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 2glj_1_H DATA FIRST_RESID 5 DATA SEQUENCE LLKEYKNAWD KYDDKQLKEV FALGDRFKNF ISNCKTEREC VTELIKTAEK DATA SEQUENCE SGYRNIEDIL AKGETLKEGD KVYANNRGKG LIMFLIGKEP LYTGFKILGA DATA SEQUENCE HIDSPRLDLK QNPLYEDTDL AMLETHYYGG IKKYQWVTLP LAIHGVIVKK DATA SEQUENCE DGTIVNVCVG EDDNDPVFGV SDILVHLASE QLEKKASKVI EGEDLNILIG DATA SEQUENCE SIPLKDGEEK QKVKHNIMKI LNEKYDISEE DFVSAELEIV PAGKARDYGF DATA SEQUENCE DRSMVMGYGQ DDRICAYTSF EAMLEMKNAK KTCITILVDK EEVGSIGATG DATA SEQUENCE MQSKFFENTV ADIMSXXXXX DELKLRKALY NSEMLSSDVS AAFDPNYPNV DATA SEQUENCE MEKRNSAYLG KGIVFNKYTG SRGKSGCNDA NPEYIAELRR ILSKESVNWQ DATA SEQUENCE TAELGKVDQG GGGTIAYILA EYGMQVIDCG VALLNXHAPW EISSKADIYE DATA SEQUENCE TKNGYSAFLN N 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.871 176.870 0.002 0.000 1.165 5 L CA 0.000 54.842 54.840 0.003 0.000 0.813 5 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 6 L N -0.222 120.999 121.223 -0.004 0.000 2.793 6 L HA 0.631 4.972 4.340 0.002 0.000 0.188 6 L C -0.501 176.368 176.870 -0.002 0.000 1.949 6 L CA -0.552 54.282 54.840 -0.009 0.000 2.556 6 L CB 0.323 42.368 42.059 -0.024 0.000 2.898 6 L HN 0.571 nan 8.230 nan 0.000 0.621 7 K N 0.596 120.987 120.400 -0.014 0.000 2.805 7 K HA 0.209 4.530 4.320 0.002 0.000 0.276 7 K C -1.266 175.326 176.600 -0.014 0.000 1.209 7 K CA -0.034 56.261 56.287 0.013 0.000 1.065 7 K CB 0.857 33.382 32.500 0.041 0.000 1.363 7 K HN 0.378 nan 8.250 nan 0.000 0.546 8 E N 1.995 122.200 120.200 0.007 0.000 2.248 8 E HA 0.246 4.597 4.350 0.002 0.000 0.272 8 E C -0.237 176.456 176.600 0.155 0.000 1.008 8 E CA -0.429 55.966 56.400 -0.008 0.000 0.856 8 E CB 0.759 30.440 29.700 -0.032 0.000 1.120 8 E HN 0.622 nan 8.360 nan 0.000 0.397 9 Y N 2.135 122.321 120.300 -0.190 0.000 2.464 9 Y HA 0.104 4.655 4.550 0.002 0.000 0.288 9 Y C 0.489 176.272 175.900 -0.195 0.000 1.133 9 Y CA -0.459 57.502 58.100 -0.233 0.000 1.223 9 Y CB 0.555 38.874 38.460 -0.234 0.000 1.187 9 Y HN 0.477 nan 8.280 nan 0.000 0.539 10 K N 0.808 121.218 120.400 0.016 0.000 0.920 10 K HA -0.282 4.039 4.320 0.002 0.000 0.792 10 K C -0.828 175.752 176.600 -0.033 0.000 1.965 10 K CA 0.910 57.181 56.287 -0.026 0.000 1.409 10 K CB -0.752 31.718 32.500 -0.050 0.000 2.594 10 K HN 0.530 nan 8.250 nan 0.000 0.329 11 N N -1.311 117.377 118.700 -0.020 0.000 2.879 11 N HA 0.638 5.379 4.740 0.002 0.000 0.329 11 N C 0.584 176.021 175.510 -0.122 0.000 1.337 11 N CA -0.294 52.748 53.050 -0.014 0.000 0.844 11 N CB 0.932 39.490 38.487 0.117 0.000 1.236 11 N HN 0.464 nan 8.380 nan 0.000 0.601 12 A N -1.148 121.557 122.820 -0.192 0.000 1.878 12 A HA 0.159 4.481 4.320 0.002 0.000 0.213 12 A C 0.218 177.347 177.584 -0.758 0.000 1.192 12 A CA 0.269 51.968 52.037 -0.565 0.000 0.619 12 A CB -1.075 17.561 19.000 -0.608 0.000 0.837 12 A HN 0.621 nan 8.150 nan 0.000 0.446 13 W N -0.110 121.098 121.300 -0.153 0.000 1.645 13 W HA 0.310 4.971 4.660 0.002 0.000 0.351 13 W C 1.134 177.633 176.519 -0.033 0.000 1.568 13 W CA 0.516 57.888 57.345 0.045 0.000 1.739 13 W CB 0.041 29.600 29.460 0.166 0.000 1.441 13 W HN 0.497 nan 8.180 nan 0.000 0.759 14 D N -1.326 119.267 120.400 0.322 0.000 4.286 14 D HA -0.383 4.258 4.640 0.002 0.000 0.203 14 D C 1.639 178.009 176.300 0.117 0.000 1.071 14 D CA 2.113 56.214 54.000 0.167 0.000 2.291 14 D CB -1.518 39.341 40.800 0.099 0.000 1.164 14 D HN 0.429 nan 8.370 nan 0.000 0.407 15 K N 1.372 121.781 120.400 0.015 0.000 2.089 15 K HA -0.203 4.118 4.320 0.002 0.000 0.210 15 K C 1.941 178.594 176.600 0.087 0.000 1.048 15 K CA 1.623 57.899 56.287 -0.018 0.000 0.926 15 K CB -0.422 31.989 32.500 -0.148 0.000 0.714 15 K HN 0.327 nan 8.250 nan 0.000 0.448 16 Y N 1.043 121.421 120.300 0.131 0.000 2.387 16 Y HA -0.187 4.364 4.550 0.002 0.000 0.234 16 Y C 1.973 177.963 175.900 0.149 0.000 1.007 16 Y CA 1.281 59.482 58.100 0.168 0.000 1.012 16 Y CB -1.214 37.395 38.460 0.247 0.000 1.017 16 Y HN 0.329 nan 8.280 nan 0.000 0.486 17 D N -1.702 118.933 120.400 0.392 0.000 3.910 17 D HA -0.412 4.229 4.640 0.002 0.000 0.153 17 D C 0.967 177.357 176.300 0.150 0.000 0.802 17 D CA 2.606 56.736 54.000 0.218 0.000 1.009 17 D CB -0.966 39.933 40.800 0.166 0.000 0.453 17 D HN 0.507 nan 8.370 nan 0.000 0.422 18 D N -1.278 119.193 120.400 0.117 0.000 2.921 18 D HA -0.328 4.314 4.640 0.002 0.000 0.202 18 D C 0.856 177.185 176.300 0.049 0.000 1.082 18 D CA 2.326 56.378 54.000 0.086 0.000 1.014 18 D CB -0.329 40.539 40.800 0.112 0.000 1.120 18 D HN 0.466 nan 8.370 nan 0.000 0.416 19 K N -2.772 117.649 120.400 0.035 0.000 3.507 19 K HA -0.325 3.997 4.320 0.002 0.000 0.287 19 K C 1.403 177.983 176.600 -0.033 0.000 0.922 19 K CA 2.338 58.622 56.287 -0.004 0.000 1.216 19 K CB -1.592 30.908 32.500 -0.000 0.000 1.428 19 K HN 0.575 nan 8.250 nan 0.000 0.453 20 Q N -0.043 119.750 119.800 -0.013 0.000 2.103 20 Q HA 0.243 4.584 4.340 0.002 0.000 0.193 20 Q C 1.906 177.868 176.000 -0.064 0.000 0.986 20 Q CA 0.810 56.597 55.803 -0.025 0.000 0.834 20 Q CB -0.120 28.627 28.738 0.016 0.000 0.915 20 Q HN 0.194 nan 8.270 nan 0.000 0.483 21 L N 1.379 122.600 121.223 -0.004 0.000 2.058 21 L HA -0.366 3.975 4.340 0.002 0.000 0.226 21 L C 2.490 179.187 176.870 -0.288 0.000 1.089 21 L CA 1.759 56.581 54.840 -0.030 0.000 0.799 21 L CB -0.617 41.538 42.059 0.160 0.000 0.900 21 L HN 0.241 nan 8.230 nan 0.000 0.442 22 K N -0.389 119.837 120.400 -0.290 0.000 1.977 22 K HA -0.282 4.039 4.320 0.002 0.000 0.218 22 K C 2.067 178.170 176.600 -0.828 0.000 1.051 22 K CA 2.072 57.952 56.287 -0.678 0.000 0.953 22 K CB -0.296 32.041 32.500 -0.272 0.000 0.727 22 K HN 0.160 nan 8.250 nan 0.000 0.445 23 E N 0.728 120.677 120.200 -0.418 0.000 2.147 23 E HA -0.177 4.174 4.350 0.002 0.000 0.199 23 E C 1.510 177.921 176.600 -0.315 0.000 1.005 23 E CA 1.122 57.330 56.400 -0.321 0.000 0.810 23 E CB -0.001 29.590 29.700 -0.182 0.000 0.736 23 E HN 0.061 nan 8.360 nan 0.000 0.460 24 V N 0.787 120.531 119.914 -0.284 0.000 3.440 24 V HA -0.125 3.996 4.120 0.002 0.000 0.274 24 V C 1.085 177.082 176.094 -0.160 0.000 1.207 24 V CA 1.656 63.858 62.300 -0.162 0.000 1.183 24 V CB -1.094 30.691 31.823 -0.064 0.000 0.837 24 V HN 0.494 nan 8.190 nan 0.000 0.532 25 F N -2.225 117.496 119.950 -0.382 0.000 2.532 25 F HA 0.502 5.030 4.527 0.002 0.000 0.372 25 F C 1.817 177.509 175.800 -0.179 0.000 0.806 25 F CA 0.227 58.020 58.000 -0.344 0.000 0.992 25 F CB -0.429 38.082 39.000 -0.815 0.000 0.990 25 F HN -0.117 nan 8.300 nan 0.000 0.632 26 A N 1.807 124.061 122.820 -0.942 0.000 1.927 26 A HA -0.090 4.231 4.320 0.002 0.000 0.220 26 A C 2.001 179.488 177.584 -0.162 0.000 1.185 26 A CA 2.686 54.441 52.037 -0.472 0.000 0.639 26 A CB -0.972 17.723 19.000 -0.509 0.000 0.820 26 A HN 0.567 nan 8.150 nan 0.000 0.451 27 L N -2.571 118.538 121.223 -0.189 0.000 2.672 27 L HA 0.215 4.556 4.340 0.002 0.000 0.236 27 L C 2.423 179.275 176.870 -0.031 0.000 1.092 27 L CA 0.282 55.041 54.840 -0.135 0.000 0.887 27 L CB -0.211 41.711 42.059 -0.228 0.000 1.168 27 L HN 0.435 nan 8.230 nan 0.000 0.502 28 G N 0.537 109.329 108.800 -0.012 0.000 2.844 28 G HA2 -0.258 3.703 3.960 0.002 0.000 0.211 28 G HA3 -0.258 3.703 3.960 0.002 0.000 0.211 28 G C 0.987 176.043 174.900 0.259 0.000 1.368 28 G CA 1.093 46.260 45.100 0.112 0.000 0.815 28 G HN 0.178 nan 8.290 nan 0.000 0.649 29 D N -0.007 120.573 120.400 0.301 0.000 2.117 29 D HA -0.053 4.588 4.640 0.002 0.000 0.198 29 D C 1.669 178.167 176.300 0.329 0.000 0.982 29 D CA 0.267 54.474 54.000 0.345 0.000 0.828 29 D CB -0.130 40.872 40.800 0.338 0.000 0.967 29 D HN 0.006 nan 8.370 nan 0.000 0.464 30 R N 0.372 121.047 120.500 0.292 0.000 2.824 30 R HA 0.000 4.342 4.340 0.002 0.000 0.240 30 R C -0.348 176.162 176.300 0.350 0.000 1.548 30 R CA 0.166 56.423 56.100 0.261 0.000 1.119 30 R CB -1.060 29.314 30.300 0.124 0.000 1.189 30 R HN 0.132 nan 8.270 nan 0.000 0.596 31 F N 1.635 121.748 119.950 0.273 0.000 1.759 31 F HA -0.010 4.518 4.527 0.002 0.000 0.251 31 F C 0.573 176.511 175.800 0.229 0.000 1.266 31 F CA 0.131 58.309 58.000 0.296 0.000 1.245 31 F CB -0.215 38.882 39.000 0.162 0.000 2.065 31 F HN 0.147 nan 8.300 nan 0.000 0.108 32 K N 1.532 122.087 120.400 0.259 0.000 1.969 32 K HA -0.112 4.209 4.320 0.002 0.000 0.216 32 K C 1.758 178.212 176.600 -0.244 0.000 1.048 32 K CA 2.181 58.520 56.287 0.086 0.000 0.948 32 K CB -1.101 31.640 32.500 0.402 0.000 0.726 32 K HN 0.523 nan 8.250 nan 0.000 0.442 33 N N -0.258 118.261 118.700 -0.302 0.000 2.013 33 N HA -0.229 4.513 4.740 0.002 0.000 0.195 33 N C 1.869 177.253 175.510 -0.210 0.000 1.051 33 N CA 1.500 54.212 53.050 -0.564 0.000 0.851 33 N CB -0.260 38.152 38.487 -0.124 0.000 1.044 33 N HN 0.130 nan 8.380 nan 0.000 0.422 34 F N 1.626 121.521 119.950 -0.092 0.000 2.167 34 F HA -0.218 4.310 4.527 0.002 0.000 0.301 34 F C 2.017 177.777 175.800 -0.068 0.000 1.066 34 F CA 1.410 59.400 58.000 -0.016 0.000 1.285 34 F CB -0.267 38.784 39.000 0.084 0.000 1.032 34 F HN 0.203 nan 8.300 nan 0.000 0.495 35 I N -1.660 118.729 120.570 -0.303 0.000 3.265 35 I HA -0.110 4.061 4.170 0.002 0.000 0.282 35 I C 2.416 178.346 176.117 -0.311 0.000 1.207 35 I CA 0.754 61.819 61.300 -0.393 0.000 1.449 35 I CB -0.224 37.575 38.000 -0.334 0.000 1.121 35 I HN 0.181 nan 8.210 nan 0.000 0.442 36 S N 2.286 117.782 115.700 -0.339 0.000 2.351 36 S HA -0.207 4.264 4.470 0.002 0.000 0.220 36 S C 1.466 175.933 174.600 -0.222 0.000 1.035 36 S CA 2.018 60.033 58.200 -0.308 0.000 1.031 36 S CB -0.489 62.390 63.200 -0.534 0.000 0.928 36 S HN 0.663 nan 8.310 nan 0.000 0.433 37 N N 0.492 119.058 118.700 -0.224 0.000 2.542 37 N HA 0.063 4.804 4.740 0.002 0.000 0.234 37 N C 0.634 176.062 175.510 -0.137 0.000 1.257 37 N CA 0.367 53.326 53.050 -0.152 0.000 0.883 37 N CB -0.811 37.595 38.487 -0.135 0.000 1.197 37 N HN 0.450 nan 8.380 nan 0.000 0.488 38 C N -0.737 118.471 119.300 -0.153 0.000 2.854 38 C HA 0.255 4.717 4.460 0.002 0.000 0.524 38 C C 1.595 176.547 174.990 -0.064 0.000 1.332 38 C CA -0.280 58.662 59.018 -0.127 0.000 2.553 38 C CB 0.349 27.962 27.740 -0.212 0.000 3.360 38 C HN 0.366 nan 8.230 nan 0.000 0.541 39 K N 1.722 122.077 120.400 -0.076 0.000 2.410 39 K HA 0.153 4.474 4.320 0.002 0.000 0.200 39 K C -0.532 176.063 176.600 -0.010 0.000 1.023 39 K CA 0.574 56.842 56.287 -0.031 0.000 1.149 39 K CB 0.188 32.656 32.500 -0.054 0.000 0.859 39 K HN 0.586 nan 8.250 nan 0.000 0.514 40 T N -0.527 114.012 114.554 -0.025 0.000 3.566 40 T HA 0.233 4.584 4.350 0.002 0.000 0.330 40 T C -0.159 174.519 174.700 -0.037 0.000 0.877 40 T CA -0.761 61.325 62.100 -0.023 0.000 1.030 40 T CB 1.082 69.917 68.868 -0.054 0.000 1.033 40 T HN 0.030 nan 8.240 nan 0.000 0.463 41 E N 1.039 121.203 120.200 -0.059 0.000 2.641 41 E HA 0.140 4.491 4.350 0.002 0.000 0.224 41 E C 0.583 177.163 176.600 -0.032 0.000 0.951 41 E CA -0.422 55.946 56.400 -0.053 0.000 1.102 41 E CB 1.141 30.712 29.700 -0.214 0.000 1.091 41 E HN 0.265 nan 8.360 nan 0.000 0.507 42 R N 1.825 122.293 120.500 -0.052 0.000 2.472 42 R HA 0.074 4.415 4.340 0.002 0.000 0.294 42 R C -0.816 175.480 176.300 -0.006 0.000 1.243 42 R CA -0.077 56.012 56.100 -0.018 0.000 1.023 42 R CB 0.166 30.460 30.300 -0.010 0.000 1.157 42 R HN -0.050 nan 8.270 nan 0.000 0.530 43 E N 0.900 121.096 120.200 -0.006 0.000 2.236 43 E HA -0.289 4.063 4.350 0.002 0.000 0.228 43 E C 0.791 177.377 176.600 -0.023 0.000 1.493 43 E CA 1.354 57.746 56.400 -0.014 0.000 0.703 43 E CB -1.945 27.746 29.700 -0.015 0.000 1.149 43 E HN 0.690 nan 8.360 nan 0.000 0.362 44 C N -3.388 115.900 119.300 -0.020 0.000 2.693 44 C HA 0.364 4.826 4.460 0.002 0.000 0.286 44 C C 2.000 176.962 174.990 -0.047 0.000 1.277 44 C CA -0.332 58.673 59.018 -0.023 0.000 1.705 44 C CB -0.935 26.806 27.740 0.002 0.000 1.879 44 C HN 0.332 nan 8.230 nan 0.000 0.607 45 V N 2.086 121.965 119.914 -0.059 0.000 2.453 45 V HA -0.231 3.890 4.120 0.002 0.000 0.252 45 V C 2.776 178.792 176.094 -0.131 0.000 1.068 45 V CA 2.774 65.016 62.300 -0.096 0.000 1.070 45 V CB -1.391 30.375 31.823 -0.096 0.000 0.664 45 V HN 0.679 nan 8.190 nan 0.000 0.461 46 T N -0.127 114.364 114.554 -0.105 0.000 2.607 46 T HA -0.256 4.096 4.350 0.002 0.000 0.267 46 T C 1.772 176.392 174.700 -0.132 0.000 1.049 46 T CA 2.083 64.110 62.100 -0.121 0.000 1.162 46 T CB -0.278 68.543 68.868 -0.078 0.000 0.863 46 T HN 0.652 nan 8.240 nan 0.000 0.424 47 E N 0.607 120.753 120.200 -0.090 0.000 2.013 47 E HA -0.130 4.221 4.350 0.002 0.000 0.202 47 E C 2.284 178.834 176.600 -0.083 0.000 1.018 47 E CA 0.950 57.306 56.400 -0.074 0.000 0.834 47 E CB -0.398 29.279 29.700 -0.040 0.000 0.770 47 E HN 0.171 nan 8.360 nan 0.000 0.459 48 L N 1.149 122.326 121.223 -0.076 0.000 2.081 48 L HA -0.217 4.124 4.340 0.002 0.000 0.212 48 L C 2.271 179.078 176.870 -0.106 0.000 1.080 48 L CA 1.600 56.398 54.840 -0.071 0.000 0.754 48 L CB -0.560 41.459 42.059 -0.068 0.000 0.893 48 L HN 0.277 nan 8.230 nan 0.000 0.433 49 I N -0.517 119.935 120.570 -0.198 0.000 2.286 49 I HA -0.311 3.860 4.170 0.002 0.000 0.245 49 I C 2.522 178.530 176.117 -0.181 0.000 1.104 49 I CA 0.971 62.067 61.300 -0.340 0.000 1.397 49 I CB -0.143 37.496 38.000 -0.601 0.000 1.072 49 I HN 0.245 nan 8.210 nan 0.000 0.417 50 K N 0.366 120.643 120.400 -0.206 0.000 2.148 50 K HA -0.150 4.171 4.320 0.002 0.000 0.204 50 K C 1.957 178.486 176.600 -0.119 0.000 1.050 50 K CA 1.531 57.652 56.287 -0.277 0.000 0.942 50 K CB 0.038 32.315 32.500 -0.371 0.000 0.724 50 K HN 0.185 nan 8.250 nan 0.000 0.446 51 T N 1.033 115.556 114.554 -0.053 0.000 2.777 51 T HA -0.030 4.321 4.350 0.002 0.000 0.266 51 T C 0.966 175.704 174.700 0.064 0.000 1.040 51 T CA 0.966 63.075 62.100 0.015 0.000 1.141 51 T CB -0.172 68.704 68.868 0.014 0.000 0.868 51 T HN 0.417 nan 8.240 nan 0.000 0.444 52 A N 0.778 123.648 122.820 0.084 0.000 2.256 52 A HA 0.348 4.669 4.320 0.002 0.000 0.276 52 A C 0.931 178.631 177.584 0.195 0.000 1.259 52 A CA -0.302 51.840 52.037 0.176 0.000 0.813 52 A CB -0.009 19.166 19.000 0.291 0.000 1.200 52 A HN 0.388 nan 8.150 nan 0.000 0.506 53 E N -2.133 118.197 120.200 0.217 0.000 3.065 53 E HA -0.224 4.128 4.350 0.002 0.000 0.277 53 E C 0.737 177.514 176.600 0.294 0.000 1.008 53 E CA 1.322 57.835 56.400 0.189 0.000 0.864 53 E CB -1.326 28.368 29.700 -0.010 0.000 1.439 53 E HN 0.675 nan 8.360 nan 0.000 0.445 54 K N 1.235 121.764 120.400 0.216 0.000 2.439 54 K HA 0.005 4.326 4.320 0.002 0.000 0.197 54 K C 0.761 177.475 176.600 0.190 0.000 1.041 54 K CA 1.104 57.510 56.287 0.198 0.000 0.970 54 K CB -0.070 32.514 32.500 0.140 0.000 0.773 54 K HN 0.161 nan 8.250 nan 0.000 0.479 55 S N -0.174 115.645 115.700 0.199 0.000 3.811 55 S HA 0.498 4.969 4.470 0.002 0.000 0.205 55 S C 0.578 175.268 174.600 0.150 0.000 1.445 55 S CA -0.194 58.096 58.200 0.150 0.000 1.097 55 S CB -0.647 62.630 63.200 0.127 0.000 1.350 55 S HN 0.512 nan 8.310 nan 0.000 0.471 56 G N 0.428 109.316 108.800 0.148 0.000 2.352 56 G HA2 0.174 4.135 3.960 0.002 0.000 0.324 56 G HA3 0.174 4.135 3.960 0.002 0.000 0.324 56 G C -0.904 174.115 174.900 0.197 0.000 1.249 56 G CA -0.587 44.533 45.100 0.034 0.000 1.053 56 G HN 0.805 nan 8.290 nan 0.000 0.492 57 Y N -1.807 118.548 120.300 0.091 0.000 2.518 57 Y HA 0.045 4.596 4.550 0.002 0.000 0.022 57 Y C 1.129 177.018 175.900 -0.018 0.000 1.713 57 Y CA 1.831 60.001 58.100 0.117 0.000 1.411 57 Y CB -0.711 37.952 38.460 0.339 0.000 2.057 57 Y HN 1.530 nan 8.280 nan 0.000 0.256 58 R N 0.821 121.206 120.500 -0.193 0.000 4.750 58 R HA 0.065 4.406 4.340 0.002 0.000 0.036 58 R C 1.380 177.279 176.300 -0.668 0.000 0.797 58 R CA 0.963 56.761 56.100 -0.504 0.000 2.150 58 R CB -0.851 29.346 30.300 -0.173 0.000 1.192 58 R HN 0.771 nan 8.270 nan 0.000 0.453 59 N N 0.752 119.257 118.700 -0.326 0.000 2.487 59 N HA -0.410 4.331 4.740 0.002 0.000 0.158 59 N C 1.282 176.661 175.510 -0.220 0.000 0.280 59 N CA 3.233 56.137 53.050 -0.244 0.000 1.652 59 N CB -1.322 