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 1szk_1_C DATA FIRST_RESID 2 DATA SEQUENCE NSNKELMQRR SQAIPRGVGQ IHPIFADRAE NCRVWDVEGR EYLDFAGGIA DATA SEQUENCE VLNTGHLHPK VVAAVEAQLK KLSHTCFQVL AYEPYLELCE IMNQKVPGDF DATA SEQUENCE AKKTLLVTTG SEAVENAVKI ARAATKRSGT IAFSGAYHGR THYTLALTGK DATA SEQUENCE VNPYSAGMGL MPGHVYRALY PCPLHGISED DAIASIHRIF KNDAAPEDIA DATA SEQUENCE AIVIEPVQGS GGFYASSPAF MQRLRALCDE HGIMLIADEV QSGAGRTGTL DATA SEQUENCE FAMEQMGVAP DLTTFAKSIA GGFPLAGVTG RAEVMDAVAP GGLGGTYAGN DATA SEQUENCE PIACVAALEV LKVFEQENLL QKANDLGQKL KDGLLAIAEK HPEIGDVRGL DATA SEQUENCE GAMIAIELFE DGDHNKPDAK LTAEIVARAR DKGLILLSCG PYYNVLRILV DATA SEQUENCE PLTIEDAQIR QGLEIISQCF DEAKQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.486 175.510 -0.040 0.000 1.280 2 N CA 0.000 53.020 53.050 -0.049 0.000 0.885 2 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 3 S N -0.541 115.118 115.700 -0.069 0.000 2.536 3 S HA 0.461 4.931 4.470 0.000 0.000 0.287 3 S C 0.201 174.753 174.600 -0.080 0.000 1.101 3 S CA -0.554 57.620 58.200 -0.044 0.000 0.950 3 S CB 0.954 64.134 63.200 -0.034 0.000 1.056 3 S HN 0.150 nan 8.310 nan 0.000 0.481 4 N N 3.055 121.750 118.700 -0.009 0.000 2.069 4 N HA -0.131 4.609 4.740 0.000 0.000 0.191 4 N C 1.504 177.009 175.510 -0.009 0.000 1.031 4 N CA 1.277 54.345 53.050 0.031 0.000 0.852 4 N CB -0.451 38.120 38.487 0.140 0.000 1.018 4 N HN 0.612 nan 8.380 nan 0.000 0.423 5 K N 1.531 121.933 120.400 0.003 0.000 2.009 5 K HA -0.148 4.172 4.320 0.000 0.000 0.210 5 K C 1.906 178.482 176.600 -0.039 0.000 1.049 5 K CA 1.475 57.762 56.287 0.001 0.000 0.929 5 K CB -0.411 32.091 32.500 0.004 0.000 0.714 5 K HN 0.187 nan 8.250 nan 0.000 0.440 6 E N -0.301 119.856 120.200 -0.072 0.000 2.110 6 E HA -0.130 4.221 4.350 0.000 0.000 0.193 6 E C 1.856 178.364 176.600 -0.155 0.000 0.988 6 E CA 1.286 57.630 56.400 -0.092 0.000 0.804 6 E CB -0.063 29.583 29.700 -0.090 0.000 0.745 6 E HN 0.319 nan 8.360 nan 0.000 0.458 7 L N -0.245 120.799 121.223 -0.298 0.000 2.109 7 L HA -0.125 4.215 4.340 0.000 0.000 0.207 7 L C 2.416 179.131 176.870 -0.259 0.000 1.086 7 L CA 0.458 54.964 54.840 -0.558 0.000 0.760 7 L CB -0.316 40.828 42.059 -1.525 0.000 0.910 7 L HN 0.281 nan 8.230 nan 0.000 0.437 8 M N -0.437 119.135 119.600 -0.047 0.000 2.213 8 M HA -0.190 4.291 4.480 0.000 0.000 0.263 8 M C 2.201 178.540 176.300 0.065 0.000 1.062 8 M CA 1.671 57.056 55.300 0.142 0.000 1.105 8 M CB -0.912 31.771 32.600 0.138 0.000 1.385 8 M HN 0.355 nan 8.290 nan 0.000 0.417 9 Q N -0.651 119.154 119.800 0.008 0.000 2.123 9 Q HA -0.099 4.241 4.340 0.000 0.000 0.199 9 Q C 2.161 178.165 176.000 0.006 0.000 0.966 9 Q CA 1.001 56.807 55.803 0.005 0.000 0.845 9 Q CB -0.145 28.587 28.738 -0.011 0.000 0.907 9 Q HN 0.499 nan 8.270 nan 0.000 0.439 10 R N 0.512 121.004 120.500 -0.013 0.000 2.092 10 R HA -0.072 4.268 4.340 0.000 0.000 0.231 10 R C 2.357 178.679 176.300 0.035 0.000 1.119 10 R CA 0.969 57.066 56.100 -0.004 0.000 0.970 10 R CB -0.183 30.095 30.300 -0.036 0.000 0.864 10 R HN 0.141 nan 8.270 nan 0.000 0.440 11 R N 0.831 121.377 120.500 0.077 0.000 2.083 11 R HA -0.156 4.184 4.340 0.000 0.000 0.237 11 R C 2.181 178.523 176.300 0.071 0.000 1.137 11 R CA 2.183 58.354 56.100 0.118 0.000 0.951 11 R CB -0.262 30.160 30.300 0.202 0.000 0.851 11 R HN 0.287 nan 8.270 nan 0.000 0.434 12 S N -0.138 115.594 115.700 0.054 0.000 2.442 12 S HA -0.102 4.369 4.470 0.000 0.000 0.236 12 S C 1.604 176.220 174.600 0.026 0.000 1.007 12 S CA 0.749 58.970 58.200 0.035 0.000 0.965 12 S CB 0.071 63.287 63.200 0.026 0.000 0.773 12 S HN 0.362 nan 8.310 nan 0.000 0.504 13 Q N 0.242 120.057 119.800 0.026 0.000 2.402 13 Q HA 0.418 4.758 4.340 0.000 0.000 0.206 13 Q C 1.917 177.930 176.000 0.022 0.000 0.919 13 Q CA 1.063 56.878 55.803 0.019 0.000 0.923 13 Q CB 0.028 28.774 28.738 0.013 0.000 1.048 13 Q HN 0.739 nan 8.270 nan 0.000 0.515 14 A N -0.535 122.303 122.820 0.031 0.000 2.138 14 A HA 0.321 4.641 4.320 0.000 0.000 0.203 14 A C 0.814 178.419 177.584 0.035 0.000 1.286 14 A CA -0.055 52.001 52.037 0.032 0.000 0.929 14 A CB 0.693 19.715 19.000 0.037 0.000 0.975 14 A HN 0.159 nan 8.150 nan 0.000 0.480 15 I N 1.903 122.497 120.570 0.040 0.000 2.530 15 I HA 0.333 4.503 4.170 0.000 0.000 0.297 15 I C -2.298 173.836 176.117 0.028 0.000 1.011 15 I CA -2.514 58.808 61.300 0.036 0.000 1.107 15 I CB 2.137 40.163 38.000 0.045 0.000 1.285 15 I HN 0.064 nan 8.210 nan 0.000 0.436 16 P HA 0.062 nan 4.420 nan 0.000 0.269 16 P C 0.124 177.433 177.300 0.015 0.000 1.209 16 P CA -0.306 62.805 63.100 0.019 0.000 0.776 16 P CB 0.571 32.283 31.700 0.019 0.000 0.876 17 R N 1.635 122.142 120.500 0.010 0.000 2.237 17 R HA -0.053 4.287 4.340 0.000 0.000 0.219 17 R C 1.917 178.218 176.300 0.001 0.000 1.080 17 R CA 1.445 57.547 56.100 0.004 0.000 0.995 17 R CB -1.463 28.836 30.300 -0.001 0.000 0.875 17 R HN 0.508 nan 8.270 nan 0.000 0.462 18 G N 1.493 110.297 108.800 0.007 0.000 2.450 18 G HA2 -0.131 3.829 3.960 0.000 0.000 0.220 18 G HA3 -0.131 3.829 3.960 0.000 0.000 0.220 18 G C 0.577 175.487 174.900 0.017 0.000 1.130 18 G CA 0.462 45.569 45.100 0.011 0.000 0.760 18 G HN 0.172 nan 8.290 nan 0.000 0.557 19 V N 2.214 122.137 119.914 0.015 0.000 2.364 19 V HA 0.438 4.558 4.120 0.000 0.000 0.252 19 V C 1.354 177.446 176.094 -0.003 0.000 1.075 19 V CA -0.506 61.801 62.300 0.012 0.000 1.033 19 V CB 0.034 31.863 31.823 0.009 0.000 1.116 19 V HN 0.282 nan 8.190 nan 0.000 0.488 20 G N 3.818 112.615 108.800 -0.005 0.000 2.690 20 G HA2 0.301 4.261 3.960 0.000 0.000 0.239 20 G HA3 0.301 4.261 3.960 0.000 0.000 0.239 20 G C -0.189 174.686 174.900 -0.043 0.000 1.233 20 G CA -0.088 44.996 45.100 -0.027 0.000 0.847 20 G HN 0.658 nan 8.290 nan 0.000 0.588 21 Q N 0.475 120.239 119.800 -0.060 0.000 2.616 21 Q HA 0.284 4.624 4.340 0.000 0.000 0.250 21 Q C 1.136 177.067 176.000 -0.116 0.000 0.991 21 Q CA -0.650 55.106 55.803 -0.078 0.000 0.707 21 Q CB 0.735 29.440 28.738 -0.055 0.000 1.247 21 Q HN 0.345 nan 8.270 nan 0.000 0.491 22 I N 1.548 122.025 120.570 -0.157 0.000 2.151 22 I HA -0.192 3.978 4.170 0.000 0.000 0.243 22 I C 0.372 176.190 176.117 -0.500 0.000 1.080 22 I CA 1.406 62.517 61.300 -0.315 0.000 1.339 22 I CB -0.487 37.316 38.000 -0.328 0.000 1.039 22 I HN 0.579 nan 8.210 nan 0.000 0.409 23 H N 1.593 120.612 119.070 -0.085 0.000 2.658 23 H HA 0.253 4.809 4.556 0.000 0.000 0.337 23 H C -1.916 173.363 175.328 -0.081 0.000 1.009 23 H CA -1.923 54.072 56.048 -0.088 0.000 1.231 23 H CB 1.665 31.346 29.762 -0.135 0.000 1.508 23 H HN 0.025 nan 8.280 nan 0.000 0.517 24 P HA 0.153 nan 4.420 nan 0.000 0.249 24 P C -0.208 177.172 177.300 0.132 0.000 1.686 24 P CA 0.302 63.452 63.100 0.082 0.000 0.873 24 P CB -0.392 31.355 31.700 0.078 0.000 1.828 25 I N -0.134 120.478 120.570 0.069 0.000 2.569 25 I HA 0.382 4.552 4.170 0.000 0.000 0.296 25 I C -0.160 175.986 176.117 0.048 0.000 1.028 25 I CA -1.168 60.181 61.300 0.081 0.000 1.082 25 I CB 1.682 39.608 38.000 -0.123 0.000 1.264 25 I HN -0.207 nan 8.210 nan 0.000 0.429 26 F N 3.772 123.709 119.950 -0.021 0.000 2.361 26 F HA 0.562 5.089 4.527 0.000 0.000 0.364 26 F C 0.611 176.409 175.800 -0.004 0.000 1.117 26 F CA -0.647 57.347 58.000 -0.010 0.000 1.071 26 F CB 1.538 40.544 39.000 0.009 0.000 1.188 26 F HN 0.424 nan 8.300 nan 0.000 0.464 27 A N 2.810 125.664 122.820 0.056 0.000 2.409 27 A HA 0.241 4.561 4.320 0.000 0.000 0.262 27 A C 0.790 178.434 177.584 0.101 0.000 1.113 27 A CA -0.109 51.957 52.037 0.049 0.000 0.790 27 A CB 0.265 19.244 19.000 -0.036 0.000 1.046 27 A HN 0.849 nan 8.150 nan 0.000 0.496 28 D N 1.292 121.769 120.400 0.128 0.000 2.369 28 D HA 0.083 4.723 4.640 0.000 0.000 0.231 28 D C 0.739 177.093 176.300 0.090 0.000 0.967 28 D CA 0.948 55.016 54.000 0.113 0.000 0.905 28 D CB 0.223 41.093 40.800 0.118 0.000 1.044 28 D HN 0.732 nan 8.370 nan 0.000 0.487 29 R N -0.994 119.587 120.500 0.135 0.000 2.734 29 R HA 0.815 5.155 4.340 0.000 0.000 0.271 29 R C -1.672 174.756 176.300 0.213 0.000 1.021 29 R CA -1.095 55.080 56.100 0.124 0.000 0.893 29 R CB 1.446 31.791 30.300 0.074 0.000 1.244 29 R HN -0.012 nan 8.270 nan 0.000 0.464 30 A N 0.444 123.339 122.820 0.126 0.000 2.602 30 A HA 0.706 5.026 4.320 0.000 0.000 0.290 30 A C -1.628 176.054 177.584 0.164 0.000 1.114 30 A CA -0.666 51.398 52.037 0.045 0.000 0.683 30 A CB 2.341 20.939 19.000 -0.671 0.000 1.281 30 A HN 0.833 nan 8.150 nan 0.000 0.416 31 E N 0.822 121.141 120.200 0.199 0.000 2.428 31 E HA 0.349 4.699 4.350 0.000 0.000 0.307 31 E C 0.160 176.876 176.600 0.194 0.000 0.902 31 E CA 0.227 56.763 56.400 0.227 0.000 0.799 31 E CB 0.693 30.562 29.700 0.283 0.000 1.351 31 E HN 1.027 nan 8.360 nan 0.000 0.392 32 N N 2.100 120.921 118.700 0.202 0.000 2.869 32 N HA -0.349 4.391 4.740 0.000 0.000 0.185 32 N C 0.265 175.887 175.510 0.186 0.000 0.446 32 N CA 2.423 55.562 53.050 0.147 0.000 1.773 32 N CB -1.191 37.339 38.487 0.071 0.000 1.411 32 N HN 0.550 nan 8.380 nan 0.000 0.389 33 C N 1.570 120.942 119.300 0.121 0.000 3.183 33 C HA 0.396 4.856 4.460 0.000 0.000 0.285 33 C C 0.382 175.392 174.990 0.034 0.000 1.313 33 C CA -0.463 58.622 59.018 0.113 0.000 1.711 33 C CB -0.865 26.924 27.740 0.082 0.000 2.135 33 C HN 0.281 nan 8.230 nan 0.000 0.651 34 R N 0.728 121.193 120.500 -0.057 0.000 2.474 34 R HA 0.696 5.036 4.340 0.000 0.000 0.295 34 R C -1.229 174.778 176.300 -0.490 0.000 0.980 34 R CA -0.044 55.839 56.100 -0.363 0.000 0.934 34 R CB 1.613 31.590 30.300 -0.537 0.000 1.101 34 R HN 0.017 nan 8.270 nan 0.000 0.469 35 V N 2.490 122.028 119.914 -0.627 0.000 2.686 35 V HA 0.413 4.533 4.120 0.000 0.000 0.306 35 V C -0.801 175.090 176.094 -0.338 0.000 1.065 35 V CA -1.004 61.078 62.300 -0.364 0.000 0.894 35 V CB 2.122 33.817 31.823 -0.213 0.000 1.004 35 V HN 0.679 nan 8.190 nan 0.000 0.424 36 W N 2.420 123.752 121.300 0.053 0.000 2.573 36 W HA 0.485 5.145 4.660 0.000 0.000 0.326 36 W C -0.275 176.308 176.519 0.107 0.000 1.049 36 W CA -0.571 56.832 57.345 0.097 0.000 1.220 36 W CB 2.324 31.805 29.460 0.035 0.000 1.373 36 W HN 0.816 nan 8.180 nan 0.000 0.507 37 D N -1.113 119.503 120.400 0.360 0.000 2.466 37 D HA 0.203 4.843 4.640 0.000 0.000 0.262 37 D C 1.161 177.589 176.300 0.212 0.000 1.177 37 D CA -0.559 53.597 54.000 0.261 0.000 1.035 37 D CB 0.331 41.299 40.800 0.280 0.000 1.105 37 D HN 0.109 nan 8.370 nan 0.000 0.551 38 V N -2.808 117.209 119.914 0.172 0.000 2.867 38 V HA -0.152 3.968 4.120 0.000 0.000 0.260 38 V C 1.441 177.587 176.094 0.087 0.000 1.099 38 V CA 1.527 63.894 62.300 0.111 0.000 1.122 38 V CB -1.123 30.744 31.823 0.073 0.000 0.708 38 V HN 0.546 nan 8.190 nan 0.000 0.490 39 E N 0.418 120.684 120.200 0.110 0.000 2.276 39 E HA 0.348 4.698 4.350 0.000 0.000 0.193 39 E C 1.862 178.517 176.600 0.092 0.000 0.983 39 E CA 0.728 57.178 56.400 0.083 0.000 0.861 39 E CB 0.500 30.250 29.700 0.083 0.000 0.817 39 E HN 0.767 nan 8.360 nan 0.000 0.485 40 G N 1.722 110.608 108.800 0.144 0.000 2.380 40 G HA2 -0.254 3.706 3.960 0.000 0.000 0.197 40 G HA3 -0.254 3.706 3.960 0.000 0.000 0.197 40 G C 0.383 175.409 174.900 0.210 0.000 1.001 40 G CA -0.086 45.115 45.100 0.169 0.000 0.668 40 G HN 0.195 nan 8.290 nan 0.000 0.483 41 R N 1.683 122.249 120.500 0.110 0.000 2.640 41 R HA 0.375 4.715 4.340 0.000 0.000 0.270 41 R C -0.002 176.201 176.300 -0.162 0.000 1.024 41 R CA 0.544 56.598 56.100 -0.076 0.000 1.085 41 R CB 0.307 30.474 30.300 -0.221 0.000 0.963 41 R HN 0.384 nan 8.270 nan 0.000 0.426 42 E N 3.282 123.253 120.200 -0.381 0.000 2.166 42 E HA 0.207 4.557 4.350 0.000 0.000 0.275 42 E C -1.444 174.757 176.600 -0.665 0.000 0.941 42 E CA -0.717 55.316 56.400 -0.611 0.000 0.784 42 E CB 0.708 30.059 29.700 -0.582 0.000 1.115 42 E HN 0.514 nan 8.360 nan 0.000 0.399 43 Y N 1.884 121.921 120.300 -0.439 0.000 2.598 43 Y HA 0.423 4.973 4.550 0.000 0.000 0.340 43 Y C -0.505 175.213 175.900 -0.303 0.000 1.038 43 Y CA -1.149 56.769 58.100 -0.305 0.000 1.100 43 Y CB 1.163 39.474 38.460 -0.248 0.000 1.281 43 Y HN 0.414 nan 8.280 nan 0.000 0.488 44 L N 2.312 123.510 121.223 -0.041 0.000 2.280 44 L HA 0.425 4.765 4.340 0.000 0.000 0.287 44 L C -0.883 176.019 176.870 0.052 0.000 1.023 44 L CA -0.524 54.296 54.840 -0.033 0.000 0.819 44 L CB 0.610 42.623 42.059 -0.076 0.000 1.212 44 L HN 0.578 nan 8.230 nan 0.000 0.420 45 D N 3.837 124.306 120.400 0.117 0.000 2.352 45 D HA 0.111 4.752 4.640 0.000 0.000 0.245 45 D C 0.041 176.532 176.300 0.319 0.000 1.224 45 D CA 0.191 54.289 54.000 0.163 0.000 0.879 45 D CB 0.312 41.207 40.800 0.159 0.000 1.057 45 D HN 0.403 nan 8.370 nan 0.000 0.491 46 F N 2.229 122.165 119.950 -0.023 0.000 2.641 46 F HA 0.341 4.868 4.527 0.000 0.000 0.302 46 F C 1.585 177.378 175.800 -0.012 0.000 1.098 46 F CA -0.301 57.689 58.000 -0.017 0.000 1.318 46 F CB 0.270 39.257 39.000 -0.021 0.000 1.035 46 F HN 0.513 nan 8.300 nan 0.000 0.551 47 A N -0.923 121.974 122.820 0.128 0.000 2.127 47 A HA 0.456 4.776 4.320 0.000 0.000 0.204 47 A C 1.909 179.507 177.584 0.024 0.000 1.243 47 A CA 0.565 52.642 52.037 0.067 0.000 0.887 47 A CB -0.699 18.344 19.000 0.071 0.000 0.933 47 A HN 0.364 nan 8.150 nan 0.000 0.479 48 G N -0.316 108.490 108.800 0.010 0.000 2.379 48 G HA2 0.119 4.079 3.960 0.000 0.000 0.297 48 G HA3 0.119 4.079 3.960 0.000 0.000 0.297 48 G C 1.456 176.311 174.900 -0.075 0.000 1.004 48 G CA 0.891 45.953 45.100 -0.064 0.000 0.921 48 G HN 2.038 nan 8.290 nan 0.000 0.511 49 G N -0.585 108.196 108.800 -0.031 0.000 2.225 49 G HA2 -0.102 3.858 3.960 0.000 0.000 0.267 49 G HA3 -0.102 3.858 3.960 0.000 0.000 0.267 49 G C 0.714 175.603 174.900 -0.019 0.000 1.024 49 G CA 0.328 45.413 45.100 -0.025 0.000 0.784 49 G HN 2.151 nan 8.290 nan 0.000 0.507 50 I N -3.527 117.039 120.570 -0.006 0.000 6.526 50 I HA -0.149 4.021 4.170 0.000 0.000 0.126 50 I C 1.369 177.489 176.117 0.005 0.000 1.826 50 I CA 0.397 61.698 61.300 0.002 0.000 2.038 50 I CB -1.911 36.081 38.000 -0.013 0.000 3.502 50 I HN 2.157 nan 8.210 nan 0.000 0.169 51 A N 1.702 124.528 122.820 0.009 0.000 2.847 51 A HA -0.209 4.111 4.320 0.000 0.000 0.263 51 A C 1.024 178.605 177.584 -0.005 0.000 1.391 51 A CA 1.344 53.384 52.037 0.005 0.000 0.866 51 A CB -1.745 17.260 19.000 0.009 0.000 1.057 51 A HN 0.874 nan 8.150 nan 0.000 0.673 52 V N -1.271 118.632 119.914 -0.018 0.000 3.307 52 V HA 0.136 4.256 4.120 0.000 0.000 0.253 52 V C 1.308 177.387 176.094 -0.025 0.000 1.149 52 V CA 1.614 63.905 62.300 -0.015 0.000 1.112 52 V CB 0.114 31.922 31.823 -0.025 0.000 0.777 52 V HN 0.577 nan 8.190 nan 0.000 0.464 53 L N 0.893 122.076 121.223 -0.068 0.000 3.096 53 L HA 0.355 4.695 4.340 0.000 0.000 0.247 53 L C 1.210 178.052 176.870 -0.048 0.000 1.321 53 L CA -0.188 54.597 54.840 -0.092 0.000 1.044 53 L CB -0.207 41.692 42.059 -0.266 0.000 1.434 53 L HN 0.147 nan 8.230 nan 0.000 0.533 54 N N 0.475 119.180 118.700 0.008 0.000 2.430 54 N HA -0.126 4.614 4.740 