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 2dkc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSIEQTLSQY LPSHPKPQGV TFTYGTAGFR MKADKLDYVT FTVGIIASLR DATA SEQUENCE SKYLQGKTVG VMITASHNPP EDNGVKVVDP LGSMLESSWE KYATDLANAS DATA SEQUENCE PSPXXXXXXX KNSLVEVIKN LVSDLKIDLS IPANVVIARD SRESSPALSM DATA SEQUENCE ATIDGFQSVP NTKYQDFGLF TTPELHYVTR TLNDPDFGKP TEDGYYSKLA DATA SEQUENCE KSFQEIYTIC EXXNEKIDIT IDAANGVGAP KIQELLEKYL HKEISFTVVN DATA SEQUENCE GDYKQPNLLN FDCGADYVKT NQKLPKNVKP VNNKLYASFD GDADRLICYY DATA SEQUENCE QNNDNKFKLL DGDKLSTLFA LFLQQLFKQI DPTKISLNIG VVQTAYANGS DATA SEQUENCE STKYVEDVLK IPVRCTPTGV KHLHHEAENF DIGVYFEANG HGTVIFNPEA DATA SEQUENCE EKKIFDYKPN NDNEAKAIKV LQNFSQLINQ TVGDAISDLL AVLIVVHYLK DATA SEQUENCE LSPSDWDNEY TDLPNKLVKV IVPDRSIFKT TNAERTLVEP KGMQDEIDKL DATA SEQUENCE VAQYPNGRSF VRASGTEDAV RVYAEADTQN NVEELSKAVS ELVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 S N 0.193 115.916 115.700 0.039 0.000 2.610 2 S HA 0.616 5.085 4.470 -0.002 0.000 0.273 2 S C 1.261 175.889 174.600 0.048 0.000 1.274 2 S CA 0.167 58.390 58.200 0.038 0.000 1.023 2 S CB 0.896 64.115 63.200 0.032 0.000 0.962 2 S HN 1.206 nan 8.310 nan 0.000 0.523 3 I N 3.377 123.973 120.570 0.044 0.000 2.163 3 I HA -0.102 4.066 4.170 -0.002 0.000 0.243 3 I C 1.908 178.063 176.117 0.062 0.000 1.085 3 I CA 1.998 63.329 61.300 0.051 0.000 1.347 3 I CB -0.623 37.400 38.000 0.038 0.000 1.044 3 I HN 0.794 nan 8.210 nan 0.000 0.408 4 E N 0.343 120.575 120.200 0.052 0.000 2.085 4 E HA -0.265 4.083 4.350 -0.002 0.000 0.194 4 E C 2.183 178.821 176.600 0.063 0.000 0.994 4 E CA 1.669 58.103 56.400 0.056 0.000 0.801 4 E CB -0.377 29.348 29.700 0.042 0.000 0.743 4 E HN 0.634 nan 8.360 nan 0.000 0.453 5 Q N -0.284 119.549 119.800 0.055 0.000 1.948 5 Q HA -0.171 4.168 4.340 -0.002 0.000 0.205 5 Q C 2.457 178.500 176.000 0.072 0.000 0.992 5 Q CA 2.365 58.199 55.803 0.051 0.000 0.849 5 Q CB -0.602 28.161 28.738 0.042 0.000 0.918 5 Q HN 0.522 nan 8.270 nan 0.000 0.421 6 T N -0.104 114.507 114.554 0.095 0.000 2.737 6 T HA -0.201 4.147 4.350 -0.002 0.000 0.269 6 T C 1.792 176.626 174.700 0.223 0.000 1.040 6 T CA 1.352 63.542 62.100 0.150 0.000 1.142 6 T CB -0.362 68.597 68.868 0.151 0.000 0.861 6 T HN 0.166 nan 8.240 nan 0.000 0.456 7 L N 2.467 123.805 121.223 0.191 0.000 2.046 7 L HA 0.023 4.362 4.340 -0.002 0.000 0.208 7 L C 2.760 179.778 176.870 0.247 0.000 1.077 7 L CA 2.284 57.274 54.840 0.250 0.000 0.747 7 L CB -1.056 41.112 42.059 0.181 0.000 0.896 7 L HN 0.567 nan 8.230 nan 0.000 0.432 8 S N -1.286 114.497 115.700 0.139 0.000 2.469 8 S HA -0.240 4.229 4.470 -0.002 0.000 0.238 8 S C 1.699 176.310 174.600 0.018 0.000 0.998 8 S CA 1.131 59.380 58.200 0.082 0.000 0.957 8 S CB -0.702 62.524 63.200 0.044 0.000 0.764 8 S HN 0.735 nan 8.310 nan 0.000 0.514 9 Q N -0.694 119.083 119.800 -0.038 0.000 2.369 9 Q HA 0.029 4.368 4.340 -0.002 0.000 0.206 9 Q C 0.932 176.662 176.000 -0.450 0.000 0.963 9 Q CA 1.245 56.873 55.803 -0.292 0.000 0.894 9 Q CB -0.264 28.178 28.738 -0.493 0.000 0.965 9 Q HN 0.843 nan 8.270 nan 0.000 0.475 10 Y N -1.690 118.672 120.300 0.104 0.000 2.585 10 Y HA 0.071 4.619 4.550 -0.003 0.000 0.272 10 Y C 1.592 177.485 175.900 -0.011 0.000 1.119 10 Y CA -0.498 57.659 58.100 0.096 0.000 1.255 10 Y CB 0.149 38.774 38.460 0.275 0.000 1.284 10 Y HN -0.028 nan 8.280 nan 0.000 0.499 11 L N 2.081 123.434 121.223 0.217 0.000 2.137 11 L HA -0.137 4.201 4.340 -0.002 0.000 0.213 11 L C -1.051 175.798 176.870 -0.035 0.000 1.085 11 L CA 2.071 56.965 54.840 0.091 0.000 0.760 11 L CB -1.340 40.845 42.059 0.210 0.000 0.893 11 L HN 0.029 nan 8.230 nan 0.000 0.434 12 P HA -0.068 nan 4.420 nan 0.000 0.218 12 P C 1.605 178.795 177.300 -0.182 0.000 1.149 12 P CA 1.324 64.370 63.100 -0.090 0.000 0.817 12 P CB 0.032 31.687 31.700 -0.075 0.000 0.785 13 S N -1.864 113.654 115.700 -0.303 0.000 2.607 13 S HA -0.031 4.438 4.470 -0.002 0.000 0.224 13 S C 0.452 174.504 174.600 -0.913 0.000 0.969 13 S CA 0.599 58.467 58.200 -0.553 0.000 0.927 13 S CB -0.668 62.171 63.200 -0.602 0.000 0.772 13 S HN 0.310 nan 8.310 nan 0.000 0.533 14 H N 1.273 120.196 119.070 -0.245 0.000 2.448 14 H HA 0.290 4.845 4.556 -0.002 0.000 0.237 14 H C -2.903 172.392 175.328 -0.055 0.000 1.391 14 H CA -1.906 54.011 56.048 -0.219 0.000 1.477 14 H CB 0.428 29.839 29.762 -0.585 0.000 1.520 14 H HN 0.243 nan 8.280 nan 0.000 0.502 15 P HA 0.142 nan 4.420 nan 0.000 0.277 15 P C 0.006 177.237 177.300 -0.116 0.000 1.240 15 P CA -0.529 62.530 63.100 -0.068 0.000 0.798 15 P CB 2.025 33.685 31.700 -0.066 0.000 0.979 16 K N 2.966 123.172 120.400 -0.323 0.000 2.156 16 K HA 0.368 4.686 4.320 -0.002 0.000 0.271 16 K C -1.932 174.588 176.600 -0.133 0.000 0.995 16 K CA -1.994 54.041 56.287 -0.421 0.000 0.890 16 K CB 0.408 32.377 32.500 -0.885 0.000 1.073 16 K HN 0.366 nan 8.250 nan 0.000 0.454 17 P HA 0.012 nan 4.420 nan 0.000 0.275 17 P C -1.200 176.100 177.300 0.000 0.000 1.227 17 P CA -0.252 62.868 63.100 0.034 0.000 0.781 17 P CB 0.885 32.652 31.700 0.111 0.000 0.906 18 Q N 0.540 120.328 119.800 -0.021 0.000 2.368 18 Q HA 0.404 4.743 4.340 -0.002 0.000 0.237 18 Q C 1.067 177.036 176.000 -0.051 0.000 0.987 18 Q CA -0.211 55.569 55.803 -0.039 0.000 0.896 18 Q CB 0.044 28.763 28.738 -0.032 0.000 1.241 18 Q HN 0.729 nan 8.270 nan 0.000 0.485 19 G N 0.155 108.916 108.800 -0.065 0.000 2.451 19 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.253 19 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.253 19 G C 0.238 175.061 174.900 -0.130 0.000 1.033 19 G CA 0.385 45.439 45.100 -0.076 0.000 0.633 19 G HN 0.640 nan 8.290 nan 0.000 0.537 20 V N 2.713 122.519 119.914 -0.179 0.000 2.572 20 V HA 0.504 4.622 4.120 -0.002 0.000 0.291 20 V C 0.896 176.597 176.094 -0.655 0.000 1.039 20 V CA 0.549 62.644 62.300 -0.343 0.000 1.055 20 V CB 0.963 32.606 31.823 -0.299 0.000 0.969 20 V HN 0.763 nan 8.190 nan 0.000 0.482 21 T N 2.578 116.787 114.554 -0.574 0.000 2.823 21 T HA 0.770 5.119 4.350 -0.002 0.000 0.279 21 T C -0.821 173.555 174.700 -0.541 0.000 0.998 21 T CA -0.500 61.292 62.100 -0.514 0.000 0.994 21 T CB 1.102 69.861 68.868 -0.181 0.000 0.960 21 T HN 0.223 nan 8.240 nan 0.000 0.448 22 F N 0.604 120.623 119.950 0.115 0.000 2.507 22 F HA 0.697 5.223 4.527 -0.003 0.000 0.327 22 F C 0.597 176.594 175.800 0.329 0.000 1.068 22 F CA -0.926 57.188 58.000 0.190 0.000 0.965 22 F CB 2.497 41.521 39.000 0.040 0.000 1.192 22 F HN 0.552 nan 8.300 nan 0.000 0.476 23 T N 0.612 115.539 114.554 0.622 0.000 2.971 23 T HA 0.194 4.543 4.350 -0.002 0.000 0.304 23 T C -1.713 173.107 174.700 0.200 0.000 1.038 23 T CA -0.638 61.705 62.100 0.405 0.000 1.007 23 T CB 0.955 69.953 68.868 0.216 0.000 1.055 23 T HN 0.494 nan 8.240 nan 0.000 0.451 24 Y N 2.463 122.650 120.300 -0.187 0.000 2.477 24 Y HA 0.551 5.101 4.550 -0.001 0.000 0.349 24 Y C 0.653 176.397 175.900 -0.260 0.000 0.977 24 Y CA 0.038 57.756 58.100 -0.638 0.000 1.214 24 Y CB 0.152 38.186 38.460 -0.710 0.000 1.124 24 Y HN 0.885 nan 8.280 nan 0.000 0.521 25 G N 1.387 110.058 108.800 -0.216 0.000 3.122 25 G HA2 0.124 4.082 3.960 -0.002 0.000 0.180 25 G HA3 0.124 4.082 3.960 -0.002 0.000 0.180 25 G C 0.638 175.506 174.900 -0.053 0.000 1.279 25 G CA -0.126 44.951 45.100 -0.039 0.000 0.987 25 G HN 0.513 nan 8.290 nan 0.000 0.589 26 T N -2.445 112.104 114.554 -0.008 0.000 3.077 26 T HA 0.209 4.557 4.350 -0.002 0.000 0.269 26 T C 1.346 176.019 174.700 -0.045 0.000 1.146 26 T CA 1.589 63.691 62.100 0.003 0.000 1.091 26 T CB 0.020 68.907 68.868 0.032 0.000 0.892 26 T HN 0.946 nan 8.240 nan 0.000 0.533 27 A N -0.247 122.501 122.820 -0.120 0.000 2.609 27 A HA 0.743 5.062 4.320 -0.002 0.000 0.286 27 A C 1.383 178.774 177.584 -0.322 0.000 1.138 27 A CA 0.200 52.157 52.037 -0.132 0.000 0.960 27 A CB -0.429 18.541 19.000 -0.051 0.000 1.208 27 A HN 1.034 nan 8.150 nan 0.000 0.541 28 G N 0.264 108.646 108.800 -0.696 0.000 2.583 28 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.292 28 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.292 28 G C -0.165 174.091 174.900 -1.074 0.000 1.203 28 G CA 0.491 44.620 45.100 -1.618 0.000 0.987 28 G HN 0.628 nan 8.290 nan 0.000 0.554 29 F N 1.526 121.201 119.950 -0.459 0.000 2.385 29 F HA 0.683 5.208 4.527 -0.003 0.000 0.360 29 F C 0.911 176.639 175.800 -0.119 0.000 1.122 29 F CA -0.343 57.541 58.000 -0.192 0.000 1.090 29 F CB 1.708 40.629 39.000 -0.133 0.000 1.150 29 F HN 0.531 nan 8.300 nan 0.000 0.472 30 R N 6.673 127.236 120.500 0.105 0.000 2.532 30 R HA 0.758 5.097 4.340 -0.002 0.000 0.297 30 R C -0.980 175.376 176.300 0.093 0.000 0.984 30 R CA -0.490 55.649 56.100 0.065 0.000 0.884 30 R CB 1.473 31.783 30.300 0.017 0.000 1.182 30 R HN 0.942 nan 8.270 nan 0.000 0.442 31 M N 0.699 120.348 119.600 0.082 0.000 3.643 31 M HA 0.415 4.893 4.480 -0.002 0.000 0.321 31 M C -1.498 174.842 176.300 0.066 0.000 1.394 31 M CA -1.231 54.123 55.300 0.090 0.000 0.893 31 M CB 0.935 33.623 32.600 0.147 0.000 1.901 31 M HN 0.138 nan 8.290 nan 0.000 0.513 32 K N 1.413 121.855 120.400 0.070 0.000 2.451 32 K HA 0.272 4.590 4.320 -0.002 0.000 0.280 32 K C 1.053 177.684 176.600 0.051 0.000 1.020 32 K CA 0.844 57.163 56.287 0.054 0.000 1.008 32 K CB 1.101 33.634 32.500 0.054 0.000 0.917 32 K HN 0.784 nan 8.250 nan 0.000 0.478 33 A N 3.414 126.256 122.820 0.037 0.000 1.948 33 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 33 A C 1.216 178.820 177.584 0.032 0.000 1.177 33 A CA 2.130 54.185 52.037 0.030 0.000 0.636 33 A CB -0.405 18.610 19.000 0.025 0.000 0.815 33 A HN 0.800 nan 8.150 nan 0.000 0.449 34 D N -0.779 119.643 120.400 0.037 0.000 2.352 34 D HA -0.038 4.601 4.640 -0.002 0.000 0.232 34 D C 0.909 177.243 176.300 0.058 0.000 1.055 34 D CA 0.709 54.733 54.000 0.040 0.000 0.891 34 D CB -0.163 40.657 40.800 0.034 0.000 0.897 34 D HN 0.557 nan 8.370 nan 0.000 0.529 35 K N -0.559 119.885 120.400 0.073 0.000 2.447 35 K HA 0.174 4.493 4.320 -0.002 0.000 0.205 35 K C 0.731 177.380 176.600 0.082 0.000 1.059 35 K CA -0.284 56.075 56.287 0.121 0.000 1.065 35 K CB 0.775 33.380 32.500 0.176 0.000 0.885 35 K HN -0.001 nan 8.250 nan 0.000 0.545 36 L N 1.605 122.837 121.223 0.015 0.000 2.554 36 L HA 0.061 4.400 4.340 -0.002 0.000 0.225 36 L C 1.797 178.611 176.870 -0.092 0.000 1.104 36 L CA 1.131 55.923 54.840 -0.080 0.000 0.866 36 L CB -0.021 42.011 42.059 -0.045 0.000 1.047 36 L HN 0.165 nan 8.230 nan 0.000 0.468 37 D N -0.797 119.598 120.400 -0.009 0.000 2.127 37 D HA -0.353 4.285 4.640 -0.002 0.000 0.190 37 D C 1.935 178.242 176.300 0.011 0.000 1.000 37 D CA 1.968 55.983 54.000 0.024 0.000 0.839 37 D CB -0.112 40.746 40.800 0.097 0.000 0.955 37 D HN 0.433 nan 8.370 nan 0.000 0.446 38 Y N 1.253 121.516 120.300 -0.061 0.000 2.181 38 Y HA -0.185 4.364 4.550 -0.002 0.000 0.288 38 Y C 2.332 178.152 175.900 -0.134 0.000 1.146 38 Y CA 1.267 59.344 58.100 -0.039 0.000 1.164 38 Y CB -0.494 37.962 38.460 -0.007 0.000 0.982 38 Y HN -0.130 nan 8.280 nan 0.000 0.515 39 V N -0.752 118.872 119.914 -0.482 0.000 2.255 39 V HA -0.349 3.769 4.120 -0.002 0.000 0.247 39 V C 2.475 178.242 176.094 -0.546 0.000 1.051 39 V CA 2.530 64.357 62.300 -0.789 0.000 1.018 39 V CB -1.225 29.924 31.823 -1.122 0.000 0.641 39 V HN 0.519 nan 8.190 nan 0.000 0.445 40 T N -0.803 113.541 114.554 -0.350 0.000 2.915 40 T HA -0.182 4.167 4.350 -0.002 0.000 0.269 40 T C 1.629 176.161 174.700 -0.280 0.000 1.071 40 T CA 1.558 63.518 62.100 -0.232 0.000 1.132 40 T CB -0.343 68.430 68.868 -0.159 0.000 0.878 40 T HN 0.493 nan 8.240 nan 0.000 0.479 41 F N 2.313 121.969 119.950 -0.490 0.000 2.134 41 F HA -0.086 4.440 4.527 -0.002 0.000 0.299 41 F C 2.525 178.045 175.800 -0.468 0.000 1.097 41 F CA 2.096 59.751 58.000 -0.577 0.000 1.264 41 F CB -0.952 37.607 39.000 -0.736 0.000 1.001 41 F HN 0.272 nan 8.300 nan 0.000 0.479 42 T N -2.298 111.868 114.554 -0.647 0.000 2.904 42 T HA -0.085 4.264 4.350 -0.002 0.000 0.267 42 T C 2.035 176.531 174.700 -0.339 0.000 1.059 42 T CA 1.251 62.994 62.100 -0.595 0.000 1.137 42 T CB -1.166 67.412 68.868 -0.484 0.000 0.879 42 T HN 0.141 nan 8.240 nan 0.000 0.467 43 V N 1.980 121.756 119.914 -0.230 0.000 2.407 43 V HA 0.004 4.123 4.120 -0.002 0.000 0.248 43 V C 3.051 179.114 176.094 -0.052 0.000 1.055 43 V CA 1.741 64.022 62.300 -0.031 0.000 1.049 43 V CB -1.412 30.453 31.823 0.069 0.000 0.662 43 V HN 0.685 nan 8.190 nan 0.000 0.455 44 G N -0.063 108.595 108.800 -0.238 0.000 2.440 44 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 44 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 44 G C 1.557 176.481 174.900 0.039 0.000 1.154 44 G CA 1.048 46.019 45.100 -0.216 0.000 0.767 44 G HN 0.492 nan 8.290 nan 0.000 0.552 45 I N -0.022 120.423 120.570 -0.208 0.000 2.179 45 I HA -0.122 4.047 4.170 -0.002 0.000 0.242 45 I C 2.547 178.660 176.117 -0.008 0.000 1.088 45 I CA 0.644 61.854 61.300 -0.150 0.000 1.357 45 I CB -0.193 37.630 38.000 -0.295 0.000 1.051 45 I HN 0.108 nan 8.210 nan 0.000 0.409 46 I N 1.122 121.703 120.570 0.017 0.000 2.286 46 I HA -0.249 3.919 4.170 -0.002 0.000 0.248 46 I C 2.546 178.765 176.117 0.170 0.000 1.115 46 I CA 1.503 62.881 61.300 0.131 0.000 1.392 46 I CB -0.450 37.643 38.000 0.154 0.000 1.065 46 I HN 0.149 nan 8.210 nan 0.000 0.418 47 A N -1.165 121.737 122.820 0.136 0.000 1.902 47 A HA -0.244 4.074 4.320 -0.002 0.000 0.217 47 A C 2.527 180.118 177.584 0.011 0.000 1.181 47 A CA 2.134 54.225 52.037 0.090 0.000 0.623 47 A CB -1.156 17.958 19.000 0.191 0.000 0.818 47 A HN 0.474 nan 8.150 nan 0.000 0.443 48 S N -0.605 115.113 115.700 0.030 0.000 2.368 48 S HA -0.051 4.417 4.470 -0.002 0.000 0.224 48 S C 1.954 176.575 174.600 0.035 0.000 1.029 48 S CA 1.241 59.429 58.200 -0.020 0.000 0.988 48 S CB -0.476 62.726 63.200 0.002 0.000 0.838 48 S HN 0.483 nan 8.310 nan 0.000 0.462 49 L N 0.884 122.166 121.223 0.098 0.000 2.046 49 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 49 L C 2.885 179.896 176.870 0.236 0.000 1.077 49 L CA 1.543 56.489 54.840 0.178 0.000 0.747 49 L CB -0.541 41.643 42.059 0.209 0.000 0.896 49 L HN 0.284 nan 8.230 nan 0.000 0.432 50 R N 0.200 120.788 120.500 0.146 0.000 2.091 50 R HA -0.181 4.158 4.340 -0.002 0.000 0.238 50 R C 2.538 178.755 176.300 -0.138 0.000 1.136 50 R CA 2.070 58.014 56.100 -0.261 0.000 0.959 50 R CB -0.854 29.213 30.300 -0.388 0.000 0.856 50 R HN 0.246 nan 8.270 nan 0.000 0.437 51 S N -0.158 115.496 115.700 -0.076 0.000 2.356 51 S HA -0.130 4.339 4.470 -0.002 0.000 0.223 51 S C 1.705 176.293 174.600 -0.019 0.000 1.032 51 S CA 1.504 59.661 58.200 -0.071 0.000 1.005 51 S CB -0.148 63.000 63.200 -0.088 0.000 0.867 51 S HN 0.452 nan 8.310 nan 0.000 0.449 52 K N -0.558 119.860 120.400 0.029 0.000 2.057 52 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 52 K C 2.026 178.680 176.600 0.090 0.000 1.049 52 K CA 1.685 58.003 56.287 0.052 0.000 0.931 52 K CB -0.489 32.057 32.500 0.077 0.000 0.714 52 K HN 0.537 nan 8.250 nan 0.000 0.440 53 Y N 1.521 121.834 120.300 0.020 0.000 2.207 53 Y HA -0.150 4.400 4.550 0.000 0.000 0.287 53 Y C 1.229 177.116 175.900 -0.022 0.000 1.156 53 Y CA 1.328 59.460 58.100 0.052 0.000 1.182 53 Y CB 0.003 38.549 38.460 0.143 0.000 0.979 53 Y HN -0.053 nan 8.280 nan 0.000 0.521 54 L N 1.505 122.716 121.223 -0.021 0.000 2.851 54 L HA 0.066 4.405 4.340 -0.002 0.000 0.237 54 L C 0.172 176.978 176.870 -0.105 0.000 1.257 54 L CA 0.058 54.829 54.840 -0.116 0.000 1.061 54 L CB -0.348 41.654 42.059 -0.097 0.000 1.372 54 L HN 0.203 nan 8.230 nan 0.000 0.493 55 Q N -0.142 119.601 119.800 -0.095 0.000 2.494 55 Q HA -0.250 4.088 4.340 -0.002 0.000 0.266 55 Q C 1.167 177.133 176.000 -0.056 0.000 1.053 55 Q CA 1.027 56.786 55.803 -0.073 0.000 1.029 55 Q CB -2.158 26.530 28.738 -0.083 0.000 1.423 55 Q HN 0.838 nan 8.270 nan 0.000 0.516 56 G N -1.020 107.749 108.800 -0.051 0.000 2.176 56 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.232 56 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.232 56 G C 0.154 175.017 174.900 -0.063 0.000 0.986 56 G CA 0.247 45.317 45.100 -0.051 0.000 0.643 56 G HN 0.299 nan 8.290 nan 0.000 0.522 57 K N 1.117 121.473 120.400 -0.073 0.000 2.414 57 K HA 0.345 4.663 4.320 -0.002 0.000 0.272 57 K C 0.533 177.079 176.600 -0.091 0.000 0.993 57 K CA 0.488 56.726 56.287 -0.082 0.000 0.964 57 K CB 0.297 32.742 32.500 -0.092 0.000 0.925 57 K HN 0.136 nan 8.250 nan 0.000 0.487 58 T N 2.044 116.544 114.554 -0.090 0.000 2.870 58 T HA 0.152 4.500 4.350 -0.002 0.000 0.300 58 T C -0.147 174.485 174.700 -0.113 0.000 0.989 58 T CA -0.425 61.618 62.100 -0.095 0.000 1.139 58 T CB 0.488 69.311 68.868 -0.075 0.000 0.920 58 T HN 0.146 nan 8.240 nan 0.000 0.537 59 V N 2.894 122.733 119.914 -0.124 0.000 2.555 59 V HA 0.750 4.869 4.120 -0.002 0.000 0.302 59 V C 0.703 176.735 176.094 -0.104 0.000 1.038 59 V CA -0.795 61.429 62.300 -0.127 0.000 0.887 59 V CB 1.980 33.722 31.823 -0.135 0.000 0.991 59 V HN 1.017 nan 8.190 nan 0.000 0.434 60 G N 2.522 111.266 108.800 -0.093 0.000 2.471 60 G HA2 0.706 4.665 3.960 -0.002 0.000 0.332 60 G HA3 0.706 4.665 3.960 -0.002 0.000 0.332 60 G C -1.365 173.541 174.900 0.010 0.000 1.176 60 G CA -0.633 44.439 45.100 -0.046 0.000 0.949 60 G HN 0.599 nan 8.290 nan 0.000 0.488 61 V N 0.797 120.763 119.914 0.087 0.000 2.668 61 V HA 0.525 4.644 4.120 -0.002 0.000 0.304 61 V C -0.695 175.457 176.094 0.096 0.000 1.071 61 V CA -0.615 61.756 62.300 0.118 0.000 0.894 61 V CB 1.766 33.725 31.823 0.228 0.000 1.008 61 V HN 0.800 nan 8.190 nan 0.000 0.425 62 M N 5.977 125.618 119.600 0.068 0.000 2.243 62 M HA 0.701 5.180 4.480 -0.002 0.000 0.324 62 M C -1.461 174.880 176.300 0.068 0.000 1.031 62 M CA -0.385 54.961 55.300 0.078 0.000 0.949 62 M CB 1.292 33.938 32.600 0.078 0.000 1.615 62 M HN 0.480 nan 8.290 nan 0.000 0.430 63 I N 4.455 125.065 120.570 0.068 0.000 2.297 63 I HA 0.664 4.833 4.170 -0.002 0.000 0.291 63 I C -0.006 176.147 176.117 0.060 0.000 1.033 63 I CA 0.265 61.594 61.300 0.049 0.000 1.253 63 I CB 1.030 39.049 38.000 0.032 0.000 1.396 63 I HN 0.781 nan 8.210 nan 0.000 0.476 64 T N 3.709 118.294 114.554 0.053 0.000 2.843 64 T HA 0.620 4.969 4.350 -0.002 0.000 0.337 64 T C -0.515 174.212 174.700 0.044 0.000 1.754 64 T CA 0.052 62.187 62.100 0.058 0.000 1.052 64 T CB 0.918 69.831 68.868 0.075 0.000 1.588 64 T HN 0.467 nan 8.240 nan 0.000 0.493 65 A N 1.883 124.726 122.820 0.038 0.000 2.508 65 A HA 0.710 5.029 4.320 -0.002 0.000 0.257 65 A C 1.292 178.881 177.584 0.008 0.000 1.226 65 A CA 1.258 53.303 52.037 0.013 0.000 0.947 65 A CB -0.562 18.436 19.000 -0.003 0.000 1.079 65 A HN 1.873 nan 8.150 nan 0.000 0.531 66 S N 0.081 115.816 115.700 0.058 0.000 4.155 66 S HA -0.367 4.101 4.470 -0.002 0.000 0.576 66 S C 1.442 176.112 