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 2c7f_1_F DATA FIRST_RESID 3 DATA SEQUENCE KARMTVDKDY KIAEIDKRIY GSFVEHLGRA VYDGLYQPGN SKSDEDGFRK DATA SEQUENCE DVIELVKELN VPIIRYPGGN FVSNYFWEDG VGPVEDRPRR LDLAWKSIEP DATA SEQUENCE NQVGINEFAK WCKKVNAEIM MAVNLGTRGI SDACNLLEYC NHPGGSKYSD DATA SEQUENCE MRIKHGVKEP HNIKVWCLGN AMDGPWQVGH KTMDEYGRIA EETARAMKMI DATA SEQUENCE DPSIELVACG SSSKDMPTFP QWEATVLDYA YDYVDYISLH QYYGNKENDT DATA SEQUENCE ADFLAKSDDL DDFIRSVIAT CDYIKAKKRS KKDIYLSFDE WNVWYHSNNE DATA SEQUENCE DANIMQNEPW RIAPPLLEDI YTFEDALLVG LMLITLMKHA DRIKIACLAQ DATA SEQUENCE LINVIAPIVT ERNGGAAWRQ TIFYPFMHAS KYGRGIVLQP VINSPLHDTS DATA SEQUENCE KHEDVTDIES VAIYNEEKEE VTIFAVNRNI HEDIVLVSDV RGMKXXRLLE DATA SEQUENCE HIVLEHQDLK IRNSVNGEEV YPKNSDKXSF DDGILTSMLR RASWNVIRI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.604 176.600 0.007 0.000 0.988 3 K CA 0.000 56.292 56.287 0.008 0.000 0.838 3 K CB 0.000 32.509 32.500 0.014 0.000 1.064 4 A N 0.798 123.620 122.820 0.003 0.000 2.535 4 A HA 0.942 5.262 4.320 0.000 0.000 0.296 4 A C -1.089 176.491 177.584 -0.007 0.000 1.248 4 A CA -0.020 52.016 52.037 -0.002 0.000 0.686 4 A CB 1.447 20.446 19.000 -0.002 0.000 1.315 4 A HN 0.377 nan 8.150 nan 0.000 0.460 5 R N -0.846 119.647 120.500 -0.011 0.000 2.100 5 R HA 0.469 4.809 4.340 0.000 0.000 0.166 5 R C -0.849 175.439 176.300 -0.019 0.000 1.102 5 R CA 0.726 56.820 56.100 -0.011 0.000 0.697 5 R CB -1.479 28.817 30.300 -0.007 0.000 1.383 5 R HN 2.154 nan 8.270 nan 0.000 0.312 6 M N 0.591 120.177 119.600 -0.022 0.000 2.484 6 M HA 0.820 5.301 4.480 0.000 0.000 0.289 6 M C -1.134 175.148 176.300 -0.031 0.000 1.206 6 M CA -0.523 54.757 55.300 -0.034 0.000 0.892 6 M CB 2.669 35.244 32.600 -0.042 0.000 1.712 6 M HN 0.377 nan 8.290 nan 0.000 0.462 7 T N 3.207 117.736 114.554 -0.041 0.000 2.881 7 T HA 0.711 5.061 4.350 0.000 0.000 0.291 7 T C -1.871 172.804 174.700 -0.042 0.000 0.990 7 T CA -0.464 61.618 62.100 -0.029 0.000 0.976 7 T CB 0.986 69.843 68.868 -0.018 0.000 0.970 7 T HN 0.503 nan 8.240 nan 0.000 0.438 8 V N 5.331 125.228 119.914 -0.028 0.000 2.378 8 V HA 0.551 4.671 4.120 0.000 0.000 0.288 8 V C -0.542 175.542 176.094 -0.017 0.000 1.016 8 V CA -0.719 61.559 62.300 -0.038 0.000 0.840 8 V CB 1.527 33.316 31.823 -0.057 0.000 0.994 8 V HN 0.960 nan 8.190 nan 0.000 0.431 9 D N 3.948 124.354 120.400 0.010 0.000 2.620 9 D HA 0.557 5.197 4.640 0.000 0.000 0.252 9 D C 0.705 177.017 176.300 0.021 0.000 1.207 9 D CA -0.117 53.908 54.000 0.043 0.000 0.884 9 D CB 2.070 42.971 40.800 0.169 0.000 1.262 9 D HN 0.396 nan 8.370 nan 0.000 0.552 10 K N 2.167 122.513 120.400 -0.090 0.000 2.288 10 K HA -0.054 4.266 4.320 0.000 0.000 0.201 10 K C 1.052 177.618 176.600 -0.058 0.000 1.048 10 K CA 1.393 57.578 56.287 -0.168 0.000 0.956 10 K CB -0.541 31.709 32.500 -0.416 0.000 0.746 10 K HN 0.561 nan 8.250 nan 0.000 0.461 11 D N -1.237 119.136 120.400 -0.045 0.000 2.378 11 D HA 0.032 4.672 4.640 0.000 0.000 0.227 11 D C -0.554 175.699 176.300 -0.078 0.000 1.012 11 D CA 0.371 54.330 54.000 -0.069 0.000 0.905 11 D CB -0.107 40.623 40.800 -0.118 0.000 0.895 11 D HN 0.501 nan 8.370 nan 0.000 0.532 12 Y N 1.085 121.366 120.300 -0.032 0.000 2.836 12 Y HA 0.277 4.827 4.550 0.000 0.000 0.359 12 Y C -0.284 175.607 175.900 -0.015 0.000 1.060 12 Y CA -1.164 56.922 58.100 -0.024 0.000 1.161 12 Y CB -0.224 38.216 38.460 -0.032 0.000 1.225 12 Y HN -0.333 nan 8.280 nan 0.000 0.621 13 K N 1.516 122.030 120.400 0.189 0.000 2.185 13 K HA 0.349 4.669 4.320 0.000 0.000 0.271 13 K C 0.601 177.270 176.600 0.115 0.000 1.013 13 K CA -0.102 56.259 56.287 0.124 0.000 0.943 13 K CB 1.578 34.130 32.500 0.088 0.000 0.998 13 K HN 0.415 nan 8.250 nan 0.000 0.468 14 I N 0.385 120.991 120.570 0.061 0.000 2.899 14 I HA 0.186 4.356 4.170 0.000 0.000 0.257 14 I C 0.359 176.500 176.117 0.040 0.000 1.115 14 I CA 0.213 61.534 61.300 0.035 0.000 1.451 14 I CB 0.493 38.482 38.000 -0.017 0.000 1.251 14 I HN 0.698 nan 8.210 