 1.032 179 L CA 0.159 54.570 54.840 -0.714 0.000 0.810 179 L CB 1.114 42.303 42.059 -1.450 0.000 1.205 179 L HN 0.584 nan 8.230 nan 0.000 0.422 180 T N 6.883 121.308 114.554 -0.215 0.000 2.779 180 T HA 0.703 5.054 4.350 0.001 0.000 0.280 180 T C -0.459 174.195 174.700 -0.078 0.000 0.987 180 T CA -0.369 61.654 62.100 -0.127 0.000 0.966 180 T CB 0.705 69.523 68.868 -0.083 0.000 0.933 180 T HN 0.549 nan 8.240 nan 0.000 0.442 181 L N 0.474 121.670 121.223 -0.044 0.000 2.341 181 L HA 0.830 5.171 4.340 0.001 0.000 0.254 181 L C 0.295 177.181 176.870 0.027 0.000 1.040 181 L CA -1.458 53.396 54.840 0.024 0.000 0.837 181 L CB 1.525 43.649 42.059 0.109 0.000 1.425 181 L HN 0.557 nan 8.230 nan 0.000 0.414 182 S N -0.956 114.777 115.700 0.055 0.000 2.593 182 S HA 0.192 4.662 4.470 0.001 0.000 0.269 182 S C 0.768 175.423 174.600 0.092 0.000 1.334 182 S CA -0.395 57.835 58.200 0.050 0.000 1.015 182 S CB 1.425 64.654 63.200 0.048 0.000 0.912 182 S HN 0.850 nan 8.310 nan 0.000 0.541 183 K N 1.198 121.639 120.400 0.069 0.000 2.044 183 K HA -0.196 4.124 4.320 0.001 0.000 0.210 183 K C 2.272 178.963 176.600 0.153 0.000 1.049 183 K CA 1.523 57.879 56.287 0.114 0.000 0.927 183 K CB -0.945 31.594 32.500 0.066 0.000 0.713 183 K HN 0.804 nan 8.250 nan 0.000 0.443 184 A N 1.537 124.413 122.820 0.094 0.000 1.908 184 A HA -0.219 4.102 4.320 0.001 0.000 0.218 184 A C 1.709 179.338 177.584 0.075 0.000 1.181 184 A CA 2.219 54.297 52.037 0.069 0.000 0.627 184 A CB -0.627 18.398 19.000 0.042 0.000 0.818 184 A HN 0.421 nan 8.150 nan 0.000 0.445 185 D N -2.103 118.364 120.400 0.111 0.000 2.144 185 D HA -0.106 4.534 4.640 0.001 0.000 0.200 185 D C 1.633 178.078 176.300 0.242 0.000 0.978 185 D CA 1.221 55.306 54.000 0.143 0.000 0.833 185 D CB -0.414 40.485 40.800 0.166 0.000 0.961 185 D HN 0.592 nan 8.370 nan 0.000 0.470 186 Y N 1.912 122.303 120.300 0.150 0.000 2.274 186 Y HA -0.145 4.405 4.550 0.001 0.000 0.290 186 Y C 1.754 177.772 175.900 0.198 0.000 1.145 186 Y CA 1.333 59.560 58.100 0.211 0.000 1.203 186 Y CB 0.146 38.649 38.460 0.072 0.000 0.984 186 Y HN -0.073 nan 8.280 nan 0.000 0.533 187 E N -0.011 120.212 120.200 0.038 0.000 2.427 187 E HA -0.105 4.245 4.350 0.001 0.000 0.196 187 E C 1.529 178.058 176.600 -0.118 0.000 1.028 187 E CA 0.607 56.968 56.400 -0.065 0.000 0.864 187 E CB -0.017 29.691 29.700 0.013 0.000 0.813 187 E HN 0.560 nan 8.360 nan 0.000 0.514 188 K N 0.009 120.299 120.400 -0.184 0.000 2.426 188 K HA 0.044 4.364 4.320 0.001 0.000 0.193 188 K C 0.385 176.649 176.600 -0.561 0.000 1.028 188 K CA 0.427 56.484 56.287 -0.384 0.000 1.047 188 K CB 0.363 32.550 32.500 -0.522 0.000 0.821 188 K HN 0.085 nan 8.250 nan 0.000 0.513 189 H N -0.705 118.329 119.070 -0.061 0.000 2.747 189 H HA 0.206 4.762 4.556 0.000 0.000 0.371 189 H C 0.224 175.474 175.328 -0.129 0.000 1.161 189 H CA -0.556 55.408 56.048 -0.140 0.000 1.167 189 H CB 2.261 31.867 29.762 -0.260 0.000 1.732 189 H HN -0.193 nan 8.280 nan 0.000 0.544 190 K N 1.009 121.385 120.400 -0.040 0.000 2.172 190 K HA 0.166 4.486 4.320 0.001 0.000 0.203 190 K C -0.026 176.525 176.600 -0.082 0.000 1.040 190 K CA 0.449 56.719 56.287 -0.028 0.000 0.974 190 K CB 0.627 33.110 32.500 -0.030 0.000 