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 2idk_1_C DATA FIRST_RESID 1 DATA SEQUENCE VDSVYRTRSL GVAAEGIPDQ YADGEAARVW QLYIGDTRSR TAEYKAWLLG DATA SEQUENCE LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VTSVDASDKM LKYALKERWN DATA SEQUENCE RRKEPAFDKW VIEEANWLTL DKDVPAGDGF DAVICLGNSF AHLPDSKGDQ DATA SEQUENCE SEHRLALKNI ASMVRPGGLL VIDHRNYDYI LSTGCAPPGK NIYYKSDLTK DATA SEQUENCE DITTSVLTVN NKAHMVTLDY TVQXXXXXXX XXXXFSKFRL SYYPHCLASF DATA SEQUENCE TELVQEAFGG RCQHSVLGDF KPYRPGQAYV PCYFIHVLKK TG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.099 176.094 0.009 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 D N 1.528 121.935 120.400 0.011 0.000 2.463 2 D HA 0.404 5.042 4.640 -0.002 0.000 0.224 2 D C 0.503 176.815 176.300 0.019 0.000 1.174 2 D CA 0.664 54.671 54.000 0.012 0.000 0.829 2 D CB 0.984 41.789 40.800 0.009 0.000 0.993 2 D HN 0.460 nan 8.370 nan 0.000 0.497 3 S N 0.172 115.888 115.700 0.025 0.000 2.617 3 S HA 0.303 4.771 4.470 -0.002 0.000 0.259 3 S C 0.363 174.993 174.600 0.050 0.000 1.301 3 S CA -0.567 57.654 58.200 0.035 0.000 0.984 3 S CB 1.680 64.904 63.200 0.041 0.000 0.954 3 S HN 0.170 nan 8.310 nan 0.000 0.572 4 V N 0.475 120.426 119.914 0.061 0.000 2.531 4 V HA 0.551 4.669 4.120 -0.002 0.000 0.301 4 V C -1.130 175.041 176.094 0.128 0.000 1.034 4 V CA -0.957 61.394 62.300 0.084 0.000 0.865 4 V CB 1.000 32.860 31.823 0.061 0.000 0.995 4 V HN 0.807 nan 8.190 nan 0.000 0.424 5 Y N 5.607 125.907 120.300 -0.000 0.000 2.383 5 Y HA 0.637 5.186 4.550 -0.001 0.000 0.344 5 Y C 0.584 176.481 175.900 -0.004 0.000 0.986 5 Y CA -0.465 57.633 58.100 -0.003 0.000 1.175 5 Y CB 0.789 39.247 38.460 -0.004 0.000 1.152 5 Y HN 0.742 nan 8.280 nan 0.000 0.511 6 R N 3.521 123.972 120.500 -0.082 0.000 2.428 6 R HA 0.177 4.516 4.340 -0.002 0.000 0.294 6 R C 1.286 177.471 176.300 -0.192 0.000 1.000 6 R CA 0.203 56.260 56.100 -0.073 0.000 0.960 6 R CB 1.263 31.520 30.300 -0.073 0.000 1.076 6 R HN 0.868 nan 8.270 nan 0.000 0.475 7 T N 0.193 114.704 114.554 -0.072 0.000 2.720 7 T HA -0.191 4.158 4.350 -0.002 0.000 0.268 7 T C 0.757 175.383 174.700 -0.123 0.000 1.037 7 T CA 0.918 62.973 62.100 -0.076 0.000 1.144 7 T CB -0.178 68.683 68.868 -0.011 0.000 0.864 7 T HN 0.707 nan 8.240 nan 0.000 0.444 8 R N 0.104 120.538 120.500 -0.110 0.000 2.771 8 R HA 0.690 5.028 4.340 -0.002 0.000 0.274 8 R C -1.083 175.155 176.300 -0.102 0.000 0.987 8 R CA -0.833 55.203 56.100 -0.106 0.000 0.908 8 R CB 1.377 31.623 30.300 -0.089 0.000 1.213 8 R HN -0.039 nan 8.270 nan 0.000 0.468 9 S N 1.334 116.978 115.700 -0.092 0.000 2.576 9 S HA 0.131 4.600 4.470 -0.002 0.000 0.272 9 S C 0.419 174.978 174.600 -0.068 0.000 1.352 9 S CA -0.522 57.632 58.200 -0.076 0.000 1.021 9 S CB 0.268 63.429 63.200 -0.065 0.000 0.887 9 S HN 0.328 nan 8.310 nan 0.000 0.542 10 L N 2.020 123.214 121.223 -0.049 0.000 2.410 10 L HA 0.401 4.740 4.340 -0.002 0.000 0.273 10 L C 1.494 178.341 176.870 -0.038 0.000 1.152 10 L CA 0.495 55.313 54.840 -0.036 0.000 0.855 10 L CB 0.132 42.191 42.059 -0.000 0.000 1.129 10 L HN 1.054 nan 8.230 nan 0.000 0.463 11 G N 2.338 111.110 108.800 -0.047 0.000 2.232 11 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.226 11 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.226 11 G C 0.070 174.938 174.900 -0.054 0.000 0.996 11 G CA -0.137 44.938 45.100 -0.043 0.000 0.626 11 G HN 0.387 nan 8.290 nan 0.000 0.509 12 V N 1.391 121.268 119.914 -0.063 0.000 2.732 12 V HA 0.740 4.858 4.120 -0.002 0.000 0.297 12 V C 0.822 176.873 176.094 -0.071 0.000 1.060 12 V CA 0.363 62.625 62.300 -0.063 0.000 1.038 12 V CB 1.405 33.190 31.823 -0.063 0.000 1.003 12 V HN 1.228 nan 8.190 nan 0.000 0.481 13 A N 3.124 125.907 122.820 -0.062 0.000 2.387 13 A HA 1.042 5.361 4.320 -0.002 0.000 0.298 13 A C -0.465 177.086 177.584 -0.055 0.000 1.165 13 A CA -0.290 51.709 52.037 -0.063 0.000 0.814 13 A CB 1.923 20.888 19.000 -0.058 0.000 1.357 13 A HN 1.568 nan 8.150 nan 0.000 0.443 14 A N 0.230 123.019 122.820 -0.052 0.000 2.517 14 A HA 0.647 4.966 4.320 -0.002 0.000 0.297 14 A C -1.088 176.471 177.584 -0.041 0.000 1.050 14 A CA -0.615 51.395 52.037 -0.045 0.000 0.694 14 A CB 0.631 19.604 19.000 -0.044 0.000 1.277 14 A HN 0.767 nan 8.150 nan 0.000 0.400 15 E N 0.530 120.708 120.200 -0.037 0.000 2.558 15 E HA 0.370 4.719 4.350 -0.002 0.000 0.255 15 E C 1.254 177.836 176.600 -0.030 0.000 0.968 15 E CA 1.942 58.321 56.400 -0.034 0.000 0.939 15 E CB 0.333 30.015 29.700 -0.031 0.000 0.921 15 E HN 1.780 nan 8.360 nan 0.000 0.477 16 G N 2.419 111.201 108.800 -0.030 0.000 2.234 16 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.235 16 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.235 16 G C 0.261 175.146 174.900 -0.025 0.000 0.997 16 G CA 0.062 45.147 45.100 -0.025 0.000 0.623 16 G HN 0.595 nan 8.290 nan 0.000 0.514 17 I N -1.234 119.318 120.570 -0.030 0.000 2.689 17 I HA 0.749 4.917 4.170 -0.002 0.000 0.299 17 I C -2.515 173.580 176.117 -0.037 0.000 1.059 17 I CA -2.976 58.305 61.300 -0.031 0.000 1.055 17 I CB 1.772 39.751 38.000 -0.035 0.000 1.243 17 I HN -0.136 nan 8.210 nan 0.000 0.425 18 P HA 0.139 nan 4.420 nan 0.000 0.268 18 P C -0.859 176.409 177.300 -0.053 0.000 1.205 18 P CA 0.017 63.098 63.100 -0.032 0.000 0.771 18 P CB 0.400 32.090 31.700 -0.017 0.000 0.858 19 D N 1.481 121.849 120.400 -0.053 0.000 2.362 19 D HA -0.011 4.627 4.640 -0.002 0.000 0.238 19 D C 0.354 176.581 176.300 -0.121 0.000 1.212 19 D CA 0.143 54.095 54.000 -0.080 0.000 0.902 19 D CB 0.354 41.117 40.800 -0.062 0.000 1.180 19 D HN 0.413 nan 8.370 nan 0.000 0.445 20 Q N 0.245 119.920 119.800 -0.208 0.000 2.247 20 Q HA -0.043 4.295 4.340 -0.002 0.000 0.288 20 Q C -0.313 175.456 176.000 -0.384 0.000 1.079 20 Q CA 0.300 55.828 55.803 -0.459 0.000 0.932 20 Q CB -0.011 28.351 28.738 -0.627 0.000 1.133 20 Q HN 0.425 nan 8.270 nan 0.000 0.377 21 Y N -0.781 119.508 120.300 -0.017 0.000 4.929 21 Y HA -0.374 4.175 4.550 -0.003 0.000 0.253 21 Y C 1.574 177.469 175.900 -0.008 0.000 0.946 21 Y CA 0.485 58.575 58.100 -0.017 0.000 1.905 21 Y CB -2.324 36.115 38.460 -0.035 0.000 1.400 21 Y HN 0.776 nan 8.280 nan 0.000 0.531 22 A N 0.559 123.428 122.820 0.082 0.000 2.042 22 A HA -0.155 4.164 4.320 -0.002 0.000 0.222 22 A C 1.176 178.814 177.584 0.091 0.000 1.167 22 A CA 2.279 54.359 52.037 0.071 0.000 0.649 22 A CB -0.485 18.532 19.000 0.029 0.000 0.809 22 A HN 0.572 nan 8.150 nan 0.000 0.457 23 D N -2.124 118.327 120.400 0.086 0.000 2.879 23 D HA 0.436 5.074 4.640 -0.002 0.000 0.351 23 D C 0.253 176.608 176.300 0.091 0.000 1.239 23 D CA 0.259 54.312 54.000 0.087 0.000 0.771 23 D CB -0.465 40.374 40.800 0.066 0.000 1.176 23 D HN 0.248 nan 8.370 nan 0.000 0.496 24 G N -0.722 108.142 108.800 0.107 0.000 2.547 24 G HA2 0.440 4.399 3.960 -0.002 0.000 0.291 24 G HA3 0.440 4.399 3.960 -0.002 0.000 0.291 24 G C 0.967 175.925 174.900 0.097 0.000 1.211 24 G CA -0.181 44.980 45.100 0.101 0.000 0.950 24 G HN 0.202 nan 8.290 nan 0.000 0.504 25 E N -0.888 119.368 120.200 0.094 0.000 2.268 25 E HA 0.051 4.400 4.350 -0.002 0.000 0.195 25 E C 2.455 179.133 176.600 0.130 0.000 0.995 25 E CA 1.926 58.390 56.400 0.107 0.000 0.836 25 E CB -0.421 29.341 29.700 0.103 0.000 0.763 25 E HN 0.834 nan 8.360 nan 0.000 0.491 26 A N 0.466 123.361 122.820 0.124 0.000 1.930 26 A HA 0.446 4.765 4.320 -0.002 0.000 0.215 26 A C 2.764 180.429 177.584 0.135 0.000 1.176 26 A CA 1.718 53.852 52.037 0.161 0.000 0.632 26 A CB -0.387 18.690 19.000 0.129 0.000 0.819 26 A HN 0.898 nan 8.150 nan 0.000 0.445 27 A N -0.300 122.585 122.820 0.107 0.000 1.968 27 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 27 A C 2.171 179.885 177.584 0.217 0.000 1.169 27 A CA 1.575 53.706 52.037 0.157 0.000 0.638 27 A CB -0.400 18.679 19.000 0.132 0.000 0.812 27 A HN 0.496 nan 8.150 nan 0.000 0.446 28 R N -0.514 120.074 120.500 0.146 0.000 2.081 28 R HA -0.082 4.257 4.340 -0.002 0.000 0.235 28 R C 1.851 178.200 176.300 0.083 0.000 1.131 28 R CA 1.737 57.905 56.100 0.113 0.000 0.960 28 R CB -0.369 29.992 30.300 0.101 0.000 0.856 28 R HN 0.290 nan 8.270 nan 0.000 0.436 29 V N -0.651 119.323 119.914 0.100 0.000 2.453 29 V HA -0.201 3.917 4.120 -0.002 0.000 0.247 29 V C 1.713 177.776 176.094 -0.053 0.000 1.048 29 V CA 1.580 63.938 62.300 0.096 0.000 1.049 29 V CB -0.526 31.436 31.823 0.231 0.000 0.672 29 V HN 0.556 nan 8.190 nan 0.000 0.457 30 W N 0.860 121.883 121.300 -0.462 0.000 2.402 30 W HA -0.179 4.480 4.660 -0.002 0.000 0.286 30 W C 2.357 178.680 176.519 -0.328 0.000 1.221 30 W CA 1.663 58.504 57.345 -0.841 0.000 1.257 30 W CB -0.096 28.830 29.460 -0.891 0.000 1.120 30 W HN 0.198 nan 8.180 nan 0.000 0.551 31 Q N 0.270 119.917 119.800 -0.256 0.000 2.050 31 Q HA -0.176 4.163 4.340 -0.002 0.000 0.202 31 Q C 2.283 178.051 176.000 -0.386 0.000 0.980 31 Q CA 2.614 58.192 55.803 -0.375 0.000 0.840 31 Q CB -0.598 28.092 28.738 -0.080 0.000 0.898 31 Q HN 0.395 nan 8.270 nan 0.000 0.424 32 L N -0.938 120.161 121.223 -0.205 0.000 2.131 32 L HA -0.170 4.168 4.340 -0.002 0.000 0.210 32 L C 2.132 178.916 176.870 -0.143 0.000 1.092 32 L CA 1.114 55.873 54.840 -0.135 0.000 0.759 32 L CB -0.622 41.422 42.059 -0.026 0.000 0.903 32 L HN 0.336 nan 8.230 nan 0.000 0.435 33 Y N 1.906 122.015 120.300 -0.319 0.000 2.242 33 Y HA -0.182 4.367 4.550 -0.002 0.000 0.291 33 Y C 2.254 177.947 175.900 -0.344 0.000 1.137 33 Y CA 1.481 59.416 58.100 -0.275 0.000 1.181 33 Y CB -0.182 38.107 38.460 -0.285 0.000 0.989 33 Y HN 0.214 nan 8.280 nan 0.000 0.527 34 I N -2.457 117.678 120.570 -0.724 0.000 3.684 34 I HA 0.340 4.509 4.170 -0.002 0.000 0.304 34 I C 1.740 177.522 176.117 -0.558 0.000 1.278 34 I CA 0.951 61.801 61.300 -0.750 0.000 1.272 34 I CB -0.409 37.077 38.000 -0.857 0.000 1.029 34 I HN 0.169 nan 8.210 nan 0.000 0.458 35 G N 0.744 109.274 108.800 -0.451 