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 1qd1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQLVECVPNF SEGKNQEVID AISRAVAQTP GCVLLDVDSG PSTNRTVYTF DATA SEQUENCE VGRPEDVVEG ALNAARAAYQ LIDMSRHHGE HPRMGALDVC PFIPVRGVTM DATA SEQUENCE DECVRCAQAF GQRLAEELGV PVYLYGEAAR TAGRQSLPAL RAGEYEALPE DATA SEQUENCE KLKQAEWAPD FGPSAFVPSW GATVAGARKF LLAFNINLLS TREQAHRIAL DATA SEQUENCE DLREQGXXXX XXGRLKKVQA IGWYLDEKNL AQVSTNLLDF EVTGLHTVFE DATA SEQUENCE ETCREAQELS LPVVGSQLVG LVPLKALLDA AAFYCEKENL FLLQDEHRIR DATA SEQUENCE LVVNRLGLDS LAPFKPKERI IEYLV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.622 174.600 0.037 0.000 1.055 2 S CA 0.000 58.219 58.200 0.033 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 Q N 0.553 120.374 119.800 0.035 0.000 2.364 3 Q HA 0.508 4.845 4.340 -0.004 0.000 0.267 3 Q C -0.911 175.118 176.000 0.047 0.000 0.999 3 Q CA 0.156 55.981 55.803 0.037 0.000 0.886 3 Q CB 0.542 29.299 28.738 0.030 0.000 1.243 3 Q HN 0.596 nan 8.270 nan 0.000 0.415 4 L N 2.281 123.534 121.223 0.050 0.000 2.410 4 L HA 0.589 4.926 4.340 -0.004 0.000 0.270 4 L C -1.031 175.869 176.870 0.050 0.000 0.983 4 L CA -0.875 54.000 54.840 0.060 0.000 0.822 4 L CB 2.092 44.194 42.059 0.071 0.000 1.285 4 L HN 0.352 nan 8.230 nan 0.000 0.409 5 V N 2.125 122.069 119.914 0.050 0.000 2.735 5 V HA 0.383 4.500 4.120 -0.004 0.000 0.310 5 V C -0.452 175.636 176.094 -0.009 0.000 1.061 5 V CA -0.665 61.653 62.300 0.028 0.000 0.913 5 V CB 2.436 34.302 31.823 0.071 0.000 1.005 5 V HN 0.720 nan 8.190 nan 0.000 0.428 6 E N 2.130 122.288 120.200 -0.070 0.000 2.191 6 E HA 0.494 4.842 4.350 -0.004 0.000 0.278 6 E C -1.474 174.933 176.600 -0.322 0.000 0.972 6 E CA -0.360 55.955 56.400 -0.141 0.000 0.804 6 E CB 1.691 31.367 29.700 -0.040 0.000 1.110 6 E HN 0.776 nan 8.360 nan 0.000 0.394 7 C N 4.673 123.598 119.300 -0.625 0.000 2.396 7 C HA 0.530 4.987 4.460 -0.004 0.000 0.321 7 C C -0.623 173.943 174.990 -0.708 0.000 1.233 7 C CA -0.385 58.073 59.018 -0.934 0.000 1.440 7 C CB 0.175 27.025 27.740 -1.483 0.000 2.110 7 C HN 0.567 nan 8.230 nan 0.000 0.473 8 V N 8.081 127.746 119.914 -0.415 0.000 2.361 8 V HA 0.302 4.419 4.120 -0.004 0.000 0.252 8 V C -2.065 173.996 176.094 -0.056 0.000 0.986 8 V CA -0.975 61.245 62.300 -0.132 0.000 1.033 8 V CB 0.399 32.196 31.823 -0.043 0.000 1.282 8 V HN 0.802 nan 8.190 nan 0.000 0.514 9 P HA 0.159 nan 4.420 nan 0.000 0.271 9 P C -0.611 176.774 177.300 0.141 0.000 1.216 9 P CA 0.104 63.204 63.100 -0.001 0.000 0.776 9 P CB 0.966 32.699 31.700 0.055 0.000 0.881 10 N N 2.411 121.070 118.700 -0.069 0.000 2.408 10 N HA 0.371 5.109 4.740 -0.004 0.000 0.280 10 N C -0.915 174.490 175.510 -0.174 0.000 1.002 10 N CA -0.379 52.666 53.050 -0.007 0.000 0.907 10 N CB 0.807 39.227 38.487 -0.112 0.000 1.161 10 N HN 0.323 nan 8.380 nan 0.000 0.488 11 F N 0.199 120.172 119.950 0.040 0.000 2.508 11 F HA 0.247 4.771 4.527 -0.005 0.000 0.325 11 F C 0.929 176.658 175.800 -0.118 0.000 1.090 11 F CA -0.801 57.179 58.000 -0.034 0.000 0.945 11 F CB 1.762 40.803 39.000 0.069 0.000 1.156 11 F HN 0.290 nan 8.300 nan 0.000 0.463 12 S N 2.075 117.712 115.700 -0.106 0.000 4.069 12 S HA 0.229 4.697 4.470 -0.004 0.000 0.192 12 S C -0.444 174.077 174.600 -0.132 0.000 1.441 12 S CA 0.082 58.089 58.200 -0.320 0.000 0.994 12 S CB -0.953 61.735 63.200 -0.853 0.000 1.456 12 S HN 0.486 nan 8.310 nan 0.000 0.458 13 E N 0.291 120.522 120.200 0.051 0.000 2.415 13 E HA 0.495 4.842 4.350 -0.004 0.000 0.302 13 E C 0.041 176.679 176.600 0.063 0.000 0.907 13 E CA -0.304 56.145 56.400 0.082 0.000 0.798 13 E CB 0.617 30.352 29.700 0.057 0.000 1.315 13 E HN 0.212 nan 8.360 nan 0.000 0.396 14 G N 3.524 112.347 108.800 0.040 0.000 4.008 14 G HA2 0.120 4.077 3.960 -0.004 0.000 0.278 14 G HA3 0.120 4.077 3.960 -0.004 0.000 0.278 14 G C 0.433 175.322 174.900 -0.017 0.000 1.021 14 G CA -0.182 44.917 45.100 -0.002 0.000 0.833 14 G HN 0.368 nan 8.290 nan 0.000 0.454 15 K N -0.192 120.204 120.400 -0.008 0.000 2.325 15 K HA 0.137 4.455 4.320 -0.004 0.000 0.203 15 K C 0.354 176.948 176.600 -0.011 0.000 1.128 15 K CA -0.341 55.936 56.287 -0.016 0.000 0.931 15 K CB 0.245 32.733 32.500 -0.020 0.000 1.125 15 K HN 0.055 nan 8.250 nan 0.000 0.487 16 N N 2.474 121.172 118.700 -0.004 0.000 2.402 16 N HA -0.042 4.695 4.740 -0.004 0.000 0.259 16 N C 0.547 176.055 175.510 -0.004 0.000 1.167 16 N CA 0.399 53.447 53.050 -0.003 0.000 0.949 16 N CB 1.382 39.869 38.487 -0.000 0.000 1.212 16 N HN 0.078 nan 8.380 nan 0.000 0.493 17 Q N 2.834 122.629 119.800 -0.007 0.000 2.170 17 Q HA -0.122 4.215 4.340 -0.004 0.000 0.203 17 Q C 1.028 177.026 176.000 -0.005 0.000 0.976 17 Q CA 1.666 57.464 55.803 -0.008 0.000 0.858 17 Q CB 0.187 28.919 28.738 -0.011 0.000 0.907 17 Q HN 0.654 nan 8.270 nan 0.000 0.433 18 E N -1.252 118.945 120.200 -0.005 0.000 2.106 18 E HA -0.133 4.215 4.350 -0.004 0.000 0.192 18 E C 1.880 178.475 176.600 -0.008 0.000 0.984 18 E CA 1.301 57.697 56.400 -0.006 0.000 0.806 18 E CB 0.098 29.794 29.700 -0.006 0.000 0.750 18 E HN 0.193 nan 8.360 nan 0.000 0.458 19 V N 1.376 121.287 119.914 -0.006 0.000 2.379 19 V HA -0.221 3.897 4.120 -0.004 0.000 0.245 19 V C 2.222 178.308 176.094 -0.013 0.000 1.044 19 V CA 1.311 63.603 62.300 -0.012 0.000 1.036 19 V CB -0.319 31.500 31.823 -0.006 0.000 0.664 19 V HN 0.241 nan 8.190 nan 0.000 0.453 20 I N 0.339 120.917 120.570 0.013 0.000 2.163 20 I HA -0.259 3.909 4.170 -0.004 0.000 0.243 20 I C 2.235 178.395 176.117 0.072 0.000 1.085 20 I CA 1.729 63.065 61.300 0.061 0.000 1.347 20 I CB -0.492 37.524 38.000 0.026 0.000 1.044 20 I HN 0.314 nan 8.210 nan 0.000 0.408 21 D N 0.924 121.338 120.400 0.025 0.000 2.178 21 D HA -0.109 4.529 4.640 -0.004 0.000 0.202 21 D C 2.238 178.530 176.300 -0.012 0.000 0.974 21 D CA 1.393 55.403 54.000 0.016 0.000 0.841 21 D CB -0.167 40.634 40.800 0.001 0.000 0.953 21 D HN 0.348 nan 8.370 nan 0.000 0.478 22 A N 0.577 123.378 122.820 -0.033 0.000 1.902 22 A HA -0.117 4.201 4.320 -0.004 0.000 0.217 22 A C 2.316 179.831 177.584 -0.116 0.000 1.181 22 A CA 0.824 52.827 52.037 -0.058 0.000 0.623 22 A CB -0.616 18.356 19.000 -0.047 0.000 0.818 22 A HN 0.198 nan 8.150 nan 0.000 0.443 23 I N -0.473 119.988 120.570 -0.181 0.000 2.353 23 I HA -0.179 3.988 4.170 -0.004 0.000 0.248 23 I C 2.601 178.481 176.117 -0.395 0.000 1.119 23 I CA 1.181 62.236 61.300 -0.408 0.000 1.417 23 I CB -0.248 37.296 38.000 -0.760 0.000 1.078 23 I HN 0.210 nan 8.210 nan 0.000 0.421 24 S N 0.441 116.065 115.700 -0.126 0.000 2.368 24 S HA -0.223 4.244 4.470 -0.004 0.000 0.225 24 S C 2.085 176.633 174.600 -0.087 0.000 1.030 24 S CA 1.395 59.597 58.200 0.002 0.000 0.999 24 S CB -0.327 62.955 63.200 0.137 0.000 0.844 24 S HN 0.363 nan 8.310 nan 0.000 0.459 25 R N 1.203 121.655 120.500 -0.079 0.000 2.096 25 R HA -0.047 4.291 4.340 -0.004 0.000 0.235 25 R C 2.331 178.567 176.300 -0.106 0.000 1.127 25 R CA 1.258 57.313 56.100 -0.075 0.000 0.968 25 R CB -0.472 29.796 30.300 -0.053 0.000 0.861 25 R HN 0.367 nan 8.270 nan 0.000 0.440 26 A N 0.072 122.808 122.820 -0.141 0.000 1.908 26 A HA -0.124 4.194 4.320 -0.004 0.000 0.218 26 A C 2.206 179.678 177.584 -0.187 0.000 1.181 26 A CA 1.751 53.702 52.037 -0.143 0.000 0.627 26 A CB -0.493 18.415 19.000 -0.153 0.000 0.818 26 A HN 0.233 nan 8.150 nan 0.000 0.445 27 V N -0.449 119.296 119.914 -0.282 0.000 2.283 27 V HA -0.146 3.971 4.120 -0.004 0.000 0.243 27 V C 3.046 178.963 176.094 -0.295 0.000 1.039 27 V CA 1.759 63.806 62.300 -0.423 0.000 1.016 27 V CB -1.250 30.189 31.823 -0.641 0.000 0.650 27 V HN 0.589 nan 8.190 nan 0.000 0.449 28 A N -0.723 121.984 122.820 -0.188 0.000 1.978 28 A HA -0.266 4.051 4.320 -0.004 0.000 0.220 28 A C 2.068 179.607 177.584 -0.074 0.000 1.170 28 A CA 1.738 53.714 52.037 -0.102 0.000 0.636 28 A CB -0.449 18.518 19.000 -0.055 0.000 0.810 28 A HN 0.673 nan 8.150 nan 0.000 0.448 29 Q N -0.418 119.335 119.800 -0.079 0.000 2.403 29 Q HA 0.036 4.374 4.340 -0.004 0.000 0.203 29 Q C -0.305 175.667 176.000 -0.046 0.000 0.932 29 Q CA 0.209 55.981 55.803 -0.051 0.000 0.945 29 Q CB 0.077 28.788 28.738 -0.046 0.000 1.045 29 Q HN 0.478 nan 8.270 nan 0.000 0.511 30 T N 3.419 117.934 114.554 -0.066 0.000 2.761 30 T HA 0.196 4.543 4.350 -0.004 0.000 0.296 30 T C -2.400 172.292 174.700 -0.013 0.000 0.934 30 T CA -1.273 60.803 62.100 -0.041 0.000 1.091 30 T CB 0.882 69.715 68.868 -0.059 0.000 0.896 30 T HN -0.047 nan 8.240 nan 0.000 0.515 31 P HA 0.154 nan 4.420 nan 0.000 0.262 31 P C 1.083 178.404 177.300 0.035 0.000 1.182 31 P CA 0.979 64.089 63.100 0.017 0.000 0.761 31 P CB 0.234 31.944 31.700 0.017 0.000 0.795 32 G N 1.531 110.355 108.800 0.041 0.000 2.199 32 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.254 32 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.254 32 G C 0.176 175.131 174.900 0.091 0.000 0.982 32 G CA -0.117 45.021 45.100 0.063 0.000 0.632 32 G HN 0.648 nan 8.290 nan 0.000 0.529 33 C N 0.867 120.214 119.300 0.078 0.000 2.350 33 C HA 0.709 5.167 4.460 -0.004 0.000 0.348 33 C C 0.615 175.654 174.990 0.080 0.000 1.260 33 C CA -0.646 58.439 59.018 0.113 0.000 1.966 33 C CB 1.279 29.020 27.740 0.002 0.000 2.380 33 C HN 0.389 nan 8.230 nan 0.000 0.535 34 V N 4.936 124.940 119.914 0.149 0.000 2.407 34 V HA 0.295 4.413 4.120 -0.004 0.000 0.291 34 V C -0.273 175.922 176.094 0.169 0.000 1.018 34 V CA -0.412 61.958 62.300 0.117 0.000 0.842 34 V CB 1.337 33.225 31.823 0.108 0.000 0.996 34 V HN 0.680 nan 8.190 nan 0.000 0.426 35 L N 5.910 127.199 121.223 0.111 0.000 2.315 35 L HA 0.384 4.721 4.340 -0.004 0.000 0.283 35 L C 0.638 177.585 176.870 0.128 0.000 1.089 35 L CA 0.662 55.592 54.840 0.150 0.000 0.833 35 L CB 0.649 42.758 42.059 0.082 0.000 1.170 35 L HN 0.609 nan 8.230 nan 0.000 0.442 36 L N 2.967 124.281 121.223 0.152 0.000 2.408 36 L HA 0.378 4.715 4.340 -0.004 0.000 0.215 36 L C -0.098 176.812 176.870 0.068 0.000 1.081 36 L CA 0.120 55.018 54.840 0.097 0.000 0.840 36 L CB 0.147 42.263 42.059 0.095 0.000 1.002 36 L HN 0.671 nan 8.230 nan 0.000 0.468 37 D N -1.414 119.038 120.400 0.086 0.000 2.706 37 D HA 0.436 5.074 4.640 -0.004 0.000 0.225 37 D C -1.501 174.808 176.300 0.015 0.000 1.241 37 D CA -0.229 53.794 54.000 0.038 0.000 0.784 37 D CB 2.478 43.294 40.800 0.026 0.000 1.521 37 D HN -0.311 nan 8.370 nan 0.000 0.461 38 V N 2.465 122.341 119.914 -0.064 0.000 2.524 38 V HA 0.487 4.604 4.120 -0.004 0.000 0.297 38 V C -1.178 174.809 176.094 -0.179 0.000 1.035 38 V CA -0.695 61.474 62.300 -0.218 0.000 0.867 38 V CB 1.794 33.482 31.823 -0.226 0.000 1.004 38 V HN 0.594 nan 8.190 nan 0.000 0.426 39 D N 2.608 122.890 120.400 -0.197 0.000 2.471 39 D HA 0.609 5.247 4.640 -0.004 0.000 0.245 39 D C -0.559 175.666 176.300 -0.125 0.000 1.116 39 D CA 0.130 54.065 54.000 -0.108 0.000 0.853 39 D CB 1.665 42.443 40.800 -0.036 0.000 1.123 39 D HN 0.503 nan 8.370 nan 0.000 0.540 40 S N 1.324 116.961 115.700 -0.106 0.000 2.501 40 S HA 0.858 5.326 4.470 -0.004 0.000 0.301 40 S C 0.029 174.592 174.600 -0.061 0.000 1.096 40 S CA -0.902 57.245 58.200 -0.090 0.000 1.063 40 S CB 1.897 65.042 63.200 -0.091 0.000 1.042 