0.000 0.000 0.186 54 N C 1.652 177.143 175.510 -0.031 0.000 1.032 54 N CA 1.697 54.760 53.050 0.021 0.000 0.893 54 N CB 0.065 38.636 38.487 0.140 0.000 0.957 54 N HN 0.491 nan 8.380 nan 0.000 0.442 55 T N -2.935 111.619 114.554 -0.000 0.000 3.145 55 T HA 0.463 4.813 4.350 0.000 0.000 0.255 55 T C 0.815 175.567 174.700 0.086 0.000 1.039 55 T CA 0.025 62.121 62.100 -0.006 0.000 0.928 55 T CB 0.244 69.107 68.868 -0.008 0.000 1.029 55 T HN 0.290 nan 8.240 nan 0.000 0.554 56 G N 1.357 110.170 108.800 0.022 0.000 2.787 56 G HA2 -0.157 3.803 3.960 0.000 0.000 0.685 56 G HA3 -0.157 3.803 3.960 0.000 0.000 0.685 56 G C -0.755 174.175 174.900 0.050 0.000 1.437 56 G CA -0.958 44.159 45.100 0.028 0.000 0.872 56 G HN 0.587 nan 8.290 nan 0.000 0.566 57 H N 0.670 119.783 119.070 0.071 0.000 2.964 57 H HA 0.158 4.714 4.556 0.000 0.000 0.328 57 H C 1.649 177.041 175.328 0.108 0.000 1.030 57 H CA 1.060 57.155 56.048 0.078 0.000 1.445 57 H CB 0.327 30.129 29.762 0.067 0.000 1.449 57 H HN 0.713 nan 8.280 nan 0.000 0.581 58 L N 3.214 124.591 121.223 0.255 0.000 3.965 58 L HA -0.265 4.075 4.340 0.000 0.000 0.476 58 L C 0.805 177.806 176.870 0.217 0.000 1.201 58 L CA 0.360 55.344 54.840 0.240 0.000 0.710 58 L CB -1.387 40.787 42.059 0.191 0.000 1.509 58 L HN 0.660 nan 8.230 nan 0.000 0.815 59 H N 3.883 123.031 119.070 0.130 0.000 3.004 59 H HA 0.044 4.600 4.556 0.000 0.000 0.316 59 H C -1.183 174.188 175.328 0.072 0.000 1.014 59 H CA -1.103 54.993 56.048 0.081 0.000 1.454 59 H CB 1.187 30.980 29.762 0.052 0.000 1.472 59 H HN 0.159 nan 8.280 nan 0.000 0.571 60 P HA -0.266 nan 4.420 nan 0.000 0.217 60 P C 1.241 178.671 177.300 0.217 0.000 1.162 60 P CA 1.479 64.640 63.100 0.102 0.000 0.901 60 P CB 0.449 32.127 31.700 -0.036 0.000 0.793 61 K N -0.414 120.226 120.400 0.401 0.000 2.057 61 K HA -0.041 4.279 4.320 0.000 0.000 0.207 61 K C 2.279 178.932 176.600 0.088 0.000 1.049 61 K CA 0.805 57.206 56.287 0.191 0.000 0.931 61 K CB -1.178 31.401 32.500 0.131 0.000 0.714 61 K HN 0.120 nan 8.250 nan 0.000 0.440 62 V N 1.172 121.144 119.914 0.096 0.000 2.358 62 V HA -0.190 3.930 4.120 0.000 0.000 0.246 62 V C 2.505 178.599 176.094 -0.000 0.000 1.047 62 V CA 1.290 63.590 62.300 0.000 0.000 1.035 62 V CB -0.408 31.428 31.823 0.022 0.000 0.658 62 V HN -0.038 nan 8.190 nan 0.000 0.452 63 V N 0.510 120.483 119.914 0.098 0.000 2.332 63 V HA -0.283 3.837 4.120 0.000 0.000 0.248 63 V C 2.716 178.835 176.094 0.042 0.000 1.055 63 V CA 2.069 64.426 62.300 0.095 0.000 1.038 63 V CB -1.241 30.664 31.823 0.136 0.000 0.651 63 V HN 0.562 nan 8.190 nan 0.000 0.450 64 A N 0.024 122.870 122.820 0.042 0.000 1.902 64 A HA -0.109 4.211 4.320 0.000 0.000 0.217 64 A C 2.454 180.036 177.584 -0.004 0.000 1.181 64 A CA 2.108 54.159 52.037 0.024 0.000 0.623 64 A CB -0.813 18.206 19.000 0.030 0.000 0.818 64 A HN 0.574 nan 8.150 nan 0.000 0.443 65 A N -0.504 122.301 122.820 -0.025 0.000 1.883 65 A HA -0.048 4.272 4.320 0.000 0.000 0.217 65 A C 2.251 179.789 177.584 -0.077 0.000 1.186 65 A CA 1.923 53.929 52.037 -0.051 0.000 0.624 65 A CB -1.083 17.873 19.000 -0.073 0.000 0.822 65 A HN 0.412 nan 8.150 nan 0.000 0.444 66 V N 0.282 120.120 119.914 -0.126 0.000 2.287 66 V HA -0.308 3.812 4.120 0.000 0.000 0.248 66 V C 2.445 178.508 176.094 -0.051 0.000 1.053 66 V CA 2.402 64.611 62.300 -0.152 0.000 1.027 66 V CB -0.953 30.730 31.823 -0.233 0.000 0.646 66 V HN 0.654 nan 8.190 nan 0.000 0.447 67 E N 0.202 120.394 120.200 -0.014 0.000 2.085 67 E HA -0.247 4.103 4.350 0.000 0.000 0.194 67 E C 2.324 178.925 176.600 0.002 0.000 0.994 67 E CA 1.384 57.790 56.400 0.010 0.000 0.801 67 E CB -0.359 29.354 29.700 0.022 0.000 0.743 67 E HN 0.624 nan 8.360 nan 0.000 0.453 68 A N 1.312 124.128 122.820 -0.007 0.000 1.858 68 A HA -0.280 4.040 4.320 0.000 0.000 0.216 68 A C 2.182 179.761 177.584 -0.008 0.000 1.190 68 A CA 1.856 53.890 52.037 -0.005 0.000 0.617 68 A CB -0.548 18.449 19.000 -0.006 0.000 0.827 68 A HN 0.140 nan 8.150 nan 0.000 0.443 69 Q N -0.751 119.037 119.800 -0.020 0.000 2.124 69 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 69 Q C 1.747 177.737 176.000 -0.016 0.000 0.977 69 Q CA 1.483 57.272 55.803 -0.023 0.000 0.850 69 Q CB -0.548 28.165 28.738 -0.042 0.000 0.901 69 Q HN 0.475 nan 8.270 nan 0.000 0.429 70 L N 0.373 121.590 121.223 -0.009 0.000 2.261 70 L HA -0.124 4.217 4.340 0.000 0.000 0.216 70 L C 1.336 178.211 176.870 0.009 0.000 1.114 70 L CA 1.792 56.636 54.840 0.006 0.000 0.777 70 L CB -0.207 41.864 42.059 0.019 0.000 0.910 70 L HN 0.147 nan 8.230 nan 0.000 0.440 71 K N -1.296 119.108 120.400 0.006 0.000 2.361 71 K HA -0.021 4.299 4.320 0.000 0.000 0.196 71 K C 1.746 178.350 176.600 0.007 0.000 1.039 71 K CA 0.537 56.829 56.287 0.009 0.000 1.001 71 K CB 0.239 32.744 32.500 0.009 0.000 0.795 71 K HN 0.345 nan 8.250 nan 0.000 0.495 72 K N 0.342 120.744 120.400 0.002 0.000 2.102 72 K HA 0.104 4.424 4.320 0.000 0.000 0.206 72 K C 0.231 176.830 176.600 -0.003 0.000 1.031 72 K CA 0.595 56.883 56.287 0.001 0.000 0.962 72 K CB 0.150 32.650 32.500 -0.000 0.000 0.811 72 K HN -0.029 nan 8.250 nan 0.000 0.453 73 L N -3.448 117.765 121.223 -0.016 0.000 2.789 73 L HA 0.274 4.614 4.340 0.000 0.000 0.258 73 L C -0.095 176.751 176.870 -0.041 0.000 0.966 73 L CA -0.589 54.237 54.840 -0.023 0.000 0.916 73 L CB 1.627 43.662 42.059 -0.039 0.000 1.475 73 L HN 0.035 nan 8.230 nan 0.000 0.418 74 S N -1.260 114.435 115.700 -0.009 0.000 2.554 74 S HA 0.436 4.906 4.470 0.000 0.000 0.227 74 S C 0.130 174.770 174.600 0.067 0.000 1.050 74 S CA 0.804 59.010 58.200 0.011 0.000 0.927 74 S CB -0.391 62.837 63.200 0.045 0.000 0.859 74 S HN 1.254 nan 8.310 nan 0.000 0.494 75 H N -0.083 118.961 119.070 -0.042 0.000 3.140 75 H HA 0.478 5.034 4.556 0.000 0.000 0.336 75 H C -0.017 175.345 175.328 0.057 0.000 1.142 75 H CA 0.338 56.397 56.048 0.019 0.000 1.308 75 H CB 1.440 31.273 29.762 0.118 0.000 1.970 75 H HN 0.066 nan 8.280 nan 0.000 0.521 76 T N 0.537 114.695 114.554 -0.661 0.000 3.074 76 T HA 0.127 4.477 4.350 0.000 0.000 0.258 76 T C 0.243 174.692 174.700 -0.419 0.000 0.891 76 T CA 0.422 62.300 62.100 -0.369 0.000 0.867 76 T CB -0.586 68.268 68.868 -0.024 0.000 1.261 76 T HN 1.205 nan 8.240 nan 0.000 0.537 77 C N 1.800 120.813 119.300 -0.478 0.000 2.485 77 C HA -0.166 4.294 4.460 0.000 0.000 0.285 77 C C 1.067 176.141 174.990 0.141 0.000 0.796 77 C CA -0.522 58.498 59.018 0.003 0.000 2.852 77 C CB -2.763 25.014 27.740 0.061 0.000 1.629 77 C HN 0.636 nan 8.230 nan 0.000 0.379 78 F N 3.617 123.615 119.950 0.080 0.000 2.063 78 F HA -0.268 4.259 4.527 0.000 0.000 0.298 78 F C 2.303 177.975 175.800 -0.214 0.000 1.105 78 F CA 2.729 60.585 58.000 -0.240 0.000 1.215 78 F CB -0.098 38.627 39.000 -0.458 0.000 0.972 78 F HN 0.859 nan 8.300 nan 0.000 0.483 79 Q N -0.898 118.925 119.800 0.038 0.000 2.443 79 Q HA -0.123 4.217 4.340 0.000 0.000 0.213 79 Q C 1.762 177.691 176.000 -0.118 0.000 0.982 79 Q CA 1.628 57.401 55.803 -0.050 0.000 0.894 79 Q CB -0.669 28.099 28.738 0.049 0.000 0.947 79 Q HN 0.448 nan 8.270 nan 0.000 0.480 80 V N -0.104 119.743 119.914 -0.112 0.000 2.599 80 V HA 0.109 4.229 4.120 0.000 0.000 0.237 80 V C 0.343 176.348 176.094 -0.148 0.000 1.081 80 V CA 0.426 62.668 62.300 -0.096 0.000 1.107 80 V CB 0.411 32.210 31.823 -0.040 0.000 0.808 80 V HN 0.223 nan 8.190 nan 0.000 0.486 81 L N 0.554 121.679 121.223 -0.162 0.000 2.406 81 L HA 0.783 5.123 4.340 0.000 0.000 0.270 81 L C 0.013 176.719 176.870 -0.274 0.000 0.982 81 L CA -0.238 54.502 54.840 -0.166 0.000 0.843 81 L CB 1.010 43.036 42.059 -0.054 0.000 1.225 81 L HN 0.178 nan 8.230 nan 0.000 0.412 82 A N 3.762 126.262 122.820 -0.533 0.000 2.280 82 A HA 0.709 5.029 4.320 0.000 0.000 0.268 82 A C -1.272 176.143 177.584 -0.282 0.000 1.111 82 A CA 0.104 51.577 52.037 -0.940 0.000 0.814 82 A CB 0.353 18.631 19.000 -1.205 0.000 1.093 82 A HN 0.728 nan 8.150 nan 0.000 0.498 83 Y N -3.605 116.710 120.300 0.025 0.000 2.558 83 Y HA 0.550 5.100 4.550 0.000 0.000 0.333 83 Y C 0.383 176.420 175.900 0.229 0.000 1.125 83 Y CA -0.592 57.584 58.100 0.126 0.000 1.039 83 Y CB 1.003 39.549 38.460 0.143 0.000 1.331 83 Y HN 0.755 nan 8.280 nan 0.000 0.456 84 E N 1.697 122.074 120.200 0.294 0.000 2.085 84 E HA -0.096 4.254 4.350 0.000 0.000 0.194 84 E C -1.055 175.698 176.600 0.254 0.000 0.994 84 E CA 2.089 58.622 56.400 0.222 0.000 0.801 84 E CB -0.796 28.992 29.700 0.146 0.000 0.743 84 E HN 0.675 nan 8.360 nan 0.000 0.453 85 P HA -0.179 nan 4.420 nan 0.000 0.216 85 P C 0.692 178.157 177.300 0.275 0.000 1.150 85 P CA 1.192 64.442 63.100 0.249 0.000 0.837 85 P CB -0.186 31.652 31.700 0.230 0.000 0.786 86 Y N 0.075 120.500 120.300 0.208 0.000 2.133 86 Y HA -0.192 4.358 4.550 0.000 0.000 0.287 86 Y C 2.160 178.015 175.900 -0.075 0.000 1.134 86 Y CA 0.605 58.695 58.100 -0.016 0.000 1.133 86 Y CB -0.695 37.552 38.460 -0.354 0.000 0.987 86 Y HN -0.204 nan 8.280 nan 0.000 0.502 87 L N 1.247 122.674 121.223 0.340 0.000 2.012 87 L HA -0.236 4.104 4.340 0.000 0.000 0.210 87 L C 2.239 179.201 176.870 0.153 0.000 1.073 87 L CA 2.416 57.395 54.840 0.231 0.000 0.748 87 L CB -1.129 41.044 42.059 0.189 0.000 0.891 87 L HN 0.432 nan 8.230 nan 0.000 0.431 88 E N -0.864 119.416 120.200 0.133 0.000 2.051 88 E HA -0.273 4.077 4.350 0.000 0.000 0.192 88 E C 2.220 178.850 176.600 0.049 0.000 0.991 88 E CA 1.578 58.026 56.400 0.080 0.000 0.799 88 E CB -0.294 29.449 29.700 0.073 0.000 0.748 88 E HN 0.458 nan 8.360 nan 0.000 0.449 89 L N 0.791 122.039 121.223 0.041 0.000 2.042 89 L HA -0.192 4.148 4.340 0.000 0.000 0.210 89 L C 2.303 179.167 176.870 -0.011 0.000 1.076 89 L CA 1.682 56.517 54.840 -0.009 0.000 0.749 89 L CB -0.718 41.320 42.059 -0.034 0.000 0.893 89 L HN 0.320 nan 8.230 nan 0.000 0.432 90 C N -0.155 119.160 119.300 0.024 0.000 2.429 90 C HA -0.151 4.309 4.460 0.000 0.000 0.277 90 C C 2.542 177.553 174.990 0.035 0.000 1.262 90 C CA 1.011 60.056 59.018 0.046 0.000 1.733 90 C CB -0.996 26.803 27.740 0.099 0.000 2.010 90 C HN 0.602 nan 8.230 nan 0.000 0.483 91 E N 0.708 120.930 120.200 0.037 0.000 2.051 91 E HA -0.172 4.178 4.350 0.000 0.000 0.192 91 E C 1.981 178.579 176.600 -0.003 0.000 0.991 91 E CA 1.238 57.651 56.400 0.023 0.000 0.799 91 E CB -0.198 29.520 29.700 0.029 0.000 0.748 91 E HN 0.639 nan 8.360 nan 0.000 0.449 92 I N 0.745 121.306 120.570 -0.014 0.000 2.179 92 I HA -0.277 3.893 4.170 0.000 0.000 0.242 92 I C 2.405 178.486 176.117 -0.060 0.000 1.088 92 I CA 0.805 62.082 61.300 -0.038 0.000 1.357 92 I CB -0.216 37.755 38.000 -0.048 0.000 1.051 92 I HN 0.183 nan 8.210 nan 0.000 0.409 93 M N 0.143 119.697 119.600 -0.077 0.000 2.149 93 M HA -0.213 4.268 4.480 0.000 0.000 0.261 93 M C 1.889 178.144 176.300 -0.075 0.000 1.064 93 M CA 1.716 56.951 55.300 -0.110 0.000 1.102 93 M CB -1.809 30.702 32.600 -0.149 0.000 1.369 93 M HN 0.325 nan 8.290 nan 0.000 0.408 94 N N -0.376 118.302 118.700 -0.036 0.000 2.149 94 N HA -0.201 4.540 4.740 0.000 0.000 0.188 94 N C 1.724 177.192 175.510 -0.071 0.000 1.019 94 N CA 0.976 54.006 53.050 -0.034 0.000 0.857 94 N CB 0.083 38.569 38.487 -0.003 0.000 0.997 94 N HN 0.379 nan 8.380 nan 0.000 0.426 95 Q N 0.507 120.269 119.800 -0.065 0.000 2.204 95 Q HA 0.062 4.402 4.340 0.000 0.000 0.198 95 Q C 1.691 177.640 176.000 -0.086 0.000 0.946 95 Q CA 0.790 56.548 55.803 -0.074 0.000 0.859 95 Q CB 0.099 28.807 28.738 -0.049 0.000 0.946 95 Q HN 0.259 nan 8.270 nan 0.000 0.474 96 K N 0.458 120.815 120.400 -0.071 0.000 2.155 96 K HA 0.042 4.362 4.320 0.000 0.000 0.203 96 K C 0.685 177.252 176.600 -0.056 0.000 1.052 96 K CA 0.205 56.471 56.287 -0.035 0.000 0.948 96 K CB -0.117 32.383 32.500 -0.001 0.000 0.728 96 K HN 0.033 nan 8.250 nan 0.000 0.448 97 V N 5.253 125.042 119.914 -0.209 0.000 2.572 97 V HA 0.040 4.160 4.120 0.000 0.000 0.291 97 V C -2.026 173.861 176.094 -0.345 0.000 1.039 97 V CA -1.518 60.489 62.300 -0.488 0.000 1.055 97 V CB 0.764 32.278 31.823 -0.516 0.000 0.969 97 V HN 0.149 nan 8.190 nan 0.000 0.482 98 P HA 0.197 nan 4.420 nan 0.000 0.264 98 P C 0.130 177.236 177.300 -0.322 0.000 1.179 98 P CA 0.557 63.518 63.100 -0.230 0.000 0.763 98 P CB 0.583 32.200 31.700 -0.138 0.000 0.806 99 G N 1.673 110.225 108.800 -0.413 0.000 2.897 99 G HA2 -0.010 3.950 3.960 0.000 0.000 0.392 99 G HA3 -0.010 3.950 3.960 0.000 0.000 0.392 99 G C -0.909 173.359 174.900 -1.052 0.000 1.263 99 G CA -0.748 43.819 45.100 -0.887 0.000 1.185 99 G HN 0.598 nan 8.290 nan 0.000 0.573 100 D N 1.614 121.647 120.400 -0.612 0.000 2.608 100 D HA 0.545 5.185 4.640 0.000 0.000 0.224 100 D C 0.263 176.471 176.300 -0.154 0.000 1.123 100 D CA 0.246 54.064 54.000 -0.303 0.000 1.030 100 D CB -0.751 39.998 40.800 -0.086 0.000 1.093 100 D HN 0.734 nan 8.370 nan 0.000 0.497 101 F N -0.789 119.149 119.950 -0.020 0.000 2.799 101 F HA 0.570 5.098 4.527 0.000 0.000 0.316 101 F C -0.843 174.947 175.800 -0.017 0.000 1.155 101 F CA -1.986 56.004 58.000 -0.017 0.000 0.916 101 F CB -0.011 38.978 39.000 -0.017 0.000 1.294 101 F HN -0.031 nan 8.300 nan 0.000 0.447 102 A N 1.894 124.882 122.820 0.279 0.000 2.540 102 A HA 0.529 4.850 4.320 0.000 0.000 0.239 102 A C -0.276 177.450 177.584 0.238 0.000 1.061 102 A CA -0.001 52.140 52.037 0.173 0.000 0.758 102 A CB -0.079 18.989 19.000 0.113 0.000 0.991 102 A HN 0.695 nan 8.150 nan 0.000 0.502 103 K N 1.483 121.959 120.400 0.126 0.000 2.480 103 K HA 0.617 4.938 4.320 0.000 0.000 0.258 103 K C -1.148 175.496 176.600 0.073 0.000 0.990 103 K CA -0.853 55.507 56.287 0.121 0.000 0.857 103 K CB 2.545 35.089 32.500 0.073 0.000 1.384 103 K HN 0.679 nan 8.250 nan 0.000 0.446 104 K N 0.742 121.185 120.400 0.071 0.000 2.469 104 K HA 0.467 4.787 4.320 0.000 0.000 0.254 104 K C -1.208 175.432 176.600 0.067 0.000 0.939 104 K CA -0.718 55.606 56.287 0.062 0.000 0.812 104 K CB 2.524 35.057 32.500 0.055 0.000 1.301 104 K HN 0.485 nan 8.250 nan 0.000 0.433 105 T N 1.716 116.316 114.554 0.076 0.000 2.887 105 T HA 0.466 4.816 4.350 0.000 0.000 0.288 105 T C -1.456 173.292 174.700 0.080 0.000 1.021 105 T CA -0.690 61.463 62.100 0.088 0.000 1.000 105 T CB 1.253 70.195 68.868 0.124 0.000 1.034 105 T HN 0.341 nan 8.240 nan 0.000 0.467 106 L N 3.255 124.501 121.223 0.040 0.000 2.346 106 L HA 0.705 5.045 4.340 0.000 0.000 0.276 106 L C -1.670 175.149 176.870 -0.085 0.000 1.006 106 L CA -0.643 54.211 54.840 0.024 0.000 0.817 106 L CB 1.043 43.107 42.059 0.008 0.000 1.272 106 L HN 0.592 nan 8.230 nan 0.000 0.421 107 L N 6.159 127.286 121.223 -0.161 0.000 2.313 107 L HA 0.699 5.039 4.340 0.000 0.000 0.283 107 L C 0.162 176.944 176.870 -0.145 0.000 1.013 107 L CA -0.787 53.859 54.840 -0.324 0.000 0.816 107 L CB 1.610 43.150 42.059 -0.864 0.000 1.236 107 L HN 0.684 nan 8.230 nan 0.000 0.419 108 V N -0.045 119.799 119.914 -0.117 0.000 4.198 108 V HA 0.574 4.694 4.120 0.000 0.000 0.288 108 V C 0.477 176.576 176.094 0.009 0.000 1.363 108 V