37.032 38.487 -0.221 0.000 1.266 59 N HN 0.488 nan 8.380 nan 0.000 0.411 60 I N 1.245 121.674 120.570 -0.235 0.000 4.792 60 I HA -0.447 3.724 4.170 0.002 0.000 0.050 60 I C 1.821 177.903 176.117 -0.057 0.000 0.633 60 I CA 3.532 64.774 61.300 -0.098 0.000 0.487 60 I CB -1.064 36.901 38.000 -0.057 0.000 0.488 60 I HN 0.753 nan 8.210 nan 0.000 0.159 61 E N -0.523 119.643 120.200 -0.056 0.000 2.290 61 E HA 0.098 4.449 4.350 0.002 0.000 0.199 61 E C 0.557 177.127 176.600 -0.050 0.000 0.912 61 E CA 0.706 57.085 56.400 -0.036 0.000 0.924 61 E CB -0.362 29.330 29.700 -0.012 0.000 0.901 61 E HN 0.686 nan 8.360 nan 0.000 0.487 62 D N 1.707 122.067 120.400 -0.066 0.000 2.662 62 D HA 0.062 4.703 4.640 0.002 0.000 0.228 62 D C -0.697 175.559 176.300 -0.075 0.000 1.090 62 D CA 0.320 54.281 54.000 -0.064 0.000 1.118 62 D CB -0.598 40.161 40.800 -0.068 0.000 1.129 62 D HN -0.002 nan 8.370 nan 0.000 0.472 63 I N 1.297 121.827 120.570 -0.066 0.000 2.371 63 I HA 0.173 4.344 4.170 0.002 0.000 0.282 63 I C 0.447 176.531 176.117 -0.056 0.000 1.031 63 I CA -0.036 61.221 61.300 -0.071 0.000 1.180 63 I CB 1.112 39.068 38.000 -0.073 0.000 1.336 63 I HN 0.212 nan 8.210 nan 0.000 0.467 64 L N 5.353 126.543 121.223 -0.055 0.000 3.298 64 L HA 0.470 4.812 4.340 0.002 0.000 0.296 64 L C 1.453 178.296 176.870 -0.046 0.000 1.237 64 L CA 0.267 55.081 54.840 -0.045 0.000 1.038 64 L CB 0.248 42.284 42.059 -0.038 0.000 1.423 64 L HN 0.751 nan 8.230 nan 0.000 0.605 65 A N 0.407 123.195 122.820 -0.055 0.000 1.693 65 A HA -0.307 4.014 4.320 0.002 0.000 0.227 65 A C 1.618 179.171 177.584 -0.050 0.000 0.457 65 A CA 2.093 54.098 52.037 -0.054 0.000 1.106 65 A CB -1.045 17.927 19.000 -0.046 0.000 1.453 65 A HN 0.274 nan 8.150 nan 0.000 0.714 66 K N 0.061 120.435 120.400 -0.043 0.000 2.358 66 K HA 0.302 4.623 4.320 0.002 0.000 0.200 66 K C 1.768 178.344 176.600 -0.039 0.000 1.030 66 K CA 0.913 57.177 56.287 -0.039 0.000 1.097 66 K CB -0.211 32.270 32.500 -0.032 0.000 0.862 66 K HN 0.732 nan 8.250 nan 0.000 0.534 67 G N 1.742 110.516 108.800 -0.043 0.000 2.462 67 G HA2 -0.209 3.752 3.960 0.002 0.000 0.220 67 G HA3 -0.209 3.752 3.960 0.002 0.000 0.220 67 G C 1.040 175.914 174.900 -0.044 0.000 1.121 67 G CA 0.805 45.880 45.100 -0.042 0.000 0.758 67 G HN 0.222 nan 8.290 nan 0.000 0.559 68 E N -0.472 119.697 120.200 -0.052 0.000 2.753 68 E HA 0.060 4.411 4.350 0.002 0.000 0.218 68 E C 0.415 176.983 176.600 -0.054 0.000 0.956 68 E CA 0.689 57.056 56.400 -0.055 0.000 1.244 68 E CB 0.022 29.681 29.700 -0.068 0.000 1.114 68 E HN 0.419 nan 8.360 nan 0.000 0.530 69 T N 0.312 114.836 114.554 -0.050 0.000 3.110 69 T HA -0.242 4.109 4.350 0.002 0.000 0.445 69 T C 0.310 174.979 174.700 -0.052 0.000 0.772 69 T CA -0.070 62.002 62.100 -0.046 0.000 2.271 69 T CB -1.563 67.282 68.868 -0.039 0.000 1.657 69 T HN 0.187 nan 8.240 nan 0.000 0.594 70 L N 1.578 122.765 121.223 -0.060 0.000 2.825 70 L HA 0.359 4.700 4.340 0.002 0.000 0.278 70 L C 0.430 177.268 176.870 -0.052 0.000 1.125 70 L CA 1.566 56.368 54.840 -0.064 0.000 1.023 70 L CB -0.462 41.551 42.059 -0.077 0.000 1.377 70 L HN 0.880 nan 8.230 nan 0.000 0.471 71 K N 2.290 122.660 120.400 -0.048 0.000 2.491 71 K HA 0.244 4.565 4.320 0.002 0.000 0.275 71 K C -0.965 175.611 176.600 -0.040 0.000 0.982 71 K CA -0.587 55.676 56.287 -0.041 0.000 0.794 71 K CB 0.659 33.137 32.500 -0.037 0.000 1.488 71 K HN 0.528 nan 8.250 nan 0.000 0.360 72 E N 0.487 120.665 120.200 -0.037 0.000 2.812 72 E HA 0.055 4.406 4.350 0.002 0.000 0.276 72 E C 0.517 177.092 176.600 -0.041 0.000 0.946 72 E CA 1.040 57.418 56.400 -0.037 0.000 0.971 72 E CB -0.378 29.303 29.700 -0.032 0.000 0.960 72 E HN 0.780 nan 8.360 nan 0.000 0.479 73 G N 2.626 111.401 108.800 -0.042 0.000 2.186 73 G HA2 -0.289 3.672 3.960 0.002 0.000 0.266 73 G HA3 -0.289 3.672 3.960 0.002 0.000 0.266 73 G C -0.247 174.609 174.900 -0.072 0.000 0.982 73 G CA 0.473 45.543 45.100 -0.050 0.000 0.670 73 G HN 0.741 nan 8.290 nan 0.000 0.533 74 D N 0.648 121.006 120.400 -0.069 0.000 2.264 74 D HA 0.486 5.127 4.640 0.002 0.000 0.249 74 D C 0.619 176.848 176.300 -0.119 0.000 1.070 74 D CA 0.324 54.268 54.000 -0.094 0.000 0.912 74 D CB 0.951 41.706 40.800 -0.074 0.000 1.193 74 D HN 0.636 nan 8.370 nan 0.000 0.427 75 K N -0.543 119.723 120.400 -0.223 0.000 2.541 75 K HA 0.581 4.903 4.320 0.002 0.000 0.250 75 K C -0.869 175.576 176.600 -0.259 0.000 0.950 75 K CA -0.910 55.146 56.287 -0.386 0.000 0.805 75 K CB 1.813 33.683 32.500 -1.051 0.000 1.166 75 K HN 0.202 nan 8.250 nan 0.000 0.430 76 V N -0.536 119.475 119.914 0.162 0.000 3.130 76 V HA 0.722 4.844 4.120 0.002 0.000 0.310 76 V C -1.388 175.022 176.094 0.527 0.000 1.158 76 V CA -0.981 61.464 62.300 0.243 0.000 1.029 76 V CB 1.272 33.084 31.823 -0.018 0.000 1.057 76 V HN 0.880 nan 8.190 nan 0.000 0.436 77 Y N 0.352 120.853 120.300 0.336 0.000 2.605 77 Y HA 0.999 5.550 4.550 0.002 0.000 0.343 77 Y C -0.445 175.561 175.900 0.176 0.000 1.036 77 Y CA -1.458 56.803 58.100 0.268 0.000 1.065 77 Y CB 1.703 40.262 38.460 0.165 0.000 1.288 77 Y HN 1.218 nan 8.280 nan 0.000 0.481 78 A N 2.931 126.052 122.820 0.502 0.000 2.353 78 A HA 0.452 4.773 4.320 0.002 0.000 0.299 78 A C -1.495 176.278 177.584 0.315 0.000 1.089 78 A CA -0.839 51.394 52.037 0.327 0.000 0.736 78 A CB 0.872 20.003 19.000 0.220 0.000 1.195 78 A HN 0.781 nan 8.150 nan 0.000 0.447 79 N N 2.033 120.902 118.700 0.281 0.000 2.455 79 N HA 0.115 4.856 4.740 0.002 0.000 0.280 79 N C -0.865 174.716 175.510 0.117 0.000 1.055 79 N CA -0.067 53.086 53.050 0.172 0.000 0.961 79 N CB 1.018 39.602 38.487 0.160 0.000 1.121 79 N HN 0.783 nan 8.380 nan 0.000 0.476 80 N N 2.691 121.444 118.700 0.088 0.000 2.699 80 N HA 0.096 4.837 4.740 0.002 0.000 0.232 80 N C -0.238 175.301 175.510 0.047 0.000 1.027 80 N CA -0.380 52.712 53.050 0.071 0.000 0.920 80 N CB 0.231 38.764 38.487 0.076 0.000 1.148 80 N HN 0.459 nan 8.380 nan 0.000 0.509 81 R N 2.949 123.475 120.500 0.043 0.000 3.591 81 R HA -0.237 4.104 4.340 0.002 0.000 0.268 81 R C 0.958 177.269 176.300 0.017 0.000 1.102 81 R CA 1.221 57.337 56.100 0.027 0.000 0.732 81 R CB -1.920 28.391 30.300 0.019 0.000 1.117 81 R HN 0.961 nan 8.270 nan 0.000 0.472 82 G N -1.589 107.223 108.800 0.020 0.000 2.257 82 G HA2 -0.420 3.541 3.960 0.002 0.000 0.267 82 G HA3 -0.420 3.541 3.960 0.002 0.000 0.267 82 G C 0.892 175.790 174.900 -0.005 0.000 0.984 82 G CA 0.655 45.757 45.100 0.004 0.000 0.626 82 G HN 0.409 nan 8.290 nan 0.000 0.540 83 K N 0.770 121.171 120.400 0.001 0.000 2.314 83 K HA 0.267 4.588 4.320 0.002 0.000 0.198 83 K C 1.351 177.955 176.600 0.006 0.000 1.045 83 K CA 1.054 57.339 56.287 -0.003 0.000 0.988 83 K CB 0.436 32.933 32.500 -0.005 0.000 0.783 83 K HN 0.696 nan 8.250 nan 0.000 0.484 84 G N 0.925 109.736 108.800 0.019 0.000 2.619 84 G HA2 0.583 4.544 3.960 0.002 0.000 0.296 84 G HA3 0.583 4.544 3.960 0.002 0.000 0.296 84 G C -1.886 173.037 174.900 0.038 0.000 1.334 84 G CA -0.437 44.682 45.100 0.031 0.000 0.934 84 G HN 0.024 nan 8.290 nan 0.000 0.476 85 L N 0.612 121.859 121.223 0.041 0.000 2.482 85 L HA 0.838 5.179 4.340 0.002 0.000 0.263 85 L C -1.480 175.445 176.870 0.092 0.000 0.957 85 L CA -0.907 53.965 54.840 0.053 0.000 0.836 85 L CB 1.996 44.042 42.059 -0.021 0.000 1.324 85 L HN 0.640 nan 8.230 nan 0.000 0.406 86 I N 4.872 125.540 120.570 0.163 0.000 2.534 86 I HA 0.543 4.714 4.170 0.002 0.000 0.288 86 I C -1.483 174.794 176.117 0.267 0.000 1.077 86 I CA -0.551 60.858 61.300 0.181 0.000 1.051 86 I CB 1.653 39.798 38.000 0.242 0.000 1.234 86 I HN 0.725 nan 8.210 nan 0.000 0.425 87 M N 7.046 126.740 119.600 0.156 0.000 2.436 87 M HA 0.510 4.992 4.480 0.002 0.000 0.331 87 M C -1.366 175.050 176.300 0.193 0.000 1.135 87 M CA -0.438 55.018 55.300 0.259 0.000 0.987 87 M CB 2.035 34.670 32.600 0.058 0.000 1.687 87 M HN 0.389 nan 8.290 nan 0.000 0.445 88 F N 1.954 122.083 119.950 0.300 0.000 2.594 88 F HA 0.770 5.298 4.527 0.002 0.000 0.335 88 F C -0.602 175.339 175.800 0.236 0.000 1.058 88 F CA -1.015 57.125 58.000 0.233 0.000 0.981 88 F CB 1.809 40.906 39.000 0.162 0.000 1.289 88 F HN 0.392 nan 8.300 nan 0.000 0.490 89 L N 2.925 124.344 121.223 0.326 0.000 2.666 89 L HA 0.496 4.837 4.340 0.002 0.000 0.258 89 L C -1.405 175.526 176.870 0.101 0.000 0.991 89 L CA -0.231 54.704 54.840 0.159 0.000 0.916 89 L CB 0.347 42.481 42.059 0.126 0.000 1.199 89 L HN 0.368 nan 8.230 nan 0.000 0.439 90 I N 3.274 123.884 120.570 0.067 0.000 2.752 90 I HA 0.542 4.713 4.170 0.002 0.000 0.287 90 I C 1.310 177.415 176.117 -0.020 0.000 1.188 90 I CA 0.973 62.284 61.300 0.018 0.000 1.427 90 I CB 0.668 38.666 38.000 -0.005 0.000 1.365 90 I HN 0.706 nan 8.210 nan 0.000 0.585 91 G N 3.808 112.579 108.800 -0.049 0.000 2.788 91 G HA2 0.458 4.419 3.960 0.002 0.000 0.293 91 G HA3 0.458 4.419 3.960 0.002 0.000 0.293 91 G C 0.305 175.168 174.900 -0.061 0.000 1.305 91 G CA -0.673 44.393 45.100 -0.057 0.000 1.005 91 G HN 0.543 nan 8.290 nan 0.000 0.496 92 K N -0.076 120.290 120.400 -0.056 0.000 1.988 92 K HA -0.098 4.223 4.320 0.002 0.000 0.221 92 K C 0.908 177.475 176.600 -0.054 0.000 1.053 92 K CA 1.398 57.656 56.287 -0.048 0.000 0.959 92 K CB -0.277 32.198 32.500 -0.043 0.000 0.728 92 K HN 0.558 nan 8.250 nan 0.000 0.447 93 E N 1.877 122.035 120.200 -0.070 0.000 2.461 93 E HA -0.023 4.329 4.350 0.002 0.000 0.263 93 E C -2.229 174.318 176.600 -0.088 0.000 1.143 93 E CA -1.180 55.172 56.400 -0.079 0.000 0.994 93 E CB -0.060 29.570 29.700 -0.116 0.000 0.973 93 E HN 0.187 nan 8.360 nan 0.000 0.457 94 P HA 0.017 nan 4.420 nan 0.000 0.276 94 P C 0.684 177.912 177.300 -0.120 0.000 1.244 94 P CA -0.399 62.687 63.100 -0.023 0.000 0.801 94 P CB 0.797 32.577 31.700 0.133 0.000 1.006 95 L N 1.775 122.927 121.223 -0.118 0.000 2.042 95 L HA -0.214 4.128 4.340 0.002 0.000 0.210 95 L C 2.638 179.411 176.870 -0.162 0.000 1.076 95 L CA 2.225 56.901 54.840 -0.272 0.000 0.749 95 L CB -2.486 39.518 42.059 -0.093 0.000 0.893 95 L HN 0.529 nan 8.230 nan 0.000 0.432 96 Y N 1.000 121.261 120.300 -0.066 0.000 2.348 96 Y HA -0.287 4.265 4.550 0.002 0.000 0.285 96 Y C 2.299 178.197 175.900 -0.003 0.000 1.173 96 Y CA 1.794 59.894 58.100 -0.001 0.000 1.263 96 Y CB -1.094 37.365 38.460 -0.001 0.000 0.974 96 Y HN 0.124 nan 8.280 nan 0.000 0.547 97 T N -0.079 114.095 114.554 -0.634 0.000 2.639 97 T HA 0.306 4.657 4.350 0.002 0.000 0.261 97 T C 1.007 175.520 174.700 -0.311 0.000 1.053 97 T CA 1.481 63.205 62.100 -0.628 0.000 1.158 97 T CB -0.852 67.763 68.868 -0.420 0.000 0.863 97 T HN 0.705 nan 8.240 nan 0.000 0.413 98 G N -0.609 108.031 108.800 -0.266 0.000 2.323 98 G HA2 0.476 4.437 3.960 0.002 0.000 0.291 98 G HA3 0.476 4.437 3.960 0.002 0.000 0.291 98 G C -2.120 172.649 174.900 -0.219 0.000 1.278 98 G CA -0.989 44.066 45.100 -0.074 0.000 0.860 98 G HN 0.164 nan 8.290 nan 0.000 0.504 99 F N -0.595 119.331 119.950 -0.041 0.000 2.664 99 F HA 0.735 5.263 4.527 0.002 0.000 0.317 99 F C -0.150 175.619 175.800 -0.053 0.000 1.108 99 F CA -0.941 57.040 58.000 -0.031 0.000 0.957 99 F CB 2.536 41.542 39.000 0.011 0.000 1.365 99 F HN 0.050 nan 8.300 nan 0.000 0.475 100 K N 2.898 123.392 120.400 0.155 0.000 2.592 100 K HA 0.481 4.802 4.320 0.002 0.000 0.212 100 K C -1.036 175.643 176.600 0.132 0.000 1.013 100 K CA -0.012 56.289 56.287 0.024 0.000 1.034 100 K CB 1.042 33.445 32.500 -0.162 0.000 1.292 100 K HN 0.510 nan 8.250 nan 0.000 0.521 101 I N 2.771 123.450 120.570 0.181 0.000 2.499 101 I HA 0.381 4.552 4.170 0.002 0.000 0.296 101 I C 0.140 176.308 176.117 0.084 0.000 0.992 101 I CA -0.905 60.460 61.300 0.107 0.000 1.297 101 I CB 1.010 39.037 38.000 0.045 0.000 1.410 101 I HN 0.162 nan 8.210 nan 0.000 0.507 102 L N 4.687 125.895 121.223 -0.025 0.000 2.372 102 L HA 0.610 4.952 4.340 0.002 0.000 0.274 102 L C 0.044 176.820 176.870 -0.157 0.000 0.988 102 L CA -0.399 54.350 54.840 -0.151 0.000 0.833 102 L CB 1.834 43.765 42.059 -0.214 0.000 1.236 102 L HN 0.726 nan 8.230 nan 0.000 0.410 103 G N 2.181 110.872 108.800 -0.181 0.000 2.453 103 G HA2 0.884 4.846 3.960 0.002 0.000 0.323 103 G HA3 0.884 4.846 3.960 0.002 0.000 0.323 103 G C -1.368 173.453 174.900 -0.133 0.000 1.198 103 G CA -0.413 44.601 45.100 -0.144 0.000 0.959 103 G HN 0.767 nan 8.290 nan 0.000 0.482 104 A N 0.802 123.568 122.820 -0.091 0.000 2.590 104 A HA 0.649 4.970 4.320 0.002 0.000 0.296 104 A C -0.992 176.564 177.584 -0.047 0.000 1.050 104 A CA -0.831 51.152 52.037 -0.090 0.000 0.697 104 A CB 0.725 19.658 19.000 -0.112 0.000 1.277 104 A HN 1.701 nan 8.150 nan 0.000 0.411 105 H N -0.236 118.813 119.070 -0.036 0.000 2.467 105 H HA 0.693 5.250 4.556 0.002 0.000 0.331 105 H C 0.482 175.798 175.328 -0.020 0.000 1.120 105 H CA -0.333 55.699 56.048 -0.027 0.000 1.270 105 H CB 0.608 30.356 29.762 -0.023 0.000 1.466 105 H HN 0.670 nan 8.280 nan 0.000 0.504 106 I N -1.115 119.501 120.570 0.077 0.000 3.860 106 I HA 0.144 4.315 4.170 0.002 0.000 0.319 106 I C -0.299 175.871 176.117 0.088 0.000 1.279 106 I CA -0.508 60.801 61.300 0.015 0.000 1.220 106 I CB -0.106 37.885 38.000 -0.015 0.000 1.027 106 I HN 0.492 nan 8.210 nan 0.000 0.428 107 D N 1.646 122.176 120.400 0.217 0.000 2.329 107 D HA 0.381 5.023 4.640 0.002 0.000 0.246 107 D C -0.404 176.023 176.300 0.212 0.000 1.111 107 D CA -0.185 53.931 54.000 0.192 0.000 0.941 107 D CB 1.717 42.640 40.800 0.204 0.000 1.169 107 D HN 0.066 nan 8.370 nan 0.000 0.441 108 S N -0.118 115.677 115.700 0.158 0.000 2.541 108 S HA 0.467 4.939 4.470 0.002 0.000 0.271 108 S C -2.756 171.908 174.600 0.106 0.000 1.133 108 S CA -1.068 57.158 58.200 0.044 0.000 0.876 108 S CB 2.108 65.217 63.200 -0.152 0.000 1.105 108 S HN 0.463 nan 8.310 nan 0.000 0.470 109 P HA 0.278 nan 4.420 nan 0.000 0.265 109 P C -0.752 176.659 177.300 0.185 0.000 1.187 109 P CA -0.000 63.047 63.100 -0.089 0.000 0.766 109 P CB 0.220 31.710 31.700 -0.349 0.000 0.820 110 R N 1.333 121.875 120.500 0.071 0.000 2.780 110 R HA 0.558 4.899 4.340 0.002 0.000 0.280 110 R C -1.152 175.017 176.300 -0.219 0.000 1.016 110 R CA -0.989 55.059 56.100 -0.086 0.000 0.854 110 R CB -0.096 30.334 30.300 0.217 0.000 1.293 110 R HN 0.188 nan 8.270 nan 0.000 0.483 111 L N 0.659 121.720 121.223 -0.270 0.000 2.375 111 L HA 0.726 5.067 4.340 0.002 0.000 0.268 111 L C -0.836 176.021 176.870 -0.022 0.000 1.058 111 L CA -0.746 54.023 54.840 -0.120 0.000 0.803 111 L CB 1.299 43.305 42.059 -0.088 0.000 1.212 111 L HN 0.878 nan 8.230 nan 0.000 0.451 112 D N 0.825 121.228 120.400 0.004 0.000 2.726 112 D HA 0.239 4.881 4.640 0.002 0.000 0.203 112 D C -0.682 175.611 176.300 -0.011 0.000 1.297 112 D CA -0.626 53.364 54.000 -0.017 0.000 0.863 112 D CB 0.487 41.253 40.800 -0.057 0.000 1.669 112 D HN 0.297 nan 8.370 nan 0.000 0.561 113 L N 1.252 122.453 121.223 -0.036 0.000 2.667 113 L HA -0.087 4.254 4.340 0.002 0.000 0.296 113 L C 1.459 178.300 176.870 -0.049 0.000 1.252 113 L CA 0.396 55.201 54.840 -0.059 0.000 0.891 113 L CB -0.086 41.906 42.059 -0.112 0.000 1.141 113 L HN 0.293 nan 8.230 nan 0.000 0.501 114 K N 2.100 122.473 120.400 -0.045 0.000 2.462 114 K HA 0.044 4.365 4.320 0.002 0.000 0.257 114 K C 1.110 177.680 176.600 -0.050 0.000 1.062 114 K CA -0.624 55.639 56.287 -0.040 0.000 0.923 114 K CB 0.245 32.734 32.500 -0.018 0.000 1.210 114 K HN 0.552 nan 8.250 nan 0.000 0.502 115 Q N 0.655 120.434 119.800 -0.035 0.000 2.172 115 Q HA -0.054 4.288 4.340 0.002 0.000 0.200 115 Q C -0.053 175.954 176.000 0.012 0.000 0.964 115 Q CA 1.109 56.910 55.803 -0.004 0.000 0.855 115 Q CB 0.094 28.827 28.738 -0.008 0.000 0.918 115 Q HN 0.423 nan 8.270 nan 0.000 0.444 116 N N 0.482 119.165 118.700 -0.029 0.000 2.723 116 N HA 0.133 4.875 4.740 0.002 0.000 0.290 116 N C -2.047 173.408 175.510 -0.092 0.000 1.882 116 N CA -0.796 52.232 53.050 -0.037 0.000 0.851 116 N CB 1.243 39.731 38.487 0.002 0.000 1.234 116 N HN 0.097 nan 8.380 nan 0.000 0.491 117 P HA -0.103 nan 4.420 