40 S HN 0.451 nan 8.310 nan 0.000 0.494 41 G N 2.187 110.948 108.800 -0.065 0.000 2.666 41 G HA2 0.553 4.511 3.960 -0.004 0.000 0.303 41 G HA3 0.553 4.511 3.960 -0.004 0.000 0.303 41 G C -2.303 172.543 174.900 -0.090 0.000 1.412 41 G CA -1.693 43.358 45.100 -0.081 0.000 0.979 41 G HN 0.405 nan 8.290 nan 0.000 0.507 42 P HA -0.053 nan 4.420 nan 0.000 0.220 42 P C 1.633 178.870 177.300 -0.105 0.000 1.152 42 P CA 0.773 63.827 63.100 -0.077 0.000 0.812 42 P CB 0.652 32.318 31.700 -0.058 0.000 0.792 43 S N 0.019 115.632 115.700 -0.146 0.000 2.362 43 S HA -0.074 4.394 4.470 -0.004 0.000 0.221 43 S C 2.040 176.485 174.600 -0.258 0.000 1.032 43 S CA 2.011 60.102 58.200 -0.182 0.000 0.973 43 S CB -1.224 61.853 63.200 -0.205 0.000 0.849 43 S HN 0.407 nan 8.310 nan 0.000 0.465 44 T N -0.151 114.188 114.554 -0.357 0.000 2.951 44 T HA -0.018 4.329 4.350 -0.004 0.000 0.268 44 T C 0.821 175.436 174.700 -0.142 0.000 1.073 44 T CA 0.863 62.729 62.100 -0.389 0.000 1.134 44 T CB -0.549 68.026 68.868 -0.489 0.000 0.884 44 T HN 0.269 nan 8.240 nan 0.000 0.479 45 N N 1.521 120.157 118.700 -0.106 0.000 2.714 45 N HA -0.185 4.552 4.740 -0.004 0.000 0.253 45 N C -0.335 175.233 175.510 0.097 0.000 1.024 45 N CA 0.626 53.670 53.050 -0.010 0.000 0.726 45 N CB -1.185 37.261 38.487 -0.068 0.000 0.908 45 N HN 0.837 nan 8.380 nan 0.000 0.542 46 R N -0.298 120.205 120.500 0.005 0.000 2.643 46 R HA 0.569 4.906 4.340 -0.004 0.000 0.269 46 R C -1.355 174.933 176.300 -0.019 0.000 1.037 46 R CA -0.496 55.599 56.100 -0.009 0.000 0.894 46 R CB 1.272 31.517 30.300 -0.092 0.000 1.238 46 R HN 0.125 nan 8.270 nan 0.000 0.459 47 T N 2.159 116.728 114.554 0.025 0.000 2.886 47 T HA 0.404 4.751 4.350 -0.004 0.000 0.292 47 T C -1.162 173.544 174.700 0.010 0.000 1.012 47 T CA -0.509 61.565 62.100 -0.043 0.000 0.982 47 T CB 1.788 70.594 68.868 -0.103 0.000 1.018 47 T HN 0.222 nan 8.240 nan 0.000 0.451 48 V N 3.866 123.722 119.914 -0.096 0.000 2.398 48 V HA 0.472 4.590 4.120 -0.004 0.000 0.286 48 V C -1.202 174.840 176.094 -0.086 0.000 1.026 48 V CA -0.830 61.482 62.300 0.019 0.000 0.868 48 V CB 0.718 32.561 31.823 0.033 0.000 0.982 48 V HN 0.791 nan 8.190 nan 0.000 0.443 49 Y N 1.832 122.238 120.300 0.176 0.000 2.360 49 Y HA 0.607 5.155 4.550 -0.003 0.000 0.337 49 Y C 0.665 176.690 175.900 0.209 0.000 1.039 49 Y CA -0.660 57.559 58.100 0.198 0.000 1.109 49 Y CB 2.105 40.723 38.460 0.263 0.000 1.201 49 Y HN 0.520 nan 8.280 nan 0.000 0.458 50 T N 5.769 120.511 114.554 0.313 0.000 2.815 50 T HA 0.612 4.959 4.350 -0.004 0.000 0.289 50 T C -1.074 173.809 174.700 0.305 0.000 1.000 50 T CA -0.623 61.602 62.100 0.209 0.000 0.958 50 T CB -0.080 68.861 68.868 0.121 0.000 0.944 50 T HN 0.464 nan 8.240 nan 0.000 0.442 51 F N 1.503 121.501 119.950 0.080 0.000 2.643 51 F HA 0.904 5.428 4.527 -0.004 0.000 0.314 51 F C -0.879 174.958 175.800 0.062 0.000 1.096 51 F CA -1.498 56.544 58.000 0.070 0.000 0.953 51 F CB 1.063 40.104 39.000 0.069 0.000 1.345 51 F HN 0.422 nan 8.300 nan 0.000 0.468 52 V N -0.951 119.111 119.914 0.246 0.000 3.102 52 V HA 1.115 5.233 4.120 -0.004 0.000 0.312 52 V C -0.372 175.845 176.094 0.205 0.000 1.135 52 V CA -0.316 62.064 62.300 0.134 0.000 1.022 52 V CB 1.042 32.930 31.823 0.108 0.000 1.056 52 V HN 1.902 nan 8.190 nan 0.000 0.436 53 G N 0.923 109.811 108.800 0.147 0.000 2.315 53 G HA2 0.370 4.328 3.960 -0.004 0.000 0.294 53 G HA3 0.370 4.328 3.960 -0.004 0.000 0.294 53 G C -1.321 173.647 174.900 0.113 0.000 1.300 53 G CA -1.171 44.016 45.100 0.145 0.000 0.843 53 G HN 0.910 nan 8.290 nan 0.000 0.527 54 R N 0.628 121.187 120.500 0.098 0.000 2.738 54 R HA 0.245 4.582 4.340 -0.004 0.000 0.268 54 R C -1.526 174.824 176.300 0.084 0.000 1.062 54 R CA -0.825 55.320 56.100 0.075 0.000 1.158 54 R CB 0.577 30.913 30.300 0.060 0.000 1.046 54 R HN 0.212 nan 8.270 nan 0.000 0.493 55 P HA -0.268 nan 4.420 nan 0.000 0.214 55 P C 0.734 178.064 177.300 0.049 0.000 1.172 55 P CA 1.455 64.581 63.100 0.042 0.000 0.925 55 P CB 0.177 31.882 31.700 0.008 0.000 0.793 56 E N -0.795 119.429 120.200 0.039 0.000 2.150 56 E HA -0.157 4.190 4.350 -0.004 0.000 0.193 56 E C 1.642 178.296 176.600 0.090 0.000 0.985 56 E CA 1.041 57.468 56.400 0.045 0.000 0.814 56 E CB -0.859 28.858 29.700 0.028 0.000 0.752 56 E HN 0.346 nan 8.360 nan 0.000 0.466 57 D N 0.395 120.857 120.400 0.104 0.000 2.117 57 D HA -0.135 4.503 4.640 -0.004 0.000 0.197 57 D C 2.181 178.609 176.300 0.214 0.000 0.987 57 D CA 1.530 55.608 54.000 0.131 0.000 0.829 57 D CB -0.325 40.545 40.800 0.117 0.000 0.961 57 D HN 0.228 nan 8.370 nan 0.000 0.460 58 V N -0.957 119.121 119.914 0.273 0.000 2.626 58 V HA -0.128 3.989 4.120 -0.004 0.000 0.252 58 V C 2.356 178.740 176.094 0.484 0.000 1.067 58 V CA 0.876 63.449 62.300 0.454 0.000 1.081 58 V CB -0.856 31.157 31.823 0.316 0.000 0.686 58 V HN -0.012 nan 8.190 nan 0.000 0.468 59 V N 0.567 120.691 119.914 0.350 0.000 2.358 59 V HA -0.137 3.980 4.120 -0.004 0.000 0.246 59 V C 2.950 179.256 176.094 0.352 0.000 1.047 59 V CA 2.239 64.752 62.300 0.355 0.000 1.035 59 V CB -0.670 31.249 31.823 0.159 0.000 0.658 59 V HN 0.547 nan 8.190 nan 0.000 0.452 60 E N 0.571 120.910 120.200 0.233 0.000 2.110 60 E HA -0.144 4.204 4.350 -0.004 0.000 0.193 60 E C 2.332 179.034 176.600 0.170 0.000 0.988 60 E CA 1.435 57.938 56.400 0.172 0.000 0.804 60 E CB -0.647 29.116 29.700 0.104 0.000 0.745 60 E HN 0.617 nan 8.360 nan 0.000 0.458 61 G N 1.348 110.256 108.800 0.180 0.000 2.418 61 G HA2 -0.196 3.761 3.960 -0.004 0.000 0.217 61 G HA3 -0.196 3.761 3.960 -0.004 0.000 0.217 61 G C 1.764 176.722 174.900 0.097 0.000 1.158 61 G CA 1.203 46.325 45.100 0.037 0.000 0.771 61 G HN 0.384 nan 8.290 nan 0.000 0.545 62 A N 0.444 123.471 122.820 0.345 0.000 1.933 62 A HA 0.131 4.448 4.320 -0.004 0.000 0.218 62 A C 2.423 180.296 177.584 0.482 0.000 1.175 62 A CA 1.157 53.406 52.037 0.354 0.000 0.628 62 A CB -0.349 18.669 19.000 0.029 0.000 0.814 62 A HN 0.356 nan 8.150 nan 0.000 0.444 63 L N -0.375 121.151 121.223 0.504 0.000 2.093 63 L HA -0.163 4.174 4.340 -0.004 0.000 0.208 63 L C 2.247 179.247 176.870 0.217 0.000 1.085 63 L CA 1.000 56.074 54.840 0.390 0.000 0.755 63 L CB -0.560 41.644 42.059 0.241 0.000 0.904 63 L HN 0.357 nan 8.230 nan 0.000 0.435 64 N N 0.320 119.106 118.700 0.143 0.000 2.188 64 N HA -0.132 4.605 4.740 -0.004 0.000 0.184 64 N C 1.873 177.418 175.510 0.058 0.000 1.018 64 N CA 1.479 54.566 53.050 0.062 0.000 0.858 64 N CB -0.211 38.278 38.487 0.004 0.000 0.989 64 N HN 0.298 nan 8.380 nan 0.000 0.426 65 A N 0.952 123.814 122.820 0.071 0.000 1.902 65 A HA 0.045 4.362 4.320 -0.004 0.000 0.217 65 A C 2.354 180.087 177.584 0.247 0.000 1.181 65 A CA 1.823 53.869 52.037 0.015 0.000 0.623 65 A CB -0.732 18.273 19.000 0.008 0.000 0.818 65 A HN 0.307 nan 8.150 nan 0.000 0.443 66 A N -0.124 122.966 122.820 0.451 0.000 1.930 66 A HA -0.143 4.174 4.320 -0.004 0.000 0.217 66 A C 2.236 180.068 177.584 0.413 0.000 1.175 66 A CA 1.396 53.794 52.037 0.603 0.000 0.627 66 A CB -0.444 18.881 19.000 0.542 0.000 0.815 66 A HN 0.549 nan 8.150 nan 0.000 0.443 67 R N -0.493 120.132 120.500 0.209 0.000 2.092 67 R HA -0.052 4.286 4.340 -0.004 0.000 0.231 67 R C 2.448 178.851 176.300 0.171 0.000 1.119 67 R CA 1.132 57.304 56.100 0.120 0.000 0.970 67 R CB -0.443 29.875 30.300 0.030 0.000 0.864 67 R HN 0.511 nan 8.270 nan 0.000 0.440 68 A N 1.457 124.355 122.820 0.130 0.000 1.873 68 A HA -0.056 4.262 4.320 -0.004 0.000 0.215 68 A C 2.401 180.066 177.584 0.135 0.000 1.186 68 A CA 1.529 53.614 52.037 0.080 0.000 0.616 68 A CB -0.568 18.421 19.000 -0.019 0.000 0.823 68 A HN 0.365 nan 8.150 nan 0.000 0.442 69 A N -1.640 121.304 122.820 0.208 0.000 1.933 69 A HA -0.138 4.180 4.320 -0.004 0.000 0.218 69 A C 2.105 179.924 177.584 0.391 0.000 1.175 69 A CA 1.614 53.815 52.037 0.272 0.000 0.628 69 A CB -0.833 18.445 19.000 0.463 0.000 0.814 69 A HN 0.711 nan 8.150 nan 0.000 0.444 70 Y N 0.692 121.260 120.300 0.446 0.000 2.207 70 Y HA -0.263 4.285 4.550 -0.004 0.000 0.287 70 Y C 2.399 178.424 175.900 0.208 0.000 1.156 70 Y CA 2.404 60.755 58.100 0.418 0.000 1.182 70 Y CB -0.122 38.425 38.460 0.146 0.000 0.979 70 Y HN 0.474 nan 8.280 nan 0.000 0.521 71 Q N -0.822 119.141 119.800 0.271 0.000 2.354 71 Q HA 0.049 4.387 4.340 -0.004 0.000 0.203 71 Q C 1.709 177.745 176.000 0.060 0.000 0.933 71 Q CA 0.920 56.811 55.803 0.146 0.000 0.901 71 Q CB 0.263 29.088 28.738 0.145 0.000 1.007 71 Q HN 0.494 nan 8.270 nan 0.000 0.495 72 L N -0.332 120.928 121.223 0.061 0.000 2.609 72 L HA 0.285 4.623 4.340 -0.004 0.000 0.230 72 L C 0.495 177.366 176.870 0.001 0.000 1.087 72 L CA 0.008 54.862 54.840 0.024 0.000 0.874 72 L CB 0.656 42.726 42.059 0.018 0.000 1.114 72 L HN 0.071 nan 8.230 nan 0.000 0.488 73 I N 0.141 120.708 120.570 -0.005 0.000 2.404 73 I HA 0.215 4.382 4.170 -0.004 0.000 0.293 73 I C -0.880 175.179 176.117 -0.098 0.000 0.992 73 I CA -0.389 60.881 61.300 -0.051 0.000 1.149 73 I CB 1.903 39.859 38.000 -0.074 0.000 1.315 73 I HN -0.141 nan 8.210 nan 0.000 0.446 74 D N 6.973 127.312 120.400 -0.102 0.000 2.464 74 D HA 0.249 4.887 4.640 -0.004 0.000 0.243 74 D C 0.759 176.958 176.300 -0.167 0.000 1.104 74 D CA -0.474 53.456 54.000 -0.117 0.000 0.883 74 D CB 1.059 41.816 40.800 -0.071 0.000 1.050 74 D HN 0.307 nan 8.370 nan 0.000 0.524 75 M N 1.572 121.012 119.600 -0.267 0.000 2.346 75 M HA -0.126 4.351 4.480 -0.004 0.000 0.263 75 M C 1.904 177.870 176.300 -0.555 0.000 1.064 75 M CA 0.736 55.734 55.300 -0.504 0.000 1.083 75 M CB -1.131 31.030 32.600 -0.732 0.000 1.399 75 M HN 0.473 nan 8.290 nan 0.000 0.435 76 S N -0.024 115.557 115.700 -0.198 0.000 2.507 76 S HA -0.069 4.398 4.470 -0.004 0.000 0.235 76 S C 1.634 176.205 174.600 -0.048 0.000 0.988 76 S CA 0.610 58.819 58.200 0.016 0.000 0.944 76 S CB -0.239 63.033 63.200 0.119 0.000 0.762 76 S HN 0.576 nan 8.310 nan 0.000 0.526 77 R N -0.110 120.315 120.500 -0.125 0.000 2.508 77 R HA 0.252 4.590 4.340 -0.004 0.000 0.300 77 R C 0.057 176.231 176.300 -0.210 0.000 0.970 77 R CA -0.283 55.758 56.100 -0.099 0.000 1.102 77 R CB 0.188 30.470 30.300 -0.031 0.000 1.246 77 R HN 0.509 nan 8.270 nan 0.000 0.539 78 H N 1.376 120.178 119.070 -0.446 0.000 2.502 78 H HA 0.247 4.800 4.556 -0.004 0.000 0.327 78 H C -0.854 174.064 175.328 -0.684 0.000 1.099 78 H CA 0.306 56.090 56.048 -0.439 0.000 1.323 78 H CB 0.680 30.218 29.762 -0.374 0.000 1.450 78 H HN 0.115 nan 8.280 nan 0.000 0.502 79 H N 2.211 120.830 119.070 -0.751 0.000 2.974 79 H HA 0.435 4.988 4.556 -0.004 0.000 0.366 79 H C -0.314 174.662 175.328 -0.586 0.000 1.155 79 H CA -0.394 55.384 56.048 -0.450 0.000 1.186 79 H CB 2.194 31.828 29.762 -0.213 0.000 1.799 79 H HN 0.926 nan 8.280 nan 0.000 0.541 80 G N 0.666 109.372 108.800 -0.157 0.000 2.576 80 G HA2 0.134 4.091 3.960 -0.004 0.000 0.290 80 G HA3 0.134 4.091 3.960 -0.004 0.000 0.290 80 G C 0.106 174.997 174.900 -0.016 0.000 1.442 80 G CA -0.500 44.534 45.100 -0.109 0.000 0.792 80 G HN 0.374 nan 8.290 nan 0.000 0.491 81 E N -0.351 119.793 120.200 -0.093 0.000 2.150 81 E HA -0.081 4.266 4.350 -0.004 0.000 0.193 81 E C 0.614 