CA -0.108 62.178 62.300 -0.023 0.000 0.908 108 V CB 1.441 33.241 31.823 -0.039 0.000 1.293 108 V HN 0.701 nan 8.190 nan 0.000 0.463 109 T N 0.476 115.058 114.554 0.046 0.000 3.019 109 T HA 0.270 4.620 4.350 0.000 0.000 0.247 109 T C 0.634 175.364 174.700 0.051 0.000 0.992 109 T CA 0.911 63.057 62.100 0.076 0.000 1.036 109 T CB 0.097 69.052 68.868 0.146 0.000 1.063 109 T HN 1.089 nan 8.240 nan 0.000 0.476 110 T N -1.127 113.449 114.554 0.037 0.000 2.916 110 T HA 0.624 4.975 4.350 0.000 0.000 0.292 110 T C 1.518 176.224 174.700 0.010 0.000 1.055 110 T CA -0.114 62.005 62.100 0.032 0.000 1.009 110 T CB 1.684 70.580 68.868 0.047 0.000 1.118 110 T HN 0.026 nan 8.240 nan 0.000 0.497 111 G N 0.834 109.649 108.800 0.026 0.000 2.450 111 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 111 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 111 G C 1.529 176.443 174.900 0.024 0.000 1.130 111 G CA 0.995 46.111 45.100 0.027 0.000 0.760 111 G HN 0.704 nan 8.290 nan 0.000 0.557 112 S N 0.450 116.166 115.700 0.026 0.000 2.355 112 S HA -0.076 4.394 4.470 0.000 0.000 0.222 112 S C 2.174 176.782 174.600 0.012 0.000 1.031 112 S CA 1.341 59.549 58.200 0.014 0.000 0.993 112 S CB -0.221 62.986 63.200 0.011 0.000 0.859 112 S HN 0.597 nan 8.310 nan 0.000 0.453 113 E N 1.368 121.574 120.200 0.010 0.000 2.110 113 E HA -0.126 4.224 4.350 0.000 0.000 0.193 113 E C 2.373 178.956 176.600 -0.027 0.000 0.988 113 E CA 0.963 57.364 56.400 0.001 0.000 0.804 113 E CB -0.286 29.420 29.700 0.010 0.000 0.745 113 E HN 0.495 nan 8.360 nan 0.000 0.458 114 A N 1.251 124.041 122.820 -0.051 0.000 1.841 114 A HA -0.193 4.128 4.320 0.000 0.000 0.216 114 A C 2.581 180.129 177.584 -0.060 0.000 1.199 114 A CA 1.686 53.665 52.037 -0.097 0.000 0.621 114 A CB -0.983 17.932 19.000 -0.142 0.000 0.835 114 A HN 0.126 nan 8.150 nan 0.000 0.445 115 V N 0.427 120.328 119.914 -0.022 0.000 2.332 115 V HA -0.274 3.847 4.120 0.000 0.000 0.248 115 V C 2.556 178.645 176.094 -0.008 0.000 1.055 115 V CA 2.230 64.525 62.300 -0.008 0.000 1.038 115 V CB -0.905 30.929 31.823 0.018 0.000 0.651 115 V HN 0.545 nan 8.190 nan 0.000 0.450 116 E N 0.342 120.542 120.200 0.000 0.000 2.070 116 E HA -0.227 4.124 4.350 0.000 0.000 0.197 116 E C 2.129 178.691 176.600 -0.063 0.000 1.004 116 E CA 1.470 57.858 56.400 -0.020 0.000 0.805 116 E CB -0.416 29.281 29.700 -0.006 0.000 0.744 116 E HN 0.652 nan 8.360 nan 0.000 0.451 117 N N 0.425 119.095 118.700 -0.051 0.000 2.216 117 N HA -0.080 4.661 4.740 0.000 0.000 0.183 117 N C 1.833 177.311 175.510 -0.053 0.000 1.017 117 N CA 0.987 54.005 53.050 -0.053 0.000 0.861 117 N CB -0.069 38.390 38.487 -0.047 0.000 0.986 117 N HN 0.079 nan 8.380 nan 0.000 0.428 118 A N 0.868 123.658 122.820 -0.050 0.000 1.972 118 A HA -0.059 4.261 4.320 0.000 0.000 0.219 118 A C 2.458 180.020 177.584 -0.036 0.000 1.169 118 A CA 1.053 53.067 52.037 -0.038 0.000 0.635 118 A CB -0.460 18.521 19.000 -0.031 0.000 0.810 118 A HN 0.096 nan 8.150 nan 0.000 0.446 119 V N -0.096 119.787 119.914 -0.052 0.000 2.407 119 V HA -0.189 3.931 4.120 0.000 0.000 0.245 119 V C 2.367 178.404 176.094 -0.096 0.000 1.041 119 V CA 1.997 64.257 62.300 -0.066 0.000 1.040 119 V CB -0.539 31.228 31.823 -0.094 0.000 0.671 119 V HN 0.519 nan 8.190 nan 0.000 0.455 120 K N 0.071 120.402 120.400 -0.114 0.000 2.032 120 K HA -0.154 4.167 4.320 0.000 0.000 0.209 120 K C 2.073 178.637 176.600 -0.061 0.000 1.048 120 K CA 1.762 57.989 56.287 -0.101 0.000 0.927 120 K CB -0.379 32.068 32.500 -0.089 0.000 0.712 120 K HN 0.369 nan 8.250 nan 0.000 0.441 121 I N 1.188 121.730 120.570 -0.046 0.000 2.127 121 I HA -0.320 3.851 4.170 0.000 0.000 0.241 121 I C 2.603 178.705 176.117 -0.025 0.000 1.075 121 I CA 1.332 62.614 61.300 -0.030 0.000 1.334 121 I CB -0.497 37.489 38.000 -0.022 0.000 1.040 121 I HN 0.176 nan 8.210 nan 0.000 0.405 122 A N 0.759 123.565 122.820 -0.023 0.000 1.908 122 A HA -0.242 4.079 4.320 0.000 0.000 0.218 122 A C 2.382 179.957 177.584 -0.015 0.000 1.181 122 A CA 1.745 53.774 52.037 -0.013 0.000 0.627 122 A CB -0.638 18.361 19.000 -0.001 0.000 0.818 122 A HN 0.348 nan 8.150 nan 0.000 0.445 123 R N -0.687 119.798 120.500 -0.025 0.000 2.073 123 R HA -0.069 4.271 4.340 0.000 0.000 0.234 123 R C 2.536 178.822 176.300 -0.023 0.000 1.134 123 R CA 1.270 57.355 56.100 -0.024 0.000 0.952 123 R CB -0.508 29.767 30.300 -0.043 0.000 0.850 123 R HN 0.510 nan 8.270 nan 0.000 0.433 124 A N 1.228 124.032 122.820 -0.027 0.000 1.933 124 A HA -0.116 4.205 4.320 0.000 0.000 0.218 124 A C 2.354 179.926 177.584 -0.020 0.000 1.175 124 A CA 1.713 53.736 52.037 -0.023 0.000 0.628 124 A CB -0.617 18.369 19.000 -0.023 0.000 0.814 124 A HN 0.414 nan 8.150 nan 0.000 0.444 125 A N -0.648 122.161 122.820 -0.020 0.000 1.930 125 A HA -0.048 4.272 4.320 0.000 0.000 0.217 125 A C 2.335 179.907 177.584 -0.020 0.000 1.175 125 A CA 2.381 54.406 52.037 -0.020 0.000 0.627 125 A CB -0.905 18.082 19.000 -0.022 0.000 0.815 125 A HN 0.803 nan 8.150 nan 0.000 0.443 126 T N -5.661 108.883 114.554 -0.016 0.000 3.014 126 T HA 0.171 4.521 4.350 0.000 0.000 0.250 126 T C 0.503 175.194 174.700 -0.015 0.000 1.060 126 T CA 0.589 62.681 62.100 -0.014 0.000 1.040 126 T CB 0.107 68.971 68.868 -0.007 0.000 0.971 126 T HN 0.268 nan 8.240 nan 0.000 0.497 127 K N 1.068 121.459 120.400 -0.015 0.000 3.161 127 K HA -0.107 4.213 4.320 0.000 0.000 0.270 127 K C -0.450 176.142 176.600 -0.014 0.000 1.115 127 K CA 0.513 56.791 56.287 -0.015 0.000 0.789 127 K CB -1.816 30.674 32.500 -0.017 0.000 1.256 127 K HN 0.634 nan 8.250 nan 0.000 0.492 128 R N -1.145 119.349 120.500 -0.010 0.000 2.854 128 R HA 0.470 4.810 4.340 0.000 0.000 0.271 128 R C 0.781 177.083 176.300 0.004 0.000 0.994 128 R CA -0.684 55.413 56.100 -0.005 0.000 0.945 128 R CB 1.377 31.677 30.300 0.000 0.000 1.194 128 R HN -0.059 nan 8.270 nan 0.000 0.476 129 S N -0.433 115.273 115.700 0.011 0.000 2.506 129 S HA 0.134 4.604 4.470 0.000 0.000 0.219 129 S C 0.718 175.378 174.600 0.100 0.000 1.031 129 S CA -0.037 58.185 58.200 0.037 0.000 0.911 129 S CB 0.883 64.098 63.200 0.026 0.000 0.812 129 S HN 0.736 nan 8.310 nan 0.000 0.497 130 G N 1.915 110.781 108.800 0.110 0.000 2.507 130 G HA2 0.506 4.466 3.960 0.000 0.000 0.271 130 G HA3 0.506 4.466 3.960 0.000 0.000 0.271 130 G C -0.335 174.696 174.900 0.217 0.000 1.189 130 G CA -0.164 45.070 45.100 0.224 0.000 0.859 130 G HN 0.301 nan 8.290 nan 0.000 0.542 131 T N -1.985 112.730 114.554 0.269 0.000 2.900 131 T HA 0.656 5.006 4.350 0.000 0.000 0.303 131 T C -0.662 174.144 174.700 0.177 0.000 1.142 131 T CA -0.738 61.480 62.100 0.197 0.000 1.007 131 T CB 1.672 70.665 68.868 0.209 0.000 1.156 131 T HN 0.382 nan 8.240 nan 0.000 0.490 132 I N 1.726 122.355 120.570 0.098 0.000 2.406 132 I HA 0.699 4.869 4.170 0.000 0.000 0.290 132 I C 0.163 176.263 176.117 -0.029 0.000 0.999 132 I CA -1.013 60.292 61.300 0.008 0.000 1.124 132 I CB 1.647 39.592 38.000 -0.092 0.000 1.289 132 I HN 1.045 nan 8.210 nan 0.000 0.441 133 A N 5.740 128.526 122.820 -0.057 0.000 2.435 133 A HA 0.893 5.214 4.320 0.000 0.000 0.296 133 A C -1.301 176.275 177.584 -0.013 0.000 1.147 133 A CA -0.411 51.680 52.037 0.091 0.000 0.775 133 A CB 1.155 20.237 19.000 0.136 0.000 1.340 133 A HN 0.473 nan 8.150 nan 0.000 0.427 134 F N 0.549 120.627 119.950 0.214 0.000 2.483 134 F HA 0.501 5.029 4.527 0.000 0.000 0.329 134 F C 1.356 177.241 175.800 0.143 0.000 1.064 134 F CA -0.242 57.887 58.000 0.214 0.000 0.986 134 F CB 1.623 40.859 39.000 0.393 0.000 1.218 134 F HN 0.592 nan 8.300 nan 0.000 0.484 135 S N 0.247 116.124 115.700 0.296 0.000 2.558 135 S HA 0.382 4.852 4.470 0.000 0.000 0.288 135 S C 1.061 175.734 174.600 0.121 0.000 1.318 135 S CA -0.038 58.255 58.200 0.154 0.000 1.056 135 S CB 0.494 63.765 63.200 0.119 0.000 0.853 135 S HN 1.598 nan 8.310 nan 0.000 0.505 136 G N 1.220 110.045 108.800 0.042 0.000 2.184 136 G HA2 -0.087 3.873 3.960 0.000 0.000 0.264 136 G HA3 -0.087 3.873 3.960 0.000 0.000 0.264 136 G C 0.372 175.264 174.900 -0.013 0.000 0.975 136 G CA 0.181 45.277 45.100 -0.006 0.000 0.642 136 G HN 1.665 nan 8.290 nan 0.000 0.536 137 A N -0.654 122.177 122.820 0.019 0.000 2.366 137 A HA 0.683 5.004 4.320 0.000 0.000 0.249 137 A C -0.392 177.124 177.584 -0.113 0.000 1.084 137 A CA 0.342 52.336 52.037 -0.071 0.000 0.794 137 A CB 0.697 19.733 19.000 0.059 0.000 1.034 137 A HN 1.511 nan 8.150 nan 0.000 0.491 138 Y N 0.214 120.235 120.300 -0.465 0.000 2.386 138 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 138 Y C 0.057 175.613 175.900 -0.574 0.000 1.002 138 Y CA -0.507 57.366 58.100 -0.378 0.000 1.068 138 Y CB 1.561 39.878 38.460 -0.238 0.000 1.203 138 Y HN 0.775 nan 8.280 nan 0.000 0.443 139 H N 3.454 122.182 119.070 -0.570 0.000 3.540 139 H HA 0.448 5.004 4.556 0.000 0.000 0.259 139 H C 0.260 175.351 175.328 -0.396 0.000 1.197 139 H CA 0.345 56.210 56.048 -0.304 0.000 1.136 139 H CB 1.345 31.023 29.762 -0.139 0.000 1.605 139 H HN 0.851 nan 8.280 nan 0.000 0.657 140 G N 0.674 109.025 108.800 -0.748 0.000 2.326 140 G HA2 -0.029 3.931 3.960 0.000 0.000 0.413 140 G HA3 -0.029 3.931 3.960 0.000 0.000 0.413 140 G C -0.514 174.126 174.900 -0.433 0.000 1.444 140 G CA -1.040 43.801 45.100 -0.432 0.000 1.002 140 G HN 0.110 nan 8.290 nan 0.000 0.649 141 R N -0.006 120.366 120.500 -0.213 0.000 2.515 141 R HA 0.272 4.612 4.340 0.000 0.000 0.294 141 R C 1.133 177.379 176.300 -0.089 0.000 1.021 141 R CA 0.481 56.489 56.100 -0.153 0.000 1.081 141 R CB 0.347 30.611 30.300 -0.061 0.000 1.263 141 R HN 0.740 nan 8.270 nan 0.000 0.557 142 T N -3.561 110.958 114.554 -0.059 0.000 2.902 142 T HA 0.140 4.490 4.350 0.000 0.000 0.280 142 T C 0.978 175.685 174.700 0.011 0.000 0.992 142 T CA -0.609 61.500 62.100 0.015 0.000 1.015 142 T CB 1.336 70.247 68.868 0.073 0.000 1.044 142 T HN 0.121 nan 8.240 nan 0.000 0.520 143 H N -0.542 118.540 119.070 0.021 0.000 2.265 143 H HA -0.103 4.453 4.556 0.000 0.000 0.293 143 H C 1.688 177.014 175.328 -0.003 0.000 1.089 143 H CA 2.855 58.910 56.048 0.013 0.000 1.244 143 H CB -0.441 29.341 29.762 0.033 0.000 1.355 143 H HN 0.751 nan 8.280 nan 0.000 0.485 144 Y N 0.925 121.280 120.300 0.091 0.000 2.200 144 Y HA -0.224 4.327 4.550 0.000 0.000 0.290 144 Y C 2.701 178.588 175.900 -0.021 0.000 1.137 144 Y CA 1.772 59.884 58.100 0.021 0.000 1.163 144 Y CB -0.354 38.112 38.460 0.009 0.000 0.988 144 Y HN 0.353 nan 8.280 nan 0.000 0.518 145 T N -1.993 112.591 114.554 0.050 0.000 3.072 145 T HA -0.095 4.255 4.350 0.000 0.000 0.266 145 T C 1.847 176.448 174.700 -0.164 0.000 1.127 145 T CA 1.065 63.138 62.100 -0.045 0.000 1.107 145 T CB -0.539 68.312 68.868 -0.029 0.000 0.910 145 T HN 0.373 nan 8.240 nan 0.000 0.513 146 L N 0.262 121.387 121.223 -0.163 0.000 2.179 146 L HA 0.218 4.558 4.340 0.000 0.000 0.208 146 L C 3.179 179.955 176.870 -0.157 0.000 1.096 146 L CA 0.891 55.627 54.840 -0.174 0.000 0.779 146 L CB -0.557 41.418 42.059 -0.140 0.000 0.922 146 L HN 0.372 nan 8.230 nan 0.000 0.443 147 A N 0.116 122.806 122.820 -0.217 0.000 1.898 147 A HA -0.145 4.175 4.320 0.000 0.000 0.216 147 A C 2.189 179.627 177.584 -0.243 0.000 1.181 147 A CA 1.212 53.093 52.037 -0.260 0.000 0.620 147 A CB -0.567 18.184 19.000 -0.416 0.000 0.819 147 A HN 0.334 nan 8.150 nan 0.000 0.442 148 L N -0.193 120.871 121.223 -0.266 0.000 2.093 148 L HA -0.075 4.265 4.340 0.000 0.000 0.208 148 L C 0.840 177.750 176.870 0.067 0.000 1.085 148 L CA 0.648 55.424 54.840 -0.106 0.000 0.755 148 L CB -0.758 41.247 42.059 -0.089 0.000 0.904 148 L HN 0.193 nan 8.230 nan 0.000 0.435 149 T N 0.426 114.968 114.554 -0.020 0.000 2.902 149 T HA 0.152 4.502 4.350 0.000 0.000 0.301 149 T C 0.780 175.484 174.700 0.007 0.000 1.012 149 T CA 0.072 62.139 62.100 -0.055 0.000 1.151 149 T CB 0.971 69.699 68.868 -0.235 0.000 0.946 149 T HN 0.353 nan 8.240 nan 0.000 0.542 150 G N 3.160 111.985 108.800 0.041 0.000 3.636 150 G HA2 0.413 4.373 3.960 0.000 0.000 0.260 150 G HA3 0.413 4.373 3.960 0.000 0.000 0.260 150 G C -0.073 174.856 174.900 0.049 0.000 1.014 150 G CA -0.302 44.824 45.100 0.044 0.000 1.797 150 G HN 0.620 nan 8.290 nan 0.000 0.637 151 K N 1.188 121.638 120.400 0.084 0.000 2.579 151 K HA 0.180 4.500 4.320 0.000 0.000 0.283 151 K C 0.023 176.708 176.600 0.141 0.000 1.069 151 K CA -0.642 55.708 56.287 0.105 0.000 0.977 151 K CB 1.332 33.947 32.500 0.191 0.000 1.334 151 K HN -0.064 nan 8.250 nan 0.000 0.462 152 V N 2.140 122.086 119.914 0.053 0.000 2.446 152 V HA -0.048 4.073 4.120 0.000 0.000 0.244 152 V C 0.748 176.849 176.094 0.012 0.000 1.039 152 V CA 1.089 63.414 62.300 0.041 0.000 1.045 152 V CB -0.336 31.492 31.823 0.009 0.000 0.681 152 V HN 0.705 nan 8.190 nan 0.000 0.459 153 N N 0.953 119.629 118.700 -0.040 0.000 2.438 153 N HA 0.221 4.961 4.740 0.000 0.000 0.282 153 N C -1.747 173.599 175.510 -0.274 0.000 1.037 153 N CA -1.652 51.338 53.050 -0.100 0.000 0.942 153 N CB 1.873 40.333 38.487 -0.045 0.000 1.136 153 N HN 0.021 nan 8.380 nan 0.000 0.481 154 P HA 0.033 nan 4.420 nan 0.000 0.267 154 P C 0.367 177.605 177.300 -0.103 0.000 1.289 154 P CA 0.386 63.361 63.100 -0.209 0.000 0.866 154 P CB 0.048 31.638 31.700 -0.184 0.000 1.309 155 Y N 0.873 121.191 120.300 0.031 0.000 2.283 155 Y HA -0.158 4.392 4.550 0.000 0.000 0.285 155 Y C 1.905 177.789 175.900 -0.026 0.000 1.176 155 Y CA 0.996 59.105 58.100 0.016 0.000 1.229 155 Y CB -0.571 37.911 38.460 0.037 0.000 0.975 155 Y HN 0.040 nan 8.280 nan 0.000 0.537 156 S N -1.511 114.247 115.700 0.097 0.000 2.733 156 S HA 0.362 4.833 4.470 0.000 0.000 0.247 156 S C 0.700 175.303 174.600 0.004 0.000 1.043 156 S CA -0.176 58.041 58.200 0.027 0.000 1.066 156 S CB 0.330 63.538 63.200 0.015 0.000 1.045 156 S HN 0.303 nan 8.310 nan 0.000 0.586 157 A N 1.302 124.122 122.820 -0.001 0.000 2.584 157 A HA 0.430 4.750 4.320 0.000 0.000 0.239 157 A C 1.642 179.221 177.584 -0.007 0.000 1.043 157 A CA 0.930 52.961 52.037 -0.010 0.000 0.756 157 A CB -0.854 18.132 19.000 -0.023 0.000 0.963 157 A HN 1.208 nan 8.150 nan 0.000 0.511 158 G N 1.708 110.504 108.800 -0.006 0.000 2.257 158 G HA2 -0.372 3.588 3.960 0.000 0.000 0.267 158 G HA3 -0.372 3.588 3.960 0.000 0.000 0.267 158 G C 0.916 175.817 174.900 0.002 0.000 0.984 158 G CA 1.127 46.226 45.100 -0.002 0.000 0.626 158 G HN 0.731 nan 8.290 nan 0.000 0.540 159 M N 0.258 119.858 119.600 -0.000 0.000 2.447 159 M HA 0.357 4.837 4.480 0.000 0.000 0.264 159 M C 1.649 177.958 176.300 0.015 0.000 1.095 159 M CA 1.394 56.696 55.300 0.004 0.000 1.125 159 M CB -0.000 32.589 32.600 -0.018 0.000 1.389 159 M HN 1.391 nan 8.290 nan 0.000 0.459 160 G N 0.910 109.714 108.800 0.007 0.000 2.582 160 G HA2 -0.167 3.793 3.960 0.000 0.000 0.222 160 G HA3 -0.167 3.793 3.960 0.000 0.000 0.222 160 G C -0.867 174.035 174.900 0.004 0.000 1.311 160 G CA -1.088 44.017 45.100 0.008 0.000 0.915 160 G HN 0.209 nan 8.290 nan 0.000 0.528 161 L N 0.902 122.125 