nan 0.000 0.217 117 P C 0.664 177.884 177.300 -0.134 0.000 1.150 117 P CA 0.395 63.373 63.100 -0.204 0.000 0.832 117 P CB 0.756 32.236 31.700 -0.367 0.000 0.787 118 L N 1.400 122.447 121.223 -0.293 0.000 2.361 118 L HA 0.228 4.569 4.340 0.002 0.000 0.278 118 L C -0.321 176.580 176.870 0.052 0.000 1.113 118 L CA -0.544 54.204 54.840 -0.155 0.000 0.849 118 L CB -0.760 41.208 42.059 -0.152 0.000 1.155 118 L HN 0.067 nan 8.230 nan 0.000 0.452 119 Y N 2.072 122.340 120.300 -0.053 0.000 2.656 119 Y HA 0.626 5.178 4.550 0.002 0.000 0.334 119 Y C -1.345 174.554 175.900 -0.001 0.000 1.179 119 Y CA -1.233 56.856 58.100 -0.019 0.000 1.050 119 Y CB 1.057 39.502 38.460 -0.025 0.000 1.308 119 Y HN 0.607 nan 8.280 nan 0.000 0.456 120 E N 2.206 122.436 120.200 0.050 0.000 2.216 120 E HA 0.213 4.564 4.350 0.002 0.000 0.260 120 E C -2.007 174.657 176.600 0.107 0.000 0.880 120 E CA -0.628 55.748 56.400 -0.039 0.000 0.765 120 E CB 1.279 30.984 29.700 0.009 0.000 1.174 120 E HN 0.768 nan 8.360 nan 0.000 0.417 121 D N 3.703 124.146 120.400 0.070 0.000 2.481 121 D HA 0.147 4.788 4.640 0.002 0.000 0.246 121 D C -1.136 175.206 176.300 0.070 0.000 1.109 121 D CA -0.203 53.884 54.000 0.146 0.000 0.845 121 D CB 1.217 42.189 40.800 0.286 0.000 1.160 121 D HN 0.534 nan 8.370 nan 0.000 0.534 122 T N 4.653 119.242 114.554 0.057 0.000 2.851 122 T HA -0.164 4.187 4.350 0.002 0.000 0.470 122 T C 0.340 175.055 174.700 0.025 0.000 0.782 122 T CA 0.811 62.934 62.100 0.038 0.000 2.467 122 T CB -0.777 68.114 68.868 0.038 0.000 1.668 122 T HN 0.762 nan 8.240 nan 0.000 0.572 123 D N -1.375 119.039 120.400 0.022 0.000 4.508 123 D HA -0.265 4.376 4.640 0.002 0.000 0.178 123 D C 1.094 177.397 176.300 0.005 0.000 0.644 123 D CA 1.829 55.839 54.000 0.015 0.000 1.244 123 D CB -1.333 39.475 40.800 0.014 0.000 0.727 123 D HN 0.859 nan 8.370 nan 0.000 0.495 124 L N 0.049 121.271 121.223 -0.002 0.000 2.517 124 L HA 0.382 4.723 4.340 0.002 0.000 0.294 124 L C 0.450 177.284 176.870 -0.059 0.000 1.264 124 L CA 0.250 55.079 54.840 -0.019 0.000 0.839 124 L CB -0.018 42.032 42.059 -0.014 0.000 1.098 124 L HN 0.412 nan 8.230 nan 0.000 0.525 125 A N 2.809 125.576 122.820 -0.088 0.000 2.304 125 A HA 0.747 5.068 4.320 0.002 0.000 0.314 125 A C -0.239 177.183 177.584 -0.270 0.000 1.187 125 A CA -0.722 51.200 52.037 -0.192 0.000 0.810 125 A CB 1.274 20.200 19.000 -0.123 0.000 1.183 125 A HN 0.754 nan 8.150 nan 0.000 0.487 126 M N 0.826 120.083 119.600 -0.572 0.000 2.278 126 M HA 0.649 5.130 4.480 0.002 0.000 0.227 126 M C -0.795 175.224 176.300 -0.468 0.000 1.138 126 M CA -0.536 54.462 55.300 -0.502 0.000 1.014 126 M CB 0.562 32.874 32.600 -0.480 0.000 1.289 126 M HN 0.501 nan 8.290 nan 0.000 0.567 127 L N 1.059 122.170 121.223 -0.188 0.000 2.555 127 L HA 0.343 4.684 4.340 0.002 0.000 0.264 127 L C -0.999 175.917 176.870 0.076 0.000 0.972 127 L CA -0.298 54.496 54.840 -0.078 0.000 0.876 127 L CB 1.347 43.327 42.059 -0.131 0.000 1.216 127 L HN 0.500 nan 8.230 nan 0.000 0.415 128 E N 1.841 122.147 120.200 0.177 0.000 2.437 128 E HA 0.318 4.669 4.350 0.002 0.000 0.263 128 E C 0.126 176.753 176.600 0.045 0.000 1.030 128 E CA 0.318 56.790 56.400 0.121 0.000 0.934 128 E CB 0.736 30.470 29.700 0.055 0.000 0.943 128 E HN 0.665 nan 8.360 nan 0.000 0.444 129 T N -0.960 113.631 114.554 0.062 0.000 2.716 129 T HA 0.449 4.800 4.350 0.002 0.000 0.286 129 T C -0.586 174.197 174.700 0.138 0.000 1.052 129 T CA -0.810 61.332 62.100 0.070 0.000 1.024 129 T CB 2.087 70.992 68.868 0.061 0.000 1.349 129 T HN 0.530 nan 8.240 nan 0.000 0.525 130 H N 1.008 120.093 119.070 0.025 0.000 3.402 130 H HA 0.188 4.746 4.556 0.003 0.000 0.377 130 H C -1.299 174.032 175.328 0.005 0.000 1.563 130 H CA -0.853 55.213 56.048 0.029 0.000 1.661 130 H CB -0.014 29.727 29.762 -0.036 0.000 2.223 130 H HN 0.818 nan 8.280 nan 0.000 0.569 131 Y N 3.239 123.523 120.300 -0.026 0.000 2.890 131 Y HA 0.225 4.776 4.550 0.002 0.000 0.341 131 Y C -1.107 174.848 175.900 0.091 0.000 1.269 131 Y CA -0.218 57.847 58.100 -0.058 0.000 1.517 131 Y CB -0.019 38.339 38.460 -0.170 0.000 1.314 131 Y HN 0.473 nan 8.280 nan 0.000 0.622 132 Y N 2.758 122.962 120.300 -0.160 0.000 2.442 132 Y HA 0.567 5.119 4.550 0.003 0.000 0.344 132 Y C 0.585 176.392 175.900 -0.154 0.000 0.976 132 Y CA -0.704 57.280 58.100 -0.192 0.000 1.040 132 Y CB 1.939 40.322 38.460 -0.129 0.000 1.228 132 Y HN 1.147 nan 8.280 nan 0.000 0.451 133 G N 2.333 110.591 108.800 -0.903 0.000 2.234 133 G HA2 0.030 3.991 3.960 0.002 0.000 0.235 133 G HA3 0.030 3.991 3.960 0.002 0.000 0.235 133 G C 0.703 175.383 174.900 -0.367 0.000 0.997 133 G CA 0.176 44.790 45.100 -0.810 0.000 0.623 133 G HN 2.187 nan 8.290 nan 0.000 0.514 134 G N -0.349 108.364 108.800 -0.144 0.000 2.756 134 G HA2 0.109 4.070 3.960 0.002 0.000 0.272 134 G HA3 0.109 4.070 3.960 0.002 0.000 0.272 134 G C 0.606 175.482 174.900 -0.040 0.000 1.128 134 G CA 0.373 45.488 45.100 0.025 0.000 1.145 134 G HN 1.908 nan 8.290 nan 0.000 0.545 135 I N -1.924 118.561 120.570 -0.141 0.000 3.428 135 I HA 0.375 4.546 4.170 0.002 0.000 0.286 135 I C 2.055 177.971 176.117 -0.335 0.000 1.287 135 I CA 0.284 61.464 61.300 -0.201 0.000 1.396 135 I CB -0.187 37.563 38.000 -0.416 0.000 1.062 135 I HN 0.247 nan 8.210 nan 0.000 0.471 136 K N 1.514 121.610 120.400 -0.506 0.000 4.460 136 K HA -0.309 4.012 4.320 0.002 0.000 0.286 136 K C 0.535 176.749 176.600 -0.644 0.000 0.773 136 K CA 2.364 58.313 56.287 -0.564 0.000 1.065 136 K CB -1.310 31.073 32.500 -0.195 0.000 1.517 136 K HN 0.575 nan 8.250 nan 0.000 0.679 137 K N 1.161 121.370 120.400 -0.318 0.000 2.228 137 K HA 0.024 4.345 4.320 0.002 0.000 0.284 137 K C -0.242 176.289 176.600 -0.115 0.000 1.088 137 K CA 0.033 56.242 56.287 -0.131 0.000 0.941 137 K CB -0.147 32.343 32.500 -0.017 0.000 1.158 137 K HN 0.229 nan 8.250 nan 0.000 0.438 138 Y N 1.273 121.561 120.300 -0.020 0.000 2.544 138 Y HA -0.041 4.510 4.550 0.001 0.000 0.356 138 Y C 0.566 176.546 175.900 0.133 0.000 1.173 138 Y CA -0.082 58.017 58.100 -0.003 0.000 1.318 138 Y CB -0.189 38.201 38.460 -0.116 0.000 1.207 138 Y HN 0.409 nan 8.280 nan 0.000 0.490 139 Q N -0.894 119.066 119.800 0.266 0.000 3.179 139 Q HA 0.029 4.371 4.340 0.002 0.000 0.328 139 Q C -0.213 175.937 176.000 0.250 0.000 1.336 139 Q CA 0.157 56.085 55.803 0.208 0.000 0.939 139 Q CB -0.631 28.181 28.738 0.124 0.000 1.658 139 Q HN 0.542 nan 8.270 nan 0.000 0.486 140 W N -0.496 120.847 121.300 0.072 0.000 2.991 140 W HA 0.196 4.857 4.660 0.001 0.000 0.391 140 W C 0.761 177.327 176.519 0.078 0.000 1.054 140 W CA -0.346 57.042 57.345 0.073 0.000 1.856 140 W CB 0.397 29.895 29.460 0.064 0.000 1.132 140 W HN 0.172 nan 8.180 nan 0.000 0.601 141 V N -2.273 117.787 119.914 0.242 0.000 2.987 141 V HA 0.018 4.139 4.120 0.002 0.000 0.130 141 V C 1.878 178.045 176.094 0.121 0.000 0.992 141 V CA 1.348 63.751 62.300 0.171 0.000 1.418 141 V CB -1.565 30.335 31.823 0.127 0.000 0.961 141 V HN 0.040 nan 8.190 nan 0.000 0.398 142 T N 2.184 116.791 114.554 0.088 0.000 2.850 142 T HA -0.250 4.101 4.350 0.002 0.000 0.232 142 T C 0.883 175.621 174.700 0.063 0.000 1.186 142 T CA 2.551 64.690 62.100 0.065 0.000 1.104 142 T CB -1.213 67.683 68.868 0.047 0.000 0.792 142 T HN 0.896 nan 8.240 nan 0.000 0.505 143 L N 1.823 123.082 121.223 0.061 0.000 2.506 143 L HA 0.299 4.640 4.340 0.002 0.000 0.281 143 L C -2.795 174.123 176.870 0.080 0.000 1.228 143 L CA -1.742 53.137 54.840 0.065 0.000 0.850 143 L CB -1.120 40.986 42.059 0.079 0.000 1.110 143 L HN -0.027 nan 8.230 nan 0.000 0.496 144 P HA 0.283 nan 4.420 nan 0.000 0.267 144 P C -0.708 176.655 177.300 0.104 0.000 1.205 144 P CA -0.053 63.103 63.100 0.092 0.000 0.765 144 P CB 0.769 32.518 31.700 0.082 0.000 0.828 145 L N 2.859 124.166 121.223 0.140 0.000 2.319 145 L HA 0.806 5.147 4.340 0.002 0.000 0.267 145 L C 0.263 177.277 176.870 0.239 0.000 1.011 145 L CA -0.775 54.158 54.840 0.155 0.000 0.818 145 L CB 1.363 43.541 42.059 0.197 0.000 1.316 145 L HN 0.338 nan 8.230 nan 0.000 0.432 146 A N 1.945 124.882 122.820 0.194 0.000 2.413 146 A HA 0.878 5.199 4.320 0.002 0.000 0.307 146 A C -0.934 176.782 177.584 0.220 0.000 1.087 146 A CA -0.483 51.708 52.037 0.257 0.000 0.750 146 A CB 1.025 20.169 19.000 0.240 0.000 1.296 146 A HN 0.559 nan 8.150 nan 0.000 0.423 147 I N 1.598 122.255 120.570 0.145 0.000 2.377 147 I HA 0.467 4.639 4.170 0.002 0.000 0.293 147 I C -0.069 176.076 176.117 0.047 0.000 0.987 147 I CA -0.323 61.000 61.300 0.039 0.000 1.185 147 I CB 1.407 39.301 38.000 -0.176 0.000 1.341 147 I HN 0.778 nan 8.210 nan 0.000 0.455 148 H N 2.693 121.736 119.070 -0.045 0.000 3.436 148 H HA 0.870 5.427 4.556 0.002 0.000 0.312 148 H C 0.401 175.700 175.328 -0.049 0.000 1.675 148 H CA 0.052 56.080 56.048 -0.033 0.000 1.361 148 H CB 1.118 30.865 29.762 -0.025 0.000 1.731 148 H HN 0.793 nan 8.280 nan 0.000 0.732 149 G N -0.988 107.879 108.800 0.112 0.000 2.548 149 G HA2 0.114 4.075 3.960 0.002 0.000 0.208 149 G HA3 0.114 4.075 3.960 0.002 0.000 0.208 149 G C -1.345 173.542 174.900 -0.022 0.000 1.308 149 G CA -0.273 44.839 45.100 0.020 0.000 0.924 149 G HN 0.950 nan 8.290 nan 0.000 0.540 150 V N -0.267 119.619 119.914 -0.046 0.000 3.012 150 V HA 0.781 4.902 4.120 0.002 0.000 0.307 150 V C -0.700 175.341 176.094 -0.089 0.000 1.166 150 V CA -0.808 61.452 62.300 -0.066 0.000 0.974 150 V CB 1.841 33.639 31.823 -0.042 0.000 1.040 150 V HN 1.056 nan 8.190 nan 0.000 0.428 151 I N 5.238 125.733 120.570 -0.125 0.000 2.474 151 I HA 0.568 4.740 4.170 0.002 0.000 0.294 151 I C -0.794 175.257 176.117 -0.110 0.000 1.005 151 I CA -1.071 60.142 61.300 -0.146 0.000 1.113 151 I CB 2.104 39.950 38.000 -0.257 0.000 1.289 151 I HN 0.320 nan 8.210 nan 0.000 0.436 152 V N 6.149 126.008 119.914 -0.090 0.000 2.347 152 V HA 0.305 4.426 4.120 0.002 0.000 0.280 152 V C 0.337 176.390 176.094 -0.068 0.000 1.021 152 V CA -0.989 61.272 62.300 -0.065 0.000 0.847 152 V CB 1.188 32.984 31.823 -0.045 0.000 0.990 152 V HN 0.601 nan 8.190 nan 0.000 0.444 153 K N 3.100 123.465 120.400 -0.058 0.000 2.230 153 K HA 0.123 4.445 4.320 0.002 0.000 0.253 153 K C 1.250 177.827 176.600 -0.038 0.000 1.008 153 K CA -0.237 56.018 56.287 -0.053 0.000 0.910 153 K CB 0.987 33.465 32.500 -0.038 0.000 0.994 153 K HN 0.532 nan 8.250 nan 0.000 0.495 154 K N 1.419 121.798 120.400 -0.034 0.000 2.147 154 K HA -0.188 4.133 4.320 0.002 0.000 0.205 154 K C 0.964 177.553 176.600 -0.018 0.000 1.049 154 K CA 2.070 58.343 56.287 -0.023 0.000 0.936 154 K CB 0.013 32.502 32.500 -0.019 0.000 0.722 154 K HN 0.597 nan 8.250 nan 0.000 0.446 155 D N -1.474 118.916 120.400 -0.017 0.000 2.348 155 D HA -0.040 4.602 4.640 0.002 0.000 0.216 155 D C 1.135 177.428 176.300 -0.012 0.000 0.970 155 D CA 1.122 55.115 54.000 -0.012 0.000 0.889 155 D CB 0.056 40.850 40.800 -0.010 0.000 0.912 155 D HN 0.396 nan 8.370 nan 0.000 0.524 156 G N -0.999 107.791 108.800 -0.016 0.000 2.184 156 G HA2 -0.224 3.737 3.960 0.002 0.000 0.206 156 G HA3 -0.224 3.737 3.960 0.002 0.000 0.206 156 G C 0.274 175.165 174.900 -0.014 0.000 0.995 156 G CA 0.083 45.174 45.100 -0.014 0.000 0.651 156 G HN 0.419 nan 8.290 nan 0.000 0.511 157 T N 1.628 116.173 114.554 -0.015 0.000 2.817 157 T HA 0.443 4.794 4.350 0.002 0.000 0.295 157 T C 0.772 175.462 174.700 -0.017 0.000 0.958 157 T CA 0.361 62.455 62.100 -0.011 0.000 1.157 157 T CB 1.055 69.918 68.868 -0.008 0.000 0.898 157 T HN 0.293 nan 8.240 nan 0.000 0.536 158 I N 4.674 125.237 120.570 -0.011 0.000 2.301 158 I HA 0.243 4.414 4.170 0.002 0.000 0.292 158 I C 0.415 176.528 176.117 -0.007 0.000 1.046 158 I CA -0.708 60.582 61.300 -0.016 0.000 1.282 158 I CB 0.829 38.823 38.000 -0.011 0.000 1.409 158 I HN 0.391 nan 8.210 nan 0.000 0.484 159 V N 4.585 124.488 119.914 -0.019 0.000 2.427 159 V HA 0.518 4.640 4.120 0.002 0.000 0.286 159 V C -0.189 175.898 176.094 -0.011 0.000 1.034 159 V CA -0.709 61.598 62.300 0.011 0.000 0.893 159 V CB 1.433 33.270 31.823 0.024 0.000 0.982 159 V HN 0.572 nan 8.190 nan 0.000 0.452 160 N N 3.487 122.209 118.700 0.036 0.000 2.438 160 N HA 0.575 5.316 4.740 0.002 0.000 0.282 160 N C -0.764 174.774 175.510 0.047 0.000 1.037 160 N CA -0.275 52.786 53.050 0.019 0.000 0.942 160 N CB 2.039 40.542 38.487 0.027 0.000 1.136 160 N HN 0.665 nan 8.380 nan 0.000 0.481 161 V N 1.093 120.987 119.914 -0.034 0.000 2.495 161 V HA 0.422 4.543 4.120 0.002 0.000 0.298 161 V C -0.176 175.872 176.094 -0.077 0.000 1.031 161 V CA -0.690 61.584 62.300 -0.043 0.000 0.871 161 V CB 1.750 33.455 31.823 -0.198 0.000 0.988 161 V HN 0.831 nan 8.190 nan 0.000 0.432 162 C N 5.918 125.176 119.300 -0.069 0.000 3.309 162 C HA 0.595 5.056 4.460 0.002 0.000 0.335 162 C C -0.803 174.113 174.990 -0.123 0.000 1.018 162 C CA -0.217 58.646 59.018 -0.258 0.000 1.326 162 C CB -0.368 27.223 27.740 -0.248 0.000 1.752 162 C HN 0.685 nan 8.230 nan 0.000 0.567 163 V N 4.278 124.158 119.914 -0.056 0.000 2.513 163 V HA 0.870 4.992 4.120 0.002 0.000 0.299 163 V C 1.111 177.298 176.094 0.156 0.000 1.035 163 V CA 0.818 63.181 62.300 0.104 0.000 0.889 163 V CB 1.467 33.446 31.823 0.261 0.000 0.988 163 V HN 1.221 nan 8.190 nan 0.000 0.440 164 G N 3.012 111.891 108.800 0.133 0.000 2.179 164 G HA2 -0.168 3.793 3.960 0.002 0.000 0.220 164 G HA3 -0.168 3.793 3.960 0.002 0.000 0.220 164 G C 0.558 175.512 174.900 0.090 0.000 0.990 164 G CA 0.237 45.415 45.100 0.129 0.000 0.646 164 G HN 0.586 nan 8.290 nan 0.000 0.517 165 E N 0.727 120.962 120.200 0.057 0.000 2.099 165 E HA 0.071 4.422 4.350 0.002 0.000 0.191 165 E C 0.704 177.328 176.600 0.041 0.000 0.962 165 E CA 0.263 56.697 56.400 0.057 0.000 0.826 165 E CB -0.065 29.659 29.700 0.041 0.000 0.788 165 E HN 0.546 nan 8.360 nan 0.000 0.461 166 D N 2.019 122.434 120.400 0.025 0.000 2.399 166 D HA -0.034 4.608 4.640 0.002 0.000 0.241 166 D C 0.500 176.813 176.300 0.021 0.000 1.133 166 D CA 0.130 54.142 54.000 0.020 0.000 0.890 166 D CB 0.774 41.581 40.800 0.012 0.000 1.201 166 D HN -0.027 nan 8.370 nan 0.000 0.432 167 D N 0.955 121.367 120.400 0.020 0.000 2.389 167 D HA -0.113 4.528 4.640 0.002 0.000 0.221 167 D C 0.717 177.022 176.300 0.008 0.000 0.974 167 D CA 0.782 54.792 54.000 0.017 0.000 0.923 167 D CB 0.266 41.078 40.800 0.018 0.000 0.892 167 D HN 0.315 nan 8.370 nan 0.000 0.518 168 N N 0.524 119.227 118.700 0.005 0.000 2.184 168 N HA -0.005 4.736 4.740 0.002 0.000 0.206 168 N C -0.153 175.354 175.510 -0.006 0.000 1.151 168 N CA -0.050 52.999 53.050 -0.002 0.000 0.878 168 N CB 1.057 39.543 38.487 -0.002 0.000 1.014 168 N HN 0.115 nan 8.380 nan 0.000 0.512 169 D N 2.178 122.578 120.400 0.001 0.000 2.304 169 D HA 0.218 4.860 4.640 0.002 0.000 0.247 169 D C -1.779 174.506 176.300 -0.026 0.000 1.089 169 D CA -0.957 53.045 54.000 0.004 0.000 0.910 169 D CB 1.437 42.255 40.800 0.030 0.000 1.199 169 D HN 0.099 nan 8.370 nan 0.000 0.426 170 P HA 0.128 nan 4.420 nan 0.000 0.274 170 P C -0.378 176.766 177.300 -0.260 0.000 1.256 170 P CA -0.405 62.588 63.100 -0.177 0.000 0.795 170 P CB 0.879 32.441 31.700 -0.231 0.000 1.038 171 V N -3.084 116.590 119.914 -0.399 0.000 3.158 171 V HA 0.751 4.873 4.120 0.002 0.000 0.315 171 V C -0.622 175.040 176.094 -0.721 0.000 1.148 171 V CA -0.804 61.297 62.300 -0.333 0.000 1.042 171 V CB 1.359 33.130 31.823 -0.088 0.000 1.101 171 V HN 0.389 nan 8.190 nan 0.000 0.448 172 F N -0.858 119.117 119.950 0.041 0.000 2.675 172 F HA 1.024 5.552 4.527 0.002 0.000 0.324 172 F C 0.616 176.447 175.800 0.053 0.000 1.106 172 F CA 0.002 58.027 58.000 0.042 0.000 0.970 172 F CB 2.159 41.185 39.000 0.044 0.000 1.385 172 F HN 1.092 nan 8.300 nan 0.000 0.489 173 G N -0.397 108.561 108.800 0.263 0.000 2.356 173 G HA2 0.493 4.455 3.960 0.002 0.000 0.294 173 G HA3 0.493 4.455 3.960 0.002 0.000 0.294 173 G C -2.553 172.440 174.900 0.155 0.000 1.423 173 G CA -0.732 44.477 45.100 0.182 0.000 0.806 173 G HN 0.496 nan 8.290 nan 0.000 0.527 174 V N 