nan 0.000 0.456 15 A N 0.310 123.148 122.820 0.031 0.000 2.544 15 A HA 0.410 4.731 4.320 0.000 0.000 0.291 15 A C -1.291 176.304 177.584 0.019 0.000 1.055 15 A CA -0.552 51.504 52.037 0.031 0.000 0.651 15 A CB 0.743 19.762 19.000 0.033 0.000 1.296 15 A HN 0.096 nan 8.150 nan 0.000 0.431 16 E N 0.500 120.708 120.200 0.013 0.000 2.316 16 E HA 0.483 4.833 4.350 0.000 0.000 0.275 16 E C -0.699 175.893 176.600 -0.012 0.000 1.029 16 E CA -0.123 56.278 56.400 0.002 0.000 0.871 16 E CB 0.417 30.116 29.700 -0.002 0.000 1.022 16 E HN 0.435 nan 8.360 nan 0.000 0.418 17 I N 4.132 124.695 120.570 -0.011 0.000 2.533 17 I HA -0.007 4.163 4.170 0.000 0.000 0.284 17 I C 0.298 176.399 176.117 -0.027 0.000 1.109 17 I CA 0.226 61.511 61.300 -0.025 0.000 1.412 17 I CB 0.578 38.582 38.000 0.007 0.000 1.396 17 I HN 0.585 nan 8.210 nan 0.000 0.543 18 D N 7.138 127.501 120.400 -0.062 0.000 2.295 18 D HA 0.026 4.666 4.640 0.000 0.000 0.248 18 D C 1.063 177.322 176.300 -0.068 0.000 1.154 18 D CA -0.327 53.639 54.000 -0.056 0.000 0.857 18 D CB 1.159 41.916 40.800 -0.072 0.000 1.117 18 D HN 0.538 nan 8.370 nan 0.000 0.468 19 K N 3.368 123.773 120.400 0.008 0.000 2.281 19 K HA -0.148 4.172 4.320 0.000 0.000 0.203 19 K C 1.198 177.828 176.600 0.049 0.000 1.046 19 K CA 0.850 57.193 56.287 0.094 0.000 0.938 19 K CB 0.074 32.646 32.500 0.120 0.000 0.737 19 K HN 0.275 nan 8.250 nan 0.000 0.458 20 R N 1.211 121.701 120.500 -0.017 0.000 2.339 20 R HA 0.028 4.368 4.340 0.000 0.000 0.199 20 R C 2.161 178.425 176.300 -0.060 0.000 1.018 20 R CA 0.955 57.046 56.100 -0.015 0.000 1.036 20 R CB -0.480 29.801 30.300 -0.033 0.000 0.899 20 R HN 0.532 nan 8.270 nan 0.000 0.473 21 I N -3.140 117.302 120.570 -0.213 0.000 3.291 21 I HA -0.092 4.078 4.170 0.000 0.000 0.279 21 I C 0.243 176.159 176.117 -0.334 0.000 1.294 21 I CA 0.920 62.035 61.300 -0.308 0.000 1.428 21 I CB 0.046 37.770 38.000 -0.459 0.000 1.070 21 I HN -0.063 nan 8.210 nan 0.000 0.478 22 Y N 2.462 122.796 120.300 0.057 0.000 2.746 22 Y HA 0.557 5.107 4.550 0.000 0.000 0.312 22 Y C 1.435 177.534 175.900 0.331 0.000 1.117 22 Y CA -0.904 57.238 58.100 0.071 0.000 1.324 22 Y CB -0.470 37.941 38.460 -0.083 0.000 1.173 22 Y HN 0.108 nan 8.280 nan 0.000 0.529 23 G N -0.455 108.552 108.800 0.345 0.000 2.580 23 G HA2 0.434 4.394 3.960 0.000 0.000 0.278 23 G HA3 0.434 4.394 3.960 0.000 0.000 0.278 23 G C -0.178 174.885 174.900 0.272 0.000 1.212 23 G CA -0.109 45.149 45.100 0.262 0.000 0.939 23 G HN 0.248 nan 8.290 nan 0.000 0.513 24 S N -1.752 114.035 115.700 0.145 0.000 2.998 24 S HA 0.792 5.262 4.470 0.000 0.000 0.323 24 S C -2.032 172.681 174.600 0.188 0.000 1.141 24 S CA -0.545 57.695 58.200 0.067 0.000 0.873 24 S CB 1.371 64.515 63.200 -0.094 0.000 1.315 24 S HN 0.958 nan 8.310 nan 0.000 0.637 25 F N 1.422 121.339 119.950 -0.054 0.000 2.623 25 F HA 0.641 5.169 4.527 0.000 0.000 0.323 25 F C -2.015 173.753 175.800 -0.053 0.000 1.158 25 F CA -0.776 57.206 58.000 -0.029 0.000 1.030 25 F CB 0.870 39.832 39.000 -0.062 0.000 1.280 25 F HN 0.280 nan 8.300 nan 0.000 0.474 26 V N 5.873 125.699 119.914 -0.147 0.000 2.378 26 V HA 0.435 4.555 4.120 0.000 0.000 0.288 26 V C -0.434 175.325 176.094 -0.558 0.000 1.016 26 V CA -0.636 61.419 62.300 -0.407 0.000 0.840 26 V CB 1.526 33.294 31.823 -0.091 0.000 0.994 26 V HN 0.795 nan 8.190 nan 0.000 0.431 27 E N 2.910 122.611 120.200 -0.830 0.000 2.202 27 E HA 0.354 4.704 4.350 0.000 0.000 0.272 27 E C -0.381 175.843 176.600 -0.628 0.000 0.951 27 E CA -0.825 55.210 56.400 -0.609 0.000 0.813 27 E CB 0.998 30.372 29.700 -0.543 0.000 1.151 27 E HN 0.731 nan 8.360 nan 0.000 0.398 28 H N 4.361 122.903 119.070 -0.880 0.000 3.392 28 H HA 0.135 4.692 4.556 0.000 0.000 0.253 28 H C -0.557 174.370 175.328 -0.669 0.000 1.682 28 H CA 0.319 55.786 56.048 -0.968 0.000 1.535 28 H CB -0.263 28.425 29.762 -1.790 0.000 1.823 28 H HN 0.253 nan 8.280 nan 0.000 0.576 29 L N 1.294 122.226 121.223 -0.485 0.000 2.464 29 L HA 0.382 