121.223 0.000 0.000 2.349 161 L HA 0.437 4.777 4.340 0.000 0.000 0.275 161 L C 1.296 178.165 176.870 -0.001 0.000 1.115 161 L CA -0.809 54.023 54.840 -0.013 0.000 0.820 161 L CB 0.909 42.952 42.059 -0.027 0.000 1.135 161 L HN 0.498 nan 8.230 nan 0.000 0.445 162 M N 2.680 122.269 119.600 -0.018 0.000 2.202 162 M HA 0.297 4.778 4.480 0.000 0.000 0.316 162 M C -1.930 174.345 176.300 -0.042 0.000 1.138 162 M CA -1.904 53.395 55.300 -0.001 0.000 1.151 162 M CB -0.590 31.979 32.600 -0.052 0.000 1.422 162 M HN 0.237 nan 8.290 nan 0.000 0.471 163 P HA 0.002 nan 4.420 nan 0.000 0.261 163 P C 0.130 177.335 177.300 -0.158 0.000 1.165 163 P CA 0.396 63.462 63.100 -0.057 0.000 0.759 163 P CB 0.179 31.908 31.700 0.048 0.000 0.772 164 G N 1.271 109.937 108.800 -0.223 0.000 2.508 164 G HA2 0.171 4.132 3.960 0.000 0.000 0.278 164 G HA3 0.171 4.132 3.960 0.000 0.000 0.278 164 G C -0.379 174.360 174.900 -0.269 0.000 1.389 164 G CA -0.521 44.388 45.100 -0.320 0.000 1.050 164 G HN 0.794 nan 8.290 nan 0.000 0.522 165 H N -3.482 115.420 119.070 -0.279 0.000 2.903 165 H HA -0.146 4.410 4.556 0.000 0.000 0.285 165 H C -0.819 174.319 175.328 -0.317 0.000 1.231 165 H CA 0.006 55.917 56.048 -0.228 0.000 1.135 165 H CB -1.628 28.177 29.762 0.071 0.000 1.328 165 H HN 0.248 nan 8.280 nan 0.000 0.388 166 V N 1.688 121.265 119.914 -0.563 0.000 2.447 166 V HA 0.307 4.427 4.120 0.000 0.000 0.292 166 V C -0.367 175.356 176.094 -0.617 0.000 1.021 166 V CA -0.700 61.367 62.300 -0.389 0.000 0.850 166 V CB 0.838 32.454 31.823 -0.345 0.000 1.005 166 V HN 0.181 nan 8.190 nan 0.000 0.426 167 Y N 2.931 123.211 120.300 -0.034 0.000 2.420 167 Y HA 0.755 5.305 4.550 0.000 0.000 0.334 167 Y C 0.362 176.196 175.900 -0.110 0.000 1.094 167 Y CA -0.938 57.125 58.100 -0.062 0.000 1.126 167 Y CB 1.299 39.720 38.460 -0.065 0.000 1.217 167 Y HN 0.513 nan 8.280 nan 0.000 0.462 168 R N 1.722 122.227 120.500 0.009 0.000 2.265 168 R HA 0.770 5.110 4.340 0.000 0.000 0.319 168 R C -1.045 175.183 176.300 -0.119 0.000 1.006 168 R CA -0.305 55.760 56.100 -0.059 0.000 0.880 168 R CB 0.469 30.754 30.300 -0.026 0.000 1.077 168 R HN 0.826 nan 8.270 nan 0.000 0.454 169 A N 4.387 127.047 122.820 -0.266 0.000 2.322 169 A HA 0.615 4.936 4.320 0.000 0.000 0.327 169 A C -0.983 176.542 177.584 -0.098 0.000 1.134 169 A CA -0.849 50.987 52.037 -0.334 0.000 0.831 169 A CB 0.946 19.466 19.000 -0.799 0.000 1.288 169 A HN 0.660 nan 8.150 nan 0.000 0.472 170 L N 1.121 122.379 121.223 0.058 0.000 2.276 170 L HA 0.260 4.601 4.340 0.000 0.000 0.286 170 L C -0.701 176.425 176.870 0.427 0.000 1.061 170 L CA -0.326 54.635 54.840 0.203 0.000 0.807 170 L CB 0.675 42.800 42.059 0.109 0.000 1.177 170 L HN 0.753 nan 8.230 nan 0.000 0.429 171 Y N 6.322 126.811 120.300 0.314 0.000 2.402 171 Y HA 0.188 4.739 4.550 0.000 0.000 0.333 171 Y C -1.690 174.146 175.900 -0.106 0.000 1.076 171 Y CA -1.809 56.375 58.100 0.141 0.000 1.299 171 Y CB 0.776 39.276 38.460 0.067 0.000 1.197 171 Y HN 0.375 nan 8.280 nan 0.000 0.517 172 P HA -0.051 nan 4.420 nan 0.000 0.262 172 P C -0.785 176.405 177.300 -0.184 0.000 1.182 172 P CA 0.291 63.110 63.100 -0.468 0.000 0.761 172 P CB 0.619 31.725 31.700 -0.990 0.000 0.795 173 C N 5.939 125.172 119.300 -0.112 0.000 3.212 173 C HA 0.253 4.713 4.460 0.000 0.000 0.367 173 C C -1.804 173.140 174.990 -0.076 0.000 0.979 173 C CA -1.178 57.780 59.018 -0.100 0.000 1.283 173 C CB -0.077 27.555 27.740 -0.182 0.000 1.644 173 C HN 0.358 nan 8.230 nan 0.000 0.575 174 P HA -0.158 nan 4.420 nan 0.000 0.216 174 P C 1.623 178.888 177.300 -0.058 0.000 1.153 174 P CA 1.118 64.196 63.100 -0.037 0.000 0.858 174 P CB 0.068 31.756 31.700 -0.020 0.000 0.789 175 L N -1.584 119.567 121.223 -0.121 0.000 2.450 175 L HA -0.168 4.172 4.340 0.000 0.000 0.225 175 L C 0.962 177.566 176.870 -0.443 0.000 1.145 175 L CA 2.056 56.748 54.840 -0.247 0.000 0.801 175 L CB -0.984 40.899 42.059 -0.294 0.000 0.924 175 L HN 0.178 nan 8.230 nan 0.000 0.447 176 H N -1.825 117.231 119.070 -0.023 0.000 3.182 176 H HA 0.400 4.957 4.556 0.000 0.000 0.254 176 H C 1.411 176.729 175.328 -0.017 0.000 1.197 176 H CA 0.402 56.436 56.048 -0.022 0.000 1.061 176 H CB 0.539 30.280 29.762 -0.035 0.000 1.722 176 H HN 0.202 nan 8.280 nan 0.000 0.662 177 G N 1.412 110.249 108.800 0.063 0.000 2.157 177 G HA2 -0.219 3.741 3.960 0.000 0.000 0.239 177 G HA3 -0.219 3.741 3.960 0.000 0.000 0.239 177 G C 0.005 174.924 174.900 0.031 0.000 0.982 177 G CA -0.083 45.042 45.100 0.042 0.000 0.650 177 G HN 0.183 nan 8.290 nan 0.000 0.527 178 I N 2.976 123.560 120.570 0.023 0.000 2.307 178 I HA 0.378 4.548 4.170 0.000 0.000 0.287 178 I C 1.166 177.266 176.117 -0.027 0.000 1.054 178 I CA -0.592 60.711 61.300 0.006 0.000 1.218 178 I CB 0.330 38.337 38.000 0.012 0.000 1.398 178 I HN 0.375 nan 8.210 nan 0.000 0.475 179 S N 4.143 119.834 115.700 -0.013 0.000 2.614 179 S HA 0.233 4.703 4.470 0.000 0.000 0.265 179 S C 1.054 175.628 174.600 -0.042 0.000 1.303 179 S CA -0.363 57.824 58.200 -0.022 0.000 1.000 179 S CB 1.666 64.871 63.200 0.008 0.000 0.935 179 S HN 0.581 nan 8.310 nan 0.000 0.551 180 E N 0.666 120.838 120.200 -0.048 0.000 2.085 180 E HA -0.184 4.166 4.350 0.000 0.000 0.194 180 E C 1.275 177.942 176.600 0.112 0.000 0.994 180 E CA 1.666 58.050 56.400 -0.027 0.000 0.801 180 E CB -0.155 29.587 29.700 0.070 0.000 0.743 180 E HN 0.681 nan 8.360 nan 0.000 0.453 181 D N 0.678 121.136 120.400 0.097 0.000 2.133 181 D HA -0.172 4.468 4.640 0.000 0.000 0.195 181 D C 1.524 177.892 176.300 0.112 0.000 0.997 181 D CA 1.030 55.098 54.000 0.113 0.000 0.840 181 D CB -0.302 40.546 40.800 0.080 0.000 0.947 181 D HN 0.155 nan 8.370 nan 0.000 0.452 182 D N 0.299 120.743 120.400 0.075 0.000 2.104 182 D HA -0.140 4.500 4.640 0.000 0.000 0.194 182 D C 2.016 178.370 176.300 0.091 0.000 0.994 182 D CA 1.375 55.415 54.000 0.068 0.000 0.830 182 D CB -0.276 40.548 40.800 0.041 0.000 0.959 182 D HN 0.160 nan 8.370 nan 0.000 0.452 183 A N 1.320 124.199 122.820 0.098 0.000 1.883 183 A HA -0.174 4.147 4.320 0.000 0.000 0.217 183 A C 2.221 179.966 177.584 0.268 0.000 1.186 183 A CA 1.053 53.197 52.037 0.177 0.000 0.624 183 A CB -0.529 18.505 19.000 0.057 0.000 0.822 183 A HN 0.137 nan 8.150 nan 0.000 0.444 184 I N -0.205 120.542 120.570 0.296 0.000 2.394 184 I HA -0.182 3.988 4.170 0.000 0.000 0.251 184 I C 2.875 179.059 176.117 0.112 0.000 1.136 184 I CA 1.287 62.699 61.300 0.187 0.000 1.425 184 I CB -1.563 36.556 38.000 0.199 0.000 1.079 184 I HN 0.370 nan 8.210 nan 0.000 0.425 185 A N 1.050 123.967 122.820 0.163 0.000 1.898 185 A HA -0.193 4.127 4.320 0.000 0.000 0.216 185 A C 2.515 180.145 177.584 0.077 0.000 1.181 185 A CA 2.051 54.192 52.037 0.173 0.000 0.620 185 A CB -0.826 18.250 19.000 0.126 0.000 0.819 185 A HN 0.533 nan 8.150 nan 0.000 0.442 186 S N -0.085 115.635 115.700 0.034 0.000 2.440 186 S HA -0.108 4.362 4.470 0.000 0.000 0.238 186 S C 1.771 176.288 174.600 -0.140 0.000 1.010 186 S CA 1.464 59.649 58.200 -0.025 0.000 0.972 186 S CB -0.679 62.518 63.200 -0.004 0.000 0.774 186 S HN 0.500 nan 8.310 nan 0.000 0.501 187 I N 0.719 121.159 120.570 -0.218 0.000 2.480 187 I HA -0.061 4.109 4.170 0.000 0.000 0.251 187 I C 2.660 178.369 176.117 -0.681 0.000 1.124 187 I CA 0.950 61.953 61.300 -0.494 0.000 1.444 187 I CB -0.453 37.243 38.000 -0.507 0.000 1.098 187 I HN 0.328 nan 8.210 nan 0.000 0.428 188 H N 0.679 119.608 119.070 -0.235 0.000 2.423 188 H HA -0.115 4.441 4.556 0.000 0.000 0.297 188 H C 2.244 177.533 175.328 -0.065 0.000 1.075 188 H CA 1.147 57.155 56.048 -0.066 0.000 1.342 188 H CB -0.194 29.611 29.762 0.072 0.000 1.395 188 H HN 0.278 nan 8.280 nan 0.000 0.530 189 R N 0.773 121.277 120.500 0.007 0.000 2.091 189 R HA -0.097 4.243 4.340 0.000 0.000 0.238 189 R C 2.283 178.550 176.300 -0.056 0.000 1.136 189 R CA 1.168 57.266 56.100 -0.004 0.000 0.959 189 R CB -0.179 30.113 30.300 -0.012 0.000 0.856 189 R HN 0.211 nan 8.270 nan 0.000 0.437 190 I N -0.131 120.333 120.570 -0.175 0.000 2.179 190 I HA -0.280 3.890 4.170 0.000 0.000 0.242 190 I C 1.948 177.984 176.117 -0.136 0.000 1.088 190 I CA 1.437 62.608 61.300 -0.215 0.000 1.357 190 I CB -0.395 37.401 38.000 -0.341 0.000 1.051 190 I HN 0.185 nan 8.210 nan 0.000 0.409 191 F N 1.093 120.961 119.950 -0.136 0.000 2.161 191 F HA -0.250 4.277 4.527 0.000 0.000 0.300 191 F C 2.563 178.302 175.800 -0.102 0.000 1.089 191 F CA 0.672 58.586 58.000 -0.143 0.000 1.282 191 F CB -0.210 38.726 39.000 -0.108 0.000 1.010 191 F HN 0.011 nan 8.300 nan 0.000 0.485 192 K N -0.007 120.476 120.400 0.137 0.000 2.044 192 K HA -0.027 4.294 4.320 0.000 0.000 0.204 192 K C 1.538 178.150 176.600 0.021 0.000 1.045 192 K CA 0.871 57.198 56.287 0.067 0.000 0.951 192 K CB -0.782 31.758 32.500 0.067 0.000 0.738 192 K HN 0.257 nan 8.250 nan 0.000 0.443 193 N N 0.704 119.407 118.700 0.006 0.000 2.290 193 N HA -0.055 4.685 4.740 0.000 0.000 0.179 193 N C 0.751 176.248 175.510 -0.022 0.000 1.016 193 N CA 1.011 54.059 53.050 -0.004 0.000 0.871 193 N CB 0.322 38.811 38.487 0.005 0.000 0.987 193 N HN 0.270 nan 8.380 nan 0.000 0.431 194 D N -0.765 119.587 120.400 -0.081 0.000 2.434 194 D HA 0.209 4.850 4.640 0.000 0.000 0.288 194 D C -0.219 175.900 176.300 -0.302 0.000 1.083 194 D CA 0.230 54.148 54.000 -0.137 0.000 0.903 194 D CB 1.387 42.140 40.800 -0.078 0.000 1.476 194 D HN 0.027 nan 8.370 nan 0.000 0.502 195 A N 1.130 123.713 122.820 -0.395 0.000 2.476 195 A HA 0.645 4.965 4.320 0.000 0.000 0.280 195 A C -0.422 177.088 177.584 -0.123 0.000 1.081 195 A CA -0.437 51.377 52.037 -0.371 0.000 0.753 195 A CB 1.343 19.879 19.000 -0.774 0.000 1.248 195 A HN 0.083 nan 8.150 nan 0.000 0.424 196 A N 3.784 126.545 122.820 -0.098 0.000 2.448 196 A HA 0.567 4.887 4.320 0.000 0.000 0.239 196 A C -1.363 176.110 177.584 -0.185 0.000 1.080 196 A CA -0.774 51.193 52.037 -0.117 0.000 0.779 196 A CB -0.247 18.675 19.000 -0.129 0.000 1.026 196 A HN 0.537 nan 8.150 nan 0.000 0.499 197 P HA -0.208 nan 4.420 nan 0.000 0.216 197 P C 1.090 178.234 177.300 -0.259 0.000 1.153 197 P CA 1.692 64.383 63.100 -0.682 0.000 0.858 197 P CB 0.056 30.974 31.700 -1.304 0.000 0.789 198 E N -0.809 119.271 120.200 -0.199 0.000 2.401 198 E HA -0.171 4.179 4.350 0.000 0.000 0.199 198 E C 0.603 177.161 176.600 -0.070 0.000 1.023 198 E CA 1.069 57.408 56.400 -0.102 0.000 0.859 198 E CB -0.821 28.828 29.700 -0.084 0.000 0.780 198 E HN 0.377 nan 8.360 nan 0.000 0.523 199 D N 0.324 120.680 120.400 -0.073 0.000 2.433 199 D HA 0.139 4.779 4.640 0.000 0.000 0.211 199 D C 0.049 176.346 176.300 -0.006 0.000 1.114 199 D CA -0.178 53.794 54.000 -0.047 0.000 0.837 199 D CB 0.747 41.504 40.800 -0.073 0.000 0.984 199 D HN 0.096 nan 8.370 nan 0.000 0.505 200 I N 1.759 122.336 120.570 0.013 0.000 2.307 200 I HA 0.191 4.361 4.170 0.000 0.000 0.289 200 I C 1.429 177.584 176.117 0.062 0.000 1.021 200 I CA -0.369 60.974 61.300 0.072 0.000 1.224 200 I CB 1.015 39.101 38.000 0.144 0.000 1.376 200 I HN -0.191 nan 8.210 nan 0.000 0.470 201 A N 5.644 128.502 122.820 0.063 0.000 1.898 201 A HA 0.410 4.730 4.320 0.000 0.000 0.216 201 A C 1.064 178.680 177.584 0.053 0.000 1.181 201 A CA 1.388 53.452 52.037 0.044 0.000 0.620 201 A CB 0.132 19.153 19.000 0.035 0.000 0.819 201 A HN 0.790 nan 8.150 nan 0.000 0.442 202 A N -1.911 120.953 122.820 0.075 0.000 2.586 202 A HA 0.664 4.984 4.320 0.000 0.000 0.290 202 A C -1.346 176.294 177.584 0.093 0.000 1.086 202 A CA -0.488 51.595 52.037 0.076 0.000 0.665 202 A CB 0.523 19.557 19.000 0.057 0.000 1.279 202 A HN 0.246 nan 8.150 nan 0.000 0.423 203 I N 1.302 121.932 120.570 0.101 0.000 2.410 203 I HA 0.429 4.599 4.170 0.000 0.000 0.286 203 I C -0.858 175.360 176.117 0.167 0.000 1.009 203 I CA -0.864 60.513 61.300 0.129 0.000 1.111 203 I CB 1.856 39.943 38.000 0.146 0.000 1.262 203 I HN 0.366 nan 8.210 nan 0.000 0.443 204 V N 7.538 127.558 119.914 0.176 0.000 2.472 204 V HA 0.552 4.672 4.120 0.000 0.000 0.290 204 V C -0.121 176.181 176.094 0.347 0.000 1.037 204 V CA -0.568 61.817 62.300 0.141 0.000 0.908 204 V CB 2.097 33.858 31.823 -0.103 0.000 0.985 204 V HN 0.572 nan 8.190 nan 0.000 0.454 205 I N 2.472 123.223 120.570 0.301 0.000 2.841 205 I HA 0.468 4.638 4.170 0.000 0.000 0.298 205 I C -0.944 175.342 176.117 0.282 0.000 1.304 205 I CA -0.525 60.970 61.300 0.325 0.000 1.019 205 I CB 2.873 40.944 38.000 0.119 0.000 1.282 205 I HN 0.665 nan 8.210 nan 0.000 0.432 206 E N 7.420 127.787 120.200 0.278 0.000 2.081 206 E HA 0.263 4.613 4.350 0.000 0.000 0.281 206 E C -1.998 174.720 176.600 0.196 0.000 0.986 206 E CA -1.566 54.946 56.400 0.186 0.000 0.796 206 E CB 1.345 31.084 29.700 0.065 0.000 1.085 206 E HN 0.372 nan 8.360 nan 0.000 0.398 207 P HA -0.187 nan 4.420 nan 0.000 0.217 207 P C -0.192 177.203 177.300 0.158 0.000 1.151 207 P CA 1.061 64.247 63.100 0.143 0.000 0.849 207 P CB 0.293 32.056 31.700 0.105 0.000 0.787 208 V N -0.247 119.712 119.914 0.075 0.000 2.524 208 V HA 0.162 4.283 4.120 0.000 0.000 0.297 208 V C -0.120 175.914 176.094 -0.100 0.000 1.035 208 V CA -0.836 61.461 62.300 -0.005 0.000 0.867 208 V CB 1.559 33.314 31.823 -0.114 0.000 1.004 208 V HN -0.083 nan 8.190 nan 0.000 0.426 209 Q N 2.157 121.870 119.800 -0.144 0.000 2.337 209 Q HA 0.293 4.633 4.340 0.000 0.000 0.270 209 Q C 1.134 177.053 176.000 -0.134 0.000 1.002 209 Q CA 0.567 56.257 55.803 -0.189 0.000 0.888 209 Q CB 1.636 30.187 28.738 -0.313 0.000 1.222 209 Q HN 0.923 nan 8.270 nan 0.000 0.400 210 G N 0.938 109.688 108.800 -0.084 0.000 2.670 210 G HA2 -0.196 3.765 3.960 0.000 0.000 0.219 210 G HA3 -0.196 3.765 3.960 0.000 0.000 0.219 210 G C 1.340 176.318 174.900 0.131 0.000 1.342 210 G CA 0.554 45.665 45.100 0.018 0.000 0.902 210 G HN 0.669 nan 8.290 nan 0.000 0.553 211 S N 0.693 116.383 115.700 -0.017 0.000 2.419 211 S HA 0.038 4.508 4.470 0.000 0.000 0.233 211 S C 2.399 176.980 174.600 -0.033 0.000 1.016 211 S CA 1.578 59.742 58.200 -0.060 0.000 0.974 211 S CB -0.820 62.285 63.200 -0.158 0.000 0.786 211 S HN 0.582 nan 8.310 nan 0.000 0.492 212 G N 0.903 109.693 108.800 -0.017 0.000 2.564 212 G HA2 0.292 4.252 3.960 0.000 0.000 0.216 212 G HA3 0.292 4.252 3.960 0.000 0.000 0.216 212 G C 1.042 175.965 174.900 0.037 0.000 1.124 212 G CA 0.293 45.390 45.100 -0.005 0.000 0.764 212 G HN 1.620 nan 8.290 nan 0.000 0.550 213 G N -1.589 107.175 108.800 -0.060 0.000 2.143 213 G HA2 -0.082 3.878 3.960 0.000 0.000 0.175 213 G HA3 -0.082 3.878 3.960 0.000 0.000 0.175 213 G C 0.407 175.023 174.900 -0.472 0.000 1.004 213 G CA -0.115 44.794 45.100 -0.319 0.000 0.671 213 G HN 0.742 nan 8.290 nan 0.000 0.512 214 F N -1.427 118.272 119.950 -0.418 0.000 3.074 214 F HA -0.184 4.343 4.527 0.000 0.000 0.287 214 F C 0.557 176.165 175.800 -0.320 0.000 0.932 214 F CA 0.224 58.038 58.000 -0.310 0.000 0.995 214 F CB -2.389 36.461 39.000 -0.251 0.000 0.966 214 F HN 0.510 nan 8.300 nan 0.000 0.721 215 Y N -0.461 119.890 120.300 0.085 0.000 2.320 215 Y HA 0.631 5.181 4.550 0.000 0.000 0.334 215 Y C 0.583 176.549 175.900 0.110 0.000 1.055 215 Y CA -0.471 57.682 58.100 0.089 0.000 1.143 215 Y CB 1.191 39.702 38.460 0.084 0.000 1.193 215 Y HN 0.258 nan 8.280 nan 0.000 0.477 216 A N 2.062 125.057 122.820 0.293 0.000 2.340 216 A HA 0.580 4.900 4.320 0.000 0.000 0.331 216 A C -0.322 177.388 177.584 0.210 0.000 1.140 216 A CA -0.760 51.413 52.037 0.227 0.000 0.801 216 A CB 1.196 20.265 19.000 0.114 0.000 1.234 216 A HN 0.624 nan 8.150 nan 0.000 0.469 217 S N 1.202 117.003 115.700 0.168 0.000 2.565 217 S HA 0.476 4.946 4.470 0.000 0.000 0.274 217 S C 0.543 175.192 174.600 0.082 0.000 1.309 217 S CA 0.085 58.308 58.200 0.039 0.000 1.043 217 S CB 0.162 63.413 63.200 0.086 0.000 0.939 217 S HN 1.525 nan 8.310 nan 0.000 0.504 218 S N 4.343 120.090 115.700 0.079 0.000 2.610 218 S HA 0.422 4.892 4.470 0.000 0.000 0.273 218 S C -2.107 172.561 174.600 0.112 0.000 1.274 218 S CA -1.157 57.096 58.200 0.087 0.000 1.023 218 S CB 0.800 64.043 63.200 0.071 0.000 0.962 218 S HN 0.562 nan 8.310 nan 0.000 0.523 219 P HA -0.098 nan 4.420 nan 0.000 0.216 219 P C 1.602 178.939 177.300 0.061 0.000 1.150 219 P CA 1.887 65.024 63.100 0.061 0.000 0.843 219 P CB -0.189 31.537 31.700 0.045 0.000 0.787 220 A N -0.962 121.904 122.820 0.076 0.000 1.865 220 A HA -0.241 4.079 4.320 0.000 0.000 0.217 220 A C 2.136 179.776 177.584 0.093 0.000 1.191 220 A CA 1.696 53.778 52.037 0.075 0.000 0.623 220 A CB -1.848 17.201 19.000 0.082 0.000 0.826 220 A HN 0.157 nan 8.150 nan 0.000 0.444 221 F N -0.297 119.641 119.950 -0.019 0.000 2.051 221 F HA -0.190 4.338 4.527 0.000 0.000 0.296 221 F C 2.200 177.979 175.800 -0.035 0.000 1.122 221 F CA 2.393 60.370 58.000 -0.037 0.000 1.201 221 F CB -0.446 38.500 39.000 -0.090 0.000 0.978 221 F HN 0.240 nan 8.300 nan 0.000 0.472 222 M N 0.827 120.381 119.600 -0.075 0.000 2.143 222 M HA -0.283 4.197 4.480 0.000 0.000 0.258 222 M C 2.092 178.294 176.300 -0.163 0.000 1.071 222 M CA 1.823 57.026 55.300 -0.161 0.000 1.088 222 M CB -0.728 31.868 32.600 -0.005 0.000 1.360 222 M HN 0.368 nan 8.290 nan 0.000 0.404 223 Q N -1.076 118.669 119.800 -0.092 0.000 2.079 223 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 223 Q C 2.125 178.072 176.000 -0.088 0.000 0.974 223 Q CA 1.639 57.406 55.803 -0.061 0.000 0.840 223 Q CB -0.094 28.634 28.738 -0.017 0.000 0.898 223 Q HN 0.537 nan 8.270 nan 0.000 0.430 224 R N -0.022 120.404 120.500 -0.124 0.000 2.092 224 R HA -0.120 4.220 4.340 0.000 0.000 0.231 224 R C 2.207 178.408 176.300 -0.165 0.000 1.119 224 R CA 0.866 56.902 56.100 -0.108 0.000 0.970 224 R CB -0.386 29.865 30.300 -0.081 0.000 0.864 224 R HN 0.150 nan 8.270 nan 0.000 0.440 225 L N 1.265 122.286 121.223 -0.338 0.000 2.042 225 L HA -0.180 4.160 4.340 0.000 0.000 0.210 225 L C 2.440 179.240 176.870 -0.116 0.000 1.076 225 L CA 1.759 56.422 54.840 -0.295 0.000 0.749 225 L CB -0.372 41.409 42.059 -0.463 0.000 0.893 225 L HN -0.043 nan 8.230 nan 0.000 0.432 226 R N -0.100 120.340 120.500 -0.100 0.000 2.073 226 R HA -0.059 4.282 4.340 0.000 0.000 0.234 226 R C 2.143 178.429 176.300 -0.023 0.000 1.134 226 R CA 1.737 57.813 56.100 -0.039 0.000 0.952 226 R CB -0.888 29.395 30.300 -0.029 0.000 0.850 226 R HN 0.419 nan 8.270 nan 0.000 0.433 227 A N 0.682 123.485 122.820 -0.029 0.000 1.933 227 A HA -0.099 4.221 4.320 0.000 0.000 0.218 227 A C 2.252 179.833 177.584 -0.006 0.000 1.175 227 A CA 1.445 53.471 52.037 -0.018 0.000 0.628 227 A CB -0.702 18.290 19.000 -0.013 0.000 0.814 227 A HN 0.450 nan 8.150 nan 0.000 0.444 228 L N -0.762 120.472 121.223 0.019 0.000 2.056 228 L HA -0.196 4.145 4.340 0.000 0.000 0.207 228 L C 2.461 179.408 176.870 0.128 0.000 1.078 228 L CA 1.868 56.764 54.840 0.094 0.000 0.749 228 L CB -0.349 41.771 42.059 0.102 0.000 0.901 228 L HN 0.470 nan 8.230 nan 0.000 0.433 229 C N 0.011 119.361 119.300 0.084 0.000 2.446 229 C HA -0.133 4.327 4.460 0.000 0.000 0.277 229 C C 2.371 177.384 174.990 0.038 0.000 1.275 229 C CA 0.616 59.688 59.018 0.091 0.000 1.727 229 C CB -0.919 26.857 27.740 0.059 0.000 2.010 229 C HN 0.591 nan 8.230 nan 0.000 0.486 230 D N 0.358 120.756 120.400 -0.004 0.000 2.123 230 D HA -0.174 4.467 4.640 0.000 0.000 0.196 230 D C 2.097 178.352 176.300 -0.076 0.000 0.992 230 D CA 1.340 55.318 54.000 -0.037 0.000 0.833 230 D CB -0.504 40.273 40.800 -0.038 0.000 0.954 230 D HN 0.654 nan 8.370 nan 0.000 0.455 231 E N -0.117 120.008 120.200 -0.124 0.000 2.110 231 E HA -0.177 4.173 4.350 0.000 0.000 0.193 231 E C 1.261 177.626 176.600 -0.391 0.000 0.988 231 E CA 0.936 57.170 56.400 -0.276 0.000 0.804 231 E CB 0.167 29.640 29.700 -0.379 0.000 0.745 231 E HN 0.388 nan 8.360 nan 0.000 0.458 232 H N -1.646 117.394 119.070 -0.050 0.000 2.586 232 H HA 0.208 4.765 4.556 0.000 0.000 0.273 232 H C 0.975 176.262 175.328 -0.067 0.000 0.997 232 H CA 0.684 56.678 56.048 -0.091 0.000 1.177 232 H CB 1.260 30.924 29.762 -0.163 0.000 1.471 232 H HN 0.356 nan 8.280 nan 0.000 0.538 233 G N 1.777 110.595 108.800 0.030 0.000 2.176 233 G HA2 -0.270 3.690 3.960 0.000 0.000 0.252 233 G HA3 -0.270 3.690 3.960 0.000 0.000 0.252 233 G C 0.161 175.077 174.900 0.026 0.000 1.024 233 G CA 0.087 45.192 45.100 0.009 0.000 0.755 233 G HN 0.346 nan 8.290 nan 0.000 0.507 234 I N 1.287 121.892 120.570 0.058 0.000 2.342 234 I HA 0.284 4.454 4.170 0.000 0.000 0.291 234 I C 0.914 177.059 176.117 0.047 0.000 1.010 234 I CA -0.882 60.459 61.300 0.067 0.000 1.308 234 I CB 1.007 39.080 38.000 0.122 0.000 1.400 234 I HN -0.021 nan 8.210 nan 0.000 0.488 235 M N 6.798 126.419 119.600 0.035 0.000 2.217 235 M HA 0.128 4.608 4.480 0.000 0.000 0.352 235 M C -0.458 175.868 176.300 0.044 0.000 1.376 235 M CA -0.489 54.825 55.300 0.024 0.000 1.107 235 M CB 0.301 32.910 32.600 0.015 0.000 1.723 235 M HN 0.305 nan 8.290 nan 0.000 0.461 236 L N 6.490 127.737 121.223 0.041 0.000 2.260 236 L HA 0.480 4.821 4.340 0.000 0.000 0.289 236 L C -0.812 176.092 176.870 0.057 0.000 1.057 236 L CA 0.207 55.082 54.840 0.057 0.000 0.811 236 L CB 0.152 42.239 42.059 0.047 0.000 1.184 236 L HN 0.561 nan 8.230 nan 0.000 0.429 237 I N 5.567 126.178 120.570 0.069 0.000 2.321 237 I HA 0.470 4.640 4.170 0.000 0.000 0.291 237 I C 0.174 176.341 176.117 0.083 0.000 0.998 237 I CA -0.634 60.702 61.300 0.060 0.000 1.227 237 I CB 1.591 39.614 38.000 0.039 0.000 1.368 237 I HN 0.781 nan 8.210 nan 0.000 0.466 238 A N 4.944 127.810 122.820 0.077 0.000 2.280 238 A HA 0.261 4.581 4.320 0.000 0.000 0.320 238 A C -0.383 177.276 177.584 0.124 0.000 1.366 238 A CA -0.475 51.623 52.037 0.102 0.000 0.938 238 A CB 0.166 19.215 19.000 0.081 0.000 1.157 238 A HN 0.676 nan 8.150 nan 0.000 0.536 239 D N 2.651 123.149 120.400 0.163 0.000 2.374 239 D HA 0.125 4.765 4.640 0.000 0.000 0.240 239 D C 0.297 176.708 176.300 0.185 0.000 1.229 239 D CA 0.223 54.335 54.000 0.187 0.000 0.895 239 D CB 0.557 41.538 40.800 0.302 0.000 1.046 239 D HN 0.575 nan 8.370 nan 0.000 0.498 240 E N 2.925 123.247 120.200 0.203 0.000 2.585 240 E HA 0.051 4.401 4.350 0.000 0.000 0.206 240 E C 1.583 178.295 176.600 0.187 0.000 1.007 240 E CA -0.141 56.390 56.400 0.219 0.000 1.028 240 E CB 0.975 30.903 29.700 0.381 0.000 1.087 240 E HN 0.319 nan 8.360 nan 0.000 0.455 241 V N 1.072 121.082 119.914 0.159 0.000 2.380 241 V HA -0.311 3.809 4.120 0.000 0.000 0.251 241 V C 2.325 178.467 176.094 0.079 0.000 1.063 241 V CA 2.307 64.684 62.300 0.128 0.000 1.055 241 V CB -0.203 31.689 31.823 0.115 0.000 0.657 241 V HN 0.354 nan 8.190 nan 0.000 0.455 242 Q N -0.941 118.887 119.800 0.046 0.000 2.402 242 Q HA -0.031 4.309 4.340 0.000 0.000 0.231 242 Q C 2.130 178.090 176.000 -0.067 0.000 0.888 242 Q CA 0.816 56.612 55.803 -0.011 0.000 0.938 242 Q CB 0.294 29.017 28.738 -0.025 0.000 1.086 242 Q HN 0.721 nan 8.270 nan 0.000 0.543 243 S N -0.918 114.749 115.700 -0.055 0.000 2.527 243 S HA 0.166 4.636 4.470 0.000 0.000 0.222 243 S C 1.025 175.569 174.600 -0.095 0.000 0.985 243 S CA 0.117 58.262 58.200 -0.091 0.000 0.921 243 S CB 0.247 63.417 63.200 -0.050 0.000 0.772 243 S HN 0.352 nan 8.310 nan 0.000 0.529 244 G N 0.182 108.926 108.800 -0.093 0.000 2.508 244 G HA2 0.492 4.452 3.960 0.000 0.000 0.278 244 G HA3 0.492 4.452 3.960 0.000 0.000 0.278 244 G C 0.599 175.266 174.900 -0.388 0.000 1.389 244 G CA -0.450 44.460 45.100 -0.316 0.000 1.050 244 G HN 1.318 nan 8.290 nan 0.000 0.522 245 A N -2.452 119.976 122.820 -0.654 0.000 2.869 245 A HA 0.267 4.587 4.320 0.000 0.000 0.280 245 A C 2.025 179.320 177.584 -0.480 0.000 1.458 245 A CA 1.688 53.380 52.037 -0.575 0.000 0.776 245 A CB -1.602 17.230 19.000 -0.279 0.000 1.028 245 A HN 2.962 nan 8.150 nan 0.000 0.547 246 G N -1.657 106.855 108.800 -0.479 0.000 2.168 246 G HA2 -0.360 3.600 3.960 0.000 0.000 0.257 246 G HA3 -0.360 3.600 3.960 0.000 0.000 0.257 246 G C 0.734 175.626 174.900 -0.014 0.000 0.997 246 G CA 1.356 46.346 45.100 -0.183 0.000 0.708 246 G HN 1.602 nan 8.290 nan 0.000 0.520 247 R N 0.708 121.164 120.500 -0.073 0.000 2.152 247 R HA -0.012 4.328 4.340 0.000 0.000 0.232 247 R C 2.735 179.004 176.300 -0.052 0.000 1.117 247 R CA 2.444 58.516 56.100 -0.047 0.000 0.981 247 R CB -0.505 29.743 30.300 -0.088 0.000 0.870 247 R HN 0.687 nan 8.270 nan 0.000 0.451 248 T N -4.584 109.932 114.554 -0.063 0.000 3.105 248 T HA 0.397 4.747 4.350 0.000 0.000 0.253 248 T C 1.170 175.858 174.700 -0.019 0.000 1.047 248 T CA 0.289 62.361 62.100 -0.046 0.000 0.944 248 T CB 0.808 69.646 68.868 -0.050 0.000 1.016 248 T HN 0.322 nan 8.240 nan 0.000 0.544 249 G N 1.498 110.294 108.800 -0.008 0.000 2.561 249 G HA2 -0.151 3.809 3.960 0.000 0.000 0.203 249 G HA3 -0.151 3.809 3.960 0.000 0.000 0.203 249 G C 0.349 175.253 174.900 0.008 0.000 1.101 249 G CA -0.015 45.090 45.100 0.007 0.000 0.711 249 G HN 1.060 nan 8.290 nan 0.000 0.511 250 T N -0.237 114.310 114.554 -0.011 0.000 2.936 250 T HA 0.674 5.024 4.350 0.000 0.000 0.282 250 T C 1.351 175.996 174.700 -0.091 0.000 1.003 250 T CA 0.091 62.180 62.100 -0.018 0.000 1.005 250 T CB 2.167 71.042 68.868 0.011 0.000 1.097 250 T HN 0.742 nan 8.240 nan 0.000 0.532 251 L N -0.435 120.707 121.223 -0.136 0.000 2.083 251 L HA 0.294 4.634 4.340 0.000 0.000 0.209 251 L C -0.240 176.277 176.870 -0.589 0.000 1.083 251 L CA 1.588 56.196 54.840 -0.387 0.000 0.752 251 L CB -0.563 41.308 42.059 -0.313 0.000 0.899 251 L HN 0.684 nan 8.230 nan 0.000 0.433 252 F N -2.427 117.463 119.950 -0.099 0.000 2.540 252 F HA 0.490 5.017 4.527 0.000 0.000 0.317 252 F C 1.058 176.834 175.800 -0.040 0.000 1.104 252 F CA -0.326 57.635 58.000 -0.065 0.000 0.913 252 F CB 1.292 40.258 39.000 -0.056 0.000 1.170 252 F HN -0.185 nan 8.300 nan 0.000 0.450 253 A N 2.970 125.874 122.820 0.140 0.000 1.978 253 A HA -0.144 4.176 4.320 0.000 0.000 0.220 253 A C 2.122 179.762 177.584 0.094 0.000 1.170 253 A CA 1.458 53.544 52.037 0.081 0.000 0.636 253 A CB -0.414 18.620 19.000 0.056 0.000 0.810 253 A HN 0.742 nan 8.150 nan 0.000 0.448 254 M N -0.128 119.547 119.600 0.124 0.000 2.213 254 M HA -0.164 4.316 4.480 0.000 0.000 0.263 254 M C 1.784 178.117 176.300 0.055 0.000 1.062 254 M CA 1.390 56.737 55.300 0.077 0.000 1.105 254 M CB -1.395 31.236 32.600 0.052 0.000 1.385 254 M HN 0.576 nan 8.290 nan 0.000 0.417 255 E N 0.081 120.323 120.200 0.070 0.000 2.130 255 E HA -0.244 4.106 4.350 0.000 0.000 0.196 255 E C 1.692 178.311 176.600 0.032 0.000 0.998 255 E CA 1.168 57.593 56.400 0.042 0.000 0.806 255 E CB -0.310 29.422 29.700 0.054 0.000 0.738 255 E HN 0.661 nan 8.360 nan 0.000 0.459 256 Q N -0.560 119.263 119.800 0.038 0.000 2.444 256 Q HA 0.067 4.407 4.340 0.000 0.000 0.206 256 Q C 1.588 177.608 176.000 0.034 0.000 0.948 256 Q CA 0.237 56.059 55.803 0.032 0.000 0.946 256 Q CB 0.300 29.056 28.738 0.031 0.000 1.027 256 Q HN 0.256 nan 8.270 nan 0.000 0.513 257 M N -1.604 118.018 119.600 0.037 0.000 2.501 257 M HA 0.155 4.636 4.480 0.000 0.000 0.261 257 M C 1.229 177.546 176.300 0.028 0.000 1.129 257 M CA 0.987 56.309 55.300 0.037 0.000 1.126 257 M CB 0.073 32.698 32.600 0.041 0.000 1.359 257 M HN 0.364 nan 8.290 nan 0.000 0.471 258 G N 1.446 110.260 108.800 0.022 0.000 2.141 258 G HA2 -0.164 3.796 3.960 0.000 0.000 0.231 258 G HA3 -0.164 3.796 3.960 0.000 0.000 0.231 258 G C 0.055 174.965 174.900 0.017 0.000 0.984 258 G CA 0.206 45.317 45.100 0.017 0.000 0.660 258 G HN 0.574 nan 8.290 nan 0.000 0.525 259 V N -3.906 116.019 119.914 0.019 0.000 3.147 259 V HA 0.959 5.079 4.120 0.000 0.000 0.299 259 V C -0.035 176.078 176.094 0.032 0.000 1.302 259 V CA -0.703 61.612 62.300 0.026 0.000 1.015 259 V CB 1.348 33.182 31.823 0.018 0.000 1.086 259 V HN 1.852 nan 8.190 nan 0.000 0.437 260 A N 3.396 126.253 122.820 0.062 0.000 2.312 260 A HA 1.029 5.349 4.320 0.000 0.000 0.328 260 A C -2.464 175.185 177.584 0.109 0.000 1.158 260 A CA -1.767 50.315 52.037 0.076 0.000 0.821 260 A CB 1.127 20.192 19.000 0.108 0.000 1.170 260 A HN 0.842 nan 8.150 nan 0.000 0.490 261 P HA 0.300 nan 4.420 nan 0.000 0.281 261 P C -0.572 176.804 177.300 0.127 0.000 1.264 261 P CA -0.328 62.820 63.100 0.080 0.000 0.824 261 P CB 1.282 33.010 31.700 0.047 0.000 1.092 262 D N -0.113 120.333 120.400 0.077 0.000 2.249 262 D HA 0.107 4.747 4.640 0.000 0.000 0.205 262 D C 0.496 176.835 176.300 0.065 0.000 0.962 262 D CA 1.185 55.217 54.000 0.054 0.000 0.860 262 D CB 0.371 41.169 40.800 -0.003 0.000 0.955 262 D HN 0.265 nan 8.370 nan 0.000 0.505 263 L N -0.228 121.024 121.223 0.049 0.000 2.445 263 L HA 0.336 4.677 4.340 0.000 0.000 0.262 263 L C -0.738 176.147 176.870 0.026 0.000 0.974 263 L CA -0.413 54.448 54.840 0.034 0.000 0.822 263 L CB 2.798 44.868 42.059 0.018 0.000 1.339 263 L HN -0.341 nan 8.230 nan 0.000 0.409 264 T N 0.074 114.637 114.554 0.014 0.000 2.886 264 T HA 0.615 4.965 4.350 0.000 0.000 0.292 264 T C -0.390 174.341 174.700 0.052 0.000 1.012 264 T CA -0.661 61.451 62.100 0.019 0.000 0.982 264 T CB 1.906 70.720 68.868 -0.089 0.000 1.018 264 T HN 0.669 nan 8.240 nan 0.000 0.451 265 T N 0.516 115.118 114.554 0.080 0.000 2.918 265 T HA 0.878 5.228 4.350 0.000 0.000 0.286 265 T C -0.791 174.004 174.700 0.158 0.000 1.026 265 T CA -0.885 61.210 62.100 -0.007 0.000 1.031 265 T CB 0.975 69.830 68.868 -0.022 0.000 1.046 265 T HN 0.568 nan 8.240 nan 0.000 0.479 266 F N -0.831 119.185 119.950 0.109 0.000 2.654 266 F HA 0.966 5.493 4.527 0.000 0.000 0.308 266 F C -0.485 175.353 175.800 0.062 0.000 1.108 266 F CA -1.076 56.999 58.000 0.124 0.000 0.957 266 F CB 1.050 40.177 39.000 0.212 0.000 1.309 266 F HN 1.037 nan 8.300 nan 0.000 0.446 267 A N 1.030 124.025 122.820 0.292 0.000 4.928 267 A HA 0.660 4.980 4.320 0.000 0.000 0.242 267 A C 0.132 177.797 177.584 0.136 0.000 0.976 267 A CA -0.152 51.995 52.037 0.183 0.000 0.612 267 A CB -0.290 18.759 19.000 0.080 0.000 1.867 267 A HN 0.951 nan 8.150 nan 0.000 0.907 268 K N -1.341 119.112 