177.268 176.600 0.090 0.000 0.985 81 E CA 0.629 56.988 56.400 -0.068 0.000 0.814 81 E CB -0.038 29.461 29.700 -0.335 0.000 0.752 81 E HN 0.466 nan 8.360 nan 0.000 0.466 82 H N 1.281 120.323 119.070 -0.048 0.000 2.610 82 H HA 0.171 4.724 4.556 -0.004 0.000 0.336 82 H C -2.244 173.178 175.328 0.158 0.000 1.087 82 H CA -2.224 53.928 56.048 0.174 0.000 1.405 82 H CB 0.755 30.581 29.762 0.107 0.000 1.460 82 H HN -0.195 nan 8.280 nan 0.000 0.538 83 P HA 0.081 nan 4.420 nan 0.000 0.268 83 P C -0.362 177.130 177.300 0.320 0.000 1.205 83 P CA 0.157 63.386 63.100 0.215 0.000 0.771 83 P CB 0.552 32.308 31.700 0.093 0.000 0.858 84 R N 3.444 124.054 120.500 0.183 0.000 2.690 84 R HA 0.453 4.791 4.340 -0.004 0.000 0.269 84 R C -0.839 175.506 176.300 0.075 0.000 1.037 84 R CA -0.759 55.398 56.100 0.096 0.000 0.877 84 R CB 0.356 30.665 30.300 0.014 0.000 1.255 84 R HN 0.595 nan 8.270 nan 0.000 0.467 85 M N -1.184 118.435 119.600 0.033 0.000 2.215 85 M HA 0.476 4.953 4.480 -0.004 0.000 0.391 85 M C -0.478 175.867 176.300 0.074 0.000 0.914 85 M CA 0.103 55.475 55.300 0.120 0.000 1.035 85 M CB 1.823 34.486 32.600 0.105 0.000 1.944 85 M HN 0.637 nan 8.290 nan 0.000 0.656 86 G N 0.046 108.764 108.800 -0.135 0.000 2.690 86 G HA2 0.674 4.631 3.960 -0.004 0.000 0.293 86 G HA3 0.674 4.631 3.960 -0.004 0.000 0.293 86 G C 0.258 174.774 174.900 -0.640 0.000 1.399 86 G CA -0.231 44.647 45.100 -0.370 0.000 0.890 86 G HN 0.143 nan 8.290 nan 0.000 0.485 87 A N 0.516 122.697 122.820 -1.064 0.000 1.883 87 A HA 0.079 4.396 4.320 -0.004 0.000 0.217 87 A C 1.245 178.393 177.584 -0.726 0.000 1.186 87 A CA 1.004 52.490 52.037 -0.919 0.000 0.624 87 A CB -0.417 17.901 19.000 -1.137 0.000 0.822 87 A HN 0.783 nan 8.150 nan 0.000 0.444 88 L N 0.060 120.707 121.223 -0.960 0.000 2.283 88 L HA 0.266 4.603 4.340 -0.004 0.000 0.281 88 L C 0.265 176.874 176.870 -0.435 0.000 1.033 88 L CA -0.339 54.063 54.840 -0.730 0.000 0.848 88 L CB 1.100 42.972 42.059 -0.312 0.000 1.226 88 L HN 0.343 nan 8.230 nan 0.000 0.429 89 D N 2.733 122.900 120.400 -0.388 0.000 2.091 89 D HA -0.010 4.628 4.640 -0.004 0.000 0.199 89 D C 0.010 176.239 176.300 -0.118 0.000 0.980 89 D CA 1.191 55.061 54.000 -0.217 0.000 0.831 89 D CB 0.546 41.225 40.800 -0.202 0.000 0.987 89 D HN 0.240 nan 8.370 nan 0.000 0.460 90 V N -0.468 119.356 119.914 -0.149 0.000 2.808 90 V HA 0.335 4.453 4.120 -0.004 0.000 0.308 90 V C -1.038 175.003 176.094 -0.088 0.000 1.099 90 V CA -1.064 61.178 62.300 -0.096 0.000 0.920 90 V CB 2.023 33.757 31.823 -0.149 0.000 1.014 90 V HN 0.184 nan 8.190 nan 0.000 0.425 91 C N 7.449 126.751 119.300 0.003 0.000 2.534 91 C HA 0.658 5.116 4.460 -0.004 0.000 0.309 91 C C -2.804 172.106 174.990 -0.132 0.000 1.072 91 C CA -1.366 57.556 59.018 -0.161 0.000 1.441 91 C CB 0.933 28.521 27.740 -0.253 0.000 1.906 91 C HN 0.748 nan 8.230 nan 0.000 0.429 92 P HA 0.500 nan 4.420 nan 0.000 0.293 92 P C -1.251 175.756 177.300 -0.488 0.000 1.291 92 P CA -0.350 62.691 63.100 -0.098 0.000 0.867 92 P CB 1.384 33.119 31.700 0.059 0.000 1.074 93 F N 2.136 122.031 119.950 -0.091 0.000 2.493 93 F HA 0.465 4.989 4.527 -0.005 0.000 0.329 93 F C 0.269 175.974 175.800 -0.159 0.000 1.126 93 F CA -0.639 57.278 58.000 -0.139 0.000 0.937 93 F CB 1.449 40.386 39.000 -0.104 0.000 1.146 93 F HN 0.054 nan 8.300 nan 0.000 0.442 94 I N 5.215 125.734 120.570 -0.087 0.000 2.509 94 I HA 0.419 4.586 4.170 -0.004 0.000 0.293 94 I C -2.430 173.553 176.117 -0.223 0.000 1.020 94 I CA -2.469 58.691 61.300 -0.232 0.000 1.088 94 I CB 1.969 39.693 38.000 -0.459 0.000 1.267 94 I HN 0.265 nan 8.210 nan 0.000 0.430 95 P HA 0.146 nan 4.420 nan 0.000 0.276 95 P C -0.014 177.207 177.300 -0.131 0.000 1.230 95 P CA 0.029 63.054 63.100 -0.124 0.000 0.776 95 P CB 2.028 33.678 31.700 -0.083 0.000 0.888 96 V N 3.524 123.432 119.914 -0.010 0.000 2.948 96 V HA 0.259 4.376 4.120 -0.004 0.000 0.234 96 V C 1.094 177.252 176.094 0.106 0.000 1.205 96 V CA 0.824 63.188 62.300 0.107 0.000 1.234 96 V CB -0.103 31.809 31.823 0.149 0.000 1.020 96 V HN 0.540 nan 8.190 nan 0.000 0.491 97 R N -0.573 119.969 120.500 0.070 0.000 2.548 97 R HA 0.486 4.823 4.340 -0.004 0.000 0.280 97 R C 0.466 176.792 176.300 0.043 0.000 1.061 97 R CA 0.327 56.464 56.100 0.061 0.000 0.915 97 R CB 1.643 31.983 30.300 0.066 0.000 1.210 97 R HN 0.472 nan 8.270 nan 0.000 0.442 98 G N 1.739 110.561 108.800 0.036 0.000 2.258 98 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.274 98 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.274 98 G C -0.573 174.339 174.900 0.020 0.000 1.021 98 G CA 0.653 45.769 45.100 0.027 0.000 0.798 98 G HN 0.420 nan 8.290 nan 0.000 0.507 99 V N 0.165 120.089 119.914 0.016 0.000 2.760 99 V HA 0.739 4.856 4.120 -0.004 0.000 0.309 99 V C 0.603 176.695 176.094 -0.003 0.000 1.077 99 V CA -0.286 62.017 62.300 0.006 0.000 0.910 99 V CB 2.033 33.860 31.823 0.005 0.000 1.008 99 V HN 0.758 nan 8.190 nan 0.000 0.424 100 T N 1.213 115.763 114.554 -0.007 0.000 2.874 100 T HA 0.392 4.739 4.350 -0.004 0.000 0.281 100 T C 0.939 175.625 174.700 -0.022 0.000 0.994 100 T CA -0.344 61.748 62.100 -0.012 0.000 1.015 100 T CB 1.147 70.009 68.868 -0.010 0.000 1.028 100 T HN 0.509 nan 8.240 nan 0.000 0.523 101 M N 0.807 120.391 119.600 -0.027 0.000 2.159 101 M HA -0.025 4.452 4.480 -0.004 0.000 0.263 101 M C 1.389 177.671 176.300 -0.030 0.000 1.063 101 M CA 1.608 56.887 55.300 -0.036 0.000 1.110 101 M CB -1.204 31.373 32.600 -0.039 0.000 1.374 101 M HN 0.715 nan 8.290 nan 0.000 0.411 102 D N 0.023 120.409 120.400 -0.024 0.000 2.123 102 D HA -0.217 4.421 4.640 -0.004 0.000 0.196 102 D C 1.908 178.192 176.300 -0.025 0.000 0.992 102 D CA 1.639 55.627 54.000 -0.021 0.000 0.833 102 D CB -0.285 40.505 40.800 -0.016 0.000 0.954 102 D HN 0.643 nan 8.370 nan 0.000 0.455 103 E N -0.263 119.922 120.200 -0.026 0.000 2.106 103 E HA -0.139 4.209 4.350 -0.004 0.000 0.192 103 E C 1.942 178.511 176.600 -0.052 0.000 0.984 103 E CA 0.871 57.251 56.400 -0.033 0.000 0.806 103 E CB 0.018 29.703 29.700 -0.025 0.000 0.750 103 E HN 0.177 nan 8.360 nan 0.000 0.458 104 C N -0.121 119.154 119.300 -0.043 0.000 2.425 104 C HA -0.061 4.397 4.460 -0.004 0.000 0.277 104 C C 2.590 177.541 174.990 -0.065 0.000 1.280 104 C CA 0.393 59.384 59.018 -0.045 0.000 1.744 104 C CB -0.632 27.104 27.740 -0.007 0.000 1.989 104 C HN 0.348 nan 8.230 nan 0.000 0.491 105 V N 0.757 120.647 119.914 -0.041 0.000 2.407 105 V HA -0.205 3.912 4.120 -0.004 0.000 0.248 105 V C 2.587 178.659 176.094 -0.037 0.000 1.055 105 V CA 1.766 64.051 62.300 -0.024 0.000 1.049 105 V CB -0.614 31.201 31.823 -0.014 0.000 0.662 105 V HN 0.510 nan 8.190 nan 0.000 0.455 106 R N -1.056 119.413 120.500 -0.053 0.000 2.115 106 R HA -0.151 4.186 4.340 -0.004 0.000 0.230 106 R C 2.323 178.550 176.300 -0.122 0.000 1.111 106 R CA 1.700 57.765 56.100 -0.058 0.000 0.976 106 R CB -0.662 29.609 30.300 -0.049 0.000 0.870 106 R HN 0.479 nan 8.270 nan 0.000 0.445 107 C N -0.014 119.157 119.300 -0.213 0.000 2.446 107 C HA -0.009 4.449 4.460 -0.004 0.000 0.277 107 C C 2.917 177.554 174.990 -0.588 0.000 1.275 107 C CA 0.681 59.444 59.018 -0.425 0.000 1.727 107 C CB -0.857 26.531 27.740 -0.586 0.000 2.010 107 C HN 0.570 nan 8.230 nan 0.000 0.486 108 A N 0.273 122.836 122.820 -0.427 0.000 1.902 108 A HA -0.241 4.076 4.320 -0.004 0.000 0.217 108 A C 2.079 179.722 177.584 0.098 0.000 1.181 108 A CA 1.649 53.631 52.037 -0.093 0.000 0.623 108 A CB -0.603 18.486 19.000 0.149 0.000 0.818 108 A HN 0.754 nan 8.150 nan 0.000 0.443 109 Q N -0.610 119.224 119.800 0.056 0.000 2.079 109 Q HA -0.053 4.285 4.340 -0.004 0.000 0.200 109 Q C 2.432 178.368 176.000 -0.107 0.000 0.974 109 Q CA 1.304 57.176 55.803 0.116 0.000 0.840 109 Q CB -0.383 28.436 28.738 0.135 0.000 0.898 109 Q HN 0.676 nan 8.270 nan 0.000 0.430 110 A N 0.788 123.535 122.820 -0.121 0.000 1.873 110 A HA -0.192 4.126 4.320 -0.004 0.000 0.215 110 A C 1.901 179.388 177.584 -0.161 0.000 1.186 110 A CA 1.219 53.157 52.037 -0.166 0.000 0.616 110 A CB -0.826 18.103 19.000 -0.118 0.000 0.823 110 A HN 0.455 nan 8.150 nan 0.000 0.442 111 F N 1.290 121.131 119.950 -0.182 0.000 2.102 111 F HA -0.036 4.489 4.527 -0.003 0.000 0.298 111 F C 2.282 178.064 175.800 -0.030 0.000 1.105 111 F CA 1.651 59.619 58.000 -0.053 0.000 1.239 111 F CB -0.803 38.246 39.000 0.083 0.000 0.991 111 F HN 0.189 nan 8.300 nan 0.000 0.474 112 G N -0.466 108.265 108.800 -0.114 0.000 2.446 112 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.217 112 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.217 112 G C 1.555 176.201 174.900 -0.423 0.000 1.168 112 G CA 0.895 45.920 45.100 -0.126 0.000 0.771 112 G HN 0.518 nan 8.290 nan 0.000 0.551 113 Q N -0.146 119.116 119.800 -0.897 0.000 2.079 113 Q HA -0.021 4.317 4.340 -0.004 0.000 0.200 113 Q C 2.749 178.436 176.000 -0.523 0.000 0.974 113 Q CA 0.899 56.062 55.803 -1.067 0.000 0.840 113 Q CB -0.069 27.848 28.738 -1.368 0.000 0.898 113 Q HN 0.443 nan 8.270 nan 0.000 0.430 114 R N -0.005 120.228 120.500 -0.446 0.000 2.096 114 R HA -0.145 4.192 4.340 -0.004 0.000 0.235 114 R C 2.404 178.493 176.300 -0.352 0.000 1.127 114 R CA 1.214 57.119 56.100 -0.326 0.000 0.968 114 R CB -0.402 29.752 30.300 -0.243 0.000 0.861 114 R HN 0.266 nan 8.270 nan 0.000 0.440 115 L N 0.838 121.760 121.223 -0.502 0.000 1.994 115 L HA -0.113 4.224 4.340 -0.004 0.000 0.208 115 L C 2.281 178.938 176.870 -0.355 0.000 1.071 115 L CA 2.105 56.653 54.840 -0.488 0.000 0.745 115 L CB -0.758 40.871 42.059 -0.717 0.000 0.892 115 L HN 0.127 nan 8.230 nan 0.000 0.431 116 A N -0.624 122.029 122.820 -0.278 0.000 1.883 116 A HA -0.247 4.070 4.320 -0.004 0.000 0.217 116 A C 2.152 179.628 177.584 -0.180 0.000 1.186 116 A CA 2.079 54.013 52.037 -0.172 0.000 0.624 116 A CB -0.731 18.247 19.000 -0.037 0.000 0.822 116 A HN 0.670 nan 8.150 nan 0.000 0.444 117 E N -0.704 119.384 120.200 -0.186 0.000 2.158 117 E HA -0.118 4.229 4.350 -0.004 0.000 0.191 117 E C 1.945 178.435 176.600 -0.184 0.000 0.982 117 E CA 0.912 57.217 56.400 -0.158 0.000 0.823 117 E CB -0.101 29.514 29.700 -0.141 0.000 0.766 117 E HN 0.720 nan 8.360 nan 0.000 0.468 118 E N 0.533 120.597 120.200 -0.226 0.000 2.076 118 E HA -0.040 4.307 4.350 -0.004 0.000 0.190 118 E C 1.889 178.300 176.600 -0.315 0.000 0.979 118 E CA 0.606 56.864 56.400 -0.237 0.000 0.807 118 E CB 0.220 29.784 29.700 -0.226 0.000 0.761 118 E HN 0.216 nan 8.360 nan 0.000 0.454 119 L N -0.605 120.377 121.223 -0.402 0.000 2.585 119 L HA 0.207 4.544 4.340 -0.004 0.000 0.226 119 L C 0.990 177.599 176.870 -0.435 0.000 1.113 119 L CA 0.214 54.700 54.840 -0.589 0.000 0.876 119 L CB 0.304 41.877 42.059 -0.809 0.000 1.072 119 L HN 0.199 nan 8.230 nan 0.000 0.468 120 G N 1.789 110.420 108.800 -0.281 0.000 2.298 120 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.287 120 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.287 120 G C -0.073 174.750 174.900 -0.130 0.000 1.075 120 G CA 0.368 45.368 45.100 -0.166 0.000 0.960 120 G HN 0.280 nan 8.290 nan 0.000 0.502 121 V N -3.297 116.520 119.914 -0.162 0.000 3.040 121 V HA 0.978 5.095 4.120 -0.004 0.000 0.312 121 V C -2.359 173.735 176.094 -0.001 0.000 1.115 121 V CA -2.699 59.551 62.300 -0.082 0.000 0.998 121 V CB 2.554 34.220 31.823 -0.261 0.000 1.042 121 V HN 0.154 nan 8.190 nan 0.000 0.433 122 P HA 0.382 nan 4.420 nan 0.000 0.281 122 P C -0.892 176.443 177.300 0.057 0.000 1.252 122 P CA -0.067 63.055 63.100 0.037 0.000 0.778 122 P CB 1.599 33.354 31.700 0.092 0.000 0.895 123 V N 5.139 125.018 119.914 -0.058 0.000 2.588 123 V HA 0.370 4.487 4.120 -0.004 0.000 0.304 123 V C -0.591 175.439 176.094 -0.106 0.000 1.042 123 V CA -0.530 61.812 62.300 0.071 0.000 0.877 123 V CB 1.478 33.411 31.823 0.183 0.000 0.996 123 V HN 0.404 nan 8.190 nan 0.000 0.425 124 Y N 3.786 124.221 120.300 0.225 0.000 2.446 124 Y HA 0.693 5.241 4.550 -0.003 0.000 0.338 124 Y C -0.013 176.027 175.900 0.233 0.000 1.055 124 Y CA -0.854 57.357 58.100 0.184 0.000 1.101 124 Y CB 1.696 40.271 38.460 0.192 0.000 1.221 124 Y HN 0.395 nan 8.280 nan 0.000 0.460 125 L N 3.825 125.249 121.223 0.334 0.000 2.309 125 L HA 0.496 4.833 4.340 -0.004 0.000 0.282 125 L C -0.682 176.402 176.870 0.357 0.000 1.036 125 L CA -0.869 54.169 54.840 0.331 0.000 0.806 125 L CB 0.981 43.163 42.059 0.206 0.000 1.220 125 L HN 0.743 nan 8.230 nan 0.000 0.429 126 Y N 1.346 121.745 120.300 0.164 0.000 2.790 126 Y HA 0.863 5.410 4.550 -0.005 0.000 0.323 126 Y C 0.707 176.666 175.900 0.099 0.000 1.230 126 Y CA -0.266 57.907 58.100 0.120 0.000 1.121 126 Y CB 1.100 39.634 38.460 0.123 0.000 1.328 126 Y HN 0.721 nan 8.280 nan 0.000 0.514 127 G N 1.146 109.783 108.800 -0.271 0.000 2.566 127 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.280 127 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.280 127 G C 0.520 175.312 174.900 -0.179 0.000 1.225 127 G CA 0.598 45.468 45.100 -0.384 0.000 0.966 127 G HN 0.781 nan 8.290 nan 0.000 0.560 128 E N 0.724 120.819 120.200 -0.175 0.000 2.409 128 E HA 0.065 4.412 4.350 -0.004 0.000 0.198 128 E C 2.475 179.043 176.600 -0.054 0.000 1.024 128 E CA 1.300 57.646 56.400 -0.089 0.000 0.861 128 E CB -0.301 29.351 29.700 -0.081 0.000 0.788 128 E HN 0.851 nan 8.360 nan 0.000 0.521 129 A N 0.683 123.470 122.820 -0.054 0.000 2.308 129 A HA 0.392 4.709 4.320 -0.004 0.000 0.217 129 A C 1.213 178.821 177.584 0.041 0.000 1.216 129 A CA 0.317 52.362 52.037 0.013 0.000 0.864 129 A CB 0.146 19.181 19.000 0.058 0.000 0.902 129 A HN 0.132 nan 8.150 nan 0.000 0.499 130 A N 0.101 122.939 122.820 0.029 0.000 2.565 130 A HA 0.243 4.560 4.320 -0.004 0.000 0.237 130 A C 1.164 178.762 177.584 0.023 0.000 1.053 130 A CA 0.400 52.469 52.037 0.053 0.000 0.755 130 A CB -0.088 18.942 19.000 0.051 0.000 0.980 130 A HN 0.519 nan 8.150 nan 0.000 0.506 131 R N 0.346 120.853 120.500 0.012 0.000 2.246 131 R HA 0.053 4.390 4.340 -0.004 0.000 0.199 131 R C 0.223 176.510 176.300 -0.020 0.000 0.984 131 R CA 1.421 57.510 56.100 -0.017 0.000 1.015 131 R CB 0.142 30.409 30.300 -0.055 0.000 0.930 131 R HN 0.910 nan 8.270 nan 0.000 0.475 132 T N -5.042 109.504 114.554 -0.014 0.000 2.916 132 T HA 0.528 4.875 4.350 -0.004 0.000 0.305 132 T C 0.693 175.384 174.700 -0.015 0.000 1.119 132 T CA -0.458 61.628 62.100 -0.023 0.000 1.008 132 T CB 1.740 70.583 68.868 -0.043 0.000 1.129 132 T HN -0.046 nan 8.240 nan 0.000 0.480 133 A N 1.562 124.372 122.820 -0.018 0.000 1.948 133 A HA 0.141 4.458 4.320 -0.004 0.000 0.220 133 A C 2.326 179.904 177.584 -0.011 0.000 1.177 133 A CA 2.094 54.124 52.037 -0.011 0.000 0.636 133 A CB -1.535 17.457 19.000 -0.013 0.000 0.815 133 A HN 1.297 nan 8.150 nan 0.000 0.449 134 G N -1.139 107.642 108.800 -0.033 0.000 2.509 134 G HA2 -0.132 3.825 3.960 -0.004 0.000 0.218 134 G HA3 -0.132 3.825 3.960 -0.004 0.000 0.218 134 G C 1.506 176.382 174.900 -0.039 0.000 1.124 134 G CA 0.601 45.672 45.100 -0.049 0.000 0.776 134 G HN 0.583 nan 8.290 nan 0.000 0.547 135 R N -0.423 120.071 120.500 -0.009 0.000 2.393 135 R HA 0.174 4.512 4.340 -0.004 0.000 0.244 135 R C 2.081 178.452 176.300 0.118 0.000 0.920 135 R CA -0.127 55.998 56.100 0.043 0.000 1.076 135 R CB 0.176 30.512 30.300 0.059 0.000 1.119 135 R HN 0.406 nan 8.270 nan 0.000 0.524 136 Q N 0.353 120.205 119.800 0.088 0.000 2.119 136 Q HA -0.032 4.305 4.340 -0.004 0.000 0.201 136 Q C 0.781 176.893 176.000 0.188 0.000 0.972 136 Q CA 0.942 56.808 55.803 0.106 0.000 0.847 136 Q CB 0.118 28.887 28.738 0.050 0.000 0.903 136 Q HN 0.000 nan 8.270 nan 0.000 0.433 137 S N 0.286 116.075 115.700 0.149 0.000 2.499 137 S HA 0.099 4.567 4.470 -0.004 0.000 0.275 137 S C 0.749 175.445 174.600 0.160 0.000 1.257 137 S CA -0.577 57.719 58.200 0.159 0.000 1.050 137 S CB 0.922 64.178 63.200 0.094 0.000 0.937 137 S HN 0.270 nan 8.310 nan 0.000 0.490 138 L N 7.695 129.012 121.223 0.157 0.000 2.056 138 L HA 0.224 4.562 4.340 -0.004 0.000 0.207 138 L C -1.216 175.669 176.870 0.025 0.000 1.078 138 L CA 1.731 56.565 54.840 -0.010 0.000 0.749 138 L CB -1.448 40.515 42.059 -0.160 0.000 0.901 138 L HN 0.494 nan 8.230 nan 0.000 0.433 139 P HA -0.140 nan 4.420 nan 0.000 0.216 139 P C 1.539 178.883 177.300 0.074 0.000 1.150 139 P CA 1.954 65.088 63.100 0.057 0.000 0.837 139 P CB -0.165 31.568 31.700 0.056 0.000 0.786 140 A N -0.825 122.047 122.820 0.087 0.000 1.898 140 A HA -0.130 4.187 4.320 -0.004 0.000 0.216 140 A C 2.162 179.869 177.584 0.204 0.000 1.181 140 A CA 1.297 53.405 52.037 0.118 0.000 0.620 140 A CB -1.554 17.492 19.000 0.077 0.000 0.819 140 A HN 0.113 nan 8.150 nan 0.000 0.442 141 L N -1.406 119.904 121.223 0.145 0.000 2.141 141 L HA -0.052 4.286 4.340 -0.004 0.000 0.209 141 L C 2.649 179.581 176.870 0.104 0.000 1.094 141 L CA 1.394 56.339 54.840 0.175 0.000 0.763 141 L CB -0.249 41.824 42.059 0.023 0.000 0.908 141 L HN 0.384 nan 8.230 nan 0.000 0.437 142 R N 0.669 121.195 120.500 0.045 0.000 2.310 142 R HA 0.163 4.500 4.340 -0.004 0.000 0.202 142 R C 0.743 177.038 176.300 -0.008 0.000 0.933 142 R CA 0.102 56.204 56.100 0.003 0.000 1.054 142 R CB 0.130 30.443 30.300 0.022 0.000 0.985 142 R HN 0.204 nan 8.270 nan 0.000 0.489 143 A N 0.336 123.168 122.820 0.020 0.000 2.545 143 A HA 0.346 4.664 4.320 -0.004 0.000 0.253 143 A C 1.163 178.693 177.584 -0.090 0.000 1.074 143 A CA 0.865 52.904 52.037 0.004 0.000 0.760 143 A CB -0.371 18.674 19.000 0.074 0.000 1.005 143 A HN 0.590 nan 8.150 nan 0.000 0.506 144 G N 1.316 110.081 108.800 -0.058 0.000 2.234 144 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.235 144 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.235 144 G C 0.236 175.099 174.900 -0.061 0.000 0.997 144 G CA 0.541 45.589 45.100 -0.088 0.000 0.623 144 G HN 1.391 nan 8.290 nan 0.000 0.514 145 E N -2.680 117.497 120.200 -0.038 0.000 4.788 145 E HA -0.362 3.986 4.350 -0.004 0.000 0.194 145 E C 0.655 177.285 176.600 0.050 0.000 1.477 145 E CA 0.914 57.333 56.400 0.031 0.000 2.443 145 E CB -1.074 28.678 29.700 0.088 0.000 2.075 145 E HN 0.896 nan 8.360 nan 0.000 0.466 146 Y N 1.489 121.794 120.300 0.007 0.000 2.151 146 Y HA -0.241 4.306 4.550 -0.005 0.000 0.284 146 Y C 2.182 178.103 175.900 0.034 0.000 1.166 146 Y CA 2.703 60.832 58.100 0.048 0.000 1.163 146 Y CB -0.172 38.322 38.460 0.056 0.000 0.974 146 Y HN 0.453 nan 8.280 nan 0.000 0.511 147 E N 0.165 120.370 120.200 0.009 0.000 2.204 147 E HA -0.138 4.209 4.350 -0.004 0.000 0.195 147 E C 2.111 178.569 176.600 -0.237 0.000 0.990 147 E CA 1.258 57.585 56.400 -0.121 0.000 0.821 147 E CB -0.422 29.287 29.700 0.014 0.000 0.750 147 E HN 0.555 nan 8.360 nan 0.000 0.477 148 A N -0.022 122.671 122.820 -0.211 0.000 2.178 148 A HA 0.088 4.406 4.320 -0.004 0.000 0.211 148 A C 1.893 179.274 177.584 -0.338 0.000 1.157 148 A CA 0.057 51.936 52.037 -0.263 0.000 0.780 148 A CB -0.275 18.574 19.000 -0.251 0.000 0.828 148 A HN 0.159 nan 8.150 nan 0.000 0.476 149 L N -0.188 120.836 121.223 -0.332 0.000 1.990 149 L HA -0.167 4.170 4.340 -0.004 0.000 0.213 149 L C -0.401 176.270 176.870 -0.331 0.000 1.072 149 L CA 1.837 56.523 54.840 -0.258 0.000 0.755 149 L CB -1.503 40.533 42.059 -0.038 0.000 0.889 149 L HN 0.218 nan 8.230 nan 0.000 0.432 150 P HA -0.203 nan 4.420 nan 0.000 0.216 150 P C 1.336 178.462 177.300 -0.289 0.000 1.157 150 P CA 1.401 64.134 63.100 -0.612 0.000 0.880 150 P CB 0.027 31.251 31.700 -0.794 0.000 0.791 151 E N -0.457 119.581 120.200 -0.270 0.000 2.112 151 E HA -0.096 4.251 4.350 -0.004 0.000 0.190 151 E C 1.846 178.353 176.600 -0.155 0.000 0.979 151 E CA 1.048 57.342 56.400 -0.177 0.000 0.814 151 E CB -0.436 29.163 29.700 -0.168 0.000 0.762 151 E HN 0.336 nan 8.360 nan 0.000 0.460 152 K N 0.651 120.896 120.400 -0.257 0.000 2.057 152 K HA -0.029 4.288 4.320 -0.004 0.000 0.207 152 K C 2.237 178.816 176.600 -0.035 0.000 1.049 152 K CA 0.795 56.873 56.287 -0.348 0.000 0.931 152 K CB -0.208 31.818 32.500 -0.790 0.000 0.714 152 K HN 0.060 nan 8.250 nan 0.000 0.440 153 L N 1.111 122.341 121.223 0.011 0.000 2.450 153 L HA -0.158 4.180 4.340 -0.004 0.000 0.224 153 L C 1.774 178.710 176.870 0.111 0.000 1.149 153 L CA 1.051 55.970 54.840 0.131 0.000 0.816 153 L CB -0.210 41.934 42.059 0.142 0.000 0.932 153 L HN 0.142 nan 8.230 nan 0.000 0.449 154 K N -0.427 120.010 120.400 0.062 0.000 2.400 154 K HA 0.043 4.360 4.320 -0.004 0.000 0.194 154 K C 0.251 176.902 176.600 0.086 0.000 1.033 154 K CA 0.187 56.509 56.287 0.057 0.000 1.021 154 K CB 0.216 32.727 32.500 0.019 0.000 0.808 154 K HN 0.386 nan 8.250 nan 0.000 0.505 155 Q N -0.134 119.749 119.800 0.138 0.000 2.257 155 Q HA 0.295 4.633 4.340 -0.004 0.000 0.255 155 Q C 0.651 176.764 176.000 0.188 0.000 0.920 155 Q CA -0.437 55.472 55.803 0.177 0.000 0.927 155 Q CB 1.685 30.588 28.738 0.275 0.000 1.229 155 Q HN 0.087 nan 8.270 nan 0.000 0.433 156 A N 2.610 125.501 122.820 0.119 0.000 1.978 156 A HA -0.263 4.055 4.320 -0.004 0.000 0.220 156 A C 1.858 179.486 177.584 0.073 0.000 1.170 156 A CA 1.883 53.971 52.037 0.084 0.000 0.636 156 A CB -0.314 18.715 19.000 0.047 0.000 0.810 156 A HN 0.953 nan 8.150 nan 0.000 0.448 157 E N -1.534 118.704 120.200 0.063 0.000 2.160 157 E HA -0.215 4.132 4.350 -0.004 0.000 0.195 157 E C 0.839 177.338 176.600 -0.168 0.000 0.991 157 E CA 1.119 57.476 56.400 -0.072 0.000 0.810 157 E CB -0.151 29.484 29.700 -0.109 0.000 0.742 157 E HN 0.831 nan 8.360 nan 0.000 0.466 158 W N 0.763 122.119 121.300 0.094 0.000 3.194 158 W HA 0.421 5.078 4.660 -0.005 0.000 0.408 158 W C 0.091 176.756 176.519 0.244 0.000 1.072 158 W CA -0.367 57.084 57.345 0.176 0.000 1.953 158 W CB 0.201 29.743 29.460 0.137 0.000 1.091 158 W HN 0.007 nan 8.180 nan 0.000 0.699 159 A N 3.373 126.346 122.820 0.254 0.000 2.546 159 A HA 0.180 4.497 4.320 -0.004 0.000 0.243 159 A C -1.626 175.992 177.584 0.056 0.000 1.063 159 A CA -0.912 51.208 52.037 0.139 0.000 0.757 159 A CB -0.362 18.670 19.000 0.053 0.000 0.991 159 A HN -0.008 nan 8.150 nan 0.000 0.503 160 P HA 0.072 nan 4.420 nan 0.000 0.272 160 P C -0.160 176.937 177.300 -0.339 0.000 1.230 160 P CA -0.233 62.544 63.100 -0.538 0.000 0.788 160 P CB 0.767 32.164 31.700 -0.506 0.000 0.949 161 D N 0.120 120.276 120.400 -0.406 0.000 2.183 161 D HA 0.013 4.650 4.640 -0.004 0.000 0.203 161 D C 0.313 176.172 