1.241 121.243 119.914 0.146 0.000 2.427 174 V HA 0.637 4.758 4.120 0.002 0.000 0.286 174 V C 0.889 177.042 176.094 0.099 0.000 1.034 174 V CA -0.167 62.208 62.300 0.125 0.000 0.893 174 V CB 1.216 33.127 31.823 0.146 0.000 0.982 174 V HN 1.157 nan 8.190 nan 0.000 0.452 175 S N 2.811 118.559 115.700 0.078 0.000 2.669 175 S HA 0.665 5.136 4.470 0.002 0.000 0.270 175 S C -0.714 173.919 174.600 0.055 0.000 1.225 175 S CA -0.571 57.666 58.200 0.062 0.000 0.991 175 S CB 1.698 64.929 63.200 0.052 0.000 0.987 175 S HN 0.819 nan 8.310 nan 0.000 0.552 176 D N -0.535 119.892 120.400 0.045 0.000 2.931 176 D HA 0.317 4.958 4.640 0.002 0.000 0.215 176 D C -0.350 175.968 176.300 0.029 0.000 1.297 176 D CA -0.611 53.410 54.000 0.036 0.000 0.892 176 D CB 0.843 41.667 40.800 0.040 0.000 1.642 176 D HN 0.662 nan 8.370 nan 0.000 0.560 177 I N 2.488 123.073 120.570 0.024 0.000 3.017 177 I HA -0.033 4.138 4.170 0.002 0.000 0.310 177 I C 1.053 177.182 176.117 0.019 0.000 1.220 177 I CA -0.112 61.202 61.300 0.025 0.000 1.450 177 I CB -0.191 37.821 38.000 0.020 0.000 1.317 177 I HN 0.342 nan 8.210 nan 0.000 0.570 178 L N 5.078 126.320 121.223 0.032 0.000 2.467 178 L HA 0.185 4.526 4.340 0.002 0.000 0.270 178 L C 1.495 178.345 176.870 -0.033 0.000 1.205 178 L CA -0.880 53.970 54.840 0.017 0.000 0.828 178 L CB 0.706 42.827 42.059 0.102 0.000 1.101 178 L HN 0.667 nan 8.230 nan 0.000 0.479 179 V N -0.965 118.863 119.914 -0.142 0.000 2.568 179 V HA -0.259 3.863 4.120 0.002 0.000 0.253 179 V C 2.243 178.247 176.094 -0.150 0.000 1.072 179 V CA 1.727 63.926 62.300 -0.169 0.000 1.084 179 V CB -1.487 30.194 31.823 -0.238 0.000 0.676 179 V HN 0.975 nan 8.190 nan 0.000 0.469 180 H N 0.324 119.400 119.070 0.010 0.000 2.422 180 H HA 0.015 4.572 4.556 0.002 0.000 0.298 180 H C 1.546 176.879 175.328 0.008 0.000 1.098 180 H CA 2.019 58.072 56.048 0.008 0.000 1.315 180 H CB 0.094 29.860 29.762 0.008 0.000 1.382 180 H HN 0.463 nan 8.280 nan 0.000 0.523 181 L N -0.548 120.740 121.223 0.109 0.000 3.069 181 L HA 0.305 4.646 4.340 0.002 0.000 0.271 181 L C 1.779 178.669 176.870 0.034 0.000 1.201 181 L CA 0.168 55.048 54.840 0.065 0.000 1.015 181 L CB 0.427 42.523 42.059 0.062 0.000 1.371 181 L HN 0.038 nan 8.230 nan 0.000 0.574 182 A N -1.248 121.584 122.820 0.019 0.000 2.259 182 A HA 0.026 4.347 4.320 0.002 0.000 0.208 182 A C 2.279 179.867 177.584 0.006 0.000 1.201 182 A CA 0.988 53.029 52.037 0.006 0.000 0.824 182 A CB -0.265 18.731 19.000 -0.007 0.000 0.838 182 A HN 0.293 nan 8.150 nan 0.000 0.485 183 S N 0.345 116.052 115.700 0.011 0.000 2.365 183 S HA -0.269 4.202 4.470 0.002 0.000 0.225 183 S C 1.811 176.415 174.600 0.008 0.000 1.039 183 S CA 2.061 60.267 58.200 0.010 0.000 1.033 183 S CB -0.285 62.925 63.200 0.016 0.000 0.887 183 S HN 0.704 nan 8.310 nan 0.000 0.447 184 E N 0.311 120.516 120.200 0.008 0.000 2.338 184 E HA -0.074 4.277 4.350 0.002 0.000 0.197 184 E C 1.070 177.671 176.600 0.002 0.000 1.007 184 E CA 0.355 56.758 56.400 0.005 0.000 0.849 184 E CB 0.030 29.733 29.700 0.005 0.000 0.774 184 E HN 0.605 nan 8.360 nan 0.000 0.506 185 Q N 1.126 120.927 119.800 0.002 0.000 2.673 185 Q HA 0.128 4.470 4.340 0.002 0.000 0.224 185 Q C 0.516 176.517 176.000 0.001 0.000 1.226 185 Q CA -0.214 55.588 55.803 -0.001 0.000 1.019 185 Q CB 0.199 28.937 28.738 -0.001 0.000 1.312 185 Q HN 0.391 nan 8.270 nan 0.000 0.566 186 L N 0.010 121.234 121.223 0.001 0.000 2.953 186 L HA 0.534 4.875 4.340 0.002 0.000 0.258 186 L C 0.253 177.125 176.870 0.003 0.000 1.100 186 L CA -0.424 54.418 54.840 0.003 0.000 0.971 186 L CB 0.222 42.283 42.059 0.004 0.000 1.474 186 L HN 0.205 nan 8.230 nan 0.000 0.540 187 E N 3.097 123.297 120.200 0.001 0.000 2.465 187 E HA 0.071 4.423 4.350 0.002 0.000 0.260 187 E C -0.506 176.094 176.600 0.001 0.000 0.980 187 E CA 0.289 56.689 56.400 0.000 0.000 0.927 187 E CB 0.274 29.973 29.700 -0.003 0.000 0.934 187 E HN 0.107 nan 8.360 nan 0.000 0.459 188 K N 3.493 123.895 120.400 0.004 0.000 5.135 188 K HA -0.278 4.044 4.320 0.002 0.000 0.556 188 K C 0.533 177.139 176.600 0.009 0.000 1.469 188 K CA 1.074 57.365 56.287 0.006 0.000 1.255 188 K CB -0.295 32.207 32.500 0.004 0.000 1.862 188 K HN 0.757 nan 8.250 nan 0.000 0.289 189 K N 2.335 122.744 120.400 0.014 0.000 2.209 189 K HA -0.118 4.204 4.320 0.002 0.000 0.204 189 K C 1.957 178.574 176.600 0.027 0.000 1.048 189 K CA 1.392 57.691 56.287 0.020 0.000 0.940 189 K CB -0.046 32.466 32.500 0.020 0.000 0.729 189 K HN 0.610 nan 8.250 nan 0.000 0.451 190 A N 0.268 123.101 122.820 0.022 0.000 1.985 190 A HA -0.156 4.165 4.320 0.002 0.000 0.223 190 A C 0.673 178.288 177.584 0.052 0.000 1.189 190 A CA 1.978 54.033 52.037 0.029 0.000 0.658 190 A CB -0.234 18.778 19.000 0.020 0.000 0.820 190 A HN 0.283 nan 8.150 nan 0.000 0.464 191 S N -3.075 112.643 115.700 0.030 0.000 2.354 191 S HA 0.370 4.841 4.470 0.002 0.000 0.306 191 S C -0.348 174.231 174.600 -0.036 0.000 0.900 191 S CA -0.341 57.864 58.200 0.008 0.000 0.921 191 S CB 0.936 64.132 63.200 -0.006 0.000 1.209 191 S HN 0.363 nan 8.310 nan 0.000 0.433 192 K N 2.088 122.464 120.400 -0.040 0.000 2.562 192 K HA 0.498 4.819 4.320 0.002 0.000 0.201 192 K C -1.073 175.487 176.600 -0.067 0.000 1.131 192 K CA 0.293 56.552 56.287 -0.046 0.000 1.059 192 K CB 1.057 33.546 32.500 -0.018 0.000 0.913 192 K HN 0.362 nan 8.250 nan 0.000 0.563 193 V N 1.848 121.693 119.914 -0.115 0.000 2.555 193 V HA 0.415 4.537 4.120 0.002 0.000 0.283 193 V C -0.345 175.497 176.094 -0.419 0.000 1.020 193 V CA -0.477 61.734 62.300 -0.149 0.000 0.883 193 V CB 1.469 33.272 31.823 -0.034 0.000 1.030 193 V HN 0.242 nan 8.190 nan 0.000 0.448 194 I N 1.669 121.952 120.570 -0.479 0.000 4.845 194 I HA 0.162 4.333 4.170 0.002 0.000 0.376 194 I C 1.390 177.209 176.117 -0.496 0.000 1.188 194 I CA 0.084 60.871 61.300 -0.855 0.000 1.390 194 I CB 0.463 38.017 38.000 -0.743 0.000 1.939 194 I HN 0.764 nan 8.210 nan 0.000 0.641 195 E N 1.707 121.746 120.200 -0.269 0.000 2.665 195 E HA -0.056 4.295 4.350 0.002 0.000 0.272 195 E C 0.453 176.983 176.600 -0.116 0.000 1.429 195 E CA 0.961 57.269 56.400 -0.153 0.000 1.219 195 E CB 0.210 29.857 29.700 -0.090 0.000 0.952 195 E HN 0.206 nan 8.360 nan 0.000 0.556 196 G N 0.203 108.966 108.800 -0.062 0.000 4.773 196 G HA2 0.116 4.078 3.960 0.002 0.000 0.269 196 G HA3 0.116 4.078 3.960 0.002 0.000 0.269 196 G C -0.620 174.286 174.900 0.011 0.000 0.992 196 G CA -0.367 44.721 45.100 -0.020 0.000 0.775 196 G HN 0.379 nan 8.290 nan 0.000 0.471 197 E N 1.388 121.599 120.200 0.019 0.000 4.170 197 E HA 0.200 4.552 4.350 0.002 0.000 0.215 197 E C -1.196 175.495 176.600 0.151 0.000 1.119 197 E CA -0.482 55.960 56.400 0.071 0.000 1.396 197 E CB 0.241 29.909 29.700 -0.054 0.000 1.182 197 E HN 0.468 nan 8.360 nan 0.000 0.438 198 D N -0.190 120.281 120.400 0.118 0.000 2.592 198 D HA 0.573 5.214 4.640 0.002 0.000 0.259 198 D C 0.230 176.590 176.300 0.100 0.000 1.144 198 D CA -1.304 52.758 54.000 0.105 0.000 1.080 198 D CB 0.905 41.750 40.800 0.075 0.000 1.225 198 D HN -0.043 nan 8.370 nan 0.000 0.619 199 L N 0.824 122.101 121.223 0.090 0.000 2.492 199 L HA -0.104 4.237 4.340 0.002 0.000 0.668 199 L C -1.421 175.485 176.870 0.060 0.000 1.022 199 L CA -0.271 54.624 54.840 0.091 0.000 1.371 199 L CB -1.717 40.394 42.059 0.086 0.000 2.041 199 L HN 0.810 nan 8.230 nan 0.000 0.953 200 N N 5.444 124.185 118.700 0.069 0.000 2.499 200 N HA 0.461 5.202 4.740 0.002 0.000 0.281 200 N C 1.122 176.713 175.510 0.136 0.000 1.098 200 N CA -0.217 52.854 53.050 0.036 0.000 0.979 200 N CB 1.100 39.594 38.487 0.013 0.000 1.121 200 N HN 0.794 nan 8.380 nan 0.000 0.466 201 I N -1.222 119.420 120.570 0.121 0.000 3.956 201 I HA 0.328 4.499 4.170 0.002 0.000 0.333 201 I C -0.102 176.121 176.117 0.175 0.000 1.302 201 I CA -0.390 61.080 61.300 0.284 0.000 1.122 201 I CB -0.184 37.953 38.000 0.229 0.000 1.013 201 I HN 0.482 nan 8.210 nan 0.000 0.405 202 L N -0.772 120.493 121.223 0.070 0.000 2.735 202 L HA 0.604 4.945 4.340 0.002 0.000 0.258 202 L C -1.644 175.233 176.870 0.011 0.000 0.920 202 L CA -0.719 54.144 54.840 0.038 0.000 0.958 202 L CB 1.394 43.481 42.059 0.047 0.000 1.499 202 L HN -0.034 nan 8.230 nan 0.000 0.441 203 I N 1.773 122.347 120.570 0.006 0.000 3.660 203 I HA 0.904 5.076 4.170 0.002 0.000 0.285 203 I C 1.677 177.798 176.117 0.006 0.000 1.266 203 I CA 1.085 62.387 61.300 0.003 0.000 0.987 203 I CB 1.689 39.689 38.000 0.000 0.000 1.417 203 I HN 0.981 nan 8.210 nan 0.000 0.590 204 G N 0.963 109.767 108.800 0.006 0.000 3.318 204 G HA2 -0.394 3.567 3.960 0.002 0.000 0.519 204 G HA3 -0.394 3.567 3.960 0.002 0.000 0.519 204 G C 0.585 175.492 174.900 0.012 0.000 0.920 204 G CA 1.084 46.190 45.100 0.009 0.000 0.758 204 G HN 1.161 nan 8.290 nan 0.000 1.160 205 S N -0.663 115.044 115.700 0.011 0.000 3.348 205 S HA -0.225 4.246 4.470 0.002 0.000 0.366 205 S C 0.276 174.887 174.600 0.019 0.000 0.953 205 S CA 1.037 59.244 58.200 0.012 0.000 1.255 205 S CB -1.226 61.980 63.200 0.010 0.000 0.906 205 S HN 1.286 nan 8.310 nan 0.000 0.495 206 I N 1.202 121.786 120.570 0.022 0.000 2.354 206 I HA 0.621 4.792 4.170 0.002 0.000 0.286 206 I C -2.350 173.788 176.117 0.036 0.000 1.007 206 I CA -1.704 59.616 61.300 0.032 0.000 1.167 206 I CB 1.975 39.992 38.000 0.029 0.000 1.320 206 I HN 0.094 nan 8.210 nan 0.000 0.458 207 P HA 0.259 nan 4.420 nan 0.000 0.294 207 P C -1.688 175.648 177.300 0.060 0.000 1.004 207 P CA -0.409 62.732 63.100 0.069 0.000 0.629 207 P CB 1.419 33.187 31.700 0.113 0.000 1.608 208 L N 1.421 122.704 121.223 0.099 0.000 2.257 208 L HA 0.437 4.778 4.340 0.002 0.000 0.290 208 L C 0.375 177.300 176.870 0.093 0.000 1.044 208 L CA -0.019 54.856 54.840 0.058 0.000 0.810 208 L CB -0.318 41.718 42.059 -0.038 0.000 1.193 208 L HN 0.278 nan 8.230 nan 0.000 0.425 209 K N 2.577 123.009 120.400 0.053 0.000 3.185 209 K HA -0.266 4.055 4.320 0.002 0.000 0.298 209 K C 0.018 176.648 176.600 0.049 0.000 1.178 209 K CA 1.150 57.465 56.287 0.047 0.000 0.882 209 K CB -1.908 30.622 32.500 0.050 0.000 1.218 209 K HN 0.952 nan 8.250 nan 0.000 0.454 210 D N -1.710 118.725 120.400 0.059 0.000 2.701 210 D HA -0.177 4.464 4.640 0.002 0.000 0.235 210 D C 0.667 176.991 176.300 0.040 0.000 1.155 210 D CA 1.527 55.556 54.000 0.048 0.000 0.649 210 D CB -1.785 39.034 40.800 0.032 0.000 1.050 210 D HN 0.606 nan 8.370 nan 0.000 0.425 211 G N 0.200 109.031 108.800 0.051 0.000 3.574 211 G HA2 0.197 4.158 3.960 0.002 0.000 0.262 211 G HA3 0.197 4.158 3.960 0.002 0.000 0.262 211 G C 0.722 175.616 174.900 -0.008 0.000 1.231 211 G CA -0.049 45.066 45.100 0.024 0.000 1.608 211 G HN 0.174 nan 8.290 nan 0.000 0.628 212 E N 0.449 120.647 120.200 -0.003 0.000 3.454 212 E HA -0.281 4.070 4.350 0.002 0.000 0.262 212 E C 0.341 176.911 176.600 -0.049 0.000 1.466 212 E CA 1.410 57.799 56.400 -0.019 0.000 2.118 212 E CB -0.812 28.874 29.700 -0.022 0.000 2.041 212 E HN 0.740 nan 8.360 nan 0.000 0.490 213 E N 0.503 120.667 120.200 -0.060 0.000 6.890 213 E HA -0.223 4.128 4.350 0.002 0.000 0.195 213 E C 0.420 176.994 176.600 -0.044 0.000 1.108 213 E CA 0.911 57.260 56.400 -0.085 0.000 1.547 213 E CB -0.356 29.221 29.700 -0.205 0.000 0.935 213 E HN 0.453 nan 8.360 nan 0.000 0.290 214 K N 1.959 122.346 120.400 -0.021 0.000 2.054 214 K HA -0.293 4.028 4.320 0.002 0.000 0.227 214 K C 0.778 177.387 176.600 0.014 0.000 1.019 214 K CA 2.555 58.842 56.287 0.000 0.000 0.978 214 K CB -0.366 32.137 32.500 0.005 0.000 0.782 214 K HN 0.633 nan 8.250 nan 0.000 0.454 215 Q N 1.306 121.118 119.800 0.020 0.000 3.107 215 Q HA 0.030 4.372 4.340 0.002 0.000 0.268 215 Q C 0.604 176.646 176.000 0.069 0.000 1.382 215 Q CA 0.097 55.927 55.803 0.045 0.000 0.927 215 Q CB 0.072 28.845 28.738 0.058 0.000 1.755 215 Q HN 0.261 nan 8.270 nan 0.000 0.545 216 K N 0.057 120.493 120.400 0.060 0.000 2.001 216 K HA -0.122 4.200 4.320 0.002 0.000 0.208 216 K C 1.838 178.498 176.600 0.101 0.000 1.048 216 K CA 1.117 57.458 56.287 0.090 0.000 0.932 216 K CB 0.061 32.597 32.500 0.059 0.000 0.715 216 K HN 0.204 nan 8.250 nan 0.000 0.437 217 V N 2.274 122.225 119.914 0.060 0.000 2.324 217 V HA -0.314 3.808 4.120 0.002 0.000 0.250 217 V C 2.403 178.525 176.094 0.047 0.000 1.060 217 V CA 1.864 64.189 62.300 0.042 0.000 1.042 217 V CB -0.477 31.358 31.823 0.019 0.000 0.650 217 V HN 0.373 nan 8.190 nan 0.000 0.450 218 K N -0.351 120.083 120.400 0.056 0.000 1.985 218 K HA -0.273 4.048 4.320 0.002 0.000 0.210 218 K C 2.323 178.982 176.600 0.098 0.000 1.047 218 K CA 2.055 58.377 56.287 0.059 0.000 0.932 218 K CB -0.387 32.152 32.500 0.065 0.000 0.716 218 K HN 0.559 nan 8.250 nan 0.000 0.439 219 H N 0.844 119.932 119.070 0.031 0.000 2.357 219 H HA -0.202 4.355 4.556 0.002 0.000 0.296 219 H C 1.896 177.246 175.328 0.036 0.000 1.108 219 H CA 2.478 58.547 56.048 0.035 0.000 1.273 219 H CB -0.470 29.309 29.762 0.029 0.000 1.367 219 H HN 0.417 nan 8.280 nan 0.000 0.498 220 N N -0.406 118.294 118.700 0.001 0.000 2.084 220 N HA -0.143 4.598 4.740 0.002 0.000 0.190 220 N C 1.940 177.423 175.510 -0.044 0.000 1.030 220 N CA 1.469 54.489 53.050 -0.051 0.000 0.849 220 N CB -0.462 38.032 38.487 0.012 0.000 1.012 220 N HN 0.386 nan 8.380 nan 0.000 0.423 221 I N -0.005 120.567 120.570 0.003 0.000 2.286 221 I HA -0.145 4.027 4.170 0.002 0.000 0.248 221 I C 2.148 178.289 176.117 0.039 0.000 1.115 221 I CA 1.033 62.353 61.300 0.033 0.000 1.392 221 I CB -0.434 37.596 38.000 0.051 0.000 1.065 221 I HN 0.301 nan 8.210 nan 0.000 0.418 222 M N 0.466 120.081 119.600 0.025 0.000 2.117 222 M HA -0.226 4.256 4.480 0.002 0.000 0.262 222 M C 2.180 178.472 176.300 -0.013 0.000 1.065 222 M CA 1.758 57.083 55.300 0.042 0.000 1.114 222 M CB -0.702 31.928 32.600 0.049 0.000 1.361 222 M HN 0.145 nan 8.290 nan 0.000 0.408 223 K N 0.329 120.671 120.400 -0.097 0.000 2.057 223 K HA -0.133 4.189 4.320 0.002 0.000 0.206 223 K C 1.887 178.465 176.600 -0.038 0.000 1.050 223 K CA 1.775 57.999 56.287 -0.105 0.000 0.935 223 K CB -0.627 31.758 32.500 -0.190 0.000 0.715 223 K HN 0.496 nan 8.250 nan 0.000 0.439 224 I N 1.108 121.668 120.570 -0.016 0.000 2.226 224 I HA -0.274 3.897 4.170 0.002 0.000 0.245 224 I C 2.304 178.449 176.117 0.048 0.000 1.100 224 I CA 0.681 61.989 61.300 0.013 0.000 1.374 224 I CB -0.171 37.847 38.000 0.030 0.000 1.057 224 I HN 0.087 nan 8.210 nan 0.000 0.413 225 L N 0.866 122.140 121.223 0.085 0.000 2.376 225 L HA -0.148 4.193 4.340 0.002 0.000 0.219 225 L C 1.990 178.947 176.870 0.144 0.000 1.133 225 L CA 1.452 56.389 54.840 0.162 0.000 0.816 225 L CB -0.785 41.371 42.059 0.162 0.000 0.933 225 L HN 0.265 nan 8.230 nan 0.000 0.449 226 N N -0.639 118.096 118.700 0.058 0.000 2.290 226 N HA -0.142 4.599 4.740 0.002 0.000 0.179 226 N C 1.704 177.222 175.510 0.013 0.000 1.016 226 N CA 1.090 54.158 53.050 0.031 0.000 0.871 226 N CB 0.122 38.608 38.487 -0.002 0.000 0.987 226 N HN 0.332 nan 8.380 nan 0.000 0.431 227 E N 0.088 120.283 120.200 -0.009 0.000 2.038 227 E HA -0.121 4.230 4.350 0.002 0.000 0.195 227 E C 0.167 176.719 176.600 -0.081 0.000 1.000 227 E CA 1.026 57.403 56.400 -0.038 0.000 0.803 227 E CB 0.001 29.677 29.700 -0.040 0.000 0.750 227 E HN 0.382 nan 8.360 nan 0.000 0.448 228 K N 0.018 120.337 120.400 -0.135 0.000 2.168 228 K HA 0.194 4.516 4.320 0.002 0.000 0.258 228 K C -0.372 176.045 176.600 -0.304 0.000 1.010 228 K CA -0.242 55.816 56.287 -0.383 0.000 0.929 228 K CB 0.551 32.659 32.500 -0.653 0.000 0.998 228 K HN 0.032 nan 8.250 nan 0.000 0.479 229 Y N -0.269 120.011 120.300 -0.033 0.000 2.896 229 Y HA -0.435 4.116 4.550 0.002 0.000 0.466 229 Y C 0.696 176.566 175.900 -0.049 0.000 1.196 229 Y CA 1.089 59.161 58.100 -0.047 0.000 2.514 229 Y CB -0.771 37.650 38.460 -0.065 0.000 1.231 229 Y HN 0.773 nan 8.280 nan 0.000 0.632 230 D N -0.269 120.216 120.400 0.142 0.000 3.941 230 D HA 0.186 4.827 4.640 0.002 0.000 0.254 230 D C -0.848 175.451 176.300 -0.003 