174.600 0.117 0.000 1.870 66 S CA 1.976 60.241 58.200 0.108 0.000 4.248 66 S CB -1.626 61.681 63.200 0.178 0.000 0.215 66 S HN 1.358 nan 8.310 nan 0.000 0.460 67 H N 2.291 121.415 119.070 0.091 0.000 2.539 67 H HA 0.383 4.937 4.556 -0.003 0.000 0.269 67 H C 0.547 175.929 175.328 0.090 0.000 0.980 67 H CA 0.446 56.548 56.048 0.090 0.000 1.152 67 H CB -0.701 29.109 29.762 0.081 0.000 1.407 67 H HN 0.334 nan 8.280 nan 0.000 0.564 68 N N 3.710 122.170 118.700 -0.400 0.000 2.340 68 N HA 0.087 4.825 4.740 -0.002 0.000 0.236 68 N C -2.234 173.243 175.510 -0.054 0.000 1.296 68 N CA -1.132 51.749 53.050 -0.280 0.000 0.896 68 N CB 0.234 38.597 38.487 -0.206 0.000 1.127 68 N HN 0.275 nan 8.380 nan 0.000 0.442 69 P HA 0.108 nan 4.420 nan 0.000 0.272 69 P C -1.982 175.339 177.300 0.036 0.000 1.230 69 P CA -1.032 62.099 63.100 0.053 0.000 0.788 69 P CB 0.287 32.028 31.700 0.069 0.000 0.949 70 P HA -0.247 nan 4.420 nan 0.000 0.220 70 P C 1.494 178.806 177.300 0.020 0.000 1.155 70 P CA 1.904 65.020 63.100 0.027 0.000 0.880 70 P CB -0.234 31.470 31.700 0.006 0.000 0.790 71 E N -0.797 119.414 120.200 0.017 0.000 2.409 71 E HA -0.090 4.259 4.350 -0.002 0.000 0.198 71 E C 0.133 176.746 176.600 0.022 0.000 1.024 71 E CA 0.971 57.381 56.400 0.017 0.000 0.861 71 E CB -0.720 28.990 29.700 0.016 0.000 0.788 71 E HN 0.256 nan 8.360 nan 0.000 0.521 72 D N 0.682 121.094 120.400 0.020 0.000 2.388 72 D HA 0.389 5.028 4.640 -0.002 0.000 0.254 72 D C -0.081 176.232 176.300 0.022 0.000 1.111 72 D CA -0.373 53.639 54.000 0.021 0.000 0.993 72 D CB 0.908 41.713 40.800 0.009 0.000 1.118 72 D HN -0.061 nan 8.370 nan 0.000 0.502 73 N N -1.675 117.040 118.700 0.024 0.000 3.116 73 N HA 0.628 5.366 4.740 -0.002 0.000 0.244 73 N C -1.248 174.278 175.510 0.028 0.000 1.485 73 N CA -0.501 52.564 53.050 0.026 0.000 0.884 73 N CB 2.043 40.545 38.487 0.025 0.000 1.415 73 N HN 0.487 nan 8.380 nan 0.000 0.524 74 G N -0.845 107.972 108.800 0.028 0.000 2.608 74 G HA2 0.552 4.510 3.960 -0.002 0.000 0.291 74 G HA3 0.552 4.510 3.960 -0.002 0.000 0.291 74 G C -1.961 172.958 174.900 0.031 0.000 1.425 74 G CA -0.266 44.853 45.100 0.032 0.000 0.787 74 G HN 0.507 nan 8.290 nan 0.000 0.484 75 V N -0.192 119.746 119.914 0.039 0.000 2.733 75 V HA 0.835 4.953 4.120 -0.002 0.000 0.306 75 V C -1.249 174.859 176.094 0.023 0.000 1.084 75 V CA -0.813 61.516 62.300 0.049 0.000 0.905 75 V CB 1.833 33.696 31.823 0.067 0.000 1.010 75 V HN 0.830 nan 8.190 nan 0.000 0.424 76 K N 4.602 125.026 120.400 0.040 0.000 2.426 76 K HA 0.789 5.107 4.320 -0.002 0.000 0.251 76 K C -1.503 175.167 176.600 0.116 0.000 0.941 76 K CA -0.768 55.551 56.287 0.054 0.000 0.808 76 K CB 2.707 35.225 32.500 0.029 0.000 1.265 76 K HN 0.480 nan 8.250 nan 0.000 0.432 77 V N 2.282 122.310 119.914 0.189 0.000 2.483 77 V HA 0.352 4.470 4.120 -0.002 0.000 0.295 77 V C -0.539 175.550 176.094 -0.009 0.000 1.035 77 V CA -0.878 61.477 62.300 0.091 0.000 0.896 77 V CB 1.674 33.553 31.823 0.094 0.000 0.986 77 V HN 0.453 nan 8.190 nan 0.000 0.447 78 V N 3.669 123.523 119.914 -0.099 0.000 2.384 78 V HA 0.387 4.505 4.120 -0.002 0.000 0.287 78 V C -0.126 175.866 176.094 -0.169 0.000 1.020 78 V CA -0.689 61.492 62.300 -0.198 0.000 0.850 78 V CB 1.674 33.254 31.823 -0.404 0.000 0.987 78 V HN 0.820 nan 8.190 nan 0.000 0.436 79 D N 5.643 125.946 120.400 -0.162 0.000 2.360 79 D HA 0.224 4.862 4.640 -0.002 0.000 0.242 79 D C -1.394 174.810 176.300 -0.160 0.000 1.184 79 D CA -1.674 52.225 54.000 -0.170 0.000 0.930 79 D CB 1.578 42.275 40.800 -0.173 0.000 1.161 79 D HN 0.228 nan 8.370 nan 0.000 0.447 80 P HA -0.151 nan 4.420 nan 0.000 0.218 80 P C 1.220 178.432 177.300 -0.147 0.000 1.152 80 P CA 1.200 64.216 63.100 -0.141 0.000 0.857 80 P CB 0.185 31.809 31.700 -0.127 0.000 0.787 81 L N -3.223 117.914 121.223 -0.144 0.000 2.552 81 L HA 0.156 4.495 4.340 -0.002 0.000 0.227 81 L C 1.587 178.353 176.870 -0.174 0.000 1.146 81 L CA 0.815 55.560 54.840 -0.159 0.000 0.858 81 L CB -0.929 41.051 42.059 -0.131 0.000 0.969 81 L HN 0.175 nan 8.230 nan 0.000 0.451 82 G N 0.020 108.734 108.800 -0.142 0.000 2.157 82 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.239 82 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.239 82 G C 0.321 175.246 174.900 0.041 0.000 0.982 82 G CA 0.284 45.339 45.100 -0.075 0.000 0.650 82 G HN 0.452 nan 8.290 nan 0.000 0.527 83 S N -1.479 114.189 115.700 -0.054 0.000 2.713 83 S HA 0.880 5.349 4.470 -0.002 0.000 0.283 83 S C 0.921 175.497 174.600 -0.040 0.000 1.161 83 S CA 0.506 58.674 58.200 -0.054 0.000 0.999 83 S CB 1.461 64.577 63.200 -0.140 0.000 1.039 83 S HN 1.888 nan 8.310 nan 0.000 0.548 84 M N 1.529 121.118 119.600 -0.018 0.000 2.252 84 M HA 0.494 4.973 4.480 -0.002 0.000 0.333 84 M C 0.103 176.368 176.300 -0.059 0.000 1.111 84 M CA -0.467 54.830 55.300 -0.005 0.000 1.140 84 M CB -1.231 31.379 32.600 0.017 0.000 1.538 84 M HN 0.978 nan 8.290 nan 0.000 0.448 85 L N 2.523 123.713 121.223 -0.056 0.000 2.653 85 L HA 0.080 4.419 4.340 -0.002 0.000 0.288 85 L C 0.899 177.690 176.870 -0.131 0.000 1.243 85 L CA 0.615 55.382 54.840 -0.123 0.000 0.906 85 L CB 0.054 42.027 42.059 -0.144 0.000 1.154 85 L HN 0.927 nan 8.230 nan 0.000 0.498 86 E N 3.057 123.162 120.200 -0.159 0.000 2.529 86 E HA -0.085 4.264 4.350 -0.002 0.000 0.259 86 E C 0.930 177.475 176.600 -0.092 0.000 0.966 86 E CA 0.548 56.877 56.400 -0.118 0.000 0.937 86 E CB 0.759 30.384 29.700 -0.124 0.000 0.923 86 E HN 0.894 nan 8.360 nan 0.000 0.468 87 S N 2.710 118.356 115.700 -0.090 0.000 2.372 87 S HA -0.281 4.188 4.470 -0.002 0.000 0.227 87 S C 1.902 176.419 174.600 -0.139 0.000 1.044 87 S CA 1.754 59.893 58.200 -0.102 0.000 1.050 87 S CB -0.385 62.765 63.200 -0.085 0.000 0.901 87 S HN 0.770 nan 8.310 nan 0.000 0.447 88 S N -0.272 115.357 115.700 -0.118 0.000 2.442 88 S HA -0.103 4.365 4.470 -0.002 0.000 0.236 88 S C 1.207 175.478 174.600 -0.550 0.000 1.007 88 S CA 0.787 58.839 58.200 -0.247 0.000 0.965 88 S CB -0.608 62.513 63.200 -0.132 0.000 0.773 88 S HN 0.676 nan 8.310 nan 0.000 0.504 89 W N 2.229 123.191 121.300 -0.564 0.000 3.256 89 W HA 0.387 5.045 4.660 -0.005 0.000 0.269 89 W C 2.003 178.214 176.519 -0.514 0.000 1.310 89 W CA -0.477 56.510 57.345 -0.597 0.000 1.673 89 W CB -0.088 29.191 29.460 -0.301 0.000 1.115 89 W HN 0.451 nan 8.180 nan 0.000 0.686 90 E N 0.650 120.642 120.200 -0.347 0.000 2.216 90 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 90 E C 2.042 178.487 176.600 -0.259 0.000 0.988 90 E CA 1.103 57.211 56.400 -0.487 0.000 0.834 90 E CB -0.114 29.356 29.700 -0.384 0.000 0.772 90 E HN 0.381 nan 8.360 nan 0.000 0.479 91 K N 0.500 120.741 120.400 -0.264 0.000 2.228 91 K HA -0.102 4.217 4.320 -0.002 0.000 0.202 91 K C 1.626 178.225 176.600 -0.002 0.000 1.051 91 K CA 0.996 57.208 56.287 -0.125 0.000 0.960 91 K CB -0.254 32.144 32.500 -0.170 0.000 0.743 91 K HN 0.261 nan 8.250 nan 0.000 0.458 92 Y N 1.432 121.633 120.300 -0.165 0.000 2.220 92 Y HA -0.101 4.447 4.550 -0.003 0.000 0.291 92 Y C 2.899 178.755 175.900 -0.073 0.000 1.129 92 Y CA 0.223 58.196 58.100 -0.211 0.000 1.161 92 Y CB -0.112 38.060 38.460 -0.479 0.000 0.997 92 Y HN 0.202 nan 8.280 nan 0.000 0.522 93 A N 0.238 123.132 122.820 0.124 0.000 1.877 93 A HA -0.197 4.121 4.320 -0.002 0.000 0.216 93 A C 2.196 180.012 177.584 0.386 0.000 1.186 93 A CA 2.266 54.437 52.037 0.223 0.000 0.620 93 A CB -1.264 17.829 19.000 0.155 0.000 0.822 93 A HN 0.370 nan 8.150 nan 0.000 0.443 94 T N 0.309 115.085 114.554 0.371 0.000 2.759 94 T HA -0.138 4.211 4.350 -0.002 0.000 0.269 94 T C 1.448 176.328 174.700 0.299 0.000 1.042 94 T CA 1.603 63.971 62.100 0.447 0.000 1.140 94 T CB -0.403 68.644 68.868 0.299 0.000 0.864 94 T HN 0.476 nan 8.240 nan 0.000 0.455 95 D N 0.942 121.464 120.400 0.202 0.000 2.117 95 D HA 0.035 4.674 4.640 -0.002 0.000 0.198 95 D C 2.196 178.578 176.300 0.136 0.000 0.982 95 D CA 0.637 54.725 54.000 0.147 0.000 0.828 95 D CB -0.303 40.557 40.800 0.099 0.000 0.967 95 D HN 0.321 nan 8.370 nan 0.000 0.464 96 L N 0.764 122.056 121.223 0.114 0.000 2.046 96 L HA -0.138 4.200 4.340 -0.002 0.000 0.208 96 L C 2.521 179.450 176.870 0.100 0.000 1.077 96 L CA 1.159 56.041 54.840 0.071 0.000 0.747 96 L CB -0.430 41.630 42.059 0.002 0.000 0.896 96 L HN -0.020 nan 8.230 nan 0.000 0.432 97 A N -0.090 122.779 122.820 0.082 0.000 2.015 97 A HA -0.187 4.131 4.320 -0.002 0.000 0.219 97 A C 1.810 179.658 177.584 0.440 0.000 1.163 97 A CA 1.766 53.834 52.037 0.051 0.000 0.646 97 A CB -0.651 18.154 19.000 -0.326 0.000 0.806 97 A HN 0.541 nan 8.150 nan 0.000 0.448 98 N N -0.663 118.254 118.700 0.362 0.000 2.336 98 N HA 0.341 5.079 4.740 -0.002 0.000 0.189 98 N C 0.410 176.049 175.510 0.216 0.000 1.113 98 N CA 0.072 53.306 53.050 0.307 0.000 0.858 98 N CB 0.192 38.809 38.487 0.216 0.000 0.970 98 N HN 0.483 nan 8.380 nan 0.000 0.471 99 A N 0.346 123.308 122.820 0.236 0.000 2.287 99 A HA 0.486 4.804 4.320 -0.002 0.000 0.273 99 A C 0.131 177.819 177.584 0.173 0.000 1.091 99 A CA -0.247 51.895 52.037 0.175 0.000 0.817 99 A CB 0.559 19.655 19.000 0.161 0.000 1.069 99 A HN 0.087 nan 8.150 nan 0.000 0.492 100 S N 1.961 117.719 115.700 0.098 0.000 2.480 100 S HA 0.420 4.889 4.470 -0.002 0.000 0.286 100 S C -1.675 172.965 174.600 0.066 0.000 1.180 100 S CA -0.922 57.298 58.200 0.033 0.000 1.075 100 S CB 1.294 64.500 63.200 0.011 0.000 0.996 100 S HN 0.670 nan 8.310 nan 0.000 0.487 101 P HA -0.020 nan 4.420 nan 0.000 0.218 101 P C 0.246 177.586 177.300 0.066 0.000 1.152 101 P CA 0.602 63.768 63.100 0.110 0.000 0.826 101 P CB 0.131 31.879 31.700 0.080 0.000 0.790 102 S N -0.455 115.253 115.700 0.014 0.000 2.600 102 S HA 0.668 5.137 4.470 -0.002 0.000 0.300 102 S C -2.342 172.261 174.600 0.004 0.000 1.087 102 S CA -1.407 56.800 58.200 0.011 0.000 0.965 102 S CB 0.838 64.035 63.200 -0.005 0.000 1.089 102 S HN -0.045 nan 8.310 nan 0.000 0.496 112 N N 1.727 120.440 118.700 0.021 0.000 2.362 112 N HA 0.183 4.922 4.740 -0.002 0.000 0.211 112 N C -0.477 175.058 175.510 0.043 0.000 1.170 112 N CA 0.475 53.542 53.050 0.030 0.000 0.828 112 N CB 0.038 38.543 38.487 0.031 0.000 1.034 112 N HN 0.476 nan 8.380 nan 0.000 0.475 113 S N 0.476 116.200 115.700 0.040 0.000 2.562 113 S HA 0.010 4.479 4.470 -0.002 0.000 0.281 113 S C 1.393 176.035 174.600 0.070 0.000 1.333 113 S CA -0.537 57.696 58.200 0.055 0.000 1.052 113 S CB 0.813 64.040 63.200 0.046 0.000 0.884 113 S HN 0.385 nan 8.310 nan 0.000 0.506 114 L N 5.761 127.050 121.223 0.109 0.000 1.997 114 L HA -0.109 4.229 4.340 -0.002 0.000 0.216 114 L C 2.312 179.229 176.870 0.078 0.000 1.074 114 L CA 1.964 56.879 54.840 0.126 0.000 0.763 114 L CB -0.754 41.434 42.059 0.215 0.000 0.890 114 L HN 0.586 nan 8.230 nan 0.000 0.434 115 V N -0.504 119.458 119.914 0.081 0.000 2.568 115 V HA -0.226 3.893 4.120 -0.002 0.000 0.253 115 V C 2.485 178.597 176.094 0.030 0.000 1.072 115 V CA 1.936 64.270 62.300 0.057 0.000 1.084 115 V CB -0.460 31.402 31.823 0.064 0.000 0.676 115 V HN 0.589 nan 8.190 nan 0.000 0.469 116 E N -0.109 120.108 120.200 0.028 0.000 2.051 116 E HA -0.078 4.270 4.350 -0.002 0.000 0.189 116 E C 2.257 178.852 176.600 -0.008 0.000 0.979 116 E CA 1.442 57.848 56.400 0.010 0.000 0.803 116 E CB -0.579 29.129 29.700 0.013 0.000 0.761 116 E HN 0.544 nan 8.360 nan 0.000 0.451 117 V N 1.786 121.699 119.914 -0.002 0.000 2.392 117 V HA -0.239 3.880 4.120 -0.002 0.000 0.249 117 V C 2.397 178.452 176.094 -0.065 0.000 1.059 117 V CA 1.355 63.638 62.300 -0.028 0.000 1.051 117 V CB -0.484 31.338 31.823 -0.003 0.000 0.658 117 V HN 0.179 nan 8.190 nan 0.000 0.455 118 I N -0.300 120.245 120.570 -0.042 0.000 2.133 118 I HA -0.240 3.928 4.170 -0.002 0.000 0.238 118 I C 2.566 178.645 176.117 -0.062 0.000 1.074 118 I CA 1.676 62.941 61.300 -0.058 0.000 1.342 118 I CB -0.446 37.538 38.000 -0.026 0.000 1.053 118 I HN 0.220 nan 8.210 nan 0.000 0.404 119 K N 0.656 121.036 120.400 -0.035 0.000 2.160 119 K HA -0.191 4.127 4.320 -0.002 0.000 0.206 119 K C 1.815 178.384 176.600 -0.052 0.000 1.047 119 K CA 1.443 57.712 56.287 -0.030 0.000 0.930 119 K CB -0.282 32.211 32.500 -0.012 0.000 0.720 119 K HN 0.315 nan 8.250 nan 0.000 0.450 120 N N 0.885 119.543 118.700 -0.070 0.000 2.216 120 N HA -0.076 4.662 4.740 -0.002 0.000 0.183 120 N C 1.793 177.214 175.510 -0.149 0.000 1.017 120 N CA 0.888 53.883 53.050 -0.091 0.000 0.861 120 N CB -0.142 38.292 38.487 -0.088 0.000 0.986 120 N HN 0.132 nan 8.380 nan 0.000 0.428 121 L N 0.249 121.350 121.223 -0.204 0.000 2.027 121 L HA -0.106 4.233 4.340 -0.002 0.000 0.206 121 L C 2.203 178.944 176.870 -0.215 0.000 1.074 121 L CA 0.743 55.384 54.840 -0.331 0.000 0.745 121 L CB -0.469 41.348 42.059 -0.404 0.000 0.898 121 L HN -0.045 nan 8.230 nan 0.000 0.433 122 V N -0.028 119.815 119.914 -0.119 0.000 2.324 122 V HA -0.319 3.799 4.120 -0.002 0.000 0.250 122 V C 2.695 178.775 176.094 -0.024 0.000 1.060 122 V CA 2.261 64.536 62.300 -0.042 0.000 1.042 122 V CB -0.549 31.264 31.823 -0.017 0.000 0.650 122 V HN 0.669 nan 8.190 nan 0.000 0.450 123 S N -0.775 114.901 115.700 -0.041 0.000 2.406 123 S HA -0.143 4.325 4.470 -0.002 0.000 0.224 123 S C 1.651 176.234 174.600 -0.028 0.000 1.030 123 S CA 1.046 59.231 58.200 -0.024 0.000 0.958 123 S CB -0.377 62.808 63.200 -0.024 0.000 0.811 123 S HN 0.548 nan 8.310 nan 0.000 0.489 124 D N 2.035 122.395 120.400 -0.066 0.000 2.117 124 D HA 0.053 4.692 4.640 -0.002 0.000 0.198 124 D C 1.753 178.031 176.300 -0.036 0.000 0.982 124 D CA 0.979 54.938 54.000 -0.068 0.000 0.828 124 D CB -0.272 40.452 40.800 -0.127 0.000 0.967 124 D HN 0.409 nan 8.370 nan 0.000 0.464 125 L N 0.015 121.210 121.223 -0.047 0.000 2.567 125 L HA 0.102 4.440 4.340 -0.002 0.000 0.225 125 L C 0.147 177.136 176.870 0.200 0.000 1.119 125 L CA -0.015 54.875 54.840 0.083 0.000 0.871 125 L CB 0.023 42.067 42.059 -0.025 0.000 1.036 125 L HN -0.129 nan 8.230 nan 0.000 0.459 126 K N 0.969 121.430 120.400 0.101 0.000 3.162 126 K HA -0.143 4.176 4.320 -0.002 0.000 0.268 126 K C -0.289 176.386 176.600 0.126 0.000 1.062 126 K CA 0.635 56.977 56.287 0.091 0.000 0.769 126 K CB -2.094 30.452 32.500 0.076 0.000 1.274 126 K HN 0.332 nan 8.250 nan 0.000 0.478 127 I N 1.253 121.909 120.570 0.144 0.000 2.416 127 I HA 0.014 4.182 4.170 -0.002 0.000 0.288 127 I C 0.890 177.059 176.117 0.088 0.000 1.051 127 I CA -0.280 61.121 61.300 0.169 0.000 1.375 127 I CB 0.546 38.657 38.000 0.185 0.000 1.407 127 I HN 0.003 nan 8.210 nan 0.000 0.516 128 D N 7.339 127.780 120.400 0.068 0.000 2.441 128 D HA 0.159 4.798 4.640 -0.002 0.000 0.221 128 D C 1.014 177.337 176.300 0.037 0.000 1.156 128 D CA -0.155 53.868 54.000 0.038 0.000 0.896 128 D CB 0.821 41.633 40.800 0.019 0.000 1.028 128 D HN 0.436 nan 8.370 nan 0.000 0.509 129 L N 2.446 123.691 121.223 0.036 0.000 2.349 129 L HA -0.177 4.162 4.340 -0.002 0.000 0.220 129 L C 2.182 179.067 176.870 0.026 0.000 1.130 129 L CA 1.067 55.927 54.840 0.034 0.000 0.791 129 L CB -0.479 41.599 42.059 0.032 0.000 0.918 129 L HN 0.370 nan 8.230 nan 0.000 0.444 130 S N -0.814 114.898 115.700 0.020 0.000 2.527 130 S HA 0.078 4.547 4.470 -0.002 0.000 0.222 130 S C 0.882 175.487 174.600 0.009 0.000 0.985 130 S CA -0.207 58.002 58.200 0.015 0.000 0.921 130 S CB -0.314 62.892 63.200 0.011 0.000 0.772 130 S HN 0.259 nan 8.310 nan 0.000 0.529 131 I N 3.428 124.003 120.570 0.009 0.000 2.452 131 I HA 0.255 4.424 4.170 -0.002 0.000 0.287 131 I C -2.523 173.594 176.117 -0.000 0.000 1.079 131 I CA -2.474 58.826 61.300 0.000 0.000 1.387 131 I CB 0.860 38.858 38.000 -0.004 0.000 1.404 131 I HN 0.005 nan 8.210 nan 0.000 0.522 132 P HA 0.026 nan 4.420 nan 0.000 0.263 132 P C -0.581 176.707 177.300 -0.020 0.000 1.195 132 P CA -0.017 63.078 63.100 -0.008 0.000 0.762 132 P CB 0.598 32.291 31.700 -0.012 0.000 0.799 133 A N 4.305 127.111 122.820 -0.022 0.000 2.316 133 A HA 0.421 4.739 4.320 -0.002 0.000 0.284 133 A C 0.014 177.554 177.584 -0.072 0.000 1.115 133 A CA -0.341 51.669 52.037 -0.046 0.000 0.812 133 A CB 0.271 19.244 19.000 -0.046 0.000 1.064 133 A HN 0.507 nan 8.150 nan 0.000 0.489 134 N N 0.715 119.357 118.700 -0.097 0.000 2.461 134 N HA 0.498 5.237 4.740 -0.002 0.000 0.284 134 N C -1.202 174.210 175.510 -0.163 0.000 1.049 134 N CA -0.201 52.784 53.050 -0.110 0.000 0.889 134 N CB 2.097 40.538 38.487 -0.077 0.000 1.365 134 N HN 0.642 nan 8.380 nan 0.000 0.499 135 V N -0.814 118.955 119.914 -0.241 0.000 2.962 135 V HA 0.854 4.973 4.120 -0.002 0.000 0.313 135 V C -0.099 175.865 176.094 -0.216 0.000 1.099 135 V CA -0.899 61.192 62.300 -0.348 0.000 0.971 135 V CB 1.640 32.961 31.823 -0.836 0.000 1.028 135 V HN 0.302 nan 8.190 nan 0.000 0.430 136 V N 1.306 121.177 119.914 -0.071 0.000 2.962 136 V HA 0.855 4.973 4.120 -0.002 0.000 0.313 136 V C -0.647 175.586 176.094 0.231 0.000 1.099 136 V CA -0.671 61.715 62.300 0.144 0.000 0.971 136 V CB 1.730 33.677 31.823 0.206 0.000 1.028 136 V HN 1.242 nan 8.190 nan 0.000 0.430 137 I N 1.958 122.729 120.570 0.335 0.000 2.865 137 I HA 0.955 5.123 4.170 -0.002 0.000 0.302 137 I C -0.384 175.866 176.117 0.222 0.000 1.140 137 I CA -0.555 60.921 61.300 0.294 0.000 1.021 137 I CB 2.112 40.320 38.000 0.347 0.000 1.233 137 I HN 1.258 nan 8.210 nan 0.000 0.427 138 A N 5.847 128.765 122.820 0.164 0.000 2.593 138 A HA 0.940 5.258 4.320 -0.002 0.000 0.290 138 A C -1.460 176.202 177.584 0.129 0.000 1.126 138 A CA -0.759 51.363 52.037 0.142 0.000 0.695 138 A CB 1.930 21.077 19.000 0.244 0.000 1.290 138 A HN 0.822 nan 8.150 nan 0.000 0.414 139 R N 0.012 120.590 120.500 0.131 0.000 2.739 139 R HA 0.655 4.994 4.340 -0.002 0.000 0.271 139 R C -1.435 174.940 176.300 0.124 0.000 1.010 139 R CA -0.560 55.605 56.100 0.109 0.000 0.897 139 R CB 1.247 31.593 30.300 0.078 0.000 1.236 139 R HN 0.710 nan 8.270 nan 0.000 0.466 140 D N 0.458 120.922 120.400 0.107 0.000 2.507 140 D HA 0.067 4.705 4.640 -0.002 0.000 0.280 140 D C 0.664 177.035 176.300 0.118 0.000 1.219 140 D CA -0.351 53.714 54.000 0.110 0.000 1.085 140 D CB 0.494 41.354 40.800 0.099 0.000 1.134 140 D HN 0.566 nan 8.370 nan 0.000 0.583 141 S N -2.107 113.676 115.700 0.138 0.000 2.650 141 S HA 0.058 4.527 4.470 -0.002 0.000 0.219 141 S C 0.704 175.384 174.600 0.132 0.000 0.960 141 S CA -0.499 57.808 58.200 0.178 0.000 0.925 141 S CB -0.533 62.829 63.200 0.270 0.000 0.775 141 S HN 0.350 nan 8.310 nan 0.000 0.525 142 R N 1.859 122.418 120.500 0.099 0.000 2.698 142 R HA 0.091 4.429 4.340 -0.002 0.000 0.266 142 R C 1.557 177.892 176.300 0.060 0.000 1.026 142 R CA -0.008 56.135 56.100 0.072 0.000 1.102 142 R CB 0.317 30.652 30.300 0.058 0.000 0.978 142 R HN 0.236 nan 8.270 nan 0.000 0.436 143 E N 1.586 121.812 120.200 0.043 0.000 2.130 143 E HA -0.211 4.138 4.350 -0.002 