176.300 -0.735 0.000 0.969 161 D CA 1.538 55.231 54.000 -0.511 0.000 0.842 161 D CB 0.060 40.552 40.800 -0.513 0.000 0.957 161 D HN 0.380 nan 8.370 nan 0.000 0.484 162 F N -0.963 118.917 119.950 -0.117 0.000 2.613 162 F HA 0.478 5.003 4.527 -0.004 0.000 0.310 162 F C 0.804 176.536 175.800 -0.113 0.000 1.085 162 F CA -0.616 57.327 58.000 -0.095 0.000 0.945 162 F CB 2.469 41.419 39.000 -0.083 0.000 1.298 162 F HN -0.011 nan 8.300 nan 0.000 0.455 163 G N 2.067 110.938 108.800 0.119 0.000 2.756 163 G HA2 -0.044 3.913 3.960 -0.004 0.000 0.678 163 G HA3 -0.044 3.913 3.960 -0.004 0.000 0.678 163 G C -3.172 171.731 174.900 0.004 0.000 1.349 163 G CA -1.316 43.798 45.100 0.023 0.000 0.847 163 G HN 0.504 nan 8.290 nan 0.000 0.548 164 P HA 0.401 nan 4.420 nan 0.000 0.274 164 P C 0.280 177.600 177.300 0.032 0.000 1.231 164 P CA -0.160 62.948 63.100 0.013 0.000 0.790 164 P CB 1.230 32.935 31.700 0.009 0.000 0.951 165 S N -0.059 115.670 115.700 0.048 0.000 2.685 165 S HA 0.321 4.789 4.470 -0.004 0.000 0.240 165 S C 0.765 175.430 174.600 0.109 0.000 0.967 165 S CA -0.408 57.840 58.200 0.080 0.000 1.009 165 S CB -0.563 62.684 63.200 0.078 0.000 0.776 165 S HN 0.664 nan 8.310 nan 0.000 0.467 166 A N 1.309 124.192 122.820 0.104 0.000 2.293 166 A HA 0.686 5.004 4.320 -0.004 0.000 0.302 166 A C -0.531 177.167 177.584 0.190 0.000 1.119 166 A CA -0.525 51.589 52.037 0.129 0.000 0.823 166 A CB 0.253 19.305 19.000 0.086 0.000 1.097 166 A HN 0.384 nan 8.150 nan 0.000 0.491 167 F N 2.930 122.914 119.950 0.057 0.000 2.421 167 F HA 0.483 5.008 4.527 -0.004 0.000 0.358 167 F C -0.346 175.507 175.800 0.090 0.000 1.115 167 F CA -0.598 57.437 58.000 0.059 0.000 1.160 167 F CB 0.912 39.916 39.000 0.006 0.000 1.123 167 F HN 0.184 nan 8.300 nan 0.000 0.508 168 V N 10.350 129.995 119.914 -0.448 0.000 2.277 168 V HA 0.188 4.306 4.120 -0.004 0.000 0.269 168 V C -1.600 174.141 176.094 -0.587 0.000 1.036 168 V CA -1.363 60.741 62.300 -0.325 0.000 0.821 168 V CB 0.988 32.808 31.823 -0.005 0.000 1.052 168 V HN 0.664 nan 8.190 nan 0.000 0.462 169 P HA -0.233 nan 4.420 nan 0.000 0.217 169 P C 1.887 179.152 177.300 -0.060 0.000 1.158 169 P CA 2.064 64.950 63.100 -0.357 0.000 0.887 169 P CB 0.183 31.839 31.700 -0.074 0.000 0.792 170 S N -2.951 112.698 115.700 -0.086 0.000 2.453 170 S HA -0.125 4.342 4.470 -0.004 0.000 0.231 170 S C 1.859 176.421 174.600 -0.063 0.000 1.005 170 S CA 0.306 58.447 58.200 -0.099 0.000 0.949 170 S CB -1.086 62.007 63.200 -0.178 0.000 0.774 170 S HN 0.336 nan 8.310 nan 0.000 0.510 171 W N 2.123 123.317 121.300 -0.176 0.000 3.033 171 W HA 0.369 5.028 4.660 -0.002 0.000 0.250 171 W C 1.143 177.684 176.519 0.035 0.000 1.105 171 W CA 0.891 58.187 57.345 -0.082 0.000 1.655 171 W CB 0.212 29.672 29.460 0.000 0.000 1.001 171 W HN 0.491 nan 8.180 nan 0.000 0.653 172 G N 1.598 110.566 108.800 0.280 0.000 2.520 172 G HA2 -0.010 3.948 3.960 -0.004 0.000 0.248 172 G HA3 -0.010 3.948 3.960 -0.004 0.000 0.248 172 G C -0.552 174.607 174.900 0.431 0.000 1.161 172 G CA 0.372 45.682 45.100 0.351 0.000 0.946 172 G HN 0.945 nan 8.290 nan 0.000 0.565 173 A N -1.462 121.568 122.820 0.351 0.000 2.539 173 A HA 0.894 5.211 4.320 -0.004 0.000 0.296 173 A C -0.279 177.527 177.584 0.371 0.000 1.073 173 A CA 0.819 53.124 52.037 0.447 0.000 0.700 173 A CB 1.820 21.114 19.000 0.491 0.000 1.296 173 A HN 1.530 nan 8.150 nan 0.000 0.405 174 T N 0.731 115.569 114.554 0.474 0.000 2.885 174 T HA 0.600 4.948 4.350 -0.004 0.000 0.285 174 T C -0.747 174.183 174.700 0.384 0.000 1.019 174 T CA -0.370 61.962 62.100 0.387 0.000 1.010 174 T CB 1.517 70.694 68.868 0.514 0.000 1.022 174 T HN 0.562 nan 8.240 nan 0.000 0.466 175 V N 2.074 122.153 119.914 0.275 0.000 2.495 175 V HA 0.819 4.936 4.120 -0.004 0.000 0.298 175 V C -0.067 176.218 176.094 0.319 0.000 1.031 175 V CA -0.740 61.722 62.300 0.270 0.000 0.871 175 V CB 1.329 33.173 31.823 0.036 0.000 0.988 175 V HN 1.102 nan 8.190 nan 0.000 0.432 176 A N 3.325 126.432 122.820 0.479 0.000 2.401 176 A HA 1.058 5.375 4.320 -0.004 0.000 0.310 176 A C 0.036 178.005 177.584 0.642 0.000 1.075 176 A CA 0.024 52.413 52.037 0.587 0.000 0.746 176 A CB 2.066 21.492 19.000 0.710 0.000 1.277 176 A HN 1.385 nan 8.150 nan 0.000 0.425 177 G N -1.109 108.031 108.800 0.567 0.000 2.428 177 G HA2 0.745 4.702 3.960 -0.004 0.000 0.304 177 G HA3 0.745 4.702 3.960 -0.004 0.000 0.304 177 G C -1.116 173.855 174.900 0.118 0.000 1.303 177 G CA 0.242 45.468 45.100 0.210 0.000 0.825 177 G HN 1.906 nan 8.290 nan 0.000 0.484 178 A N -0.495 122.266 122.820 -0.098 0.000 2.401 178 A HA 1.042 5.359 4.320 -0.004 0.000 0.310 178 A C -0.125 177.351 177.584 -0.180 0.000 1.075 178 A CA -0.247 51.759 52.037 -0.051 0.000 0.746 178 A CB 1.695 20.689 19.000 -0.011 0.000 1.277 178 A HN 1.656 nan 8.150 nan 0.000 0.425 179 R N 0.473 120.892 120.500 -0.134 0.000 2.741 179 R HA 0.528 4.866 4.340 -0.004 0.000 0.274 179 R C -1.206 175.017 176.300 -0.128 0.000 1.029 179 R CA -1.071 54.949 56.100 -0.133 0.000 0.880 179 R CB 0.850 31.075 30.300 -0.125 0.000 1.264 179 R HN 0.497 nan 8.270 nan 0.000 0.465 180 K N 0.308 120.652 120.400 -0.093 0.000 2.117 180 K HA 0.284 4.601 4.320 -0.004 0.000 0.240 180 K C -0.551 176.016 176.600 -0.055 0.000 1.031 180 K CA -0.564 55.660 56.287 -0.104 0.000 0.909 180 K CB 0.269 32.755 32.500 -0.025 0.000 1.097 180 K HN 0.221 nan 8.250 nan 0.000 0.492 181 F N 1.553 121.548 119.950 0.076 0.000 2.629 181 F HA -0.019 4.505 4.527 -0.004 0.000 0.377 181 F C 0.590 176.471 175.800 0.135 0.000 1.101 181 F CA 0.398 58.463 58.000 0.109 0.000 1.301 181 F CB 0.017 39.115 39.000 0.163 0.000 1.062 181 F HN 0.228 nan 8.300 nan 0.000 0.583 182 L N 4.960 126.376 121.223 0.322 0.000 2.362 182 L HA 0.635 4.972 4.340 -0.004 0.000 0.271 182 L C -1.511 175.485 176.870 0.211 0.000 1.002 182 L CA -0.721 54.260 54.840 0.235 0.000 0.818 182 L CB 1.483 43.650 42.059 0.180 0.000 1.298 182 L HN 0.422 nan 8.230 nan 0.000 0.420 183 L N 4.882 126.209 121.223 0.173 0.000 2.287 183 L HA 0.635 4.973 4.340 -0.004 0.000 0.287 183 L C 0.014 176.979 176.870 0.159 0.000 1.022 183 L CA -0.673 54.240 54.840 0.122 0.000 0.814 183 L CB 1.622 43.701 42.059 0.033 0.000 1.217 183 L HN 0.727 nan 8.230 nan 0.000 0.420 184 A N 4.099 127.024 122.820 0.175 0.000 2.316 184 A HA 0.556 4.873 4.320 -0.004 0.000 0.311 184 A C -1.048 176.699 177.584 0.273 0.000 1.339 184 A CA -0.133 52.027 52.037 0.204 0.000 0.960 184 A CB -0.055 19.060 19.000 0.192 0.000 1.152 184 A HN 0.512 nan 8.150 nan 0.000 0.547 185 F N 3.957 123.939 119.950 0.055 0.000 2.507 185 F HA 0.484 5.008 4.527 -0.004 0.000 0.328 185 F C -0.991 174.823 175.800 0.022 0.000 1.136 185 F CA -1.325 56.699 58.000 0.039 0.000 0.930 185 F CB 1.596 40.609 39.000 0.022 0.000 1.166 185 F HN 0.511 nan 8.300 nan 0.000 0.436 186 N N 6.539 125.052 118.700 -0.312 0.000 2.362 186 N HA 0.488 5.225 4.740 -0.004 0.000 0.298 186 N C -1.267 173.926 175.510 -0.530 0.000 1.048 186 N CA -0.376 52.462 53.050 -0.354 0.000 0.858 186 N CB 2.479 40.913 38.487 -0.089 0.000 1.218 186 N HN 0.426 nan 8.380 nan 0.000 0.488 187 I N 1.884 122.198 120.570 -0.427 0.000 2.354 187 I HA 0.203 4.370 4.170 -0.004 0.000 0.292 187 I C 0.070 176.097 176.117 -0.149 0.000 0.989 187 I CA -0.657 60.472 61.300 -0.286 0.000 1.188 187 I CB 0.759 38.614 38.000 -0.241 0.000 1.342 187 I HN 0.184 nan 8.210 nan 0.000 0.457 188 N N 7.442 126.100 118.700 -0.069 0.000 2.514 188 N HA 0.508 5.246 4.740 -0.004 0.000 0.277 188 N C -0.854 174.635 175.510 -0.036 0.000 1.126 188 N CA -0.163 52.862 53.050 -0.041 0.000 0.978 188 N CB 1.359 39.838 38.487 -0.013 0.000 1.106 188 N HN 0.434 nan 8.380 nan 0.000 0.461 189 L N 1.676 122.878 121.223 -0.035 0.000 2.401 189 L HA 0.423 4.760 4.340 -0.004 0.000 0.266 189 L C -0.241 176.635 176.870 0.010 0.000 0.991 189 L CA -0.737 54.092 54.840 -0.018 0.000 0.818 189 L CB 2.203 44.250 42.059 -0.021 0.000 1.321 189 L HN 0.257 nan 8.230 nan 0.000 0.413 190 L N 3.249 124.485 121.223 0.022 0.000 2.358 190 L HA 0.340 4.677 4.340 -0.004 0.000 0.274 190 L C 0.159 177.069 176.870 0.067 0.000 1.136 190 L CA 0.085 54.954 54.840 0.048 0.000 0.970 190 L CB 0.038 42.119 42.059 0.036 0.000 1.314 190 L HN 0.753 nan 8.230 nan 0.000 0.427 191 S N -0.148 115.621 115.700 0.114 0.000 2.757 191 S HA 0.583 5.050 4.470 -0.004 0.000 0.285 191 S C -0.229 174.483 174.600 0.187 0.000 1.196 191 S CA -0.596 57.670 58.200 0.110 0.000 0.856 191 S CB 1.704 64.945 63.200 0.070 0.000 1.212 191 S HN 0.336 nan 8.310 nan 0.000 0.516 192 T N -1.414 113.207 114.554 0.111 0.000 2.847 192 T HA 0.460 4.807 4.350 -0.004 0.000 0.279 192 T C 1.131 175.914 174.700 0.139 0.000 0.984 192 T CA -0.563 61.579 62.100 0.070 0.000 0.988 192 T CB 1.010 69.877 68.868 -0.002 0.000 1.040 192 T HN 0.838 nan 8.240 nan 0.000 0.528 193 R N 0.234 120.799 120.500 0.109 0.000 2.081 193 R HA -0.144 4.194 4.340 -0.004 0.000 0.235 193 R C 2.301 178.673 176.300 0.120 0.000 1.131 193 R CA 1.936 58.142 56.100 0.176 0.000 0.960 193 R CB -0.374 30.001 30.300 0.124 0.000 0.856 193 R HN 0.949 nan 8.270 nan 0.000 0.436 194 E N 0.275 120.516 120.200 0.069 0.000 2.077 194 E HA -0.248 4.100 4.350 -0.004 0.000 0.193 194 E C 1.940 178.592 176.600 0.086 0.000 0.989 194 E CA 1.430 57.876 56.400 0.077 0.000 0.800 194 E CB 0.051 29.774 29.700 0.039 0.000 0.746 194 E HN 0.496 nan 8.360 nan 0.000 0.452 195 Q N -0.100 119.737 119.800 0.062 0.000 2.084 195 Q HA -0.131 4.206 4.340 -0.004 0.000 0.202 195 Q C 2.229 178.252 176.000 0.038 0.000 0.978 195 Q CA 1.345 57.172 55.803 0.041 0.000 0.844 195 Q CB -0.138 28.620 28.738 0.033 0.000 0.898 195 Q HN 0.369 nan 8.270 nan 0.000 0.426 196 A N 0.538 123.395 122.820 0.062 0.000 1.930 196 A HA -0.225 4.093 4.320 -0.004 0.000 0.217 196 A C 1.865 179.469 177.584 0.032 0.000 1.175 196 A CA 1.410 53.466 52.037 0.032 0.000 0.627 196 A CB -0.766 18.263 19.000 0.049 0.000 0.815 196 A HN 0.443 nan 8.150 nan 0.000 0.443 197 H N -0.560 118.497 119.070 -0.023 0.000 2.389 197 H HA 0.003 4.556 4.556 -0.004 0.000 0.299 197 H C 2.309 177.615 175.328 -0.036 0.000 1.081 197 H CA 1.226 57.253 56.048 -0.035 0.000 1.345 197 H CB 0.073 29.831 29.762 -0.007 0.000 1.393 197 H HN 0.434 nan 8.280 nan 0.000 0.520 198 R N 0.082 120.567 120.500 -0.024 0.000 2.081 198 R HA -0.103 4.235 4.340 -0.004 0.000 0.235 198 R C 2.526 178.761 176.300 -0.108 0.000 1.131 198 R CA 1.372 57.427 56.100 -0.074 0.000 0.960 198 R CB -0.066 30.223 30.300 -0.019 0.000 0.856 198 R HN 0.350 nan 8.270 nan 0.000 0.436 199 I N 0.427 120.945 120.570 -0.087 0.000 2.252 199 I HA -0.239 3.928 4.170 -0.004 0.000 0.245 199 I C 2.601 178.642 176.117 -0.127 0.000 1.102 199 I CA 1.098 62.341 61.300 -0.094 0.000 1.385 199 I CB -0.405 37.546 38.000 -0.081 0.000 1.064 199 I HN 0.183 nan 8.210 nan 0.000 0.414 200 A N 1.063 123.784 122.820 -0.164 0.000 1.908 200 A HA -0.181 4.136 4.320 -0.004 0.000 0.218 200 A C 2.290 179.749 177.584 -0.208 0.000 1.181 200 A CA 1.488 53.409 52.037 -0.192 0.000 0.627 200 A CB -0.870 17.996 19.000 -0.223 0.000 0.818 200 A HN 0.396 nan 8.150 nan 0.000 0.445 201 L N -0.603 120.455 