0.000 1.536 230 D CA 0.496 54.520 54.000 0.041 0.000 0.788 230 D CB -0.820 39.992 40.800 0.020 0.000 1.432 230 D HN 0.610 nan 8.370 nan 0.000 0.733 231 I N -1.342 119.211 120.570 -0.028 0.000 3.078 231 I HA 0.756 4.928 4.170 0.002 0.000 0.318 231 I C 0.530 176.582 176.117 -0.107 0.000 1.016 231 I CA -0.579 60.645 61.300 -0.127 0.000 1.130 231 I CB 1.543 39.368 38.000 -0.291 0.000 1.397 231 I HN 0.030 nan 8.210 nan 0.000 0.570 232 S N -0.115 115.503 115.700 -0.137 0.000 2.810 232 S HA 0.340 4.812 4.470 0.002 0.000 0.315 232 S C 0.562 175.123 174.600 -0.065 0.000 1.138 232 S CA -0.694 57.468 58.200 -0.063 0.000 0.889 232 S CB 1.621 64.804 63.200 -0.028 0.000 1.236 232 S HN 0.775 nan 8.310 nan 0.000 0.548 233 E N 0.475 120.709 120.200 0.056 0.000 2.160 233 E HA -0.142 4.209 4.350 0.002 0.000 0.195 233 E C 1.001 177.724 176.600 0.205 0.000 0.991 233 E CA 0.966 57.482 56.400 0.193 0.000 0.810 233 E CB -0.015 29.790 29.700 0.175 0.000 0.742 233 E HN 0.716 nan 8.360 nan 0.000 0.466 234 E N -0.517 119.728 120.200 0.075 0.000 4.471 234 E HA -0.114 4.237 4.350 0.002 0.000 0.438 234 E C 0.298 176.878 176.600 -0.033 0.000 1.497 234 E CA 0.407 56.841 56.400 0.056 0.000 2.657 234 E CB 0.410 30.123 29.700 0.022 0.000 1.488 234 E HN -0.058 nan 8.360 nan 0.000 0.743 235 D N -1.696 118.672 120.400 -0.053 0.000 3.031 235 D HA -0.273 4.368 4.640 0.002 0.000 0.180 235 D C 1.140 177.369 176.300 -0.118 0.000 1.571 235 D CA 1.979 55.900 54.000 -0.132 0.000 2.057 235 D CB -1.522 39.126 40.800 -0.253 0.000 1.356 235 D HN 0.420 nan 8.370 nan 0.000 0.442 236 F N 0.998 120.924 119.950 -0.040 0.000 2.202 236 F HA -0.170 4.358 4.527 0.003 0.000 0.301 236 F C 2.612 178.385 175.800 -0.044 0.000 1.082 236 F CA 1.112 59.083 58.000 -0.048 0.000 1.313 236 F CB -0.064 38.914 39.000 -0.036 0.000 1.024 236 F HN 0.001 nan 8.300 nan 0.000 0.495 237 V N -0.596 119.404 119.914 0.143 0.000 2.332 237 V HA -0.281 3.841 4.120 0.002 0.000 0.248 237 V C 1.633 177.744 176.094 0.028 0.000 1.055 237 V CA 2.056 64.396 62.300 0.067 0.000 1.038 237 V CB -0.860 30.987 31.823 0.041 0.000 0.651 237 V HN 0.435 nan 8.190 nan 0.000 0.450 238 S N -0.807 114.898 115.700 0.008 0.000 2.481 238 S HA 0.713 5.185 4.470 0.002 0.000 0.243 238 S C -0.002 174.581 174.600 -0.028 0.000 1.152 238 S CA 0.055 58.245 58.200 -0.016 0.000 1.168 238 S CB 0.368 63.553 63.200 -0.026 0.000 0.835 238 S HN 0.507 nan 8.310 nan 0.000 0.474 239 A N 0.844 123.662 122.820 -0.003 0.000 2.312 239 A HA 0.865 5.186 4.320 0.002 0.000 0.310 239 A C -0.432 177.144 177.584 -0.013 0.000 1.139 239 A CA -0.726 51.305 52.037 -0.011 0.000 0.886 239 A CB 1.002 20.032 19.000 0.051 0.000 1.350 239 A HN 0.353 nan 8.150 nan 0.000 0.479 240 E N 0.569 120.755 120.200 -0.023 0.000 2.795 240 E HA 0.450 4.801 4.350 0.002 0.000 0.226 240 E C -1.111 175.467 176.600 -0.036 0.000 1.088 240 E CA -0.615 55.761 56.400 -0.040 0.000 0.812 240 E CB -0.092 29.578 29.700 -0.050 0.000 1.328 240 E HN 0.533 nan 8.360 nan 0.000 0.410 241 L N 1.400 122.603 121.223 -0.035 0.000 2.653 241 L HA 0.260 4.601 4.340 0.002 0.000 0.288 241 L C -0.116 176.725 176.870 -0.048 0.000 1.243 241 L CA 0.709 55.525 54.840 -0.039 0.000 0.906 241 L CB 0.020 42.047 42.059 -0.052 0.000 1.154 241 L HN 0.295 nan 8.230 nan 0.000 0.498 242 E N 3.867 124.050 120.200 -0.029 0.000 2.565 242 E HA 0.381 4.732 4.350 0.002 0.000 0.343 242 E C -1.427 175.182 176.600 0.015 0.000 0.968 242 E CA -0.291 56.104 56.400 -0.009 0.000 0.773 242 E CB 1.299 31.013 29.700 0.022 0.000 1.513 242 E HN 0.551 nan 8.360 nan 0.000 0.384 243 I N 2.118 122.695 120.570 0.012 0.000 2.354 243 I HA 0.426 4.597 4.170 0.002 0.000 0.292 243 I C -0.161 175.996 176.117 0.067 0.000 0.989 243 I CA -0.828 60.499 61.300 0.046 0.000 1.188 243 I CB 1.771 39.809 38.000 0.063 0.000 1.342 243 I HN 0.115 nan 8.210 nan 0.000 0.457 244 V N 7.712 127.618 119.914 -0.013 0.000 3.049 244 V HA 0.553 4.675 4.120 0.002 0.000 0.309 244 V C -2.352 173.562 176.094 -0.301 0.000 1.148 244 V CA -1.752 60.386 62.300 -0.270 0.000 0.990 244 V CB 2.995 34.458 31.823 -0.600 0.000 1.039 244 V HN 0.548 nan 8.190 nan 0.000 0.430 245 P HA 0.192 nan 4.420 nan 0.000 0.268 245 P C -0.765 176.383 177.300 -0.253 0.000 1.205 245 P CA 0.173 63.026 63.100 -0.411 0.000 0.771 245 P CB 0.819 32.092 31.700 -0.713 0.000 0.858 246 A N 2.461 125.272 122.820 -0.017 0.000 2.302 246 A HA 0.744 5.065 4.320 0.002 0.000 0.285 246 A C 0.595 178.282 177.584 0.172 0.000 1.105 246 A CA 0.189 52.269 52.037 0.072 0.000 0.816 246 A CB -0.061 19.007 19.000 0.113 0.000 1.067 246 A HN 0.881 nan 8.150 nan 0.000 0.489 247 G N 0.594 109.488 108.800 0.156 0.000 2.640 247 G HA2 0.090 4.051 3.960 0.002 0.000 0.686 247 G HA3 0.090 4.051 3.960 0.002 0.000 0.686 247 G C -0.835 174.188 174.900 0.205 0.000 1.229 247 G CA -0.601 44.640 45.100 0.235 0.000 0.796 247 G HN 0.873 nan 8.290 nan 0.000 0.654 248 K N 0.749 121.242 120.400 0.155 0.000 2.202 248 K HA 0.685 5.006 4.320 0.002 0.000 0.264 248 K C 0.952 177.640 176.600 0.146 0.000 1.010 248 K CA 0.067 56.384 56.287 0.051 0.000 0.940 248 K CB 1.167 33.650 32.500 -0.027 0.000 0.983 248 K HN 1.188 nan 8.250 nan 0.000 0.475 249 A N 2.343 125.159 122.820 -0.007 0.000 2.406 249 A HA 0.194 4.515 4.320 0.002 0.000 0.243 249 A C -0.022 177.725 177.584 0.272 0.000 1.082 249 A CA 0.034 52.163 52.037 0.154 0.000 0.786 249 A CB 0.313 19.304 19.000 -0.015 0.000 1.029 249 A HN 0.608 nan 8.150 nan 0.000 0.495 250 R N 0.079 120.891 120.500 0.520 0.000 2.905 250 R HA 0.337 4.679 4.340 0.002 0.000 0.260 250 R C -1.491 175.085 176.300 0.460 0.000 1.086 250 R CA -0.934 55.522 56.100 0.593 0.000 0.978 250 R CB 0.857 31.324 30.300 0.279 0.000 1.215 250 R HN 0.756 nan 8.270 nan 0.000 0.480 251 D N 1.324 121.844 120.400 0.200 0.000 2.348 251 D HA 0.100 4.741 4.640 0.002 0.000 0.253 251 D C -0.817 175.551 176.300 0.113 0.000 1.161 251 D CA 0.432 54.472 54.000 0.068 0.000 0.876 251 D CB 0.453 41.218 40.800 -0.059 0.000 1.160 251 D HN 0.232 nan 8.370 nan 0.000 0.459 252 Y N 1.493 121.822 120.300 0.048 0.000 2.331 252 Y HA 0.448 4.999 4.550 0.002 0.000 0.338 252 Y C 0.489 176.388 175.900 -0.002 0.000 0.992 252 Y CA 0.218 58.330 58.100 0.019 0.000 1.121 252 Y CB 1.167 39.662 38.460 0.058 0.000 1.184 252 Y HN 0.605 nan 8.280 nan 0.000 0.469 253 G N 4.197 112.614 108.800 -0.637 0.000 2.712 253 G HA2 -0.241 3.720 3.960 0.002 0.000 0.686 253 G HA3 -0.241 3.720 3.960 0.002 0.000 0.686 253 G C -0.370 174.395 174.900 -0.226 0.000 1.181 253 G CA -0.545 44.320 45.100 -0.392 0.000 0.762 253 G HN 0.577 nan 8.290 nan 0.000 0.641 254 F N 0.835 120.689 119.950 -0.161 0.000 2.333 254 F HA 0.036 4.564 4.527 0.002 0.000 0.300 254 F C 2.350 178.089 175.800 -0.102 0.000 1.083 254 F CA 2.035 59.963 58.000 -0.119 0.000 1.395 254 F CB 0.146 39.086 39.000 -0.100 0.000 1.056 254 F HN 0.588 nan 8.300 nan 0.000 0.529 255 D N -1.481 118.967 120.400 0.080 0.000 2.424 255 D HA 0.054 4.696 4.640 0.002 0.000 0.220 255 D C 0.514 176.795 176.300 -0.032 0.000 1.150 255 D CA -0.238 53.757 54.000 -0.009 0.000 0.831 255 D CB -0.556 40.196 40.800 -0.080 0.000 0.981 255 D HN 0.093 nan 8.370 nan 0.000 0.500 256 R N 0.126 120.621 120.500 -0.007 0.000 3.502 256 R HA -0.196 4.145 4.340 0.002 0.000 0.266 256 R C 0.766 177.109 176.300 0.073 0.000 1.077 256 R CA 0.905 57.011 56.100 0.010 0.000 0.718 256 R CB -2.412 27.875 30.300 -0.020 0.000 1.120 256 R HN 0.479 nan 8.270 nan 0.000 0.457 257 S N -1.514 114.239 115.700 0.089 0.000 2.501 257 S HA 0.100 4.571 4.470 0.002 0.000 0.220 257 S C 0.880 175.696 174.600 0.360 0.000 0.997 257 S CA 0.146 58.470 58.200 0.206 0.000 0.919 257 S CB 0.337 63.541 63.200 0.007 0.000 0.778 257 S HN 0.271 nan 8.310 nan 0.000 0.523 258 M N 0.704 120.481 119.600 0.294 0.000 2.819 258 M HA 0.627 5.109 4.480 0.002 0.000 0.300 258 M C -1.456 175.021 176.300 0.295 0.000 1.237 258 M CA -0.808 54.680 55.300 0.312 0.000 0.813 258 M CB 2.422 35.222 32.600 0.334 0.000 1.755 258 M HN -0.136 nan 8.290 nan 0.000 0.484 259 V N 1.165 121.238 119.914 0.266 0.000 2.577 259 V HA 0.520 4.642 4.120 0.002 0.000 0.303 259 V C -1.033 175.206 176.094 0.242 0.000 1.042 259 V CA -0.604 61.867 62.300 0.284 0.000 0.872 259 V CB 1.827 33.822 31.823 0.286 0.000 0.998 259 V HN 0.876 nan 8.190 nan 0.000 0.423 260 M N 3.999 123.783 119.600 0.307 0.000 2.205 260 M HA 0.816 5.298 4.480 0.002 0.000 0.344 260 M C -0.023 176.538 176.300 0.434 0.000 1.085 260 M CA 0.090 55.562 55.300 0.287 0.000 1.001 260 M CB 1.395 34.172 32.600 0.295 0.000 1.626 260 M HN 0.923 nan 8.290 nan 0.000 0.442 261 G N 2.866 111.891 108.800 0.374 0.000 2.523 261 G HA2 0.271 4.232 3.960 0.002 0.000 0.291 261 G HA3 0.271 4.232 3.960 0.002 0.000 0.291 261 G C -2.654 172.220 174.900 -0.044 0.000 1.450 261 G CA -0.709 44.529 45.100 0.230 0.000 0.790 261 G HN 0.704 nan 8.290 nan 0.000 0.496 262 Y N 0.498 120.546 120.300 -0.420 0.000 2.301 262 Y HA 0.458 5.009 4.550 0.002 0.000 0.328 262 Y C 1.378 177.155 175.900 -0.205 0.000 1.242 262 Y CA 1.384 59.237 58.100 -0.411 0.000 1.323 262 Y CB 1.569 39.683 38.460 -0.578 0.000 1.266 262 Y HN 1.889 nan 8.280 nan 0.000 0.527 263 G N 3.387 111.517 108.800 -1.116 0.000 2.234 263 G HA2 -0.341 3.621 3.960 0.002 0.000 0.260 263 G HA3 -0.341 3.621 3.960 0.002 0.000 0.260 263 G C 1.101 175.805 174.900 -0.326 0.000 0.987 263 G CA 0.569 45.209 45.100 -0.767 0.000 0.625 263 G HN 0.642 nan 8.290 nan 0.000 0.532 264 Q N 0.455 120.124 119.800 -0.218 0.000 2.182 264 Q HA -0.196 4.145 4.340 0.002 0.000 0.213 264 Q C 1.081 177.032 176.000 -0.081 0.000 1.000 264 Q CA 1.535 57.279 55.803 -0.099 0.000 0.889 264 Q CB -0.416 28.295 28.738 -0.045 0.000 0.932 264 Q HN 0.731 nan 8.270 nan 0.000 0.415 265 D N 0.994 121.349 120.400 -0.074 0.000 2.455 265 D HA -0.093 4.548 4.640 0.002 0.000 0.265 265 D C 0.385 176.638 176.300 -0.080 0.000 1.284 265 D CA 0.827 54.824 54.000 -0.005 0.000 0.944 265 D CB 0.208 41.082 40.800 0.124 0.000 1.121 265 D HN 0.190 nan 8.370 nan 0.000 0.525 266 D N 2.334 122.660 120.400 -0.123 0.000 2.463 266 D HA -0.319 4.322 4.640 0.002 0.000 0.165 266 D C 1.447 177.615 176.300 -0.220 0.000 1.471 266 D CA 1.931 55.770 54.000 -0.269 0.000 1.333 266 D CB -0.760 39.569 40.800 -0.786 0.000 1.227 266 D HN 0.570 nan 8.370 nan 0.000 0.427 267 R N 0.490 120.883 120.500 -0.179 0.000 2.200 267 R HA -0.023 4.318 4.340 0.002 0.000 0.234 267 R C 2.572 178.862 176.300 -0.017 0.000 1.127 267 R CA 1.477 57.512 56.100 -0.108 0.000 0.989 267 R CB -0.344 29.886 30.300 -0.117 0.000 0.869 267 R HN 0.592 nan 8.270 nan 0.000 0.459 268 I N -0.528 120.036 120.570 -0.011 0.000 2.353 268 I HA -0.279 3.892 4.170 0.002 0.000 0.248 268 I C 1.616 177.801 176.117 0.114 0.000 1.119 268 I CA 1.016 62.354 61.300 0.062 0.000 1.417 268 I CB 0.040 38.062 38.000 0.037 0.000 1.078 268 I HN 0.325 nan 8.210 nan 0.000 0.421 269 C N 0.931 120.269 119.300 0.062 0.000 2.466 269 C HA 0.025 4.487 4.460 0.002 0.000 0.278 269 C C 3.052 178.134 174.990 0.152 0.000 1.288 269 C CA 0.803 59.900 59.018 0.132 0.000 1.722 269 C CB -1.230 26.557 27.740 0.078 0.000 2.017 269 C HN 0.658 nan 8.230 nan 0.000 0.488 270 A N -1.005 121.845 122.820 0.050 0.000 2.019 270 A HA -0.210 4.112 4.320 0.002 0.000 0.219 270 A C 1.911 179.561 177.584 0.109 0.000 1.164 270 A CA 1.623 53.679 52.037 0.032 0.000 0.644 270 A CB -0.705 18.271 19.000 -0.040 0.000 0.805 270 A HN 0.689 nan 8.150 nan 0.000 0.449 271 Y N 1.266 121.600 120.300 0.055 0.000 2.177 271 Y HA -0.135 4.416 4.550 0.002 0.000 0.291 271 Y C 2.985 179.018 175.900 0.221 0.000 1.117 271 Y CA 2.299 60.464 58.100 0.108 0.000 1.114 271 Y CB -0.724 37.773 38.460 0.061 0.000 1.017 271 Y HN 0.424 nan 8.280 nan 0.000 0.505 272 T N -1.695 112.975 114.554 0.193 0.000 2.720 272 T HA -0.241 4.110 4.350 0.002 0.000 0.268 272 T C 2.111 176.946 174.700 0.225 0.000 1.037 272 T CA 1.924 64.107 62.100 0.137 0.000 1.144 272 T CB -1.254 67.659 68.868 0.076 0.000 0.864 272 T HN 0.459 nan 8.240 nan 0.000 0.444 273 S N 1.084 116.997 115.700 0.355 0.000 2.399 273 S HA -0.086 4.385 4.470 0.002 0.000 0.231 273 S C 1.719 176.380 174.600 0.100 0.000 1.022 273 S CA 0.887 59.214 58.200 0.212 0.000 0.983 273 S CB -1.028 62.138 63.200 -0.056 0.000 0.803 273 S HN 0.507 nan 8.310 nan 0.000 0.480 274 F N 2.722 122.603 119.950 -0.115 0.000 2.039 274 F HA 0.046 4.574 4.527 0.002 0.000 0.294 274 F C 2.461 178.152 175.800 -0.182 0.000 1.130 274 F CA 1.745 59.634 58.000 -0.184 0.000 1.189 274 F CB -0.655 38.176 39.000 -0.280 0.000 0.983 274 F HN 0.150 nan 8.300 nan 0.000 0.471 275 E N 0.440 120.483 120.200 -0.262 0.000 2.070 275 E HA -0.281 4.070 4.350 0.002 0.000 0.197 275 E C 2.341 178.838 176.600 -0.171 0.000 1.004 275 E CA 1.216 57.446 56.400 -0.285 0.000 0.805 275 E CB -0.604 29.000 29.700 -0.160 0.000 0.744 275 E HN 0.512 nan 8.360 nan 0.000 0.451 276 A N 1.467 124.255 122.820 -0.053 0.000 1.859 276 A HA -0.268 4.053 4.320 0.002 0.000 0.217 276 A C 2.186 179.754 177.584 -0.027 0.000 1.198 276 A CA 2.199 54.245 52.037 0.014 0.000 0.629 276 A CB -0.587 18.498 19.000 0.141 0.000 0.830 276 A HN 0.259 nan 8.150 nan 0.000 0.446 277 M N -0.436 119.127 119.600 -0.061 0.000 2.159 277 M HA -0.054 4.428 4.480 0.002 0.000 0.263 277 M C 1.915 178.149 176.300 -0.110 0.000 1.063 277 M CA 1.765 57.026 55.300 -0.065 0.000 1.110 277 M CB -0.644 31.914 32.600 -0.070 0.000 1.374 277 M HN 0.450 nan 8.290 nan 0.000 0.411 278 L N 0.430 121.477 121.223 -0.293 0.000 1.976 278 L HA -0.174 4.167 4.340 0.002 0.000 0.209 278 L C 1.721 178.535 176.870 -0.093 0.000 1.071 278 L CA 2.030 56.695 54.840 -0.292 0.000 0.746 278 L CB -0.652 41.028 42.059 -0.632 0.000 0.890 278 L HN 0.575 nan 8.230 nan 0.000 0.432 279 E N -0.313 119.834 120.200 -0.088 0.000 2.301 279 E HA -0.060 4.291 4.350 0.002 0.000 0.195 279 E C 0.211 176.810 176.600 -0.002 0.000 1.171 279 E CA -0.184 56.203 56.400 -0.023 0.000 1.142 279 E CB -0.121 29.574 29.700 -0.008 0.000 1.218 279 E HN 0.245 nan 8.360 nan 0.000 0.448 280 M N 3.272 122.873 119.600 0.002 0.000 2.080 280 M HA 0.197 4.678 4.480 0.002 0.000 0.350 280 M C -0.739 175.568 176.300 0.013 0.000 1.143 280 M CA -0.288 55.020 55.300 0.013 0.000 1.064 280 M CB 0.844 33.455 32.600 0.019 0.000 1.429 280 M HN 0.158 nan 8.290 nan 0.000 0.418 281 K N 2.921 123.325 120.400 0.007 0.000 2.221 281 K HA 0.421 4.742 4.320 0.002 0.000 0.243 281 K C -0.034 176.563 176.600 -0.006 0.000 0.968 281 K CA -0.793 55.494 56.287 -0.000 0.000 0.846 281 K CB 1.276 33.777 32.500 0.001 0.000 1.141 281 K HN 0.638 nan 8.250 nan 0.000 0.434 282 N N 0.373 119.066 118.700 -0.012 0.000 2.522 282 N HA -0.191 4.551 4.740 0.002 0.000 0.281 282 N C -1.684 173.813 175.510 -0.021 0.000 1.267 282 N CA 0.748 53.788 53.050 -0.016 0.000 0.675 282 N CB -0.708 37.772 38.487 -0.012 0.000 0.890 282 N HN 0.853 nan 8.380 nan 0.000 0.542 283 A N 3.106 125.910 122.820 -0.026 0.000 2.290 283 A HA 0.416 4.738 4.320 0.002 0.000 0.310 283 A C 1.130 178.686 177.584 -0.047 0.000 1.202 283 A CA -0.557 51.459 52.037 -0.035 0.000 0.837 283 A CB 1.216 20.198 19.000 -0.029 0.000 1.139 283 A HN 0.525 nan 8.150 nan 0.000 0.509 284 K N 1.200 121.565 120.400 -0.059 0.000 2.044 284 K HA 0.066 4.387 4.320 0.002 0.000 0.204 284 K C 0.332 176.879 176.600 -0.088 0.000 1.045 284 K CA 1.195 57.442 56.287 -0.066 0.000 0.951 284 K CB 0.009 32.469 32.500 -0.067 0.000 0.738 284 K HN 0.686 nan 8.250 nan 0.000 0.443 285 K N 1.378 121.714 120.400 -0.108 0.000 2.323 285 K HA 0.172 4.493 4.320 0.002 0.000 0.259 285 K C -1.179 175.335 176.600 -0.144 0.000 0.947 285 K CA -0.228 55.971 56.287 -0.147 0.000 0.819 285 K CB 1.430 33.832 32.500 -0.163 0.000 1.109 285 K HN -0.124 nan 8.250 nan 0.000 0.429 286 T N 3.393 117.838 114.554 -0.183 0.000 2.800 286 T HA -0.035 4.317 4.350 0.002 0.000 0.283 286 T C 0.308 174.974 174.700 -0.058 0.000 0.999 286 T CA -0.076 61.947 62.100 -0.129 0.000 1.176 286 