0.857 190 K HN 0.197 nan 8.250 nan 0.000 0.464 191 V N 2.513 122.277 119.914 -0.250 0.000 2.370 191 V HA 0.231 4.352 4.120 0.001 0.000 0.279 191 V C -1.163 174.623 176.094 -0.514 0.000 1.029 191 V CA -0.644 61.491 62.300 -0.274 0.000 0.870 191 V CB 0.628 32.343 31.823 -0.180 0.000 0.984 191 V HN 0.115 nan 8.190 nan 0.000 0.451 192 Y N 3.023 123.065 120.300 -0.431 0.000 2.328 192 Y HA 0.746 5.296 4.550 0.000 0.000 0.336 192 Y C 0.365 176.148 175.900 -0.196 0.000 0.960 192 Y CA -0.454 57.450 58.100 -0.327 0.000 1.134 192 Y CB 1.966 40.102 38.460 -0.539 0.000 1.166 192 Y HN 0.729 nan 8.280 nan 0.000 0.464 193 A N 1.999 124.884 122.820 0.108 0.000 2.386 193 A HA 0.676 4.996 4.320 0.001 0.000 0.311 193 A C -1.377 176.229 177.584 0.036 0.000 1.068 193 A CA -0.735 51.337 52.037 0.060 0.000 0.743 193 A CB 1.093 20.079 19.000 -0.024 0.000 1.258 193 A HN 0.853 nan 8.150 nan 0.000 0.429 194 c N 2.069 120.569 118.600 -0.166 0.000 2.301 194 c HA 0.715 5.285 4.570 0.001 0.000 0.323 194 c C -0.227 173.667 174.090 -0.327 0.000 1.265 194 c CA -0.314 55.699 56.329 -0.528 0.000 1.503 194 c CB -0.423 41.711 42.510 -0.626 0.000 2.195 194 c HN 0.921 nan 8.230 nan 0.000 0.477 195 E N 4.334 124.347 120.200 -0.311 0.000 2.158 195 E HA 0.676 5.027 4.350 0.001 0.000 0.271 195 E C -1.469 175.009 176.600 -0.203 0.000 0.911 195 E CA -0.439 55.841 56.400 -0.201 0.000 0.767 195 E CB 1.626 31.243 29.700 -0.138 0.000 1.120 195 E HN 0.617 nan 8.360 nan 0.000 0.405 196 V N 4.082 123.895 119.914 -0.168 0.000 2.483 196 V HA 0.342 4.462 4.120 0.001 0.000 0.297 196 V C -0.197 175.825 176.094 -0.119 0.000 1.027 196 V CA -0.714 61.489 62.300 -0.163 0.000 0.855 196 V CB 1.730 33.444 31.823 -0.181 0.000 0.995 196 V HN 0.856 nan 8.190 nan 0.000 0.424 197 T N 1.296 115.787 114.554 -0.105 0.000 2.859 197 T HA 0.725 5.076 4.350 0.001 0.000 0.281 197 T C -0.750 173.925 174.700 -0.042 0.000 1.005 197 T CA -0.587 61.470 62.100 -0.072 0.000 1.025 197 T CB 1.812 70.637 68.868 -0.072 0.000 0.977 197 T HN 0.799 nan 8.240 nan 0.000 0.458 198 H N 1.145 120.128 119.070 -0.145 0.000 3.064 198 H HA 0.235 4.791 4.556 0.001 0.000 0.352 198 H C 0.384 175.658 175.328 -0.090 0.000 1.260 198 H CA -0.483 55.473 56.048 -0.154 0.000 1.160 198 H CB 2.413 32.044 29.762 -0.218 0.000 1.879 198 H HN 0.823 nan 8.280 nan 0.000 0.544 199 Q N 2.144 121.602 119.800 -0.570 0.000 2.181 199 Q HA -0.083 4.257 4.340 0.001 0.000 0.205 199 Q C 1.422 177.382 176.000 -0.067 0.000 0.980 199 Q CA 1.931 57.557 55.803 -0.295 0.000 0.862 199 Q CB -0.197 28.326 28.738 -0.359 0.000 0.905 199 Q HN 0.818 nan 8.270 nan 0.000 0.429 200 G N 0.088 108.975 108.800 0.145 0.000 2.650 200 G HA2 0.048 4.008 3.960 0.001 0.000 0.214 200 G HA3 0.048 4.008 3.960 0.001 0.000 0.214 200 G C 0.356 175.336 174.900 0.133 0.000 1.136 200 G CA -0.077 45.156 45.100 0.222 0.000 0.789 200 G HN 0.170 nan 8.290 nan 0.000 0.536 201 L N 1.296 122.583 121.223 0.106 0.000 2.295 201 L HA 0.254 4.594 4.340 0.001 0.000 0.285 201 L C 1.537 178.413 176.870 0.009 0.000 1.035 201 L CA -0.529 54.333 54.840 0.038 0.000 0.806 201 L CB 2.040 44.109 42.059 0.016 0.000 1.214 201 L HN 0.128 nan 8.230 nan 0.000 0.426 202 S N -0.043 115.657 115.700 0.000 0.000 