0.000 2.798 35 G HA2 0.020 3.979 3.960 -0.002 0.000 0.200 35 G HA3 0.020 3.979 3.960 -0.002 0.000 0.200 35 G C 0.999 175.772 174.900 -0.213 0.000 1.092 35 G CA 0.612 45.516 45.100 -0.327 0.000 0.800 35 G HN 0.451 nan 8.290 nan 0.000 0.566 36 D N 0.080 120.373 120.400 -0.179 0.000 2.504 36 D HA 0.426 5.064 4.640 -0.002 0.000 0.243 36 D C 0.976 177.214 176.300 -0.103 0.000 1.203 36 D CA 0.918 54.859 54.000 -0.097 0.000 0.847 36 D CB -0.468 40.310 40.800 -0.037 0.000 0.973 36 D HN 0.231 nan 8.370 nan 0.000 0.490 37 T N -0.860 113.594 114.554 -0.168 0.000 4.048 37 T HA 0.108 4.456 4.350 -0.002 0.000 0.321 37 T C 0.918 175.529 174.700 -0.148 0.000 0.890 37 T CA -0.086 61.920 62.100 -0.157 0.000 0.950 37 T CB -0.368 68.340 68.868 -0.267 0.000 1.150 37 T HN 0.519 nan 8.240 nan 0.000 0.557 38 R N 0.720 121.141 120.500 -0.132 0.000 2.978 38 R HA 0.553 4.892 4.340 -0.002 0.000 0.298 38 R C 0.228 176.508 176.300 -0.033 0.000 1.296 38 R CA -0.351 55.692 56.100 -0.095 0.000 1.181 38 R CB 0.199 30.428 30.300 -0.118 0.000 1.348 38 R HN 0.142 nan 8.270 nan 0.000 0.585 39 S N 0.377 116.068 115.700 -0.015 0.000 2.568 39 S HA 0.600 5.069 4.470 -0.002 0.000 0.302 39 S C -0.826 173.810 174.600 0.060 0.000 1.082 39 S CA -0.873 57.340 58.200 0.021 0.000 1.009 39 S CB 1.207 64.416 63.200 0.016 0.000 1.069 39 S HN 0.297 nan 8.310 nan 0.000 0.500 40 R N 1.260 121.815 120.500 0.093 0.000 2.832 40 R HA 0.513 4.851 4.340 -0.002 0.000 0.271 40 R C -0.768 175.627 176.300 0.157 0.000 0.996 40 R CA -0.684 55.517 56.100 0.169 0.000 0.977 40 R CB 1.240 31.681 30.300 0.236 0.000 1.168 40 R HN 0.656 nan 8.270 nan 0.000 0.482 41 T N 1.628 116.315 114.554 0.221 0.000 2.743 41 T HA 0.225 4.574 4.350 -0.002 0.000 0.293 41 T C 1.404 176.199 174.700 0.157 0.000 0.945 41 T CA 0.017 62.220 62.100 0.172 0.000 1.030 41 T CB 1.470 70.448 68.868 0.182 0.000 0.912 41 T HN 0.598 nan 8.240 nan 0.000 0.483 42 A N 3.699 126.569 122.820 0.083 0.000 1.958 42 A HA -0.198 4.121 4.320 -0.002 0.000 0.221 42 A C 2.035 179.627 177.584 0.013 0.000 1.178 42 A CA 1.856 53.916 52.037 0.037 0.000 0.642 42 A CB -0.505 18.509 19.000 0.023 0.000 0.816 42 A HN 0.932 nan 8.150 nan 0.000 0.453 43 E N -1.749 118.472 120.200 0.035 0.000 2.085 43 E HA -0.239 4.109 4.350 -0.002 0.000 0.194 43 E C 1.929 178.406 176.600 -0.206 0.000 0.994 43 E CA 1.526 57.913 56.400 -0.023 0.000 0.801 43 E CB -0.392 29.360 29.700 0.086 0.000 0.743 43 E HN 0.805 nan 8.360 nan 0.000 0.453 44 Y N 2.194 122.351 120.300 -0.239 0.000 2.133 44 Y HA -0.199 4.349 4.550 -0.002 0.000 0.287 44 Y C 2.265 178.097 175.900 -0.112 0.000 1.134 44 Y CA 1.721 59.652 58.100 -0.282 0.000 1.133 44 Y CB -0.244 38.316 38.460 0.167 0.000 0.987 44 Y HN -0.191 nan 8.280 nan 0.000 0.502 45 K N 0.149 120.407 120.400 -0.237 0.000 2.063 45 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 45 K C 2.240 178.684 176.600 -0.259 0.000 1.048 45 K CA 1.450 57.544 56.287 -0.322 0.000 0.928 45 K CB -0.470 31.942 32.500 -0.148 0.000 0.713 45 K HN 0.392 nan 8.250 nan 0.000 0.442 46 A N 0.892 123.614 122.820 -0.165 0.000 1.851 46 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 46 A C 1.961 179.459 177.584 -0.143 0.000 1.195 46 A CA 1.738 53.703 52.037 -0.121 0.000 0.622 46 A CB -1.360 17.599 19.000 -0.069 0.000 0.831 46 A HN 0.755 nan 8.150 nan 0.000 0.444 47 W N 0.475 121.573 121.300 -0.337 0.000 2.333 47 W HA -0.196 4.462 4.660 -0.002 0.000 0.316 47 W C 1.746 178.139 176.519 -0.210 0.000 1.215 47 W CA 2.037 59.203 57.345 -0.298 0.000 1.278 47 W CB -0.646 28.488 29.460 -0.544 0.000 1.154 47 W HN 0.301 nan 8.180 nan 0.000 0.486 48 L N 0.785 121.580 121.223 -0.713 0.000 2.017 48 L HA -0.161 4.177 4.340 -0.002 0.000 0.208 48 L C 2.424 178.915 176.870 -0.632 0.000 1.073 48 L CA 2.094 56.370 54.840 -0.941 0.000 0.745 48 L CB -1.190 40.429 42.059 -0.733 0.000 0.894 48 L HN 0.154 nan 8.230 nan 0.000 0.432 49 L N -0.928 120.047 121.223 -0.414 0.000 2.056 49 L HA -0.099 4.240 4.340 -0.002 0.000 0.207 49 L C 2.514 179.282 176.870 -0.168 0.000 1.078 49 L CA 1.152 55.865 54.840 -0.213 0.000 0.749 49 L CB -1.429 40.564 42.059 -0.109 0.000 0.901 49 L HN 0.463 nan 8.230 nan 0.000 0.433 50 G N 0.633 109.301 108.800 -0.219 0.000 2.545 50 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.217 50 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.217 50 G C 1.526 176.329 174.900 -0.163 0.000 1.218 50 G CA 1.141 46.147 45.100 -0.157 0.000 0.787 50 G HN 0.254 nan 8.290 nan 0.000 0.571 51 L N 0.668 121.710 121.223 -0.302 0.000 2.013 51 L HA -0.056 4.283 4.340 -0.002 0.000 0.212 51 L C 2.773 179.645 176.870 0.002 0.000 1.073 51 L CA 1.622 56.361 54.840 -0.168 0.000 0.753 51 L CB -0.593 41.237 42.059 -0.383 0.000 0.890 51 L HN 0.276 nan 8.230 nan 0.000 0.432 52 L N -0.909 120.236 121.223 -0.129 0.000 1.994 52 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 52 L C 2.871 179.821 176.870 0.133 0.000 1.071 52 L CA 1.568 56.392 54.840 -0.026 0.000 0.745 52 L CB -0.604 41.333 42.059 -0.203 0.000 0.892 52 L HN 0.278 nan 8.230 nan 0.000 0.431 53 R N 0.481 121.057 120.500 0.127 0.000 2.070 53 R HA -0.177 4.161 4.340 -0.002 0.000 0.233 53 R C 1.487 177.819 176.300 0.053 0.000 1.137 53 R CA 1.347 57.514 56.100 0.112 0.000 0.945 53 R CB -0.500 29.835 30.300 0.058 0.000 0.845 53 R HN 0.553 nan 8.270 nan 0.000 0.430 54 Q N 0.656 120.451 119.800 -0.009 0.000 2.800 54 Q HA -0.025 4.313 4.340 -0.002 0.000 0.261 54 Q C -0.230 175.614 176.000 -0.261 0.000 1.093 54 Q CA 0.680 56.418 55.803 -0.109 0.000 0.943 54 Q CB 0.131 28.781 28.738 -0.147 0.000 1.591 54 Q HN 0.418 nan 8.270 nan 0.000 0.429 55 H N -0.681 118.399 119.070 0.016 0.000 3.749 55 H HA 0.125 4.680 4.556 -0.002 0.000 0.266 55 H C 0.954 176.303 175.328 0.036 0.000 1.123 55 H CA 0.425 56.486 56.048 0.022 0.000 1.189 55 H CB 1.285 31.057 29.762 0.018 0.000 1.731 55 H HN 0.598 nan 8.280 nan 0.000 0.863 56 G N 1.562 110.443 108.800 0.135 0.000 2.148 56 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.254 56 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.254 56 G C 0.403 175.392 174.900 0.148 0.000 0.981 56 G CA 0.418 45.584 45.100 0.110 0.000 0.670 56 G HN 0.380 nan 8.290 nan 0.000 0.528 57 C N 0.239 119.651 119.300 0.187 0.000 2.632 57 C HA 0.569 5.027 4.460 -0.002 0.000 0.415 57 C C 1.468 176.634 174.990 0.293 0.000 1.332 57 C CA 0.359 59.500 59.018 0.204 0.000 1.874 57 C CB 0.440 28.275 27.740 0.158 0.000 2.596 57 C HN 0.516 nan 8.230 nan 0.000 0.590 58 H N 1.404 120.589 119.070 0.192 0.000 2.627 58 H HA 0.218 4.772 4.556 -0.002 0.000 0.211 58 H C 0.756 176.233 175.328 0.248 0.000 0.873 58 H CA -0.024 56.153 56.048 0.214 0.000 0.969 58 H CB 0.258 30.055 29.762 0.058 0.000 1.328 58 H HN 0.575 nan 8.280 nan 0.000 0.423 59 R N 2.439 123.136 120.500 0.328 0.000 2.308 59 R HA 0.326 4.665 4.340 -0.002 0.000 0.325 59 R C -1.101 175.399 176.300 0.334 0.000 1.161 59 R CA -0.171 56.105 56.100 0.293 0.000 1.022 59 R CB 0.082 30.485 30.300 0.172 0.000 1.091 59 R HN -0.058 nan 8.270 nan 0.000 0.497 60 V N 5.589 125.661 119.914 0.262 0.000 2.532 60 V HA 0.317 4.436 4.120 -0.002 0.000 0.295 60 V C -0.333 175.841 176.094 0.133 0.000 1.041 60 V CA -0.880 61.513 62.300 0.154 0.000 0.926 60 V CB 1.652 33.439 31.823 -0.060 0.000 0.992 60 V HN 0.539 nan 8.190 nan 0.000 0.457 61 L N 3.859 125.039 121.223 -0.071 0.000 2.319 61 L HA 0.610 4.949 4.340 -0.002 0.000 0.281 61 L C -0.653 176.128 176.870 -0.149 0.000 1.005 61 L CA -0.039 54.607 54.840 -0.323 0.000 0.828 61 L CB 1.475 42.908 42.059 -1.044 0.000 1.227 61 L HN 0.646 nan 8.230 nan 0.000 0.415 62 D N 3.510 123.885 120.400 -0.043 0.000 2.359 62 D HA 0.177 4.816 4.640 -0.002 0.000 0.230 62 D C 0.776 177.125 176.300 0.081 0.000 1.118 62 D CA -0.158 53.863 54.000 0.035 0.000 0.844 62 D CB 1.598 42.447 40.800 0.082 0.000 1.059 62 D HN 0.427 nan 8.370 nan 0.000 0.493 63 V N 1.932 121.931 119.914 0.140 0.000 3.633 63 V HA 0.511 4.630 4.120 -0.002 0.000 0.283 63 V C 0.782 177.157 176.094 0.469 0.000 1.305 63 V CA 0.536 63.020 62.300 0.307 0.000 1.153 63 V CB -0.117 31.950 31.823 0.406 0.000 0.950 63 V HN 0.498 nan 8.190 nan 0.000 0.432 64 A N -1.194 121.822 122.820 0.327 0.000 2.806 64 A HA 0.354 4.673 4.320 -0.002 0.000 0.266 64 A C 1.317 179.027 177.584 0.210 0.000 0.926 64 A CA 0.441 52.677 52.037 0.332 0.000 1.068 64 A CB -0.424 18.799 19.000 0.373 0.000 1.189 64 A HN 0.476 nan 8.150 nan 0.000 0.481 65 C N -0.154 119.249 119.300 0.172 0.000 2.318 65 C HA 0.080 4.539 4.460 -0.002 0.000 0.272 65 C C 2.361 177.449 174.990 0.163 0.000 1.156 65 C CA 2.628 61.745 59.018 0.164 0.000 1.783 65 C CB -1.127 26.697 27.740 0.140 0.000 2.023 65 C HN 2.139 nan 8.230 nan 0.000 0.437 66 G N -1.027 107.862 108.800 0.147 0.000 2.527 66 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.268 66 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.268 66 G C 0.806 175.802 174.900 0.160 0.000 1.175 66 G CA 1.468 46.659 45.100 0.153 0.000 0.962 66 G HN 1.544 nan 8.290 nan 0.000 0.560 67 T N -0.847 113.793 114.554 0.142 0.000 3.215 67 T HA 0.408 4.757 4.350 -0.002 0.000 0.254 67 T C 2.470 177.296 174.700 0.210 0.000 1.149 67 T CA 1.537 63.736 62.100 0.165 0.000 1.042 67 T CB -0.275 68.610 68.868 0.030 0.000 0.966 67 T HN 2.760 nan 8.240 nan 0.000 0.534 68 G N 0.366 109.305 108.800 0.231 0.000 2.184 68 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.264 68 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.264 68 G C 0.971 176.001 174.900 0.216 0.000 0.975 68 G CA 0.268 45.575 45.100 0.344 0.000 0.642 68 G HN 0.522 nan 8.290 nan 0.000 0.536 69 V N 0.994 120.988 119.914 0.134 0.000 2.317 69 V HA -0.262 3.856 4.120 -0.002 0.000 0.251 69 V C 2.583 178.709 176.094 0.054 0.000 1.065 69 V CA 2.900 65.247 62.300 0.078 0.000 1.049 69 V CB -0.312 31.540 31.823 0.047 0.000 0.651 69 V HN 