T CB -0.967 67.782 68.868 -0.199 0.000 0.973 286 T HN 0.653 nan 8.240 nan 0.000 0.519 287 C N 4.340 123.659 119.300 0.031 0.000 2.493 287 C HA 0.922 5.383 4.460 0.002 0.000 0.326 287 C C -0.121 174.909 174.990 0.067 0.000 1.200 287 C CA -1.435 57.623 59.018 0.066 0.000 1.739 287 C CB 0.023 27.772 27.740 0.015 0.000 2.300 287 C HN 0.966 nan 8.230 nan 0.000 0.500 288 I N -0.725 119.857 120.570 0.021 0.000 2.769 288 I HA 0.680 4.851 4.170 0.002 0.000 0.298 288 I C -0.626 175.436 176.117 -0.092 0.000 1.128 288 I CA -0.373 60.839 61.300 -0.148 0.000 1.031 288 I CB 2.259 39.946 38.000 -0.520 0.000 1.235 288 I HN 0.621 nan 8.210 nan 0.000 0.423 289 T N 6.127 120.627 114.554 -0.090 0.000 2.779 289 T HA 0.650 5.001 4.350 0.002 0.000 0.280 289 T C -0.211 174.473 174.700 -0.027 0.000 0.987 289 T CA -0.284 61.790 62.100 -0.044 0.000 0.966 289 T CB 1.075 69.941 68.868 -0.004 0.000 0.933 289 T HN 0.386 nan 8.240 nan 0.000 0.442 290 I N 3.925 124.477 120.570 -0.030 0.000 2.441 290 I HA 0.520 4.691 4.170 0.002 0.000 0.295 290 I C -0.671 175.437 176.117 -0.015 0.000 0.994 290 I CA -0.953 60.346 61.300 -0.003 0.000 1.144 290 I CB 1.699 39.679 38.000 -0.032 0.000 1.314 290 I HN 0.329 nan 8.210 nan 0.000 0.445 291 L N 7.138 128.367 121.223 0.009 0.000 2.471 291 L HA 0.493 4.834 4.340 0.002 0.000 0.263 291 L C -0.299 176.581 176.870 0.017 0.000 0.985 291 L CA -0.617 54.221 54.840 -0.002 0.000 0.868 291 L CB 1.465 43.514 42.059 -0.017 0.000 1.203 291 L HN 0.447 nan 8.230 nan 0.000 0.429 292 V N -1.470 118.460 119.914 0.026 0.000 3.229 292 V HA 0.755 4.876 4.120 0.002 0.000 0.310 292 V C -0.690 175.443 176.094 0.065 0.000 1.206 292 V CA -0.487 61.836 62.300 0.038 0.000 1.051 292 V CB 2.183 34.021 31.823 0.025 0.000 1.183 292 V HN 0.695 nan 8.190 nan 0.000 0.466 293 D N -1.648 118.784 120.400 0.053 0.000 2.846 293 D HA 0.342 4.983 4.640 0.002 0.000 0.273 293 D C -0.194 176.132 176.300 0.042 0.000 1.145 293 D CA -0.442 53.600 54.000 0.070 0.000 1.091 293 D CB 1.231 42.065 40.800 0.056 0.000 1.364 293 D HN 0.493 nan 8.370 nan 0.000 0.613 294 K N -0.675 119.770 120.400 0.075 0.000 3.472 294 K HA -0.197 4.124 4.320 0.002 0.000 0.315 294 K C 1.101 177.682 176.600 -0.033 0.000 1.320 294 K CA 1.251 57.584 56.287 0.078 0.000 0.962 294 K CB -1.441 31.086 32.500 0.045 0.000 1.251 294 K HN 0.703 nan 8.250 nan 0.000 0.443 295 E N 1.664 121.786 120.200 -0.130 0.000 2.047 295 E HA -0.162 4.190 4.350 0.002 0.000 0.191 295 E C 1.078 177.500 176.600 -0.296 0.000 0.987 295 E CA 1.187 57.433 56.400 -0.256 0.000 0.799 295 E CB 0.197 29.602 29.700 -0.492 0.000 0.752 295 E HN 0.336 nan 8.360 nan 0.000 0.449 296 E N 0.322 120.288 120.200 -0.390 0.000 2.463 296 E HA -0.087 4.264 4.350 0.002 0.000 0.201 296 E C 1.614 177.983 176.600 -0.385 0.000 1.045 296 E CA 0.322 56.496 56.400 -0.377 0.000 0.872 296 E CB 0.217 29.637 29.700 -0.467 0.000 0.797 296 E HN 0.117 nan 8.360 nan 0.000 0.538 297 V N -1.074 118.657 119.914 -0.303 0.000 3.528 297 V HA 0.261 4.382 4.120 0.002 0.000 0.294 297 V C 1.089 177.120 176.094 -0.105 0.000 1.404 297 V CA 0.979 63.139 62.300 -0.235 0.000 1.065 297 V CB 0.746 32.513 31.823 -0.093 0.000 0.904 297 V HN 0.368 nan 8.190 nan 0.000 0.435 298 G N -0.668 108.078 108.800 -0.090 0.000 2.485 298 G HA2 -0.172 3.789 3.960 0.002 0.000 0.181 298 G HA3 -0.172 3.789 3.960 0.002 0.000 0.181 298 G C 0.437 175.316 174.900 -0.034 0.000 0.999 298 G CA 0.205 45.277 45.100 -0.046 0.000 0.721 298 G HN 0.900 nan 8.290 nan 0.000 0.486 299 S N -0.619 115.052 115.700 -0.048 0.000 3.672 299 S HA -0.226 4.246 4.470 0.002 0.000 0.319 299 S C 0.829 175.409 174.600 -0.033 0.000 1.151 299 S CA 1.174 59.344 58.200 -0.050 0.000 0.911 299 S CB -2.350 60.802 63.200 -0.080 0.000 0.939 299 S HN 2.072 nan 8.310 nan 0.000 0.524 300 I N 0.088 120.649 120.570 -0.016 0.000 3.494 300 I HA 0.627 4.798 4.170 0.002 0.000 0.266 300 I C 1.505 177.617 176.117 -0.008 0.000 1.264 300 I CA 0.141 61.435 61.300 -0.010 0.000 1.230 300 I CB -0.541 37.456 38.000 -0.005 0.000 1.420 300 I HN 0.194 nan 8.210 nan 0.000 0.675 301 G N -0.249 108.548 108.800 -0.005 0.000 2.590 301 G HA2 0.413 4.374 3.960 0.002 0.000 0.276 301 G HA3 0.413 4.374 3.960 0.002 0.000 0.276 301 G C 0.724 175.629 174.900 0.008 0.000 1.337 301 G CA 0.750 45.851 45.100 0.002 0.000 1.030 301 G HN 1.909 nan 8.290 nan 0.000 0.534 302 A N -2.563 120.267 122.820 0.017 0.000 1.475 302 A HA -0.225 4.096 4.320 0.002 0.000 0.222 302 A C 1.489 179.089 177.584 0.026 0.000 0.487 302 A CA 2.759 54.807 52.037 0.019 0.000 1.107 302 A CB -2.014 16.990 19.000 0.007 0.000 1.460 302 A HN 2.203 nan 8.150 nan 0.000 0.719 303 T N -3.825 110.741 114.554 0.021 0.000 3.672 303 T HA 0.610 4.962 4.350 0.002 0.000 0.296 303 T C 0.818 175.531 174.700 0.022 0.000 0.979 303 T CA 0.885 63.001 62.100 0.026 0.000 1.013 303 T CB 0.256 69.134 68.868 0.018 0.000 1.184 303 T HN 2.017 nan 8.240 nan 0.000 0.477 304 G N 1.180 109.988 108.800 0.014 0.000 3.361 304 G HA2 0.258 4.219 3.960 0.002 0.000 0.200 304 G HA3 0.258 4.219 3.960 0.002 0.000 0.200 304 G C 0.719 175.601 174.900 -0.030 0.000 1.355 304 G CA 0.086 45.182 45.100 -0.008 0.000 0.798 304 G HN 0.358 nan 8.290 nan 0.000 0.803 305 M N 2.027 121.607 119.600 -0.033 0.000 2.371 305 M HA 0.275 4.756 4.480 0.002 0.000 0.246 305 M C 0.840 177.133 176.300 -0.011 0.000 1.103 305 M CA -0.018 55.249 55.300 -0.055 0.000 1.010 305 M CB 0.147 32.707 32.600 -0.067 0.000 1.457 305 M HN 0.334 nan 8.290 nan 0.000 0.486 306 Q N 0.084 119.899 119.800 0.025 0.000 2.839 306 Q HA 0.019 4.360 4.340 0.002 0.000 0.229 306 Q C 0.580 176.653 176.000 0.121 0.000 1.140 306 Q CA 0.614 56.455 55.803 0.063 0.000 1.077 306 Q CB -0.384 28.397 28.738 0.072 0.000 1.335 306 Q HN 0.113 nan 8.270 nan 0.000 0.610 307 S N -0.921 114.875 115.700 0.160 0.000 2.556 307 S HA 0.017 4.488 4.470 0.002 0.000 0.216 307 S C 1.134 175.908 174.600 0.290 0.000 0.970 307 S CA -0.184 58.181 58.200 0.275 0.000 0.912 307 S CB 0.034 63.405 63.200 0.285 0.000 0.790 307 S HN 0.521 nan 8.310 nan 0.000 0.504 308 K N 1.582 122.110 120.400 0.213 0.000 2.189 308 K HA -0.193 4.128 4.320 0.002 0.000 0.207 308 K C 1.526 178.271 176.600 0.241 0.000 1.046 308 K CA 1.494 57.893 56.287 0.188 0.000 0.928 308 K CB -0.372 32.222 32.500 0.157 0.000 0.720 308 K HN 0.498 nan 8.250 nan 0.000 0.458 309 F N -0.019 120.016 119.950 0.142 0.000 2.179 309 F HA -0.055 4.473 4.527 0.002 0.000 0.292 309 F C 2.050 177.945 175.800 0.158 0.000 1.089 309 F CA 0.652 58.733 58.000 0.135 0.000 1.295 309 F CB -0.595 38.464 39.000 0.098 0.000 1.041 309 F HN -0.020 nan 8.300 nan 0.000 0.487 310 F N 2.531 122.633 119.950 0.253 0.000 2.000 310 F HA -0.202 4.327 4.527 0.002 0.000 0.296 310 F C 1.804 177.568 175.800 -0.060 0.000 1.159 310 F CA 1.967 60.018 58.000 0.084 0.000 1.183 310 F CB -1.219 37.929 39.000 0.247 0.000 0.959 310 F HN 0.230 nan 8.300 nan 0.000 0.490 311 E N 0.261 120.475 120.200 0.024 0.000 2.860 311 E HA 0.032 4.383 4.350 0.002 0.000 0.318 311 E C 0.437 176.981 176.600 -0.093 0.000 1.481 311 E CA 0.301 56.630 56.400 -0.118 0.000 1.613 311 E CB -0.752 28.964 29.700 0.027 0.000 1.279 311 E HN 0.501 nan 8.360 nan 0.000 0.489 312 N N 0.517 119.114 118.700 -0.171 0.000 2.223 312 N HA -0.075 4.666 4.740 0.002 0.000 0.309 312 N C 0.840 176.228 175.510 -0.203 0.000 0.844 312 N CA 0.658 53.629 53.050 -0.133 0.000 0.672 312 N CB 0.010 38.486 38.487 -0.019 0.000 2.157 312 N HN 0.179 nan 8.380 nan 0.000 0.984 313 T N 0.942 115.325 114.554 -0.286 0.000 2.915 313 T HA 0.022 4.373 4.350 0.002 0.000 0.269 313 T C 1.887 176.466 174.700 -0.202 0.000 1.071 313 T CA 1.358 63.318 62.100 -0.233 0.000 1.132 313 T CB 0.178 68.711 68.868 -0.557 0.000 0.878 313 T HN 0.028 nan 8.240 nan 0.000 0.479 314 V N 1.666 121.417 119.914 -0.273 0.000 2.273 314 V HA -0.025 4.096 4.120 0.002 0.000 0.242 314 V C 2.913 178.900 176.094 -0.177 0.000 1.035 314 V CA 1.426 63.590 62.300 -0.226 0.000 1.013 314 V CB -1.250 30.389 31.823 -0.307 0.000 0.652 314 V HN 0.471 nan 8.190 nan 0.000 0.452 315 A N -0.575 122.136 122.820 -0.182 0.000 2.084 315 A HA -0.314 4.007 4.320 0.002 0.000 0.221 315 A C 2.092 179.569 177.584 -0.179 0.000 1.161 315 A CA 2.142 54.087 52.037 -0.153 0.000 0.653 315 A CB -0.509 18.411 19.000 -0.133 0.000 0.802 315 A HN 0.641 nan 8.150 nan 0.000 0.457 316 D N -0.866 119.396 120.400 -0.231 0.000 2.323 316 D HA 0.048 4.690 4.640 0.002 0.000 0.218 316 D C 1.786 177.985 176.300 -0.169 0.000 0.973 316 D CA 0.339 54.165 54.000 -0.290 0.000 0.890 316 D CB 0.058 40.507 40.800 -0.585 0.000 1.011 316 D HN 0.441 nan 8.370 nan 0.000 0.499 317 I N 1.273 121.780 120.570 -0.105 0.000 2.567 317 I HA -0.212 3.959 4.170 0.002 0.000 0.257 317 I C 2.569 178.652 176.117 -0.057 0.000 1.184 317 I CA 0.415 61.693 61.300 -0.038 0.000 1.451 317 I CB -0.117 37.881 38.000 -0.004 0.000 1.089 317 I HN 0.118 nan 8.210 nan 0.000 0.441 318 M N 0.013 119.564 119.600 -0.083 0.000 2.149 318 M HA -0.146 4.335 4.480 0.002 0.000 0.261 318 M C 1.223 177.483 176.300 -0.067 0.000 1.064 318 M CA 1.491 56.747 55.300 -0.073 0.000 1.102 318 M CB 0.125 32.676 32.600 -0.082 0.000 1.369 318 M HN 0.078 nan 8.290 nan 0.000 0.408 326 E N -0.059 120.121 120.200 -0.034 0.000 2.907 326 E HA 0.196 4.547 4.350 0.002 0.000 0.197 326 E C 0.268 176.847 176.600 -0.034 0.000 1.150 326 E CA -0.479 55.899 56.400 -0.037 0.000 1.134 326 E CB 0.485 30.163 29.700 -0.035 0.000 2.214 326 E HN -0.073 nan 8.360 nan 0.000 0.541 327 L N 3.212 124.418 121.223 -0.028 0.000 2.685 327 L HA -0.184 4.157 4.340 0.002 0.000 0.305 327 L C 1.577 178.440 176.870 -0.013 0.000 1.258 327 L CA 0.780 55.608 54.840 -0.020 0.000 0.876 327 L CB -0.009 42.040 42.059 -0.016 0.000 1.124 327 L HN 0.489 nan 8.230 nan 0.000 0.507 328 K N 3.128 123.525 120.400 -0.004 0.000 2.037 328 K HA -0.323 3.998 4.320 0.002 0.000 0.229 328 K C 1.665 178.285 176.600 0.032 0.000 1.040 328 K CA 2.799 59.094 56.287 0.014 0.000 0.981 328 K CB -0.606 31.920 32.500 0.043 0.000 0.749 328 K HN 0.750 nan 8.250 nan 0.000 0.451 329 L N -4.133 117.112 121.223 0.037 0.000 4.252 329 L HA -0.434 3.907 4.340 0.002 0.000 0.370 329 L C 0.888 177.810 176.870 0.087 0.000 0.743 329 L CA 3.275 58.147 54.840 0.053 0.000 2.767 329 L CB -1.040 41.055 42.059 0.061 0.000 0.809 329 L HN 0.357 nan 8.230 nan 0.000 0.696 330 R N -1.472 119.089 120.500 0.103 0.000 1.384 330 R HA -0.320 4.021 4.340 0.002 0.000 0.053 330 R C 1.627 178.034 176.300 0.177 0.000 0.951 330 R CA 2.430 58.614 56.100 0.140 0.000 1.970 330 R CB -2.156 28.216 30.300 0.120 0.000 0.294 330 R HN 0.640 nan 8.270 nan 0.000 0.723 331 K N 1.040 121.546 120.400 0.177 0.000 2.184 331 K HA -0.167 4.154 4.320 0.002 0.000 0.210 331 K C 2.048 178.807 176.600 0.265 0.000 1.048 331 K CA 2.426 58.857 56.287 0.240 0.000 0.931 331 K CB -0.716 31.933 32.500 0.248 0.000 0.718 331 K HN 0.573 nan 8.250 nan 0.000 0.465 332 A N 0.533 123.503 122.820 0.251 0.000 1.881 332 A HA -0.262 4.059 4.320 0.002 0.000 0.219 332 A C 2.183 179.979 177.584 0.355 0.000 1.215 332 A CA 2.240 54.470 52.037 0.322 0.000 0.648 332 A CB -0.841 18.358 19.000 0.332 0.000 0.832 332 A HN 0.269 nan 8.150 nan 0.000 0.455 333 L N -3.145 118.189 121.223 0.184 0.000 2.068 333 L HA -0.089 4.252 4.340 0.002 0.000 0.204 333 L C 2.564 179.540 176.870 0.177 0.000 1.076 333 L CA 1.396 56.279 54.840 0.072 0.000 0.753 333 L CB -0.725 41.229 42.059 -0.175 0.000 0.910 333 L HN 0.529 nan 8.230 nan 0.000 0.439 334 Y N 1.474 121.845 120.300 0.119 0.000 2.241 334 Y HA -0.250 4.302 4.550 0.002 0.000 0.286 334 Y C 1.900 177.851 175.900 0.086 0.000 1.166 334 Y CA 1.517 59.688 58.100 0.119 0.000 1.203 334 Y CB -0.182 38.347 38.460 0.115 0.000 0.977 334 Y HN 0.229 nan 8.280 nan 0.000 0.529 335 N N 0.265 119.042 118.700 0.128 0.000 2.295 335 N HA 0.077 4.818 4.740 0.002 0.000 0.221 335 N C -0.408 175.112 175.510 0.017 0.000 1.129 335 N CA 0.283 53.345 53.050 0.020 0.000 0.836 335 N CB 0.291 38.816 38.487 0.063 0.000 1.040 335 N HN 0.098 nan 8.380 nan 0.000 0.494 336 S N 0.348 116.077 115.700 0.047 0.000 2.713 336 S HA 0.386 4.857 4.470 0.002 0.000 0.283 336 S C 0.102 174.700 174.600 -0.003 0.000 1.161 336 S CA -0.615 57.641 58.200 0.094 0.000 0.999 336 S CB 1.823 65.145 63.200 0.203 0.000 1.039 336 S HN 0.124 nan 8.310 nan 0.000 0.548 337 E N 0.894 121.126 120.200 0.052 0.000 2.218 337 E HA 0.438 4.789 4.350 0.002 0.000 0.263 337 E C -0.964 175.778 176.600 0.238 0.000 0.879 337 E CA -0.231 56.213 56.400 0.074 0.000 0.762 337 E CB 2.094 31.934 29.700 0.234 0.000 1.166 337 E HN 0.455 nan 8.360 nan 0.000 0.415 338 M N 3.125 122.813 119.600 0.146 0.000 2.724 338 M HA 0.463 4.944 4.480 0.002 0.000 0.310 338 M C -1.503 174.856 176.300 0.098 0.000 1.217 338 M CA -0.918 54.465 55.300 0.139 0.000 0.894 338 M CB 1.252 33.849 32.600 -0.005 0.000 1.719 338 M HN 0.462 nan 8.290 nan 0.000 0.479 339 L N 2.359 123.548 121.223 -0.056 0.000 2.678 339 L HA 0.328 4.669 4.340 0.002 0.000 0.250 339 L C -0.545 176.189 176.870 -0.228 0.000 1.455 339 L CA 0.183 54.883 54.840 -0.233 0.000 0.823 339 L CB 0.861 42.597 42.059 -0.537 0.000 1.107 339 L HN 0.752 nan 8.230 nan 0.000 0.514 340 S N 0.752 116.364 115.700 -0.146 0.000 2.507 340 S HA 0.263 4.734 4.470 0.002 0.000 0.299 340 S C 0.492 175.013 174.600 -0.131 0.000 1.214 340 S CA 0.041 58.160 58.200 -0.135 0.000 1.137 340 S CB -0.172 62.967 63.200 -0.102 0.000 1.009 340 S HN 0.595 nan 8.310 nan 0.000 0.512 341 S N 3.723 119.342 115.700 -0.136 0.000 2.593 341 S HA 0.767 5.238 4.470 0.002 0.000 0.297 341 S C -0.995 173.577 174.600 -0.047 0.000 1.112 341 S CA -0.809 57.340 58.200 -0.084 0.000 1.043 341 S CB 1.829 65.027 63.200 -0.004 0.000 1.054 341 S HN 0.706 nan 8.310 nan 0.000 0.516 342 D N 0.211 120.593 120.400 -0.029 0.000 2.745 342 D HA 0.267 4.908 4.640 0.002 0.000 0.221 342 D C -0.308 175.988 176.300 -0.007 0.000 1.237 342 D CA -0.528 53.468 54.000 -0.008 0.000 0.781 342 D CB 1.871 42.708 40.800 0.061 0.000 1.575 342 D HN 0.718 nan 8.370 nan 0.000 0.482 343 V N 0.891 120.802 119.914 -0.004 0.000 3.061 343 V HA 0.537 4.658 4.120 0.002 0.000 0.306 343 V C 0.294 176.382 176.094 -0.010 0.000 1.118 343 V CA 0.013 62.309 62.300 -0.007 0.000 1.231 343 V CB 0.537 32.358 31.823 -0.004 0.000 0.956 343 V HN 0.461 nan 8.190 nan 0.000 0.499 344 S N 1.702 117.393 115.700 -0.016 0.000 2.677 344 S HA 0.840 5.311 4.470 0.002 0.000 0.304 344 S C 0.016 174.600 174.600 -0.028 0.000 1.108 344 S CA -0.205 57.982 58.200 -0.020 0.000 0.944 344 S CB 1.737 64.932 63.200 -0.009 0.000 1.127 344 S HN 1.492 nan 8.310 nan 0.000 0.511 345 A N 1.078 123.876 122.820 -0.037 0.000 2.354 345 A HA 0.675 4.996 4.320 0.002 0.000 0.281 345 A C 0.282 177.842 177.584 -0.040 0.000 1.174 345 A CA -0.481 51.526 52.037 -0.050 0.000 0.828 345 A CB -0.406 18.554 19.000 -0.067 0.000 1.099 345 A HN 0.966 nan 8.150 nan 0.000 0.516 346 A N 2.415 125.212 122.820 -0.038 0.000 2.340 346 A HA 0.547 4.869 4.320 0.002 0.000 0.268 346 A C -0.094 177.448 177.584 -0.070 0.000 1.100 346 A CA -0.492 51.524 52.037 -0.035 0.000 0.803 346 A CB -0.001 19.003 19.000 0.008 0.000 1.043 346 A HN 1.079 nan 8.150 nan 0.000 0.488 347 F N 2.328 122.089 119.950 -0.315 0.000 2.590 347 F HA 0.096 4.625 4.527 0.002 0.000 0.389 347 F C 0.357 176.080 175.800 -0.129 0.000 1.049 347 F CA 0.515 58.321 58.000 -0.323 0.000 1.199 347 F CB 0.346 38.896 39.000 -0.751 0.000 1.058 347 F HN 0.573 nan 8.300 nan 0.000 0.556 348 D N 9.103 129.136 120.400 -0.612 0.000 2.280 348 D HA 0.208 4.849 4.640 0.002 0.000 0.236 348 D C -1.746 174.280 176.300 -0.457 0.000 1.082 348 D CA -2.192 51.613 54.000 -0.324 0.000 0.834 348 D CB 1.851 42.572 40.800 -0.131 0.000 1.100 348 D HN 0.301 nan 8.370 nan 0.000 0.486 349 P HA -0.063 nan 4.420 nan 0.000 0.236 349 P C 0.566 177.813 177.300 -0.089 0.000 1.172 349 P CA 0.422 63.529 63.100 0.011 0.000 0.759 349 P CB 0.633 32.419 31.700 