4.722 4.340 0.000 0.000 0.266 29 L C 0.773 177.371 176.870 -0.453 0.000 0.965 29 L CA -0.172 54.341 54.840 -0.546 0.000 0.833 29 L CB 1.512 43.071 42.059 -0.834 0.000 1.296 29 L HN 0.715 nan 8.230 nan 0.000 0.405 30 G N 4.274 112.869 108.800 -0.341 0.000 2.672 30 G HA2 -0.360 3.600 3.960 0.000 0.000 0.324 30 G HA3 -0.360 3.600 3.960 0.000 0.000 0.324 30 G C 0.471 175.262 174.900 -0.181 0.000 1.286 30 G CA 0.649 45.600 45.100 -0.249 0.000 1.004 30 G HN 0.737 nan 8.290 nan 0.000 0.548 31 R N 1.216 121.592 120.500 -0.206 0.000 2.586 31 R HA 0.497 4.838 4.340 0.000 0.000 0.306 31 R C 2.289 178.446 176.300 -0.237 0.000 1.079 31 R CA 0.606 56.608 56.100 -0.164 0.000 1.083 31 R CB 0.134 30.356 30.300 -0.130 0.000 1.306 31 R HN 0.547 nan 8.270 nan 0.000 0.567 32 A N 0.448 123.071 122.820 -0.328 0.000 1.898 32 A HA -0.072 4.248 4.320 0.000 0.000 0.216 32 A C 1.907 179.227 177.584 -0.439 0.000 1.181 32 A CA 1.305 53.102 52.037 -0.400 0.000 0.620 32 A CB 0.066 18.771 19.000 -0.491 0.000 0.819 32 A HN 0.119 nan 8.150 nan 0.000 0.442 33 V N -2.034 117.575 119.914 -0.509 0.000 2.635 33 V HA 0.069 4.189 4.120 0.000 0.000 0.233 33 V C 0.578 176.394 176.094 -0.463 0.000 1.097 33 V CA 0.265 62.171 62.300 -0.656 0.000 1.134 33 V CB -0.889 30.274 31.823 -1.100 0.000 0.841 33 V HN 0.482 nan 8.190 nan 0.000 0.496 34 Y N 1.210 121.445 120.300 -0.107 0.000 2.335 34 Y HA 0.380 4.930 4.550 0.000 0.000 0.331 34 Y C 0.850 176.717 175.900 -0.055 0.000 1.094 34 Y CA -0.201 57.899 58.100 0.000 0.000 1.253 34 Y CB -0.088 38.386 38.460 0.023 0.000 1.203 34 Y HN 0.350 nan 8.280 nan 0.000 0.508 35 D N 0.495 120.947 120.400 0.088 0.000 2.837 35 D HA -0.169 4.471 4.640 0.000 0.000 0.230 35 D C 0.441 176.708 176.300 -0.054 0.000 1.152 35 D CA 1.407 55.408 54.000 0.003 0.000 0.736 35 D CB -0.901 39.903 40.800 0.006 0.000 1.084 35 D HN 0.896 nan 8.370 nan 0.000 0.429 36 G N -0.950 107.799 108.800 -0.086 0.000 3.193 36 G HA2 0.337 4.297 3.960 0.000 0.000 0.186 36 G HA3 0.337 4.297 3.960 0.000 0.000 0.186 36 G C 1.003 175.826 174.900 -0.128 0.000 1.536 36 G CA 0.034 45.050 45.100 -0.141 0.000 0.943 36 G HN 0.433 nan 8.290 nan 0.000 0.781 37 L N -1.364 119.728 121.223 -0.218 0.000 2.217 37 L HA 0.418 4.758 4.340 0.000 0.000 0.211 37 L C 0.847 177.697 176.870 -0.034 0.000 1.107 37 L CA 0.854 55.559 54.840 -0.224 0.000 0.783 37 L CB -0.490 41.118 42.059 -0.752 0.000 0.919 37 L HN 0.216 nan 8.230 nan 0.000 0.442 38 Y N 1.770 121.962 120.300 -0.179 0.000 2.388 38 Y HA 0.571 5.121 4.550 0.000 0.000 0.328 38 Y C -0.913 174.974 175.900 -0.022 0.000 0.963 38 Y CA -0.873 57.202 58.100 -0.041 0.000 1.240 38 Y CB 0.768 39.157 38.460 -0.117 0.000 1.118 38 Y HN 0.232 nan 8.280 nan 0.000 0.484 39 Q N 8.211 127.781 119.800 -0.384 0.000 2.891 39 Q HA 0.229 4.570 4.340 0.000 0.000 0.242 39 Q C -2.352 173.415 176.000 -0.389 0.000 0.959 39 Q CA -1.936 53.671 55.803 -0.327 0.000 0.707 39 Q CB 1.769 30.426 28.738 -0.135 0.000 1.283 39 Q HN 0.484 nan 8.270 nan 0.000 0.480 40 P HA -0.235 nan 4.420 nan 0.000 0.212 40 P C 1.251 178.433 177.300 -0.196 0.000 1.174 40 P CA 1.737 64.604 63.100 -0.388 0.000 0.934 40 P CB 0.133 31.657 31.700 -0.292 0.000 0.791 41 G N -1.557 107.160 108.800 -0.137 0.000 2.776 41 G HA2 -0.121 3.840 3.960 0.000 0.000 0.209 41 G HA3 -0.121 3.840 3.960 0.000 0.000 0.209 41 G C 0.697 175.556 174.900 -0.069 0.000 1.145 41 G CA -0.067 44.983 45.100 -0.083 0.000 0.791 41 G HN 0.252 nan 8.290 nan 0.000 0.530 42 N N 0.707 119.358 118.700 -0.082 0.000 2.525 42 N HA 0.031 4.771 4.740 0.000 0.000 0.271 42 N C 1.882 177.368 175.510 -0.041 0.000 1.194 42 N CA 0.495 53.511 53.050 -0.056 0.000 0.964 42 N CB 1.367 39.819 38.487 -0.058 0.000 1.126 42 N HN 0.097 nan 8.380 nan 0.000 0.452 43 S N 3.151 118.835 115.700 -0.027 0.000 2.399 43 S HA -0.121 4.350 4.470 0.000 0.000 0.231 43 S C 1.221 175.813 174.600 -0.012 0.000 1.022 43 S CA 1.098 59.287 58.200 -0.018 0.000 0.983 43 S CB -0.036 63.155 63.200 -0.014 