0.000 0.196 143 E C 1.216 177.834 176.600 0.030 0.000 0.998 143 E CA 2.299 58.718 56.400 0.031 0.000 0.806 143 E CB 0.095 29.805 29.700 0.017 0.000 0.738 143 E HN 0.677 nan 8.360 nan 0.000 0.459 144 S N -0.861 114.856 115.700 0.029 0.000 2.527 144 S HA 0.076 4.544 4.470 -0.002 0.000 0.222 144 S C 2.104 176.720 174.600 0.027 0.000 0.985 144 S CA 0.583 58.798 58.200 0.025 0.000 0.921 144 S CB 0.185 63.398 63.200 0.022 0.000 0.772 144 S HN 0.041 nan 8.310 nan 0.000 0.529 145 S N 3.646 119.368 115.700 0.036 0.000 2.353 145 S HA -0.010 4.459 4.470 -0.002 0.000 0.222 145 S C -0.655 173.963 174.600 0.031 0.000 1.035 145 S CA 1.638 59.861 58.200 0.037 0.000 1.025 145 S CB -1.381 61.853 63.200 0.057 0.000 0.902 145 S HN 0.458 nan 8.310 nan 0.000 0.440 146 P HA -0.112 nan 4.420 nan 0.000 0.215 146 P C 1.470 178.781 177.300 0.018 0.000 1.157 146 P CA 1.658 64.777 63.100 0.032 0.000 0.874 146 P CB -0.119 31.603 31.700 0.037 0.000 0.790 147 A N -0.867 121.964 122.820 0.018 0.000 1.898 147 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 147 A C 2.222 179.809 177.584 0.005 0.000 1.181 147 A CA 1.386 53.432 52.037 0.016 0.000 0.620 147 A CB -1.636 17.377 19.000 0.020 0.000 0.819 147 A HN 0.102 nan 8.150 nan 0.000 0.442 148 L N -0.557 120.664 121.223 -0.003 0.000 2.141 148 L HA -0.137 4.202 4.340 -0.002 0.000 0.209 148 L C 2.884 179.714 176.870 -0.066 0.000 1.094 148 L CA 1.376 56.199 54.840 -0.028 0.000 0.763 148 L CB -0.364 41.684 42.059 -0.020 0.000 0.908 148 L HN 0.526 nan 8.230 nan 0.000 0.437 149 S N -0.080 115.591 115.700 -0.049 0.000 2.371 149 S HA -0.155 4.313 4.470 -0.002 0.000 0.224 149 S C 2.061 176.584 174.600 -0.129 0.000 1.029 149 S CA 1.061 59.214 58.200 -0.078 0.000 0.978 149 S CB -0.050 63.137 63.200 -0.021 0.000 0.833 149 S HN 0.277 nan 8.310 nan 0.000 0.466 150 M N 0.986 120.542 119.600 -0.074 0.000 2.159 150 M HA -0.044 4.435 4.480 -0.002 0.000 0.263 150 M C 2.454 178.689 176.300 -0.108 0.000 1.063 150 M CA 1.486 56.741 55.300 -0.075 0.000 1.110 150 M CB -0.503 32.094 32.600 -0.005 0.000 1.374 150 M HN 0.501 nan 8.290 nan 0.000 0.411 151 A N -0.140 122.634 122.820 -0.077 0.000 1.902 151 A HA -0.138 4.180 4.320 -0.002 0.000 0.217 151 A C 2.175 179.590 177.584 -0.281 0.000 1.181 151 A CA 2.143 54.110 52.037 -0.118 0.000 0.623 151 A CB -1.112 17.836 19.000 -0.087 0.000 0.818 151 A HN 0.452 nan 8.150 nan 0.000 0.443 152 T N 0.360 114.707 114.554 -0.345 0.000 2.746 152 T HA -0.081 4.268 4.350 -0.002 0.000 0.267 152 T C 1.732 175.863 174.700 -0.948 0.000 1.039 152 T CA 1.475 63.233 62.100 -0.570 0.000 1.142 152 T CB -0.395 68.152 68.868 -0.535 0.000 0.866 152 T HN 0.433 nan 8.240 nan 0.000 0.444 153 I N 1.204 121.287 120.570 -0.812 0.000 2.493 153 I HA -0.142 4.027 4.170 -0.002 0.000 0.254 153 I C 2.113 177.862 176.117 -0.613 0.000 1.160 153 I CA 0.954 61.742 61.300 -0.853 0.000 1.445 153 I CB -0.308 37.325 38.000 -0.611 0.000 1.086 153 I HN 0.129 nan 8.210 nan 0.000 0.433 154 D N 0.920 121.038 120.400 -0.471 0.000 2.144 154 D HA -0.110 4.529 4.640 -0.002 0.000 0.200 154 D C 2.214 178.220 176.300 -0.491 0.000 0.978 154 D CA 1.462 55.111 54.000 -0.585 0.000 0.833 154 D CB -0.381 40.350 40.800 -0.115 0.000 0.961 154 D HN 0.371 nan 8.370 nan 0.000 0.470 155 G N -0.030 108.519 108.800 -0.419 0.000 2.418 155 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 155 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 155 G C 1.646 176.354 174.900 -0.319 0.000 1.158 155 G CA 0.116 44.815 45.100 -0.669 0.000 0.771 155 G HN 0.265 nan 8.290 nan 0.000 0.545 156 F N 0.756 120.499 119.950 -0.345 0.000 2.065 156 F HA -0.174 4.352 4.527 -0.002 0.000 0.298 156 F C 3.116 178.797 175.800 -0.198 0.000 1.112 156 F CA 1.222 59.074 58.000 -0.247 0.000 1.212 156 F CB -0.109 38.724 39.000 -0.278 0.000 0.975 156 F HN 0.175 nan 8.300 nan 0.000 0.476 157 Q N -0.412 119.347 119.800 -0.068 0.000 2.488 157 Q HA -0.066 4.273 4.340 -0.002 0.000 0.211 157 Q C 1.733 177.760 176.000 0.044 0.000 0.967 157 Q CA 0.591 56.373 55.803 -0.035 0.000 0.926 157 Q CB -0.057 28.626 28.738 -0.091 0.000 0.992 157 Q HN 0.239 nan 8.270 nan 0.000 0.506 158 S N -0.003 115.676 115.700 -0.036 0.000 2.603 158 S HA 0.051 4.520 4.470 -0.002 0.000 0.220 158 S C 0.390 175.042 174.600 0.086 0.000 0.967 158 S CA 0.068 58.349 58.200 0.134 0.000 0.920 158 S CB 0.390 63.638 63.200 0.081 0.000 0.773 158 S HN 0.018 nan 8.310 nan 0.000 0.529 159 V N 3.212 123.157 119.914 0.052 0.000 2.448 159 V HA 0.356 4.475 4.120 -0.002 0.000 0.295 159 V C -2.591 173.542 176.094 0.065 0.000 1.025 159 V CA -2.473 59.855 62.300 0.047 0.000 0.859 159 V CB 1.482 33.321 31.823 0.026 0.000 0.988 159 V HN -0.007 nan 8.190 nan 0.000 0.431 160 P HA 0.082 nan 4.420 nan 0.000 0.266 160 P C -0.078 177.252 177.300 0.049 0.000 1.195 160 P CA 0.171 63.308 63.100 0.061 0.000 0.768 160 P CB 0.153 31.884 31.700 0.051 0.000 0.838 161 N N -0.360 118.370 118.700 0.051 0.000 2.641 161 N HA -0.134 4.605 4.740 -0.002 0.000 0.267 161 N C -0.899 174.629 175.510 0.030 0.000 1.087 161 N CA 1.134 54.207 53.050 0.038 0.000 0.731 161 N CB -1.674 36.829 38.487 0.026 0.000 0.886 161 N HN 0.367 nan 8.380 nan 0.000 0.547 162 T N 0.971 115.551 114.554 0.044 0.000 2.840 162 T HA 0.332 4.680 4.350 -0.002 0.000 0.287 162 T C 0.320 175.054 174.700 0.056 0.000 0.991 162 T CA -0.683 61.434 62.100 0.028 0.000 0.964 162 T CB 2.346 71.234 68.868 0.033 0.000 0.954 162 T HN 0.217 nan 8.240 nan 0.000 0.438 163 K N 3.624 124.030 120.400 0.009 0.000 2.265 163 K HA 0.511 4.830 4.320 -0.002 0.000 0.267 163 K C -1.121 175.474 176.600 -0.009 0.000 0.994 163 K CA -0.754 55.536 56.287 0.005 0.000 0.860 163 K CB 0.753 33.229 32.500 -0.039 0.000 1.099 163 K HN 0.695 nan 8.250 nan 0.000 0.448 164 Y N 0.983 121.222 120.300 -0.101 0.000 2.587 164 Y HA 0.624 5.172 4.550 -0.003 0.000 0.337 164 Y C -1.101 174.765 175.900 -0.055 0.000 1.065 164 Y CA -1.130 56.891 58.100 -0.132 0.000 1.126 164 Y CB 1.607 40.031 38.460 -0.060 0.000 1.279 164 Y HN 0.452 nan 8.280 nan 0.000 0.489 165 Q N 1.686 121.490 119.800 0.006 0.000 2.331 165 Q HA 0.336 4.675 4.340 -0.002 0.000 0.272 165 Q C -2.284 173.767 176.000 0.085 0.000 1.062 165 Q CA -0.582 55.151 55.803 -0.116 0.000 0.806 165 Q CB 1.969 30.669 28.738 -0.064 0.000 1.312 165 Q HN 0.776 nan 8.270 nan 0.000 0.431 166 D N 2.742 123.097 120.400 -0.075 0.000 2.440 166 D HA 0.255 4.894 4.640 -0.002 0.000 0.239 166 D C -0.535 175.610 176.300 -0.258 0.000 1.084 166 D CA -0.309 53.703 54.000 0.021 0.000 0.843 166 D CB 0.437 41.316 40.800 0.131 0.000 1.097 166 D HN 0.514 nan 8.370 nan 0.000 0.531 167 F N 2.239 122.050 119.950 -0.232 0.000 2.765 167 F HA 0.283 4.808 4.527 -0.003 0.000 0.302 167 F C 2.008 177.509 175.800 -0.498 0.000 1.111 167 F CA 0.524 58.199 58.000 -0.542 0.000 1.359 167 F CB 0.001 38.305 39.000 -1.159 0.000 1.097 167 F HN 0.623 nan 8.300 nan 0.000 0.577 168 G N 0.988 109.723 108.800 -0.109 0.000 2.582 168 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.288 168 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.288 168 G C 0.014 174.924 174.900 0.017 0.000 1.247 168 G CA -0.374 44.707 45.100 -0.032 0.000 0.972 168 G HN 0.134 nan 8.290 nan 0.000 0.557 169 L N 0.563 121.830 121.223 0.074 0.000 2.615 169 L HA 0.459 4.798 4.340 -0.002 0.000 0.271 169 L C 0.105 177.141 176.870 0.276 0.000 1.183 169 L CA 0.478 55.403 54.840 0.141 0.000 0.933 169 L CB -0.451 41.678 42.059 0.117 0.000 1.199 169 L HN 0.438 nan 8.230 nan 0.000 0.487 170 F N 0.928 120.889 119.950 0.017 0.000 2.654 170 F HA 0.237 4.762 4.527 -0.003 0.000 0.308 170 F C 0.394 176.164 175.800 -0.049 0.000 1.108 170 F CA -1.119 56.862 58.000 -0.031 0.000 0.957 170 F CB 2.259 41.246 39.000 -0.021 0.000 1.309 170 F HN 0.422 nan 8.300 nan 0.000 0.446 171 T N -1.074 113.403 114.554 -0.129 0.000 2.882 171 T HA 0.154 4.503 4.350 -0.002 0.000 0.287 171 T C 0.880 175.503 174.700 -0.128 0.000 1.014 171 T CA -0.348 61.674 62.100 -0.131 0.000 1.049 171 T CB 1.577 70.308 68.868 -0.227 0.000 1.001 171 T HN 0.611 nan 8.240 nan 0.000 0.525 172 T N 2.602 117.133 114.554 -0.038 0.000 2.720 172 T HA -0.019 4.330 4.350 -0.002 0.000 0.268 172 T C -0.852 173.858 174.700 0.018 0.000 1.037 172 T CA 1.562 63.687 62.100 0.042 0.000 1.144 172 T CB -1.312 67.606 68.868 0.083 0.000 0.864 172 T HN 0.577 nan 8.240 nan 0.000 0.444 173 P HA -0.022 nan 4.420 nan 0.000 0.218 173 P C 1.349 178.482 177.300 -0.279 0.000 1.149 173 P CA 0.967 63.978 63.100 -0.149 0.000 0.817 173 P CB -0.009 31.604 31.700 -0.146 0.000 0.785 174 E N -0.729 119.072 120.200 -0.665 0.000 2.110 174 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 174 E C 1.860 178.093 176.600 -0.612 0.000 0.988 174 E CA 0.619 56.310 56.400 -1.182 0.000 0.804 174 E CB -0.591 27.813 29.700 -2.161 0.000 0.745 174 E HN 0.157 nan 8.360 nan 0.000 0.458 175 L N 1.050 122.147 121.223 -0.209 0.000 2.027 175 L HA -0.188 4.150 4.340 -0.002 0.000 0.206 175 L C 2.171 179.019 176.870 -0.036 0.000 1.074 175 L CA 1.907 56.779 54.840 0.053 0.000 0.745 175 L CB -0.756 41.376 42.059 0.122 0.000 0.898 175 L HN 0.317 nan 8.230 nan 0.000 0.433 176 H N -1.617 117.408 119.070 -0.075 0.000 2.352 176 H HA -0.265 4.290 4.556 -0.002 0.000 0.299 176 H C 2.097 177.394 175.328 -0.051 0.000 1.097 176 H CA 2.351 58.364 56.048 -0.060 0.000 1.311 176 H CB -0.233 29.503 29.762 -0.043 0.000 1.377 176 H HN 0.450 nan 8.280 nan 0.000 0.504 177 Y N 1.909 122.197 120.300 -0.021 0.000 2.114 177 Y HA -0.240 4.309 4.550 -0.001 0.000 0.284 177 Y C 2.689 178.569 175.900 -0.032 0.000 1.143 177 Y CA 1.810 59.918 58.100 0.013 0.000 1.135 177 Y CB -0.413 38.045 38.460 -0.003 0.000 0.980 177 Y HN 0.017 nan 8.280 nan 0.000 0.499 178 V N -2.958 116.913 119.914 -0.071 0.000 2.515 178 V HA -0.190 3.928 4.120 -0.002 0.000 0.250 178 V C 1.949 177.915 176.094 -0.212 0.000 1.058 178 V CA 2.289 64.460 62.300 -0.215 0.000 1.064 178 V CB -1.503 30.024 31.823 -0.494 0.000 0.675 178 V HN 0.457 nan 8.190 nan 0.000 0.461 179 T N 0.365 114.811 114.554 -0.180 0.000 2.746 179 T HA -0.167 4.181 4.350 -0.002 0.000 0.267 179 T C 1.996 176.595 174.700 -0.168 0.000 1.039 179 T CA 2.223 64.231 62.100 -0.154 0.000 1.142 179 T CB -0.311 68.458 68.868 -0.165 0.000 0.866 179 T HN 0.600 nan 8.240 nan 0.000 0.444 180 R N 0.812 121.190 120.500 -0.204 0.000 2.062 180 R HA -0.099 4.240 4.340 -0.002 0.000 0.229 180 R C 2.646 178.817 176.300 -0.216 0.000 1.128 180 R CA 1.866 57.824 56.100 -0.237 0.000 0.960 180 R CB -0.492 29.604 30.300 -0.340 0.000 0.855 180 R HN 0.509 nan 8.270 nan 0.000 0.432 181 T N -0.952 113.440 114.554 -0.270 0.000 2.962 181 T HA -0.049 4.299 4.350 -0.002 0.000 0.270 181 T C 1.907 176.538 174.700 -0.115 0.000 1.088 181 T CA 0.823 62.800 62.100 -0.205 0.000 1.127 181 T CB -0.192 68.445 68.868 -0.385 0.000 0.883 181 T HN 0.199 nan 8.240 nan 0.000 0.493 182 L N 0.730 121.889 121.223 -0.106 0.000 2.376 182 L HA 0.096 4.434 4.340 -0.002 0.000 0.219 182 L C 2.302 179.139 176.870 -0.056 0.000 1.133 182 L CA 0.716 55.526 54.840 -0.051 0.000 0.816 182 L CB -0.328 41.716 42.059 -0.026 0.000 0.933 182 L HN 0.294 nan 8.230 nan 0.000 0.449 183 N N -1.324 117.328 118.700 -0.080 0.000 2.368 183 N HA -0.015 4.724 4.740 -0.002 0.000 0.178 183 N C -0.043 175.428 175.510 -0.066 0.000 1.076 183 N CA 0.454 53.458 53.050 -0.075 0.000 0.889 183 N CB 0.599 39.029 38.487 -0.095 0.000 1.040 183 N HN 0.103 nan 8.380 nan 0.000 0.463 184 D N 0.808 121.169 120.400 -0.066 0.000 2.468 184 D HA 0.194 4.833 4.640 -0.002 0.000 0.272 184 D C -1.944 174.355 176.300 -0.003 0.000 1.221 184 D CA -1.822 52.156 54.000 -0.037 0.000 0.860 184 D CB 1.237 42.005 40.800 -0.053 0.000 1.190 184 D HN -0.065 nan 8.370 nan 0.000 0.509 185 P HA -0.109 nan 4.420 nan 0.000 0.223 185 P C 0.545 177.852 177.300 0.012 0.000 1.144 185 P CA 0.674 63.774 63.100 0.000 0.000 0.783 185 P CB 0.599 32.297 31.700 -0.003 0.000 0.771 186 D N -1.001 119.411 120.400 0.020 0.000 2.224 186 D HA -0.088 4.551 4.640 -0.002 0.000 0.205 186 D C 1.482 177.801 176.300 0.032 0.000 0.965 186 D CA 0.630 54.636 54.000 0.010 0.000 0.852 186 D CB -0.768 40.033 40.800 0.002 0.000 0.947 186 D HN 0.169 nan 8.370 nan 0.000 0.494 187 F N 0.742 120.642 119.950 -0.082 0.000 2.502 187 F HA 0.203 4.729 4.527 -0.002 0.000 0.298 187 F C 1.031 176.803 175.800 -0.046 0.000 1.111 187 F CA 0.961 58.915 58.000 -0.077 0.000 1.445 187 F CB 0.391 39.329 39.000 -0.103 0.000 1.081 187 F HN -0.056 nan 8.300 nan 0.000 0.558 188 G N 0.502 109.285 108.800 -0.028 0.000 2.345 188 G HA2 0.040 3.998 3.960 -0.002 0.000 0.310 188 G HA3 0.040 3.998 3.960 -0.002 0.000 0.310 188 G C -1.503 173.429 174.900 0.053 0.000 1.476 188 G CA -1.094 44.006 45.100 -0.001 0.000 0.978 188 G HN 0.150 nan 8.290 nan 0.000 0.656 189 K N 1.691 122.166 120.400 0.124 0.000 2.416 189 K HA 0.302 4.620 4.320 -0.002 0.000 0.283 189 K C -1.389 175.328 176.600 0.194 0.000 1.037 189 K CA -1.235 55.130 56.287 0.129 0.000 0.995 189 K CB 0.789 33.366 32.500 0.129 0.000 0.938 189 K HN 0.190 nan 8.250 nan 0.000 0.475 190 P HA -0.047 nan 4.420 nan 0.000 0.286 190 P C -0.760 176.699 177.300 0.265 0.000 1.577 190 P CA 0.226 63.402 63.100 0.126 0.000 0.805 190 P CB -0.321 31.420 31.700 0.069 0.000 1.706 191 T N -5.091 109.659 114.554 0.326 0.000 2.907 191 T HA 0.283 4.632 4.350 -0.002 0.000 0.290 191 T C 1.032 175.916 174.700 0.307 0.000 1.066 191 T CA -0.767 61.539 62.100 0.344 0.000 1.012 191 T CB 2.214 71.230 68.868 0.248 0.000 1.184 191 T HN -0.088 nan 8.240 nan 0.000 0.522 192 E N 0.087 120.460 120.200 0.287 0.000 2.106 192 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 192 E C 1.449 177.977 176.600 -0.120 0.000 0.984 192 E CA 1.591 58.022 56.400 0.052 0.000 0.806 192 E CB -0.173 29.639 29.700 0.187 0.000 0.750 192 E HN 0.801 nan 8.360 nan 0.000 0.458 193 D N -0.588 119.888 120.400 0.128 0.000 2.144 193 D HA -0.103 4.535 4.640 -0.002 0.000 0.199 193 D C 1.906 178.273 176.300 0.112 0.000 0.984 193 D CA 1.568 55.713 54.000 0.242 0.000 0.834 193 D CB -0.470 40.507 40.800 0.295 0.000 0.955 193 D HN 0.265 nan 8.370 nan 0.000 0.465 194 G N -0.984 107.884 108.800 0.113 0.000 2.422 194 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.218 194 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.218 194 G C 1.545 176.398 174.900 -0.079 0.000 1.146 194 G CA 0.954 46.121 45.100 0.111 0.000 0.769 194 G HN 0.433 nan 8.290 nan 0.000 0.547 195 Y N 0.363 120.363 120.300 -0.500 0.000 2.145 195 Y HA -0.121 4.428 4.550 -0.003 0.000 0.286 195 Y C 2.564 178.103 175.900 -0.602 0.000 1.145 195 Y CA 1.503 58.967 58.100 -1.060 0.000 1.148 195 Y CB -0.404 37.303 38.460 -1.255 0.000 0.981 195 Y HN 0.320 nan 8.280 nan 0.000 0.507 196 Y N -0.434 119.553 120.300 -0.523 0.000 2.114 196 Y HA -0.288 4.261 4.550 -0.002 0.000 0.284 196 Y C 2.798 178.222 175.900 -0.795 0.000 1.143 196 Y CA 1.014 58.636 58.100 -0.797 0.000 1.135 196 Y CB -0.460 37.385 38.460 -1.026 0.000 0.980 196 Y HN 0.074 nan 8.280 nan 0.000 0.499 197 S N -0.003 115.483 115.700 -0.355 0.000 2.383 197 S HA -0.222 4.247 4.470 -0.002 0.000 0.229 197 S C 1.875 176.378 174.600 -0.161 0.000 1.030 197 S CA 1.366 59.474 58.200 -0.153 0.000 1.002 197 S CB -0.275 62.948 63.200 0.038 0.000 0.829 197 S HN 0.325 nan 8.310 nan 0.000 0.467 198 K N 0.967 121.230 120.400 -0.227 0.000 2.057 198 K HA -0.028 4.290 4.320 -0.002 0.000 0.207 198 K C 2.013 178.464 176.600 -0.248 0.000 1.049 198 K CA 0.989 57.145 56.287 -0.220 0.000 0.931 198 K CB -0.218 32.127 32.500 -0.257 0.000 0.714 198 K HN 0.286 nan 8.250 nan 0.000 0.440 199 L N 0.263 121.265 121.223 -0.368 0.000 1.976 199 L HA -0.178 4.160 4.340 -0.002 0.000 0.209 199 L C 2.647 179.410 176.870 -0.180 0.000 1.071 199 L CA 1.386 56.030 54.840 -0.327 0.000 0.746 199 L CB -0.597 41.176 42.059 -0.476 0.000 0.890 199 L HN 0.273 nan 8.230 nan 0.000 0.432 200 A N 0.182 122.881 122.820 -0.203 0.000 1.865 200 A HA -0.281 4.038 4.320 -0.002 0.000 0.217 200 A C 2.283 179.893 177.584 0.042 0.000 1.191 200 A CA 2.206 54.194 52.037 -0.081 0.000 0.623 200 A CB -0.514 18.452 19.000 -0.057 0.000 0.826 200 A HN 0.264 nan 8.150 nan 0.000 0.444 201 K N 0.986 121.394 120.400 0.013 0.000 2.032 201 K HA -0.153 4.165 4.320 -0.002 0.000 0.209 201 K C 2.210 178.839 176.600 0.049 0.000 1.048 201 K CA 2.425 58.737 56.287 0.042 0.000 0.927 201 K CB -0.566 31.946 32.500 0.019 0.000 0.712 201 K HN 0.567 nan 8.250 nan 0.000 0.441 202 S N -0.632 115.077 115.700 0.016 0.000 2.402 202 S HA -0.115 4.354 4.470 -0.002 0.000 0.229 202 S C 2.052 176.686 174.600 0.057 0.000 1.021 202 S CA 0.812 59.022 58.200 0.015 0.000 0.974 202 S CB -0.751 62.423 63.200 -0.042 0.000 0.800 202 S HN 0.375 nan 8.310 nan 0.000 0.484 203 F N 2.519 122.434 119.950 -0.059 0.000 2.146 203 F HA -0.023 4.502 4.527 -0.003 0.000 0.298 203 F C 2.625 178.442 175.800 0.028 0.000 1.096 203 F CA 1.629 59.607 58.000 -0.036 0.000 1.275 203 F CB -0.389 38.557 39.000 -0.089 0.000 1.008 203 F HN 0.181 nan 8.300 nan 0.000 0.480 204 Q N -0.076 119.857 119.800 0.222 0.000 2.119 204 Q HA -0.181 4.158 4.340 -0.002 0.000 0.201 204 Q C 2.103 178.176 176.000 0.121 0.000 0.972 204 Q CA 1.433 57.343 55.803 0.177 0.000 0.847 204 Q CB -0.298 28.539 28.738 0.165 0.000 0.903 204 Q HN 0.421 nan 8.270 nan 0.000 0.433 205 E N 0.821 121.068 120.200 0.077 0.000 2.070 205 E HA -0.196 4.153 4.350 -0.002 0.000 0.197 205 E C 2.035 178.660 176.600 0.043 0.000 1.004 205 E CA 1.107 57.542 56.400 0.058 0.000 0.805 205 E CB -0.168 29.558 29.700 0.043 0.000 0.744 205 E HN 0.451 nan 8.360 nan 0.000 0.451 206 I N -0.073 120.499 120.570 0.003 0.000 2.202 206 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 206 I C 2.536 178.665 176.117 0.021 0.000 1.091 206 I CA 1.018 62.315 61.300 -0.005 0.000 1.368 206 I CB -0.472 37.493 38.000 -0.058 0.000 1.058 206 I HN 0.053 nan 8.210 nan 0.000 0.410 207 Y N 2.010 122.189 120.300 -0.202 0.000 2.193 207 Y HA -0.312 4.237 4.550 -0.002 0.000 0.285 207 Y C 2.654 178.550 175.900 -0.006 0.000 1.166 207 Y CA 2.211 60.217 58.100 -0.156 0.000 1.181 207 Y CB -0.532 37.782 38.460 -0.243 0.000 0.976 207 Y HN 0.070 nan 8.280 nan 0.000 0.520 208 T N 0.719 115.335 114.554 0.103 0.000 2.867 208 T HA -0.119 4.230 4.350 -0.002 0.000 0.268 208 T C 1.921 176.615 174.700 -0.010 0.000 1.057 208 T CA 1.658 63.785 62.100 0.045 0.000 1.136 208 T CB -0.288 68.638 68.868 0.098 0.000 0.874 208 T HN 0.363 nan 8.240 nan 0.000 0.466 209 I N 0.521 121.102 120.570 0.019 0.000 2.439 209 I HA -0.077 4.092 4.170 -0.002 0.000 0.251 209 I C 1.834 177.966 176.117 0.026 0.000 1.139 209 I CA 0.060 61.382 61.300 0.037 0.000 1.438 209 I CB -0.295 37.751 38.000 0.076 0.000 1.085 209 I HN 0.308 nan 8.210 nan 0.000 0.427 