0.144 0.000 0.843 350 N N -0.875 117.733 118.700 -0.154 0.000 2.409 350 N HA -0.023 4.718 4.740 0.002 0.000 0.174 350 N C -0.149 174.953 175.510 -0.681 0.000 1.037 350 N CA 0.773 53.611 53.050 -0.354 0.000 0.898 350 N CB 0.087 38.389 38.487 -0.309 0.000 1.010 350 N HN 0.287 nan 8.380 nan 0.000 0.445 351 Y N 0.287 120.480 120.300 -0.178 0.000 2.628 351 Y HA 0.325 4.876 4.550 0.001 0.000 0.354 351 Y C -1.777 173.959 175.900 -0.272 0.000 1.061 351 Y CA -1.608 56.392 58.100 -0.166 0.000 1.251 351 Y CB 1.654 40.031 38.460 -0.139 0.000 1.098 351 Y HN -0.017 nan 8.280 nan 0.000 0.626 352 P HA -0.060 nan 4.420 nan 0.000 0.219 352 P C 0.426 177.784 177.300 0.096 0.000 1.154 352 P CA 1.077 64.134 63.100 -0.072 0.000 0.826 352 P CB 0.597 32.421 31.700 0.207 0.000 0.795 353 N N 0.244 118.992 118.700 0.080 0.000 2.635 353 N HA -0.061 4.680 4.740 0.002 0.000 0.191 353 N C 1.572 177.125 175.510 0.073 0.000 1.155 353 N CA 0.365 53.467 53.050 0.086 0.000 0.927 353 N CB -0.392 38.135 38.487 0.067 0.000 0.976 353 N HN 0.105 nan 8.380 nan 0.000 0.448 354 V N -0.215 119.731 119.914 0.053 0.000 3.506 354 V HA 0.197 4.318 4.120 0.002 0.000 0.263 354 V C 0.598 176.719 176.094 0.045 0.000 1.203 354 V CA 0.593 62.912 62.300 0.031 0.000 1.133 354 V CB 0.089 31.909 31.823 -0.006 0.000 0.802 354 V HN 0.108 nan 8.190 nan 0.000 0.459 355 M N -0.698 118.958 119.600 0.093 0.000 2.662 355 M HA 0.402 4.884 4.480 0.002 0.000 0.310 355 M C 0.507 176.921 176.300 0.190 0.000 1.204 355 M CA -0.338 55.049 55.300 0.145 0.000 0.891 355 M CB 1.931 34.646 32.600 0.191 0.000 1.732 355 M HN -0.196 nan 8.290 nan 0.000 0.467 356 E N 1.062 121.353 120.200 0.151 0.000 2.485 356 E HA -0.067 4.284 4.350 0.002 0.000 0.194 356 E C 0.330 177.000 176.600 0.116 0.000 1.098 356 E CA 0.398 56.871 56.400 0.122 0.000 0.878 356 E CB 0.198 29.955 29.700 0.095 0.000 0.939 356 E HN 0.645 nan 8.360 nan 0.000 0.503 357 K N -0.054 120.440 120.400 0.157 0.000 11.088 357 K HA -0.283 4.039 4.320 0.002 0.000 0.518 357 K C 0.061 176.717 176.600 0.093 0.000 0.411 357 K CA 2.161 58.470 56.287 0.037 0.000 1.873 357 K CB -0.931 31.563 32.500 -0.010 0.000 0.794 357 K HN 0.130 nan 8.250 nan 0.000 1.246 358 R N 1.151 121.673 120.500 0.037 0.000 2.641 358 R HA 0.210 4.551 4.340 0.002 0.000 0.269 358 R C 0.123 176.465 176.300 0.070 0.000 1.074 358 R CA 0.636 56.744 56.100 0.013 0.000 1.133 358 R CB 0.109 30.387 30.300 -0.037 0.000 1.029 358 R HN 0.595 nan 8.270 nan 0.000 0.488 359 N N -0.137 118.608 118.700 0.077 0.000 2.818 359 N HA -0.157 4.584 4.740 0.002 0.000 0.250 359 N C -1.334 174.249 175.510 0.121 0.000 1.108 359 N CA 1.095 54.205 53.050 0.101 0.000 0.745 359 N CB -0.769 37.770 38.487 0.086 0.000 1.104 359 N HN 0.443 nan 8.380 nan 0.000 0.557 360 S N -0.428 115.374 115.700 0.171 0.000 2.536 360 S HA 0.707 5.178 4.470 0.002 0.000 0.287 360 S C 0.019 174.706 174.600 0.145 0.000 1.101 360 S CA -0.456 57.816 58.200 0.121 0.000 0.950 360 S CB 2.510 65.760 63.200 0.084 0.000 1.056 360 S HN 0.430 nan 8.310 nan 0.000 0.481 361 A N 2.070 124.931 122.820 0.068 0.000 2.388 361 A HA 0.640 4.961 4.320 0.002 0.000 0.257 361 A C -1.281 176.296 177.584 -0.011 0.000 1.095 361 A CA 0.093 52.201 52.037 0.120 0.000 0.791 361 A CB -0.109 18.941 19.000 0.083 0.000 1.029 361 A HN 0.697 nan 8.150 nan 0.000 0.489 362 Y N 0.616 120.995 120.300 0.131 0.000 2.468 362 Y HA 0.401 4.952 4.550 0.002 0.000 0.342 362 Y C 0.262 176.241 175.900 0.131 0.000 1.021 362 Y CA -0.653 57.531 58.100 0.140 0.000 1.079 362 Y CB 1.785 40.307 38.460 0.102 0.000 1.226 362 Y HN 0.589 nan 8.280 nan 0.000 0.460 363 L N 3.092 124.475 121.223 0.268 0.000 2.678 363 L HA 0.196 4.537 4.340 0.002 0.000 0.276 363 L C 0.925 177.951 176.870 0.260 0.000 1.142 363 L CA 1.288 56.263 54.840 0.226 0.000 0.961 363 L CB -0.513 41.674 42.059 0.214 0.000 1.291 363 L HN 1.058 nan 8.230 nan 0.000 0.476 364 G N 2.620 111.548 108.800 0.212 0.000 2.168 364 G HA2 -0.235 3.726 3.960 0.002 0.000 0.197 364 G HA3 -0.235 3.726 3.960 0.002 0.000 0.197 364 G C 0.684 175.643 174.900 0.099 0.000 0.997 364 G CA -0.219 45.003 45.100 0.202 0.000 0.658 364 G HN 0.579 nan 8.290 nan 0.000 0.513 365 K N 0.882 121.341 120.400 0.099 0.000 2.577 365 K HA 0.471 4.792 4.320 0.002 0.000 0.210 365 K C 1.296 177.861 176.600 -0.059 0.000 1.048 365 K CA 0.460 56.760 56.287 0.023 0.000 1.188 365 K CB 0.323 32.879 32.500 0.094 0.000 0.910 365 K HN 1.350 nan 8.250 nan 0.000 0.483 366 G N 1.693 110.459 108.800 -0.056 0.000 2.582 366 G HA2 -0.241 3.720 3.960 0.002 0.000 0.222 366 G HA3 -0.241 3.720 3.960 0.002 0.000 0.222 366 G C -0.622 174.279 174.900 0.002 0.000 1.311 366 G CA -0.809 44.254 45.100 -0.061 0.000 0.915 366 G HN 0.241 nan 8.290 nan 0.000 0.528 367 I N 0.107 120.701 120.570 0.039 0.000 2.638 367 I HA 0.469 4.640 4.170 0.002 0.000 0.286 367 I C 0.750 176.962 176.117 0.158 0.000 1.088 367 I CA -0.736 60.589 61.300 0.043 0.000 1.397 367 I CB 0.788 38.797 38.000 0.015 0.000 1.414 367 I HN 0.474 nan 8.210 nan 0.000 0.566 368 V N 7.445 127.394 119.914 0.057 0.000 2.539 368 V HA 0.343 4.464 4.120 0.002 0.000 0.292 368 V C -0.533 175.552 176.094 -0.015 0.000 1.045 368 V CA -0.335 62.029 62.300 0.107 0.000 0.945 368 V CB 1.303 33.155 31.823 0.048 0.000 0.993 368 V HN 0.433 nan 8.190 nan 0.000 0.464 369 F N 2.799 122.786 119.950 0.062 0.000 2.507 369 F HA 0.538 5.067 4.527 0.002 0.000 0.325 369 F C 0.326 176.121 175.800 -0.007 0.000 1.116 369 F CA -0.662 57.345 58.000 0.012 0.000 0.930 369 F CB 1.953 40.946 39.000 -0.011 0.000 1.146 369 F HN 0.402 nan 8.300 nan 0.000 0.447 370 N N 3.936 122.673 118.700 0.062 0.000 2.573 370 N HA 0.138 4.879 4.740 0.002 0.000 0.262 370 N C 0.671 176.165 175.510 -0.026 0.000 1.029 370 N CA -0.417 52.617 53.050 -0.027 0.000 0.882 370 N CB 2.128 40.581 38.487 -0.057 0.000 1.204 370 N HN 0.680 nan 8.380 nan 0.000 0.519 371 K N 2.009 122.366 120.400 -0.072 0.000 2.026 371 K HA -0.144 4.178 4.320 0.002 0.000 0.208 371 K C -0.120 176.530 176.600 0.084 0.000 1.048 371 K CA 1.615 57.918 56.287 0.026 0.000 0.929 371 K CB 0.140 32.682 32.500 0.071 0.000 0.713 371 K HN 0.611 nan 8.250 nan 0.000 0.439 372 Y N -2.032 118.312 120.300 0.073 0.000 2.581 372 Y HA 0.533 5.084 4.550 0.002 0.000 0.345 372 Y C -1.256 174.673 175.900 0.048 0.000 1.036 372 Y CA -1.076 57.056 58.100 0.054 0.000 1.042 372 Y CB 1.798 40.284 38.460 0.042 0.000 1.289 372 Y HN -0.064 nan 8.280 nan 0.000 0.471 373 T N -0.710 113.986 114.554 0.236 0.000 3.424 373 T HA 0.613 4.965 4.350 0.002 0.000 0.293 373 T C -0.353 174.424 174.700 0.127 0.000 0.788 373 T CA -0.170 62.017 62.100 0.144 0.000 1.337 373 T CB 0.126 69.030 68.868 0.060 0.000 0.948 373 T HN 1.345 nan 8.240 nan 0.000 0.534 374 G N 1.235 110.118 108.800 0.139 0.000 3.302 374 G HA2 0.819 4.780 3.960 0.002 0.000 0.170 374 G HA3 0.819 4.780 3.960 0.002 0.000 0.170 374 G C -0.430 174.498 174.900 0.047 0.000 1.119 374 G CA -0.391 44.749 45.100 0.066 0.000 0.826 374 G HN 0.581 nan 8.290 nan 0.000 0.646 375 S N -1.121 114.591 115.700 0.020 0.000 4.333 375 S HA 0.377 4.848 4.470 0.002 0.000 0.203 375 S C 0.094 174.697 174.600 0.005 0.000 1.107 375 S CA -0.699 57.508 58.200 0.012 0.000 1.753 375 S CB 0.181 63.379 63.200 -0.003 0.000 1.009 375 S HN 0.251 nan 8.310 nan 0.000 0.779 376 R N 2.344 122.840 120.500 -0.007 0.000 2.842 376 R HA 0.248 4.589 4.340 0.002 0.000 0.260 376 R C 0.484 176.769 176.300 -0.024 0.000 1.495 376 R CA 0.704 56.797 56.100 -0.012 0.000 1.024 376 R CB -1.209 29.083 30.300 -0.014 0.000 1.147 376 R HN 0.944 nan 8.270 nan 0.000 0.553 377 G N 2.162 110.944 108.800 -0.030 0.000 2.325 377 G HA2 -0.308 3.653 3.960 0.002 0.000 0.248 377 G HA3 -0.308 3.653 3.960 0.002 0.000 0.248 377 G C 0.260 175.111 174.900 -0.081 0.000 1.108 377 G CA 0.063 45.127 45.100 -0.059 0.000 0.881 377 G HN 0.687 nan 8.290 nan 0.000 0.494 378 K N -1.896 118.460 120.400 -0.074 0.000 3.193 378 K HA -0.229 4.093 4.320 0.002 0.000 0.294 378 K C 0.909 177.484 176.600 -0.042 0.000 1.185 378 K CA 1.005 57.251 56.287 -0.067 0.000 0.866 378 K CB -1.595 30.795 32.500 -0.182 0.000 1.227 378 K HN 1.242 nan 8.250 nan 0.000 0.467 379 S N 0.482 116.157 115.700 -0.041 0.000 2.537 379 S HA 0.343 4.814 4.470 0.002 0.000 0.286 379 S C 1.006 175.568 174.600 -0.063 0.000 1.299 379 S CA 0.796 58.965 58.200 -0.052 0.000 1.067 379 S CB 0.622 63.794 63.200 -0.046 0.000 0.864 379 S HN 0.764 nan 8.310 nan 0.000 0.494 380 G N 3.426 112.162 108.800 -0.106 0.000 2.381 380 G HA2 -0.119 3.843 3.960 0.002 0.000 0.281 380 G HA3 -0.119 3.843 3.960 0.002 0.000 0.281 380 G C 0.163 174.964 174.900 -0.165 0.000 0.984 380 G CA 0.068 45.062 45.100 -0.177 0.000 1.339 380 G HN 2.093 nan 8.290 nan 0.000 0.485 381 C N 0.018 119.223 119.300 -0.158 0.000 3.224 381 C HA 0.711 5.173 4.460 0.002 0.000 0.348 381 C C -0.139 174.864 174.990 0.022 0.000 1.242 381 C CA -1.149 57.850 59.018 -0.032 0.000 1.180 381 C CB 1.477 29.248 27.740 0.052 0.000 1.458 381 C HN 1.029 nan 8.230 nan 0.000 0.485 382 N N 1.004 119.778 118.700 0.122 0.000 2.514 382 N HA 0.339 5.080 4.740 0.002 0.000 0.277 382 N C -1.362 174.221 175.510 0.121 0.000 1.126 382 N CA 0.408 53.532 53.050 0.125 0.000 0.978 382 N CB 1.362 39.939 38.487 0.151 0.000 1.106 382 N HN 0.893 nan 8.380 nan 0.000 0.461 383 D N 1.964 122.429 120.400 0.107 0.000 2.441 383 D HA 0.388 5.029 4.640 0.002 0.000 0.231 383 D C -0.529 175.845 176.300 0.122 0.000 1.073 383 D CA -0.428 53.654 54.000 0.137 0.000 0.850 383 D CB 1.085 41.952 40.800 0.112 0.000 1.062 383 D HN 0.615 nan 8.370 nan 0.000 0.524 384 A N 4.105 127.011 122.820 0.143 0.000 2.511 384 A HA 0.178 4.499 4.320 0.002 0.000 0.242 384 A C 0.414 178.086 177.584 0.148 0.000 1.069 384 A CA -0.245 51.885 52.037 0.155 0.000 0.763 384 A CB 0.150 19.268 19.000 0.196 0.000 1.001 384 A HN 0.652 nan 8.150 nan 0.000 0.498 385 N N 3.775 122.563 118.700 0.147 0.000 2.520 385 N HA 0.162 4.904 4.740 0.002 0.000 0.273 385 N C -1.638 173.954 175.510 0.137 0.000 1.155 385 N CA -1.380 51.744 53.050 0.123 0.000 0.967 385 N CB 0.972 39.517 38.487 0.096 0.000 1.092 385 N HN 0.440 nan 8.380 nan 0.000 0.457 386 P HA -0.189 nan 4.420 nan 0.000 0.215 386 P C 0.924 178.255 177.300 0.052 0.000 1.153 386 P CA 1.520 64.657 63.100 0.062 0.000 0.853 386 P CB 0.330 32.062 31.700 0.053 0.000 0.788 387 E N -0.245 119.997 120.200 0.071 0.000 2.097 387 E HA -0.245 4.106 4.350 0.002 0.000 0.196 387 E C 2.211 178.871 176.600 0.101 0.000 1.000 387 E CA 1.309 57.750 56.400 0.068 0.000 0.804 387 E CB -1.680 28.063 29.700 0.072 0.000 0.740 387 E HN 0.311 nan 8.360 nan 0.000 0.454 388 Y N 1.797 122.097 120.300 -0.001 0.000 2.220 388 Y HA -0.032 4.519 4.550 0.002 0.000 0.291 388 Y C 2.315 178.204 175.900 -0.018 0.000 1.129 388 Y CA 0.844 58.947 58.100 0.006 0.000 1.161 388 Y CB -0.285 38.189 38.460 0.023 0.000 0.997 388 Y HN -0.101 nan 8.280 nan 0.000 0.522 389 I N 0.027 120.545 120.570 -0.085 0.000 2.127 389 I HA -0.360 3.812 4.170 0.002 0.000 0.241 389 I C 2.697 178.622 176.117 -0.321 0.000 1.075 389 I CA 1.351 62.501 61.300 -0.249 0.000 1.334 389 I CB -0.949 36.977 38.000 -0.123 0.000 1.040 389 I HN 0.284 nan 8.210 nan 0.000 0.405 390 A N 0.458 123.167 122.820 -0.185 0.000 1.892 390 A HA -0.260 4.062 4.320 0.002 0.000 0.218 390 A C 2.257 179.721 177.584 -0.200 0.000 1.188 390 A CA 1.830 53.766 52.037 -0.169 0.000 0.631 390 A CB -0.573 18.381 19.000 -0.077 0.000 0.822 390 A HN 0.383 nan 8.150 nan 0.000 0.447 391 E N -0.046 120.051 120.200 -0.172 0.000 2.038 391 E HA -0.193 4.158 4.350 0.002 0.000 0.195 391 E C 2.084 178.548 176.600 -0.227 0.000 1.000 391 E CA 1.327 57.637 56.400 -0.150 0.000 0.803 391 E CB -0.541 29.110 29.700 -0.080 0.000 0.750 391 E HN 0.695 nan 8.360 nan 0.000 0.448 392 L N 0.356 121.353 121.223 -0.376 0.000 2.079 392 L HA -0.219 4.122 4.340 0.002 0.000 0.210 392 L C 2.700 179.273 176.870 -0.494 0.000 1.081 392 L CA 1.257 55.853 54.840 -0.408 0.000 0.752 392 L CB -0.381 41.351 42.059 -0.545 0.000 0.896 392 L HN 0.070 nan 8.230 nan 0.000 0.433 393 R N -0.378 119.774 120.500 -0.580 0.000 2.082 393 R HA -0.194 4.147 4.340 0.002 0.000 0.234 393 R C 2.458 178.581 176.300 -0.295 0.000 1.136 393 R CA 1.626 57.364 56.100 -0.603 0.000 0.935 393 R CB -0.468 29.559 30.300 -0.454 0.000 0.842 393 R HN 0.249 nan 8.270 nan 0.000 0.430 394 R N 1.045 121.431 120.500 -0.190 0.000 2.112 394 R HA -0.206 4.136 4.340 0.002 0.000 0.242 394 R C 2.246 178.499 176.300 -0.077 0.000 1.137 394 R CA 1.991 58.033 56.100 -0.096 0.000 0.944 394 R CB -0.438 29.819 30.300 -0.073 0.000 0.857 394 R HN 0.226 nan 8.270 nan 0.000 0.435 395 I N 0.873 121.389 120.570 -0.091 0.000 2.127 395 I HA -0.304 3.867 4.170 0.002 0.000 0.241 395 I C 1.894 177.989 176.117 -0.036 0.000 1.075 395 I CA 1.252 62.526 61.300 -0.042 0.000 1.334 395 I CB -0.262 37.736 38.000 -0.003 0.000 1.040 395 I HN 0.217 nan 8.210 nan 0.000 0.405 396 L N 0.333 121.500 121.223 -0.094 0.000 2.737 396 L HA -0.033 4.309 4.340 0.002 0.000 0.246 396 L C 1.702 178.585 176.870 0.022 0.000 1.153 396 L CA 0.159 54.968 54.840 -0.052 0.000 0.920 396 L CB -0.444 41.519 42.059 -0.160 0.000 1.090 396 L HN 0.179 nan 8.230 nan 0.000 0.430 397 S N -1.349 114.357 115.700 0.009 0.000 2.691 397 S HA -0.002 4.470 4.470 0.002 0.000 0.241 397 S C 1.864 176.480 174.600 0.027 0.000 1.077 397 S CA -0.241 57.987 58.200 0.046 0.000 0.900 397 S CB 0.270 63.491 63.200 0.035 0.000 0.805 397 S HN 0.266 nan 8.310 nan 0.000 0.529 398 K N 1.949 122.357 120.400 0.012 0.000 1.969 398 K HA -0.094 4.227 4.320 0.002 0.000 0.216 398 K C 0.998 177.609 176.600 0.018 0.000 1.048 398 K CA 1.489 57.783 56.287 0.012 0.000 0.948 398 K CB -0.372 32.132 32.500 0.006 0.000 0.726 398 K HN 0.161 nan 8.250 nan 0.000 0.442 399 E N 1.597 121.808 120.200 0.019 0.000 2.505 399 E HA -0.052 4.299 4.350 0.002 0.000 0.197 399 E C 0.868 177.482 176.600 0.023 0.000 1.111 399 E CA 0.339 56.752 56.400 0.022 0.000 0.887 399 E CB -0.209 29.504 29.700 0.022 0.000 0.913 399 E HN 0.439 nan 8.360 nan 0.000 0.517 400 S N -0.831 114.886 115.700 0.028 0.000 3.973 400 S HA -0.305 4.166 4.470 0.002 0.000 0.627 400 S C -0.136 174.487 174.600 0.039 0.000 2.126 400 S CA 0.803 59.022 58.200 0.031 0.000 4.069 400 S CB -0.866 62.350 63.200 0.027 0.000 0.220 400 S HN 0.389 nan 8.310 nan 0.000 0.739 401 V N 0.598 120.522 119.914 0.015 0.000 3.401 401 V HA -0.118 4.003 4.120 0.002 0.000 0.488 401 V C -0.243 175.875 176.094 0.040 0.000 0.682 401 V CA 0.746 63.048 62.300 0.005 0.000 2.033 401 V CB -1.557 30.274 31.823 0.013 0.000 2.477 401 V HN 0.963 nan 8.190 nan 0.000 0.503 402 N N 5.846 124.518 118.700 -0.047 0.000 2.499 402 N HA 0.743 5.485 4.740 0.002 0.000 0.281 402 N C -0.345 175.159 175.510 -0.010 0.000 1.098 402 N CA -0.298 52.678 53.050 -0.124 0.000 0.979 402 N CB 0.874 39.225 38.487 -0.226 0.000 1.121 402 N HN 0.800 nan 8.380 nan 0.000 0.466 403 W N 0.900 122.090 121.300 -0.183 0.000 3.033 403 W HA 0.539 5.200 4.660 0.002 0.000 0.336 403 W C -1.293 175.071 176.519 -0.258 0.000 1.173 403 W CA -0.960 56.312 57.345 -0.122 0.000 1.185 403 W CB 0.686 30.097 29.460 -0.082 0.000 1.425 403 W HN 0.509 nan 8.180 nan 0.000 0.536 404 Q N 0.894 120.756 119.800 0.102 0.000 2.377 404 Q HA 0.544 4.885 4.340 0.002 0.000 0.279 404 Q C -1.678 174.518 176.000 0.326 0.000 1.049 404 Q CA -0.684 55.082 55.803 -0.061 0.000 0.825 404 Q CB 2.642 31.382 28.738 0.003 0.000 1.401 404 Q HN 0.384 nan 8.270 nan 0.000 0.404 405 T N 0.317 115.088 114.554 0.362 0.000 2.867 405 T HA 0.821 5.173 4.350 0.002 0.000 0.282 405 T C -1.058 173.786 174.700 0.240 0.000 1.000 405 T CA 0.085 62.385 62.100 0.333 0.000 1.042 405 T CB 1.195 70.255 68.868 0.320 0.000 0.973 405 T HN 0.751 nan 8.240 nan 0.000 0.465 406 A N 3.426 126.335 122.820 0.148 0.000 2.532 406 A HA 0.842 5.163 4.320 0.002 0.000 0.290 406 A C -0.990 176.596 177.584 0.003 0.000 1.143 406 A CA -0.744 51.349 52.037 