0.000 0.803 43 S HN 0.576 nan 8.310 nan 0.000 0.480 44 K N 1.559 121.954 120.400 -0.009 0.000 2.487 44 K HA 0.299 4.619 4.320 0.000 0.000 0.192 44 K C 0.133 176.740 176.600 0.012 0.000 1.027 44 K CA 0.021 56.309 56.287 0.003 0.000 1.054 44 K CB 0.198 32.702 32.500 0.006 0.000 0.824 44 K HN 0.211 nan 8.250 nan 0.000 0.510 45 S N 1.794 117.493 115.700 -0.002 0.000 2.585 45 S HA 0.094 4.564 4.470 0.000 0.000 0.277 45 S C -0.248 174.355 174.600 0.006 0.000 1.241 45 S CA -1.086 57.116 58.200 0.004 0.000 1.041 45 S CB 0.991 64.160 63.200 -0.051 0.000 0.987 45 S HN 0.305 nan 8.310 nan 0.000 0.512 46 D N 1.217 121.639 120.400 0.035 0.000 2.380 46 D HA 0.089 4.729 4.640 0.000 0.000 0.254 46 D C 0.575 176.858 176.300 -0.028 0.000 1.288 46 D CA -0.408 53.606 54.000 0.025 0.000 1.008 46 D CB 0.214 41.061 40.800 0.080 0.000 1.099 46 D HN 0.449 nan 8.370 nan 0.000 0.537 47 E N -1.154 119.033 120.200 -0.022 0.000 2.418 47 E HA -0.036 4.315 4.350 0.000 0.000 0.197 47 E C 0.601 177.149 176.600 -0.087 0.000 1.026 47 E CA 0.718 57.093 56.400 -0.041 0.000 0.862 47 E CB -0.140 29.553 29.700 -0.012 0.000 0.799 47 E HN 0.352 nan 8.360 nan 0.000 0.518 48 D N -0.569 119.736 120.400 -0.157 0.000 2.349 48 D HA 0.093 4.733 4.640 0.000 0.000 0.215 48 D C 1.188 177.175 176.300 -0.521 0.000 1.016 48 D CA 0.857 54.649 54.000 -0.345 0.000 0.870 48 D CB 0.648 41.160 40.800 -0.480 0.000 0.917 48 D HN 0.306 nan 8.370 nan 0.000 0.524 49 G N 0.505 109.079 108.800 -0.378 0.000 2.157 49 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 49 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 49 G C -0.026 174.708 174.900 -0.277 0.000 0.982 49 G CA -0.477 44.388 45.100 -0.392 0.000 0.650 49 G HN 0.148 nan 8.290 nan 0.000 0.527 50 F N 1.972 121.974 119.950 0.087 0.000 2.410 50 F HA 0.576 5.103 4.527 0.000 0.000 0.348 50 F C 1.237 177.087 175.800 0.083 0.000 1.106 50 F CA -1.452 56.635 58.000 0.144 0.000 1.163 50 F CB 0.660 39.849 39.000 0.314 0.000 1.129 50 F HN -0.128 nan 8.300 nan 0.000 0.516 51 R N 3.526 124.181 120.500 0.258 0.000 2.404 51 R HA 0.025 4.365 4.340 0.000 0.000 0.315 51 R C 1.027 177.420 176.300 0.155 0.000 1.032 51 R CA 0.105 56.290 56.100 0.141 0.000 0.992 51 R CB 0.296 30.646 30.300 0.084 0.000 0.959 51 R HN 0.755 nan 8.270 nan 0.000 0.428 52 K N 1.485 121.946 120.400 0.101 0.000 2.148 52 K HA -0.146 4.174 4.320 0.000 0.000 0.204 52 K C 1.289 177.912 176.600 0.038 0.000 1.050 52 K CA 1.656 57.985 56.287 0.070 0.000 0.942 52 K CB 0.153 32.681 32.500 0.047 0.000 0.724 52 K HN 0.574 nan 8.250 nan 0.000 0.446 53 D N 0.711 121.130 120.400 0.033 0.000 2.144 53 D HA -0.134 4.506 4.640 0.000 0.000 0.200 53 D C 1.839 178.148 176.300 0.015 0.000 0.978 53 D CA 0.901 54.910 54.000 0.016 0.000 0.833 53 D CB -0.614 40.193 40.800 0.012 0.000 0.961 53 D HN -0.039 nan 8.370 nan 0.000 0.470 54 V N 1.122 121.060 119.914 0.040 0.000 2.295 54 V HA -0.208 3.912 4.120 0.000 0.000 0.246 54 V C 2.760 178.883 176.094 0.049 0.000 1.049 54 V CA 1.251 63.585 62.300 0.057 0.000 1.024 54 V CB -0.478 31.409 31.823 0.107 0.000 0.648 54 V HN 0.171 nan 8.190 nan 0.000 0.447 55 I N -0.175 120.415 120.570 0.035 0.000 2.208 55 I HA -0.230 3.941 4.170 0.000 0.000 0.245 55 I C 2.624 178.670 176.117 -0.118 0.000 1.097 55 I CA 1.392 62.623 61.300 -0.116 0.000 1.363 55 I CB -0.411 37.511 38.000 -0.131 0.000 1.051 55 I HN 0.326 nan 8.210 nan 0.000 0.413 56 E N 0.634 120.802 120.200 -0.054 0.000 2.106 56 E HA -0.144 4.206 4.350 0.000 0.000 0.192 56 E C 2.322 178.913 176.600 -0.014 0.000 0.984 56 E CA 1.115 57.492 56.400 -0.039 0.000 0.806 56 E CB -0.304 29.385 29.700 -0.019 0.000 0.750 56 E HN 0.516 nan 8.360 nan 0.000 0.458 57 L N 0.231 121.457 121.223 0.004 0.000 2.156 57 L HA -0.109 4.231 4.340 0.000 0.000 0.208 57 L C 2.421 179.342 176.870 0.085 0.000 1.095 57 L CA 0.465 55.351 54.840 0.078 0.000 0.770 57 L CB -0.259 41.830 42.059 0.051 0.000 0.914 57 L HN -0.024 nan 8.230 nan 0.000 0.439 58 V N -0.285 