0.537 nan 8.190 nan 0.000 0.450 70 D N -0.821 119.619 120.400 0.067 0.000 2.183 70 D HA -0.063 4.575 4.640 -0.002 0.000 0.203 70 D C 2.381 178.647 176.300 -0.057 0.000 0.969 70 D CA 1.328 55.358 54.000 0.049 0.000 0.842 70 D CB 0.007 40.862 40.800 0.091 0.000 0.957 70 D HN 0.411 nan 8.370 nan 0.000 0.484 71 S N 0.405 116.074 115.700 -0.050 0.000 2.395 71 S HA 0.052 4.521 4.470 -0.002 0.000 0.225 71 S C 2.148 176.437 174.600 -0.519 0.000 1.027 71 S CA 0.011 58.093 58.200 -0.198 0.000 0.965 71 S CB 0.144 63.375 63.200 0.051 0.000 0.812 71 S HN 0.222 nan 8.310 nan 0.000 0.482 72 I N 1.507 121.806 120.570 -0.451 0.000 2.423 72 I HA -0.244 3.925 4.170 -0.002 0.000 0.254 72 I C 2.381 178.310 176.117 -0.314 0.000 1.151 72 I CA 1.124 62.117 61.300 -0.512 0.000 1.421 72 I CB -0.226 37.716 38.000 -0.097 0.000 1.079 72 I HN 0.370 nan 8.210 nan 0.000 0.431 73 M N 0.601 120.075 119.600 -0.210 0.000 2.081 73 M HA -0.162 4.317 4.480 -0.002 0.000 0.261 73 M C 2.223 178.422 176.300 -0.169 0.000 1.075 73 M CA 1.788 57.002 55.300 -0.142 0.000 1.133 73 M CB 0.020 32.547 32.600 -0.121 0.000 1.330 73 M HN 0.121 nan 8.290 nan 0.000 0.414 74 L N -0.193 120.883 121.223 -0.245 0.000 2.265 74 L HA -0.163 4.175 4.340 -0.002 0.000 0.215 74 L C 2.221 179.040 176.870 -0.084 0.000 1.117 74 L CA 0.522 55.238 54.840 -0.207 0.000 0.782 74 L CB -0.687 41.102 42.059 -0.451 0.000 0.914 74 L HN 0.246 nan 8.230 nan 0.000 0.441 75 V N -0.238 119.459 119.914 -0.363 0.000 2.488 75 V HA -0.179 3.940 4.120 -0.002 0.000 0.246 75 V C 2.168 178.092 176.094 -0.283 0.000 1.046 75 V CA 1.391 63.394 62.300 -0.495 0.000 1.053 75 V CB -0.185 30.949 31.823 -1.148 0.000 0.679 75 V HN 0.442 nan 8.190 nan 0.000 0.458 76 E N -0.172 119.927 120.200 -0.167 0.000 2.418 76 E HA -0.098 4.251 4.350 -0.002 0.000 0.197 76 E C 0.992 177.595 176.600 0.005 0.000 1.026 76 E CA 0.412 56.822 56.400 0.016 0.000 0.862 76 E CB 0.112 29.855 29.700 0.072 0.000 0.799 76 E HN 0.498 nan 8.360 nan 0.000 0.518 77 E N -0.154 120.054 120.200 0.014 0.000 2.411 77 E HA 0.107 4.455 4.350 -0.002 0.000 0.204 77 E C 0.763 177.256 176.600 -0.179 0.000 1.059 77 E CA -0.007 56.392 56.400 -0.001 0.000 1.112 77 E CB 0.539 30.348 29.700 0.181 0.000 1.168 77 E HN 0.317 nan 8.360 nan 0.000 0.445 78 G N 1.098 109.824 108.800 -0.125 0.000 2.200 78 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.267 78 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.267 78 G C 0.226 174.954 174.900 -0.288 0.000 0.993 78 G CA 0.381 45.386 45.100 -0.158 0.000 0.701 78 G HN 0.271 nan 8.290 nan 0.000 0.524 79 F N 0.521 120.289 119.950 -0.302 0.000 2.440 79 F HA 0.505 5.031 4.527 -0.002 0.000 0.323 79 F C 1.338 176.956 175.800 -0.303 0.000 1.192 79 F CA 0.452 58.132 58.000 -0.532 0.000 1.252 79 F CB 1.144 39.920 39.000 -0.372 0.000 1.214 79 F HN 0.009 nan 8.300 nan 0.000 0.578 80 S N 2.011 117.696 115.700 -0.025 0.000 2.592 80 S HA 0.450 4.919 4.470 -0.002 0.000 0.305 80 S C -0.825 173.883 174.600 0.180 0.000 1.118 80 S CA -0.685 57.624 58.200 0.181 0.000 1.075 80 S CB -0.630 62.768 63.200 0.329 0.000 1.107 80 S HN 0.351 nan 8.310 nan 0.000 0.503 81 V N 4.865 124.861 119.914 0.137 0.000 2.509 81 V HA 0.466 4.584 4.120 -0.002 0.000 0.284 81 V C 0.394 176.683 176.094 0.325 0.000 1.047 81 V CA -0.538 61.857 62.300 0.158 0.000 0.952 81 V CB 1.601 33.397 31.823 -0.045 0.000 0.988 81 V HN 0.743 nan 8.190 nan 0.000 0.469 82 T N 3.054 117.782 114.554 0.290 0.000 3.009 82 T HA 0.280 4.629 4.350 -0.002 0.000 0.346 82 T C -0.105 174.706 174.700 0.185 0.000 1.092 82 T CA -0.291 61.971 62.100 0.270 0.000 1.080 82 T CB 0.841 69.904 68.868 0.325 0.000 1.037 82 T HN 0.621 nan 8.240 nan 0.000 0.487 83 S N 2.373 118.225 115.700 0.253 0.000 2.475 83 S HA 0.660 5.128 4.470 -0.002 0.000 0.281 83 S C -0.095 174.550 174.600 0.076 0.000 1.198 83 S CA -0.638 57.689 58.200 0.213 0.000 1.063 83 S CB 1.225 64.666 63.200 0.402 0.000 0.972 83 S HN 0.505 nan 8.310 nan 0.000 0.486 84 V N 3.171 123.128 119.914 0.070 0.000 2.925 84 V HA 0.663 4.782 4.120 -0.002 0.000 0.311 84 V C -1.059 175.057 176.094 0.036 0.000 1.104 84 V CA -0.576 61.745 62.300 0.035 0.000 0.954 84 V CB 2.427 34.268 31.823 0.030 0.000 1.022 84 V HN 0.887 nan 8.190 nan 0.000 0.427 85 D N 1.580 121.970 120.400 -0.016 0.000 2.648 85 D HA 0.538 5.176 4.640 -0.002 0.000 0.244 85 D C 0.199 176.427 176.300 -0.120 0.000 1.244 85 D CA 0.189 54.151 54.000 -0.063 0.000 0.772 85 D CB 2.649 43.445 40.800 -0.006 0.000 1.379 85 D HN 0.557 nan 8.370 nan 0.000 0.428 86 A N 0.874 123.573 122.820 -0.202 0.000 2.132 86 A HA 0.122 4.441 4.320 -0.002 0.000 0.213 86 A C 0.944 178.456 177.584 -0.120 0.000 1.154 86 A CA 0.501 52.426 52.037 -0.188 0.000 0.753 86 A CB 0.133 18.962 19.000 -0.286 0.000 0.826 86 A HN 0.212 nan 8.150 nan 0.000 0.469 87 S N 0.682 116.329 115.700 -0.088 0.000 2.399 87 S HA 0.207 4.676 4.470 -0.002 0.000 0.301 87 S C 0.141 174.731 174.600 -0.016 0.000 1.093 87 S CA -0.629 57.545 58.200 -0.042 0.000 1.077 87 S CB 0.089 63.287 63.200 -0.003 0.000 0.980 87 S HN 0.358 nan 8.310 nan 0.000 0.494 88 D N 3.988 124.369 120.400 -0.031 0.000 2.218 88 D HA -0.095 4.543 4.640 -0.002 0.000 0.204 88 D C 1.546 177.833 176.300 -0.022 0.000 0.976 88 D CA 0.932 54.911 54.000 -0.035 0.000 0.853 88 D CB 0.175 40.947 40.800 -0.047 0.000 0.939 88 D HN 0.632 nan 8.370 nan 0.000 0.481 89 K N -0.290 120.119 120.400 0.015 0.000 2.228 89 K HA -0.028 4.290 4.320 -0.002 0.000 0.202 89 K C 1.936 178.626 176.600 0.150 0.000 1.051 89 K CA 0.314 56.636 56.287 0.059 0.000 0.960 89 K CB 0.133 32.698 32.500 0.108 0.000 0.743 89 K HN -0.069 nan 8.250 nan 0.000 0.458 90 M N 0.148 119.856 119.600 0.180 0.000 2.216 90 M HA -0.024 4.455 4.480 -0.002 0.000 0.264 90 M C 1.571 177.976 176.300 0.174 0.000 1.080 90 M CA 0.892 56.344 55.300 0.254 0.000 1.153 90 M CB -0.057 32.666 32.600 0.204 0.000 1.356 90 M HN 0.067 nan 8.290 nan 0.000 0.432 91 L N 0.676 121.943 121.223 0.074 0.000 2.081 91 L HA -0.251 4.087 4.340 -0.002 0.000 0.212 91 L C 2.258 179.114 176.870 -0.024 0.000 1.080 91 L CA 1.899 56.751 54.840 0.019 0.000 0.754 91 L CB -1.003 41.040 42.059 -0.026 0.000 0.893 91 L HN 0.381 nan 8.230 nan 0.000 0.433 92 K N -1.573 118.770 120.400 -0.096 0.000 2.144 92 K HA -0.285 4.034 4.320 -0.002 0.000 0.209 92 K C 2.118 178.588 176.600 -0.216 0.000 1.047 92 K CA 2.074 58.231 56.287 -0.216 0.000 0.927 92 K CB -0.329 31.949 32.500 -0.371 0.000 0.716 92 K HN 0.269 nan 8.250 nan 0.000 0.454 93 Y N 0.072 120.385 120.300 0.021 0.000 2.263 93 Y HA -0.020 4.529 4.550 -0.002 0.000 0.292 93 Y C 2.456 178.398 175.900 0.070 0.000 1.130 93 Y CA 0.958 59.079 58.100 0.035 0.000 1.179 93 Y CB -0.624 37.845 38.460 0.015 0.000 0.998 93 Y HN 0.207 nan 8.280 nan 0.000 0.532 94 A N 0.231 123.172 122.820 0.202 0.000 1.858 94 A HA -0.152 4.166 4.320 -0.002 0.000 0.216 94 A C 2.253 179.856 177.584 0.033 0.000 1.190 94 A CA 1.659 53.797 52.037 0.169 0.000 0.617 94 A CB -1.158 17.886 19.000 0.072 0.000 0.827 94 A HN 0.435 nan 8.150 nan 0.000 0.443 95 L N -0.544 120.643 121.223 -0.060 0.000 2.012 95 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 95 L C 2.650 179.568 176.870 0.081 0.000 1.073 95 L CA 2.035 56.834 54.840 -0.068 0.000 0.748 95 L CB -0.480 41.527 42.059 -0.087 0.000 0.891 95 L HN 0.445 nan 8.230 nan 0.000 0.431 96 K N 0.118 120.571 120.400 0.089 0.000 2.103 96 K HA -0.272 4.046 4.320 -0.002 0.000 0.207 96 K C 2.097 178.842 176.600 0.243 0.000 1.048 96 K CA 1.797 58.172 56.287 0.148 0.000 0.930 96 K CB 0.063 32.625 32.500 0.103 0.000 0.716 96 K HN 0.113 nan 8.250 nan 0.000 0.444 97 E N 0.888 121.248 120.200 0.268 0.000 2.072 97 E HA -0.169 4.179 4.350 -0.002 0.000 0.191 97 E C 1.987 178.831 176.600 0.406 0.000 0.985 97 E CA 1.313 57.907 56.400 0.324 0.000 0.801 97 E CB -0.092 29.845 29.700 0.395 0.000 0.750 97 E HN 0.235 nan 8.360 nan 0.000 0.452 98 R N -0.470 120.318 120.500 0.479 0.000 2.096 98 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 98 R C 2.314 178.835 176.300 0.369 0.000 1.127 98 R CA 1.582 58.015 56.100 0.555 0.000 0.968 98 R CB -0.635 29.847 30.300 0.304 0.000 0.861 98 R HN 0.454 nan 8.270 nan 0.000 0.440 99 W N 1.646 123.026 121.300 0.134 0.000 2.381 99 W HA -0.136 4.522 4.660 -0.002 0.000 0.301 99 W C 1.023 177.583 176.519 0.068 0.000 1.205 99 W CA 1.054 58.448 57.345 0.082 0.000 1.285 99 W CB -0.373 29.111 29.460 0.040 0.000 1.133 99 W HN 0.163 nan 8.180 nan 0.000 0.521 100 N N 0.918 119.708 118.700 0.150 0.000 2.149 100 N HA -0.168 4.571 4.740 -0.002 0.000 0.188 100 N C 1.014 176.446 175.510 -0.131 0.000 1.019 100 N CA 1.431 54.487 53.050 0.011 0.000 0.857 100 N CB -0.464 38.073 38.487 0.084 0.000 0.997 100 N HN 0.292 nan 8.380 nan 0.000 0.426 101 R N 1.010 121.442 120.500 -0.113 0.000 2.831 101 R HA 0.199 4.538 4.340 -0.002 0.000 0.337 101 R C 1.339 177.553 176.300 -0.142 0.000 1.200 101 R CA -0.191 55.762 56.100 -0.245 0.000 1.088 101 R CB 0.342 30.285 30.300 -0.595 0.000 1.397 101 R HN 0.243 nan 8.270 nan 0.000 0.581 102 R N 0.732 121.127 120.500 -0.175 0.000 2.235 102 R HA -0.016 4.322 4.340 -0.002 0.000 0.213 102 R C 0.717 176.953 176.300 -0.107 0.000 1.059 102 R CA 0.811 56.834 56.100 -0.129 0.000 0.997 102 R CB 0.159 30.239 30.300 -0.366 0.000 0.884 102 R HN -0.084 nan 8.270 nan 0.000 0.462 103 K N 1.379 121.692 120.400 -0.145 0.000 2.288 103 K HA 0.013 4.331 4.320 -0.002 0.000 0.201 103 K C 0.047 176.619 176.600 -0.046 0.000 1.048 103 K CA 0.725 56.952 56.287 -0.101 0.000 0.956 103 K CB 0.044 32.474 32.500 -0.117 0.000 0.746 103 K HN 0.453 nan 8.250 nan 0.000 0.461 104 E N 1.894 122.072 120.200 -0.037 0.000 2.070 104 E HA 0.041 4.389 4.350 -0.002 0.000 0.282 104 E C -1.915 174.760 176.600 0.124 0.000 1.104 104 E CA -1.704 54.712 56.400 0.026 0.000 0.876 104 E CB 0.814 30.503 29.700 -0.018 0.000 1.055 