0.094 0.000 0.728 406 A CB 1.683 20.738 19.000 0.092 0.000 1.317 406 A HN 0.798 nan 8.150 nan 0.000 0.414 407 E N -0.195 120.011 120.200 0.010 0.000 2.314 407 E HA 0.458 4.809 4.350 0.002 0.000 0.272 407 E C -1.848 174.764 176.600 0.021 0.000 0.884 407 E CA -0.776 55.613 56.400 -0.019 0.000 0.753 407 E CB 1.886 31.601 29.700 0.024 0.000 1.213 407 E HN 0.536 nan 8.360 nan 0.000 0.432 408 L N 4.247 125.483 121.223 0.021 0.000 2.404 408 L HA 0.393 4.735 4.340 0.002 0.000 0.277 408 L C 0.072 176.959 176.870 0.029 0.000 1.184 408 L CA 1.164 56.014 54.840 0.017 0.000 1.013 408 L CB -0.163 41.900 42.059 0.006 0.000 1.318 408 L HN 0.688 nan 8.230 nan 0.000 0.435 409 G N 3.684 112.504 108.800 0.034 0.000 2.731 409 G HA2 -0.242 3.719 3.960 0.002 0.000 0.686 409 G HA3 -0.242 3.719 3.960 0.002 0.000 0.686 409 G C -0.439 174.497 174.900 0.059 0.000 1.395 409 G CA -0.250 44.873 45.100 0.039 0.000 0.870 409 G HN 0.949 nan 8.290 nan 0.000 0.591 410 K N 1.894 122.332 120.400 0.063 0.000 2.319 410 K HA 0.389 4.710 4.320 0.002 0.000 0.277 410 K C 1.679 178.314 176.600 0.059 0.000 1.111 410 K CA -0.210 56.118 56.287 0.067 0.000 1.093 410 K CB 0.354 32.893 32.500 0.065 0.000 0.910 410 K HN 1.326 nan 8.250 nan 0.000 0.452 411 V N 1.747 121.704 119.914 0.072 0.000 0.689 411 V HA -0.450 3.671 4.120 0.002 0.000 0.092 411 V C 0.991 177.112 176.094 0.046 0.000 0.824 411 V CA 2.101 64.440 62.300 0.065 0.000 3.107 411 V CB -0.857 30.996 31.823 0.049 0.000 0.218 411 V HN 0.982 nan 8.190 nan 0.000 0.142 412 D N 0.680 121.099 120.400 0.032 0.000 2.924 412 D HA 0.031 4.672 4.640 0.002 0.000 0.239 412 D C 1.215 177.526 176.300 0.018 0.000 1.198 412 D CA 0.383 54.395 54.000 0.021 0.000 0.958 412 D CB 0.383 41.191 40.800 0.014 0.000 1.169 412 D HN 0.447 nan 8.370 nan 0.000 0.438 413 Q N -0.238 119.574 119.800 0.021 0.000 2.263 413 Q HA 0.201 4.543 4.340 0.002 0.000 0.218 413 Q C 1.093 177.095 176.000 0.002 0.000 0.992 413 Q CA 0.248 56.058 55.803 0.012 0.000 0.844 413 Q CB -0.384 28.363 28.738 0.015 0.000 1.126 413 Q HN 0.272 nan 8.270 nan 0.000 0.547 414 G N -0.490 108.310 108.800 -0.001 0.000 2.502 414 G HA2 0.524 4.485 3.960 0.002 0.000 0.305 414 G HA3 0.524 4.485 3.960 0.002 0.000 0.305 414 G C -0.362 174.537 174.900 -0.002 0.000 1.190 414 G CA 0.085 45.178 45.100 -0.012 0.000 0.933 414 G HN 0.295 nan 8.290 nan 0.000 0.503 415 G N -1.837 106.958 108.800 -0.009 0.000 2.461 415 G HA2 0.702 4.663 3.960 0.002 0.000 0.329 415 G HA3 0.702 4.663 3.960 0.002 0.000 0.329 415 G C -0.211 174.688 174.900 -0.001 0.000 1.170 415 G CA -0.020 45.079 45.100 -0.002 0.000 0.935 415 G HN 1.060 nan 8.290 nan 0.000 0.492 416 G N -2.309 106.497 108.800 0.011 0.000 2.725 416 G HA2 0.756 4.717 3.960 0.002 0.000 0.288 416 G HA3 0.756 4.717 3.960 0.002 0.000 0.288 416 G C -0.603 174.313 174.900 0.027 0.000 1.399 416 G CA -0.251 44.859 45.100 0.018 0.000 0.859 416 G HN 1.669 nan 8.290 nan 0.000 0.479 417 G N -0.098 108.727 108.800 0.042 0.000 2.213 417 G HA2 0.558 4.519 3.960 0.002 0.000 0.249 417 G HA3 0.558 4.519 3.960 0.002 0.000 0.249 417 G C -0.354 174.602 174.900 0.093 0.000 2.618 417 G CA 0.301 45.446 45.100 0.074 0.000 0.788 417 G HN 1.244 nan 8.290 nan 0.000 0.498 418 T N -0.198 114.426 114.554 0.116 0.000 2.927 418 T HA 0.600 4.951 4.350 0.002 0.000 0.281 418 T C 1.658 176.392 174.700 0.056 0.000 0.998 418 T CA -0.456 61.689 62.100 0.075 0.000 1.019 418 T CB 1.499 70.399 68.868 0.053 0.000 1.061 418 T HN 1.139 nan 8.240 nan 0.000 0.518 419 I N -0.820 119.720 120.570 -0.051 0.000 3.620 419 I HA 0.367 4.538 4.170 0.002 0.000 0.305 419 I C 1.867 177.834 176.117 -0.250 0.000 1.243 419 I CA -0.296 60.876 61.300 -0.214 0.000 1.196 419 I CB -0.793 37.109 38.000 -0.163 0.000 1.004 419 I HN 0.670 nan 8.210 nan 0.000 0.487 420 A N 1.951 124.701 122.820 -0.116 0.000 1.929 420 A HA -0.173 4.148 4.320 0.002 0.000 0.216 420 A C 2.184 179.718 177.584 -0.083 0.000 1.176 420 A CA 1.551 53.541 52.037 -0.079 0.000 0.628 420 A CB -0.875 18.127 19.000 0.004 0.000 0.816 420 A HN 0.781 nan 8.150 nan 0.000 0.444 421 Y N -0.783 119.488 120.300 -0.048 0.000 2.439 421 Y HA 0.058 4.609 4.550 0.002 0.000 0.292 421 Y C 1.647 177.494 175.900 -0.087 0.000 1.130 421 Y CA 0.696 58.763 58.100 -0.055 0.000 1.254 421 Y CB -0.703 37.731 38.460 -0.042 0.000 1.000 421 Y HN 0.205 nan 8.280 nan 0.000 0.554 422 I N 0.409 120.473 120.570 -0.843 0.000 2.335 422 I HA -0.272 3.899 4.170 0.002 0.000 0.251 422 I C 2.086 177.994 176.117 -0.349 0.000 1.129 422 I CA 1.536 62.453 61.300 -0.639 0.000 1.402 422 I CB -0.261 37.364 38.000 -0.625 0.000 1.069 422 I HN 0.331 nan 8.210 nan 0.000 0.424 423 L N -0.133 120.933 121.223 -0.261 0.000 2.463 423 L HA 0.140 4.482 4.340 0.002 0.000 0.219 423 L C 2.598 179.448 176.870 -0.034 0.000 1.088 423 L CA 0.342 55.101 54.840 -0.136 0.000 0.849 423 L CB -0.270 41.683 42.059 -0.177 0.000 1.012 423 L HN 0.127 nan 8.230 nan 0.000 0.468 424 A N -0.227 122.556 122.820 -0.062 0.000 2.172 424 A HA -0.215 4.106 4.320 0.002 0.000 0.216 424 A C 2.051 179.627 177.584 -0.014 0.000 1.154 424 A CA 1.146 53.175 52.037 -0.014 0.000 0.701 424 A CB -0.407 18.594 19.000 0.002 0.000 0.789 424 A HN 0.436 nan 8.150 nan 0.000 0.465 425 E N -1.315 118.819 120.200 -0.111 0.000 2.331 425 E HA -0.208 4.144 4.350 0.002 0.000 0.199 425 E C 1.039 177.533 176.600 -0.177 0.000 1.008 425 E CA 1.055 57.352 56.400 -0.172 0.000 0.843 425 E CB -0.170 29.347 29.700 -0.305 0.000 0.761 425 E HN 0.862 nan 8.360 nan 0.000 0.507 426 Y N -1.507 118.818 120.300 0.041 0.000 2.448 426 Y HA 0.128 4.680 4.550 0.002 0.000 0.289 426 Y C 1.776 177.792 175.900 0.195 0.000 1.114 426 Y CA 0.436 58.602 58.100 0.109 0.000 1.235 426 Y CB 0.974 39.507 38.460 0.122 0.000 1.045 426 Y HN 0.204 nan 8.280 nan 0.000 0.554 427 G N -0.644 108.291 108.800 0.225 0.000 2.227 427 G HA2 -0.204 3.758 3.960 0.002 0.000 0.168 427 G HA3 -0.204 3.758 3.960 0.002 0.000 0.168 427 G C 0.250 175.036 174.900 -0.189 0.000 1.006 427 G CA -0.369 44.788 45.100 0.095 0.000 0.684 427 G HN 0.071 nan 8.290 nan 0.000 0.489 428 M N 0.473 120.031 119.600 -0.071 0.000 2.150 428 M HA 0.237 4.718 4.480 0.002 0.000 0.278 428 M C 0.564 176.725 176.300 -0.232 0.000 1.213 428 M CA 0.673 55.888 55.300 -0.142 0.000 1.147 428 M CB 0.153 32.723 32.600 -0.051 0.000 1.371 428 M HN -0.019 nan 8.290 nan 0.000 0.444 429 Q N 1.799 121.385 119.800 -0.356 0.000 2.466 429 Q HA 0.417 4.758 4.340 0.002 0.000 0.242 429 Q C -1.209 174.387 176.000 -0.674 0.000 1.046 429 Q CA -0.192 55.223 55.803 -0.646 0.000 0.841 429 Q CB 0.748 28.842 28.738 -1.075 0.000 1.193 429 Q HN 0.437 nan 8.270 nan 0.000 0.508 430 V N 2.833 122.579 119.914 -0.279 0.000 2.975 430 V HA 0.668 4.789 4.120 0.002 0.000 0.318 430 V C 0.094 176.251 176.094 0.106 0.000 1.077 430 V CA -0.905 61.356 62.300 -0.065 0.000 1.000 430 V CB 2.301 34.099 31.823 -0.043 0.000 1.066 430 V HN 0.664 nan 8.190 nan 0.000 0.452 431 I N 0.123 120.778 120.570 0.142 0.000 2.828 431 I HA 0.380 4.551 4.170 0.002 0.000 0.295 431 I C -1.584 174.531 176.117 -0.004 0.000 1.459 431 I CA -0.418 60.967 61.300 0.141 0.000 1.015 431 I CB 2.433 40.598 38.000 0.275 0.000 1.345 431 I HN 0.583 nan 8.210 nan 0.000 0.449 432 D N 5.780 126.161 120.400 -0.031 0.000 2.277 432 D HA 0.366 5.007 4.640 0.002 0.000 0.249 432 D C -0.767 175.377 176.300 -0.259 0.000 1.134 432 D CA 0.122 54.060 54.000 -0.103 0.000 0.863 432 D CB 1.363 42.135 40.800 -0.046 0.000 1.143 432 D HN 0.416 nan 8.370 nan 0.000 0.458 433 C N 1.111 120.239 119.300 -0.286 0.000 2.967 433 C HA 0.981 5.443 4.460 0.002 0.000 0.372 433 C C 0.620 175.508 174.990 -0.170 0.000 1.455 433 C CA -0.252 58.528 59.018 -0.397 0.000 1.638 433 C CB 1.469 28.955 27.740 -0.423 0.000 2.096 433 C HN 0.829 nan 8.230 nan 0.000 0.466 434 G N -0.538 108.185 108.800 -0.129 0.000 2.351 434 G HA2 0.347 4.308 3.960 0.002 0.000 0.353 434 G HA3 0.347 4.308 3.960 0.002 0.000 0.353 434 G C -1.576 173.287 174.900 -0.062 0.000 1.358 434 G CA -0.351 44.719 45.100 -0.050 0.000 0.995 434 G HN 0.807 nan 8.290 nan 0.000 0.611 435 V N 0.164 120.056 119.914 -0.037 0.000 2.997 435 V HA 0.756 4.877 4.120 0.002 0.000 0.311 435 V C 1.154 177.248 176.094 -0.001 0.000 1.066 435 V CA -0.006 62.281 62.300 -0.022 0.000 1.039 435 V CB 1.518 33.334 31.823 -0.011 0.000 1.081 435 V HN 1.953 nan 8.190 nan 0.000 0.467 436 A N 3.602 126.434 122.820 0.019 0.000 2.274 436 A HA 0.740 5.061 4.320 0.002 0.000 0.309 436 A C -0.522 177.077 177.584 0.025 0.000 1.226 436 A CA -0.369 51.683 52.037 0.026 0.000 0.853 436 A CB 0.082 19.113 19.000 0.051 0.000 1.146 436 A HN 0.749 nan 8.150 nan 0.000 0.518 437 L N 1.472 122.698 121.223 0.005 0.000 2.335 437 L HA 0.595 4.937 4.340 0.002 0.000 0.268 437 L C -0.824 176.037 176.870 -0.015 0.000 1.016 437 L CA -1.089 53.751 54.840 -0.000 0.000 0.805 437 L CB 1.554 43.607 42.059 -0.009 0.000 1.311 437 L HN 0.548 nan 8.230 nan 0.000 0.456 438 L N 2.103 123.312 121.223 -0.024 0.000 2.346 438 L HA 0.444 4.785 4.340 0.002 0.000 0.276 438 L C -0.237 176.608 176.870 -0.042 0.000 1.006 438 L CA -0.162 54.655 54.840 -0.039 0.000 0.817 438 L CB 1.296 43.324 42.059 -0.053 0.000 1.272 438 L HN 0.830 nan 8.230 nan 0.000 0.421 442 A N 1.214 124.157 122.820 0.205 0.000 2.294 442 A HA 0.468 4.790 4.320 0.002 0.000 0.330 442 A C -1.773 175.840 177.584 0.048 0.000 1.133 442 A CA -1.517 50.605 52.037 0.142 0.000 0.836 442 A CB 0.934 19.982 19.000 0.079 0.000 1.190 442 A HN -0.067 nan 8.150 nan 0.000 0.492 443 P HA -0.071 nan 4.420 nan 0.000 0.219 443 P C -0.680 176.326 177.300 -0.490 0.000 1.146 443 P CA 1.290 64.073 63.100 -0.527 0.000 0.808 443 P CB 0.106 31.293 31.700 -0.856 0.000 0.779 444 W N 0.092 121.352 121.300 -0.067 0.000 2.587 444 W HA 0.333 4.993 4.660 0.001 0.000 0.324 444 W C -0.191 176.301 176.519 -0.045 0.000 1.008 444 W CA -0.558 56.769 57.345 -0.031 0.000 1.265 444 W CB 1.231 30.664 29.460 -0.044 0.000 1.328 444 W HN -0.253 nan 8.180 nan 0.000 0.432 445 E N 2.822 123.096 120.200 0.124 0.000 2.227 445 E HA 0.686 5.037 4.350 0.002 0.000 0.268 445 E C -0.486 176.130 176.600 0.026 0.000 0.990 445 E CA -0.979 55.449 56.400 0.045 0.000 0.856 445 E CB 2.174 31.877 29.700 0.005 0.000 1.159 445 E HN 0.271 nan 8.360 nan 0.000 0.401 446 I N 1.153 121.700 120.570 -0.039 0.000 2.646 446 I HA 0.373 4.544 4.170 0.002 0.000 0.299 446 I C -0.410 175.706 176.117 -0.002 0.000 1.036 446 I CA -0.582 60.669 61.300 -0.080 0.000 1.074 446 I CB 1.906 39.749 38.000 -0.262 0.000 1.258 446 I HN 0.537 nan 8.210 nan 0.000 0.430 447 S N 2.191 117.924 115.700 0.055 0.000 2.579 447 S HA 0.472 4.944 4.470 0.002 0.000 0.272 447 S C -0.864 173.829 174.600 0.155 0.000 1.141 447 S CA -0.791 57.465 58.200 0.092 0.000 0.843 447 S CB 1.860 65.112 63.200 0.087 0.000 1.122 447 S HN 0.524 nan 8.310 nan 0.000 0.468 448 S N 0.402 116.201 115.700 0.166 0.000 2.438 448 S HA 0.319 4.790 4.470 0.002 0.000 0.293 448 S C 0.944 175.671 174.600 0.212 0.000 1.141 448 S CA -0.727 57.621 58.200 0.247 0.000 1.080 448 S CB 0.347 63.705 63.200 0.263 0.000 0.978 448 S HN 0.709 nan 8.310 nan 0.000 0.479 449 K N 3.579 124.164 120.400 0.307 0.000 2.074 449 K HA -0.169 4.153 4.320 0.002 0.000 0.209 449 K C 2.266 178.834 176.600 -0.054 0.000 1.048 449 K CA 1.560 58.001 56.287 0.257 0.000 0.926 449 K CB -0.398 32.394 32.500 0.487 0.000 0.713 449 K HN 0.719 nan 8.250 nan 0.000 0.444 450 A N 2.260 124.967 122.820 -0.189 0.000 1.883 450 A HA -0.242 4.079 4.320 0.002 0.000 0.217 450 A C 1.760 179.178 177.584 -0.278 0.000 1.186 450 A CA 2.052 53.707 52.037 -0.636 0.000 0.624 450 A CB -0.484 17.941 19.000 -0.958 0.000 0.822 450 A HN 0.218 nan 8.150 nan 0.000 0.444 451 D N 0.080 120.416 120.400 -0.106 0.000 2.097 451 D HA -0.129 4.512 4.640 0.002 0.000 0.195 451 D C 1.962 178.212 176.300 -0.083 0.000 0.989 451 D CA 1.393 55.354 54.000 -0.065 0.000 0.827 451 D CB -0.441 40.362 40.800 0.005 0.000 0.966 451 D HN 0.548 nan 8.370 nan 0.000 0.456 452 I N 0.419 120.967 120.570 -0.037 0.000 2.087 452 I HA -0.357 3.814 4.170 0.002 0.000 0.240 452 I C 2.473 178.559 176.117 -0.051 0.000 1.054 452 I CA 1.345 62.640 61.300 -0.009 0.000 1.311 452 I CB -0.536 37.513 38.000 0.082 0.000 1.024 452 I HN -0.001 nan 8.210 nan 0.000 0.402 453 Y N 1.900 122.039 120.300 -0.268 0.000 2.030 453 Y HA -0.356 4.196 4.550 0.002 0.000 0.274 453 Y C 2.581 178.333 175.900 -0.248 0.000 1.153 453 Y CA 2.253 60.146 58.100 -0.344 0.000 1.115 453 Y CB -0.634 37.287 38.460 -0.898 0.000 0.969 453 Y HN 0.109 nan 8.280 nan 0.000 0.488 454 E N -0.463 119.569 120.200 -0.280 0.000 2.065 454 E HA -0.221 4.130 4.350 0.002 0.000 0.201 454 E C 2.244 178.664 176.600 -0.300 0.000 1.016 454 E CA 2.538 58.776 56.400 -0.271 0.000 0.818 454 E CB -0.673 28.951 29.700 -0.127 0.000 0.749 454 E HN 0.552 nan 8.360 nan 0.000 0.453 455 T N 0.320 114.697 114.554 -0.295 0.000 2.635 455 T HA -0.248 4.103 4.350 0.002 0.000 0.267 455 T C 1.781 176.083 174.700 -0.665 0.000 1.040 455 T CA 1.813 63.633 62.100 -0.465 0.000 1.156 455 T CB -0.317 68.278 68.868 -0.454 0.000 0.863 455 T HN 0.206 nan 8.240 nan 0.000 0.430 456 K N 0.851 120.974 120.400 -0.463 0.000 2.020 456 K HA -0.194 4.127 4.320 0.002 0.000 0.212 456 K C 2.119 178.577 176.600 -0.237 0.000 1.050 456 K CA 1.743 57.841 56.287 -0.314 0.000 0.929 456 K CB -0.205 32.213 32.500 -0.137 0.000 0.714 456 K HN 0.226 nan 8.250 nan 0.000 0.443 457 N N 0.277 118.790 118.700 -0.312 0.000 2.149 457 N HA -0.145 4.597 4.740 0.002 0.000 0.188 457 N C 1.869 177.312 175.510 -0.112 0.000 1.019 457 N CA 1.425 54.337 53.050 -0.230 0.000 0.857 457 N CB -0.769 37.508 38.487 -0.350 0.000 0.997 457 N HN 0.437 nan 8.380 nan 0.000 0.426 458 G N 0.123 108.831 108.800 -0.153 0.000 2.440 458 G HA2 -0.226 3.735 3.960 0.002 0.000 0.218 458 G HA3 -0.226 3.735 3.960 0.002 0.000 0.218 458 G C 1.442 176.405 174.900 0.106 0.000 1.154 458 G CA 0.465 45.539 45.100 -0.042 0.000 0.767 458 G HN 0.390 nan 8.290 nan 0.000 0.552 459 Y N 1.684 121.963 120.300 -0.034 0.000 2.109 459 Y HA -0.198 4.353 4.550 0.002 0.000 0.285 459 Y C 3.474 179.427 175.900 0.088 0.000 1.131 459 Y CA 1.032 59.134 58.100 0.003 0.000 1.121 459 Y CB -0.248 38.199 38.460 -0.021 0.000 0.987 459 Y HN 0.350 nan 8.280 nan 0.000 0.495 460 S N 0.913 116.738 115.700 0.210 0.000 2.387 460 S HA -0.246 4.225 4.470 0.002 0.000 0.230 460 S C 1.778 176.454 174.600 0.128 0.000 1.035 460 S CA 0.923 59.200 58.200 0.129 0.000 1.014 460 S CB -0.835 62.398 63.200 0.056 0.000 0.836 460 S HN 0.355 nan 8.310 nan 0.000 0.466 461 A N -0.265 122.628 122.820 0.123 0.000 2.223 461 A HA 0.427 4.748 4.320 0.002 0.000 0.222 461 A C 0.852 178.561 177.584 0.209 0.000 1.317 461 A CA -0.011 52.094 52.037 0.114 0.000 0.985 461 A CB -1.038 18.004 19.000 0.071 0.000 0.858 461 A HN 0.586 nan 8.150 nan 0.000 0.496 462 F N -0.343 119.630 119.950 0.038 0.000 2.772 462 F HA 0.247 4.775 4.527 0.002 0.000 0.316 462 F C 1.138 176.953 175.800 0.026 0.000 1.114 462 F CA -0.565 57.457 58.000 0.036 0.000 1.191 462 F CB 0.115 39.152 39.000 0.062 0.000 1.065 462 F HN 0.257 nan 8.300 nan 0.000 0.534 463 L N -0.966 120.263 121.223 0.011 0.000 2.084 463 L HA 0.241 4.582 4.340 0.002 0.000 0.202 463 L C 0.392 177.197 176.870 -0.108 0.000 1.074 463 L CA 0.887 55.693 54.840 -0.058 0.000 0.757 463 L CB -0.610 41.448 42.059 -0.002 0.000 0.918 463 L HN -0.132 nan 8.230 nan 0.000 0.444 464 N N 1.568 120.227 118.700 -0.069 0.000 2.473 464 N HA 0.238 4.979 4.740 0.002 0.000 0.291 464 N C -0.707 174.759 175.510 -0.075 0.000 1.083 464 N CA -0.231 52.779 53.050 -0.066 0.000 0.951 464 N CB 1.030 39.497 38.487 -0.033 0.000 1.164 464 N HN 0.407 nan 8.380 nan 0.000 0.480 465 N N 0.000 118.654 118.700 -0.076 0.000 1.763 465 N HA 0.000 4.741 4.740 0.002 0.000 0.220 465 N CA 0.000 53.011 53.050 -0.064 0.000 0.885 465 N CB 0.000 38.465 38.487 -0.036 0.000 1.341 465 N HN 0.000 nan 8.380 nan 0.000 0.667