119.608 119.914 -0.034 0.000 2.323 58 V HA -0.243 3.878 4.120 0.000 0.000 0.244 58 V C 2.432 178.438 176.094 -0.146 0.000 1.041 58 V CA 1.563 63.786 62.300 -0.127 0.000 1.025 58 V CB -0.484 31.210 31.823 -0.216 0.000 0.656 58 V HN 0.379 nan 8.190 nan 0.000 0.451 59 K N -0.181 120.134 120.400 -0.142 0.000 2.152 59 K HA -0.248 4.073 4.320 0.000 0.000 0.206 59 K C 2.215 178.778 176.600 -0.062 0.000 1.048 59 K CA 1.703 57.919 56.287 -0.118 0.000 0.933 59 K CB -0.134 32.297 32.500 -0.115 0.000 0.721 59 K HN 0.539 nan 8.250 nan 0.000 0.447 60 E N 0.924 121.120 120.200 -0.006 0.000 2.072 60 E HA -0.145 4.205 4.350 0.000 0.000 0.191 60 E C 1.984 178.585 176.600 0.002 0.000 0.985 60 E CA 0.692 57.130 56.400 0.063 0.000 0.801 60 E CB 0.074 29.896 29.700 0.204 0.000 0.750 60 E HN 0.220 nan 8.360 nan 0.000 0.452 61 L N 0.751 121.904 121.223 -0.116 0.000 2.141 61 L HA -0.134 4.206 4.340 0.000 0.000 0.209 61 L C 0.738 177.552 176.870 -0.093 0.000 1.094 61 L CA 0.479 55.150 54.840 -0.282 0.000 0.763 61 L CB -0.311 41.447 42.059 -0.501 0.000 0.908 61 L HN 0.325 nan 8.230 nan 0.000 0.437 62 N N 0.580 119.232 118.700 -0.081 0.000 2.522 62 N HA -0.168 4.573 4.740 0.000 0.000 0.281 62 N C -1.228 174.296 175.510 0.023 0.000 1.267 62 N CA 0.155 53.175 53.050 -0.050 0.000 0.675 62 N CB -0.627 37.819 38.487 -0.068 0.000 0.890 62 N HN -0.038 nan 8.380 nan 0.000 0.542 63 V N 5.411 125.323 119.914 -0.004 0.000 2.350 63 V HA 0.298 4.418 4.120 0.000 0.000 0.285 63 V C -1.318 174.787 176.094 0.019 0.000 1.014 63 V CA -1.121 61.215 62.300 0.059 0.000 0.831 63 V CB 1.727 33.547 31.823 -0.005 0.000 1.000 63 V HN 0.350 nan 8.190 nan 0.000 0.433 64 P HA 0.140 nan 4.420 nan 0.000 0.222 64 P C 0.199 177.509 177.300 0.018 0.000 1.153 64 P CA 0.827 63.946 63.100 0.031 0.000 0.798 64 P CB 0.738 32.474 31.700 0.061 0.000 0.796 65 I N -0.921 119.675 120.570 0.045 0.000 2.656 65 I HA 0.380 4.550 4.170 0.000 0.000 0.292 65 I C -1.568 174.595 176.117 0.078 0.000 1.144 65 I CA -1.289 60.037 61.300 0.043 0.000 1.038 65 I CB 2.154 40.175 38.000 0.035 0.000 1.244 65 I HN -0.367 nan 8.210 nan 0.000 0.420 66 I N 6.831 127.463 120.570 0.102 0.000 2.447 66 I HA 0.451 4.621 4.170 0.000 0.000 0.287 66 I C -0.133 176.132 176.117 0.247 0.000 1.023 66 I CA -0.690 60.727 61.300 0.195 0.000 1.083 66 I CB 1.794 39.953 38.000 0.264 0.000 1.245 66 I HN 0.525 nan 8.210 nan 0.000 0.434 67 R N 5.240 125.896 120.500 0.260 0.000 2.491 67 R HA 0.347 4.687 4.340 0.000 0.000 0.283 67 R C -1.778 174.782 176.300 0.433 0.000 1.072 67 R CA 0.101 56.345 56.100 0.241 0.000 1.048 67 R CB 0.731 31.056 30.300 0.042 0.000 0.983 67 R HN 0.616 nan 8.270 nan 0.000 0.450 68 Y N 5.129 125.486 120.300 0.094 0.000 2.565 68 Y HA 0.263 4.813 4.550 0.000 0.000 0.330 68 Y C -2.425 173.453 175.900 -0.037 0.000 1.150 68 Y CA -1.806 56.252 58.100 -0.069 0.000 1.055 68 Y CB 2.366 40.589 38.460 -0.395 0.000 1.337 68 Y HN 0.513 nan 8.280 nan 0.000 0.457 69 P HA 0.395 nan 4.420 nan 0.000 0.263 69 P C -0.240 176.968 177.300 -0.153 0.000 1.448 69 P CA 0.592 63.092 63.100 -1.000 0.000 0.983 69 P CB 0.834 31.698 31.700 -1.394 0.000 1.481 70 G N -1.892 107.016 108.800 0.179 0.000 2.356 70 G HA2 0.516 4.476 3.960 0.000 0.000 0.294 70 G HA3 0.516 4.476 3.960 0.000 0.000 0.294 70 G C -0.700 174.338 174.900 0.230 0.000 1.423 70 G CA 0.047 45.393 45.100 0.410 0.000 0.806 70 G HN 0.271 nan 8.290 nan 0.000 0.527 71 G N -0.942 107.999 108.800 0.235 0.000 2.707 71 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 71 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 71 G C 0.588 175.737 174.900 0.414 0.000 1.315 71 G CA 0.394 45.793 45.100 0.499 0.000 0.832 71 G HN 1.032 nan 8.290 nan 0.000 0.573 72 N N -0.821 118.171 118.700 0.487 0.000 2.244 72 N HA -0.054 4.686 4.740 0.000 0.000 0.183 72 N C 2.131 177.779 175.510 0.230 0.000 1.016 72 N CA 1.303 54.528 53.050 0.293 0.000 0.866 72 N CB -0.093 38.458 38.487 0.106 0.000 0.980 72 N HN 0.515 nan 8.380 