104 E HN -0.107 nan 8.360 nan 0.000 0.401 105 P HA -0.338 nan 4.420 nan 0.000 0.219 105 P C 0.983 178.367 177.300 0.140 0.000 1.151 105 P CA 1.684 64.841 63.100 0.095 0.000 0.850 105 P CB 0.246 31.982 31.700 0.061 0.000 0.784 106 A N -1.543 121.389 122.820 0.186 0.000 1.855 106 A HA -0.166 4.153 4.320 -0.002 0.000 0.215 106 A C 1.797 179.486 177.584 0.175 0.000 1.191 106 A CA 1.421 53.558 52.037 0.166 0.000 0.613 106 A CB -1.684 17.421 19.000 0.175 0.000 0.829 106 A HN 0.100 nan 8.150 nan 0.000 0.442 107 F N 0.071 120.077 119.950 0.093 0.000 2.604 107 F HA -0.016 4.509 4.527 -0.002 0.000 0.298 107 F C 1.798 177.736 175.800 0.231 0.000 1.131 107 F CA 1.131 59.252 58.000 0.203 0.000 1.457 107 F CB -0.430 38.676 39.000 0.177 0.000 1.095 107 F HN 0.374 nan 8.300 nan 0.000 0.574 108 D N -0.037 120.538 120.400 0.292 0.000 2.289 108 D HA -0.053 4.586 4.640 -0.002 0.000 0.207 108 D C 1.413 177.822 176.300 0.181 0.000 0.966 108 D CA 0.857 54.975 54.000 0.197 0.000 0.868 108 D CB 0.053 40.928 40.800 0.125 0.000 0.943 108 D HN 0.112 nan 8.370 nan 0.000 0.514 109 K N -0.706 119.808 120.400 0.188 0.000 2.397 109 K HA 0.103 4.421 4.320 -0.002 0.000 0.202 109 K C -0.476 176.266 176.600 0.237 0.000 1.022 109 K CA -0.507 55.881 56.287 0.169 0.000 1.141 109 K CB 0.344 32.922 32.500 0.130 0.000 0.857 109 K HN 0.159 nan 8.250 nan 0.000 0.514 110 W N 2.429 123.744 121.300 0.025 0.000 2.387 110 W HA 0.199 4.858 4.660 -0.002 0.000 0.310 110 W C -0.756 175.787 176.519 0.041 0.000 1.181 110 W CA -1.140 56.205 57.345 -0.001 0.000 1.333 110 W CB 0.269 29.680 29.460 -0.082 0.000 1.286 110 W HN -0.327 nan 8.180 nan 0.000 0.455 111 V N 9.333 129.372 119.914 0.209 0.000 2.455 111 V HA 0.212 4.331 4.120 -0.002 0.000 0.273 111 V C 0.346 176.345 176.094 -0.157 0.000 1.045 111 V CA -0.308 62.006 62.300 0.023 0.000 0.976 111 V CB 0.379 32.272 31.823 0.117 0.000 0.993 111 V HN 0.299 nan 8.190 nan 0.000 0.475 112 I N 5.309 125.701 120.570 -0.297 0.000 2.410 112 I HA 0.555 4.723 4.170 -0.002 0.000 0.286 112 I C -0.144 175.880 176.117 -0.155 0.000 1.009 112 I CA -0.340 60.763 61.300 -0.328 0.000 1.111 112 I CB 1.588 39.255 38.000 -0.556 0.000 1.262 112 I HN 0.532 nan 8.210 nan 0.000 0.443 113 E N 4.293 124.445 120.200 -0.080 0.000 2.440 113 E HA 0.445 4.794 4.350 -0.002 0.000 0.263 113 E C -1.060 175.515 176.600 -0.041 0.000 0.938 113 E CA -0.760 55.612 56.400 -0.047 0.000 0.831 113 E CB 2.014 31.709 29.700 -0.008 0.000 1.456 113 E HN 0.364 nan 8.360 nan 0.000 0.427 114 E N 0.608 120.788 120.200 -0.034 0.000 2.158 114 E HA 0.635 4.984 4.350 -0.002 0.000 0.271 114 E C -1.661 174.918 176.600 -0.034 0.000 0.911 114 E CA -0.639 55.736 56.400 -0.042 0.000 0.767 114 E CB 1.484 31.156 29.700 -0.046 0.000 1.120 114 E HN 0.538 nan 8.360 nan 0.000 0.405 115 A N 4.468 127.259 122.820 -0.048 0.000 2.572 115 A HA 0.494 4.813 4.320 -0.002 0.000 0.295 115 A C -1.193 176.330 177.584 -0.102 0.000 1.072 115 A CA -0.844 51.170 52.037 -0.039 0.000 0.691 115 A CB 1.637 20.640 19.000 0.006 0.000 1.291 115 A HN 0.560 nan 8.150 nan 0.000 0.404 116 N N 1.162 119.817 118.700 -0.075 0.000 2.407 116 N HA 0.208 4.946 4.740 -0.002 0.000 0.277 116 N C 0.508 176.023 175.510 0.007 0.000 0.995 116 N CA -0.583 52.389 53.050 -0.129 0.000 0.903 116 N CB 0.697 39.139 38.487 -0.076 0.000 1.218 116 N HN 0.676 nan 8.380 nan 0.000 0.487 117 W N 3.074 124.401 121.300 0.045 0.000 2.290 117 W HA -0.199 4.460 4.660 -0.002 0.000 0.318 117 W C 1.771 178.319 176.519 0.048 0.000 1.248 117 W CA 0.566 57.946 57.345 0.059 0.000 1.263 117 W CB -0.873 28.650 29.460 0.105 0.000 1.147 117 W HN 0.571 nan 8.180 nan 0.000 0.494 118 L N 0.129 121.506 121.223 0.256 0.000 2.351 118 L HA -0.166 4.172 4.340 -0.002 0.000 0.220 118 L C 1.540 178.473 176.870 0.105 0.000 1.127 118 L CA 1.894 56.828 54.840 0.157 0.000 0.786 118 L CB -1.026 41.096 42.059 0.105 0.000 0.914 118 L HN 0.113 nan 8.230 nan 0.000 0.443 119 T N -6.068 108.544 114.554 0.097 0.000 3.641 119 T HA 0.134 4.482 4.350 -0.002 0.000 0.313 119 T C 0.933 175.678 174.700 0.075 0.000 0.952 119 T CA -0.427 61.714 62.100 0.068 0.000 1.004 119 T CB 0.009 68.901 68.868 0.041 0.000 1.209 119 T HN -0.051 nan 8.240 nan 0.000 0.493 120 L N 3.207 124.496 121.223 0.110 0.000 2.081 120 L HA -0.111 4.227 4.340 -0.002 0.000 0.212 120 L C 2.355 179.280 176.870 0.091 0.000 1.080 120 L CA 2.577 57.486 54.840 0.116 0.000 0.754 120 L CB -0.509 41.652 42.059 0.170 0.000 0.893 120 L HN 0.558 nan 8.230 nan 0.000 0.433 121 D N -0.059 120.388 120.400 0.079 0.000 2.133 121 D HA -0.312 4.326 4.640 -0.002 0.000 0.195 121 D C 1.733 178.072 176.300 0.064 0.000 0.997 121 D CA 2.115 56.157 54.000 0.070 0.000 0.840 121 D CB -0.374 40.459 40.800 0.055 0.000 0.947 121 D HN 0.633 nan 8.370 nan 0.000 0.452 122 K N 0.171 120.604 120.400 0.055 0.000 2.323 122 K HA 0.036 4.355 4.320 -0.002 0.000 0.197 122 K C 1.092 177.719 176.600 0.045 0.000 1.043 122 K CA 0.603 56.917 56.287 0.046 0.000 0.997 122 K CB 0.241 32.762 32.500 0.035 0.000 0.807 122 K HN -0.123 nan 8.250 nan 0.000 0.497 123 D N 1.060 121.489 120.400 0.049 0.000 2.234 123 D HA -0.013 4.626 4.640 -0.002 0.000 0.205 123 D C -0.295 176.038 176.300 0.056 0.000 0.962 123 D CA 0.695 54.720 54.000 0.042 0.000 0.855 123 D CB 0.469 41.290 40.800 0.034 0.000 0.951 123 D HN -0.032 nan 8.370 nan 0.000 0.500 124 V N 1.581 121.542 119.914 0.078 0.000 2.350 124 V HA 0.284 4.403 4.120 -0.002 0.000 0.285 124 V C -2.351 173.820 176.094 0.129 0.000 1.014 124 V CA -1.618 60.747 62.300 0.108 0.000 0.831 124 V CB 1.707 33.605 31.823 0.124 0.000 1.000 124 V HN -0.111 nan 8.190 nan 0.000 0.433 125 P HA 0.287 nan 4.420 nan 0.000 0.256 125 P C 0.481 177.858 177.300 0.128 0.000 1.688 125 P CA 0.224 63.384 63.100 0.099 0.000 1.162 125 P CB 0.915 32.659 31.700 0.073 0.000 1.870 126 A N 2.561 125.474 122.820 0.154 0.000 1.974 126 A HA 0.472 4.791 4.320 -0.002 0.000 0.219 126 A C 1.884 179.485 177.584 0.028 0.000 1.479 126 A CA 1.447 53.582 52.037 0.162 0.000 0.615 126 A CB -1.186 17.999 19.000 0.308 0.000 1.130 126 A HN 0.492 nan 8.150 nan 0.000 0.497 127 G N -1.547 107.281 108.800 0.048 0.000 5.426 127 G HA2 -0.413 3.546 3.960 -0.002 0.000 0.297 127 G HA3 -0.413 3.546 3.960 -0.002 0.000 0.297 127 G C 1.206 176.103 174.900 -0.005 0.000 1.422 127 G CA 1.594 46.705 45.100 0.017 0.000 0.938 127 G HN 1.281 nan 8.290 nan 0.000 0.754 128 D N 1.533 121.899 120.400 -0.056 0.000 2.264 128 D HA 0.492 5.130 4.640 -0.002 0.000 0.208 128 D C 2.525 178.783 176.300 -0.071 0.000 0.966 128 D CA 2.113 56.071 54.000 -0.071 0.000 0.864 128 D CB -0.511 40.222 40.800 -0.111 0.000 0.933 128 D HN 2.547 nan 8.370 nan 0.000 0.499 129 G N -1.503 107.244 108.800 -0.089 0.000 2.796 129 G HA2 0.152 4.110 3.960 -0.002 0.000 0.571 129 G HA3 0.152 4.110 3.960 -0.002 0.000 0.571 129 G C -0.449 174.367 174.900 -0.140 0.000 1.370 129 G CA -0.340 44.786 45.100 0.042 0.000 0.856 129 G HN 0.646 nan 8.290 nan 0.000 0.538 130 F N -0.159 119.828 119.950 0.060 0.000 2.556 130 F HA 0.546 5.072 4.527 -0.002 0.000 0.327 130 F C 1.283 177.118 175.800 0.058 0.000 1.059 130 F CA -0.717 57.322 58.000 0.064 0.000 0.953 130 F CB 1.533 40.572 39.000 0.065 0.000 1.227 130 F HN 0.397 nan 8.300 nan 0.000 0.478 131 D N 0.757 121.297 120.400 0.233 0.000 2.097 131 D HA 0.098 4.736 4.640 -0.002 0.000 0.197 131 D C 0.395 176.772 176.300 0.129 0.000 0.984 131 D CA 1.270 55.362 54.000 0.153 0.000 0.826 131 D CB 0.042 40.934 40.800 0.153 0.000 0.973 131 D HN 0.408 nan 8.370 nan 0.000 0.460 132 A N -0.072 122.836 122.820 0.146 0.000 2.475 132 A HA 0.598 4.917 4.320 -0.002 0.000 0.301 132 A C -1.118 176.495 177.584 0.049 0.000 1.059 132 A CA -0.533 51.540 52.037 0.061 0.000 0.710 132 A CB 2.185 21.178 19.000 -0.011 0.000 1.288 132 A HN -0.081 nan 8.150 nan 0.000 0.408 133 V N 2.780 122.701 119.914 0.013 0.000 2.531 133 V HA 0.561 4.680 4.120 -0.002 0.000 0.301 133 V C -0.561 175.526 176.094 -0.011 0.000 1.034 133 V CA -0.295 61.988 62.300 -0.029 0.000 0.865 133 V CB 1.466 33.273 31.823 -0.027 0.000 0.995 133 V HN 0.859 nan 8.190 nan 0.000 0.424 134 I N 1.831 122.393 120.570 -0.013 0.000 2.509 134 I HA 0.731 4.899 4.170 -0.002 0.000 0.293 134 I C -0.466 175.689 176.117 0.063 0.000 1.020 134 I CA -0.357 60.961 61.300 0.030 0.000 1.088 134 I CB 1.903 39.911 38.000 0.013 0.000 1.267 134 I HN 0.596 nan 8.210 nan 0.000 0.430 135 C N 7.633 126.983 119.300 0.084 0.000 3.517 135 C HA 0.574 5.033 4.460 -0.002 0.000 0.202 135 C C -0.187 174.875 174.990 0.120 0.000 1.370 135 C CA -0.425 58.657 59.018 0.107 0.000 1.308 135 C CB -1.198 26.550 27.740 0.014 0.000 1.840 135 C HN 0.833 nan 8.230 nan 0.000 0.525 136 L N 2.070 123.360 121.223 0.112 0.000 2.440 136 L HA 0.750 5.089 4.340 -0.002 0.000 0.262 136 L C 1.463 178.291 176.870 -0.071 0.000 1.072 136 L CA 0.294 55.167 54.840 0.054 0.000 0.798 136 L CB 0.585 42.690 42.059 0.077 0.000 1.307 136 L HN 0.586 nan 8.230 nan 0.000 0.475 137 G N 0.793 109.410 108.800 -0.305 0.000 2.141 137 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.242 137 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.242 137 G C 0.499 175.453 174.900 0.090 0.000 0.982 137 G CA 0.484 45.421 45.100 -0.272 0.000 0.662 137 G HN 0.856 nan 8.290 nan 0.000 0.527 138 N N -1.257 117.547 118.700 0.174 0.000 2.776 138 N HA -0.207 4.532 4.740 -0.002 0.000 0.250 138 N C 1.344 176.898 175.510 0.072 0.000 1.112 138 N CA 2.017 55.182 53.050 0.193 0.000 0.733 138 N CB -1.391 37.236 38.487 0.232 0.000 1.097 138 N HN 0.660 nan 8.380 nan 0.000 0.558 139 S N -0.866 114.887 115.700 0.088 0.000 2.402 139 S HA -0.036 4.432 4.470 -0.002 0.000 0.229 139 S C 1.304 176.074 174.600 0.283 0.000 1.021 139 S CA 0.993 59.249 58.200 0.094 0.000 0.974 139 S CB -0.301 63.117 63.200 0.362 0.000 0.800 139 S HN 0.502 nan 8.310 nan 0.000 0.484 