210 C N 0.554 119.860 119.300 0.010 0.000 2.611 210 C HA 0.083 4.541 4.460 -0.002 0.000 0.248 210 C C 1.222 176.142 174.990 -0.115 0.000 2.483 210 C CA -0.430 58.578 59.018 -0.018 0.000 1.770 210 C CB -0.216 27.573 27.740 0.081 0.000 1.900 210 C HN 0.297 nan 8.230 nan 0.000 0.545 215 E N 2.244 122.526 120.200 0.136 0.000 2.384 215 E HA 0.364 4.713 4.350 -0.002 0.000 0.266 215 E C -0.548 176.178 176.600 0.211 0.000 1.012 215 E CA -0.025 56.461 56.400 0.143 0.000 0.901 215 E CB 0.573 30.340 29.700 0.111 0.000 0.967 215 E HN 0.527 nan 8.360 nan 0.000 0.435 216 K N 3.745 124.231 120.400 0.144 0.000 2.326 216 K HA 0.229 4.547 4.320 -0.002 0.000 0.275 216 K C -0.068 176.587 176.600 0.093 0.000 1.018 216 K CA -0.230 56.122 56.287 0.108 0.000 0.962 216 K CB 0.660 33.173 32.500 0.022 0.000 0.953 216 K HN 0.527 nan 8.250 nan 0.000 0.475 217 I N 2.125 122.738 120.570 0.071 0.000 2.441 217 I HA 0.002 4.170 4.170 -0.002 0.000 0.287 217 I C 0.201 176.335 176.117 0.027 0.000 1.049 217 I CA -0.134 61.203 61.300 0.061 0.000 1.381 217 I CB 0.865 38.899 38.000 0.056 0.000 1.409 217 I HN 0.622 nan 8.210 nan 0.000 0.523 218 D N 5.811 126.221 120.400 0.017 0.000 2.217 218 D HA 0.714 5.353 4.640 -0.002 0.000 0.248 218 D C -1.112 175.167 176.300 -0.035 0.000 1.008 218 D CA -0.328 53.666 54.000 -0.011 0.000 0.914 218 D CB 1.685 42.466 40.800 -0.031 0.000 1.182 218 D HN 0.317 nan 8.370 nan 0.000 0.451 219 I N 0.867 121.417 120.570 -0.033 0.000 2.828 219 I HA 0.344 4.513 4.170 -0.002 0.000 0.295 219 I C -1.645 174.447 176.117 -0.041 0.000 1.459 219 I CA -0.080 61.177 61.300 -0.072 0.000 1.015 219 I CB 2.242 40.221 38.000 -0.035 0.000 1.345 219 I HN 0.370 nan 8.210 nan 0.000 0.449 220 T N 7.506 121.994 114.554 -0.110 0.000 2.812 220 T HA 0.721 5.069 4.350 -0.002 0.000 0.282 220 T C -0.656 174.065 174.700 0.036 0.000 0.990 220 T CA -0.123 61.986 62.100 0.015 0.000 0.960 220 T CB 0.816 69.749 68.868 0.107 0.000 0.948 220 T HN 0.343 nan 8.240 nan 0.000 0.438 221 I N 2.927 123.505 120.570 0.014 0.000 2.404 221 I HA 0.342 4.511 4.170 -0.002 0.000 0.293 221 I C -0.116 175.955 176.117 -0.078 0.000 0.992 221 I CA -0.721 60.503 61.300 -0.128 0.000 1.149 221 I CB 1.622 39.415 38.000 -0.345 0.000 1.315 221 I HN 0.492 nan 8.210 nan 0.000 0.446 222 D N 5.525 125.886 120.400 -0.065 0.000 2.428 222 D HA 0.411 5.049 4.640 -0.002 0.000 0.221 222 D C 0.421 176.681 176.300 -0.067 0.000 1.123 222 D CA -0.426 53.583 54.000 0.016 0.000 0.869 222 D CB 1.482 42.363 40.800 0.136 0.000 1.032 222 D HN 0.613 nan 8.370 nan 0.000 0.506 223 A N 3.693 126.491 122.820 -0.037 0.000 2.370 223 A HA 0.499 4.817 4.320 -0.002 0.000 0.238 223 A C 1.562 179.235 177.584 0.148 0.000 1.289 223 A CA 0.328 52.385 52.037 0.034 0.000 0.885 223 A CB -0.776 18.268 19.000 0.074 0.000 0.961 223 A HN 1.299 nan 8.150 nan 0.000 0.499 224 A N 0.081 122.975 122.820 0.123 0.000 2.765 224 A HA -0.269 4.049 4.320 -0.002 0.000 0.286 224 A C 0.720 178.388 177.584 0.141 0.000 1.457 224 A CA 0.914 53.029 52.037 0.130 0.000 0.899 224 A CB -2.393 16.706 19.000 0.165 0.000 0.983 224 A HN 1.169 nan 8.150 nan 0.000 0.584 225 N N -2.616 116.171 118.700 0.144 0.000 2.727 225 N HA -0.174 4.564 4.740 -0.002 0.000 0.249 225 N C 0.431 176.063 175.510 0.202 0.000 1.048 225 N CA 1.724 54.874 53.050 0.167 0.000 0.714 225 N CB -1.473 37.090 38.487 0.128 0.000 0.959 225 N HN 1.724 nan 8.380 nan 0.000 0.544 226 G N -1.407 107.518 108.800 0.208 0.000 2.932 226 G HA2 0.483 4.442 3.960 -0.002 0.000 0.283 226 G HA3 0.483 4.442 3.960 -0.002 0.000 0.283 226 G C 0.874 175.870 174.900 0.161 0.000 1.336 226 G CA -0.076 45.141 45.100 0.195 0.000 1.056 226 G HN 0.109 nan 8.290 nan 0.000 0.522 227 V N 0.658 120.632 119.914 0.100 0.000 2.828 227 V HA -0.019 4.100 4.120 -0.002 0.000 0.260 227 V C 2.415 178.507 176.094 -0.005 0.000 1.101 227 V CA 2.776 65.065 62.300 -0.018 0.000 1.123 227 V CB -0.641 31.195 31.823 0.021 0.000 0.704 227 V HN 0.846 nan 8.190 nan 0.000 0.493 228 G N -1.043 107.822 108.800 0.107 0.000 2.509 228 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.218 228 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.218 228 G C 1.647 176.685 174.900 0.231 0.000 1.124 228 G CA 0.874 46.094 45.100 0.200 0.000 0.776 228 G HN 0.714 nan 8.290 nan 0.000 0.547 229 A N 2.024 124.932 122.820 0.146 0.000 1.845 229 A HA 0.030 4.349 4.320 -0.002 0.000 0.215 229 A C 0.996 178.623 177.584 0.072 0.000 1.195 229 A CA 1.836 53.950 52.037 0.128 0.000 0.616 229 A CB -1.135 17.973 19.000 0.181 0.000 0.832 229 A HN 0.377 nan 8.150 nan 0.000 0.443 230 P HA -0.165 nan 4.420 nan 0.000 0.218 230 P C 0.723 178.045 177.300 0.037 0.000 1.149 230 P CA 1.193 64.270 63.100 -0.039 0.000 0.817 230 P CB -0.086 31.456 31.700 -0.264 0.000 0.785 231 K N -0.237 120.198 120.400 0.058 0.000 2.025 231 K HA -0.076 4.243 4.320 -0.002 0.000 0.207 231 K C 2.170 178.827 176.600 0.095 0.000 1.049 231 K CA 0.703 57.086 56.287 0.161 0.000 0.933 231 K CB -1.396 31.195 32.500 0.151 0.000 0.714 231 K HN 0.182 nan 8.250 nan 0.000 0.438 232 I N 1.837 122.460 120.570 0.088 0.000 2.394 232 I HA -0.240 3.928 4.170 -0.002 0.000 0.251 232 I C 2.435 178.427 176.117 -0.208 0.000 1.136 232 I CA 1.346 62.638 61.300 -0.014 0.000 1.425 232 I CB -0.292 37.783 38.000 0.125 0.000 1.079 232 I HN 0.116 nan 8.210 nan 0.000 0.425 233 Q N 0.966 120.722 119.800 -0.074 0.000 2.030 233 Q HA -0.297 4.042 4.340 -0.002 0.000 0.204 233 Q C 2.187 178.153 176.000 -0.056 0.000 0.986 233 Q CA 2.466 58.265 55.803 -0.007 0.000 0.843 233 Q CB -0.454 28.367 28.738 0.139 0.000 0.904 233 Q HN 0.573 nan 8.270 nan 0.000 0.420 234 E N -0.541 119.618 120.200 -0.067 0.000 2.072 234 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 234 E C 1.788 178.220 176.600 -0.280 0.000 0.985 234 E CA 1.233 57.564 56.400 -0.116 0.000 0.801 234 E CB -0.554 29.107 29.700 -0.065 0.000 0.750 234 E HN 0.410 nan 8.360 nan 0.000 0.452 235 L N 0.099 121.020 121.223 -0.504 0.000 2.017 235 L HA -0.064 4.275 4.340 -0.002 0.000 0.208 235 L C 2.139 178.839 176.870 -0.283 0.000 1.073 235 L CA 1.720 56.222 54.840 -0.563 0.000 0.745 235 L CB -0.505 41.237 42.059 -0.529 0.000 0.894 235 L HN 0.277 nan 8.230 nan 0.000 0.432 236 L N -0.793 120.192 121.223 -0.398 0.000 2.072 236 L HA -0.127 4.211 4.340 -0.002 0.000 0.205 236 L C 2.594 179.386 176.870 -0.129 0.000 1.079 236 L CA 1.289 55.867 54.840 -0.436 0.000 0.752 236 L CB -0.638 40.789 42.059 -1.052 0.000 0.906 236 L HN 0.319 nan 8.230 nan 0.000 0.436 237 E N 0.672 120.869 120.200 -0.005 0.000 2.047 237 E HA -0.169 4.180 4.350 -0.002 0.000 0.191 237 E C 2.125 178.784 176.600 0.099 0.000 0.987 237 E CA 1.389 57.909 56.400 0.199 0.000 0.799 237 E CB 0.141 29.986 29.700 0.242 0.000 0.752 237 E HN 0.193 nan 8.360 nan 0.000 0.449 238 K N -0.833 119.563 120.400 -0.007 0.000 2.137 238 K HA -0.051 4.267 4.320 -0.002 0.000 0.202 238 K C 1.883 178.327 176.600 -0.260 0.000 1.052 238 K CA 1.040 57.232 56.287 -0.160 0.000 0.961 238 K CB -0.135 32.192 32.500 -0.289 0.000 0.741 238 K HN 0.288 nan 8.250 nan 0.000 0.452 239 Y N -0.022 120.203 120.300 -0.125 0.000 2.524 239 Y HA 0.227 4.775 4.550 -0.002 0.000 0.270 239 Y C 1.538 177.376 175.900 -0.103 0.000 1.094 239 Y CA 0.185 58.218 58.100 -0.111 0.000 1.276 239 Y CB 0.364 38.733 38.460 -0.152 0.000 1.130 239 Y HN -0.179 nan 8.280 nan 0.000 0.536 240 L N 0.073 121.307 121.223 0.018 0.000 3.218 240 L HA 0.185 4.524 4.340 -0.002 0.000 0.279 240 L C 1.692 178.542 176.870 -0.033 0.000 1.287 240 L CA -0.021 54.773 54.840 -0.076 0.000 1.024 240 L CB -0.114 41.778 42.059 -0.278 0.000 1.409 240 L HN 0.303 nan 8.230 nan 0.000 0.580 241 H N 1.659 120.704 119.070 -0.041 0.000 2.421 241 H HA -0.111 4.444 4.556 -0.002 0.000 0.298 241 H C 1.488 176.806 175.328 -0.017 0.000 1.087 241 H CA 1.628 57.674 56.048 -0.004 0.000 1.330 241 H CB 0.569 30.331 29.762 -0.001 0.000 1.388 241 H HN 0.361 nan 8.280 nan 0.000 0.526 242 K N -0.033 120.459 120.400 0.152 0.000 2.228 242 K HA -0.072 4.246 4.320 -0.002 0.000 0.202 242 K C 1.724 178.301 176.600 -0.038 0.000 1.051 242 K CA 1.282 57.629 56.287 0.101 0.000 0.960 242 K CB 0.326 32.884 32.500 0.096 0.000 0.743 242 K HN 0.284 nan 8.250 nan 0.000 0.458 243 E N -0.131 119.967 120.200 -0.170 0.000 2.415 243 E HA 0.197 4.546 4.350 -0.002 0.000 0.197 243 E C 0.056 176.499 176.600 -0.263 0.000 1.007 243 E CA 0.334 56.477 56.400 -0.429 0.000 0.890 243 E CB 0.619 29.895 29.700 -0.706 0.000 0.891 243 E HN 0.119 nan 8.360 nan 0.000 0.496 244 I N 0.507 120.974 120.570 -0.171 0.000 2.647 244 I HA 0.282 4.451 4.170 -0.002 0.000 0.295 244 I C -0.786 175.311 176.117 -0.033 0.000 1.078 244 I CA -1.083 60.155 61.300 -0.104 0.000 1.048 244 I CB 2.292 40.190 38.000 -0.170 0.000 1.239 244 I HN -0.132 nan 8.210 nan 0.000 0.421 245 S N 5.474 121.176 115.700 0.003 0.000 2.472 245 S HA 0.866 5.334 4.470 -0.002 0.000 0.303 245 S C -0.760 173.894 174.600 0.091 0.000 1.099 245 S CA -0.540 57.654 58.200 -0.010 0.000 1.077 245 S CB 1.489 64.650 63.200 -0.064 0.000 1.031 245 S HN 0.559 nan 8.310 nan 0.000 0.487 246 F N -0.989 118.897 119.950 -0.107 0.000 2.715 246 F HA 0.900 5.425 4.527 -0.002 0.000 0.318 246 F C -1.118 174.646 175.800 -0.061 0.000 1.141 246 F CA -0.830 57.117 58.000 -0.089 0.000 0.950 246 F CB 1.343 40.285 39.000 -0.096 0.000 1.374 246 F HN 0.527 nan 8.300 nan 0.000 0.477 247 T N 1.376 115.930 114.554 -0.000 0.000 2.956 247 T HA 0.590 4.938 4.350 -0.002 0.000 0.312 247 T C -1.677 173.110 174.700 0.146 0.000 1.151 247 T CA -0.631 61.434 62.100 -0.059 0.000 1.024 247 T CB 2.023 70.867 68.868 -0.040 0.000 1.140 247 T HN 0.629 nan 8.240 nan 0.000 0.473 248 V N 3.403 123.400 119.914 0.137 0.000 2.495 248 V HA 0.756 4.875 4.120 -0.002 0.000 0.298 248 V C -0.075 176.071 176.094 0.087 0.000 1.031 248 V CA -0.716 61.664 62.300 0.134 0.000 0.871 248 V CB 1.630 33.561 31.823 0.180 0.000 0.988 248 V HN 0.806 nan 8.190 nan 0.000 0.432 249 V N 1.958 121.916 119.914 0.074 0.000 2.769 249 V HA 0.698 4.817 4.120 -0.002 0.000 0.312 249 V C -0.047 176.085 176.094 0.064 0.000 1.061 249 V CA -1.004 61.336 62.300 0.067 0.000 0.931 249 V CB 1.797 33.661 31.823 0.068 0.000 1.010 249 V HN 0.868 nan 8.190 nan 0.000 0.433 250 N N 2.220 120.958 118.700 0.063 0.000 2.726 250 N HA -0.131 4.607 4.740 -0.002 0.000 0.253 250 N C 0.555 176.126 175.510 0.103 0.000 1.059 250 N CA 1.065 54.157 53.050 0.071 0.000 0.701 250 N CB -1.116 37.405 38.487 0.058 0.000 0.899 250 N HN 1.396 nan 8.380 nan 0.000 0.548 251 G N -0.672 108.200 108.800 0.120 0.000 3.774 251 G HA2 0.051 4.010 3.960 -0.002 0.000 0.287 251 G HA3 0.051 4.010 3.960 -0.002 0.000 0.287 251 G C 0.047 175.082 174.900 0.224 0.000 1.030 251 G CA -0.156 45.053 45.100 0.182 0.000 0.824 251 G HN 0.196 nan 8.290 nan 0.000 0.518 252 D N 1.156 121.639 120.400 0.139 0.000 2.713 252 D HA 0.089 4.728 4.640 -0.002 0.000 0.229 252 D C 1.497 177.831 176.300 0.057 0.000 1.136 252 D CA -0.978 53.055 54.000 0.055 0.000 1.010 252 D CB -0.207 40.603 40.800 0.016 0.000 1.084 252 D HN 0.540 nan 8.370 nan 0.000 0.495 253 Y N 0.203 120.543 120.300 0.066 0.000 2.439 253 Y HA 0.089 4.638 4.550 -0.002 0.000 0.292 253 Y C 1.453 177.387 175.900 0.056 0.000 1.130 253 Y CA 0.577 58.719 58.100 0.070 0.000 1.254 253 Y CB -0.112 38.400 38.460 0.088 0.000 1.000 253 Y HN -0.044 nan 8.280 nan 0.000 0.554 254 K N 0.758 120.812 120.400 -0.577 0.000 2.525 254 K HA -0.066 4.252 4.320 -0.002 0.000 0.192 254 K C 0.412 176.921 176.600 -0.152 0.000 1.029 254 K CA 0.476 56.533 56.287 -0.383 0.000 1.029 254 K CB 0.057 32.277 32.500 -0.466 0.000 0.814 254 K HN 0.423 nan 8.250 nan 0.000 0.503 255 Q N 1.216 120.958 119.800 -0.097 0.000 2.721 255 Q HA 0.128 4.467 4.340 -0.002 0.000 0.257 255 Q C -1.980 174.008 176.000 -0.021 0.000 1.070 255 Q CA -2.058 53.712 55.803 -0.054 0.000 0.910 255 Q CB 0.932 29.638 28.738 -0.052 0.000 1.163 255 Q HN -0.106 nan 8.270 nan 0.000 0.501 256 P HA -0.250 nan 4.420 nan 0.000 0.217 256 P C 0.344 177.638 177.300 -0.009 0.000 1.148 256 P CA 1.704 64.813 63.100 0.015 0.000 0.834 256 P CB 0.101 31.811 31.700 0.017 0.000 0.783 257 N N 0.123 118.791 118.700 -0.053 0.000 2.519 257 N HA -0.121 4.617 4.740 -0.002 0.000 0.186 257 N C 1.548 176.956 175.510 -0.169 0.000 1.062 257 N CA 0.945 53.924 53.050 -0.119 0.000 0.910 257 N CB -1.416 36.977 38.487 -0.156 0.000 0.958 257 N HN 0.256 nan 8.380 nan 0.000 0.445 258 L N -0.694 120.486 121.223 -0.072 0.000 2.607 258 L HA 0.304 4.642 4.340 -0.002 0.000 0.228 258 L C 0.222 177.161 176.870 0.115 0.000 1.123 258 L CA -0.599 54.243 54.840 0.004 0.000 0.890 258 L CB -0.120 41.955 42.059 0.027 0.000 1.103 258 L HN 0.159 nan 8.230 nan 0.000 0.468 259 L N 2.018 123.297 121.223 0.094 0.000 2.534 259 L HA 0.044 4.383 4.340 -0.002 0.000 0.271 259 L C 0.806 177.770 176.870 0.156 0.000 1.178 259 L CA 0.658 55.572 54.840 0.124 0.000 0.907 259 L CB -0.349 41.772 42.059 0.104 0.000 1.164 259 L HN 0.252 nan 8.230 nan 0.000 0.482 260 N N 3.183 121.975 118.700 0.153 0.000 2.708 260 N HA -0.333 4.406 4.740 -0.002 0.000 0.251 260 N C -0.433 175.162 175.510 0.141 0.000 1.123 260 N CA 1.189 54.328 53.050 0.148 0.000 0.739 260 N CB -1.588 36.998 38.487 0.165 0.000 1.113 260 N HN 0.547 nan 8.380 nan 0.000 0.561 261 F N 2.106 122.034 119.950 -0.037 0.000 2.371 261 F HA 0.194 4.720 4.527 -0.002 0.000 0.363 261 F C 0.534 176.193 175.800 -0.236 0.000 1.122 261 F CA -0.399 57.549 58.000 -0.088 0.000 1.129 261 F CB 0.527 39.495 39.000 -0.052 0.000 1.173 261 F HN -0.021 nan 8.300 nan 0.000 0.489 262 D N 3.377 123.239 120.400 -0.896 0.000 2.911 262 D HA -0.253 4.385 4.640 -0.002 0.000 0.227 262 D C -0.451 175.097 176.300 -1.254 0.000 1.164 262 D CA 1.311 54.520 54.000 -1.318 0.000 0.782 262 D CB -1.398 38.880 40.800 -0.870 0.000 1.094 262 D HN 0.576 nan 8.370 nan 0.000 0.425 263 C N -4.425 114.373 119.300 -0.836 0.000 3.249 263 C HA 0.840 5.299 4.460 -0.002 0.000 0.350 263 C C 0.450 175.409 174.990 -0.051 0.000 1.431 263 C CA 0.243 59.054 59.018 -0.345 0.000 1.209 263 C CB 1.607 29.255 27.740 -0.155 0.000 1.546 263 C HN 1.250 nan 8.230 nan 0.000 0.450 264 G N -0.455 108.393 108.800 0.081 0.000 2.663 264 G HA2 0.454 4.413 3.960 -0.002 0.000 0.686 264 G HA3 0.454 4.413 3.960 -0.002 0.000 0.686 264 G C 0.548 175.566 174.900 0.195 0.000 1.246 264 G CA 0.389 45.584 45.100 0.158 0.000 0.795 264 G HN 2.559 nan 8.290 nan 0.000 0.627 265 A N 0.099 123.040 122.820 0.202 0.000 1.892 265 A HA -0.056 4.263 4.320 -0.002 0.000 0.218 265 A C 2.070 179.721 177.584 0.110 0.000 1.188 265 A CA 2.907 55.050 52.037 0.178 0.000 0.631 265 A CB -0.664 18.433 19.000 0.162 0.000 0.822 265 A HN 1.350 nan 8.150 nan 0.000 0.447 266 D N -2.237 118.213 120.400 0.084 0.000 2.117 266 D HA -0.210 4.428 4.640 -0.002 0.000 0.197 266 D C 1.744 178.073 176.300 0.049 0.000 0.987 266 D CA 1.589 55.597 54.000 0.014 0.000 0.829 266 D CB -0.283 40.508 40.800 -0.015 0.000 0.961 266 D HN 0.552 nan 8.370 nan 0.000 0.460 267 Y N 0.164 120.451 120.300 -0.022 0.000 2.181 267 Y HA -0.159 4.390 4.550 -0.002 0.000 0.288 267 Y C 2.021 177.847 175.900 -0.123 0.000 1.146 267 Y CA 1.408 59.465 58.100 -0.071 0.000 1.164 267 Y CB -0.267 38.144 38.460 -0.082 0.000 0.982 267 Y HN -0.075 nan 8.280 nan 0.000 0.515 268 V N 0.579 120.490 119.914 -0.006 0.000 2.379 268 V HA -0.223 3.896 4.120 -0.002 0.000 0.245 268 V C 2.294 178.294 176.094 -0.157 0.000 1.044 268 V CA 2.141 64.342 62.300 -0.164 0.000 1.036 268 V CB -0.653 31.124 31.823 -0.076 0.000 0.664 268 V HN 0.260 nan 8.190 nan 0.000 0.453 269 K N 0.713 121.083 120.400 -0.051 0.000 2.057 269 K HA -0.124 4.194 4.320 -0.002 0.000 0.206 269 K C 2.042 178.592 176.600 -0.084 0.000 1.050 269 K CA 2.158 58.433 56.287 -0.021 0.000 0.935 269 K CB -0.832 31.675 32.500 0.011 0.000 0.715 269 K HN 0.423 nan 8.250 nan 0.000 0.439 270 T N 1.072 115.546 114.554 -0.134 0.000 2.821 270 T HA -0.007 4.341 4.350 -0.002 0.000 0.267 270 T C 1.026 175.584 174.700 -0.235 0.000 1.046 270 T CA 1.401 63.408 62.100 -0.156 0.000 1.139 270 T CB -0.180 68.605 68.868 -0.139 0.000 0.871 270 T HN 0.289 nan 8.240 nan 0.000 0.454 271 N N 0.660 119.127 118.700 -0.388 0.000 2.254 271 N HA 0.043 4.781 4.740 -0.002 0.000 0.190 271 N C -0.184 175.067 175.510 -0.431 0.000 1.107 271 N CA 0.103 52.877 53.050 -0.459 0.000 0.869 271 N CB 0.328 38.363 38.487 -0.753 0.000 0.983 271 N HN 0.275 nan 8.380 nan 0.000 0.487 272 Q N 0.326 119.895 119.800 -0.384 0.000 2.463 272 Q HA -0.193 4.145 4.340 -0.002 0.000 0.299 272 Q C -0.438 175.059 176.000 -0.839 0.000 1.353 272 Q CA 1.033 56.617 55.803 -0.365 0.000 0.828 272 Q CB -1.955 26.674 28.738 -0.181 0.000 1.157 272 Q HN 0.668 nan 8.270 nan 0.000 0.436 273 K N -1.738 117.951 120.400 -1.184 0.000 2.555 273 K HA 0.660 4.978 4.320 -0.002 0.000 0.279 273 K C -0.356 175.516 176.600 -1.212 0.000 0.986 273 K CA -1.125 54.367 56.287 -1.324 0.000 0.880 273 K CB 1.261 33.366 32.500 -0.659 0.000 1.474 273 K HN -0.002 nan 8.250 nan 0.000 0.433 274 L N 1.976 122.719 121.223 -0.799 0.000 2.483 274 L HA 0.223 4.562 4.340 -0.002 0.000 0.275 274 L C -1.750 175.024 176.870 -0.160 0.000 1.220 274 L CA -1.423 53.204 54.840 -0.356 0.000 0.833 274 L CB 0.184 42.165 42.059 -0.130 0.000 1.102 274 L HN 0.582 nan 8.230 nan 0.000 0.490 275 P HA 0.150 nan 4.420 nan 0.000 0.281 275 P C -1.193 176.055 177.300 -0.087 0.000 1.264 275 P CA -0.850 62.225 63.100 -0.041 0.000 0.824 275 P CB 1.032 32.734 31.700 0.002 0.000 1.092 276 K N 1.032 121.331 120.400 -0.168 0.000 2.469 276 K HA -0.072 4.246 4.320 -0.002 0.000 0.274 276 K C 0.425 176.992 176.600 -0.055 0.000 0.983 276 K CA 0.682 56.897 56.287 -0.119 0.000 0.974 276 K CB -0.548 31.861 32.500 -0.153 0.000 0.913 276 K HN 0.462 nan 8.250 nan 0.000 0.493 277 N N -0.311 118.368 118.700 -0.035 0.000 2.936 277 N HA -0.192 4.546 4.740 -0.002 0.000 0.236 277 N C -1.272 174.235 175.510 -0.005 0.000 0.930 277 N CA 0.803 53.847 53.050 -0.010 0.000 0.966 277 N CB -0.724 37.767 38.487 0.006 0.000 1.090 277 N HN 0.152 nan 8.380 nan 0.000 0.592 278 V N 1.898 121.795 119.914 -0.029 0.000 2.364 278 V HA 0.202 4.321 4.120 -0.002 0.000 0.272 278 V C 0.438 176.477 176.094 -0.092 0.000 1.036 278 V CA -0.408 61.851 62.300 -0.069 0.000 0.880 278 V CB 1.385 33.133 31.823 -0.126 0.000 0.991 278 V HN 0.079 nan 8.190 nan 0.000 0.460 279 K N 6.454 126.821 120.400 -0.054 0.000 2.319 279 K HA 0.365 4.684 4.320 -0.002 0.000 0.237 279 K C -2.526 174.066 176.600 -0.014 0.000 1.113 279 K CA -1.638 54.635 56.287 -0.023 0.000 1.072 279 K CB 0.455 32.965 32.500 0.017 0.000 1.734 279 K HN 0.389 nan 8.250 nan 0.000 0.429 280 P HA -0.023 nan 4.420 nan 0.000 0.262 280 P C -0.363 177.020 177.300 0.138 0.000 1.182 280 P CA -0.227 62.853 63.100 -0.034 0.000 0.761 280 P CB 0.818 32.464 31.700 -0.090 0.000 0.795 281 V N 4.733 124.818 119.914 0.285 0.000 2.394 281 V HA 0.136 4.254 4.120 -0.002 0.000 0.282 281 V C 0.979 177.199 176.094 0.209 0.000 1.031 281 V CA -0.714 61.702 62.300 0.195 0.000 0.881 281 V CB 0.660 32.584 31.823 0.169 0.000 0.982 281 V HN 0.564 nan 8.190 nan 0.000 0.451 282 N N 4.889 123.675 118.700 0.143 0.000 2.292 282 N HA -0.033 4.705 4.740 -0.002 0.000 0.242 282 N C 0.589 176.193 175.510 0.157 0.000 1.243 282 N CA 0.247 53.387 53.050 0.149 0.000 0.851 282 N CB -0.007 38.541 38.487 0.101 0.000 1.093 282 N HN 0.756 nan 8.380 nan 0.000 0.450 283 N N -0.403 118.430 118.700 0.223 0.000 2.732 283 N HA -0.216 4.523 4.740 -0.002 0.000 0.250 283 N C -0.552 174.979 175.510 0.035 0.000 1.097 283 N CA 1.137 54.262 53.050 0.124 0.000 0.812 283 N CB -0.686 37.820 38.487 0.030 0.000 1.148 283 N HN 0.642 nan 8.380 nan 0.000 0.572 284 K N 1.025 121.484 120.400 0.098 0.000 2.183 284 K HA 0.340 4.658 4.320 -0.002 0.000 0.274 284 K C -0.155 176.352 176.600 -0.156 0.000 1.009 284 K CA -0.651 55.593 56.287 -0.072 0.000 0.888 284 K CB 0.803 33.225 32.500 -0.131 0.000 1.078 284 K HN 0.011 nan 8.250 nan 0.000 0.459 285 L N 5.266 126.348 121.223 -0.235 0.000 2.360 285 L HA 0.226 4.565 4.340 -0.002 0.000 0.276 285 L C -1.498 175.095 176.870 -0.462 0.000 1.121 285 L CA 0.480 55.196 54.840 -0.208 0.000 0.845 285 L CB -0.053 41.949 42.059 -0.094 0.000 1.143 285 L HN 0.533 nan 8.230 nan 0.000 0.452 286 Y N 3.475 123.605 120.300 -0.282 0.000 2.562 286 Y HA 0.798 5.346 4.550 -0.002 0.000 0.343 286 Y C 0.121 175.652 175.900 -0.616 0.000 1.025 286 Y CA -0.536 57.304 58.100 -0.434 0.000 1.082 286 Y CB 2.020 40.160 38.460 -0.532 0.000 1.264 286 Y HN 0.716 nan 8.280 nan 0.000 0.478 287 A N 0.951 123.639 122.820 -0.221 0.000 2.449 287 A HA 0.811 5.130 4.320 -0.002 0.000 0.302 287 A C -1.257 176.340 177.584 0.021 0.000 1.048 287 A CA -0.684 51.284 52.037 -0.115 0.000 0.708 287 A CB 1.422 20.407 19.000 -0.025 0.000 1.274 287 A HN 0.537 nan 8.150 nan 0.000 0.410 288 S N 1.010 116.842 115.700 0.220 0.000 2.502 288 S HA 0.697 5.166 4.470 -0.002 0.000 0.304 288 S C -0.769 174.044 174.600 0.355 0.000 1.097 288 S CA -0.270 58.084 58.200 0.256 0.000 1.045 288 S CB 0.511 63.949 63.200 0.397 0.000 1.019 288 S HN 0.509 nan 8.310 nan 0.000 0.481 289 F N 2.042 122.078 119.950 0.144 0.000 2.411 289 F HA 0.408 4.934 4.527 -0.002 0.000 0.324 289 F C 0.878 176.740 175.800 0.104 0.000 1.086 289 F CA -1.201 56.863 58.000 0.106 0.000 1.028 289 F CB 1.086 40.139 39.000 0.088 0.000 1.284 289 F HN 0.533 nan 8.300 nan 0.000 0.501 290 D N 0.177 120.745 120.400 0.279 0.000 2.549 290 D HA 0.200 4.838 4.640 -0.002 0.000 0.270 290 D C 1.109 177.531 176.300 0.204 0.000 1.181 290 D CA -0.424 53.697 54.000 0.203 0.000 1.070 290 D CB 0.344 41.225 40.800 0.135 0.000 1.154 290 D HN 0.573 nan 8.370 nan 0.000 0.602 291 G N -0.160 108.750 108.800 0.183 0.000 2.505 291 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.220 291 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.220 291 G C 0.781 175.761 174.900 0.132 0.000 1.145 291 G CA 1.498 46.694 45.100 0.160 0.000 0.761 291 G HN 0.729 nan 8.290 nan 0.000 0.571 292 D N -0.701 119.764 120.400 0.108 0.000 2.388 292 D HA 0.398 5.037 4.640 -0.002 0.000 0.221 292 D C 1.207 177.510 176.300 0.005 0.000 1.133 292 D CA 0.234 54.274 54.000 0.067 0.000 0.831 292 D CB -0.359 40.487 40.800 0.076 0.000 0.962 292 D HN 0.656 nan 8.370 nan 0.000 0.502 293 A N 1.878 124.693 122.820 -0.009 0.000 2.791 293 A HA -0.201 4.117 4.320 -0.002 0.000 0.292 293 A C 0.703 178.175 177.584 -0.185 0.000 1.487 293 A CA 1.188 53.111 52.037 -0.191 0.000 0.760 293 A CB -2.202 16.594 19.000 -0.340 0.000 1.031 293 A HN 0.521 nan 8.150 nan 0.000 0.503 294 D N -1.759 118.598 120.400 -0.073 0.000 2.469 294 D HA 0.290 4.929 4.640 -0.002 0.000 0.215 294 D C 0.442 176.693 176.300 -0.082 0.000 1.154 294 D CA 0.130 54.111 54.000 -0.031 0.000 0.832 294 D CB 0.110 40.965 40.800 0.090 0.000 1.008 294 D HN 0.602 nan 8.370 nan 0.000 0.506 295 R N 0.001 120.426 120.500 -0.127 0.000 2.538 295 R HA 0.561 4.900 4.340 -0.002 0.000 0.292 295 R C -1.820 174.513 176.300 0.056 0.000 1.008 295 R CA -0.846 55.168 56.100 -0.142 0.000 0.896 295 R CB 2.071 32.200 30.300 -0.284 0.000 1.187 295 R HN 0.052 nan 8.270 nan 0.000 0.440 296 L N 4.554 125.864 121.223 0.145 0.000 2.362 296 L HA 0.620 4.959 4.340 -0.002 0.000 0.275 296 L C -1.466 175.550 176.870 0.242 0.000 0.998 296 L CA -0.475 54.520 54.840 0.258 0.000 0.820 296 L CB 1.631 43.862 42.059 0.288 0.000 1.270 296 L HN 0.514 nan 8.230 nan 0.000 0.415 297 I N 4.691 125.421 120.570 0.266 0.000 2.478 297 I HA 0.340 4.508 4.170 -0.002 0.000 0.287 297 I C -0.459 175.843 176.117 0.309 0.000 1.042 297 I CA -0.238 61.217 61.300 0.258 0.000 1.067 297 I CB 1.504 39.660 38.000 0.260 0.000 1.233 297 I HN 0.641 nan 8.210 nan 0.000 0.431 298 C N 6.124 125.544 119.300 0.200 0.000 2.354 298 C HA 0.886 5.345 4.460 -0.002 0.000 0.381 298 C C -0.423 174.618 174.990 0.085 0.000 1.240 298 C CA -0.219 58.819 59.018 0.033 0.000 2.089 298 C CB 1.452 29.199 27.740 0.011 0.000 2.234 298 C HN 0.794 nan 8.230 nan 0.000 0.544 299 Y N -1.437 118.836 120.300 -0.045 0.000 2.810 299 Y HA 0.622 5.170 4.550 -0.002 0.000 0.355 299 Y C -1.050 174.852 175.900 0.004 0.000 1.211 299 Y CA -1.656 56.317 58.100 -0.212 0.000 1.112 299 Y CB 0.341 38.560 38.460 -0.402 0.000 1.383 299 Y HN 0.827 nan 8.280 nan 0.000 0.458 300 Y N -0.547 119.677 120.300 -0.128 0.000 2.689 300 Y HA 0.669 5.217 4.550 -0.002 0.000 0.333 300 Y C -1.825 174.042 175.900 -0.054 0.000 1.208 300 Y CA -1.345 56.756 58.100 0.001 0.000 1.055 300 Y CB 1.959 40.379 38.460 -0.067 0.000 1.304 300 Y HN 0.916 nan 8.280 nan 0.000 0.455 301 Q N 2.795 122.588 119.800 -0.011 0.000 2.316 301 Q HA 0.415 4.754 4.340 -0.002 0.000 0.264 301 Q C -1.118 174.877 176.000 -0.008 0.000 0.987 301 Q CA -0.999 54.732 55.803 -0.119 0.000 0.852 301 Q CB 1.312 30.073 28.738 0.038 0.000 1.287 301 Q HN 0.860 nan 8.270 nan 0.000 0.448 302 N N 2.399 121.030 118.700 -0.115 0.000 2.448 302 N HA 0.108 4.846 4.740 -0.002 0.000 0.274 302 N C 0.145 175.684 175.510 0.048 0.000 1.239 302 N CA -0.409 52.675 53.050 0.057 0.000 0.982 302 N CB 0.268 38.766 38.487 0.019 0.000 1.199 302 N HN 0.516 nan 8.380 nan 0.000 0.576 303 N N -0.657 118.078 118.700 0.058 0.000 2.585 303 N HA -0.087 4.651 4.740 -0.002 0.000 0.188 303 N C -0.523 174.999 175.510 0.020 0.000 1.102 303 N CA 0.765 53.838 53.050 0.039 0.000 0.920 303 N CB -0.218 38.291 38.487 0.036 0.000 0.963 303 N HN 0.551 nan 8.380 nan 0.000 0.447 304 D N 0.109 120.514 120.400 0.008 0.000 2.424 304 D HA 0.107 4.746 4.640 -0.002 0.000 0.220 304 D C -0.026 176.271 176.300 -0.005 0.000 1.150 304 D CA -0.185 53.814 54.000 -0.001 0.000 0.831 304 D CB -0.024 40.772 40.800 -0.007 0.000 0.981 304 D HN 0.008 nan 8.370 nan 0.000 0.500 305 N N 0.773 119.472 118.700 -0.001 0.000 2.741 305 N HA -0.216 4.523 4.740 -0.002 0.000 0.251 305 N C 0.165 175.668 175.510 -0.012 0.000 1.112 305 N CA 0.668 53.718 53.050 -0.001 0.000 0.750 305 N CB -1.169 37.319 38.487 0.002 0.000 1.119 305 N HN 0.384 nan 8.380 nan 0.000 0.561 306 K N 0.342 120.720 120.400 -0.038 0.000 2.172 306 K HA 0.271 4.589 4.320 -0.002 0.000 0.276 306 K C -0.303 176.246 176.600 -0.084 0.000 1.013 306 K CA -0.579 55.682 56.287 -0.044 0.000 0.913 306 K CB 0.462 32.925 32.500 -0.062 0.000 1.055 306 K HN 0.004 nan 8.250 nan 0.000 0.461 307 F N 4.646 124.490 119.950 -0.177 0.000 2.472 307 F HA 0.175 4.700 4.527 -0.002 0.000 0.364 307 F C -0.452 175.189 175.800 -0.266 0.000 1.090 307 F CA -0.063 57.810 58.000 -0.210 0.000 1.188 307 F CB 0.530 39.420 39.000 -0.182 0.000 1.105 307 F HN 0.240 nan 8.300 nan 0.000 0.536 308 K N 8.170 127.967 120.400 -1.006 0.000 2.449 308 K HA 0.283 4.601 4.320 -0.002 0.000 0.257 308 K C -1.104 174.956 176.600 -0.900 0.000 0.989 308 K CA -0.863 54.908 56.287 -0.861 0.000 0.916 308 K CB 1.597 33.458 32.500 -1.066 0.000 1.136 308 K HN 0.662 nan 8.250 nan 0.000 0.439 309 L N 3.608 124.468 121.223 -0.604 0.000 2.416 309 L HA 0.223 4.561 4.340 -0.002 0.000 0.272 309 L C -0.536 176.179 176.870 -0.257 0.000 1.161 309 L CA 0.253 54.899 54.840 -0.324 0.000 0.845 309 L CB 0.236 42.302 42.059 0.012 0.000 1.119 309 L HN 0.540 nan 8.230 nan 0.000 0.464 310 L N 5.490 126.591 121.223 -0.203 0.000 2.495 310 L HA 0.315 4.654 4.340 -0.002 0.000 0.248 310 L C -0.431 176.381 176.870 -0.097 0.000 1.229 310 L CA -0.823 53.827 54.840 -0.317 0.000 0.942 310 L CB 0.547 42.217 42.059 -0.647 0.000 1.242 310 L HN 0.708 nan 8.230 nan 0.000 0.484 311 D N 0.685 121.071 120.400 -0.023 0.000 2.376 311 D HA 0.076 4.714 4.640 -0.002 0.000 0.268 311 D C 1.518 177.852 176.300 0.058 0.000 1.252 311 D CA 0.096 54.131 54.000 0.058 0.000 1.041 311 D CB 0.516 41.368 40.800 0.087 0.000 1.109 311 D HN 0.189 nan 8.370 nan 0.000 0.552 312 G N -0.995 107.871 108.800 0.111 0.000 2.469 312 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.220 312 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.220 312 G C 1.053 175.958 174.900 0.010 0.000 1.136 312 G CA 0.963 46.142 45.100 0.131 0.000 0.759 312 G HN 0.555 nan 8.290 nan 0.000 0.562 313 D N 0.004 120.458 120.400 0.090 0.000 2.289 313 D HA 0.004 4.642 4.640 -0.002 0.000 0.207 313 D C 2.310 178.691 176.300 0.135 0.000 0.966 313 D CA 0.375 54.440 54.000 0.108 0.000 0.868 313 D CB 0.046 40.937 40.800 0.151 0.000 0.943 313 D HN 0.150 nan 8.370 nan 0.000 0.514 314 K N 0.802 121.279 120.400 0.127 0.000 2.148 314 K HA 0.006 4.324 4.320 -0.002 0.000 0.204 314 K C 2.309 179.055 176.600 0.243 0.000 1.050 314 K CA 0.212 56.615 56.287 0.192 0.000 0.942 314 K CB -0.173 32.285 32.500 -0.070 0.000 0.724 314 K HN 0.250 nan 8.250 nan 0.000 0.446 315 L N 1.060 122.240 121.223 -0.071 0.000 2.005 315 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 315 L C 2.607 178.991 176.870 -0.810 0.000 1.072 315 L CA 1.580 56.094 54.840 -0.543 0.000 0.744 315 L CB -0.765 40.778 42.059 -0.860 0.000 0.895 315 L HN 0.183 nan 8.230 nan 0.000 0.433 316 S N -0.752 114.571 115.700 -0.627 0.000 2.368 316 S HA -0.192 4.277 4.470 -0.002 0.000 0.225 316 S C 2.013 176.610 174.600 -0.005 0.000 1.030 316 S CA 1.573 59.665 58.200 -0.180 0.000 0.999 316 S CB -1.139 62.126 63.200 0.108 0.000 0.844 316 S HN 0.579 nan 8.310 nan 0.000 0.459 317 T N 0.267 114.854 114.554 0.055 0.000 2.962 317 T HA 0.091 4.439 4.350 -0.002 0.000 0.270 317 T C 1.667 176.450 174.700 0.138 0.000 1.088 317 T CA 0.951 63.177 62.100 0.210 0.000 1.127 317 T CB -0.566 68.552 68.868 0.417 0.000 0.883 317 T HN 0.299 nan 8.240 nan 0.000 0.493 318 L N -0.007 121.158 121.223 -0.096 0.000 2.044 318 L HA 0.285 4.623 4.340 -0.002 0.000 0.205 318 L C 2.236 179.017 176.870 -0.149 0.000 1.075 318 L CA 1.397 56.036 54.840 -0.335 0.000 0.747 318 L CB -0.764 40.716 42.059 -0.964 0.000 0.903 318 L HN 0.288 nan 8.230 nan 0.000 0.435 319 F N -0.284 119.610 119.950 -0.093 0.000 2.171 319 F HA -0.211 4.315 4.527 -0.002 0.000 0.300 319 F C 2.506 178.295 175.800 -0.019 0.000 1.090 319 F CA 0.524 58.511 58.000 -0.022 0.000 1.293 319 F CB -0.536 38.515 39.000 0.086 0.000 1.013 319 F HN 0.266 nan 8.300 nan 0.000 0.486 320 A N 0.315 123.226 122.820 0.151 0.000 1.877 320 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 320 A C 2.017 179.570 177.584 -0.050 0.000 1.186 320 A CA 1.562 53.604 52.037 0.009 0.000 0.620 320 A CB -1.013 17.993 19.000 0.010 0.000 0.822 320 A HN 0.359 nan 8.150 nan 0.000 0.443 321 L N -1.427 119.813 121.223 0.029 0.000 2.017 321 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 321 L C 2.200 179.061 176.870 -0.014 0.000 1.073 321 L CA 2.403 57.252 54.840 0.015 0.000 0.745 321 L CB -0.825 41.294 42.059 0.100 0.000 0.894 321 L HN 0.424 nan 8.230 nan 0.000 0.432 322 F N -0.033 119.840 119.950 -0.128 0.000 2.043 322 F HA -0.279 4.247 4.527 -0.003 0.000 0.297 322 F C 2.109 177.736 175.800 -0.289 0.000 1.121 322 F CA 2.221 60.120 58.000 -0.169 0.000 1.199 322 F CB -0.631 38.259 39.000 -0.184 0.000 0.968 322 F HN 0.076 nan 8.300 nan 0.000 0.478 323 L N 0.012 120.951 121.223 -0.472 0.000 2.042 323 L HA -0.267 4.072 4.340 -0.002 0.000 0.210 323 L C 2.659 178.961 176.870 -0.946 0.000 1.076 323 L CA 1.921 56.290 54.840 -0.784 0.000 0.749 323 L CB -1.024 40.650 42.059 -0.642 0.000 0.893 323 L HN 0.337 nan 8.230 nan 0.000 0.432 324 Q N -0.350 119.056 119.800 -0.657 0.000 2.096 324 Q HA -0.253 4.086 4.340 -0.002 0.000 0.204 324 Q C 2.275 178.082 176.000 -0.321 0.000 0.982 324 Q CA 1.501 56.992 55.803 -0.519 0.000 0.850 324 Q CB 0.050 28.616 28.738 -0.286 0.000 0.901 324 Q HN 0.457 nan 8.270 nan 0.000 0.422 325 Q N 0.158 119.798 119.800 -0.266 0.000 2.167 325 Q HA -0.102 4.237 4.340 -0.002 0.000 0.202 325 Q C 2.212 178.127 176.000 -0.141 0.000 0.970 325 Q CA 0.941 56.657 55.803 -0.145 0.000 0.855 325 Q CB -0.117 28.581 28.738 -0.067 0.000 0.911 325 Q HN 0.483 nan 8.270 nan 0.000 0.438 326 L N -0.558 120.484 121.223 -0.301 0.000 2.056 326 L HA -0.116 4.222 4.340 -0.002 0.000 0.207 326 L C 2.343 179.243 176.870 0.050 0.000 1.078 326 L CA 1.040 55.755 54.840 -0.209 0.000 0.749 326 L CB -0.501 41.307 42.059 -0.419 0.000 0.901 326 L HN 0.180 nan 8.230 nan 0.000 0.433 327 F N 0.427 120.253 119.950 -0.207 0.000 2.126 327 F HA -0.288 4.237 4.527 -0.002 0.000 0.299 327 F C 2.478 178.211 175.800 -0.112 0.000 1.096 327 F CA 0.785 58.691 58.000 -0.156 0.000 1.255 327 F CB -0.277 38.646 39.000 -0.130 0.000 0.997 327 F HN 0.044 nan 8.300 nan 0.000 0.479 328 K N -0.112 120.351 120.400 0.105 0.000 2.286 328 K HA -0.197 4.122 4.320 -0.002 0.000 0.203 328 K C 1.474 178.085 176.600 0.019 0.000 1.045 328 K CA 0.876 57.188 56.287 0.041 0.000 0.935 328 K CB -0.180 32.326 32.500 0.011 0.000 0.737 328 K HN 0.307 nan 8.250 nan 0.000 0.460 329 Q N -0.026 119.782 119.800 0.013 0.000 2.320 329 Q HA 0.179 4.518 4.340 -0.002 0.000 0.201 329 Q C 0.012 176.000 176.000 -0.020 0.000 0.910 329 Q CA 0.451 56.254 55.803 -0.001 0.000 0.946 329 Q CB 0.502 29.240 28.738 0.000 0.000 1.062 329 Q HN 0.330 nan 8.270 nan 0.000 0.503 330 I N 2.294 122.841 120.570 -0.039 0.000 2.500 330 I HA 0.092 4.261 4.170 -0.002 0.000 0.286 330 I C -0.701 175.392 176.117 -0.041 0.000 1.063 330 I CA -1.216 60.036 61.300 -0.080 0.000 1.062 330 I CB 1.845 39.674 38.000 -0.284 0.000 1.223 330 I HN -0.076 nan 8.210 nan 0.000 0.435 331 D N 7.887 128.306 120.400 0.032 0.000 2.458 331 D HA 0.018 4.657 4.640 -0.002 0.000 0.243 331 D C -1.746 174.563 176.300 0.014 0.000 1.146 331 D CA -1.784 52.232 54.000 0.028 0.000 0.877 331 D CB 0.707 41.535 40.800 0.046 0.000 1.176 331 D HN 0.321 nan 8.370 nan 0.000 0.461 332 P HA -0.135 nan 4.420 nan 0.000 0.234 332 P C 1.021 178.317 177.300 -0.007 0.000 1.167 332 P CA 0.905 63.986 63.100 -0.031 0.000 0.763 332 P CB -0.019 31.666 31.700 -0.027 0.000 0.835 333 T N -3.209 111.351 114.554 0.010 0.000 2.942 333 T HA 0.014 4.362 4.350 -0.002 0.000 0.265 333 T C 2.115 176.824 174.700 0.016 0.000 1.062 333 T CA 1.535 63.640 62.100 0.008 0.000 1.139 333 T CB -0.816 68.054 68.868 0.003 0.000 0.883 333 T HN 0.134 nan 8.240 nan 0.000 0.468 334 K N 0.319 120.749 120.400 0.049 0.000 2.262 334 K HA 0.597 4.916 4.320 -0.002 0.000 0.200 334 K C 0.738 177.417 176.600 0.132 0.000 1.049 334 K CA 0.506 56.827 56.287 0.057 0.000 0.979 334 K CB -0.085 32.436 32.500 0.034 0.000 0.773 334 K HN 0.567 nan 8.250 nan 0.000 0.474 335 I N -0.552 120.098 120.570 0.132 0.000 2.680 335 I HA 0.375 4.543 4.170 -0.002 0.000 0.291 335 I C -1.435 174.645 176.117 -0.063 0.000 1.244 335 I CA -0.676 60.661 61.300 0.062 0.000 1.042 335 I CB 2.416 40.459 38.000 0.072 0.000 1.277 335 I HN -0.044 nan 8.210 nan 0.000 0.423 336 S N 7.862 123.525 115.700 -0.062 0.000 2.474 336 S HA 0.831 5.300 4.470 -0.002 0.000 0.321 336 S C -1.288 173.253 174.600 -0.099 0.000 1.080 336 S CA -0.474 57.677 58.200 -0.082 0.000 1.106 336 S CB 0.229 63.409 63.200 -0.033 0.000 0.984 336 S HN 0.556 nan 8.310 nan 0.000 0.464 337 L N 4.695 125.818 121.223 -0.168 0.000 2.408 337 L HA 0.592 4.930 4.340 -0.002 0.000 0.268 337 L C -0.173 176.733 176.870 0.060 0.000 0.986 337 L CA -0.999 53.777 54.840 -0.107 0.000 0.820 337 L CB 2.070 43.945 42.059 -0.307 0.000 1.303 337 L HN 0.550 nan 8.230 nan 0.000 0.411 338 N N 2.846 121.628 118.700 0.137 0.000 2.489 338 N HA 0.691 5.430 4.740 -0.002 0.000 0.284 338 N C -0.932 174.732 175.510 0.256 0.000 1.158 338 N CA -0.346 52.834 53.050 0.217 0.000 0.965 338 N CB 2.522 41.150 38.487 0.235 0.000 1.195 338 N HN 0.415 nan 8.380 nan 0.000 0.506 339 I N -0.275 120.409 120.570 0.190 0.000 2.686 339 I HA 0.501 4.670 4.170 -0.002 0.000 0.295 339 I C 0.082 176.033 176.117 -0.276 0.000 1.114 339 I CA -0.849 60.441 61.300 -0.017 0.000 1.038 339 I CB 2.492 40.425 38.000 -0.112 0.000 1.238 339 I HN 0.439 nan 8.210 nan 0.000 0.420 340 G N 3.827 112.223 108.800 -0.673 0.000 2.667 340 G HA2 0.657 4.616 3.960 -0.002 0.000 0.298 340 G HA3 0.657 4.616 3.960 -0.002 0.000 0.298 340 G C -1.745 172.773 174.900 -0.635 0.000 1.377 340 G CA -0.444 43.913 45.100 -1.238 0.000 0.964 340 G HN 0.287 nan 8.290 nan 0.000 0.493 341 V N 1.251 120.923 119.914 -0.403 0.000 2.409 341 V HA 0.524 4.643 4.120 -0.002 0.000 0.291 341 V C -0.129 175.923 176.094 -0.069 0.000 1.020 341 V CA -0.663 61.555 62.300 -0.137 0.000 0.848 341 V CB 1.384 33.173 31.823 -0.057 0.000 0.990 341 V HN 0.587 nan 8.190 nan 0.000 0.430 342 V N 5.814 125.759 119.914 0.051 0.000 2.483 342 V HA 0.610 4.728 4.120 -0.002 0.000 0.295 342 V C -0.144 176.047 176.094 0.162 0.000 1.035 342 V CA -0.450 61.913 62.300 0.106 0.000 0.896 342 V CB 1.555 33.467 31.823 0.148 0.000 0.986 342 V HN 1.015 nan 8.190 nan 0.000 0.447 343 Q N 1.711 121.582 119.800 0.119 0.000 2.857 343 Q HA 0.726 5.065 4.340 -0.002 0.000 0.319 343 Q C -0.729 175.323 176.000 0.088 0.000 0.963 343 Q CA -1.007 54.873 55.803 0.129 0.000 0.770 343 Q CB 2.333 31.124 28.738 0.088 0.000 1.492 343 Q HN 0.808 nan 8.270 nan 0.000 0.493 344 T N -3.475 111.128 114.554 0.083 0.000 2.883 344 T HA 0.648 4.997 4.350 -0.002 0.000 0.284 344 T C 0.624 175.268 174.700 -0.093 0.000 1.041 344 T CA -0.206 61.910 62.100 0.025 0.000 1.007 344 T CB 1.270 70.221 68.868 0.139 0.000 1.220 344 T HN 0.647 nan 8.240 nan 0.000 0.552 345 A N -0.736 121.898 122.820 -0.311 0.000 2.172 345 A HA 0.104 4.422 4.320 -0.002 0.000 0.216 345 A C 1.544 178.833 177.584 -0.492 0.000 1.154 345 A CA 0.717 52.386 52.037 -0.614 0.000 0.701 345 A CB -1.277 16.878 19.000 -1.408 0.000 0.789 345 A HN 0.847 nan 8.150 nan 0.000 0.465 346 Y N -0.096 120.135 120.300 -0.115 0.000 2.583 346 Y HA 0.302 4.851 4.550 -0.003 0.000 0.293 346 Y C 1.608 177.333 175.900 -0.292 0.000 1.157 346 Y CA -0.042 57.910 58.100 -0.247 0.000 1.315 346 Y CB -0.236 38.219 38.460 -0.008 0.000 1.021 346 Y HN 0.326 nan 8.280 nan 0.000 0.536 347 A N 1.013 123.812 122.820 -0.034 0.000 2.445 347 A HA 0.011 4.329 4.320 -0.002 0.000 0.242 347 A C 0.379 177.970 177.584 0.012 0.000 1.075 347 A CA -0.456 51.598 52.037 0.028 0.000 0.777 347 A CB 0.019 19.043 19.000 0.041 0.000 1.013 347 A HN 0.358 nan 8.150 nan 0.000 0.493 348 N N 1.492 120.254 118.700 0.102 0.000 2.468 348 N HA 0.033 4.772 4.740 -0.002 0.000 0.265 348 N C 1.450 177.008 175.510 0.081 0.000 1.199 348 N CA 0.820 53.963 53.050 0.155 0.000 0.928 348 N CB 1.147 39.750 38.487 0.195 0.000 1.059 348 N HN 0.681 nan 8.380 nan 0.000 0.467 349 G N 2.545 111.407 108.800 0.104 0.000 2.507 349 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.221 349 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.221 349 G C 1.417 176.321 174.900 0.008 0.000 1.119 349 G CA 0.827 45.959 45.100 0.055 0.000 0.751 349 G HN 0.621 nan 8.290 nan 0.000 0.574 350 S N 0.741 116.453 115.700 0.020 0.000 2.402 350 S HA -0.140 4.329 4.470 -0.002 0.000 0.229 350 S C 2.780 177.176 174.600 -0.339 0.000 1.021 350 S CA 1.567 59.747 58.200 -0.033 0.000 0.974 350 S CB -0.255 63.022 63.200 0.127 0.000 0.800 350 S HN 0.715 nan 8.310 nan 0.000 0.484 351 S N 1.571 116.995 115.700 -0.460 0.000 2.368 351 S HA -0.130 4.339 4.470 -0.002 0.000 0.224 351 S C 1.919 176.339 174.600 -0.300 0.000 1.029 351 S CA 1.617 59.353 58.200 -0.774 0.000 0.988 351 S CB -1.242 61.757 63.200 -0.334 0.000 0.838 351 S HN 0.460 nan 8.310 nan 0.000 0.462 352 T N 3.622 118.091 114.554 -0.142 0.000 2.684 352 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 352 T C 1.856 176.523 174.700 -0.055 0.000 1.036 352 T CA 1.871 63.930 62.100 -0.068 0.000 1.148 352 T CB -0.462 68.382 68.868 -0.040 0.000 0.863 352 T HN 0.837 nan 8.240 nan 0.000 0.436 353 K N 0.357 120.728 120.400 -0.047 0.000 2.288 353 K HA -0.087 4.232 4.320 -0.002 0.000 0.201 353 K C 2.155 178.758 176.600 0.004 0.000 1.048 353 K CA 1.016 57.294 56.287 -0.016 0.000 0.956 353 K CB -0.513 31.991 32.500 0.007 0.000 0.746 353 K HN 0.410 nan 8.250 nan 0.000 0.461 354 Y N 2.359 122.561 120.300 -0.164 0.000 2.200 354 Y HA -0.157 4.391 4.550 -0.002 0.000 0.290 354 Y C 1.973 177.827 175.900 -0.077 0.000 1.137 354 Y CA 1.134 59.163 58.100 -0.120 0.000 1.163 354 Y CB -0.177 38.144 38.460 -0.231 0.000 0.988 354 Y HN -0.152 nan 8.280 nan 0.000 0.518 355 V N 0.976 120.801 119.914 -0.148 0.000 2.358 355 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 355 V C 2.168 178.148 176.094 -0.190 0.000 1.047 355 V CA 2.329 64.496 62.300 -0.221 0.000 1.035 355 V CB -0.614 31.158 31.823 -0.086 0.000 0.658 355 V HN 0.435 nan 8.190 nan 0.000 0.452 356 E N 0.029 120.160 120.200 -0.116 0.000 2.046 356 E HA -0.186 4.163 4.350 -0.002 0.000 0.190 356 E C 1.921 178.468 176.600 -0.087 0.000 0.982 356 E CA 1.447 57.798 56.400 -0.083 0.000 0.800 356 E CB -0.187 29.485 29.700 -0.046 0.000 0.756 356 E HN 0.591 nan 8.360 nan 0.000 0.449 357 D N 0.126 120.477 120.400 -0.082 0.000 2.183 357 D HA -0.058 4.580 4.640 -0.002 0.000 0.205 357 D C 2.060 178.305 176.300 -0.093 0.000 0.962 357 D CA 0.721 54.684 54.000 -0.062 0.000 0.849 357 D CB 0.203 40.993 40.800 -0.018 0.000 0.978 357 D HN 0.026 nan 8.370 nan 0.000 0.488 358 V N 0.575 120.379 119.914 -0.184 0.000 2.581 358 V HA 0.011 4.130 4.120 -0.002 0.000 0.240 358 V C 2.463 178.389 176.094 -0.280 0.000 1.054 358 V CA 0.549 62.715 62.300 -0.223 0.000 1.076 358 V CB -0.154 31.500 31.823 -0.281 0.000 0.748 358 V HN 0.084 nan 8.190 nan 0.000 0.474 359 L N -0.593 120.377 121.223 -0.420 0.000 2.179 359 L HA 0.092 4.430 4.340 -0.002 0.000 0.208 359 L C 0.928 177.688 176.870 -0.182 0.000 1.096 359 L CA 0.638 55.294 54.840 -0.305 0.000 0.779 359 L CB -0.445 41.404 42.059 -0.350 0.000 0.922 359 L HN 0.317 nan 8.230 nan 0.000 0.443 360 K N 0.822 121.124 120.400 -0.162 0.000 3.162 360 K HA -0.153 4.166 4.320 -0.002 0.000 0.268 360 K C -0.797 175.755 176.600 -0.079 0.000 1.062 360 K CA 0.221 56.450 56.287 -0.096 0.000 0.769 360 K CB -1.244 31.215 32.500 -0.068 0.000 1.274 360 K HN 0.123 nan 8.250 nan 0.000 0.478 361 I N 0.348 120.858 120.570 -0.101 0.000 2.530 361 I HA 0.323 4.492 4.170 -0.002 0.000 0.297 361 I C -2.042 174.028 176.117 -0.078 0.000 1.011 361 I CA -2.906 58.339 61.300 -0.092 0.000 1.107 361 I CB 1.153 39.072 38.000 -0.136 0.000 1.285 361 I HN -0.150 nan 8.210 nan 0.000 0.436 362 P HA 0.109 nan 4.420 nan 0.000 0.266 362 P C -0.693 176.553 177.300 -0.089 0.000 1.195 362 P CA 0.057 63.153 63.100 -0.008 0.000 0.768 362 P CB 0.513 32.302 31.700 0.148 0.000 0.838 363 V N 1.325 121.220 119.914 -0.031 0.000 2.823 363 V HA 0.820 4.939 4.120 -0.002 0.000 0.312 363 V C -0.594 175.509 176.094 0.016 0.000 1.072 363 V CA -0.820 61.457 62.300 -0.039 0.000 0.937 363 V CB 2.664 34.469 31.823 -0.030 0.000 1.013 363 V HN 0.287 nan 8.190 nan 0.000 0.430 364 R N 1.571 122.086 120.500 0.026 0.000 2.698 364 R HA 0.637 4.975 4.340 -0.002 0.000 0.275 364 R C -1.607 174.717 176.300 0.040 0.000 1.001 364 R CA -0.311 55.824 56.100 0.060 0.000 0.896 364 R CB 1.483 31.861 30.300 0.129 0.000 1.218 364 R HN 0.990 nan 8.270 nan 0.000 0.462 365 C N 2.288 121.600 119.300 0.020 0.000 2.319 365 C HA 0.729 5.188 4.460 -0.002 0.000 0.323 365 C C 0.490 175.477 174.990 -0.005 0.000 1.277 365 C CA -0.006 59.007 59.018 -0.008 0.000 1.517 365 C CB 0.266 27.970 27.740 -0.060 0.000 2.206 365 C HN 0.894 nan 8.230 nan 0.000 0.486 366 T N 4.239 118.800 114.554 0.011 0.000 2.927 366 T HA 0.754 5.102 4.350 -0.002 0.000 0.286 366 T C -2.974 171.703 174.700 -0.039 0.000 1.040 366 T CA -1.701 60.410 62.100 0.018 0.000 1.010 366 T CB 1.517 70.442 68.868 0.095 0.000 1.177 366 T HN 0.418 nan 8.240 nan 0.000 0.546 367 P HA 0.286 nan 4.420 nan 0.000 0.273 367 P C -0.160 177.081 177.300 -0.098 0.000 1.250 367 P CA -0.322 62.654 63.100 -0.205 0.000 0.793 367 P CB 0.074 31.486 31.700 -0.479 0.000 1.011 368 T N 0.388 114.935 114.554 -0.011 0.000 2.918 368 T HA 0.474 4.823 4.350 -0.002 0.000 0.302 368 T C 0.200 174.985 174.700 0.142 0.000 1.045 368 T CA 1.088 63.261 62.100 0.122 0.000 1.114 368 T CB -0.317 68.684 68.868 0.220 0.000 0.965 368 T HN 0.793 nan 8.240 nan 0.000 0.540 369 G N 1.012 109.915 108.800 0.171 0.000 3.400 369 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.679 369 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.679 369 G C 0.639 175.631 174.900 0.153 0.000 1.239 369 G CA -0.212 44.994 45.100 0.177 0.000 1.049 369 G HN 1.189 nan 8.290 nan 0.000 0.539 370 V N 1.637 121.587 119.914 0.060 0.000 2.363 370 V HA -0.281 3.838 4.120 -0.002 0.000 0.254 370 V C 2.638 178.722 176.094 -0.016 0.000 1.074 370 V CA 2.981 65.312 62.300 0.051 0.000 1.069 370 V CB -0.531 31.313 31.823 0.035 0.000 0.659 370 V HN 0.998 nan 8.190 nan 0.000 0.455 371 K N -0.125 120.247 120.400 -0.047 0.000 2.044 371 K HA -0.283 4.036 4.320 -0.002 0.000 0.210 371 K C 2.087 178.596 176.600 -0.151 0.000 1.049 371 K CA 2.454 58.653 56.287 -0.146 0.000 0.927 371 K CB -0.379 31.969 32.500 -0.253 0.000 0.713 371 K HN 0.767 nan 8.250 nan 0.000 0.443 372 H N -0.061 119.013 119.070 0.006 0.000 2.333 372 H HA -0.057 4.498 4.556 -0.002 0.000 0.302 372 H C 1.998 177.334 175.328 0.014 0.000 1.075 372 H CA 1.621 57.687 56.048 0.030 0.000 1.348 372 H CB -0.087 29.690 29.762 0.026 0.000 1.393 372 H HN 0.053 nan 8.280 nan 0.000 0.509 373 L N -0.110 121.155 121.223 0.071 0.000 2.046 373 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 373 L C 2.581 179.213 176.870 -0.396 0.000 1.077 373 L CA 1.731 56.523 54.840 -0.079 0.000 0.747 373 L CB -0.738 41.316 42.059 -0.009 0.000 0.896 373 L HN 0.490 nan 8.230 nan 0.000 0.432 374 H N -1.015 117.644 119.070 -0.686 0.000 2.353 374 H HA -0.229 4.326 4.556 -0.003 0.000 0.300 374 H C 2.250 177.428 175.328 -0.251 0.000 1.090 374 H CA 2.050 57.654 56.048 -0.740 0.000 1.327 374 H CB -0.077 29.400 29.762 -0.476 0.000 1.383 374 H HN 0.502 nan 8.280 nan 0.000 0.508 375 H N 0.281 119.297 119.070 -0.090 0.000 2.353 375 H HA -0.131 4.424 4.556 -0.003 0.000 0.300 375 H C 2.100 177.382 175.328 -0.076 0.000 1.090 375 H CA 1.799 57.820 56.048 -0.044 0.000 1.327 375 H CB 0.258 30.007 29.762 -0.021 0.000 1.383 375 H HN 0.385 nan 8.280 nan 0.000 0.508 376 E N 0.861 121.009 120.200 -0.086 0.000 2.152 376 E HA -0.028 4.320 4.350 -0.002 0.000 0.192 376 E C 2.188 178.795 176.600 0.012 0.000 0.983 376 E CA 1.171 57.538 56.400 -0.054 0.000 0.818 376 E CB -0.401 29.343 29.700 0.074 0.000 0.758 376 E HN 0.475 nan 8.360 nan 0.000 0.467 377 A N 0.612 123.401 122.820 -0.050 0.000 2.125 377 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 377 A C 1.797 179.402 177.584 0.035 0.000 1.156 377 A CA 1.343 53.418 52.037 0.063 0.000 0.671 377 A CB -0.484 18.509 19.000 -0.012 0.000 0.794 377 A HN 0.342 nan 8.150 nan 0.000 0.459 378 E N 0.126 120.227 120.200 -0.165 0.000 2.427 378 E HA -0.065 4.284 4.350 -0.002 0.000 0.196 378 E C 0.537 177.050 176.600 -0.146 0.000 1.028 378 E CA 0.186 56.488 56.400 -0.163 0.000 0.864 378 E CB -0.061 29.504 29.700 -0.225 0.000 0.813 378 E HN 0.484 nan 8.360 nan 0.000 0.514 379 N N 0.112 118.692 118.700 -0.201 0.000 2.449 379 N HA 0.040 4.778 4.740 -0.002 0.000 0.191 379 N C -0.663 174.397 175.510 -0.750 0.000 1.161 379 N CA 0.597 53.378 53.050 -0.448 0.000 0.863 379 N CB 0.192 38.343 38.487 -0.561 0.000 0.980 379 N HN 0.020 nan 8.380 nan 0.000 0.458 380 F N -0.801 119.114 119.950 -0.059 0.000 2.640 380 F HA 0.319 4.845 4.527 -0.002 0.000 0.324 380 F C 1.312 177.097 175.800 -0.026 0.000 1.077 380 F CA -1.133 56.847 58.000 -0.034 0.000 0.965 380 F CB 1.105 40.087 39.000 -0.030 0.000 1.351 380 F HN -0.282 nan 8.300 nan 0.000 0.487 381 D N 0.561 121.073 120.400 0.187 0.000 2.123 381 D HA 0.056 4.695 4.640 -0.002 0.000 0.200 381 D C 0.274 176.610 176.300 0.061 0.000 0.976 381 D CA 1.841 55.912 54.000 0.117 0.000 0.831 381 D CB 0.318 41.185 40.800 0.111 0.000 0.974 381 D HN 0.186 nan 8.370 nan 0.000 0.469 382 I N 0.237 120.820 120.570 0.021 0.000 2.468 382 I HA 0.380 4.549 4.170 -0.002 0.000 0.285 382 I C -0.039 176.017 176.117 -0.102 0.000 1.039 382 I CA -0.763 60.397 61.300 -0.234 0.000 1.074 382 I CB 2.383 40.160 38.000 -0.372 0.000 1.228 382 I HN -0.220 nan 8.210 nan 0.000 0.436 383 G N 5.717 114.484 108.800 -0.056 0.000 2.487 383 G HA2 0.590 4.549 3.960 -0.002 0.000 0.314 383 G HA3 0.590 4.549 3.960 -0.002 0.000 0.314 383 G C -0.840 174.103 174.900 0.073 0.000 1.267 383 G CA -0.378 44.730 45.100 0.012 0.000 0.937 383 G HN 0.301 nan 8.290 nan 0.000 0.481 384 V N 3.642 123.591 119.914 0.057 0.000 2.350 384 V HA 0.464 4.582 4.120 -0.002 0.000 0.276 384 V C -0.745 175.512 176.094 0.272 0.000 1.028 384 V CA -0.690 61.715 62.300 0.175 0.000 0.860 384 V CB 0.041 31.981 31.823 0.195 0.000 0.990 384 V HN 0.720 nan 8.190 nan 0.000 0.453 385 Y N 3.494 123.902 120.300 0.181 0.000 2.373 385 Y HA 0.875 5.424 4.550 -0.002 0.000 0.336 385 Y C -1.581 174.381 175.900 0.105 0.000 0.979 385 Y CA -1.837 56.355 58.100 0.152 0.000 1.080 385 Y CB 1.418 39.919 38.460 0.070 0.000 1.190 385 Y HN 0.380 nan 8.280 nan 0.000 0.446 386 F N 1.490 121.573 119.950 0.222 0.000 2.613 386 F HA 0.513 5.039 4.527 -0.002 0.000 0.310 386 F C -0.374 175.552 175.800 0.210 0.000 1.085 386 F CA -0.967 57.144 58.000 0.184 0.000 0.945 386 F CB 2.594 41.681 39.000 0.146 0.000 1.298 386 F HN 0.563 nan 8.300 nan 0.000 0.455 387 E N 0.456 120.897 120.200 0.401 0.000 2.212 387 E HA 0.565 4.913 4.350 -0.002 0.000 0.270 387 E C 0.181 176.958 176.600 0.296 0.000 0.956 387 E CA -0.502 56.083 56.400 0.308 0.000 0.825 387 E CB 1.866 31.728 29.700 0.270 0.000 1.167 387 E HN 0.713 nan 8.360 nan 0.000 0.400 388 A N 2.495 125.452 122.820 0.227 0.000 2.032 388 A HA -0.238 4.081 4.320 -0.002 0.000 0.221 388 A C 1.527 179.203 177.584 0.154 0.000 1.165 388 A CA 2.007 54.156 52.037 0.186 0.000 0.645 388 A CB -0.761 18.341 19.000 0.170 0.000 0.807 388 A HN 0.693 nan 8.150 nan 0.000 0.453 389 N N -1.168 117.609 118.700 0.127 0.000 2.571 389 N HA 0.237 4.976 4.740 -0.002 0.000 0.189 389 N C 1.010 176.560 175.510 0.066 0.000 1.154 389 N CA 1.358 54.445 53.050 0.062 0.000 0.907 389 N CB -0.373 38.114 38.487 -0.000 0.000 0.977 389 N HN 0.801 nan 8.380 nan 0.000 0.449 390 G N -1.382 107.525 108.800 0.179 0.000 2.195 390 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.224 390 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.224 390 G C -0.499 174.537 174.900 0.226 0.000 0.990 390 G CA -0.144 45.089 45.100 0.222 0.000 0.639 390 G HN 0.544 nan 8.290 nan 0.000 0.514 391 H N 1.245 120.420 119.070 0.174 0.000 2.819 391 H HA 0.542 5.096 4.556 -0.002 0.000 0.303 391 H C 0.790 176.040 175.328 -0.131 0.000 1.058 391 H CA 1.451 57.527 56.048 0.046 0.000 1.471 391 H CB 0.957 30.753 29.762 0.056 0.000 1.480 391 H HN 1.099 nan 8.280 nan 0.000 0.517 392 G N 1.454 110.036 108.800 -0.363 0.000 2.321 392 G HA2 0.340 4.298 3.960 -0.002 0.000 0.298 392 G HA3 0.340 4.298 3.960 -0.002 0.000 0.298 392 G C -1.050 172.998 174.900 -1.419 0.000 1.385 392 G CA -0.026 44.312 45.100 -1.270 0.000 0.856 392 G HN 0.719 nan 8.290 nan 0.000 0.584 393 T N -2.319 111.346 114.554 -1.482 0.000 2.661 393 T HA 0.583 4.931 4.350 -0.002 0.000 0.303 393 T C -1.768 172.666 174.700 -0.443 0.000 1.658 393 T CA 0.219 61.922 62.100 -0.661 0.000 0.974 393 T CB 1.316 69.947 68.868 -0.395 0.000 1.857 393 T HN 1.317 nan 8.240 nan 0.000 0.475 394 V N 2.847 122.691 119.914 -0.116 0.000 2.540 394 V HA 0.690 4.809 4.120 -0.002 0.000 0.302 394 V C -0.069 176.118 176.094 0.155 0.000 1.035 394 V CA -0.780 61.550 62.300 0.049 0.000 0.873 394 V CB 1.150 33.084 31.823 0.184 0.000 0.992 394 V HN 0.790 nan 8.190 nan 0.000 0.428 395 I N 0.434 121.111 120.570 0.178 0.000 2.603 395 I HA 0.749 4.917 4.170 -0.002 0.000 0.300 395 I C -1.424 174.816 176.117 0.204 0.000 1.017 395 I CA -0.554 60.914 61.300 0.281 0.000 1.098 395 I CB 2.080 40.237 38.000 0.261 0.000 1.279 395 I HN 0.334 nan 8.210 nan 0.000 0.437 396 F N 3.103 123.151 119.950 0.164 0.000 2.469 396 F HA 0.382 4.907 4.527 -0.003 0.000 0.332 396 F C 0.569 176.449 175.800 0.134 0.000 1.103 396 F CA -0.666 57.431 58.000 0.162 0.000 0.979 396 F CB 1.369 40.478 39.000 0.181 0.000 1.137 396 F HN 0.593 nan 8.300 nan 0.000 0.463 397 N N 4.613 123.465 118.700 0.254 0.000 2.483 397 N HA 0.048 4.787 4.740 -0.002 0.000 0.264 397 N C -2.022 173.607 175.510 0.197 0.000 1.197 397 N CA -1.020 52.133 53.050 0.170 0.000 0.927 397 N CB 1.475 40.029 38.487 0.111 0.000 1.065 397 N HN 0.229 nan 8.380 nan 0.000 0.461 398 P HA -0.190 nan 4.420 nan 0.000 0.214 398 P C 1.253 178.628 177.300 0.124 0.000 1.169 398 P CA 2.877 66.055 63.100 0.131 0.000 0.908 398 P CB -0.015 31.737 31.700 0.087 0.000 0.791 399 E N -0.289 119.969 120.200 0.098 0.000 2.070 399 E HA -0.250 4.098 4.350 -0.002 0.000 0.197 399 E C 2.166 178.834 176.600 0.114 0.000 1.004 399 E CA 2.013 58.465 56.400 0.086 0.000 0.805 399 E CB -1.807 27.929 29.700 0.060 0.000 0.744 399 E HN 0.296 nan 8.360 nan 0.000 0.451 400 A N 0.418 123.319 122.820 0.135 0.000 1.933 400 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 400 A C 2.223 179.942 177.584 0.224 0.000 1.175 400 A CA 1.974 54.108 52.037 0.162 0.000 0.628 400 A CB -0.387 18.718 19.000 0.174 0.000 0.814 400 A HN 0.614 nan 8.150 nan 0.000 0.444 401 E N -0.158 120.207 120.200 0.275 0.000 2.110 401 E HA -0.225 4.123 4.350 -0.002 0.000 0.193 401 E C 2.066 178.863 176.600 0.328 0.000 0.988 401 E CA 1.412 57.996 56.400 0.307 0.000 0.804 401 E CB -0.109 29.749 29.700 0.263 0.000 0.745 401 E HN 0.652 nan 8.360 nan 0.000 0.458 402 K N 0.863 121.397 120.400 0.223 0.000 2.057 402 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 402 K C 1.953 178.674 176.600 0.201 0.000 1.050 402 K CA 1.454 57.859 56.287 0.197 0.000 0.935 402 K CB 0.041 32.609 32.500 0.113 0.000 0.715 402 K HN -0.043 nan 8.250 nan 0.000 0.439 403 K N 0.548 121.042 120.400 0.156 0.000 2.103 403 K HA -0.114 4.205 4.320 -0.002 0.000 0.207 403 K C 2.076 178.757 176.600 0.136 0.000 1.048 403 K CA 1.659 58.023 56.287 0.129 0.000 0.930 403 K CB -0.134 32.424 32.500 0.097 0.000 0.716 403 K HN 0.229 nan 8.250 nan 0.000 0.444 404 I N -0.329 120.310 120.570 0.114 0.000 2.315 404 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 404 I C 1.685 177.753 176.117 -0.082 0.000 1.117 404 I CA 1.189 62.478 61.300 -0.018 0.000 1.404 404 I CB -0.145 37.810 38.000 -0.075 0.000 1.071 404 I HN 0.041 nan 8.210 nan 0.000 0.419 405 F N 0.826 120.802 119.950 0.045 0.000 2.456 405 F HA -0.127 4.399 4.527 -0.002 0.000 0.298 405 F C 1.842 177.678 175.800 0.060 0.000 1.104 405 F CA 0.999 59.022 58.000 0.038 0.000 1.435 405 F CB -0.223 38.785 39.000 0.012 0.000 1.078 405 F HN 0.059 nan 8.300 nan 0.000 0.546 406 D N -1.648 118.880 120.400 0.213 0.000 2.348 406 D HA -0.093 4.545 4.640 -0.002 0.000 0.211 406 D C 0.104 176.476 176.300 0.119 0.000 0.998 406 D CA 0.232 54.317 54.000 0.142 0.000 0.873 406 D CB -0.425 40.440 40.800 0.108 0.000 0.925 406 D HN 0.170 nan 8.370 nan 0.000 0.524 407 Y N 2.507 122.807 120.300 0.001 0.000 2.605 407 Y HA 0.060 4.609 4.550 -0.003 0.000 0.336 407 Y C -0.095 175.790 175.900 -0.025 0.000 1.111 407 Y CA -0.222 57.863 58.100 -0.025 0.000 1.422 407 Y CB 0.235 38.662 38.460 -0.055 0.000 1.193 407 Y HN -0.402 nan 8.280 nan 0.000 0.526 408 K N 9.284 129.536 120.400 -0.248 0.000 2.263 408 K HA 0.329 4.648 4.320 -0.002 0.000 0.272 408 K C -2.516 173.927 176.600 -0.261 0.000 1.033 408 K CA -2.169 54.032 56.287 -0.144 0.000 0.884 408 K CB 0.819 33.254 32.500 -0.108 0.000 1.107 408 K HN 0.537 nan 8.250 nan 0.000 0.460 409 P HA 0.122 nan 4.420 nan 0.000 0.270 409 P C -0.245 177.044 177.300 -0.018 0.000 1.223 409 P CA -0.062 63.069 63.100 0.052 0.000 0.785 409 P CB 1.142 32.921 31.700 0.132 0.000 0.923 410 N N 0.274 118.976 118.700 0.004 0.000 2.517 410 N HA -0.017 4.721 4.740 -0.002 0.000 0.202 410 N C 0.491 176.006 175.510 0.008 0.000 1.042 410 N CA -0.028 53.016 53.050 -0.010 0.000 0.952 410 N CB -0.095 38.385 38.487 -0.011 0.000 1.211 410 N HN 0.574 nan 8.380 nan 0.000 0.458 411 N N 1.091 119.805 118.700 0.023 0.000 2.489 411 N HA 0.027 4.765 4.740 -0.002 0.000 0.284 411 N C -0.125 175.401 175.510 0.027 0.000 1.158 411 N CA -0.145 52.917 53.050 0.020 0.000 0.965 411 N CB 1.814 40.312 38.487 0.019 0.000 1.195 411 N HN -0.017 nan 8.380 nan 0.000 0.506 412 D N 0.401 120.813 120.400 0.019 0.000 2.182 412 D HA -0.210 4.429 4.640 -0.002 0.000 0.201 412 D C 1.355 177.669 176.300 0.024 0.000 0.986 412 D CA 1.327 55.340 54.000 