121.223 -0.275 0.000 2.083 201 L HA -0.167 4.170 4.340 -0.004 0.000 0.209 201 L C 1.737 178.530 176.870 -0.128 0.000 1.083 201 L CA 1.333 56.040 54.840 -0.221 0.000 0.752 201 L CB -0.551 41.363 42.059 -0.241 0.000 0.899 201 L HN 0.314 nan 8.230 nan 0.000 0.433 202 D N -0.311 120.023 120.400 -0.111 0.000 2.277 202 D HA -0.034 4.603 4.640 -0.004 0.000 0.208 202 D C 2.291 178.550 176.300 -0.069 0.000 0.962 202 D CA 0.913 54.866 54.000 -0.077 0.000 0.865 202 D CB 0.294 41.054 40.800 -0.066 0.000 0.939 202 D HN 0.327 nan 8.370 nan 0.000 0.510 203 L N 0.502 121.677 121.223 -0.080 0.000 2.253 203 L HA 0.098 4.436 4.340 -0.004 0.000 0.205 203 L C 1.140 177.976 176.870 -0.058 0.000 1.078 203 L CA -0.078 54.722 54.840 -0.067 0.000 0.805 203 L CB -0.085 41.930 42.059 -0.072 0.000 0.963 203 L HN -0.066 nan 8.230 nan 0.000 0.459 204 R N 1.075 121.535 120.500 -0.067 0.000 2.698 204 R HA -0.097 4.241 4.340 -0.004 0.000 0.266 204 R C 0.880 177.158 176.300 -0.036 0.000 1.026 204 R CA 0.114 56.184 56.100 -0.050 0.000 1.102 204 R CB 0.518 30.782 30.300 -0.058 0.000 0.978 204 R HN 0.158 nan 8.270 nan 0.000 0.436 205 E N 1.991 122.177 120.200 -0.022 0.000 2.058 205 E HA -0.290 4.057 4.350 -0.004 0.000 0.194 205 E C 1.535 178.126 176.600 -0.015 0.000 0.997 205 E CA 1.712 58.102 56.400 -0.017 0.000 0.801 205 E CB 0.054 29.749 29.700 -0.008 0.000 0.746 205 E HN 0.774 nan 8.360 nan 0.000 0.450 206 Q N -0.019 119.774 119.800 -0.011 0.000 2.308 206 Q HA -0.066 4.271 4.340 -0.004 0.000 0.209 206 Q C 1.087 177.077 176.000 -0.017 0.000 0.985 206 Q CA 0.464 56.263 55.803 -0.008 0.000 0.881 206 Q CB -0.356 28.382 28.738 -0.000 0.000 0.917 206 Q HN 0.409 nan 8.270 nan 0.000 0.443 215 R N -1.159 119.321 120.500 -0.034 0.000 2.173 215 R HA 0.224 4.562 4.340 -0.004 0.000 0.208 215 R C 0.507 176.788 176.300 -0.032 0.000 1.035 215 R CA 0.482 56.563 56.100 -0.032 0.000 1.004 215 R CB -0.067 30.213 30.300 -0.035 0.000 0.917 215 R HN 0.310 nan 8.270 nan 0.000 0.462 216 L N 2.455 123.657 121.223 -0.035 0.000 2.262 216 L HA 0.288 4.625 4.340 -0.004 0.000 0.288 216 L C -0.146 176.709 176.870 -0.026 0.000 1.035 216 L CA -0.796 54.023 54.840 -0.035 0.000 0.820 216 L CB 1.154 43.190 42.059 -0.037 0.000 1.204 216 L HN -0.149 nan 8.230 nan 0.000 0.424 217 K N 3.954 124.339 120.400 -0.025 0.000 2.382 217 K HA 0.080 4.398 4.320 -0.004 0.000 0.275 217 K C 0.444 177.036 176.600 -0.013 0.000 1.009 217 K CA -0.220 56.056 56.287 -0.018 0.000 0.970 217 K CB 0.496 32.984 32.500 -0.020 0.000 0.934 217 K HN 0.371 nan 8.250 nan 0.000 0.479 218 K N -0.770 119.627 120.400 -0.004 0.000 3.069 218 K HA -0.156 4.162 4.320 -0.004 0.000 0.267 218 K C -0.737 175.874 176.600 0.018 0.000 1.082 218 K CA 0.483 56.774 56.287 0.007 0.000 0.782 218 K CB -1.949 30.551 32.500 -0.000 0.000 1.230 218 K HN 0.375 nan 8.250 nan 0.000 0.488 219 V N 0.812 120.733 119.914 0.012 0.000 2.638 219 V HA 0.271 4.389 4.120 -0.004 0.000 0.306 219 V C 0.184 176.284 176.094 0.010 0.000 1.052 219 V CA -0.797 61.514 62.300 0.018 0.000 0.885 219 V CB 2.189 34.016 31.823 0.007 0.000 0.999 219 V HN 0.163 nan 8.190 nan 0.000 0.424 220 Q N 2.448 122.259 119.800 0.019 0.000 2.266 220 Q HA 0.894 5.231 4.340 -0.004 0.000 0.261 220 Q C -0.519 175.465 176.000 -0.026 0.000 0.985 220 Q CA -0.648 55.157 55.803 0.004 0.000 0.873 220 Q CB 2.638 31.392 28.738 0.027 0.000 1.306 220 Q HN 0.948 nan 8.270 nan 0.000 0.447 221 A N 1.923 124.708 122.820 -0.058 0.000 2.604 221 A HA 0.819 5.136 4.320 -0.004 0.000 0.295 221 A C -1.338 176.173 177.584 -0.122 0.000 1.067 221 A CA -0.608 51.364 52.037 -0.109 0.000 0.683 221 A CB 1.207 20.139 19.000 -0.113 0.000 1.281 221 A HN 0.757 nan 8.150 nan 0.000 0.407 222 I N -1.579 118.893 120.570 -0.164 0.000 3.195 222 I HA 0.937 5.105 4.170 -0.004 0.000 0.313 222 I C -0.039 176.012 176.117 -0.110 0.000 1.237 222 I CA -1.070 60.211 61.300 -0.031 0.000 0.963 222 I CB 2.194 40.200 38.000 0.009 0.000 1.278 222 I HN 0.903 nan 8.210 nan 0.000 0.460 223 G N 1.659 110.571 108.800 0.187 0.000 2.452 223 G HA2 0.738 4.696 3.960 -0.004 0.000 0.324 223 G HA3 0.738 4.696 3.960 -0.004 0.000 0.324 223 G C -1.764 173.199 174.900 0.104 0.000 1.214 223 G CA -0.555 44.552 45.100 0.011 0.000 0.947 223 G HN 0.968 nan 8.290 nan 0.000 0.478 224 W N 0.912 122.254 121.300 0.069 0.000 3.018 224 W HA 0.776 5.434 4.660 -0.004 0.000 0.382 224 W C -2.560 174.032 176.519 0.122 0.000 1.161 224 W CA -2.725 54.662 57.345 0.069 0.000 1.144 224 W CB 0.822 30.304 29.460 0.037 0.000 1.499 224 W HN 0.473 nan 8.180 nan 0.000 0.596 225 Y N 1.241 121.754 120.300 0.355 0.000 2.425 225 Y HA 0.626 5.173 4.550 -0.004 0.000 0.344 225 Y C -0.638 175.296 175.900 0.056 0.000 0.969 225 Y CA -1.472 56.741 58.100 0.189 0.000 1.052 225 Y CB 1.848 40.362 38.460 0.089 0.000 1.215 225 Y HN 0.410 nan 8.280 nan 0.000 0.451 226 L N 6.101 127.147 121.223 -0.295 0.000 2.287 226 L HA 0.239 4.577 4.340 -0.004 0.000 0.280 226 L C 0.356 177.139 176.870 -0.145 0.000 1.055 226 L CA -0.398 54.325 54.840 -0.195 0.000 0.863 226 L CB 0.886 42.849 42.059 -0.159 0.000 1.245 226 L HN 0.774 nan 8.230 nan 0.000 0.432 227 D N 1.692 122.112 120.400 0.033 0.000 2.144 227 D HA -0.191 4.446 4.640 -0.004 0.000 0.199 227 D C 1.786 178.107 176.300 0.034 0.000 0.984 227 D CA 1.299 55.366 54.000 0.112 0.000 0.834 227 D CB 0.331 41.186 40.800 0.091 0.000 0.955 227 D HN 0.631 nan 8.370 nan 0.000 0.465 228 E N 0.920 121.111 120.200 -0.014 0.000 2.347 228 E HA -0.150 4.198 4.350 -0.004 0.000 0.196 228 E C 1.094 177.680 176.600 -0.023 0.000 1.008 228 E CA 0.837 57.227 56.400 -0.018 0.000 0.852 228 E CB 0.027 29.709 29.700 -0.030 0.000 0.783 228 E HN 0.107 nan 8.360 nan 0.000 0.505 229 K N 0.687 121.058 120.400 -0.048 0.000 2.402 229 K HA 0.049 4.366 4.320 -0.004 0.000 0.204 229 K C 0.187 176.750 176.600 -0.063 0.000 1.056 229 K CA 0.057 56.313 56.287 -0.052 0.000 1.069 229 K CB -0.108 32.353 32.500 -0.065 0.000 0.888 229 K HN 0.066 nan 8.250 nan 0.000 0.546 230 N N 1.419 120.086 118.700 -0.055 0.000 2.714 230 N HA -0.205 4.533 4.740 -0.004 0.000 0.253 230 N C -1.177 174.271 175.510 -0.102 0.000 1.024 230 N CA 0.760 53.821 53.050 0.019 0.000 0.726 230 N CB -1.430 37.104 38.487 0.079 0.000 0.908 230 N HN 0.263 nan 8.380 nan 0.000 0.542 231 L N -3.927 116.995 121.223 -0.502 0.000 2.622 231 L HA 1.006 5.344 4.340 -0.004 0.000 0.258 231 L C -0.381 175.990 176.870 -0.831 0.000 0.996 231 L CA -0.838 53.732 54.840 -0.449 0.000 0.858 231 L CB 1.122 43.077 42.059 -0.174 0.000 1.449 231 L HN 0.040 nan 8.230 nan 0.000 0.411 232 A N 0.470 123.081 122.820 -0.347 0.000 2.269 232 A HA 0.932 5.249 4.320 -0.004 0.000 0.319 232 A C -0.738 176.830 177.584 -0.027 0.000 1.110 232 A CA -0.452 51.523 52.037 -0.103 0.000 0.847 232 A CB 1.145 20.266 19.000 0.201 0.000 1.161 232 A HN 0.784 nan 8.150 nan 0.000 0.497 233 Q N -0.335 119.483 119.800 0.028 0.000 2.345 233 Q HA 0.481 4.819 4.340 -0.004 0.000 0.275 233 Q C -1.698 174.143 176.000 -0.266 0.000 1.063 233 Q CA -0.815 54.930 55.803 -0.097 0.000 0.819 233 Q CB 2.641 31.365 28.738 -0.023 0.000 1.356 233 Q HN 0.444 nan 8.270 nan 0.000 0.418 234 V N 1.904 121.661 119.914 -0.263 0.000 2.334 234 V HA 0.190 4.307 4.120 -0.004 0.000 0.267 234 V C -0.112 175.743 176.094 -0.399 0.000 1.040 234 V CA -0.095 62.032 62.300 -0.289 0.000 0.866 234 V CB 1.211 32.913 31.823 -0.202 0.000 1.019 234 V HN 0.682 nan 8.190 nan 0.000 0.468 235 S N 4.713 120.046 115.700 -0.611 0.000 2.452 235 S HA 0.610 5.077 4.470 -0.004 0.000 0.284 235 S C 0.151 174.543 174.600 -0.348 0.000 1.171 235 S CA -0.294 57.519 58.200 -0.644 0.000 1.064 235 S CB 0.608 62.971 63.200 -1.395 0.000 0.967 235 S HN 0.977 nan 8.310 nan 0.000 0.484 236 T N 2.449 116.902 114.554 -0.167 0.000 2.916 236 T HA 0.590 4.938 4.350 -0.004 0.000 0.292 236 T C -1.140 173.596 174.700 0.060 0.000 1.055 236 T CA -1.042 61.034 62.100 -0.039 0.000 1.009 236 T CB 1.331 70.218 68.868 0.032 0.000 1.118 236 T HN 0.478 nan 8.240 nan 0.000 0.497 237 N N 1.550 120.293 118.700 0.071 0.000 2.399 237 N HA 0.461 5.198 4.740 -0.004 0.000 0.280 237 N C -1.478 174.096 175.510 0.107 0.000 1.008 237 N CA -0.576 52.541 53.050 0.111 0.000 0.894 237 N CB 1.540 40.094 38.487 0.111 0.000 1.273 237 N HN 0.483 nan 8.380 nan 0.000 0.486 238 L N 3.273 124.572 121.223 0.126 0.000 2.268 238 L HA 0.324 4.661 4.340 -0.004 0.000 0.289 238 L C 1.624 178.571 176.870 0.128 0.000 1.064 238 L CA 0.041 54.948 54.840 0.111 0.000 0.824 238 L CB 0.639 42.763 42.059 0.108 0.000 1.202 238 L HN 0.481 nan 8.230 nan 0.000 0.433 239 L N 1.260 122.542 121.223 0.098 0.000 2.217 239 L HA 0.058 4.396 4.340 -0.004 0.000 0.211 239 L C 0.252 177.168 176.870 0.077 0.000 1.107 239 L CA 0.790 55.686 54.840 0.093 0.000 0.783 239 L CB -0.014 42.086 42.059 0.068 0.000 0.919 239 L HN 0.615 nan 8.230 nan 0.000 0.442 240 D N -0.759 119.673 120.400 0.054 0.000 2.351 240 D HA 0.063 4.700 4.640 -0.004 0.000 0.235 240 D C 0.587 176.858 176.300 -0.049 0.000 1.331 240 D CA -0.505 53.476 54.000 -0.031 0.000 0.959 240 D CB 0.682 41.441 40.800 -0.067 0.000 1.432 240 D HN 0.068 nan 8.370 nan 0.000 0.544 241 F N 1.591 121.545 119.950 0.007 0.000 2.408 241 F HA 0.068 4.592 4.527 -0.004 0.000 0.300 241 F C 1.492 177.285 175.800 -0.011 0.000 1.090 241 F CA 0.645 58.632 58.000 -0.022 0.000 1.427 241 F CB -0.065 38.916 39.000 -0.031 0.000 1.070 241 F HN 0.111 nan 8.300 nan 0.000 0.549 242 E N 1.038 120.903 120.200 -0.559 0.000 2.274 242 E HA -0.057 4.290 4.350 -0.004 0.000 0.194 242 E C 2.445 178.970 176.600 -0.124 0.000 0.996 242 E CA 0.898 57.094 56.400 -0.339 0.000 0.840 242 E CB -0.189 29.264 29.700 -0.413 0.000 0.772 242 E HN 0.490 nan 8.360 nan 0.000 0.491 243 V N 0.055 119.904 119.914 -0.108 0.000 2.374 243 V HA -0.015 4.103 4.120 -0.004 0.000 0.241 243 V C 0.864 176.932 176.094 -0.043 0.000 1.034 243 V CA 1.169 63.434 62.300 -0.059 0.000 1.037 243 V CB 0.279 32.069 31.823 -0.054 0.000 0.682 243 V HN 0.043 nan 8.190 nan 0.000 0.463 244 T N 0.709 115.238 114.554 -0.042 0.000 2.906 244 T HA 0.622 4.969 4.350 -0.004 0.000 0.302 244 T C 0.074 174.727 174.700 -0.078 0.000 1.002 244 T CA -0.102 61.951 62.100 -0.078 0.000 0.988 244 T CB 1.322 70.151 68.868 -0.065 0.000 0.972 244 T HN 0.419 nan 8.240 nan 0.000 0.447 245 G N 1.220 109.896 108.800 -0.208 0.000 2.535 245 G HA2 0.546 4.504 3.960 -0.004 0.000 0.303 245 G HA3 0.546 4.504 3.960 -0.004 0.000 0.303 245 G C 1.046 175.722 174.900 -0.372 0.000 1.237 245 G CA -0.872 44.111 45.100 -0.195 0.000 0.986 245 G HN 0.708 nan 8.290 nan 0.000 0.494 246 L N 0.054 121.113 121.223 -0.274 0.000 2.042 246 L HA -0.152 4.185 4.340 -0.004 0.000 0.210 246 L C 2.907 179.637 176.870 -0.234 0.000 1.076 246 L CA 1.665 56.256 54.840 -0.415 0.000 0.749 246 L CB -0.592 41.135 42.059 -0.554 0.000 0.893 246 L HN 0.736 nan 8.230 nan 0.000 0.432 247 H N -1.358 117.591 119.070 -0.201 0.000 2.319 247 H HA -0.120 4.433 4.556 -0.004 0.000 0.299 247 H C 2.040 177.175 175.328 -0.322 0.000 1.092 247 H CA 1.859 57.747 56.048 -0.266 0.000 1.302 247 H CB -1.423 27.944 29.762 -0.659 0.000 1.373 247 H HN 0.231 nan 8.280 