140 F N 2.496 122.516 119.950 0.117 0.000 2.216 140 F HA -0.019 4.507 4.527 -0.002 0.000 0.300 140 F C 2.202 178.109 175.800 0.179 0.000 1.085 140 F CA 0.720 58.742 58.000 0.037 0.000 1.326 140 F CB -0.440 38.450 39.000 -0.184 0.000 1.027 140 F HN 0.187 nan 8.300 nan 0.000 0.497 141 A N -1.189 121.794 122.820 0.272 0.000 2.172 141 A HA -0.178 4.140 4.320 -0.002 0.000 0.216 141 A C 1.763 179.536 177.584 0.315 0.000 1.154 141 A CA 1.454 53.712 52.037 0.368 0.000 0.701 141 A CB -1.322 18.003 19.000 0.542 0.000 0.789 141 A HN 0.658 nan 8.150 nan 0.000 0.465 142 H N -1.884 117.345 119.070 0.266 0.000 2.457 142 H HA 0.021 4.575 4.556 -0.002 0.000 0.294 142 H C 0.415 175.774 175.328 0.051 0.000 1.064 142 H CA 0.186 56.311 56.048 0.128 0.000 1.330 142 H CB 0.072 29.925 29.762 0.152 0.000 1.395 142 H HN 0.412 nan 8.280 nan 0.000 0.541 143 L N 3.822 125.131 121.223 0.144 0.000 2.385 143 L HA 0.175 4.513 4.340 -0.002 0.000 0.281 143 L C -2.171 174.763 176.870 0.106 0.000 1.106 143 L CA -1.959 52.910 54.840 0.050 0.000 0.856 143 L CB 0.467 42.468 42.059 -0.097 0.000 1.186 143 L HN -0.091 nan 8.230 nan 0.000 0.453 144 P HA 0.179 nan 4.420 nan 0.000 0.289 144 P C -1.273 176.081 177.300 0.091 0.000 1.299 144 P CA -0.356 62.822 63.100 0.130 0.000 0.766 144 P CB 0.822 32.544 31.700 0.036 0.000 1.226 145 D N -1.406 118.988 120.400 -0.010 0.000 2.513 145 D HA 0.210 4.849 4.640 -0.002 0.000 0.295 145 D C 0.466 176.758 176.300 -0.013 0.000 1.202 145 D CA -0.338 53.569 54.000 -0.154 0.000 0.849 145 D CB -0.280 40.288 40.800 -0.388 0.000 1.116 145 D HN -0.036 nan 8.370 nan 0.000 0.502 146 S N 1.051 116.754 115.700 0.005 0.000 2.481 146 S HA -0.069 4.399 4.470 -0.002 0.000 0.231 146 S C 1.882 176.500 174.600 0.029 0.000 0.996 146 S CA 0.314 58.539 58.200 0.042 0.000 0.942 146 S CB 0.132 63.347 63.200 0.025 0.000 0.768 146 S HN 0.370 nan 8.310 nan 0.000 0.520 147 K N 0.721 121.119 120.400 -0.003 0.000 2.057 147 K HA 0.009 4.328 4.320 -0.002 0.000 0.206 147 K C 1.815 178.414 176.600 -0.001 0.000 1.050 147 K CA 1.094 57.376 56.287 -0.009 0.000 0.935 147 K CB -0.662 31.820 32.500 -0.029 0.000 0.715 147 K HN 0.492 nan 8.250 nan 0.000 0.439 148 G N 1.981 110.783 108.800 0.004 0.000 2.195 148 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.224 148 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.224 148 G C 0.124 175.025 174.900 0.002 0.000 0.990 148 G CA 0.500 45.615 45.100 0.024 0.000 0.639 148 G HN 0.454 nan 8.290 nan 0.000 0.514 149 D N -0.265 120.117 120.400 -0.031 0.000 2.599 149 D HA 0.233 4.871 4.640 -0.002 0.000 0.249 149 D C 1.206 177.467 176.300 -0.064 0.000 1.313 149 D CA 0.421 54.404 54.000 -0.029 0.000 0.815 149 D CB -0.200 40.591 40.800 -0.016 0.000 1.077 149 D HN 0.272 nan 8.370 nan 0.000 0.492 150 Q N 0.148 119.853 119.800 -0.158 0.000 2.264 150 Q HA -0.293 4.045 4.340 -0.002 0.000 0.207 150 Q C 1.662 177.587 176.000 -0.126 0.000 0.702 150 Q CA 1.522 57.165 55.803 -0.267 0.000 1.411 150 Q CB -2.419 26.255 28.738 -0.107 0.000 1.717 150 Q HN 0.585 nan 8.270 nan 0.000 0.683 151 S N -0.231 115.426 115.700 -0.071 0.000 2.374 151 S HA -0.237 4.232 4.470 -0.002 0.000 0.227 151 S C 1.627 176.234 174.600 0.013 0.000 1.037 151 S CA 1.568 59.758 58.200 -0.017 0.000 1.024 151 S CB -0.249 62.943 63.200 -0.013 0.000 0.861 151 S HN 0.515 nan 8.310 nan 0.000 0.456 152 E N 0.741 120.932 120.200 -0.014 0.000 2.085 152 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 152 E C 2.037 178.751 176.600 0.189 0.000 0.994 152 E CA 1.536 57.969 56.400 0.055 0.000 0.801 152 E CB -0.232 29.476 29.700 0.014 0.000 0.743 152 E HN 0.812 nan 8.360 nan 0.000 0.453 153 H N -0.732 118.365 119.070 0.044 0.000 2.389 153 H HA -0.012 4.543 4.556 -0.002 0.000 0.299 153 H C 2.332 177.741 175.328 0.134 0.000 1.081 153 H CA 0.724 56.862 56.048 0.150 0.000 1.345 153 H CB 0.172 30.017 29.762 0.139 0.000 1.393 153 H HN 0.044 nan 8.280 nan 0.000 0.520 154 R N 0.338 120.939 120.500 0.168 0.000 2.081 154 R HA -0.123 4.215 4.340 -0.002 0.000 0.235 154 R C 2.280 178.600 176.300 0.032 0.000 1.131 154 R CA 1.007 57.137 56.100 0.050 0.000 0.960 154 R CB -0.279 30.033 30.300 0.019 0.000 0.856 154 R HN 0.166 nan 8.270 nan 0.000 0.436 155 L N 0.933 122.197 121.223 0.069 0.000 2.056 155 L HA -0.056 4.283 4.340 -0.002 0.000 0.207 155 L C 2.256 179.179 176.870 0.088 0.000 1.078 155 L CA 1.848 56.725 54.840 0.063 0.000 0.749 155 L CB -0.687 41.416 42.059 0.074 0.000 0.901 155 L HN 0.135 nan 8.230 nan 0.000 0.433 156 A N -0.417 122.504 122.820 0.168 0.000 1.883 156 A HA -0.178 4.140 4.320 -0.002 0.000 0.217 156 A C 2.250 179.863 177.584 0.048 0.000 1.186 156 A CA 2.164 54.343 52.037 0.237 0.000 0.624 156 A CB -0.888 18.367 19.000 0.426 0.000 0.822 156 A HN 0.507 nan 8.150 nan 0.000 0.444 157 L N -0.882 120.300 121.223 -0.070 0.000 2.072 157 L HA -0.129 4.210 4.340 -0.002 0.000 0.205 157 L C 2.596 179.288 176.870 -0.297 0.000 1.079 157 L CA 1.660 56.306 54.840 -0.323 0.000 0.752 157 L CB -0.482 41.299 42.059 -0.463 0.000 0.906 157 L HN 0.484 nan 8.230 nan 0.000 0.436 158 K N 0.482 120.768 120.400 -0.190 0.000 2.074 158 K HA -0.221 4.098 4.320 -0.002 0.000 0.209 158 K C 1.938 178.457 176.600 -0.135 0.000 1.048 158 K CA 1.748 57.933 56.287 -0.170 0.000 0.926 158 K CB 0.006 32.455 32.500 -0.084 0.000 0.713 158 K HN 0.281 nan 8.250 nan 0.000 0.444 159 N N 0.830 119.491 118.700 -0.065 0.000 2.135 159 N HA -0.101 4.638 4.740 -0.002 0.000 0.186 159 N C 1.955 177.440 175.510 -0.042 0.000 1.027 159 N CA 1.343 54.385 53.050 -0.014 0.000 0.849 159 N CB -0.176 38.350 38.487 0.065 0.000 1.002 159 N HN 0.256 nan 8.380 nan 0.000 0.425 160 I N 1.206 121.715 120.570 -0.101 0.000 2.264 160 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 160 I C 2.265 178.276 176.117 -0.177 0.000 1.111 160 I CA 0.929 62.142 61.300 -0.146 0.000 1.382 160 I CB -0.219 37.602 38.000 -0.298 0.000 1.060 160 I HN 0.070 nan 8.210 nan 0.000 0.418 161 A N 0.516 123.150 122.820 -0.310 0.000 1.897 161 A HA -0.147 4.172 4.320 -0.002 0.000 0.215 161 A C 2.170 179.675 177.584 -0.131 0.000 1.181 161 A CA 1.446 53.230 52.037 -0.421 0.000 0.620 161 A CB -0.715 17.652 19.000 -1.055 0.000 0.821 161 A HN 0.482 nan 8.150 nan 0.000 0.443 162 S N -1.785 113.856 115.700 -0.099 0.000 3.054 162 S HA 0.175 4.644 4.470 -0.002 0.000 0.243 162 S C 0.768 175.403 174.600 0.057 0.000 1.013 162 S CA 1.001 59.202 58.200 0.003 0.000 1.119 162 S CB -0.176 63.022 63.200 -0.003 0.000 0.838 162 S HN 0.350 nan 8.310 nan 0.000 0.505 163 M N 0.589 120.233 119.600 0.074 0.000 2.289 163 M HA 0.441 4.919 4.480 -0.002 0.000 0.335 163 M C -0.746 175.690 176.300 0.227 0.000 0.961 163 M CA 0.035 55.420 55.300 0.142 0.000 1.018 163 M CB 1.275 33.914 32.600 0.065 0.000 1.678 163 M HN 0.139 nan 8.290 nan 0.000 0.589 164 V N 2.893 122.918 119.914 0.185 0.000 2.427 164 V HA 0.451 4.569 4.120 -0.002 0.000 0.286 164 V C 0.136 176.336 176.094 0.176 0.000 1.034 164 V CA -0.893 61.533 62.300 0.210 0.000 0.893 164 V CB 1.223 33.178 31.823 0.221 0.000 0.982 164 V HN 0.434 nan 8.190 nan 0.000 0.452 165 R N 4.617 125.210 120.500 0.155 0.000 2.594 165 R HA 0.350 4.688 4.340 -0.002 0.000 0.272 165 R C -2.673 173.674 176.300 0.079 0.000 1.074 165 R CA -1.447 54.712 56.100 0.098 0.000 1.105 165 R CB -0.224 30.116 30.300 0.067 0.000 1.008 165 R HN 0.345 nan 8.270 nan 0.000 0.472 166 P HA -0.044 nan 4.420 nan 0.000 0.264 166 P C 0.416 177.733 177.300 0.028 0.000 1.179 166 P CA 1.635 64.760 63.100 0.041 0.000 0.763 166 P CB 0.573 32.294 31.700 0.034 0.000 0.806 167 G N 1.604 110.409 108.800 0.008 0.000 2.162 167 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.260 167 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.260 167 G C 0.605 175.509 174.900 0.007 0.000 0.976 167 G CA -0.114 44.990 45.100 0.006 0.000 0.655 167 G HN 0.892 nan 8.290 nan 0.000 0.533 168 G N -1.121 107.683 108.800 0.008 0.000 2.477 168 G HA2 0.698 4.657 3.960 -0.002 0.000 0.304 168 G HA3 0.698 4.657 3.960 -0.002 0.000 0.304 168 G C -0.347 174.528 174.900 -0.041 0.000 1.175 168 G CA -0.464 44.644 45.100 0.014 0.000 0.907 168 G HN 0.713 nan 8.290 nan 0.000 0.509 169 L N -0.396 120.791 121.223 -0.059 0.000 2.352 169 L HA 0.808 5.147 4.340 -0.002 0.000 0.269 169 L C -0.775 176.092 176.870 -0.004 0.000 1.034 169 L CA -0.995 53.779 54.840 -0.111 0.000 0.806 169 L CB 1.815 43.725 42.059 -0.247 0.000 1.244 169 L HN 0.388 nan 8.230 nan 0.000 0.447 170 L N 3.823 125.060 121.223 0.024 0.000 2.555 170 L HA 0.484 4.823 4.340 -0.002 0.000 0.264 170 L C -1.501 175.436 176.870 0.112 0.000 0.972 170 L CA -0.227 54.671 54.840 0.095 0.000 0.876 170 L CB 1.672 43.867 42.059 0.227 0.000 1.216 170 L HN 0.248 nan 8.230 nan 0.000 0.415 171 V N 6.498 126.476 119.914 0.106 0.000 2.270 171 V HA 0.439 4.557 4.120 -0.002 0.000 0.263 171 V C 0.150 176.357 176.094 0.187 0.000 1.066 171 V CA -0.236 62.179 62.300 0.192 0.000 0.857 171 V CB 0.857 32.806 31.823 0.210 0.000 1.099 171 V HN 0.697 nan 8.190 nan 0.000 0.476 172 I N 5.257 125.938 120.570 0.184 0.000 2.389 172 I HA 0.538 4.706 4.170 -0.002 0.000 0.288 172 I C -0.614 175.587 176.117 0.139 0.000 0.999 172 I CA -0.251 61.118 61.300 0.115 0.000 1.129 172 I CB 1.434 39.435 38.000 0.002 0.000 1.288 172 I HN 0.741 nan 8.210 nan 0.000 0.444 173 D N 5.751 126.212 120.400 0.101 0.000 2.467 173 D HA 0.541 5.180 4.640 -0.002 0.000 0.245 173 D C -1.223 175.037 176.300 -0.065 0.000 1.038 173 D CA -0.259 53.752 54.000 0.017 0.000 1.038 173 D CB 1.558 42.452 40.800 0.156 0.000 1.278 173 D HN 0.634 nan 8.370 nan 0.000 0.564 174 H N -3.099 115.938 119.070 -0.056 0.000 3.123 174 H HA 0.453 5.007 4.556 -0.002 0.000 0.346 174 H C -0.527 174.660 175.328 -0.234 0.000 1.138 174 H CA -0.898 55.067 56.048 -0.137 0.000 1.273 174 H CB 0.643 30.174 29.762 -0.384 0.000 1.926 174 H HN 0.294 