120.400 0.088 0.000 1.804 268 K HA -0.276 4.044 4.320 0.000 0.000 0.138 268 K C 1.530 178.163 176.600 0.056 0.000 0.925 268 K CA 1.969 58.290 56.287 0.058 0.000 0.308 268 K CB -1.675 30.847 32.500 0.038 0.000 0.710 268 K HN 0.558 nan 8.250 nan 0.000 0.806 269 S N 0.641 116.360 115.700 0.032 0.000 2.469 269 S HA -0.115 4.355 4.470 0.000 0.000 0.238 269 S C 1.697 176.313 174.600 0.027 0.000 0.998 269 S CA 1.131 59.352 58.200 0.035 0.000 0.957 269 S CB -0.243 62.976 63.200 0.032 0.000 0.764 269 S HN 0.356 nan 8.310 nan 0.000 0.514 270 I N 1.882 122.455 120.570 0.006 0.000 2.185 270 I HA -0.242 3.928 4.170 0.000 0.000 0.246 270 I C 1.714 177.838 176.117 0.012 0.000 1.088 270 I CA 1.544 62.824 61.300 -0.032 0.000 1.347 270 I CB -0.306 37.729 38.000 0.060 0.000 1.041 270 I HN 0.244 nan 8.210 nan 0.000 0.415 271 A N -0.664 122.203 122.820 0.078 0.000 2.574 271 A HA 0.545 4.865 4.320 0.000 0.000 0.283 271 A C 1.450 179.153 177.584 0.197 0.000 1.270 271 A CA 0.196 52.298 52.037 0.108 0.000 0.945 271 A CB -1.004 18.080 19.000 0.140 0.000 1.127 271 A HN 0.676 nan 8.150 nan 0.000 0.522 272 G N -0.412 108.477 108.800 0.150 0.000 2.451 272 G HA2 0.136 4.096 3.960 0.000 0.000 0.296 272 G HA3 0.136 4.096 3.960 0.000 0.000 0.296 272 G C 1.274 176.305 174.900 0.218 0.000 0.922 272 G CA 1.084 46.280 45.100 0.160 0.000 1.074 272 G HN 2.114 nan 8.290 nan 0.000 0.509 273 G N -2.649 106.248 108.800 0.161 0.000 2.159 273 G HA2 0.049 4.009 3.960 0.000 0.000 0.170 273 G HA3 0.049 4.009 3.960 0.000 0.000 0.170 273 G C -0.046 174.697 174.900 -0.262 0.000 1.007 273 G CA -0.064 45.020 45.100 -0.028 0.000 0.672 273 G HN 1.055 nan 8.290 nan 0.000 0.507 274 F N 0.034 119.994 119.950 0.017 0.000 2.565 274 F HA 0.575 5.102 4.527 0.000 0.000 0.313 274 F C -2.263 173.545 175.800 0.012 0.000 1.091 274 F CA -2.775 55.233 58.000 0.013 0.000 0.915 274 F CB 1.926 40.935 39.000 0.015 0.000 1.208 274 F HN -0.205 nan 8.300 nan 0.000 0.453 275 P HA 0.149 nan 4.420 nan 0.000 0.252 275 P C -1.055 176.304 177.300 0.098 0.000 1.183 275 P CA 0.614 63.763 63.100 0.081 0.000 0.973 275 P CB 0.098 31.811 31.700 0.023 0.000 0.990 276 L N 2.646 123.927 121.223 0.097 0.000 2.556 276 L HA 0.817 5.157 4.340 0.000 0.000 0.257 276 L C -1.620 175.298 176.870 0.080 0.000 0.955 276 L CA -0.539 54.354 54.840 0.088 0.000 0.850 276 L CB 1.976 44.096 42.059 0.101 0.000 1.398 276 L HN 0.321 nan 8.230 nan 0.000 0.412 277 A N 1.921 124.756 122.820 0.024 0.000 2.599 277 A HA 1.013 5.333 4.320 0.000 0.000 0.290 277 A C -0.767 176.629 177.584 -0.313 0.000 1.101 277 A CA -0.039 51.949 52.037 -0.081 0.000 0.674 277 A CB 1.415 20.367 19.000 -0.081 0.000 1.277 277 A HN 1.517 nan 8.150 nan 0.000 0.419 278 G N -1.573 106.705 108.800 -0.871 0.000 2.506 278 G HA2 0.635 4.595 3.960 0.000 0.000 0.292 278 G HA3 0.635 4.595 3.960 0.000 0.000 0.292 278 G C -2.066 172.153 174.900 -1.135 0.000 1.425 278 G CA -0.055 44.447 45.100 -0.997 0.000 0.788 278 G HN 1.451 nan 8.290 nan 0.000 0.490 279 V N 0.258 119.857 119.914 -0.526 0.000 2.577 279 V HA 0.712 4.832 4.120 0.000 0.000 0.303 279 V C -0.342 175.742 176.094 -0.016 0.000 1.042 279 V CA -0.563 61.596 62.300 -0.235 0.000 0.872 279 V CB 1.863 33.607 31.823 -0.132 0.000 0.998 279 V HN 0.835 nan 8.190 nan 0.000 0.423 280 T N 3.538 118.144 114.554 0.086 0.000 2.812 280 T HA 0.818 5.168 4.350 0.000 0.000 0.282 280 T C 0.176 174.908 174.700 0.053 0.000 0.990 280 T CA -0.298 61.865 62.100 0.106 0.000 0.960 280 T CB 1.667 70.614 68.868 0.133 0.000 0.948 280 T HN 1.079 nan 8.240 nan 0.000 0.438 281 G N 1.349 110.188 108.800 0.065 0.000 2.649 281 G HA2 0.562 4.522 3.960 0.000 0.000 0.290 281 G HA3 0.562 4.522 3.960 0.000 0.000 0.290 281 G C -1.139 173.843 174.900 0.137 0.000 1.426 281 G CA -1.070 44.084 45.100 0.090 0.000 0.794 281 G HN 0.699 nan 8.290 nan 0.000 0.483 282 R N 0.274 120.870 120.500 0.159 0.000 2.485 282 R HA 0.199 4.539 4.340 0.000 0.000 0.304 282 R C 1.747 178.077 176.300 0.050 0.000 0.934 282 R CA 0.738 56.898 56.100 0.100 0.000 1.102 282 R CB 0.423 30.620 30.300 -0.170 0.000 0.906 282 R HN 0.672 nan 8.270 nan 0.000 0.407 283 A N 4.813 127.681 122.820 0.081 0.000 1.903 283 A HA -0.281 4.039 4.320 0.000 0.000 0.219 283 A C 1.699 179.291 177.584 0.012 0.000 1.191 283 A CA 2.043 54.109 52.037 0.049 0.000 0.638 283 A CB -0.371 18.664 19.000 0.059 0.000 0.823 283 A HN 0.887 nan 8.150 nan 0.000 0.451 284 E N -0.437 119.754 120.200 -0.015 0.000 2.085 284 E HA -0.109 4.242 4.350 0.000 0.000 0.194 284 E C 2.002 178.586 176.600 -0.027 0.000 0.994 284 E CA 1.261 57.644 56.400 -0.028 0.000 0.801 284 E CB -0.604 29.064 29.700 -0.054 0.000 0.743 284 E HN 0.379 nan 8.360 nan 0.000 0.453 285 V N 0.645 120.538 119.914 -0.034 0.000 2.307 285 V HA -0.256 3.864 4.120 0.000 0.000 0.245 285 V C 2.159 178.247 176.094 -0.011 0.000 1.045 285 V CA 1.592 63.876 62.300 -0.027 0.000 1.024 285 V CB -0.432 31.371 31.823 -0.033 0.000 0.651 285 V HN 0.311 nan 8.190 nan 0.000 0.449 286 M N -0.229 119.372 119.600 0.002 0.000 2.202 286 M HA -0.175 4.305 4.480 0.000 0.000 0.262 286 M C 1.696 178.000 176.300 0.007 0.000 1.063 286 M CA 1.564 56.869 55.300 0.010 0.000 1.097 286 M CB -1.231 31.384 32.600 0.025 0.000 1.382 286 M HN 0.342 nan 8.290 nan 0.000 0.413 287 D N 0.147 120.550 120.400 0.005 0.000 2.355 287 D HA 0.130 4.770 4.640 0.000 0.000 0.218 287 D C 1.880 178.178 176.300 -0.003 0.000 1.004 287 D CA 0.580 54.582 54.000 0.004 0.000 0.880 287 D CB 0.016 40.819 40.800 0.005 0.000 0.911 287 D HN 0.264 nan 8.370 nan 0.000 0.528 288 A N 0.294 123.109 122.820 -0.008 0.000 1.978 288 A HA -0.106 4.215 4.320 0.000 0.000 0.220 288 A C 1.319 178.896 177.584 -0.011 0.000 1.170 288 A CA 0.620 52.650 52.037 -0.012 0.000 0.636 288 A CB -0.256 18.734 19.000 -0.016 0.000 0.810 288 A HN 0.100 nan 8.150 nan 0.000 0.448 289 V N 0.682 120.591 119.914 -0.008 0.000 2.555 289 V HA 0.405 4.525 4.120 0.000 0.000 0.286 289 V C 0.969 177.060 176.094 -0.005 0.000 1.044 289 V CA -0.472 61.823 62.300 -0.009 0.000 1.026 289 V CB 0.296 32.114 31.823 -0.008 0.000 0.981 289 V HN 0.548 nan 8.190 nan 0.000 0.480 290 A N 8.457 131.273 122.820 -0.006 0.000 2.466 290 A HA 0.447 4.768 4.320 0.000 0.000 0.238 290 A C -1.700 175.883 177.584 -0.002 0.000 1.074 290 A CA -0.971 51.063 52.037 -0.005 0.000 0.774 290 A CB -0.384 18.612 19.000 -0.007 0.000 1.015 290 A HN 0.763 nan 8.150 nan 0.000 0.498 291 P HA 0.187 nan 4.420 nan 0.000 0.264 291 P C 0.759 178.059 177.300 0.000 0.000 1.193 291 P CA 1.374 64.475 63.100 0.000 0.000 0.763 291 P CB 0.655 32.353 31.700 -0.003 0.000 0.810 292 G N 2.541 111.344 108.800 0.005 0.000 2.175 292 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 292 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 292 G C 0.958 175.861 174.900 0.006 0.000 0.982 292 G CA 0.135 45.238 45.100 0.005 0.000 0.641 292 G HN 0.790 nan 8.290 nan 0.000 0.527 293 G N -0.454 108.348 108.800 0.004 0.000 2.777 293 G HA2 0.495 4.455 3.960 0.000 0.000 0.211 293 G HA3 0.495 4.455 3.960 0.000 0.000 0.211 293 G C 0.611 175.513 174.900 0.004 0.000 1.149 293 G CA 0.453 45.552 45.100 -0.000 0.000 0.785 293 G HN 0.546 nan 8.290 nan 0.000 0.536 294 L N -0.153 121.079 121.223 0.015 0.000 2.342 294 L HA 0.781 5.121 4.340 0.000 0.000 0.271 294 L C 0.255 177.150 176.870 0.042 0.000 1.008 294 L CA -0.550 54.304 54.840 0.023 0.000 0.818 294 L CB 2.280 44.356 42.059 0.027 0.000 1.296 294 L HN 0.193 nan 8.230 nan 0.000 0.427 295 G N 0.761 109.591 108.800 0.050 0.000 2.326 295 G HA2 0.419 4.379 3.960 0.000 0.000 0.478 295 G HA3 0.419 4.379 3.960 0.000 0.000 0.478 295 G C -1.258 173.681 174.900 0.066 0.000 1.551 295 G CA -0.270 44.874 45.100 0.075 0.000 0.946 295 G HN 0.922 nan 8.290 nan 0.000 0.671 296 G N -0.745 108.112 108.800 0.094 0.000 2.696 296 G HA2 0.689 4.650 3.960 0.000 0.000 0.295 296 G HA3 0.689 4.650 3.960 0.000 0.000 0.295 296 G C 0.738 175.699 174.900 0.103 0.000 1.398 296 G CA 0.818 45.964 45.100 0.076 0.000 0.920 296 G HN 1.011 nan 8.290 nan 0.000 0.492 297 T N 0.500 115.068 114.554 0.023 0.000 2.665 297 T HA -0.192 4.158 4.350 0.000 0.000 0.268 297 T C 1.538 176.356 174.700 0.197 0.000 1.035 297 T CA 1.973 64.079 62.100 0.011 0.000 1.151 297 T CB -0.281 68.427 68.868 -0.267 0.000 0.862 297 T HN 0.468 nan 8.240 nan 0.000 0.438 298 Y N 1.060 121.487 120.300 0.212 0.000 2.466 298 Y HA 0.602 5.152 4.550 0.000 0.000 0.272 298 Y C 1.370 177.419 175.900 0.248 0.000 1.169 298 Y CA -1.427 56.816 58.100 0.240 0.000 1.285 298 Y CB -0.904 37.631 38.460 0.125 0.000 1.078 298 Y HN 0.128 nan 8.280 nan 0.000 0.523 299 A N 0.806 123.841 122.820 0.359 0.000 2.600 299 A HA 0.289 4.609 4.320 0.000 0.000 0.244 299 A C 1.640 179.413 177.584 0.315 0.000 1.016 299 A CA 0.976 53.178 52.037 0.274 0.000 0.778 299 A CB -0.853 18.292 19.000 0.243 0.000 0.920 299 A HN 0.987 nan 8.150 nan 0.000 0.513 300 G N 2.705 111.577 108.800 0.120 0.000 2.356 300 G HA2 -0.304 3.656 3.960 0.000 0.000 0.296 300 G HA3 -0.304 3.656 3.960 0.000 0.000 0.296 300 G C 0.283 175.361 174.900 0.297 0.000 1.022 300 G CA 0.384 45.482 45.100 -0.004 0.000 0.961 300 G HN 1.335 nan 8.290 nan 0.000 0.510 301 N N 0.293 119.151 118.700 0.264 0.000 2.219 301 N HA -0.008 4.733 4.740 0.000 0.000 0.263 301 N C -0.231 175.365 175.510 0.144 0.000 1.269 301 N CA -0.143 53.051 53.050 0.239 0.000 0.831 301 N CB 0.784 39.364 38.487 0.154 0.000 1.059 301 N HN 0.102 nan 8.380 nan 0.000 0.475 302 P HA -0.186 nan 4.420 nan 0.000 0.216 302 P C 1.487 178.760 177.300 -0.045 0.000 1.167 302 P CA 1.607 64.609 63.100 -0.164 0.000 0.914 302 P CB 0.172 31.620 31.700 -0.419 0.000 0.793 303 I N -1.101 119.445 120.570 -0.040 0.000 2.226 303 I HA -0.257 3.914 4.170 0.000 0.000 0.245 303 I C 2.361 178.419 176.117 -0.099 0.000 1.100 303 I CA 1.541 62.804 61.300 -0.062 0.000 1.374 303 I CB -0.885 37.104 38.000 -0.017 0.000 1.057 303 I HN -0.086 nan 8.210 nan 0.000 0.413 304 A N 0.018 122.835 122.820 -0.006 0.000 1.908 304 A HA -0.242 4.078 4.320 0.000 0.000 0.218 304 A C 2.476 180.049 177.584 -0.018 0.000 1.181 304 A CA 1.896 53.944 52.037 0.019 0.000 0.627 304 A CB -1.233 17.831 19.000 0.107 0.000 0.818 304 A HN 0.542 nan 8.150 nan 0.000 0.445 305 C N -0.948 118.360 119.300 0.014 0.000 2.413 305 C HA -0.106 4.354 4.460 0.000 0.000 0.277 305 C C 2.907 177.886 174.990 -0.017 0.000 1.228 305 C CA 1.372 60.402 59.018 0.019 0.000 1.731 305 C CB -1.364 26.435 27.740 0.099 0.000 2.042 305 C HN 0.702 nan 8.230 nan 0.000 0.468 306 V N 0.903 120.797 119.914 -0.035 0.000 2.594 306 V HA -0.072 4.048 4.120 0.000 0.000 0.253 306 V C 2.369 178.396 176.094 -0.111 0.000 1.069 306 V CA 2.220 64.486 62.300 -0.056 0.000 1.082 306 V CB -1.355 30.434 31.823 -0.057 0.000 0.680 306 V HN 0.439 nan 8.190 nan 0.000 0.469 307 A N 0.753 123.459 122.820 -0.190 0.000 1.902 307 A HA 0.103 4.423 4.320 0.000 0.000 0.217 307 A C 2.530 180.043 177.584 -0.120 0.000 1.181 307 A CA 2.307 54.190 52.037 -0.256 0.000 0.623 307 A CB -1.103 17.581 19.000 -0.528 0.000 0.818 307 A HN 1.004 nan 8.150 nan 0.000 0.443 308 A N -0.265 122.511 122.820 -0.074 0.000 1.898 308 A HA -0.006 4.314 4.320 0.000 0.000 0.216 308 A C 2.165 179.713 177.584 -0.060 0.000 1.181 308 A CA 1.426 53.435 52.037 -0.048 0.000 0.620 308 A CB -0.603 18.377 19.000 -0.033 0.000 0.819 308 A HN 0.463 nan 8.150 nan 0.000 0.442 309 L N -0.930 120.261 121.223 -0.053 0.000 2.046 309 L HA -0.202 4.138 4.340 0.000 0.000 0.208 309 L C 2.670 179.514 176.870 -0.045 0.000 1.077 309 L CA 1.741 56.554 54.840 -0.044 0.000 0.747 309 L CB -0.449 41.595 42.059 -0.025 0.000 0.896 309 L HN 0.368 nan 8.230 nan 0.000 0.432 310 E N -0.040 120.127 120.200 -0.056 0.000 2.106 310 E HA -0.150 4.200 4.350 0.000 0.000 0.192 310 E C 2.105 178.664 176.600 -0.069 0.000 0.984 310 E CA 0.955 57.317 56.400 -0.063 0.000 0.806 310 E CB -0.127 29.526 29.700 -0.080 0.000 0.750 310 E HN 0.196 nan 8.360 nan 0.000 0.458 311 V N 0.493 120.377 119.914 -0.051 0.000 2.427 311 V HA -0.222 3.898 4.120 0.000 0.000 0.248 311 V C 2.342 178.496 176.094 0.101 0.000 1.051 311 V CA 1.428 63.731 62.300 0.006 0.000 1.048 311 V CB -0.401 31.449 31.823 0.045 0.000 0.666 311 V HN 0.302 nan 8.190 nan 0.000 0.456 312 L N -0.660 120.571 121.223 0.013 0.000 2.093 312 L HA -0.169 4.171 4.340 0.000 0.000 0.208 312 L C 2.576 179.474 176.870 0.047 0.000 1.085 312 L CA 1.568 56.407 54.840 -0.002 0.000 0.755 312 L CB -0.571 41.440 42.059 -0.079 0.000 0.904 312 L HN 0.294 nan 8.230 nan 0.000 0.435 313 K N -0.232 120.174 120.400 0.011 0.000 2.002 313 K HA -0.152 4.169 4.320 0.000 0.000 0.209 313 K C 2.047 178.654 176.600 0.012 0.000 1.048 313 K CA 1.337 57.627 56.287 0.005 0.000 0.930 313 K CB -0.378 32.113 32.500 -0.015 0.000 0.714 313 K HN 0.055 nan 8.250 nan 0.000 0.438 314 V N 1.097 120.995 119.914 -0.027 0.000 2.324 314 V HA -0.272 3.848 4.120 0.000 0.000 0.250 314 V C 2.044 178.105 176.094 -0.056 0.000 1.060 314 V CA 1.835 64.078 62.300 -0.094 0.000 1.042 314 V CB -0.561 31.088 31.823 -0.289 0.000 0.650 314 V HN 0.192 nan 8.190 nan 0.000 0.450 315 F N 0.388 120.281 119.950 -0.096 0.000 2.126 315 F HA -0.191 4.336 4.527 0.000 0.000 0.299 315 F C 2.489 178.256 175.800 -0.055 0.000 1.096 315 F CA 2.124 60.078 58.000 -0.076 0.000 1.255 315 F CB -0.221 38.724 39.000 -0.092 0.000 0.997 315 F HN 0.192 nan 8.300 nan 0.000 0.479 316 E N 0.039 120.322 120.200 0.139 0.000 2.112 316 E HA -0.160 4.190 4.350 0.000 0.000 0.190 316 E C 1.979 178.597 176.600 0.030 0.000 0.979 316 E CA 1.337 57.778 56.400 0.069 0.000 0.814 316 E CB -0.210 29.516 29.700 0.044 0.000 0.762 316 E HN 0.447 nan 8.360 nan 0.000 0.460 317 Q N -0.216 119.593 119.800 0.015 0.000 2.137 317 Q HA 0.003 4.344 4.340 0.000 0.000 0.198 317 Q C 1.234 177.230 176.000 -0.007 0.000 0.960 317 Q CA 1.176 56.981 55.803 0.003 0.000 0.847 317 Q CB 0.160 28.900 28.738 0.003 0.000 0.915 317 Q HN 0.305 nan 8.270 nan 0.000 0.448 318 E N 0.431 120.614 120.200 -0.029 0.000 2.444 318 E HA 0.075 4.425 4.350 0.000 0.000 0.191 318 E C -0.427 176.136 176.600 -0.061 0.000 1.041 318 E CA -0.300 56.075 56.400 -0.043 0.000 0.883 318 E CB 0.043 29.712 29.700 -0.051 0.000 1.024 318 E HN 0.290 nan 8.360 nan 0.000 0.470 319 N N 0.884 119.561 118.700 -0.038 0.000 2.693 319 N HA -0.228 4.512 4.740 0.000 0.000 0.249 319 N C 0.893 176.369 175.510 -0.057 0.000 1.119 319 N CA -0.230 52.804 53.050 -0.025 0.000 0.717 319 N CB -0.650 37.826 38.487 -0.018 0.000 1.071 319 N HN 0.294 nan 8.380 nan 0.000 0.555 320 L N 0.037 121.168 121.223 -0.153 0.000 2.197 320 L HA -0.232 4.108 4.340 0.000 0.000 0.215 320 L C 2.297 179.122 176.870 -0.076 0.000 1.095 320 L CA 1.316 55.989 54.840 -0.277 0.000 0.764 320 L CB -0.340 41.187 42.059 -0.886 0.000 0.897 320 L HN 0.406 nan 8.230 nan 0.000 0.436 321 L N -0.758 120.520 121.223 0.092 0.000 2.141 321 L HA -0.223 4.117 4.340 0.000 0.000 0.209 321 L C 2.651 179.547 