0.020 0.000 0.847 412 D CB 0.008 40.816 40.800 0.013 0.000 0.942 412 D HN 0.703 nan 8.370 nan 0.000 0.467 413 N N 0.385 119.097 118.700 0.021 0.000 2.025 413 N HA -0.210 4.528 4.740 -0.002 0.000 0.194 413 N C 1.654 177.180 175.510 0.027 0.000 1.044 413 N CA 1.638 54.700 53.050 0.020 0.000 0.851 413 N CB -0.198 38.297 38.487 0.013 0.000 1.036 413 N HN 0.242 nan 8.380 nan 0.000 0.422 414 E N -0.769 119.454 120.200 0.038 0.000 2.204 414 E HA -0.143 4.206 4.350 -0.002 0.000 0.195 414 E C 1.578 178.213 176.600 0.057 0.000 0.990 414 E CA 0.935 57.366 56.400 0.051 0.000 0.821 414 E CB -0.180 29.582 29.700 0.104 0.000 0.750 414 E HN 0.519 nan 8.360 nan 0.000 0.477 415 A N 0.954 123.810 122.820 0.060 0.000 2.014 415 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 415 A C 1.946 179.545 177.584 0.024 0.000 1.163 415 A CA 1.019 53.089 52.037 0.055 0.000 0.652 415 A CB -0.106 18.922 19.000 0.046 0.000 0.808 415 A HN 0.103 nan 8.150 nan 0.000 0.449 416 K N -0.335 120.078 120.400 0.023 0.000 2.076 416 K HA 0.083 4.402 4.320 -0.002 0.000 0.204 416 K C 2.319 178.923 176.600 0.006 0.000 1.051 416 K CA 0.899 57.201 56.287 0.026 0.000 0.949 416 K CB -0.220 32.309 32.500 0.047 0.000 0.726 416 K HN 0.398 nan 8.250 nan 0.000 0.443 417 A N 1.463 124.279 122.820 -0.007 0.000 1.898 417 A HA -0.153 4.165 4.320 -0.002 0.000 0.216 417 A C 2.107 179.615 177.584 -0.127 0.000 1.181 417 A CA 1.164 53.166 52.037 -0.058 0.000 0.620 417 A CB -0.432 18.539 19.000 -0.049 0.000 0.819 417 A HN 0.224 nan 8.150 nan 0.000 0.442 418 I N -0.218 120.269 120.570 -0.139 0.000 2.286 418 I HA -0.186 3.983 4.170 -0.002 0.000 0.248 418 I C 2.237 178.248 176.117 -0.177 0.000 1.115 418 I CA 1.947 63.122 61.300 -0.208 0.000 1.392 418 I CB -0.240 37.639 38.000 -0.201 0.000 1.065 418 I HN 0.373 nan 8.210 nan 0.000 0.418 419 K N -0.315 120.020 120.400 -0.109 0.000 2.057 419 K HA -0.124 4.194 4.320 -0.002 0.000 0.207 419 K C 2.003 178.548 176.600 -0.091 0.000 1.049 419 K CA 1.655 57.886 56.287 -0.094 0.000 0.931 419 K CB -0.041 32.440 32.500 -0.032 0.000 0.714 419 K HN 0.250 nan 8.250 nan 0.000 0.440 420 V N 1.511 121.375 119.914 -0.083 0.000 2.358 420 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 420 V C 2.220 178.290 176.094 -0.041 0.000 1.047 420 V CA 1.422 63.678 62.300 -0.072 0.000 1.035 420 V CB -0.374 31.343 31.823 -0.178 0.000 0.658 420 V HN 0.360 nan 8.190 nan 0.000 0.452 421 L N -0.069 121.089 121.223 -0.107 0.000 2.093 421 L HA -0.185 4.153 4.340 -0.002 0.000 0.208 421 L C 2.430 179.256 176.870 -0.074 0.000 1.085 421 L CA 1.884 56.697 54.840 -0.044 0.000 0.755 421 L CB -0.647 41.368 42.059 -0.072 0.000 0.904 421 L HN 0.347 nan 8.230 nan 0.000 0.435 422 Q N -0.619 119.020 119.800 -0.269 0.000 2.020 422 Q HA -0.187 4.151 4.340 -0.002 0.000 0.202 422 Q C 1.999 177.897 176.000 -0.170 0.000 0.982 422 Q CA 1.774 57.251 55.803 -0.542 0.000 0.838 422 Q CB -0.308 27.917 28.738 -0.855 0.000 0.899 422 Q HN 0.578 nan 8.270 nan 0.000 0.423 423 N N 0.046 118.710 118.700 -0.061 0.000 2.289 423 N HA -0.136 4.603 4.740 -0.002 0.000 0.184 423 N C 1.483 177.004 175.510 0.018 0.000 1.016 423 N CA 0.821 53.877 53.050 0.011 0.000 0.872 423 N CB -0.125 38.373 38.487 0.017 0.000 0.973 423 N HN 0.173 nan 8.380 nan 0.000 0.433 424 F N 2.220 122.132 119.950 -0.063 0.000 2.259 424 F HA -0.117 4.408 4.527 -0.003 0.000 0.298 424 F C 2.557 178.320 175.800 -0.063 0.000 1.088 424 F CA 1.109 59.099 58.000 -0.016 0.000 1.358 424 F CB -0.218 38.862 39.000 0.134 0.000 1.040 424 F HN -0.008 nan 8.300 nan 0.000 0.505 425 S N -0.835 114.784 115.700 -0.136 0.000 2.474 425 S HA -0.146 4.323 4.470 -0.002 0.000 0.235 425 S C 1.625 176.068 174.600 -0.261 0.000 0.997 425 S CA 0.748 58.644 58.200 -0.507 0.000 0.949 425 S CB -0.353 62.170 63.200 -1.127 0.000 0.766 425 S HN 0.467 nan 8.310 nan 0.000 0.517 426 Q N 0.072 119.764 119.800 -0.179 0.000 2.391 426 Q HA 0.333 4.671 4.340 -0.002 0.000 0.211 426 Q C 1.929 177.797 176.000 -0.220 0.000 0.908 426 Q CA 0.296 55.996 55.803 -0.173 0.000 0.920 426 Q CB -0.340 28.343 28.738 -0.092 0.000 1.056 426 Q HN 0.551 nan 8.270 nan 0.000 0.523 427 L N 0.245 121.311 121.223 -0.262 0.000 2.102 427 L HA 0.178 4.516 4.340 -0.002 0.000 0.202 427 L C 0.767 177.424 176.870 -0.355 0.000 1.076 427 L CA 0.717 55.386 54.840 -0.286 0.000 0.761 427 L CB -0.156 41.744 42.059 -0.265 0.000 0.921 427 L HN 0.056 nan 8.230 nan 0.000 0.444 428 I N 1.023 121.275 120.570 -0.530 0.000 2.634 428 I HA 0.042 4.210 4.170 -0.002 0.000 0.284 428 I C 0.293 176.306 176.117 -0.174 0.000 1.124 428 I CA 0.128 61.159 61.300 -0.448 0.000 1.417 428 I CB 0.132 37.739 38.000 -0.656 0.000 1.396 428 I HN 0.244 nan 8.210 nan 0.000 0.571 429 N N 6.465 125.113 118.700 -0.086 0.000 2.482 429 N HA 0.092 4.830 4.740 -0.002 0.000 0.242 429 N C 0.456 176.027 175.510 0.102 0.000 1.100 429 N CA 0.193 53.274 53.050 0.051 0.000 0.946 429 N CB 0.606 39.123 38.487 0.050 0.000 1.227 429 N HN 0.654 nan 8.380 nan 0.000 0.508 430 Q N 1.163 121.092 119.800 0.215 0.000 2.291 430 Q HA -0.065 4.273 4.340 -0.002 0.000 0.205 430 Q C 0.966 177.072 176.000 0.177 0.000 0.970 430 Q CA 1.190 57.133 55.803 0.232 0.000 0.876 430 Q CB 0.260 29.189 28.738 0.319 0.000 0.935 430 Q HN 0.579 nan 8.270 nan 0.000 0.455 431 T N -0.044 114.588 114.554 0.130 0.000 2.812 431 T HA 0.024 4.373 4.350 -0.002 0.000 0.264 431 T C 0.619 175.321 174.700 0.004 0.000 1.042 431 T CA 0.782 62.890 62.100 0.015 0.000 1.140 431 T CB 0.297 69.156 68.868 -0.015 0.000 0.870 431 T HN 0.092 nan 8.240 nan 0.000 0.445 432 V N -0.575 119.325 119.914 -0.023 0.000 3.225 432 V HA 0.629 4.748 4.120 -0.002 0.000 0.293 432 V C -0.841 175.187 176.094 -0.110 0.000 1.405 432 V CA -0.899 61.323 62.300 -0.130 0.000 1.038 432 V CB 1.660 33.201 31.823 -0.470 0.000 1.123 432 V HN 0.354 nan 8.190 nan 0.000 0.447 433 G N 2.368 111.101 108.800 -0.111 0.000 2.254 433 G HA2 0.383 4.342 3.960 -0.002 0.000 0.253 433 G HA3 0.383 4.342 3.960 -0.002 0.000 0.253 433 G C -0.581 174.276 174.900 -0.071 0.000 1.246 433 G CA 0.554 45.587 45.100 -0.111 0.000 0.946 433 G HN 0.757 nan 8.290 nan 0.000 0.474 434 D N 1.830 122.193 120.400 -0.063 0.000 2.549 434 D HA 0.475 5.113 4.640 -0.002 0.000 0.251 434 D C 1.027 177.277 176.300 -0.083 0.000 1.153 434 D CA -0.127 53.831 54.000 -0.069 0.000 0.861 434 D CB 1.569 42.350 40.800 -0.030 0.000 1.207 434 D HN 0.287 nan 8.370 nan 0.000 0.543 435 A N 4.435 127.143 122.820 -0.188 0.000 1.883 435 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 435 A C 2.186 179.571 177.584 -0.332 0.000 1.186 435 A CA 1.145 53.006 52.037 -0.293 0.000 0.624 435 A CB -0.504 18.108 19.000 -0.647 0.000 0.822 435 A HN 0.746 nan 8.150 nan 0.000 0.444 436 I N -0.874 119.436 120.570 -0.432 0.000 2.226 436 I HA -0.207 3.961 4.170 -0.002 0.000 0.245 436 I C 2.856 178.928 176.117 -0.074 0.000 1.100 436 I CA 1.525 62.702 61.300 -0.205 0.000 1.374 436 I CB -0.301 37.620 38.000 -0.131 0.000 1.057 436 I HN 0.433 nan 8.210 nan 0.000 0.413 437 S N 0.597 116.248 115.700 -0.082 0.000 2.368 437 S HA -0.218 4.251 4.470 -0.002 0.000 0.225 437 S C 1.732 176.326 174.600 -0.009 0.000 1.030 437 S CA 1.753 59.900 58.200 -0.089 0.000 0.999 437 S CB -0.281 62.859 63.200 -0.099 0.000 0.844 437 S HN 0.353 nan 8.310 nan 0.000 0.459 438 D N 1.002 121.447 120.400 0.075 0.000 2.144 438 D HA -0.075 4.563 4.640 -0.002 0.000 0.199 438 D C 1.885 178.347 176.300 0.270 0.000 0.984 438 D CA 0.860 55.012 54.000 0.253 0.000 0.834 438 D CB -0.521 40.482 40.800 0.339 0.000 0.955 438 D HN 0.363 nan 8.370 nan 0.000 0.465 439 L N 0.676 122.020 121.223 0.203 0.000 2.017 439 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 439 L C 2.188 179.150 176.870 0.153 0.000 1.073 439 L CA 1.404 56.371 54.840 0.211 0.000 0.745 439 L CB -0.653 41.571 42.059 0.274 0.000 0.894 439 L HN 0.021 nan 8.230 nan 0.000 0.432 440 L N -0.710 120.565 121.223 0.087 0.000 2.083 440 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 440 L C 2.646 179.662 176.870 0.244 0.000 1.083 440 L CA 1.182 56.081 54.840 0.098 0.000 0.752 440 L CB -0.952 41.090 42.059 -0.029 0.000 0.899 440 L HN 0.424 nan 8.230 nan 0.000 0.433 441 A N -0.212 122.707 122.820 0.164 0.000 1.858 441 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 441 A C 2.330 180.097 177.584 0.306 0.000 1.190 441 A CA 1.820 53.954 52.037 0.163 0.000 0.617 441 A CB -0.873 18.143 19.000 0.027 0.000 0.827 441 A HN 0.175 nan 8.150 nan 0.000 0.443 442 V N 0.211 120.323 119.914 0.330 0.000 2.287 442 V HA -0.290 3.828 4.120 -0.002 0.000 0.248 442 V C 2.614 178.731 176.094 0.038 0.000 1.053 442 V CA 2.103 64.459 62.300 0.094 0.000 1.027 442 V CB -0.811 31.040 31.823 0.047 0.000 0.646 442 V HN 0.567 nan 8.190 nan 0.000 0.447 443 L N -0.970 120.333 121.223 0.133 0.000 1.989 443 L HA -0.204 4.134 4.340 -0.002 0.000 0.211 443 L C 2.426 179.398 176.870 0.169 0.000 1.071 443 L CA 1.597 56.534 54.840 0.161 0.000 0.749 443 L CB -0.559 41.629 42.059 0.215 0.000 0.890 443 L HN 0.295 nan 8.230 nan 0.000 0.431 444 I N -0.878 119.794 120.570 0.170 0.000 2.394 444 I HA -0.194 3.975 4.170 -0.002 0.000 0.251 444 I C 2.166 178.277 176.117 -0.009 0.000 1.136 444 I CA 1.174 62.465 61.300 -0.015 0.000 1.425 444 I CB -0.021 37.828 38.000 -0.250 0.000 1.079 444 I HN -0.096 nan 8.210 nan 0.000 0.425 445 V N 0.309 120.143 119.914 -0.133 0.000 2.283 445 V HA -0.209 3.909 4.120 -0.002 0.000 0.243 445 V C 2.592 178.627 176.094 -0.098 0.000 1.039 445 V CA 1.786 63.886 62.300 -0.334 0.000 1.016 445 V CB -0.761 30.771 31.823 -0.484 0.000 0.650 445 V HN 0.440 nan 8.190 nan 0.000 0.449 446 V N -1.170 118.674 119.914 -0.116 0.000 2.720 446 V HA -0.290 3.829 4.120 -0.002 0.000 0.256 446 V C 2.266 178.379 176.094 0.031 0.000 1.082 446 V CA 2.562 64.809 62.300 -0.087 0.000 1.101 446 V CB -1.200 30.571 31.823 -0.086 0.000 0.693 446 V HN 0.695 nan 8.190 nan 0.000 0.479 447 H N -0.570 118.501 119.070 0.002 0.000 2.333 447 H HA -0.096 4.459 4.556 -0.002 0.000 0.302 447 H C 2.041 177.396 175.328 0.045 0.000 1.075 447 H CA 2.180 58.246 56.048 0.030 0.000 1.348 447 H CB -0.421 29.379 29.762 0.064 0.000 1.393 447 H HN 0.519 nan 8.280 nan 0.000 0.509 448 Y N 0.661 120.975 120.300 0.023 0.000 2.181 448 Y HA -0.137 4.412 4.550 -0.002 0.000 0.288 448 Y C 1.794 177.687 175.900 -0.011 0.000 1.146 448 Y CA 1.701 59.815 58.100 0.023 0.000 1.164 448 Y CB -0.233 38.344 38.460 0.194 0.000 0.982 448 Y HN 0.218 nan 8.280 nan 0.000 0.515 449 L N 0.494 121.766 121.223 0.083 0.000 2.599 449 L HA -0.018 4.320 4.340 -0.002 0.000 0.230 449 L C 0.577 177.390 176.870 -0.096 0.000 1.141 449 L CA 0.498 55.330 54.840 -0.013 0.000 0.877 449 L CB -0.483 41.620 42.059 0.074 0.000 1.009 449 L HN 0.107 nan 8.230 nan 0.000 0.447 450 K N 0.938 121.256 120.400 -0.136 0.000 3.148 450 K HA -0.179 4.139 4.320 -0.002 0.000 0.267 450 K C -0.466 176.084 176.600 -0.083 0.000 0.996 450 K CA 0.421 56.620 56.287 -0.147 0.000 0.737 450 K CB -1.650 30.747 32.500 -0.172 0.000 1.308 450 K HN 0.312 nan 8.250 nan 0.000 0.470 451 L N 0.668 121.859 121.223 -0.054 0.000 2.334 451 L HA 0.353 4.692 4.340 -0.002 0.000 0.275 451 L C 1.012 177.871 176.870 -0.018 0.000 1.036 451 L CA -0.660 54.163 54.840 -0.028 0.000 0.807 451 L CB 1.742 43.792 42.059 -0.014 0.000 1.231 451 L HN 0.271 nan 8.230 nan 0.000 0.438 452 S N 0.982 116.663 115.700 -0.032 0.000 2.722 452 S HA 0.486 4.955 4.470 -0.002 0.000 0.292 452 S C -2.161 172.374 174.600 -0.107 0.000 1.135 452 S CA -1.359 56.800 58.200 -0.068 0.000 1.003 452 S CB 1.719 64.864 63.200 -0.092 0.000 1.067 452 S HN 0.338 nan 8.310 nan 0.000 0.546 453 P HA -0.148 nan 4.420 nan 0.000 0.215 453 P C 1.821 178.710 177.300 -0.685 0.000 1.157 453 P CA 1.989 64.793 63.100 -0.494 0.000 0.874 453 P CB -0.170 31.027 31.700 -0.839 0.000 0.790 454 S N -1.293 114.004 115.700 -0.671 0.000 2.383 454 S HA -0.169 4.300 4.470 -0.002 0.000 0.227 454 S C 1.697 176.201 174.600 -0.159 0.000 1.026 454 S CA 1.361 59.338 58.200 -0.372 0.000 0.981 454 S CB -1.317 61.780 63.200 -0.171 0.000 0.818 454 S HN 0.073 nan 8.310 nan 0.000 0.472 455 D N 0.757 121.094 120.400 -0.106 0.000 2.117 455 D HA -0.099 4.539 4.640 -0.002 0.000 0.197 455 D C 1.467 177.789 176.300 0.038 0.000 0.987 455 D CA 1.181 55.165 54.000 -0.026 0.000 0.829 455 D CB -0.467 40.325 40.800 -0.013 0.000 0.961 455 D HN 0.624 nan 8.370 nan 0.000 0.460 456 W N 2.417 123.611 121.300 -0.178 0.000 2.354 456 W HA -0.150 4.509 4.660 -0.002 0.000 0.315 456 W C 1.744 178.125 176.519 -0.230 0.000 1.206 456 W CA 1.242 58.478 57.345 -0.181 0.000 1.290 456 W CB -0.922 28.427 29.460 -0.185 0.000 1.152 456 W HN -0.117 nan 8.180 nan 0.000 0.489 457 D N -0.371 119.886 120.400 -0.239 0.000 2.218 457 D HA -0.189 4.449 4.640 -0.002 0.000 0.204 457 D C 1.480 177.614 176.300 -0.278 0.000 0.976 457 D CA 1.460 55.240 54.000 -0.366 0.000 0.853 457 D CB -0.591 40.109 40.800 -0.166 0.000 0.939 457 D HN 0.390 nan 8.370 nan 0.000 0.481 458 N N -0.319 118.291 118.700 -0.151 0.000 2.461 458 N HA -0.050 4.688 4.740 -0.002 0.000 0.188 458 N C 1.203 176.649 175.510 -0.107 0.000 1.134 458 N CA -0.047 52.938 53.050 -0.109 0.000 0.878 458 N CB 0.296 38.755 38.487 -0.046 0.000 0.972 458 N HN 0.117 nan 8.380 nan 0.000 0.456 459 E N 0.476 120.582 120.200 -0.155 0.000 2.160 459 E HA -0.142 4.206 4.350 -0.002 0.000 0.195 459 E C -0.175 176.323 176.600 -0.170 0.000 0.991 459 E CA 1.329 57.642 56.400 -0.144 0.000 0.810 459 E CB 0.030 29.588 29.700 -0.237 0.000 0.742 459 E HN 0.545 nan 8.360 nan 0.000 0.466 460 Y N -3.432 116.700 120.300 -0.280 0.000 2.641 460 Y HA 0.476 5.025 4.550 -0.002 0.000 0.333 460 Y C -1.074 174.755 175.900 -0.118 0.000 1.174 460 Y CA -1.288 56.699 58.100 -0.187 0.000 1.057 460 Y CB 0.816 39.109 38.460 -0.278 0.000 1.322 460 Y HN -0.364 nan 8.280 nan 0.000 0.457 461 T N 3.086 117.727 114.554 0.146 0.000 2.772 461 T HA 0.244 4.593 4.350 -0.002 0.000 0.288 461 T C -0.891 173.910 174.700 0.167 0.000 0.994 461 T CA -0.635 61.500 62.100 0.058 0.000 0.951 461 T CB 0.652 69.538 68.868 0.030 0.000 0.933 461 T HN 0.570 nan 8.240 nan 0.000 0.447 462 D N 2.208 122.686 120.400 0.129 0.000 2.443 462 D HA 0.074 4.713 4.640 -0.002 0.000 0.234 462 D C 0.286 176.650 176.300 0.106 0.000 1.172 462 D CA 0.299 54.397 54.000 0.162 0.000 0.878 462 D CB 0.718 41.581 40.800 0.104 0.000 1.204 462 D HN 0.371 nan 8.370 nan 0.000 0.453 463 L N 2.369 123.659 121.223 0.112 0.000 2.357 463 L HA 0.285 4.624 4.340 -0.002 0.000 0.273 463 L C -2.043 174.857 176.870 0.050 0.000 1.080 463 L CA -1.887 52.999 54.840 0.077 0.000 0.803 463 L CB 1.170 43.282 42.059 0.089 0.000 1.174 463 L HN 0.083 nan 8.230 nan 0.000 0.443 464 P HA -0.011 nan 4.420 nan 0.000 0.262 464 P C -1.539 175.733 177.300 -0.046 0.000 1.182 464 P CA 0.231 63.318 63.100 -0.022 0.000 0.761 464 P CB 0.211 31.886 31.700 -0.042 0.000 0.795 465 N N 0.784 119.446 118.700 -0.063 0.000 2.329 465 N HA 0.623 5.362 4.740 -0.002 0.000 0.282 465 N C -1.449 173.950 175.510 -0.186 0.000 1.198 465 N CA -1.073 51.891 53.050 -0.143 0.000 0.790 465 N CB 2.363 40.851 38.487 0.001 0.000 1.579 465 N HN 0.114 nan 8.380 nan 0.000 0.475 466 K N 1.221 121.425 120.400 -0.327 0.000 2.513 466 K HA 0.508 4.826 4.320 -0.002 0.000 0.251 466 K C -2.100 174.334 176.600 -0.276 0.000 0.939 466 K CA -0.872 55.271 56.287 -0.240 0.000 0.793 466 K CB 1.499 33.877 32.500 -0.204 0.000 1.241 466 K HN 0.581 nan 8.250 nan 0.000 0.431 467 L N 4.987 126.136 121.223 -0.124 0.000 2.325 467 L HA 0.542 4.880 4.340 -0.002 0.000 0.281 467 L C -1.514 175.323 176.870 -0.056 0.000 1.004 467 L CA -0.480 54.339 54.840 -0.035 0.000 0.823 467 L CB 1.651 43.755 42.059 0.076 0.000 1.236 467 L HN 0.440 nan 8.230 nan 0.000 0.415 468 V N 4.605 124.483 119.914 -0.059 0.000 2.919 468 V HA 0.610 4.729 4.120 -0.002 0.000 0.316 468 V C -0.565 175.499 176.094 -0.050 0.000 1.077 468 V CA -0.914 61.348 62.300 -0.062 0.000 0.977 468 V CB 2.252 34.029 31.823 -0.077 0.000 1.039 468 V HN 0.777 nan 8.190 nan 0.000 0.441 469 K N 1.883 122.255 120.400 -0.048 0.000 2.397 469 K HA 0.748 5.066 4.320 -0.002 0.000 0.253 469 K C -2.088 174.483 176.600 -0.049 0.000 0.932 469 K CA -0.447 55.814 56.287 -0.044 0.000 0.795 469 K CB 2.122 34.605 32.500 -0.028 0.000 1.159 469 K HN 0.439 nan 8.250 nan 0.000 0.424 470 V N 6.155 126.030 119.914 -0.065 0.000 2.409 470 V HA 0.340 4.459 4.120 -0.002 0.000 0.290 470 V C -0.001 176.060 176.094 -0.055 0.000 1.017 470 V CA -0.817 61.446 62.300 -0.061 0.000 0.841 470 V CB 1.252 33.027 31.823 -0.080 0.000 1.003 470 V HN 0.759 nan 8.190 nan 0.000 0.426 471 I N 6.155 126.710 120.570 -0.026 0.000 2.517 471 I HA 0.324 4.493 4.170 -0.002 0.000 0.285 471 I C 0.175 176.292 176.117 0.000 0.000 1.106 471 I CA 0.170 61.464 61.300 -0.010 0.000 1.402 471 I CB 1.013 39.015 38.000 0.003 0.000 1.399 471 I HN 0.551 nan 8.210 nan 0.000 0.535 472 V N 4.131 124.051 119.914 0.010 0.000 3.102 472 V HA 0.511 4.630 4.120 -0.002 0.000 0.312 472 V C -2.236 173.894 176.094 0.059 0.000 1.135 472 V CA -1.502 60.823 62.300 0.042 0.000 1.022 472 V CB 1.179 33.042 31.823 0.067 0.000 1.056 472 V HN 0.427 nan 8.190 nan 0.000 0.436 473 P HA -0.052 nan 4.420 nan 0.000 0.213 473 P C -0.111 177.234 177.300 0.074 0.000 1.170 473 P CA 1.719 64.857 63.100 0.063 0.000 0.902 473 P CB 0.101 31.837 31.700 0.061 0.000 0.789 474 D N -1.754 118.709 120.400 0.105 0.000 2.408 474 D HA 0.077 4.715 4.640 -0.002 0.000 0.261 474 D C 0.891 177.305 176.300 0.190 0.000 1.190 474 D CA -0.487 53.582 54.000 0.114 0.000 0.910 474 D CB 0.310 41.161 40.800 0.086 0.000 1.097 474 D HN -0.039 nan 8.370 nan 0.000 0.522 475 R N 1.685 122.284 120.500 0.166 0.000 2.341 475 R HA -0.072 4.266 4.340 -0.002 0.000 0.213 475 R C 1.280 177.744 176.300 0.274 0.000 1.082 475 R CA 0.908 57.130 56.100 0.203 0.000 1.017 475 R CB -0.093 30.257 30.300 0.083 0.000 0.860 475 R HN 0.196 nan 8.270 nan 0.000 0.473 476 S N 1.845 117.660 115.700 0.191 0.000 2.402 476 S HA -0.080 4.389 4.470 -0.002 0.000 0.229 476 S C 2.000 176.680 174.600 0.133 0.000 1.021 476 S CA 0.962 59.249 58.200 0.145 0.000 0.974 476 S CB -0.337 62.917 63.200 0.091 0.000 0.800 476 S HN 0.597 nan 8.310 nan 0.000 0.484 477 I N -1.877 118.758 120.570 0.108 0.000 2.756 477 I HA 0.121 4.290 4.170 -0.002 0.000 0.262 477 I C -0.441 175.570 176.117 -0.177 0.000 1.225 477 I CA 0.504 61.759 61.300 -0.075 0.000 1.472 477 I CB -0.576 37.292 38.000 -0.219 0.000 1.094 477 I HN 0.062 nan 8.210 nan 0.000 0.454 478 F N 3.523 123.495 119.950 0.036 0.000 2.405 478 F HA 0.448 4.974 4.527 -0.003 0.000 0.358 478 F C 0.314 176.139 175.800 0.043 0.000 1.151 478 F CA -0.374 57.651 58.000 0.041 0.000 1.161 478 F CB 0.412 39.441 39.000 0.048 0.000 1.245 478 