nan 8.280 nan 0.000 0.524 175 R N 0.908 121.215 120.500 -0.321 0.000 2.924 175 R HA -0.002 4.336 4.340 -0.002 0.000 0.272 175 R C -0.054 175.850 176.300 -0.660 0.000 1.012 175 R CA -0.100 55.461 56.100 -0.897 0.000 1.171 175 R CB 0.175 29.783 30.300 -1.154 0.000 1.086 175 R HN 0.663 nan 8.270 nan 0.000 0.489 176 N N 1.140 119.412 118.700 -0.712 0.000 2.448 176 N HA -0.012 4.726 4.740 -0.002 0.000 0.250 176 N C -0.314 175.037 175.510 -0.264 0.000 1.136 176 N CA 0.250 53.079 53.050 -0.368 0.000 0.953 176 N CB 0.200 38.367 38.487 -0.533 0.000 1.251 176 N HN 0.404 nan 8.380 nan 0.000 0.502 177 Y N 1.252 121.608 120.300 0.094 0.000 2.448 177 Y HA 0.056 4.604 4.550 -0.002 0.000 0.289 177 Y C 1.403 177.344 175.900 0.070 0.000 1.114 177 Y CA 0.272 58.396 58.100 0.040 0.000 1.235 177 Y CB 0.063 38.521 38.460 -0.003 0.000 1.045 177 Y HN 0.469 nan 8.280 nan 0.000 0.554 178 D N -0.863 119.692 120.400 0.257 0.000 2.133 178 D HA -0.275 4.364 4.640 -0.002 0.000 0.195 178 D C 1.766 178.165 176.300 0.166 0.000 0.997 178 D CA 1.785 55.903 54.000 0.197 0.000 0.840 178 D CB -0.449 40.482 40.800 0.217 0.000 0.947 178 D HN 0.437 nan 8.370 nan 0.000 0.452 179 Y N 0.627 120.950 120.300 0.040 0.000 2.243 179 Y HA 0.033 4.581 4.550 -0.002 0.000 0.293 179 Y C 1.863 177.750 175.900 -0.021 0.000 1.124 179 Y CA 0.925 59.017 58.100 -0.013 0.000 1.159 179 Y CB -0.091 38.323 38.460 -0.076 0.000 1.008 179 Y HN -0.072 nan 8.280 nan 0.000 0.527 180 I N -0.011 120.604 120.570 0.076 0.000 2.179 180 I HA -0.324 3.845 4.170 -0.002 0.000 0.242 180 I C 2.285 178.357 176.117 -0.074 0.000 1.088 180 I CA 1.297 62.587 61.300 -0.017 0.000 1.357 180 I CB -0.505 37.571 38.000 0.126 0.000 1.051 180 I HN 0.274 nan 8.210 nan 0.000 0.409 181 L N -0.100 121.122 121.223 -0.001 0.000 1.989 181 L HA -0.274 4.065 4.340 -0.002 0.000 0.211 181 L C 2.790 179.608 176.870 -0.087 0.000 1.071 181 L CA 1.659 56.478 54.840 -0.034 0.000 0.749 181 L CB -0.793 41.262 42.059 -0.008 0.000 0.890 181 L HN 0.273 nan 8.230 nan 0.000 0.431 182 S N -0.221 115.413 115.700 -0.110 0.000 2.365 182 S HA -0.238 4.231 4.470 -0.002 0.000 0.221 182 S C 1.994 176.472 174.600 -0.204 0.000 1.037 182 S CA 2.405 60.521 58.200 -0.141 0.000 1.060 182 S CB -0.423 62.693 63.200 -0.140 0.000 0.974 182 S HN 0.646 nan 8.310 nan 0.000 0.427 183 T N -1.880 112.453 114.554 -0.367 0.000 3.113 183 T HA 0.274 4.623 4.350 -0.002 0.000 0.263 183 T C 1.695 176.264 174.700 -0.219 0.000 1.143 183 T CA 1.327 63.214 62.100 -0.356 0.000 1.090 183 T CB -0.734 67.756 68.868 -0.630 0.000 0.922 183 T HN 0.984 nan 8.240 nan 0.000 0.521 184 G N 0.384 109.080 108.800 -0.174 0.000 2.343 184 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.264 184 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.264 184 G C 0.339 175.181 174.900 -0.097 0.000 0.989 184 G CA 0.392 45.426 45.100 -0.111 0.000 0.627 184 G HN 0.755 nan 8.290 nan 0.000 0.549 185 C N 1.303 120.534 119.300 -0.116 0.000 2.351 185 C HA 0.833 5.291 4.460 -0.002 0.000 0.326 185 C C 0.701 175.669 174.990 -0.037 0.000 1.272 185 C CA -0.125 58.850 59.018 -0.072 0.000 1.650 185 C CB 0.989 28.695 27.740 -0.056 0.000 2.257 185 C HN 1.017 nan 8.230 nan 0.000 0.505 186 A N 5.874 128.681 122.820 -0.022 0.000 2.258 186 A HA 0.704 5.023 4.320 -0.002 0.000 0.316 186 A C -2.138 175.441 177.584 -0.008 0.000 1.279 186 A CA -1.019 51.019 52.037 0.001 0.000 0.876 186 A CB 0.105 19.084 19.000 -0.036 0.000 1.170 186 A HN 0.778 nan 8.150 nan 0.000 0.520 187 P HA 0.287 nan 4.420 nan 0.000 0.261 187 P C -2.246 175.053 177.300 -0.001 0.000 1.183 187 P CA -0.029 63.075 63.100 0.005 0.000 0.761 187 P CB -0.111 31.588 31.700 -0.001 0.000 0.785 188 P HA 0.360 nan 4.420 nan 0.000 0.293 188 P C 0.857 178.194 177.300 0.062 0.000 1.300 188 P CA 0.282 63.404 63.100 0.036 0.000 0.792 188 P CB 0.516 32.228 31.700 0.021 0.000 0.925 189 G N 0.855 109.718 108.800 0.105 0.000 2.205 189 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.261 189 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.261 189 G C 0.819 175.761 174.900 0.070 0.000 0.980 189 G CA 0.801 45.961 45.100 0.100 0.000 0.632 189 G HN 1.188 nan 8.290 nan 0.000 0.533 190 K N 0.552 120.982 120.400 0.049 0.000 2.715 190 K HA 0.513 4.832 4.320 -0.002 0.000 0.248 190 K C 0.618 177.247 176.600 0.048 0.000 1.276 190 K CA 0.458 56.755 56.287 0.018 0.000 1.209 190 K CB -0.423 32.063 32.500 -0.024 0.000 1.509 190 K HN 0.565 nan 8.250 nan 0.000 0.261 191 N N 0.513 119.252 118.700 0.064 0.000 2.514 191 N HA 0.516 5.254 4.740 -0.002 0.000 0.299 191 N C 0.795 176.229 175.510 -0.126 0.000 1.292 191 N CA 0.209 53.299 53.050 0.067 0.000 0.963 191 N CB 0.840 39.371 38.487 0.074 0.000 1.124 191 N HN 0.479 nan 8.380 nan 0.000 0.580 192 I N -4.277 116.060 120.570 -0.389 0.000 4.661 192 I HA 0.217 4.386 4.170 -0.002 0.000 0.372 192 I C -0.301 175.524 176.117 -0.487 0.000 1.209 192 I CA -0.388 60.604 61.300 -0.514 0.000 1.313 192 I CB 0.076 37.504 38.000 -0.953 0.000 1.949 192 I HN 0.192 nan 8.210 nan 0.000 0.651 193 Y N 1.353 121.487 120.300 -0.275 0.000 2.763 193 Y HA 0.416 4.965 4.550 -0.002 0.000 0.230 193 Y C 1.699 177.528 175.900 -0.118 0.000 1.030 193 Y CA 0.920 58.829 58.100 -0.317 0.000 1.462 193 Y CB -0.708 37.434 38.460 -0.531 0.000 1.299 193 Y HN 0.073 nan 8.280 nan 0.000 0.491 194 Y N 0.888 121.246 120.300 0.096 0.000 2.304 194 Y HA 0.661 5.210 4.550 -0.002 0.000 0.328 194 Y C 0.447 176.377 175.900 0.049 0.000 1.123 194 Y CA -1.414 56.721 58.100 0.057 0.000 1.218 194 Y CB -0.783 37.686 38.460 0.015 0.000 1.207 194 Y HN 0.171 nan 8.280 nan 0.000 0.495 195 K N 2.378 122.804 120.400 0.044 0.000 2.262 195 K HA 0.577 4.896 4.320 -0.002 0.000 0.288 195 K C 0.458 177.080 176.600 0.036 0.000 1.090 195 K CA 0.082 56.392 56.287 0.040 0.000 0.918 195 K CB -0.577 31.945 32.500 0.037 0.000 1.139 195 K HN 2.195 nan 8.250 nan 0.000 0.462 196 S N 1.441 117.171 115.700 0.051 0.000 2.519 196 S HA 0.417 4.885 4.470 -0.002 0.000 0.310 196 S C 0.822 175.453 174.600 0.052 0.000 1.201 196 S CA 0.282 58.522 58.200 0.065 0.000 1.179 196 S CB -0.843 62.414 63.200 0.095 0.000 1.104 196 S HN 0.965 nan 8.310 nan 0.000 0.527 197 D N 2.507 122.931 120.400 0.041 0.000 2.643 197 D HA 0.519 5.158 4.640 -0.002 0.000 0.244 197 D C -0.160 176.164 176.300 0.039 0.000 1.257 197 D CA -0.256 53.763 54.000 0.032 0.000 0.831 197 D CB -0.055 40.756 40.800 0.018 0.000 1.043 197 D HN 0.541 nan 8.370 nan 0.000 0.488 198 L N -0.662 120.597 121.223 0.061 0.000 2.376 198 L HA 0.636 4.975 4.340 -0.002 0.000 0.258 198 L C -0.243 176.679 176.870 0.087 0.000 1.013 198 L CA -0.503 54.382 54.840 0.075 0.000 0.822 198 L CB 2.398 44.517 42.059 0.101 0.000 1.388 198 L HN -0.070 nan 8.230 nan 0.000 0.413 199 T N 3.407 118.007 114.554 0.077 0.000 2.794 199 T HA 0.482 4.831 4.350 -0.002 0.000 0.296 199 T C -0.755 174.004 174.700 0.099 0.000 0.949 199 T CA -0.196 61.944 62.100 0.066 0.000 1.101 199 T CB 0.056 68.945 68.868 0.034 0.000 0.905 199 T HN 0.441 nan 8.240 nan 0.000 0.516 200 K N 3.110 123.569 120.400 0.098 0.000 2.652 200 K HA 0.289 4.608 4.320 -0.002 0.000 0.249 200 K C -1.750 174.890 176.600 0.067 0.000 0.986 200 K CA -0.916 55.448 56.287 0.129 0.000 0.867 200 K CB 1.648 34.279 32.500 0.218 0.000 1.201 200 K HN 0.380 nan 8.250 nan 0.000 0.450 201 D N 3.359 123.777 120.400 0.030 0.000 2.359 201 D HA 0.304 4.943 4.640 -0.002 0.000 0.230 201 D C -0.214 176.034 176.300 -0.087 0.000 1.118 201 D CA -0.179 53.807 54.000 -0.022 0.000 0.844 201 D CB 0.940 41.723 40.800 -0.027 0.000 1.059 201 D HN 0.339 nan 8.370 nan 0.000 0.493 202 I N 1.727 122.222 120.570 -0.124 0.000 2.321 202 I HA 0.178 4.347 4.170 -0.002 0.000 0.291 202 I C 0.176 176.177 176.117 -0.193 0.000 0.998 202 I CA -0.357 60.791 61.300 -0.254 0.000 1.227 202 I CB 1.400 39.233 38.000 -0.278 0.000 1.368 202 I HN 0.055 nan 8.210 nan 0.000 0.466 203 T N 4.396 118.818 114.554 -0.219 0.000 2.853 203 T HA 0.221 4.569 4.350 -0.002 0.000 0.317 203 T C 0.154 174.765 174.700 -0.149 0.000 1.059 203 T CA -0.450 61.561 62.100 -0.149 0.000 0.954 203 T CB 0.522 69.317 68.868 -0.122 0.000 0.994 203 T HN 0.492 nan 8.240 nan 0.000 0.479 204 T N 3.150 117.634 114.554 -0.116 0.000 2.884 204 T HA 0.330 4.678 4.350 -0.002 0.000 0.298 204 T C 0.294 174.952 174.700 -0.069 0.000 0.998 204 T CA -0.369 61.677 62.100 -0.090 0.000 1.124 204 T CB 0.535 69.360 68.868 -0.071 0.000 0.931 204 T HN 0.387 nan 8.240 nan 0.000 0.531 205 S N 2.429 118.096 115.700 -0.056 0.000 2.774 205 S HA 0.418 4.886 4.470 -0.002 0.000 0.297 205 S C -0.179 174.394 174.600 -0.045 0.000 1.143 205 S CA -0.766 57.404 58.200 -0.049 0.000 1.090 205 S CB 0.874 64.045 63.200 -0.048 0.000 1.019 205 S HN 0.510 nan 8.310 nan 0.000 0.482 206 V N 3.915 123.800 119.914 -0.050 0.000 2.567 206 V HA 0.531 4.650 4.120 -0.002 0.000 0.289 206 V C -0.246 175.818 176.094 -0.050 0.000 1.049 206 V CA -0.752 61.513 62.300 -0.059 0.000 0.969 206 V CB 1.389 33.173 31.823 -0.064 0.000 0.995 206 V HN 0.714 nan 8.190 nan 0.000 0.471 207 L N 4.553 125.747 121.223 -0.048 0.000 2.343 207 L HA 0.631 4.970 4.340 -0.002 0.000 0.278 207 L C 0.024 176.887 176.870 -0.013 0.000 0.996 207 L CA 0.297 55.125 54.840 -0.020 0.000 0.831 207 L CB 1.842 43.909 42.059 0.014 0.000 1.232 207 L HN 0.802 nan 8.230 nan 0.000 0.413 208 T N 3.516 118.054 114.554 -0.027 0.000 2.756 208 T HA 0.513 4.862 4.350 -0.002 0.000 0.290 208 T C -0.321 174.351 174.700 -0.048 0.000 0.985 208 T CA -0.539 61.541 62.100 -0.033 0.000 0.955 208 T CB 1.331 70.176 68.868 -0.038 0.000 0.930 208 T HN 0.248 nan 8.240 nan 0.000 0.451 209 V N 4.864 124.736 119.914 -0.071 0.000 2.311 209 V HA 0.325 4.444 4.120 -0.002 0.000 0.275 209 V C 0.195 176.237 176.094 -0.087 0.000 1.022 209 V CA -0.919 61.308 62.300 -0.120 0.000 0.830 209 V CB -0.044 31.616 31.823 -0.271 0.000 