176.870 0.043 0.000 1.094 321 L CA 0.943 55.860 54.840 0.127 0.000 0.763 321 L CB -0.296 41.837 42.059 0.124 0.000 0.908 321 L HN 0.313 nan 8.230 nan 0.000 0.437 322 Q N 0.661 120.471 119.800 0.016 0.000 2.020 322 Q HA -0.153 4.187 4.340 0.000 0.000 0.198 322 Q C 2.097 178.089 176.000 -0.014 0.000 0.974 322 Q CA 1.595 57.399 55.803 0.001 0.000 0.829 322 Q CB 0.014 28.750 28.738 -0.003 0.000 0.894 322 Q HN 0.217 nan 8.270 nan 0.000 0.433 323 K N -0.056 120.324 120.400 -0.032 0.000 2.113 323 K HA -0.168 4.152 4.320 0.000 0.000 0.208 323 K C 1.999 178.575 176.600 -0.041 0.000 1.047 323 K CA 1.102 57.363 56.287 -0.044 0.000 0.928 323 K CB -0.309 32.150 32.500 -0.069 0.000 0.716 323 K HN 0.300 nan 8.250 nan 0.000 0.446 324 A N 2.354 125.154 122.820 -0.033 0.000 1.865 324 A HA -0.228 4.092 4.320 0.000 0.000 0.217 324 A C 1.848 179.421 177.584 -0.018 0.000 1.191 324 A CA 1.777 53.800 52.037 -0.024 0.000 0.623 324 A CB -0.558 18.446 19.000 0.007 0.000 0.826 324 A HN 0.282 nan 8.150 nan 0.000 0.444 325 N N 0.520 119.215 118.700 -0.008 0.000 2.149 325 N HA -0.144 4.596 4.740 0.000 0.000 0.188 325 N C 1.135 176.639 175.510 -0.009 0.000 1.019 325 N CA 1.650 54.696 53.050 -0.005 0.000 0.857 325 N CB -0.461 38.026 38.487 0.000 0.000 0.997 325 N HN 0.511 nan 8.380 nan 0.000 0.426 326 D N 1.160 121.552 120.400 -0.013 0.000 2.085 326 D HA -0.098 4.542 4.640 0.000 0.000 0.199 326 D C 2.163 178.452 176.300 -0.019 0.000 0.981 326 D CA 0.310 54.302 54.000 -0.014 0.000 0.834 326 D CB -0.665 40.126 40.800 -0.015 0.000 0.992 326 D HN 0.081 nan 8.370 nan 0.000 0.457 327 L N 1.416 122.621 121.223 -0.030 0.000 2.064 327 L HA -0.152 4.188 4.340 0.000 0.000 0.216 327 L C 2.133 178.980 176.870 -0.038 0.000 1.077 327 L CA 2.477 57.292 54.840 -0.043 0.000 0.766 327 L CB -1.041 40.979 42.059 -0.066 0.000 0.890 327 L HN 0.092 nan 8.230 nan 0.000 0.435 328 G N -1.716 107.066 108.800 -0.029 0.000 2.421 328 G HA2 -0.338 3.622 3.960 0.000 0.000 0.216 328 G HA3 -0.338 3.622 3.960 0.000 0.000 0.216 328 G C 1.482 176.376 174.900 -0.010 0.000 1.171 328 G CA 0.811 45.900 45.100 -0.018 0.000 0.775 328 G HN 0.492 nan 8.290 nan 0.000 0.543 329 Q N 0.723 120.518 119.800 -0.008 0.000 2.084 329 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 329 Q C 2.489 178.486 176.000 -0.004 0.000 0.978 329 Q CA 1.644 57.445 55.803 -0.003 0.000 0.844 329 Q CB -0.273 28.463 28.738 -0.002 0.000 0.898 329 Q HN 0.488 nan 8.270 nan 0.000 0.426 330 K N -0.243 120.154 120.400 -0.006 0.000 2.009 330 K HA -0.144 4.176 4.320 0.000 0.000 0.210 330 K C 2.188 178.789 176.600 0.001 0.000 1.049 330 K CA 1.539 57.825 56.287 -0.002 0.000 0.929 330 K CB -0.366 32.132 32.500 -0.002 0.000 0.714 330 K HN 0.232 nan 8.250 nan 0.000 0.440 331 L N 1.340 122.561 121.223 -0.003 0.000 1.989 331 L HA -0.262 4.078 4.340 0.000 0.000 0.211 331 L C 2.484 179.352 176.870 -0.004 0.000 1.071 331 L CA 1.578 56.420 54.840 0.004 0.000 0.749 331 L CB -0.485 41.568 42.059 -0.010 0.000 0.890 331 L HN 0.204 nan 8.230 nan 0.000 0.431 332 K N -0.080 120.316 120.400 -0.006 0.000 2.015 332 K HA -0.228 4.092 4.320 0.000 0.000 0.216 332 K C 1.777 178.370 176.600 -0.012 0.000 1.052 332 K CA 1.995 58.276 56.287 -0.009 0.000 0.937 332 K CB -0.370 32.129 32.500 -0.002 0.000 0.719 332 K HN 0.360 nan 8.250 nan 0.000 0.446 333 D N -0.086 120.309 120.400 -0.007 0.000 2.092 333 D HA -0.150 4.490 4.640 0.000 0.000 0.193 333 D C 2.027 178.319 176.300 -0.013 0.000 0.994 333 D CA 1.636 55.631 54.000 -0.008 0.000 0.828 333 D CB -0.695 40.103 40.800 -0.003 0.000 0.963 333 D HN 0.403 nan 8.370 nan 0.000 0.450 334 G N 0.878 109.672 108.800 -0.010 0.000 2.469 334 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 334 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 334 G C 1.864 176.741 174.900 -0.037 0.000 1.136 334 G CA 0.493 45.585 45.100 -0.014 0.000 0.759 334 G HN 0.237 nan 8.290 nan 0.000 0.562 335 L N -0.307 120.888 121.223 -0.047 0.000 2.044 335 L HA 0.103 4.443 4.340 0.000 0.000 0.205 335 L C 2.865 179.684 176.870 -0.084 0.000 1.075 335 L CA 0.336 55.121 54.840 -0.092 0.000 0.747 335 L CB -0.381 41.626 42.059 -0.088 0.000 0.903 335 L HN 0.155 nan 8.230 nan 0.000 0.435 336 L N -0.278 120.916 121.223 -0.048 0.000 2.129 336 L HA -0.249 4.091 4.340 0.000 0.000 0.212 336 L C 2.813 179.666 176.870 -0.028 0.000 1.087 336 L CA 1.082 55.903 54.840 -0.031 0.000 0.757 336 L CB -0.729 41.321 42.059 -0.014 0.000 0.896 336 L HN 0.280 nan 8.230 nan 0.000 0.434 337 A N 0.571 123.373 122.820 -0.030 0.000 1.841 337 A HA -0.167 4.153 4.320 0.000 0.000 0.214 337 A C 2.128 179.698 177.584 -0.023 0.000 1.195 337 A CA 1.499 53.523 52.037 -0.022 0.000 0.611 337 A CB -0.680 18.309 19.000 -0.018 0.000 0.835 337 A HN 0.349 nan 8.150 nan 0.000 0.443 338 I N 0.118 120.663 120.570 -0.041 0.000 2.700 338 I HA -0.241 3.930 4.170 0.000 0.000 0.261 338 I C 2.583 178.714 176.117 0.022 0.000 1.219 338 I CA 0.775 62.067 61.300 -0.014 0.000 1.463 338 I CB -0.209 37.709 38.000 -0.137 0.000 1.092 338 I HN 0.364 nan 8.210 nan 0.000 0.452 339 A N 0.231 123.033 122.820 -0.030 0.000 2.119 339 A HA -0.085 4.235 4.320 0.000 0.000 0.216 339 A C 2.169 179.767 177.584 0.023 0.000 1.152 339 A CA 0.821 52.862 52.037 0.006 0.000 0.708 339 A CB -0.184 18.807 19.000 -0.014 0.000 0.805 339 A HN 0.286 nan 8.150 nan 0.000 0.460 340 E N 0.333 120.529 120.200 -0.005 0.000 2.028 340 E HA -0.174 4.176 4.350 0.000 0.000 0.191 340 E C 1.733 178.296 176.600 -0.061 0.000 0.988 340 E CA 1.335 57.723 56.400 -0.020 0.000 0.799 340 E CB -0.332 29.353 29.700 -0.025 0.000 0.755 340 E HN 0.694 nan 8.360 nan 0.000 0.447 341 K N 0.342 120.661 120.400 -0.135 0.000 2.525 341 K HA -0.057 4.263 4.320 0.000 0.000 0.192 341 K C -0.243 175.982 176.600 -0.624 0.000 1.029 341 K CA 0.494 56.573 56.287 -0.346 0.000 1.029 341 K CB 0.206 32.461 32.500 -0.407 0.000 0.814 341 K HN 0.102 nan 8.250 nan 0.000 0.503 342 H N -0.502 118.607 119.070 0.065 0.000 3.172 342 H HA 0.165 4.721 4.556 0.000 0.000 0.322 342 H C -2.418 172.978 175.328 0.113 0.000 1.003 342 H CA -2.015 54.105 56.048 0.121 0.000 1.466 342 H CB 2.021 31.919 29.762 0.227 0.000 1.673 342 H HN -0.040 nan 8.280 nan 0.000 0.512 343 P HA -0.038 nan 4.420 nan 0.000 0.236 343 P C 1.012 178.442 177.300 0.218 0.000 1.177 343 P CA 0.624 63.826 63.100 0.170 0.000 0.773 343 P CB 0.645 32.420 31.700 0.126 0.000 0.878 344 E N -0.034 120.317 120.200 0.252 0.000 2.153 344 E HA -0.089 4.261 4.350 0.000 0.000 0.194 344 E C 0.718 177.449 176.600 0.218 0.000 0.988 344 E CA 0.670 57.215 56.400 0.242 0.000 0.811 344 E CB -0.779 29.056 29.700 0.225 0.000 0.746 344 E HN 0.323 nan 8.360 nan 0.000 0.466 345 I N 1.381 122.080 120.570 0.216 0.000 2.278 345 I HA 0.056 4.226 4.170 0.000 0.000 0.300 345 I C 1.454 177.615 176.117 0.075 0.000 1.174 345 I CA -0.189 61.163 61.300 0.087 0.000 1.347 345 I CB 0.598 38.606 38.000 0.014 0.000 1.473 345 I HN 0.084 nan 8.210 nan 0.000 0.595 346 G N 4.205 113.022 108.800 0.029 0.000 2.448 346 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 346 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 346 G C 0.228 175.170 174.900 0.070 0.000 1.135 346 G CA 0.515 45.742 45.100 0.212 0.000 0.784 346 G HN 0.591 nan 8.290 nan 0.000 0.543 347 D N -1.636 118.709 120.400 -0.092 0.000 2.803 347 D HA 0.404 5.044 4.640 0.000 0.000 0.218 347 D C -1.364 174.895 176.300 -0.068 0.000 1.245 347 D CA -0.506 53.464 54.000 -0.051 0.000 0.821 347 D CB 2.042 42.809 40.800 -0.054 0.000 1.626 347 D HN -0.123 nan 8.370 nan 0.000 0.487 348 V N 4.367 124.263 119.914 -0.029 0.000 2.380 348 V HA 0.564 4.684 4.120 0.000 0.000 0.286 348 V C 0.082 176.172 176.094 -0.006 0.000 1.015 348 V CA -0.549 61.730 62.300 -0.034 0.000 0.834 348 V CB 1.013 32.817 31.823 -0.033 0.000 1.009 348 V HN 0.613 nan 8.190 nan 0.000 0.428 349 R N 3.230 123.729 120.500 -0.002 0.000 3.018 349 R HA 1.015 5.355 4.340 0.000 0.000 0.243 349 R C -0.131 176.196 176.300 0.045 0.000 1.315 349 R CA -0.735 55.382 56.100 0.029 0.000 1.039 349 R CB 2.262 32.593 30.300 0.051 0.000 1.315 349 R HN 0.906 nan 8.270 nan 0.000 0.492 350 G N 0.046 108.882 108.800 0.060 0.000 2.301 350 G HA2 0.212 4.172 3.960 0.000 0.000 0.290 350 G HA3 0.212 4.172 3.960 0.000 0.000 0.290 350 G C -2.038 172.884 174.900 0.037 0.000 1.669 350 G CA -0.943 44.199 45.100 0.070 0.000 0.945 350 G HN 0.465 nan 8.290 nan 0.000 0.710 351 L N 2.326 123.558 121.223 0.014 0.000 2.313 351 L HA 0.637 4.977 4.340 0.000 0.000 0.283 351 L C 1.308 178.171 176.870 -0.012 0.000 1.013 351 L CA 0.837 55.677 54.840 -0.000 0.000 0.816 351 L CB 1.195 43.247 42.059 -0.011 0.000 1.236 351 L HN 2.140 nan 8.230 nan 0.000 0.419 352 G N 3.649 112.447 108.800 -0.004 0.000 2.583 352 G HA2 -0.385 3.575 3.960 0.000 0.000 0.292 352 G HA3 -0.385 3.575 3.960 0.000 0.000 0.292 352 G C 0.555 175.450 174.900 -0.008 0.000 1.203 352 G CA 0.393 45.488 45.100 -0.008 0.000 0.987 352 G HN 1.084 nan 8.290 nan 0.000 0.554 353 A N -0.573 122.238 122.820 -0.016 0.000 2.379 353 A HA 0.653 4.973 4.320 0.000 0.000 0.236 353 A C 1.312 178.901 177.584 0.008 0.000 1.272 353 A CA 1.163 53.189 52.037 -0.018 0.000 0.886 353 A CB -0.090 18.889 19.000 -0.035 0.000 0.962 353 A HN 0.920 nan 8.150 nan 0.000 0.504 354 M N 2.012 121.614 119.600 0.004 0.000 3.347 354 M HA 0.319 4.799 4.480 0.000 0.000 0.260 354 M C -1.360 175.069 176.300 0.216 0.000 1.362 354 M CA -0.142 55.172 55.300 0.023 0.000 1.497 354 M CB -0.337 32.105 32.600 -0.264 0.000 1.080 354 M HN 0.062 nan 8.290 nan 0.000 0.592 355 I N 2.022 122.747 120.570 0.257 0.000 2.498 355 I HA 0.777 4.947 4.170 0.000 0.000 0.301 355 I C 0.130 176.304 176.117 0.095 0.000 0.984 355 I CA -0.581 60.821 61.300 0.170 0.000 1.204 355 I CB 1.233 39.262 38.000 0.049 0.000 1.362 355 I HN 0.586 nan 8.210 nan 0.000 0.471 356 A N 6.169 128.989 122.820 -0.000 0.000 2.609 356 A HA 0.888 5.209 4.320 0.000 0.000 0.291 356 A C -1.098 176.403 177.584 -0.138 0.000 1.096 356 A CA -0.548 51.378 52.037 -0.185 0.000 0.684 356 A CB 2.139 20.905 19.000 -0.390 0.000 1.282 356 A HN 0.676 nan 8.150 nan 0.000 0.412 357 I N -2.103 118.365 120.570 -0.170 0.000 2.686 357 I HA 0.790 4.960 4.170 0.000 0.000 0.295 357 I C -0.680 175.324 176.117 -0.188 0.000 1.114 357 I CA -0.495 60.716 61.300 -0.149 0.000 1.038 357 I CB 2.251 40.179 38.000 -0.119 0.000 1.238 357 I HN 0.713 nan 8.210 nan 0.000 0.420 358 E N 6.074 126.119 120.200 -0.257 0.000 2.155 358 E HA 0.508 4.858 4.350 0.000 0.000 0.264 358 E C -1.419 174.828 176.600 -0.587 0.000 0.886 358 E CA -0.759 55.404 56.400 -0.394 0.000 0.752 358 E CB 1.548 30.983 29.700 -0.442 0.000 1.133 358 E HN 0.670 nan 8.360 nan 0.000 0.414 359 L N 5.237 126.248 121.223 -0.353 0.000 2.349 359 L HA 0.407 4.747 4.340 0.000 0.000 0.275 359 L C -0.295 176.452 176.870 -0.205 0.000 1.115 359 L CA -0.103 54.614 54.840 -0.204 0.000 0.820 359 L CB 0.408 42.454 42.059 -0.021 0.000 1.135 359 L HN 0.549 nan 8.230 nan 0.000 0.445 360 F N 0.365 120.373 119.950 0.096 0.000 2.577 360 F HA 0.282 4.809 4.527 0.001 0.000 0.318 360 F C 0.330 176.179 175.800 0.082 0.000 1.065 360 F CA -1.010 57.046 58.000 0.093 0.000 0.929 360 F CB 2.121 41.204 39.000 0.139 0.000 1.237 360 F HN 0.453 nan 8.300 nan 0.000 0.468 361 E N 1.663 122.029 120.200 0.278 0.000 2.104 361 E HA 0.068 4.418 4.350 0.000 0.000 0.278 361 E C -1.074 175.604 176.600 0.129 0.000 1.127 361 E CA 0.051 56.539 56.400 0.148 0.000 0.897 361 E CB 0.059 29.813 29.700 0.090 0.000 1.043 361 E HN 0.599 nan 8.360 nan 0.000 0.410 362 D N 3.583 124.056 120.400 0.122 0.000 2.699 362 D HA -0.188 4.452 4.640 0.000 0.000 0.239 362 D C 0.704 177.076 176.300 0.119 0.000 1.136 362 D CA 1.192 55.252 54.000 0.100 0.000 0.668 362 D CB -1.256 39.579 40.800 0.058 0.000 1.060 362 D HN 0.877 nan 8.370 nan 0.000 0.429 363 G N 0.428 109.347 108.800 0.198 0.000 2.225 363 G HA2 -0.377 3.583 3.960 0.000 0.000 0.272 363 G HA3 -0.377 3.583 3.960 0.000 0.000 0.272 363 G C 0.057 175.068 174.900 0.186 0.000 0.996 363 G CA 0.507 45.754 45.100 0.245 0.000 0.710 363 G HN 0.632 nan 8.290 nan 0.000 0.522 364 D N -0.626 119.843 120.400 0.115 0.000 2.365 364 D HA 0.345 4.985 4.640 0.000 0.000 0.237 364 D C 1.360 177.558 176.300 -0.169 0.000 1.190 364 D CA -0.530 53.453 54.000 -0.029 0.000 0.867 364 D CB -0.190 40.590 40.800 -0.033 0.000 1.050 364 D HN 0.494 nan 8.370 nan 0.000 0.491 365 H N 2.814 121.605 119.070 -0.467 0.000 2.570 365 H HA -0.005 4.551 4.556 0.000 0.000 0.280 365 H C 0.626 175.547 175.328 -0.678 0.000 1.038 365 H CA -0.119 55.342 56.048 -0.977 0.000 1.186 365 H CB 0.456 29.914 29.762 -0.506 0.000 1.339 365 H HN 0.364 nan 8.280 nan 0.000 0.615 366 N N 0.515 119.036 118.700 -0.300 0.000 2.294 366 N HA 0.016 4.756 4.740 0.000 0.000 0.186 366 N C -0.102 175.295 175.510 -0.188 0.000 1.107 366 N CA 0.371 53.302 53.050 -0.199 0.000 0.884 366 N CB 0.745 39.161 38.487 -0.118 0.000 1.030 366 N HN 0.262 nan 8.380 nan 0.000 0.482 367 K N 1.768 122.069 120.400 -0.165 0.000 2.484 367 K HA 0.357 4.677 4.320 0.000 0.000 0.226 367 K C -2.730 173.888 176.600 0.030 0.000 1.031 367 K CA -1.592 54.654 56.287 -0.069 0.000 1.026 367 K CB 1.800 34.288 32.500 -0.020 0.000 1.412 367 K HN -0.136 nan 8.250 nan 0.000 0.492 368 P HA -0.085 nan 4.420 nan 0.000 0.264 368 P C -0.630 176.783 177.300 0.189 0.000 1.229 368 P CA 0.029 63.270 63.100 0.234 0.000 0.780 368 P CB 0.359 32.102 31.700 0.071 0.000 0.808 369 D N 3.837 124.371 120.400 0.223 0.000 2.508 369 D HA 0.131 4.771 4.640 0.000 0.000 0.224 369 D C 1.207 177.562 176.300 0.092 0.000 1.171 369 D CA -0.024 54.051 54.000 0.125 0.000 1.006 369 D CB 0.190 41.055 40.800 0.107 0.000 1.073 369 D HN 0.232 nan 8.370 nan 0.000 0.513 370 A N 3.974 126.857 122.820 0.104 0.000 1.929 370 A HA -0.140 4.181 4.320 0.000 0.000 0.216 370 A C 2.065 179.672 177.584 0.037 0.000 1.176 370 A CA 0.922 53.022 52.037 0.103 0.000 0.628 370 A CB -0.051 19.044 19.000 0.158 0.000 0.816 370 A HN 0.427 nan 8.150 nan 0.000 0.444 371 K N -0.834 119.575 120.400 0.015 0.000 2.147 371 K HA -0.096 4.224 4.320 0.000 0.000 0.205 371 K C 1.835 178.408 176.600 -0.045 0.000 1.049 371 K CA 1.235 57.511 56.287 -0.019 0.000 0.936 371 K CB -0.313 32.175 32.500 -0.019 0.000 0.722 371 K HN 0.392 nan 8.250 nan 0.000 0.446 372 L N 1.337 122.529 121.223 -0.050 0.000 2.056 372 L HA -0.134 4.207 4.340 0.000 0.000 0.207 372 L C 1.995 178.784 176.870 -0.135 0.000 1.078 372 L CA 1.880 56.651 54.840 -0.114 0.000 0.749 372 L CB -0.736 41.252 42.059 -0.118 0.000 0.901 372 L HN 0.083 nan 8.230 nan 0.000 0.433 373 T N 0.077 114.588 114.554 -0.071 0.000 2.607 373 T HA -0.242 4.108 4.350 0.000 0.000 0.267 373 T C 1.894 176.560 174.700 -0.055 0.000 1.049 373 T CA 1.731 63.801 62.100 -0.050 0.000 1.162 373 T CB -0.745 68.121 68.868 -0.003 0.000 0.863 373 T HN 0.512 nan 8.240 nan 0.000 0.424 374 A N 1.031 123.823 122.820 -0.045 