nan 0.000 0.430 73 F N 1.783 121.876 119.950 0.237 0.000 2.082 73 F HA -0.298 4.229 4.527 0.000 0.000 0.298 73 F C 2.182 178.040 175.800 0.097 0.000 1.091 73 F CA 1.287 59.394 58.000 0.179 0.000 1.230 73 F CB -0.657 38.454 39.000 0.185 0.000 0.983 73 F HN -0.154 nan 8.300 nan 0.000 0.485 74 V N -0.671 119.319 119.914 0.127 0.000 2.759 74 V HA -0.218 3.902 4.120 0.000 0.000 0.256 74 V C 2.168 178.253 176.094 -0.014 0.000 1.080 74 V CA 2.164 64.486 62.300 0.036 0.000 1.101 74 V CB -0.521 31.380 31.823 0.129 0.000 0.698 74 V HN 0.452 nan 8.190 nan 0.000 0.477 75 S N 0.532 116.228 115.700 -0.008 0.000 2.507 75 S HA -0.069 4.401 4.470 0.000 0.000 0.235 75 S C 1.382 175.932 174.600 -0.083 0.000 0.988 75 S CA 1.300 59.485 58.200 -0.025 0.000 0.944 75 S CB -0.296 62.906 63.200 0.004 0.000 0.762 75 S HN 0.715 nan 8.310 nan 0.000 0.526 76 N N -0.088 118.537 118.700 -0.126 0.000 2.466 76 N HA 0.140 4.880 4.740 0.000 0.000 0.272 76 N C -1.186 174.228 175.510 -0.160 0.000 1.455 76 N CA -0.383 52.590 53.050 -0.128 0.000 0.875 76 N CB 0.223 38.708 38.487 -0.005 0.000 1.372 76 N HN 0.234 nan 8.380 nan 0.000 0.492 77 Y N 0.524 120.560 120.300 -0.441 0.000 2.323 77 Y HA 0.530 5.080 4.550 0.000 0.000 0.331 77 Y C -1.261 174.411 175.900 -0.381 0.000 1.092 77 Y CA -1.046 56.807 58.100 -0.412 0.000 1.150 77 Y CB 0.396 38.516 38.460 -0.566 0.000 1.200 77 Y HN -0.068 nan 8.280 nan 0.000 0.472 78 F N 7.127 126.651 119.950 -0.709 0.000 2.366 78 F HA 0.167 4.694 4.527 0.000 0.000 0.366 78 F C 0.619 175.821 175.800 -0.996 0.000 1.096 78 F CA -1.193 56.415 58.000 -0.654 0.000 1.060 78 F CB 0.428 39.184 39.000 -0.406 0.000 1.282 78 F HN 0.798 nan 8.300 nan 0.000 0.450 79 W N 1.931 122.760 121.300 -0.785 0.000 2.341 79 W HA -0.181 4.479 4.660 0.000 0.000 0.283 79 W C 0.606 176.984 176.519 -0.235 0.000 1.215 79 W CA 1.425 58.432 57.345 -0.563 0.000 1.211 79 W CB -0.674 28.675 29.460 -0.185 0.000 1.131 79 W HN 0.445 nan 8.180 nan 0.000 0.552 80 E N 1.130 120.737 120.200 -0.987 0.000 2.204 80 E HA -0.188 4.163 4.350 0.000 0.000 0.195 80 E C 1.563 177.986 176.600 -0.296 0.000 0.990 80 E CA 1.927 57.861 56.400 -0.775 0.000 0.821 80 E CB -0.509 28.715 29.700 -0.793 0.000 0.750 80 E HN 0.158 nan 8.360 nan 0.000 0.477 81 D N -0.516 119.745 120.400 -0.232 0.000 2.310 81 D HA -0.064 4.576 4.640 0.000 0.000 0.212 81 D C 1.535 177.859 176.300 0.040 0.000 0.965 81 D CA 1.199 55.150 54.000 -0.082 0.000 0.879 81 D CB -0.163 40.609 40.800 -0.047 0.000 0.921 81 D HN 0.306 nan 8.370 nan 0.000 0.510 82 G N 0.192 109.053 108.800 0.102 0.000 3.277 82 G HA2 0.302 4.262 3.960 0.000 0.000 0.243 82 G HA3 0.302 4.262 3.960 0.000 0.000 0.243 82 G C 0.521 175.528 174.900 0.178 0.000 1.107 82 G CA 0.035 45.266 45.100 0.217 0.000 0.771 82 G HN 0.207 nan 8.290 nan 0.000 0.544 83 V N -3.579 116.387 119.914 0.087 0.000 3.113 83 V HA 0.996 5.117 4.120 0.000 0.000 0.316 83 V C 0.644 176.610 176.094 -0.214 0.000 1.125 83 V CA -0.356 61.963 62.300 0.032 0.000 1.026 83 V CB 1.058 32.982 31.823 0.169 0.000 1.080 83 V HN 1.340 nan 8.190 nan 0.000 0.444 84 G N 1.486 109.925 108.800 -0.601 0.000 2.725 84 G HA2 -0.068 3.893 3.960 0.000 0.000 0.220 84 G HA3 -0.068 3.893 3.960 0.000 0.000 0.220 84 G C -2.913 171.887 174.900 -0.166 0.000 1.357 84 G CA -0.388 44.309 45.100 -0.671 0.000 0.866 84 G HN 0.993 nan 8.290 nan 0.000 0.548 85 P HA 0.196 nan 4.420 nan 0.000 0.260 85 P C 1.205 178.514 177.300 0.014 0.000 1.172 85 P CA 0.395 63.504 63.100 0.015 0.000 0.760 85 P CB 1.124 32.844 31.700 0.034 0.000 0.773 86 V N 3.918 123.854 119.914 0.035 0.000 2.469 86 V HA -0.286 3.834 4.120 0.000 0.000 0.251 86 V C 1.497 177.615 176.094 0.040 0.000 1.064 86 V CA 2.178 64.507 62.300 0.048 0.000 1.066 86 V CB -0.776 31.088 31.823 0.069 0.000 0.667 86 V HN 0.502 nan 8.190 nan 0.000 0.461 87 E N 0.119 120.339 120.200 0.033 0.000 2.204 87 E HA -0.151 4.199 4.350 0.000 0.000 0.194 87 E C 1.557 178.166 176.600 0.016 0.000 0.989 87 E CA 