2.522 202 S HA 0.037 4.507 4.470 0.001 0.000 0.227 202 S C 0.582 175.172 174.600 -0.018 0.000 0.986 202 S CA 0.229 58.424 58.200 -0.009 0.000 0.929 202 S CB -0.072 63.124 63.200 -0.006 0.000 0.769 202 S HN 0.713 nan 8.310 nan 0.000 0.529 203 S N 0.178 115.865 115.700 -0.022 0.000 2.552 203 S HA 0.631 5.102 4.470 0.001 0.000 0.272 203 S C -3.555 171.022 174.600 -0.037 0.000 1.150 203 S CA -1.358 56.824 58.200 -0.030 0.000 0.849 203 S CB 0.671 63.854 63.200 -0.028 0.000 1.113 203 S HN 0.018 nan 8.310 nan 0.000 0.458 204 P HA 0.303 nan 4.420 nan 0.000 0.269 204 P C -0.945 176.316 177.300 -0.066 0.000 1.209 204 P CA -0.430 62.635 63.100 -0.059 0.000 0.776 204 P CB 0.411 32.072 31.700 -0.064 0.000 0.876 205 V N 3.366 123.231 119.914 -0.082 0.000 2.439 205 V HA 0.302 4.422 4.120 0.001 0.000 0.282 205 V C 0.366 176.395 176.094 -0.108 0.000 1.039 205 V CA 0.032 62.277 62.300 -0.092 0.000 0.913 205 V CB 1.472 33.231 31.823 -0.107 0.000 0.983 205 V HN 0.550 nan 8.190 nan 0.000 0.460 206 T N 5.696 120.192 114.554 -0.096 0.000 2.797 206 T HA 0.500 4.851 4.350 0.001 0.000 0.279 206 T C -0.461 174.185 174.700 -0.090 0.000 0.991 206 T CA -0.796 61.245 62.100 -0.098 0.000 0.979 206 T CB 1.140 69.962 68.868 -0.077 0.000 0.943 206 T HN 0.415 nan 8.240 nan 0.000 0.444 207 K N 2.370 122.715 120.400 -0.093 0.000 2.324 207 K HA 0.746 5.067 4.320 0.001 0.000 0.253 207 K C -0.438 176.167 176.600 0.007 0.000 0.932 207 K CA -0.682 55.572 56.287 -0.054 0.000 0.799 207 K CB 2.113 34.565 32.500 -0.081 0.000 1.154 207 K HN 0.825 nan 8.250 nan 0.000 0.425 208 S N 1.047 116.780 115.700 0.056 0.000 2.638 208 S HA 0.832 5.302 4.470 0.001 0.000 0.274 208 S C -0.873 173.851 174.600 0.206 0.000 1.157 208 S CA -0.930 57.322 58.200 0.088 0.000 0.826 208 S CB 1.292 64.490 63.200 -0.002 0.000 1.139 208 S HN 0.496 nan 8.310 nan 0.000 0.474 209 F N -1.034 119.001 119.950 0.141 0.000 2.662 209 F HA 0.762 5.289 4.527 0.000 0.000 0.312 209 F C -1.476 174.427 175.800 0.172 0.000 1.113 209 F CA -1.084 56.995 58.000 0.132 0.000 0.951 209 F CB 1.024 40.103 39.000 0.132 0.000 1.344 209 F HN 0.459 nan 8.300 nan 0.000 0.462 210 N N 1.965 120.837 118.700 0.287 0.000 2.444 210 N HA 0.261 5.001 4.740 0.001 0.000 0.262 210 N C -0.767 174.954 175.510 0.350 0.000 0.974 210 N CA -0.617 52.547 53.050 0.189 0.000 0.933 210 N CB 1.784 40.343 38.487 0.121 0.000 1.137 210 N HN 0.698 nan 8.380 nan 0.000 0.498 211 R N 1.085 121.777 120.500 0.320 0.000 2.523 211 R HA 0.030 4.370 4.340 0.001 0.000 0.281 211 R C 0.709 177.120 176.300 0.184 0.000 0.969 211 R CA 1.171 57.450 56.100 0.298 0.000 1.093 211 R CB -0.158 30.179 30.300 0.062 0.000 0.917 211 R HN 0.845 nan 8.270 nan 0.000 0.408 212 G N 2.941 111.850 108.800 0.181 0.000 2.246 212 G HA2 -0.281 3.679 3.960 0.001 0.000 0.273 212 G HA3 -0.281 3.679 3.960 0.001 0.000 0.273 212 G C -0.354 174.608 174.900 0.104 0.000 1.055 212 G CA 0.673 45.843 45.100 0.116 0.000 0.851 212 G HN 0.692 nan 8.290 nan 0.000 0.500 213 E N 0.000 120.279 120.200 0.131 0.000 2.725 213 E HA 0.000 4.350 4.350 0.001 0.000 0.291 213 E CA 0.000 56.464 56.400 0.107 0.000 0.976 213 E CB 0.000 29.765 29.700 0.109 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440