0.000 1.978 374 A HA -0.172 4.149 4.320 0.000 0.000 0.220 374 A C 2.212 179.758 177.584 -0.064 0.000 1.170 374 A CA 1.948 53.953 52.037 -0.053 0.000 0.636 374 A CB -0.633 18.334 19.000 -0.055 0.000 0.810 374 A HN 0.633 nan 8.150 nan 0.000 0.448 375 E N -0.351 119.799 120.200 -0.084 0.000 2.031 375 E HA -0.172 4.178 4.350 0.000 0.000 0.193 375 E C 1.868 178.406 176.600 -0.104 0.000 0.994 375 E CA 1.288 57.630 56.400 -0.097 0.000 0.800 375 E CB -0.148 29.474 29.700 -0.129 0.000 0.752 375 E HN 0.487 nan 8.360 nan 0.000 0.447 376 I N 1.043 121.526 120.570 -0.145 0.000 2.163 376 I HA -0.250 3.921 4.170 0.000 0.000 0.243 376 I C 2.563 178.660 176.117 -0.033 0.000 1.085 376 I CA 0.875 62.103 61.300 -0.120 0.000 1.347 376 I CB -1.247 36.671 38.000 -0.136 0.000 1.044 376 I HN 0.091 nan 8.210 nan 0.000 0.408 377 V N 1.463 121.367 119.914 -0.016 0.000 2.252 377 V HA -0.338 3.782 4.120 0.000 0.000 0.249 377 V C 2.840 178.967 176.094 0.054 0.000 1.056 377 V CA 2.229 64.547 62.300 0.030 0.000 1.022 377 V CB -1.229 30.597 31.823 0.005 0.000 0.641 377 V HN 0.503 nan 8.190 nan 0.000 0.445 378 A N -0.438 122.392 122.820 0.016 0.000 1.940 378 A HA -0.252 4.068 4.320 0.000 0.000 0.219 378 A C 2.346 179.943 177.584 0.022 0.000 1.176 378 A CA 2.044 54.097 52.037 0.027 0.000 0.631 378 A CB -0.517 18.479 19.000 -0.006 0.000 0.814 378 A HN 0.550 nan 8.150 nan 0.000 0.446 379 R N -0.699 119.797 120.500 -0.006 0.000 2.092 379 R HA -0.006 4.334 4.340 0.000 0.000 0.231 379 R C 2.471 178.765 176.300 -0.009 0.000 1.119 379 R CA 1.087 57.178 56.100 -0.015 0.000 0.970 379 R CB -0.414 29.862 30.300 -0.040 0.000 0.864 379 R HN 0.508 nan 8.270 nan 0.000 0.440 380 A N 1.190 124.007 122.820 -0.005 0.000 1.933 380 A HA -0.169 4.151 4.320 0.000 0.000 0.218 380 A C 2.103 179.677 177.584 -0.016 0.000 1.175 380 A CA 1.164 53.185 52.037 -0.026 0.000 0.628 380 A CB -0.455 18.524 19.000 -0.035 0.000 0.814 380 A HN 0.198 nan 8.150 nan 0.000 0.444 381 R N -0.341 120.175 120.500 0.026 0.000 2.115 381 R HA -0.150 4.190 4.340 0.000 0.000 0.230 381 R C 0.944 177.296 176.300 0.086 0.000 1.111 381 R CA 1.653 57.791 56.100 0.064 0.000 0.976 381 R CB -0.307 30.054 30.300 0.101 0.000 0.870 381 R HN 0.434 nan 8.270 nan 0.000 0.445 382 D N 0.646 121.069 120.400 0.038 0.000 2.178 382 D HA -0.097 4.543 4.640 0.000 0.000 0.202 382 D C 0.773 177.056 176.300 -0.027 0.000 0.974 382 D CA 1.245 55.253 54.000 0.014 0.000 0.841 382 D CB 0.079 40.881 40.800 0.002 0.000 0.953 382 D HN 0.256 nan 8.370 nan 0.000 0.478 383 K N -0.141 120.236 120.400 -0.039 0.000 2.500 383 K HA 0.294 4.614 4.320 0.000 0.000 0.206 383 K C 0.811 177.347 176.600 -0.106 0.000 1.034 383 K CA 0.175 56.419 56.287 -0.072 0.000 1.179 383 K CB 0.795 33.257 32.500 -0.064 0.000 0.884 383 K HN 0.062 nan 8.250 nan 0.000 0.493 384 G N 1.630 110.366 108.800 -0.106 0.000 2.143 384 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 384 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 384 G C -0.347 174.533 174.900 -0.033 0.000 0.991 384 G CA -0.055 44.957 45.100 -0.147 0.000 0.689 384 G HN 0.275 nan 8.290 nan 0.000 0.522 385 L N 1.564 122.755 121.223 -0.054 0.000 2.305 385 L HA 0.673 5.013 4.340 0.000 0.000 0.284 385 L C 0.019 176.812 176.870 -0.129 0.000 1.013 385 L CA -1.337 53.416 54.840 -0.145 0.000 0.819 385 L CB 0.965 42.861 42.059 -0.271 0.000 1.227 385 L HN 0.070 nan 8.230 nan 0.000 0.417 386 I N 6.962 127.444 120.570 -0.148 0.000 2.308 386 I HA 0.248 4.418 4.170 0.000 0.000 0.293 386 I C 0.047 176.152 176.117 -0.019 0.000 1.078 386 I CA 0.052 61.211 61.300 -0.235 0.000 1.292 386 I CB 0.087 37.919 38.000 -0.280 0.000 1.423 386 I HN 0.558 nan 8.210 nan 0.000 0.493 387 L N 6.551 127.816 121.223 0.069 0.000 2.298 387 L HA 0.687 5.027 4.340 0.000 0.000 0.268 387 L C -0.352 176.611 176.870 0.155 0.000 1.010 387 L CA -0.948 53.964 54.840 0.120 0.000 0.812 387 L CB 2.069 44.175 42.059 0.078 0.000 1.331 387 L HN 0.302 nan 8.230 nan 0.000 0.450 388 L N 0.120 121.381 121.223 0.064 0.000 2.422 388 L HA 0.493 4.833 4.340 0.000 0.000 0.264 388 L C -0.480 176.355 176.870 -0.057 0.000 0.984 388 L CA -0.303 54.541 54.840 0.007 0.000 0.819 388 L CB 2.541 44.596 42.059 -0.006 0.000 1.330 388 L HN 0.800 nan 8.230 nan 0.000 0.410 389 S N 0.740 116.404 115.700 -0.060 0.000 2.747 389 S HA 0.907 5.377 4.470 0.000 0.000 0.300 389 S C -0.354 174.196 174.600 -0.082 0.000 1.121 389 S CA -0.429 57.728 58.200 -0.071 0.000 0.995 389 S CB 2.175 65.361 63.200 -0.024 0.000 1.113 389 S HN 0.979 nan 8.310 nan 0.000 0.547 390 C N -2.058 117.186 119.300 -0.093 0.000 3.241 390 C HA 0.935 5.395 4.460 0.000 0.000 0.354 390 C C 0.129 175.042 174.990 -0.129 0.000 1.462 390 C CA 0.007 58.961 59.018 -0.106 0.000 1.169 390 C CB 0.114 27.772 27.740 -0.137 0.000 1.618 390 C HN 2.708 nan 8.230 nan 0.000 0.429 391 G N 0.600 109.309 108.800 -0.151 0.000 2.650 391 G HA2 0.221 4.181 3.960 0.000 0.000 0.686 391 G HA3 0.221 4.181 3.960 0.000 0.000 0.686 391 G C -1.900 172.803 174.900 -0.329 0.000 1.205 391 G CA 0.021 45.041 45.100 -0.133 0.000 0.781 391 G HN 0.902 nan 8.290 nan 0.000 0.648 392 P HA -0.082 nan 4.420 nan 0.000 0.222 392 P C 0.591 177.260 177.300 -1.051 0.000 1.147 392 P CA 1.521 64.204 63.100 -0.695 0.000 0.790 392 P CB -0.038 31.248 31.700 -0.690 0.000 0.780 393 Y N -2.381 117.693 120.300 -0.376 0.000 2.681 393 Y HA 0.248 4.798 4.550 0.000 0.000 0.267 393 Y C 0.263 176.148 175.900 -0.026 0.000 1.166 393 Y CA -0.852 57.133 58.100 -0.192 0.000 1.209 393 Y CB -0.806 37.657 38.460 0.005 0.000 1.161 393 Y HN -0.231 nan 8.280 nan 0.000 0.534 394 Y N 0.278 120.614 120.300 0.061 0.000 3.305 394 Y HA -0.351 4.199 4.550 0.000 0.000 0.214 394 Y C 0.695 176.613 175.900 0.031 0.000 1.185 394 Y CA 0.627 58.736 58.100 0.016 0.000 1.326 394 Y CB -2.296 36.157 38.460 -0.012 0.000 1.367 394 Y HN 0.522 nan 8.280 nan 0.000 0.588 395 N N -1.339 117.445 118.700 0.140 0.000 2.235 395 N HA 0.270 5.010 4.740 0.000 0.000 0.231 395 N C -0.678 174.830 175.510 -0.003 0.000 1.177 395 N CA 0.109 53.216 53.050 0.095 0.000 0.874 395 N CB 0.391 38.971 38.487 0.154 0.000 1.097 395 N HN 0.178 nan 8.380 nan 0.000 0.518 396 V N 1.339 121.230 119.914 -0.039 0.000 2.555 396 V HA 0.446 4.566 4.120 0.000 0.000 0.302 396 V C -0.101 175.900 176.094 -0.155 0.000 1.038 396 V CA -0.795 61.429 62.300 -0.127 0.000 0.887 396 V CB 2.305 34.019 31.823 -0.181 0.000 0.991 396 V HN 0.113 nan 8.190 nan 0.000 0.434 397 L N 6.020 127.141 121.223 -0.169 0.000 2.280 397 L HA 0.626 4.966 4.340 0.000 0.000 0.287 397 L C 0.224 176.916 176.870 -0.297 0.000 1.023 397 L CA -0.446 54.297 54.840 -0.161 0.000 0.819 397 L CB 1.167 43.191 42.059 -0.058 0.000 1.212 397 L HN 0.730 nan 8.230 nan 0.000 0.420 398 R N 4.148 124.407 120.500 -0.403 0.000 2.387 398 R HA 0.659 4.999 4.340 0.000 0.000 0.314 398 R C -1.075 175.025 176.300 -0.333 0.000 0.958 398 R CA -0.679 54.993 56.100 -0.714 0.000 0.846 398 R CB 1.558 31.007 30.300 -1.418 0.000 1.147 398 R HN 0.462 nan 8.270 nan 0.000 0.447 399 I N 4.781 125.234 120.570 -0.195 0.000 2.315 399 I HA 0.164 4.334 4.170 0.000 0.000 0.291 399 I C 0.161 176.280 176.117 0.004 0.000 1.006 399 I CA -0.675 60.598 61.300 -0.044 0.000 1.265 399 I CB 1.328 39.303 38.000 -0.041 0.000 1.387 399 I HN 0.622 nan 8.210 nan 0.000 0.475 400 L N 7.735 128.953 121.223 -0.009 0.000 3.186 400 L HA 0.288 4.628 4.340 0.000 0.000 0.292 400 L C -0.006 176.815 176.870 -0.082 0.000 1.303 400 L CA -0.271 54.574 54.840 0.009 0.000 0.940 400 L CB 1.040 43.140 42.059 0.068 0.000 1.358 400 L HN 0.380 nan 8.230 nan 0.000 0.581 401 V N 1.854 121.627 119.914 -0.235 0.000 2.740 401 V HA 0.216 4.336 4.120 0.000 0.000 0.303 401 V C -1.777 174.197 176.094 -0.201 0.000 1.054 401 V CA -1.132 60.968 62.300 -0.334 0.000 1.106 401 V CB 1.234 32.523 31.823 -0.890 0.000 0.957 401 V HN 0.152 nan 8.190 nan 0.000 0.486 402 P HA 0.043 nan 4.420 nan 0.000 0.266 402 P C 0.695 177.932 177.300 -0.106 0.000 1.193 402 P CA 0.334 63.380 63.100 -0.091 0.000 0.770 402 P CB 0.361 32.029 31.700 -0.054 0.000 0.836 403 L N 1.479 122.642 121.223 -0.100 0.000 2.376 403 L HA -0.067 4.273 4.340 0.000 0.000 0.219 403 L C 1.620 178.424 176.870 -0.109 0.000 1.133 403 L CA 1.364 56.135 54.840 -0.115 0.000 0.816 403 L CB -1.038 40.931 42.059 -0.149 0.000 0.933 403 L HN 0.452 nan 8.230 nan 0.000 0.449 404 T N -2.198 112.304 114.554 -0.086 0.000 3.330 404 T HA 0.220 4.570 4.350 0.000 0.000 0.249 404 T C 0.343 175.022 174.700 -0.036 0.000 0.980 404 T CA -0.252 61.815 62.100 -0.056 0.000 0.920 404 T CB -0.553 68.305 68.868 -0.016 0.000 1.065 404 T HN 0.147 nan 8.240 nan 0.000 0.588 405 I N 1.378 121.920 120.570 -0.045 0.000 2.428 405 I HA 0.338 4.508 4.170 0.000 0.000 0.289 405 I C -0.075 176.034 176.117 -0.013 0.000 1.019 405 I CA -0.815 60.472 61.300 -0.023 0.000 1.351 405 I CB 1.101 39.075 38.000 -0.042 0.000 1.412 405 I HN 0.200 nan 8.210 nan 0.000 0.513 406 E N 5.629 125.832 120.200 0.005 0.000 2.383 406 E HA -0.008 4.342 4.350 0.000 0.000 0.264 406 E C 0.422 177.030 176.600 0.013 0.000 1.050 406 E CA -0.311 56.093 56.400 0.006 0.000 0.896 406 E CB 0.610 30.317 29.700 0.012 0.000 0.982 406 E HN 0.561 nan 8.360 nan 0.000 0.424 407 D N 2.108 122.512 120.400 0.008 0.000 2.158 407 D HA -0.252 4.388 4.640 0.000 0.000 0.197 407 D C 1.659 177.971 176.300 0.021 0.000 0.995 407 D CA 1.632 55.639 54.000 0.011 0.000 0.846 407 D CB -0.069 40.735 40.800 0.005 0.000 0.941 407 D HN 0.529 nan 8.370 nan 0.000 0.456 408 A N 1.123 123.954 122.820 0.020 0.000 1.873 408 A HA -0.215 4.105 4.320 0.000 0.000 0.215 408 A C 2.129 179.732 177.584 0.033 0.000 1.186 408 A CA 1.271 53.321 52.037 0.020 0.000 0.616 408 A CB -0.678 18.330 19.000 0.015 0.000 0.823 408 A HN 0.208 nan 8.150 nan 0.000 0.442 409 Q N -0.546 119.281 119.800 0.045 0.000 2.297 409 Q HA -0.101 4.240 4.340 0.000 0.000 0.208 409 Q C 1.873 177.956 176.000 0.137 0.000 0.981 409 Q CA 1.189 57.038 55.803 0.077 0.000 0.876 409 Q CB -0.341 28.452 28.738 0.092 0.000 0.921 409 Q HN 0.762 nan 8.270 nan 0.000 0.446 410 I N 0.088 120.726 120.570 0.113 0.000 2.286 410 I HA -0.228 3.942 4.170 0.000 0.000 0.245 410 I C 2.156 178.340 176.117 0.112 0.000 1.104 410 I CA 0.976 62.363 61.300 0.145 0.000 1.397 410 I CB -0.149 37.892 38.000 0.069 0.000 1.072 410 I HN 0.154 nan 8.210 nan 0.000 0.417 411 R N 0.647 121.182 120.500 0.059 0.000 2.062 411 R HA -0.197 4.143 4.340 0.000 0.000 0.231 411 R C 2.282 178.592 176.300 0.017 0.000 1.136 411 R CA 1.339 57.458 56.100 0.032 0.000 0.948 411 R CB -0.609 29.701 30.300 0.017 0.000 0.845 411 R HN 0.362 nan 8.270 nan 0.000 0.430 412 Q N 0.611 120.417 119.800 0.011 0.000 2.217 412 Q HA -0.180 4.160 4.340 0.000 0.000 0.209 412 Q C 1.879 177.839 176.000 -0.067 0.000 0.988 412 Q CA 1.939 57.728 55.803 -0.024 0.000 0.878 412 Q CB -0.222 28.503 28.738 -0.022 0.000 0.909 412 Q HN 0.477 nan 8.270 nan 0.000 0.424 413 G N 0.738 109.513 108.800 -0.041 0.000 2.404 413 G HA2 -0.161 3.799 3.960 0.000 0.000 0.213 413 G HA3 -0.161 3.799 3.960 0.000 0.000 0.213 413 G C 1.375 176.202 174.900 -0.122 0.000 1.189 413 G CA 0.553 45.533 45.100 -0.200 0.000 0.796 413 G HN 0.312 nan 8.290 nan 0.000 0.532 414 L N 0.192 121.418 121.223 0.006 0.000 2.083 414 L HA -0.060 4.280 4.340 0.000 0.000 0.209 414 L C 2.886 179.738 176.870 -0.030 0.000 1.083 414 L CA 0.926 55.766 54.840 -0.001 0.000 0.752 414 L CB -0.311 41.761 42.059 0.020 0.000 0.899 414 L HN 0.161 nan 8.230 nan 0.000 0.433 415 E N 0.803 120.985 120.200 -0.030 0.000 2.031 415 E HA -0.199 4.151 4.350 0.000 0.000 0.193 415 E C 2.254 178.832 176.600 -0.037 0.000 0.994 415 E CA 1.404 57.788 56.400 -0.027 0.000 0.800 415 E CB -0.156 29.529 29.700 -0.026 0.000 0.752 415 E HN 0.463 nan 8.360 nan 0.000 0.447 416 I N 0.796 121.324 120.570 -0.071 0.000 2.151 416 I HA -0.314 3.857 4.170 0.000 0.000 0.243 416 I C 2.506 178.594 176.117 -0.048 0.000 1.080 416 I CA 1.109 62.361 61.300 -0.079 0.000 1.339 416 I CB -0.357 37.557 38.000 -0.143 0.000 1.039 416 I HN 0.090 nan 8.210 nan 0.000 0.409 417 I N -0.173 120.362 120.570 -0.059 0.000 2.286 417 I HA -0.285 3.885 4.170 0.000 0.000 0.248 417 I C 2.777 178.923 176.117 0.047 0.000 1.115 417 I CA 1.177 62.478 61.300 0.002 0.000 1.392 417 I CB -0.402 37.576 38.000 -0.037 0.000 1.065 417 I HN 0.234 nan 8.210 nan 0.000 0.418 418 S N 0.514 116.215 115.700 0.001 0.000 2.353 418 S HA -0.261 4.209 4.470 0.000 0.000 0.222 418 S C 2.039 176.689 174.600 0.082 0.000 1.035 418 S CA 1.681 59.898 58.200 0.027 0.000 1.025 418 S CB -0.183 63.027 63.200 0.017 0.000 0.902 418 S HN 0.435 nan 8.310 nan 0.000 0.440 419 Q N -0.221 119.609 119.800 0.049 0.000 2.045 419 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 419 Q C 2.603 178.634 176.000 0.051 0.000 0.991 419 Q CA 2.008 57.837 55.803 0.044 0.000 0.851 419 Q CB -0.638 28.106 28.738 0.011 0.000 0.911 419 Q HN 0.650 nan 8.270 nan 0.000 0.418 420 C N -0.172 119.159 119.300 0.053 0.000 2.385 420 C HA -0.193 4.267 4.460 0.000 0.000 0.275 420 C C 2.393 177.377 174.990 -0.010 0.000 1.207 420 C CA 0.710 59.745 59.018 0.027 0.000 1.760 420 C CB -1.181 26.588 27.740 0.049 0.000 2.051 420 C HN 0.431 nan 8.230 nan 0.000 0.467 421 F N 1.200 121.047 119.950 -0.170 0.000 2.146 421 F HA -0.106 4.421 4.527 0.000 0.000 0.298 421 F C 2.264 177.882 175.800 -0.304 0.000 1.096 421 F CA 1.863 59.648 58.000 -0.358 0.000 1.275 421 F CB -0.645 37.986 39.000 -0.615 0.000 1.008 421 F HN 0.273 nan 8.300 nan 0.000 0.480 422 D N -0.119 120.344 120.400 0.106 0.000 2.144 422 D HA -0.138 4.503 4.640 0.000 0.000 0.200 422 D C 2.023 178.381 176.300 0.097 0.000 0.978 422 D CA 1.172 55.297 54.000 0.208 0.000 0.833 422 D CB -0.341 40.577 40.800 0.196 0.000 0.961 422 D HN 0.417 nan 8.370 nan 0.000 0.470 423 E N 0.376 120.598 120.200 0.037 0.000 2.216 423 E HA 0.024 4.374 4.350 0.000 0.000 0.192 423 E C 1.824 178.411 176.600 -0.022 0.000 0.988 423 E CA 0.472 56.876 56.400 0.008 0.000 0.834 423 E CB 0.115 29.813 29.700 -0.003 0.000 0.772 423 E HN 0.128 nan 8.360 nan 0.000 0.479 424 A N 1.211 123.990 122.820 -0.069 0.000 2.206 424 A HA -0.050 4.271 4.320 0.000 0.000 0.211 424 A C 1.357 178.901 177.584 -0.067 0.000 1.158 424 A CA 0.443 52.416 52.037 -0.106 0.000 0.761 424 A CB -0.016 18.851 19.000 -0.223 0.000 0.801 424 A HN -0.060 nan 8.150 nan 0.000 0.473 425 K N 0.827 121.220 120.400 -0.011 0.000 2.800 425 K HA 0.354 4.674 4.320 0.000 0.000 0.185 425 K C -0.655 175.976 176.600 0.051 0.000 1.082 425 K CA -0.138 56.175 56.287 0.043 0.000 0.978 425 K CB -0.116 32.468 32.500 0.140 0.000 1.364 425 K HN 0.542 nan 8.250 nan 0.000 0.592 426 Q N 0.000 119.814 119.800 0.024 0.000 2.315 426 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 426 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 426 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 426 Q HN 0.000 nan 8.270 nan 0.000 0.481