1.012 209 V HN 1.011 nan 8.190 nan 0.000 0.452 210 N N 4.321 122.982 118.700 -0.064 0.000 2.780 210 N HA -0.199 4.540 4.740 -0.002 0.000 0.247 210 N C 0.756 176.246 175.510 -0.033 0.000 1.076 210 N CA 1.008 54.031 53.050 -0.045 0.000 0.688 210 N CB -1.237 37.222 38.487 -0.046 0.000 0.957 210 N HN 0.991 nan 8.380 nan 0.000 0.551 211 N N -1.135 117.546 118.700 -0.032 0.000 2.900 211 N HA -0.255 4.484 4.740 -0.002 0.000 0.240 211 N C -0.342 175.155 175.510 -0.020 0.000 0.953 211 N CA 2.114 55.150 53.050 -0.024 0.000 0.950 211 N CB -0.371 38.106 38.487 -0.017 0.000 1.102 211 N HN 0.712 nan 8.380 nan 0.000 0.593 212 K N 0.423 120.809 120.400 -0.022 0.000 2.293 212 K HA 0.640 4.958 4.320 -0.002 0.000 0.267 212 K C -0.221 176.366 176.600 -0.021 0.000 1.010 212 K CA -0.068 56.212 56.287 -0.011 0.000 0.875 212 K CB 0.738 33.243 32.500 0.008 0.000 1.106 212 K HN 0.254 nan 8.250 nan 0.000 0.450 213 A N 3.336 126.126 122.820 -0.050 0.000 2.598 213 A HA -0.096 4.222 4.320 -0.002 0.000 0.239 213 A C 0.233 177.729 177.584 -0.145 0.000 1.032 213 A CA 0.680 52.650 52.037 -0.110 0.000 0.760 213 A CB -0.076 18.830 19.000 -0.157 0.000 0.946 213 A HN 1.032 nan 8.150 nan 0.000 0.512 214 H N 1.169 120.071 119.070 -0.279 0.000 3.400 214 H HA 0.532 5.086 4.556 -0.002 0.000 0.251 214 H C -0.053 175.061 175.328 -0.356 0.000 1.040 214 H CA 0.714 56.586 56.048 -0.293 0.000 1.175 214 H CB 0.350 30.033 29.762 -0.131 0.000 1.487 214 H HN 0.713 nan 8.280 nan 0.000 0.505 215 M N 0.555 119.961 119.600 -0.324 0.000 2.724 215 M HA 0.356 4.834 4.480 -0.002 0.000 0.280 215 M C -2.208 173.977 176.300 -0.193 0.000 1.090 215 M CA -0.701 54.413 55.300 -0.309 0.000 0.838 215 M CB 1.611 34.081 32.600 -0.217 0.000 1.729 215 M HN -0.148 nan 8.290 nan 0.000 0.530 216 V N 2.197 122.030 119.914 -0.136 0.000 2.577 216 V HA 0.662 4.780 4.120 -0.002 0.000 0.303 216 V C -0.581 175.571 176.094 0.098 0.000 1.042 216 V CA -0.363 61.917 62.300 -0.034 0.000 0.872 216 V CB 2.216 34.009 31.823 -0.051 0.000 0.998 216 V HN 0.921 nan 8.190 nan 0.000 0.423 217 T N 6.297 120.882 114.554 0.052 0.000 2.829 217 T HA 0.700 5.049 4.350 -0.002 0.000 0.280 217 T C -0.644 174.065 174.700 0.015 0.000 0.999 217 T CA -0.397 61.734 62.100 0.053 0.000 0.983 217 T CB 1.194 70.053 68.868 -0.015 0.000 0.968 217 T HN 0.376 nan 8.240 nan 0.000 0.446 218 L N 2.911 124.143 121.223 0.016 0.000 2.325 218 L HA 0.507 4.846 4.340 -0.002 0.000 0.281 218 L C -0.463 176.174 176.870 -0.390 0.000 1.004 218 L CA -0.923 53.779 54.840 -0.229 0.000 0.823 218 L CB 1.590 43.472 42.059 -0.294 0.000 1.236 218 L HN 0.515 nan 8.230 nan 0.000 0.415 219 D N 3.126 123.282 120.400 -0.407 0.000 2.412 219 D HA 0.265 4.903 4.640 -0.002 0.000 0.224 219 D C -0.877 175.168 176.300 -0.426 0.000 1.093 219 D CA -0.192 53.609 54.000 -0.331 0.000 0.850 219 D CB 1.242 41.934 40.800 -0.180 0.000 1.046 219 D HN 0.222 nan 8.370 nan 0.000 0.507 220 Y N 0.953 120.968 120.300 -0.474 0.000 2.336 220 Y HA 0.256 4.804 4.550 -0.002 0.000 0.335 220 Y C 1.148 176.942 175.900 -0.178 0.000 1.046 220 Y CA -0.214 57.664 58.100 -0.371 0.000 1.198 220 Y CB 1.266 39.363 38.460 -0.604 0.000 1.182 220 Y HN 0.008 nan 8.280 nan 0.000 0.502 221 T N 3.475 118.062 114.554 0.055 0.000 2.887 221 T HA 0.702 5.050 4.350 -0.002 0.000 0.288 221 T C -1.198 173.546 174.700 0.073 0.000 1.021 221 T CA -0.690 61.448 62.100 0.063 0.000 1.000 221 T CB 1.878 70.753 68.868 0.012 0.000 1.034 221 T HN 0.495 nan 8.240 nan 0.000 0.467 222 V N 0.515 120.467 119.914 0.064 0.000 3.242 222 V HA 0.864 4.983 4.120 -0.002 0.000 0.298 222 V C -1.077 174.986 176.094 -0.052 0.000 1.352 222 V CA -0.283 62.029 62.300 0.020 0.000 1.052 222 V CB 1.568 33.440 31.823 0.081 0.000 1.101 222 V HN 1.156 nan 8.190 nan 0.000 0.446 236 S N 2.102 117.959 115.700 0.260 0.000 2.593 236 S HA 0.744 5.212 4.470 -0.002 0.000 0.297 236 S C -0.599 174.107 174.600 0.177 0.000 1.112 236 S CA -0.749 57.567 58.200 0.194 0.000 1.043 236 S CB 2.223 65.538 63.200 0.190 0.000 1.054 236 S HN 0.320 nan 8.310 nan 0.000 0.516 237 K N 0.501 121.005 120.400 0.174 0.000 2.533 237 K HA 0.741 5.060 4.320 -0.002 0.000 0.272 237 K C -1.408 175.343 176.600 0.252 0.000 0.985 237 K CA -0.937 55.463 56.287 0.189 0.000 0.876 237 K CB 1.442 33.992 32.500 0.082 0.000 1.452 237 K HN 0.548 nan 8.250 nan 0.000 0.439 238 F N -1.069 118.953 119.950 0.119 0.000 2.640 238 F HA 0.733 5.258 4.527 -0.003 0.000 0.324 238 F C -1.301 174.584 175.800 0.142 0.000 1.077 238 F CA -1.132 56.926 58.000 0.098 0.000 0.965 238 F CB 1.650 40.716 39.000 0.109 0.000 1.351 238 F HN 0.765 nan 8.300 nan 0.000 0.487 239 R N 1.750 122.246 120.500 -0.007 0.000 2.771 239 R HA 0.874 5.212 4.340 -0.002 0.000 0.274 239 R C -2.362 173.964 176.300 0.043 0.000 0.987 239 R CA -0.993 55.054 56.100 -0.088 0.000 0.908 239 R CB 2.156 32.416 30.300 -0.067 0.000 1.213 239 R HN 0.908 nan 8.270 nan 0.000 0.468 240 L N 0.613 121.874 121.223 0.063 0.000 2.350 240 L HA 0.626 4.964 4.340 -0.002 0.000 0.260 240 L C -0.789 176.003 176.870 -0.130 0.000 1.015 240 L CA -0.864 53.969 54.840 -0.012 0.000 0.821 240 L CB 3.017 45.143 42.059 0.112 0.000 1.370 240 L HN 0.806 nan 8.230 nan 0.000 0.416 241 S N -0.007 115.482 115.700 -0.352 0.000 2.536 241 S HA 0.762 5.230 4.470 -0.002 0.000 0.287 241 S C -1.647 172.681 174.600 -0.453 0.000 1.101 241 S CA -0.482 57.561 58.200 -0.261 0.000 0.950 241 S CB 1.626 64.751 63.200 -0.125 0.000 1.056 241 S HN 0.309 nan 8.310 nan 0.000 0.481 242 Y N 0.233 120.572 120.300 0.065 0.000 2.605 242 Y HA 0.522 5.071 4.550 -0.002 0.000 0.343 242 Y C -0.827 175.011 175.900 -0.104 0.000 1.036 242 Y CA -1.207 56.939 58.100 0.076 0.000 1.065 242 Y CB 0.794 39.336 38.460 0.136 0.000 1.288 242 Y HN 0.691 nan 8.280 nan 0.000 0.481 243 Y N 5.016 125.287 120.300 -0.048 0.000 2.341 243 Y HA 0.431 4.979 4.550 -0.002 0.000 0.340 243 Y C -2.489 173.076 175.900 -0.559 0.000 0.997 243 Y CA -3.147 54.794 58.100 -0.265 0.000 1.149 243 Y CB 1.388 39.731 38.460 -0.196 0.000 1.171 243 Y HN 0.245 nan 8.280 nan 0.000 0.494 244 P HA 0.022 nan 4.420 nan 0.000 0.268 244 P C -0.870 176.131 177.300 -0.499 0.000 1.485 244 P CA 0.456 62.843 63.100 -1.187 0.000 1.102 244 P CB 0.010 31.252 31.700 -0.763 0.000 1.501 245 H N 2.074 121.132 119.070 -0.020 0.000 2.646 245 H HA 0.126 4.681 4.556 -0.002 0.000 0.325 245 H C 0.275 175.659 175.328 0.093 0.000 1.075 245 H CA 0.035 56.176 56.048 0.155 0.000 1.421 245 H CB 0.844 30.568 29.762 -0.063 0.000 1.461 245 H HN 0.399 nan 8.280 nan 0.000 0.525 246 C N 5.077 124.528 119.300 0.251 0.000 2.347 246 C HA -0.035 4.424 4.460 -0.002 0.000 0.353 246 C C 2.204 177.300 174.990 0.177 0.000 1.273 246 C CA -0.717 58.415 59.018 0.191 0.000 1.861 246 C CB -0.277 27.562 27.740 0.165 0.000 2.420 246 C HN 0.797 nan 8.230 nan 0.000 0.542 247 L N 4.950 126.245 121.223 0.120 0.000 2.137 247 L HA -0.171 4.167 4.340 -0.002 0.000 0.213 247 L C 2.268 179.204 176.870 0.111 0.000 1.085 247 L CA 2.671 57.531 54.840 0.033 0.000 0.760 247 L CB -0.679 41.022 42.059 -0.597 0.000 0.893 247 L HN 0.803 nan 8.230 nan 0.000 0.434 248 A N -1.666 121.211 122.820 0.096 0.000 1.855 248 A HA -0.183 4.135 4.320 -0.002 0.000 0.215 248 A C 2.505 180.183 177.584 0.157 0.000 1.191 248 A CA 1.759 53.862 52.037 0.109 0.000 0.613 248 A CB -1.140 17.913 19.000 0.088 0.000 0.829 248 A HN 0.515 nan 8.150 nan 0.000 0.442 249 S N -1.845 113.967 115.700 0.186 0.000 2.406 249 S HA -0.095 4.374 4.470 -0.002 0.000 0.228 249 S C 1.719 176.457 174.600 0.231 0.000 1.020 249 S CA 1.245 59.565 58.200 0.200 0.000 0.965 249 S CB -0.524 62.815 63.200 0.230 0.000 0.798 249 S HN 0.470 nan 8.310 nan 0.000 0.488 250 F N 2.319 122.343 119.950 0.123 0.000 2.146 250 F HA -0.017 4.509 4.527 -0.002 0.000 0.298 250 F C 2.412 178.254 175.800 0.070 0.000 1.096 250 F CA 1.855 59.877 58.000 0.037 0.000 1.275 250 F CB -1.000 37.976 39.000 -0.041 0.000 1.008 250 F HN 0.167 nan 8.300 nan 0.000 0.480 251 T N 0.559 115.287 114.554 0.290 0.000 2.622 251 T HA -0.284 4.065 4.350 -0.002 0.000 0.266 251 T C 1.790 176.522 174.700 0.055 0.000 1.047 251 T CA 1.924 64.188 62.100 0.273 0.000 1.159 251 T CB -0.600 68.477 68.868 0.348 0.000 0.863 251 T HN 0.593 nan 8.240 nan 0.000 0.422 252 E N 0.739 120.976 120.200 0.061 0.000 2.267 252 E HA -0.132 4.217 4.350 -0.002 0.000 0.197 252 E C 2.132 178.701 176.600 -0.052 0.000 0.998 252 E CA 0.863 57.276 56.400 0.020 0.000 0.830 252 E CB -0.357 29.368 29.700 0.042 0.000 0.751 252 E HN 0.309 nan 8.360 nan 0.000 0.491 253 L N 0.724 121.873 121.223 -0.122 0.000 2.068 253 L HA -0.029 4.310 4.340 -0.002 0.000 0.204 253 L C 2.439 179.096 176.870 -0.355 0.000 1.076 253 L CA 1.093 55.805 54.840 -0.214 0.000 0.753 253 L CB -0.254 41.662 42.059 -0.238 0.000 0.910 253 L HN 0.183 nan 8.230 nan 0.000 0.439 254 V N -0.793 118.795 119.914 -0.544 0.000 2.626 254 V HA -0.262 3.857 4.120 -0.002 0.000 0.252 254 V C 2.246 178.188 176.094 -0.253 0.000 1.067 254 V CA 1.714 63.682 62.300 -0.553 0.000 1.081 254 V CB -0.163 31.259 31.823 -0.668 0.000 0.686 254 V HN 0.639 nan 8.190 nan 0.000 0.468 255 Q N 0.152 119.855 119.800 -0.162 0.000 2.096 255 Q HA -0.186 4.153 4.340 -0.002 0.000 0.197 255 Q C 2.112 178.126 176.000 0.024 0.000 0.964 255 Q CA 1.715 57.510 55.803 -0.013 0.000 0.838 255 Q CB -0.210 28.511 28.738 -0.028 0.000 0.906 255 Q HN 0.918 nan 8.270 nan 0.000 0.444 256 E N 0.726 120.900 120.200 -0.044 0.000 2.333 256 E HA -0.095 4.253 4.350 -0.002 0.000 0.198 256 E C 1.697 178.255 176.600 -0.070 0.000 1.007 256 E CA 0.833 57.212 56.400 -0.034 0.000 0.845 256 E CB -0.133 29.543 29.700 -0.040 0.000 0.766 256 E HN 0.243 nan 8.360 nan 0.000 0.507 257 A N 0.573 123.296 122.820 -0.162 0.000 2.066 257 A HA -0.007 4.312 4.320 -0.002 0.000 0.218 257 A C 1.495 178.889 177.584 -0.318 0.000 1.157 257 A CA 0.652 52.518 