1.418 57.833 56.400 0.025 0.000 0.824 87 E CB -0.291 29.423 29.700 0.023 0.000 0.756 87 E HN 0.634 nan 8.360 nan 0.000 0.477 88 D N 0.185 120.592 120.400 0.012 0.000 2.339 88 D HA 0.035 4.676 4.640 0.000 0.000 0.217 88 D C -0.026 176.270 176.300 -0.006 0.000 1.050 88 D CA 0.097 54.097 54.000 0.001 0.000 0.856 88 D CB 0.142 40.944 40.800 0.002 0.000 0.922 88 D HN 0.059 nan 8.370 nan 0.000 0.518 89 R N 2.189 122.692 120.500 0.005 0.000 2.347 89 R HA 0.236 4.576 4.340 0.000 0.000 0.304 89 R C -2.139 174.166 176.300 0.009 0.000 1.072 89 R CA -1.053 55.053 56.100 0.010 0.000 0.980 89 R CB 0.434 30.759 30.300 0.042 0.000 0.986 89 R HN 0.045 nan 8.270 nan 0.000 0.448 90 P HA 0.202 nan 4.420 nan 0.000 0.281 90 P C -0.867 176.438 177.300 0.010 0.000 1.249 90 P CA -0.643 62.448 63.100 -0.016 0.000 0.810 90 P CB 0.927 32.596 31.700 -0.052 0.000 1.008 91 R N 1.765 122.266 120.500 0.001 0.000 2.340 91 R HA 0.397 4.737 4.340 0.000 0.000 0.300 91 R C 0.438 176.744 176.300 0.010 0.000 1.069 91 R CA -0.344 55.767 56.100 0.018 0.000 0.984 91 R CB 0.553 30.854 30.300 0.002 0.000 1.003 91 R HN 0.350 nan 8.270 nan 0.000 0.459 92 R N 2.531 123.066 120.500 0.058 0.000 2.803 92 R HA 0.382 4.722 4.340 0.000 0.000 0.276 92 R C -0.525 175.827 176.300 0.088 0.000 0.978 92 R CA -1.035 55.094 56.100 0.049 0.000 0.939 92 R CB 1.135 31.489 30.300 0.090 0.000 1.179 92 R HN 0.486 nan 8.270 nan 0.000 0.472 93 L N 1.835 123.072 121.223 0.023 0.000 2.361 93 L HA 0.122 4.462 4.340 0.000 0.000 0.278 93 L C 0.348 177.373 176.870 0.260 0.000 1.113 93 L CA -0.321 54.561 54.840 0.070 0.000 0.849 93 L CB 0.201 42.133 42.059 -0.211 0.000 1.155 93 L HN 0.450 nan 8.230 nan 0.000 0.452 94 D N 3.747 124.411 120.400 0.441 0.000 2.380 94 D HA 0.198 4.839 4.640 0.000 0.000 0.230 94 D C 0.963 177.511 176.300 0.412 0.000 1.154 94 D CA -0.282 53.962 54.000 0.406 0.000 0.859 94 D CB 0.929 42.045 40.800 0.526 0.000 1.045 94 D HN 0.379 nan 8.370 nan 0.000 0.495 95 L N 3.057 124.448 121.223 0.280 0.000 2.217 95 L HA -0.006 4.334 4.340 0.000 0.000 0.211 95 L C 2.322 179.219 176.870 0.044 0.000 1.107 95 L CA 0.770 55.746 54.840 0.228 0.000 0.783 95 L CB -0.577 41.580 42.059 0.164 0.000 0.919 95 L HN 0.448 nan 8.230 nan 0.000 0.442 96 A N 0.084 122.877 122.820 -0.045 0.000 1.908 96 A HA -0.197 4.123 4.320 0.000 0.000 0.218 96 A C 1.422 178.620 177.584 -0.643 0.000 1.181 96 A CA 1.602 53.401 52.037 -0.397 0.000 0.627 96 A CB -0.641 18.079 19.000 -0.468 0.000 0.818 96 A HN 0.632 nan 8.150 nan 0.000 0.445 97 W N -2.095 119.269 121.300 0.107 0.000 2.599 97 W HA 0.507 5.167 4.660 0.000 0.000 0.396 97 W C 0.325 176.796 176.519 -0.081 0.000 0.944 97 W CA -0.637 56.724 57.345 0.027 0.000 2.042 97 W CB 0.495 29.985 29.460 0.050 0.000 1.184 97 W HN 0.043 nan 8.180 nan 0.000 0.604 98 K N 0.999 121.359 120.400 -0.067 0.000 3.156 98 K HA -0.205 4.115 4.320 0.000 0.000 0.266 98 K C -0.605 175.742 176.600 -0.422 0.000 0.966 98 K CA 0.743 56.667 56.287 -0.604 0.000 0.719 98 K CB -1.755 30.342 32.500 -0.672 0.000 1.333 98 K HN 0.094 nan 8.250 nan 0.000 0.468 99 S N -0.301 115.473 115.700 0.123 0.000 2.634 99 S HA 0.633 5.103 4.470 0.000 0.000 0.296 99 S C -0.259 174.647 174.600 0.510 0.000 1.104 99 S CA -1.085 57.292 58.200 0.295 0.000 0.920 99 S CB 1.722 65.063 63.200 0.235 0.000 1.111 99 S HN 0.139 nan 8.310 nan 0.000 0.493 100 I N 2.423 123.213 120.570 0.367 0.000 2.325 100 I HA 0.317 4.487 4.170 0.000 0.000 0.291 100 I C 0.203 176.436 176.117 0.194 0.000 1.019 100 I CA -0.311 61.148 61.300 0.265 0.000 1.302 100 I CB 0.882 38.981 38.000 0.165 0.000 1.401 100 I HN 0.656 nan 8.210 nan 0.000 0.485 101 E N 10.401 130.742 120.200 0.236 0.000 2.089 101 E HA 0.298 4.649 4.350 0.000 0.000 0.284 101 E C -1.905 174.780 176.600 0.142 0.000 1.023 101 E CA -2.042 54.509 56.400 0.252 0.000 0.819 101 E CB 1.167 31.138 29.700 0.452 0.000 1.076 101 E HN 0.255 nan 8.360 nan 0.000 0.396 102 P HA -0.023 nan 4.420 nan 0.000 0.236 102 P C -0.559 