nan 0.000 0.497 248 T N 1.652 115.709 114.554 -0.828 0.000 2.708 248 T HA -0.070 4.278 4.350 -0.004 0.000 0.266 248 T C 2.494 177.077 174.700 -0.196 0.000 1.037 248 T CA 1.613 63.416 62.100 -0.496 0.000 1.146 248 T CB -0.501 68.074 68.868 -0.488 0.000 0.865 248 T HN 0.172 nan 8.240 nan 0.000 0.435 249 V N 0.978 120.826 119.914 -0.111 0.000 2.343 249 V HA -0.122 3.995 4.120 -0.004 0.000 0.247 249 V C 1.999 178.192 176.094 0.165 0.000 1.051 249 V CA 1.571 63.904 62.300 0.056 0.000 1.036 249 V CB -0.745 31.180 31.823 0.172 0.000 0.654 249 V HN 0.394 nan 8.190 nan 0.000 0.451 250 F N 1.180 121.223 119.950 0.154 0.000 2.075 250 F HA -0.129 4.395 4.527 -0.004 0.000 0.297 250 F C 2.540 178.392 175.800 0.087 0.000 1.113 250 F CA 1.845 59.960 58.000 0.192 0.000 1.218 250 F CB -0.229 38.951 39.000 0.299 0.000 0.984 250 F HN 0.101 nan 8.300 nan 0.000 0.472 251 E N 0.374 120.629 120.200 0.092 0.000 2.077 251 E HA -0.190 4.157 4.350 -0.004 0.000 0.193 251 E C 2.157 178.708 176.600 -0.082 0.000 0.989 251 E CA 1.245 57.647 56.400 0.003 0.000 0.800 251 E CB -0.458 29.279 29.700 0.063 0.000 0.746 251 E HN 0.527 nan 8.360 nan 0.000 0.452 252 E N 0.172 120.326 120.200 -0.077 0.000 2.072 252 E HA -0.091 4.256 4.350 -0.004 0.000 0.191 252 E C 2.115 178.651 176.600 -0.106 0.000 0.985 252 E CA 1.022 57.376 56.400 -0.076 0.000 0.801 252 E CB -0.301 29.360 29.700 -0.066 0.000 0.750 252 E HN 0.223 nan 8.360 nan 0.000 0.452 253 T N 0.693 115.161 114.554 -0.144 0.000 2.821 253 T HA -0.152 4.195 4.350 -0.004 0.000 0.267 253 T C 2.070 176.640 174.700 -0.217 0.000 1.046 253 T CA 1.118 63.113 62.100 -0.175 0.000 1.139 253 T CB -0.496 68.252 68.868 -0.199 0.000 0.871 253 T HN 0.260 nan 8.240 nan 0.000 0.454 254 C N 1.676 120.787 119.300 -0.315 0.000 2.429 254 C HA -0.016 4.441 4.460 -0.004 0.000 0.277 254 C C 2.869 177.775 174.990 -0.141 0.000 1.262 254 C CA 0.638 59.486 59.018 -0.282 0.000 1.733 254 C CB -0.982 26.540 27.740 -0.364 0.000 2.010 254 C HN 0.507 nan 8.230 nan 0.000 0.483 255 R N 0.295 120.732 120.500 -0.105 0.000 2.073 255 R HA -0.096 4.241 4.340 -0.004 0.000 0.234 255 R C 2.216 178.483 176.300 -0.056 0.000 1.134 255 R CA 1.434 57.500 56.100 -0.057 0.000 0.952 255 R CB -0.375 29.903 30.300 -0.036 0.000 0.850 255 R HN 0.562 nan 8.270 nan 0.000 0.433 256 E N 0.679 120.838 120.200 -0.069 0.000 2.110 256 E HA -0.145 4.203 4.350 -0.004 0.000 0.193 256 E C 2.001 178.567 176.600 -0.056 0.000 0.988 256 E CA 1.349 57.713 56.400 -0.059 0.000 0.804 256 E CB -0.221 29.438 29.700 -0.068 0.000 0.745 256 E HN 0.346 nan 8.360 nan 0.000 0.458 257 A N 1.274 124.051 122.820 -0.072 0.000 1.898 257 A HA -0.213 4.104 4.320 -0.004 0.000 0.216 257 A C 2.131 179.690 177.584 -0.042 0.000 1.181 257 A CA 1.392 53.393 52.037 -0.060 0.000 0.620 257 A CB -0.488 18.464 19.000 -0.080 0.000 0.819 257 A HN 0.211 nan 8.150 nan 0.000 0.442 258 Q N -0.779 118.995 119.800 -0.044 0.000 2.170 258 Q HA -0.159 4.178 4.340 -0.004 0.000 0.203 258 Q C 1.783 177.771 176.000 -0.019 0.000 0.976 258 Q CA 1.146 56.933 55.803 -0.027 0.000 0.858 258 Q CB -0.129 28.596 28.738 -0.023 0.000 0.907 258 Q HN 0.569 nan 8.270 nan 0.000 0.433 259 E N 0.406 120.592 120.200 -0.023 0.000 2.265 259 E HA -0.117 4.230 4.350 -0.004 0.000 0.196 259 E C 1.278 177.870 176.600 -0.014 0.000 0.996 259 E CA 0.865 57.255 56.400 -0.017 0.000 0.832 259 E CB 0.190 29.878 29.700 -0.020 0.000 0.756 259 E HN 0.385 nan 8.360 nan 0.000 0.491 260 L N -0.257 120.957 121.223 -0.016 0.000 2.857 260 L HA 0.154 4.492 4.340 -0.004 0.000 0.249 260 L C 0.309 177.175 176.870 -0.008 0.000 1.172 260 L CA -0.183 54.651 54.840 -0.011 0.000 0.980 260 L CB 0.326 42.378 42.059 -0.012 0.000 1.299 260 L HN -0.186 nan 8.230 nan 0.000 0.535 261 S N 1.132 116.827 115.700 -0.008 0.000 3.682 261 S HA -0.147 4.321 4.470 -0.004 0.000 0.354 261 S C 0.040 174.638 174.600 -0.003 0.000 1.034 261 S CA 0.554 58.751 58.200 -0.005 0.000 1.084 261 S CB -1.516 61.683 63.200 -0.001 0.000 0.903 261 S HN 0.311 nan 8.310 nan 0.000 0.470 262 L N 1.850 123.068 121.223 -0.008 0.000 2.322 262 L HA 0.578 4.915 4.340 -0.004 0.000 0.281 262 L C -2.017 174.845 176.870 -0.013 0.000 1.014 262 L CA -2.093 52.743 54.840 -0.006 0.000 0.815 262 L CB 1.677 43.732 42.059 -0.007 0.000 1.247 262 L HN -0.042 nan 8.230 nan 0.000 0.421 263 P HA 0.259 nan 4.420 nan 0.000 0.292 263 P C -0.820 176.471 177.300 -0.015 0.000 1.283 263 P CA -0.451 62.645 63.100 -0.008 0.000 0.835 263 P CB 2.284 33.987 31.700 0.006 0.000 1.017 264 V N 3.698 123.594 119.914 -0.029 0.000 2.509 264 V HA 0.216 4.333 4.120 -0.004 0.000 0.284 264 V C 0.797 176.910 176.094 0.031 0.000 1.047 264 V CA -0.263 62.017 62.300 -0.034 0.000 0.952 264 V CB 1.638 33.384 31.823 -0.129 0.000 0.988 264 V HN 0.466 nan 8.190 nan 0.000 0.469 265 V N 2.163 122.106 119.914 0.048 0.000 2.405 265 V HA 0.888 5.005 4.120 -0.004 0.000 0.253 265 V C 0.311 176.455 176.094 0.082 0.000 0.963 265 V CA 0.128 62.466 62.300 0.063 0.000 1.003 265 V CB -0.277 31.565 31.823 0.032 0.000 1.251 265 V HN 1.486 nan 8.190 nan 0.000 0.520 266 G N 2.396 111.293 108.800 0.162 0.000 2.725 266 G HA2 0.222 4.179 3.960 -0.004 0.000 0.220 266 G HA3 0.222 4.179 3.960 -0.004 0.000 0.220 266 G C -0.208 174.775 174.900 0.137 0.000 1.357 266 G CA 0.253 45.432 45.100 0.131 0.000 0.866 266 G HN 2.253 nan 8.290 nan 0.000 0.548 267 S N -1.698 114.022 115.700 0.033 0.000 2.752 267 S HA 0.801 5.268 4.470 -0.004 0.000 0.284 267 S C -0.892 173.698 174.600 -0.018 0.000 1.189 267 S CA 0.421 58.589 58.200 -0.054 0.000 0.835 267 S CB 2.274 65.395 63.200 -0.132 0.000 1.192 267 S HN 1.840 nan 8.310 nan 0.000 0.506 268 Q N 0.374 120.150 119.800 -0.039 0.000 2.284 268 Q HA 0.553 4.890 4.340 -0.004 0.000 0.269 268 Q C -2.162 173.951 176.000 0.188 0.000 1.026 268 Q CA -0.666 55.187 55.803 0.083 0.000 0.831 268 Q CB 1.676 30.456 28.738 0.070 0.000 1.322 268 Q HN 0.798 nan 8.270 nan 0.000 0.419 269 L N 3.354 124.732 121.223 0.259 0.000 2.307 269 L HA 0.561 4.898 4.340 -0.004 0.000 0.282 269 L C -0.649 176.352 176.870 0.219 0.000 1.051 269 L CA -0.898 54.118 54.840 0.293 0.000 0.804 269 L CB 1.871 44.100 42.059 0.284 0.000 1.197 269 L HN 0.464 nan 8.230 nan 0.000 0.431 270 V N 3.470 123.500 119.914 0.194 0.000 2.370 270 V HA 0.765 4.882 4.120 -0.004 0.000 0.283 270 V C 0.643 176.812 176.094 0.125 0.000 1.023 270 V CA 0.337 62.726 62.300 0.149 0.000 0.857 270 V CB 0.646 32.566 31.823 0.162 0.000 0.985 270 V HN 1.068 nan 8.190 nan 0.000 0.443 271 G N 4.787 113.641 108.800 0.090 0.000 2.527 271 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.227 271 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.227 271 G C -0.660 174.278 174.900 0.063 0.000 1.291 271 G CA -0.227 44.916 45.100 0.072 0.000 0.904 271 G HN 0.671 nan 8.290 nan 0.000 0.577 272 L N -0.708 120.545 121.223 0.050 0.000 2.416 272 L HA 0.886 5.223 4.340 -0.004 0.000 0.263 272 L C 0.435 177.294 176.870 -0.019 0.000 1.065 272 L CA -1.083 53.762 54.840 0.008 0.000 0.798 272 L CB 1.502 43.556 42.059 -0.007 0.000 1.267 272 L HN 0.896 nan 8.230 nan 0.000 0.467 273 V N 0.604 120.460 119.914 -0.096 0.000 2.932 273 V HA 0.466 4.583 4.120 -0.004 0.000 0.307 273 V C -2.597 173.300 176.094 -0.328 0.000 1.147 273 V CA -1.741 60.445 62.300 -0.190 0.000 0.951 273 V CB 3.002 34.752 31.823 -0.120 0.000 1.031 273 V HN 0.468 nan 8.190 nan 0.000 0.426 274 P HA 0.231 nan 4.420 nan 0.000 0.275 274 P C 0.530 177.579 177.300 -0.418 0.000 1.227 274 P CA -0.188 62.611 63.100 -0.502 0.000 0.781 274 P CB 1.001 32.382 31.700 -0.532 0.000 0.906 275 L N 4.756 125.770 121.223 -0.348 0.000 2.043 275 L HA -0.212 4.126 4.340 -0.004 0.000 0.212 275 L C 2.034 178.761 176.870 -0.237 0.000 1.075 275 L CA 2.054 56.703 54.840 -0.317 0.000 0.752 275 L CB -0.887 40.983 42.059 -0.315 0.000 0.891 275 L HN 0.294 nan 8.230 nan 0.000 0.432 276 K N -0.887 119.406 120.400 -0.177 0.000 2.211 276 K HA -0.155 4.162 4.320 -0.004 0.000 0.204 276 K C 1.948 178.450 176.600 -0.163 0.000 1.047 276 K CA 1.116 57.361 56.287 -0.070 0.000 0.935 276 K CB -0.194 32.381 32.500 0.124 0.000 0.728 276 K HN 0.512 nan 8.250 nan 0.000 0.452 277 A N 0.908 123.389 122.820 -0.565 0.000 1.930 277 A HA -0.102 4.215 4.320 -0.004 0.000 0.217 277 A C 1.993 179.389 177.584 -0.314 0.000 1.175 277 A CA 1.129 52.734 52.037 -0.721 0.000 0.627 277 A CB -0.400 17.911 19.000 -1.149 0.000 0.815 277 A HN 0.292 nan 8.150 nan 0.000 0.443 278 L N -0.810 120.249 121.223 -0.273 0.000 2.131 278 L HA -0.059 4.278 4.340 -0.004 0.000 0.206 278 L C 2.433 179.240 176.870 -0.104 0.000 1.087 278 L CA 0.657 55.388 54.840 -0.182 0.000 0.767 278 L CB -0.467 41.492 42.059 -0.167 0.000 0.917 278 L HN 0.342 nan 8.230 nan 0.000 0.441 279 L N -0.462 120.706 121.223 -0.092 0.000 2.141 279 L HA -0.189 4.148 4.340 -0.004 0.000 0.209 279 L C 2.116 178.965 176.870 -0.035 0.000 1.094 279 L CA 0.857 55.669 54.840 -0.046 0.000 0.763 279 L CB -0.579 41.460 42.059 -0.034 0.000 0.908 279 L HN 0.266 nan 8.230 nan 0.000 0.437 280 D N 0.431 120.816 120.400 -0.024 0.000 2.117 280 D HA -0.142 4.496 4.640 -0.004 0.000 0.197 280 D C 2.250 178.432 176.300 -0.197 0.000 0.987 280 D CA 1.500 55.484 54.000 -0.025 0.000 0.829 280 D CB 0.024 40.896 40.800 0.121 0.000 0.961 280 D HN 0.277 nan 8.370 nan 0.000 0.460 281 A N 0.919 123.661 122.820 -0.130 0.000 1.933 281 A HA -0.026 4.292 4.320 -0.004 0.000 0.218 281 A C 2.298 179.896 177.584 0.023 0.000 1.175 281 A CA 2.096 54.051 52.037 -0.136 0.000 0.628 281 A CB -0.684 18.364 19.000 0.080 0.000 0.814 281 A HN 0.227 nan 8.150 nan 0.000 0.444 282 A N -0.013 122.831 122.820 0.039 0.000 1.902 282 A HA 0.130 4.447 4.320 -0.004 0.000 0.217 282 A C 2.505 180.120 177.584 0.051 0.000 1.181 282 A CA 2.133 54.224 52.037 0.089 0.000 0.623 282 A CB -1.036 17.980 19.000 0.026 0.000 0.818 282 A HN 1.080 nan 8.150 nan 0.000 0.443 283 A N -1.131 121.676 122.820 -0.020 0.000 1.933 283 A HA -0.070 4.248 4.320 -0.004 0.000 0.218 283 A C 2.035 179.576 177.584 -0.071 0.000 1.175 283 A CA 1.650 53.665 52.037 -0.037 0.000 0.628 283 A CB -0.737 18.240 19.000 -0.038 0.000 0.814 283 A HN 0.748 nan 8.150 nan 0.000 0.444 284 F N -0.484 119.275 119.950 -0.318 0.000 2.095 284 F HA -0.222 4.302 4.527 -0.004 0.000 0.298 284 F C 2.081 177.677 175.800 -0.340 0.000 1.104 284 F CA 1.895 59.649 58.000 -0.411 0.000 1.232 284 F CB -0.510 38.048 39.000 -0.738 0.000 0.987 284 F HN 0.315 nan 8.300 nan 0.000 0.475 285 Y N -1.011 119.235 120.300 -0.090 0.000 2.314 285 Y HA -0.173 4.374 4.550 -0.004 0.000 0.293 285 Y C 2.741 178.546 175.900 -0.158 0.000 1.129 285 Y CA 1.184 59.190 58.100 -0.156 0.000 1.201 285 Y CB -0.961 37.509 38.460 0.017 0.000 0.999 285 Y HN 0.148 nan 8.280 nan 0.000 0.541 286 C N 0.048 119.353 119.300 0.008 0.000 2.440 286 C HA -0.148 4.309 4.460 -0.004 0.000 0.278 286 C C 2.460 177.418 174.990 -0.053 0.000 1.295 286 C CA 1.068 60.085 59.018 -0.001 0.000 1.738 286 C CB -0.773 26.974 27.740 0.012 0.000 1.987 286 C HN 0.571 nan 8.230 nan 0.000 0.492 287 E N 0.801 120.923 120.200 -0.130 0.000 2.047 287 E HA -0.226 4.122 4.350 -0.004 0.000 0.191 