F HN -0.101 nan 8.300 nan 0.000 0.545 479 K N 2.106 122.584 120.400 0.129 0.000 2.244 479 K HA 0.570 4.888 4.320 -0.002 0.000 0.260 479 K C 0.111 176.766 176.600 0.092 0.000 0.951 479 K CA -0.793 55.551 56.287 0.096 0.000 0.826 479 K CB 1.889 34.417 32.500 0.047 0.000 1.108 479 K HN 0.603 nan 8.250 nan 0.000 0.433 480 T N -1.661 112.943 114.554 0.084 0.000 2.905 480 T HA 0.607 4.956 4.350 -0.002 0.000 0.283 480 T C -0.067 174.652 174.700 0.032 0.000 1.031 480 T CA -0.660 61.480 62.100 0.067 0.000 1.002 480 T CB 2.021 70.934 68.868 0.076 0.000 1.200 480 T HN 0.474 nan 8.240 nan 0.000 0.560 481 T N -0.338 114.225 114.554 0.015 0.000 2.739 481 T HA 0.424 4.773 4.350 -0.002 0.000 0.303 481 T C -1.035 173.652 174.700 -0.023 0.000 1.389 481 T CA -0.124 61.974 62.100 -0.002 0.000 1.001 481 T CB 0.927 69.798 68.868 0.005 0.000 1.436 481 T HN 1.180 nan 8.240 nan 0.000 0.500 482 N N 1.107 119.791 118.700 -0.027 0.000 2.671 482 N HA -0.200 4.539 4.740 -0.002 0.000 0.261 482 N C 0.331 175.793 175.510 -0.080 0.000 1.053 482 N CA 0.854 53.879 53.050 -0.042 0.000 0.732 482 N CB -1.150 37.314 38.487 -0.038 0.000 0.887 482 N HN 1.711 nan 8.380 nan 0.000 0.546 483 A N 1.160 123.932 122.820 -0.080 0.000 2.822 483 A HA -0.249 4.069 4.320 -0.002 0.000 0.287 483 A C 0.844 178.324 177.584 -0.173 0.000 1.479 483 A CA 2.163 54.128 52.037 -0.120 0.000 0.779 483 A CB -1.901 17.027 19.000 -0.120 0.000 1.022 483 A HN 0.931 nan 8.150 nan 0.000 0.532 484 E N -3.335 116.792 120.200 -0.120 0.000 3.496 484 E HA -0.332 4.017 4.350 -0.002 0.000 0.300 484 E C 0.879 177.391 176.600 -0.147 0.000 0.877 484 E CA 1.312 57.658 56.400 -0.090 0.000 1.050 484 E CB -1.075 28.587 29.700 -0.063 0.000 1.532 484 E HN 0.899 nan 8.360 nan 0.000 0.447 485 R N 0.125 120.496 120.500 -0.215 0.000 2.276 485 R HA 0.072 4.411 4.340 -0.002 0.000 0.196 485 R C 0.302 176.580 176.300 -0.037 0.000 0.961 485 R CA 0.740 56.693 56.100 -0.245 0.000 1.024 485 R CB 0.505 30.636 30.300 -0.282 0.000 0.940 485 R HN -0.072 nan 8.270 nan 0.000 0.480 486 T N 0.934 115.486 114.554 -0.004 0.000 2.812 486 T HA 0.344 4.693 4.350 -0.002 0.000 0.282 486 T C -0.629 174.108 174.700 0.062 0.000 0.990 486 T CA -0.544 61.577 62.100 0.035 0.000 0.960 486 T CB 1.972 70.848 68.868 0.014 0.000 0.948 486 T HN 0.004 nan 8.240 nan 0.000 0.438 487 L N 4.384 125.660 121.223 0.087 0.000 2.278 487 L HA 0.284 4.622 4.340 -0.002 0.000 0.287 487 L C 1.594 178.500 176.870 0.060 0.000 1.072 487 L CA -0.354 54.545 54.840 0.099 0.000 0.819 487 L CB 1.132 43.273 42.059 0.136 0.000 1.176 487 L HN 0.645 nan 8.230 nan 0.000 0.435 488 V N 0.294 120.235 119.914 0.045 0.000 2.685 488 V HA 0.221 4.340 4.120 -0.002 0.000 0.244 488 V C 0.617 176.712 176.094 0.003 0.000 1.054 488 V CA 0.490 62.803 62.300 0.022 0.000 1.076 488 V CB -0.021 31.813 31.823 0.018 0.000 0.725 488 V HN 0.756 nan 8.190 nan 0.000 0.467 489 E N 0.342 120.538 120.200 -0.007 0.000 2.314 489 E HA 0.500 4.849 4.350 -0.002 0.000 0.272 489 E C -2.961 173.552 176.600 -0.145 0.000 0.884 489 E CA -2.441 53.919 56.400 -0.067 0.000 0.753 489 E CB 2.647 32.307 29.700 -0.067 0.000 1.213 489 E HN 0.157 nan 8.360 nan 0.000 0.432 490 P HA -0.054 nan 4.420 nan 0.000 0.267 490 P C -0.929 176.312 177.300 -0.098 0.000 1.200 490 P CA 0.127 63.092 63.100 -0.224 0.000 0.772 490 P CB 0.480 31.993 31.700 -0.312 0.000 0.855 491 K N 1.431 121.789 120.400 -0.070 0.000 2.380 491 K HA 0.255 4.574 4.320 -0.002 0.000 0.267 491 K C 1.518 178.106 176.600 -0.020 0.000 0.990 491 K CA 0.560 56.826 56.287 -0.034 0.000 0.946 491 K CB -0.433 32.050 32.500 -0.028 0.000 0.937 491 K HN 0.772 nan 8.250 nan 0.000 0.491 492 G N 1.815 110.612 108.800 -0.004 0.000 2.270 492 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.268 492 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.268 492 G C 0.861 175.771 174.900 0.017 0.000 0.982 492 G CA 0.975 46.078 45.100 0.006 0.000 0.628 492 G HN 0.721 nan 8.290 nan 0.000 0.544 493 M N -0.418 119.192 119.600 0.018 0.000 2.175 493 M HA -0.014 4.465 4.480 -0.002 0.000 0.264 493 M C 2.418 178.755 176.300 0.062 0.000 1.063 493 M CA 2.671 57.997 55.300 0.044 0.000 1.119 493 M CB -0.061 32.572 32.600 0.054 0.000 1.377 493 M HN 0.333 nan 8.290 nan 0.000 0.415 494 Q N 0.652 120.488 119.800 0.059 0.000 2.224 494 Q HA -0.176 4.163 4.340 -0.002 0.000 0.203 494 Q C 1.241 177.273 176.000 0.054 0.000 0.970 494 Q CA 1.937 57.780 55.803 0.067 0.000 0.865 494 Q CB -0.218 28.557 28.738 0.062 0.000 0.922 494 Q HN 0.510 nan 8.270 nan 0.000 0.445 495 D N 0.549 120.973 120.400 0.041 0.000 2.097 495 D HA -0.197 4.442 4.640 -0.002 0.000 0.195 495 D C 1.512 177.833 176.300 0.037 0.000 0.989 495 D CA 1.727 55.747 54.000 0.033 0.000 0.827 495 D CB -0.198 40.616 40.800 0.024 0.000 0.966 495 D HN 0.710 nan 8.370 nan 0.000 0.456 496 E N 0.247 120.471 120.200 0.039 0.000 2.347 496 E HA -0.058 4.290 4.350 -0.002 0.000 0.196 496 E C 2.225 178.857 176.600 0.053 0.000 1.008 496 E CA 0.335 56.760 56.400 0.041 0.000 0.852 496 E CB -0.181 29.542 29.700 0.039 0.000 0.783 496 E HN 0.311 nan 8.360 nan 0.000 0.505 497 I N 2.112 122.721 120.570 0.064 0.000 2.286 497 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 497 I C 1.652 177.816 176.117 0.078 0.000 1.104 497 I CA 1.135 62.481 61.300 0.077 0.000 1.397 497 I CB -0.214 37.840 38.000 0.091 0.000 1.072 497 I HN -0.012 nan 8.210 nan 0.000 0.417 498 D N 1.275 121.715 120.400 0.067 0.000 2.149 498 D HA -0.175 4.464 4.640 -0.002 0.000 0.198 498 D C 2.124 178.454 176.300 0.050 0.000 0.990 498 D CA 1.248 55.284 54.000 0.060 0.000 0.839 498 D CB -0.165 40.663 40.800 0.047 0.000 0.948 498 D HN 0.332 nan 8.370 nan 0.000 0.460 499 K N 0.181 120.605 120.400 0.040 0.000 2.057 499 K HA -0.027 4.292 4.320 -0.002 0.000 0.206 499 K C 2.352 178.966 176.600 0.024 0.000 1.050 499 K CA 0.554 56.855 56.287 0.023 0.000 0.935 499 K CB -0.119 32.392 32.500 0.018 0.000 0.715 499 K HN 0.137 nan 8.250 nan 0.000 0.439 500 L N 0.682 121.940 121.223 0.058 0.000 2.017 500 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 500 L C 2.396 179.364 176.870 0.164 0.000 1.073 500 L CA 0.966 55.868 54.840 0.104 0.000 0.745 500 L CB -0.607 41.530 42.059 0.131 0.000 0.894 500 L HN -0.011 nan 8.230 nan 0.000 0.432 501 V N 0.325 120.331 119.914 0.153 0.000 2.332 501 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 501 V C 2.748 178.925 176.094 0.138 0.000 1.055 501 V CA 1.851 64.263 62.300 0.187 0.000 1.038 501 V CB -0.979 30.924 31.823 0.133 0.000 0.651 501 V HN 0.505 nan 8.190 nan 0.000 0.450 502 A N -0.930 121.922 122.820 0.053 0.000 2.076 502 A HA -0.273 4.046 4.320 -0.002 0.000 0.220 502 A C 2.101 179.641 177.584 -0.074 0.000 1.160 502 A CA 1.642 53.682 52.037 0.006 0.000 0.653 502 A CB -0.489 18.508 19.000 -0.004 0.000 0.801 502 A HN 0.675 nan 8.150 nan 0.000 0.455 503 Q N -1.821 117.863 119.800 -0.193 0.000 2.436 503 Q HA -0.016 4.323 4.340 -0.002 0.000 0.209 503 Q C -0.758 174.825 176.000 -0.695 0.000 0.965 503 Q CA 0.544 56.049 55.803 -0.498 0.000 0.910 503 Q CB 0.011 28.297 28.738 -0.753 0.000 0.980 503 Q HN 0.828 nan 8.270 nan 0.000 0.491 504 Y N -0.840 119.467 120.300 0.013 0.000 2.499 504 Y HA 0.395 4.944 4.550 -0.002 0.000 0.347 504 Y C -2.359 173.552 175.900 0.017 0.000 0.987 504 Y CA -3.406 54.701 58.100 0.012 0.000 1.044 504 Y CB 1.030 39.495 38.460 0.008 0.000 1.245 504 Y HN -0.153 nan 8.280 nan 0.000 0.461 505 P HA 0.159 nan 4.420 nan 0.000 0.276 505 P C -0.376 176.989 177.300 0.108 0.000 1.230 505 P CA 0.098 63.261 63.100 0.105 0.000 0.776 505 P CB 0.442 32.190 31.700 0.080 0.000 0.888 506 N N -0.407 118.346 118.700 0.088 0.000 2.753 506 N HA -0.137 4.601 4.740 -0.002 0.000 0.251 506 N C 0.534 176.103 175.510 0.098 0.000 1.097 506 N CA 1.391 54.491 53.050 0.083 0.000 0.786 506 N CB -1.791 36.739 38.487 0.072 0.000 1.137 506 N HN 0.649 nan 8.380 nan 0.000 0.566 507 G N 0.279 109.153 108.800 0.125 0.000 2.441 507 G HA2 0.412 4.370 3.960 -0.002 0.000 0.243 507 G HA3 0.412 4.370 3.960 -0.002 0.000 0.243 507 G C 0.104 175.081 174.900 0.128 0.000 1.281 507 G CA -0.081 45.101 45.100 0.137 0.000 0.854 507 G HN 0.369 nan 8.290 nan 0.000 0.560 508 R N 0.345 120.925 120.500 0.133 0.000 2.560 508 R HA 0.467 4.806 4.340 -0.002 0.000 0.267 508 R C -1.579 174.855 176.300 0.224 0.000 1.150 508 R CA -0.432 55.775 56.100 0.177 0.000 0.997 508 R CB 1.531 31.947 30.300 0.194 0.000 1.250 508 R HN 0.723 nan 8.270 nan 0.000 0.433 509 S N 4.230 120.071 115.700 0.235 0.000 2.537 509 S HA 0.827 5.295 4.470 -0.002 0.000 0.270 509 S C -1.696 173.082 174.600 0.298 0.000 1.142 509 S CA -0.638 57.696 58.200 0.223 0.000 0.870 509 S CB 1.054 64.300 63.200 0.077 0.000 1.112 509 S HN 0.471 nan 8.310 nan 0.000 0.466 510 F N 1.190 121.190 119.950 0.083 0.000 2.654 510 F HA 0.848 5.374 4.527 -0.002 0.000 0.308 510 F C -1.817 174.002 175.800 0.031 0.000 1.108 510 F CA -1.014 57.004 58.000 0.030 0.000 0.957 510 F CB 0.942 39.920 39.000 -0.036 0.000 1.309 510 F HN 0.344 nan 8.300 nan 0.000 0.446 511 V N 2.727 122.706 119.914 0.108 0.000 2.555 511 V HA 0.841 4.959 4.120 -0.002 0.000 0.302 511 V C -0.690 175.479 176.094 0.124 0.000 1.038 511 V CA -0.801 61.506 62.300 0.012 0.000 0.887 511 V CB 1.859 33.708 31.823 0.044 0.000 0.991 511 V HN 1.026 nan 8.190 nan 0.000 0.434 512 R N 2.877 123.409 120.500 0.053 0.000 2.629 512 R HA 0.848 5.186 4.340 -0.002 0.000 0.266 512 R C -0.955 175.367 176.300 0.038 0.000 1.051 512 R CA -0.705 55.466 56.100 0.119 0.000 0.895 512 R CB 1.841 32.280 30.300 0.231 0.000 1.246 512 R HN 0.776 nan 8.270 nan 0.000 0.459 513 A N 1.778 124.631 122.820 0.055 0.000 2.401 513 A HA 0.383 4.702 4.320 -0.002 0.000 0.259 513 A C 0.252 177.877 177.584 0.068 0.000 1.103 513 A CA -0.255 51.796 52.037 0.024 0.000 0.789 513 A CB 1.031 20.076 19.000 0.075 0.000 1.035 513 A HN 0.727 nan 8.150 nan 0.000 0.491 514 S N 0.944 116.674 115.700 0.049 0.000 2.584 514 S HA 0.400 4.869 4.470 -0.002 0.000 0.270 514 S C 1.229 175.872 174.600 0.071 0.000 1.346 514 S CA 0.232 58.472 58.200 0.066 0.000 1.018 514 S CB 0.683 63.910 63.200 0.046 0.000 0.899 514 S HN 1.223 nan 8.310 nan 0.000 0.542 515 G N 0.354 109.199 108.800 0.075 0.000 3.192 515 G HA2 0.171 4.130 3.960 -0.002 0.000 0.239 515 G HA3 0.171 4.130 3.960 -0.002 0.000 0.239 515 G C 0.867 175.803 174.900 0.060 0.000 1.084 515 G CA 0.446 45.588 45.100 0.071 0.000 0.784 515 G HN 0.840 nan 8.290 nan 0.000 0.540 516 T N -2.964 111.627 114.554 0.062 0.000 2.958 516 T HA 0.340 4.688 4.350 -0.002 0.000 0.256 516 T C 0.319 175.056 174.700 0.061 0.000 0.983 516 T CA -0.143 61.993 62.100 0.061 0.000 0.924 516 T CB 0.711 69.628 68.868 0.082 0.000 1.136 516 T HN 0.228 nan 8.240 nan 0.000 0.506 517 E N 0.988 121.224 120.200 0.059 0.000 2.340 517 E HA 0.375 4.724 4.350 -0.002 0.000 0.273 517 E C -1.639 174.987 176.600 0.044 0.000 0.891 517 E CA -0.836 55.595 56.400 0.052 0.000 0.757 517 E CB 1.874 31.605 29.700 0.052 0.000 1.231 517 E HN -0.027 nan 8.360 nan 0.000 0.439 518 D N 1.601 122.026 120.400 0.041 0.000 2.801 518 D HA 0.317 4.956 4.640 -0.002 0.000 0.232 518 D C -1.270 175.043 176.300 0.022 0.000 1.128 518 D CA 0.065 54.088 54.000 0.037 0.000 1.003 518 D CB -0.314 40.510 40.800 0.040 0.000 1.110 518 D HN 0.532 nan 8.370 nan 0.000 0.477 519 A N 0.261 123.087 122.820 0.010 0.000 2.606 519 A HA 0.605 4.924 4.320 -0.002 0.000 0.293 519 A C -0.948 176.607 177.584 -0.048 0.000 1.082 519 A CA -0.704 51.322 52.037 -0.019 0.000 0.685 519 A CB 1.465 20.458 19.000 -0.012 0.000 1.284 519 A HN 0.374 nan 8.150 nan 0.000 0.408 520 V N -0.372 119.472 119.914 -0.116 0.000 2.427 520 V HA 0.723 4.841 4.120 -0.002 0.000 0.286 520 V C -0.123 175.893 176.094 -0.130 0.000 1.034 520 V CA -0.791 61.400 62.300 -0.183 0.000 0.893 520 V CB 0.980 32.522 31.823 -0.467 0.000 0.982 520 V HN 0.836 nan 8.190 nan 0.000 0.452 521 R N 3.366 123.831 120.500 -0.060 0.000 2.410 521 R HA 0.719 5.058 4.340 -0.002 0.000 0.288 521 R C -1.142 175.114 176.300 -0.073 0.000 1.051 521 R CA -0.596 55.495 56.100 -0.015 0.000 1.021 521 R CB 1.865 32.225 30.300 0.101 0.000 1.032 521 R HN 0.693 nan 8.270 nan 0.000 0.481 522 V N 4.253 124.117 119.914 -0.084 0.000 2.380 522 V HA 0.176 4.294 4.120 -0.002 0.000 0.286 522 V C -1.077 174.937 176.094 -0.134 0.000 1.015 522 V CA -0.841 61.368 62.300 -0.152 0.000 0.834 522 V CB 0.850 32.601 31.823 -0.120 0.000 1.009 522 V HN 0.632 nan 8.190 nan 0.000 0.428 523 Y N 4.091 124.141 120.300 -0.417 0.000 2.419 523 Y HA 0.835 5.384 4.550 -0.002 0.000 0.328 523 Y C 0.079 175.857 175.900 -0.203 0.000 1.162 523 Y CA -0.259 57.668 58.100 -0.288 0.000 1.174 523 Y CB 1.774 39.989 38.460 -0.408 0.000 1.228 523 Y HN 0.732 nan 8.280 nan 0.000 0.473 524 A N 4.442 126.723 122.820 -0.899 0.000 2.566 524 A HA 0.611 4.929 4.320 -0.002 0.000 0.297 524 A C -1.747 175.429 177.584 -0.681 0.000 1.059 524 A CA -0.755 50.980 52.037 -0.503 0.000 0.691 524 A CB 1.341 20.163 19.000 -0.297 0.000 1.282 524 A HN 0.793 nan 8.150 nan 0.000 0.401 525 E N 0.687 120.740 120.200 -0.245 0.000 2.383 525 E HA 0.852 5.201 4.350 -0.002 0.000 0.275 525 E C -0.576 175.999 176.600 -0.042 0.000 0.918 525 E CA -0.681 55.651 56.400 -0.113 0.000 0.764 525 E CB 2.193 31.974 29.700 0.135 0.000 1.252 525 E HN 1.816 nan 8.360 nan 0.000 0.449 526 A N 1.289 124.084 122.820 -0.043 0.000 2.536 526 A HA 0.339 4.658 4.320 -0.002 0.000 0.293 526 A C -0.186 177.399 177.584 0.002 0.000 1.119 526 A CA -0.094 51.930 52.037 -0.022 0.000 0.654 526 A CB 0.885 19.815 19.000 -0.117 0.000 1.291 526 A HN 0.833 nan 8.150 nan 0.000 0.439 527 D N -0.168 120.249 120.400 0.028 0.000 2.178 527 D HA -0.034 4.605 4.640 -0.002 0.000 0.202 527 D C 0.773 177.082 176.300 0.014 0.000 0.974 527 D CA 2.118 56.138 54.000 0.034 0.000 0.841 527 D CB -0.261 40.571 40.800 0.054 0.000 0.953 527 D HN 0.893 nan 8.370 nan 0.000 0.478 528 T N -4.093 110.458 114.554 -0.006 0.000 2.906 528 T HA 0.339 4.688 4.350 -0.002 0.000 0.295 528 T C 0.598 175.267 174.700 -0.052 0.000 1.075 528 T CA -0.738 61.352 62.100 -0.017 0.000 1.005 528 T CB 2.552 71.419 68.868 -0.001 0.000 1.136 528 T HN -0.151 nan 8.240 nan 0.000 0.498 529 Q N 1.347 121.118 119.800 -0.048 0.000 2.124 529 Q HA -0.067 4.272 4.340 -0.002 0.000 0.202 529 Q C 1.818 177.769 176.000 -0.082 0.000 0.977 529 Q CA 2.252 58.015 55.803 -0.067 0.000 0.850 529 Q CB -0.626 28.080 28.738 -0.053 0.000 0.901 529 Q HN 0.818 nan 8.270 nan 0.000 0.429 530 N N -0.587 118.076 118.700 -0.061 0.000 2.084 530 N HA -0.134 4.604 4.740 -0.002 0.000 0.190 530 N C 1.359 176.807 175.510 -0.103 0.000 1.030 530 N CA 1.033 54.048 53.050 -0.058 0.000 0.849 530 N CB -0.109 38.366 38.487 -0.020 0.000 1.012 530 N HN 0.296 nan 8.380 nan 0.000 0.423 531 N N 0.972 119.594 118.700 -0.129 0.000 2.120 531 N HA -0.119 4.620 4.740 -0.002 0.000 0.188 531 N C 1.806 176.995 175.510 -0.535 0.000 1.024 531 N CA 0.585 53.432 53.050 -0.338 0.000 0.852 531 N CB -0.692 37.658 38.487 -0.228 0.000 1.003 531 N HN 0.064 nan 8.380 nan 0.000 0.424 532 V N 2.095 121.812 119.914 -0.328 0.000 2.490 532 V HA -0.156 3.962 4.120 -0.002 0.000 0.250 532 V C 1.967 177.906 176.094 -0.258 0.000 1.061 532 V CA 1.568 63.688 62.300 -0.301 0.000 1.064 532 V CB -0.180 31.515 31.823 -0.214 0.000 0.670 532 V HN 0.200 nan 8.190 nan 0.000 0.461 533 E N -0.241 119.838 120.200 -0.201 0.000 2.072 533 E HA -0.248 4.100 4.350 -0.002 0.000 0.191 533 E C 2.104 178.618 176.600 -0.142 0.000 0.985 533 E CA 1.531 57.843 56.400 -0.148 0.000 0.801 533 E CB -0.150 29.487 29.700 -0.106 0.000 0.750 533 E HN 0.747 nan 8.360 nan 0.000 0.452 534 E N 0.454 120.554 120.200 -0.166 0.000 2.051 534 E HA -0.168 4.180 4.350 -0.002 0.000 0.192 534 E C 2.156 178.688 176.600 -0.113 0.000 0.991 534 E CA 0.589 56.926 56.400 -0.103 0.000 0.799 534 E CB -0.022 29.654 29.700 -0.040 0.000 0.748 534 E HN 0.019 nan 8.360 nan 0.000 0.449 535 L N 0.463 121.507 121.223 -0.298 0.000 2.017 535 L HA -0.164 4.174 4.340 -0.002 0.000 0.208 535 L C 2.381 179.183 176.870 -0.112 0.000 1.073 535 L CA 2.122 56.849 54.840 -0.188 0.000 0.745 535 L CB -0.879 40.967 42.059 -0.354 0.000 0.894 535 L HN 0.050 nan 8.230 nan 0.000 0.432 536 S N -0.783 114.822 115.700 -0.159 0.000 2.353 536 S HA -0.286 4.182 4.470 -0.002 0.000 0.222 536 S C 2.187 176.737 174.600 -0.084 0.000 1.035 536 S CA 1.803 59.923 58.200 -0.134 0.000 1.025 536 S CB -0.359 62.745 63.200 -0.160 0.000 0.902 536 S HN 0.483 nan 8.310 nan 0.000 0.440 537 K N 1.538 121.894 120.400 -0.072 0.000 1.991 537 K HA 0.068 4.387 4.320 -0.002 0.000 0.212 537 K C 2.178 178.767 176.600 -0.017 0.000 1.049 537 K CA 1.820 58.082 56.287 -0.042 0.000 0.932 537 K CB -1.215 31.264 32.500 -0.034 0.000 0.717 537 K HN 0.352 nan 8.250 nan 0.000 0.441 538 A N 0.093 122.914 122.820 0.001 0.000 1.892 538 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 538 A C 2.397 179.997 177.584 0.027 0.000 1.188 538 A CA 2.232 54.286 52.037 0.028 0.000 0.631 538 A CB -0.991 18.048 19.000 0.065 0.000 0.822 538 A HN 0.163 nan 8.150 nan 0.000 0.447 539 V N -0.192 119.732 119.914 0.017 0.000 2.307 539 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 539 V C 2.787 178.886 176.094 0.009 0.000 1.045 539 V CA 2.298 64.609 62.300 0.020 0.000 1.024 539 V CB -0.878 30.948 31.823 0.005 0.000 0.651 539 V HN 0.577 nan 8.190 nan 0.000 0.449 540 S N -0.380 115.310 115.700 -0.017 0.000 2.370 540 S HA -0.259 4.209 4.470 -0.002 0.000 0.226 540 S C 1.983 176.582 174.600 -0.002 0.000 1.033 540 S CA 1.638 59.823 58.200 -0.026 0.000 1.011 540 S CB -0.369 62.806 63.200 -0.042 0.000 0.852 540 S HN 0.594 nan 8.310 nan 0.000 0.457 541 E N 1.144 121.349 120.200 0.008 0.000 2.331 541 E HA -0.028 4.320 4.350 -0.002 0.000 0.199 541 E C 1.633 178.257 176.600 0.040 0.000 1.008 541 E CA 0.575 56.987 56.400 0.020 0.000 0.843 541 E CB -0.336 29.375 29.700 0.019 0.000 0.761 541 E HN 0.503 nan 8.360 nan 0.000 0.507 542 L N -0.258 120.996 121.223 0.052 0.000 2.240 542 L HA 0.009 4.348 4.340 -0.002 0.000 0.211 542 L C 0.721 177.675 176.870 0.139 0.000 1.106 542 L CA 0.125 55.015 54.840 0.084 0.000 0.793 542 L CB -0.246 41.866 42.059 0.090 0.000 0.927 542 L HN 0.024 nan 8.230 nan 0.000 0.446 543 V N -0.935 119.053 119.914 0.124 0.000 2.390 543 V HA 0.232 4.350 4.120 -0.002 0.000 0.260 543 V C 0.265 176.481 176.094 0.203 0.000 1.043 543 V CA -0.940 61.471 62.300 0.184 0.000 1.047 543 V CB -0.755 31.025 31.823 -0.072 0.000 1.066 543 V HN 0.287 nan 8.190 nan 0.000 0.481 544 K N 0.000 120.588 120.400 0.314 0.000 2.780 544 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 544 K CA 0.000 56.407 56.287 0.200 0.000 0.838 544 K CB 0.000 32.607 32.500 0.179 0.000 1.064 544 K HN 0.000 nan 8.250 nan 0.000 0.543