52.037 -0.284 0.000 0.670 257 A CB -0.444 18.277 19.000 -0.465 0.000 0.804 257 A HN 0.280 nan 8.150 nan 0.000 0.453 258 F N -1.227 118.664 119.950 -0.098 0.000 2.656 258 F HA 0.337 4.862 4.527 -0.002 0.000 0.291 258 F C 1.865 177.638 175.800 -0.046 0.000 1.122 258 F CA 0.639 58.597 58.000 -0.070 0.000 1.427 258 F CB 0.174 39.127 39.000 -0.078 0.000 1.125 258 F HN 0.346 nan 8.300 nan 0.000 0.583 259 G N -0.280 108.593 108.800 0.121 0.000 2.140 259 G HA2 0.057 4.016 3.960 -0.002 0.000 0.211 259 G HA3 0.057 4.016 3.960 -0.002 0.000 0.211 259 G C 1.187 176.127 174.900 0.067 0.000 1.013 259 G CA 0.202 45.343 45.100 0.069 0.000 0.705 259 G HN 1.078 nan 8.290 nan 0.000 0.508 260 G N -1.220 107.627 108.800 0.079 0.000 2.363 260 G HA2 0.129 4.088 3.960 -0.002 0.000 0.238 260 G HA3 0.129 4.088 3.960 -0.002 0.000 0.238 260 G C 1.008 175.923 174.900 0.024 0.000 1.062 260 G CA 1.526 46.653 45.100 0.046 0.000 0.629 260 G HN 2.235 nan 8.290 nan 0.000 0.514 261 R N -0.192 120.327 120.500 0.032 0.000 3.572 261 R HA 0.542 4.880 4.340 -0.002 0.000 0.186 261 R C 0.865 177.099 176.300 -0.110 0.000 1.727 261 R CA 1.300 57.394 56.100 -0.011 0.000 1.267 261 R CB -1.551 28.758 30.300 0.016 0.000 1.318 261 R HN 2.143 nan 8.270 nan 0.000 0.718 262 C N -0.941 118.274 119.300 -0.142 0.000 3.171 262 C HA 0.596 5.054 4.460 -0.002 0.000 0.336 262 C C -0.494 174.414 174.990 -0.138 0.000 1.198 262 C CA -0.976 57.870 59.018 -0.287 0.000 1.319 262 C CB 1.847 29.287 27.740 -0.501 0.000 1.682 262 C HN 0.783 nan 8.230 nan 0.000 0.497 263 Q N 2.436 122.160 119.800 -0.126 0.000 2.563 263 Q HA 0.278 4.617 4.340 -0.002 0.000 0.232 263 Q C -0.053 175.976 176.000 0.048 0.000 1.106 263 Q CA -0.077 55.714 55.803 -0.020 0.000 0.913 263 Q CB 0.159 28.889 28.738 -0.012 0.000 1.175 263 Q HN 0.984 nan 8.270 nan 0.000 0.540 264 H N 1.172 120.220 119.070 -0.036 0.000 2.730 264 H HA 0.268 4.823 4.556 -0.002 0.000 0.376 264 H C -0.799 174.541 175.328 0.020 0.000 1.299 264 H CA 0.312 56.360 56.048 -0.000 0.000 1.447 264 H CB 1.064 30.837 29.762 0.019 0.000 1.493 264 H HN 0.558 nan 8.280 nan 0.000 0.619 265 S N 1.399 117.096 115.700 -0.004 0.000 2.675 265 S HA 0.275 4.743 4.470 -0.002 0.000 0.297 265 S C -2.131 172.363 174.600 -0.177 0.000 1.035 265 S CA -0.822 57.315 58.200 -0.105 0.000 0.852 265 S CB 0.711 63.952 63.200 0.068 0.000 1.051 265 S HN 0.395 nan 8.310 nan 0.000 0.451 266 V N 5.084 124.882 119.914 -0.193 0.000 2.577 266 V HA 0.571 4.690 4.120 -0.002 0.000 0.303 266 V C -0.183 175.925 176.094 0.023 0.000 1.042 266 V CA -0.637 61.557 62.300 -0.178 0.000 0.872 266 V CB 1.437 33.023 31.823 -0.394 0.000 0.998 266 V HN 0.870 nan 8.190 nan 0.000 0.423 267 L N 2.968 124.222 121.223 0.052 0.000 2.376 267 L HA 0.943 5.282 4.340 -0.002 0.000 0.267 267 L C 0.703 177.588 176.870 0.024 0.000 1.035 267 L CA -0.616 54.260 54.840 0.059 0.000 0.800 267 L CB 1.456 43.509 42.059 -0.009 0.000 1.290 267 L HN 0.773 nan 8.230 nan 0.000 0.462 268 G N -0.705 108.071 108.800 -0.041 0.000 3.113 268 G HA2 0.455 4.414 3.960 -0.002 0.000 0.301 268 G HA3 0.455 4.414 3.960 -0.002 0.000 0.301 268 G C -0.977 173.758 174.900 -0.276 0.000 1.606 268 G CA -0.206 44.782 45.100 -0.187 0.000 1.060 268 G HN 0.630 nan 8.290 nan 0.000 0.540 269 D N 1.026 121.109 120.400 -0.529 0.000 2.775 269 D HA -0.221 4.418 4.640 -0.002 0.000 0.235 269 D C 1.027 176.800 176.300 -0.879 0.000 1.120 269 D CA 1.668 55.164 54.000 -0.841 0.000 0.708 269 D CB -1.748 38.796 40.800 -0.427 0.000 1.084 269 D HN 0.771 nan 8.370 nan 0.000 0.434 270 F N -3.561 116.071 119.950 -0.530 0.000 2.447 270 F HA -0.316 4.209 4.527 -0.002 0.000 0.601 270 F C 1.161 176.774 175.800 -0.312 0.000 0.503 270 F CA 1.155 58.722 58.000 -0.721 0.000 1.216 270 F CB -1.011 37.668 39.000 -0.535 0.000 1.979 270 F HN 0.026 nan 8.300 nan 0.000 0.259 271 K N 3.771 124.169 120.400 -0.003 0.000 2.174 271 K HA 0.296 4.614 4.320 -0.002 0.000 0.275 271 K C -2.221 174.428 176.600 0.081 0.000 1.015 271 K CA -1.645 54.679 56.287 0.063 0.000 0.933 271 K CB 0.408 32.951 32.500 0.071 0.000 1.025 271 K HN -0.123 nan 8.250 nan 0.000 0.463 272 P HA -0.132 nan 4.420 nan 0.000 0.272 272 P C -1.215 176.187 177.300 0.170 0.000 1.248 272 P CA 0.157 63.328 63.100 0.119 0.000 0.799 272 P CB 0.363 32.118 31.700 0.091 0.000 0.997 273 Y N -0.015 120.297 120.300 0.020 0.000 2.425 273 Y HA 0.502 5.050 4.550 -0.002 0.000 0.344 273 Y C -0.262 175.642 175.900 0.007 0.000 0.969 273 Y CA -1.025 57.096 58.100 0.035 0.000 1.052 273 Y CB 1.778 40.284 38.460 0.077 0.000 1.215 273 Y HN 0.252 nan 8.280 nan 0.000 0.451 274 R N 7.189 127.293 120.500 -0.661 0.000 2.513 274 R HA 0.495 4.833 4.340 -0.002 0.000 0.301 274 R C -3.028 172.815 176.300 -0.761 0.000 0.968 274 R CA -2.109 53.692 56.100 -0.498 0.000 0.872 274 R CB 1.827 31.974 30.300 -0.254 0.000 1.177 274 R HN 0.501 nan 8.270 nan 0.000 0.444 275 P HA 0.002 nan 4.420 nan 0.000 0.267 275 P C 0.217 177.407 177.300 -0.184 0.000 1.201 275 P CA 0.977 63.930 63.100 -0.245 0.000 0.775 275 P CB 0.540 32.203 31.700 -0.061 0.000 0.854 276 G N 0.208 108.961 108.800 -0.078 0.000 2.187 276 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.261 276 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.261 276 G C 0.371 175.232 174.900 -0.065 0.000 1.000 276 G CA 0.319 45.395 45.100 -0.040 0.000 0.718 276 G HN 0.686 nan 8.290 nan 0.000 0.519 277 Q N -0.821 118.895 119.800 -0.140 0.000 2.722 277 Q HA 0.533 4.872 4.340 -0.002 0.000 0.214 277 Q C 1.829 177.826 176.000 -0.005 0.000 1.109 277 Q CA 0.755 56.487 55.803 -0.118 0.000 1.066 277 Q CB 0.370 28.966 28.738 -0.236 0.000 1.290 277 Q HN 0.679 nan 8.270 nan 0.000 0.620 278 A N 1.097 123.936 122.820 0.031 0.000 1.942 278 A HA -0.001 4.318 4.320 -0.002 0.000 0.209 278 A C -0.059 177.599 177.584 0.123 0.000 1.214 278 A CA 0.252 52.328 52.037 0.064 0.000 0.686 278 A CB -0.078 18.953 19.000 0.052 0.000 0.871 278 A HN 0.705 nan 8.150 nan 0.000 0.460 279 Y N 1.044 121.342 120.300 -0.004 0.000 2.336 279 Y HA 0.470 5.019 4.550 -0.002 0.000 0.335 279 Y C -0.403 175.500 175.900 0.004 0.000 1.046 279 Y CA -1.314 56.776 58.100 -0.017 0.000 1.198 279 Y CB 0.893 39.333 38.460 -0.033 0.000 1.182 279 Y HN -0.062 nan 8.280 nan 0.000 0.502 280 V N 10.038 129.671 119.914 -0.467 0.000 2.368 280 V HA 0.247 4.365 4.120 -0.002 0.000 0.266 280 V C -1.963 173.516 176.094 -1.025 0.000 1.045 280 V CA -1.752 60.229 62.300 -0.531 0.000 0.899 280 V CB 0.379 31.979 31.823 -0.372 0.000 1.006 280 V HN 0.752 nan 8.190 nan 0.000 0.470 281 P HA 0.139 nan 4.420 nan 0.000 0.269 281 P C 0.443 177.206 177.300 -0.895 0.000 1.215 281 P CA -0.148 62.364 63.100 -0.979 0.000 0.780 281 P CB 0.693 31.755 31.700 -1.062 0.000 0.898 282 C N 0.221 119.109 119.300 -0.686 0.000 2.518 282 C HA 0.150 4.609 4.460 -0.002 0.000 0.283 282 C C 0.313 174.855 174.990 -0.746 0.000 1.351 282 C CA 0.656 59.327 59.018 -0.579 0.000 1.745 282 C CB -0.842 26.742 27.740 -0.260 0.000 2.107 282 C HN 0.486 nan 8.230 nan 0.000 0.502 283 Y N -1.368 118.500 120.300 -0.720 0.000 2.477 283 Y HA 0.554 5.102 4.550 -0.002 0.000 0.347 283 Y C -0.589 174.868 175.900 -0.739 0.000 0.981 283 Y CA -1.149 56.571 58.100 -0.634 0.000 1.033 283 Y CB 0.683 38.846 38.460 -0.494 0.000 1.245 283 Y HN -0.072 nan 8.280 nan 0.000 0.455 284 F N 3.768 123.510 119.950 -0.346 0.000 2.388 284 F HA 0.515 5.041 4.527 -0.002 0.000 0.358 284 F C -0.189 175.471 175.800 -0.233 0.000 1.122 284 F CA -1.115 56.655 58.000 -0.383 0.000 1.056 284 F CB 0.747 39.481 39.000 -0.443 0.000 1.155 284 F HN 0.209 nan 8.300 nan 0.000 0.461 285 I N 4.261 124.881 120.570 0.085 0.000 2.321 285 I HA 0.253 4.421 4.170 -0.002 0.000 0.291 285 I C -0.214 176.095 176.117 0.320 0.000 0.998 285 I CA -0.514 60.906 61.300 0.200 0.000 1.227 285 I CB 0.867 38.929 38.000 0.104 0.000 1.368 285 I HN 0.497 nan 8.210 nan 0.000 0.466 286 H N 5.851 125.049 119.070 0.213 0.000 2.581 286 H HA 0.390 4.945 4.556 -0.002 0.000 0.308 286 H C -0.438 175.063 175.328 0.289 0.000 1.040 286 H CA -0.823 55.419 56.048 0.323 0.000 1.231 286 H CB 2.014 32.033 29.762 0.428 0.000 1.396 286 H HN 0.461 nan 8.280 nan 0.000 0.467 287 V N 2.551 122.690 119.914 0.375 0.000 2.532 287 V HA 0.629 4.748 4.120 -0.002 0.000 0.295 287 V C -0.736 175.481 176.094 0.205 0.000 1.041 287 V CA -0.739 61.719 62.300 0.263 0.000 0.926 287 V CB 1.416 33.383 31.823 0.240 0.000 0.992 287 V HN 0.416 nan 8.190 nan 0.000 0.457 288 L N 3.840 125.106 121.223 0.072 0.000 2.482 288 L HA 0.586 4.925 4.340 -0.002 0.000 0.263 288 L C -0.228 176.522 176.870 -0.201 0.000 0.957 288 L CA -0.445 54.344 54.840 -0.085 0.000 0.836 288 L CB 2.300 44.226 42.059 -0.222 0.000 1.324 288 L HN 0.661 nan 8.230 nan 0.000 0.406 289 K N 1.899 122.168 120.400 -0.220 0.000 2.240 289 K HA 0.297 4.616 4.320 -0.002 0.000 0.271 289 K C -0.308 176.115 176.600 -0.296 0.000 1.018 289 K CA -0.722 55.447 56.287 -0.198 0.000 0.874 289 K CB 1.317 33.762 32.500 -0.091 0.000 1.098 289 K HN 0.412 nan 8.250 nan 0.000 0.458 290 K N 3.306 123.542 120.400 -0.274 0.000 2.054 290 K HA -0.020 4.298 4.320 -0.002 0.000 0.242 290 K C 0.370 176.897 176.600 -0.121 0.000 1.157 290 K CA 0.089 56.221 56.287 -0.258 0.000 1.079 290 K CB 0.055 32.527 32.500 -0.047 0.000 1.331 290 K HN 0.561 nan 8.250 nan 0.000 0.317 291 T N 1.497 115.971 114.554 -0.133 0.000 2.443 291 T HA -0.154 4.195 4.350 -0.002 0.000 0.248 291 T C 1.135 175.820 174.700 -0.026 0.000 1.247 291 T CA 1.562 63.625 62.100 -0.061 0.000 1.261 291 T CB -0.260 68.575 68.868 -0.056 0.000 0.867 291 T HN 0.734 nan 8.240 nan 0.000 0.394 292 G N 0.000 108.791 108.800 -0.016 0.000 5.446 292 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 292 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 292 G CA 0.000 45.105 45.100 0.009 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925