287 E C 2.177 178.668 176.600 -0.182 0.000 0.987 287 E CA 0.943 57.258 56.400 -0.142 0.000 0.799 287 E CB -0.245 29.350 29.700 -0.175 0.000 0.752 287 E HN 0.575 nan 8.360 nan 0.000 0.449 288 K N 1.078 121.283 120.400 -0.326 0.000 2.057 288 K HA -0.189 4.128 4.320 -0.004 0.000 0.207 288 K C 1.339 177.866 176.600 -0.121 0.000 1.049 288 K CA 1.449 57.561 56.287 -0.292 0.000 0.931 288 K CB 0.122 32.329 32.500 -0.488 0.000 0.714 288 K HN 0.058 nan 8.250 nan 0.000 0.440 289 E N -0.058 120.099 120.200 -0.070 0.000 2.476 289 E HA 0.025 4.372 4.350 -0.004 0.000 0.196 289 E C -0.559 176.038 176.600 -0.005 0.000 1.029 289 E CA -0.207 56.184 56.400 -0.014 0.000 0.896 289 E CB 0.116 29.828 29.700 0.021 0.000 1.012 289 E HN 0.348 nan 8.360 nan 0.000 0.475 290 N N 1.269 119.961 118.700 -0.014 0.000 2.738 290 N HA -0.175 4.562 4.740 -0.004 0.000 0.249 290 N C -0.840 174.694 175.510 0.041 0.000 1.047 290 N CA -0.259 52.796 53.050 0.008 0.000 0.707 290 N CB -0.784 37.704 38.487 0.003 0.000 0.937 290 N HN 0.124 nan 8.380 nan 0.000 0.545 291 L N 0.233 121.488 121.223 0.054 0.000 2.358 291 L HA 0.699 5.036 4.340 -0.004 0.000 0.268 291 L C -0.194 176.781 176.870 0.175 0.000 1.032 291 L CA -0.815 54.078 54.840 0.089 0.000 0.805 291 L CB 0.957 43.047 42.059 0.052 0.000 1.253 291 L HN 0.088 nan 8.230 nan 0.000 0.452 292 F N 2.530 122.485 119.950 0.010 0.000 2.612 292 F HA 0.568 5.092 4.527 -0.004 0.000 0.332 292 F C -1.446 174.374 175.800 0.033 0.000 1.167 292 F CA -0.490 57.520 58.000 0.016 0.000 0.970 292 F CB 0.952 39.960 39.000 0.012 0.000 1.234 292 F HN 0.128 nan 8.300 nan 0.000 0.453 293 L N 7.866 128.825 121.223 -0.438 0.000 2.372 293 L HA 0.377 4.715 4.340 -0.004 0.000 0.273 293 L C 0.543 177.147 176.870 -0.444 0.000 0.989 293 L CA -0.560 54.099 54.840 -0.302 0.000 0.841 293 L CB 2.053 44.063 42.059 -0.082 0.000 1.225 293 L HN 0.716 nan 8.230 nan 0.000 0.414 294 L N 1.477 122.452 121.223 -0.413 0.000 2.156 294 L HA 0.000 4.338 4.340 -0.004 0.000 0.208 294 L C 0.824 177.589 176.870 -0.176 0.000 1.095 294 L CA 0.946 55.598 54.840 -0.313 0.000 0.770 294 L CB -0.088 41.859 42.059 -0.186 0.000 0.914 294 L HN 0.667 nan 8.230 nan 0.000 0.439 295 Q N 0.209 119.914 119.800 -0.158 0.000 2.267 295 Q HA 0.015 4.352 4.340 -0.004 0.000 0.255 295 Q C 0.144 176.090 176.000 -0.089 0.000 0.923 295 Q CA -0.524 55.180 55.803 -0.166 0.000 0.925 295 Q CB 1.365 29.886 28.738 -0.363 0.000 1.195 295 Q HN 0.033 nan 8.270 nan 0.000 0.417 296 D N 1.901 122.270 120.400 -0.052 0.000 2.144 296 D HA -0.201 4.437 4.640 -0.004 0.000 0.199 296 D C 1.452 177.776 176.300 0.040 0.000 0.984 296 D CA 1.178 55.184 54.000 0.010 0.000 0.834 296 D CB 0.204 41.038 40.800 0.057 0.000 0.955 296 D HN 0.694 nan 8.370 nan 0.000 0.465 297 E N -0.294 119.909 120.200 0.004 0.000 2.118 297 E HA -0.212 4.135 4.350 -0.004 0.000 0.195 297 E C 1.736 178.413 176.600 0.129 0.000 0.992 297 E CA 1.069 57.496 56.400 0.044 0.000 0.804 297 E CB 0.003 29.686 29.700 -0.028 0.000 0.741 297 E HN 0.542 nan 8.360 nan 0.000 0.458 298 H N -0.805 118.261 119.070 -0.007 0.000 2.395 298 H HA 0.051 4.604 4.556 -0.004 0.000 0.299 298 H C 2.334 177.648 175.328 -0.024 0.000 1.070 298 H CA 0.638 56.674 56.048 -0.020 0.000 1.356 298 H CB 0.238 29.979 29.762 -0.036 0.000 1.401 298 H HN 0.061 nan 8.280 nan 0.000 0.524 299 R N 0.439 121.000 120.500 0.102 0.000 2.081 299 R HA -0.097 4.240 4.340 -0.004 0.000 0.235 299 R C 2.222 178.538 176.300 0.026 0.000 1.131 299 R CA 1.244 57.368 56.100 0.040 0.000 0.960 299 R CB -0.124 30.183 30.300 0.011 0.000 0.856 299 R HN 0.321 nan 8.270 nan 0.000 0.436 300 I N 0.226 120.823 120.570 0.044 0.000 2.252 300 I HA -0.240 3.927 4.170 -0.004 0.000 0.245 300 I C 2.772 178.898 176.117 0.015 0.000 1.102 300 I CA 1.035 62.355 61.300 0.033 0.000 1.385 300 I CB -0.249 37.810 38.000 0.099 0.000 1.064 300 I HN 0.131 nan 8.210 nan 0.000 0.414 301 R N 1.015 121.543 120.500 0.048 0.000 2.105 301 R HA -0.225 4.112 4.340 -0.004 0.000 0.239 301 R C 2.369 178.641 176.300 -0.047 0.000 1.135 301 R CA 1.547 57.658 56.100 0.019 0.000 0.967 301 R CB -0.274 30.052 30.300 0.044 0.000 0.861 301 R HN 0.234 nan 8.270 nan 0.000 0.442 302 L N 0.513 121.707 121.223 -0.049 0.000 2.017 302 L HA -0.148 4.189 4.340 -0.004 0.000 0.208 302 L C 2.094 178.867 176.870 -0.161 0.000 1.073 302 L CA 1.630 56.414 54.840 -0.094 0.000 0.745 302 L CB -0.458 41.572 42.059 -0.049 0.000 0.894 302 L HN 0.006 nan 8.230 nan 0.000 0.432 303 V N -1.121 118.718 119.914 -0.125 0.000 2.343 303 V HA -0.277 3.841 4.120 -0.004 0.000 0.247 303 V C 2.528 178.462 176.094 -0.266 0.000 1.051 303 V CA 1.650 63.847 62.300 -0.172 0.000 1.036 303 V CB -0.621 31.132 31.823 -0.118 0.000 0.654 303 V HN 0.367 nan 8.190 nan 0.000 0.451 304 V N 0.802 120.571 119.914 -0.241 0.000 2.332 304 V HA -0.293 3.824 4.120 -0.004 0.000 0.248 304 V C 2.347 178.310 176.094 -0.218 0.000 1.055 304 V CA 2.473 64.611 62.300 -0.269 0.000 1.038 304 V CB -0.849 30.876 31.823 -0.163 0.000 0.651 304 V HN 0.700 nan 8.190 nan 0.000 0.450 305 N N -0.085 118.503 118.700 -0.187 0.000 2.135 305 N HA -0.157 4.580 4.740 -0.004 0.000 0.186 305 N C 2.080 177.447 175.510 -0.239 0.000 1.027 305 N CA 0.913 53.861 53.050 -0.170 0.000 0.849 305 N CB 0.024 38.432 38.487 -0.133 0.000 1.002 305 N HN 0.283 nan 8.380 nan 0.000 0.425 306 R N 0.923 121.205 120.500 -0.364 0.000 2.081 306 R HA -0.012 4.326 4.340 -0.004 0.000 0.235 306 R C 2.183 178.158 176.300 -0.542 0.000 1.131 306 R CA 0.649 56.441 56.100 -0.514 0.000 0.960 306 R CB -0.778 28.854 30.300 -1.114 0.000 0.856 306 R HN 0.386 nan 8.270 nan 0.000 0.436 307 L N -0.502 120.348 121.223 -0.621 0.000 2.492 307 L HA 0.158 4.495 4.340 -0.004 0.000 0.223 307 L C 0.955 177.477 176.870 -0.580 0.000 1.132 307 L CA 0.528 54.787 54.840 -0.969 0.000 0.850 307 L CB -0.288 41.421 42.059 -0.582 0.000 0.966 307 L HN 0.355 nan 8.230 nan 0.000 0.454 308 G N 0.798 109.412 108.800 -0.310 0.000 2.272 308 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.280 308 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.280 308 G C 0.716 175.555 174.900 -0.102 0.000 1.067 308 G CA 0.142 45.158 45.100 -0.141 0.000 0.902 308 G HN 0.328 nan 8.290 nan 0.000 0.500 309 L N -0.770 120.363 121.223 -0.151 0.000 2.450 309 L HA 0.013 4.351 4.340 -0.004 0.000 0.224 309 L C 1.697 178.575 176.870 0.013 0.000 1.149 309 L CA 1.183 55.956 54.840 -0.112 0.000 0.816 309 L CB -0.078 41.752 42.059 -0.382 0.000 0.932 309 L HN 0.207 nan 8.230 nan 0.000 0.449 310 D N -1.369 119.042 120.400 0.018 0.000 2.349 310 D HA -0.025 4.613 4.640 -0.004 0.000 0.214 310 D C 2.126 178.451 176.300 0.043 0.000 1.063 310 D CA 0.769 54.809 54.000 0.066 0.000 0.847 310 D CB 0.364 41.198 40.800 0.057 0.000 0.933 310 D HN 0.288 nan 8.370 nan 0.000 0.513 311 S N 0.634 116.350 115.700 0.026 0.000 2.372 311 S HA -0.176 4.291 4.470 -0.004 0.000 0.227 311 S C 1.892 176.508 174.600 0.026 0.000 1.044 311 S CA 0.935 59.149 58.200 0.022 0.000 1.050 311 S CB -0.453 62.759 63.200 0.020 0.000 0.901 311 S HN 0.303 nan 8.310 nan 0.000 0.447 312 L N 0.505 121.749 121.223 0.035 0.000 2.556 312 L HA 0.568 4.905 4.340 -0.004 0.000 0.226 312 L C 0.877 177.767 176.870 0.034 0.000 1.089 312 L CA 0.273 55.131 54.840 0.030 0.000 0.864 312 L CB -0.075 42.003 42.059 0.032 0.000 1.067 312 L HN 0.555 nan 8.230 nan 0.000 0.477 313 A N -0.803 122.046 122.820 0.049 0.000 2.597 313 A HA 0.604 4.922 4.320 -0.004 0.000 0.292 313 A C -2.850 174.776 177.584 0.070 0.000 1.057 313 A CA -0.872 51.193 52.037 0.047 0.000 0.674 313 A CB 0.600 19.625 19.000 0.041 0.000 1.278 313 A HN -0.244 nan 8.150 nan 0.000 0.416 314 P HA 0.306 nan 4.420 nan 0.000 0.268 314 P C -0.930 176.433 177.300 0.106 0.000 1.205 314 P CA 0.419 63.563 63.100 0.073 0.000 0.771 314 P CB 0.133 31.853 31.700 0.035 0.000 0.858 315 F N 4.022 123.973 119.950 0.003 0.000 2.334 315 F HA 0.310 4.835 4.527 -0.004 0.000 0.367 315 F C 0.126 175.931 175.800 0.008 0.000 1.115 315 F CA -0.599 57.404 58.000 0.004 0.000 1.116 315 F CB 0.608 39.607 39.000 -0.002 0.000 1.230 315 F HN 0.063 nan 8.300 nan 0.000 0.484 316 K N 8.450 128.603 120.400 -0.412 0.000 2.299 316 K HA 0.250 4.568 4.320 -0.004 0.000 0.268 316 K C -2.066 174.294 176.600 -0.400 0.000 1.075 316 K CA -1.593 54.536 56.287 -0.264 0.000 0.936 316 K CB 1.223 33.628 32.500 -0.158 0.000 1.228 316 K HN 0.344 nan 8.250 nan 0.000 0.454 317 P HA -0.248 nan 4.420 nan 0.000 0.216 317 P C 0.410 177.759 177.300 0.082 0.000 1.154 317 P CA 1.437 64.525 63.100 -0.020 0.000 0.865 317 P CB 0.246 32.083 31.700 0.229 0.000 0.789 318 K N -0.705 119.742 120.400 0.078 0.000 2.362 318 K HA -0.100 4.217 4.320 -0.004 0.000 0.200 318 K C 1.530 178.141 176.600 0.018 0.000 1.046 318 K CA 0.988 57.329 56.287 0.090 0.000 0.952 318 K CB -0.146 32.352 32.500 -0.004 0.000 0.753 318 K HN 0.339 nan 8.250 nan 0.000 0.466 319 E N -0.504 119.652 120.200 -0.075 0.000 2.489 319 E HA 0.084 4.431 4.350 -0.004 0.000 0.204 319 E C 1.299 177.815 176.600 -0.140 0.000 1.006 319 E CA -0.069 56.275 56.400 -0.092 0.000 0.936 319 E CB 0.665 30.302 29.700 -0.107 0.000 1.002 319 E HN 0.064 nan 8.360 nan 0.000 0.488 320 R N -0.035 120.328 120.500 -0.228 0.000 2.369 320 R HA 0.289 4.627 4.340 -0.004 0.000 0.210 320 R C 0.548 176.758 176.300 -0.151 0.000 0.881 320 R CA 0.085 56.033 56.100 -0.253 0.000 1.031 320 R CB 0.762 30.692 30.300 -0.616 0.000 1.184 320 R HN 0.076 nan 8.270 nan 0.000 0.581 321 I N 1.960 122.439 120.570 -0.152 0.000 2.325 321 I HA 0.119 4.287 4.170 -0.004 0.000 0.291 321 I C 1.691 177.696 176.117 -0.186 0.000 1.019 321 I CA -0.243 60.920 61.300 -0.229 0.000 1.302 321 I CB 1.192 38.892 38.000 -0.500 0.000 1.401 321 I HN -0.132 nan 8.210 nan 0.000 0.485 322 I N 4.313 124.761 120.570 -0.203 0.000 2.113 322 I HA -0.310 3.857 4.170 -0.004 0.000 0.242 322 I C 1.963 178.032 176.117 -0.080 0.000 1.064 322 I CA 1.726 62.939 61.300 -0.145 0.000 1.320 322 I CB -0.194 37.648 38.000 -0.264 0.000 1.028 322 I HN 0.654 nan 8.210 nan 0.000 0.406 323 E N -0.158 119.963 120.200 -0.133 0.000 2.265 323 E HA -0.186 4.162 4.350 -0.004 0.000 0.196 323 E C 1.886 178.586 176.600 0.166 0.000 0.996 323 E CA 1.132 57.520 56.400 -0.019 0.000 0.832 323 E CB -0.232 29.431 29.700 -0.062 0.000 0.756 323 E HN 0.616 nan 8.360 nan 0.000 0.491 324 Y N -0.873 119.406 120.300 -0.034 0.000 2.517 324 Y HA 0.087 4.634 4.550 -0.004 0.000 0.281 324 Y C 1.677 177.563 175.900 -0.024 0.000 1.125 324 Y CA -0.133 57.949 58.100 -0.029 0.000 1.283 324 Y CB 0.339 38.776 38.460 -0.039 0.000 1.042 324 Y HN 0.018 nan 8.280 nan 0.000 0.547 325 L N -0.987 120.314 121.223 0.130 0.000 2.298 325 L HA 0.017 4.354 4.340 -0.004 0.000 0.209 325 L C 0.997 177.907 176.870 0.066 0.000 1.084 325 L CA -0.065 54.819 54.840 0.074 0.000 0.816 325 L CB -0.089 41.998 42.059 0.047 0.000 0.967 325 L HN -0.115 nan 8.230 nan 0.000 0.460 326 V N 0.000 119.955 119.914 0.069 0.000 2.409 326 V HA 0.000 4.117 4.120 -0.004 0.000 0.244 326 V CA 0.000 62.340 62.300 0.066 0.000 1.235 326 V CB 0.000 31.863 31.823 0.067 0.000 1.184 326 V HN 0.000 nan 8.190 nan 0.000 0.556