176.793 177.300 0.086 0.000 1.177 102 P CA 0.268 63.349 63.100 -0.032 0.000 0.773 102 P CB 0.197 31.762 31.700 -0.225 0.000 0.878 103 N N -0.326 118.509 118.700 0.225 0.000 2.708 103 N HA -0.190 4.550 4.740 0.000 0.000 0.251 103 N C 0.996 176.665 175.510 0.266 0.000 1.123 103 N CA 0.821 54.049 53.050 0.296 0.000 0.739 103 N CB -1.671 36.953 38.487 0.228 0.000 1.113 103 N HN 0.443 nan 8.380 nan 0.000 0.561 104 Q N -0.345 119.633 119.800 0.297 0.000 2.119 104 Q HA -0.001 4.340 4.340 0.000 0.000 0.201 104 Q C 0.546 176.604 176.000 0.095 0.000 0.972 104 Q CA 1.002 56.941 55.803 0.228 0.000 0.847 104 Q CB 0.346 29.279 28.738 0.325 0.000 0.903 104 Q HN 0.187 nan 8.270 nan 0.000 0.433 105 V N 0.081 120.063 119.914 0.113 0.000 2.427 105 V HA 0.631 4.751 4.120 0.000 0.000 0.286 105 V C 0.044 176.294 176.094 0.260 0.000 1.034 105 V CA -0.395 61.883 62.300 -0.038 0.000 0.893 105 V CB 1.486 33.080 31.823 -0.381 0.000 0.982 105 V HN 0.246 nan 8.190 nan 0.000 0.452 106 G N 3.556 112.515 108.800 0.264 0.000 2.552 106 G HA2 0.490 4.450 3.960 0.000 0.000 0.288 106 G HA3 0.490 4.450 3.960 0.000 0.000 0.288 106 G C -0.000 175.119 174.900 0.365 0.000 1.358 106 G CA 0.277 45.602 45.100 0.374 0.000 1.305 106 G HN 1.050 nan 8.290 nan 0.000 0.602 107 I N 1.027 121.863 120.570 0.443 0.000 4.653 107 I HA -0.475 3.695 4.170 0.000 0.000 0.052 107 I C 1.527 177.762 176.117 0.197 0.000 0.622 107 I CA 2.841 64.348 61.300 0.345 0.000 0.752 107 I CB -0.782 37.433 38.000 0.358 0.000 0.697 107 I HN 0.512 nan 8.210 nan 0.000 0.161 108 N N 0.934 119.815 118.700 0.300 0.000 2.104 108 N HA -0.201 4.539 4.740 0.000 0.000 0.190 108 N C 1.518 177.182 175.510 0.257 0.000 1.024 108 N CA 2.404 55.652 53.050 0.330 0.000 0.853 108 N CB -0.435 38.297 38.487 0.408 0.000 1.008 108 N HN 0.657 nan 8.380 nan 0.000 0.424 109 E N -0.138 120.211 120.200 0.248 0.000 2.046 109 E HA -0.009 4.342 4.350 0.000 0.000 0.190 109 E C 1.609 178.368 176.600 0.264 0.000 0.982 109 E CA 0.387 56.957 56.400 0.282 0.000 0.800 109 E CB -0.351 29.458 29.700 0.182 0.000 0.756 109 E HN 0.266 nan 8.360 nan 0.000 0.449 110 F N 0.908 120.822 119.950 -0.059 0.000 2.216 110 F HA -0.132 4.395 4.527 0.000 0.000 0.300 110 F C 2.018 177.703 175.800 -0.191 0.000 1.085 110 F CA 1.139 58.969 58.000 -0.284 0.000 1.326 110 F CB -0.244 38.279 39.000 -0.794 0.000 1.027 110 F HN 0.026 nan 8.300 nan 0.000 0.497 111 A N 0.852 123.632 122.820 -0.066 0.000 1.877 111 A HA -0.237 4.083 4.320 0.000 0.000 0.216 111 A C 2.144 179.679 177.584 -0.081 0.000 1.186 111 A CA 1.982 53.937 52.037 -0.137 0.000 0.620 111 A CB -0.733 18.103 19.000 -0.274 0.000 0.822 111 A HN 0.554 nan 8.150 nan 0.000 0.443 112 K N -2.371 118.050 120.400 0.035 0.000 2.366 112 K HA -0.109 4.211 4.320 0.000 0.000 0.198 112 K C 1.742 178.295 176.600 -0.078 0.000 1.044 112 K CA 0.975 57.302 56.287 0.066 0.000 0.973 112 K CB -0.322 32.311 32.500 0.221 0.000 0.767 112 K HN 0.562 nan 8.250 nan 0.000 0.475 113 W N 1.470 122.444 121.300 -0.544 0.000 2.409 113 W HA -0.080 4.580 4.660 0.000 0.000 0.299 113 W C 1.568 177.666 176.519 -0.703 0.000 1.203 113 W CA 0.809 57.562 57.345 -0.987 0.000 1.298 113 W CB -0.295 28.295 29.460 -1.449 0.000 1.127 113 W HN 0.103 nan 8.180 nan 0.000 0.528 114 C N 1.004 119.943 119.300 -0.600 0.000 2.435 114 C HA -0.133 4.327 4.460 0.000 0.000 0.279 114 C C 2.710 177.446 174.990 -0.424 0.000 1.321 114 C CA 0.928 59.598 59.018 -0.580 0.000 1.752 114 C CB -1.000 26.489 27.740 -0.418 0.000 1.959 114 C HN 0.222 nan 8.230 nan 0.000 0.500 115 K N 1.232 121.455 120.400 -0.294 0.000 2.063 115 K HA -0.138 4.182 4.320 0.000 0.000 0.208 115 K C 1.912 178.366 176.600 -0.243 0.000 1.048 115 K CA 1.387 57.558 56.287 -0.193 0.000 0.928 115 K CB -0.325 32.120 32.500 -0.091 0.000 0.713 115 K HN 0.566 nan 8.250 nan 0.000 0.442 116 K N 0.776 120.975 120.400 -0.335 0.000 2.288 116 K HA -0.056 4.265 4.320 0.000 0.000 0.201 116 K C 1.722 178.062 176.600 -0.433 0.000 1.048 116 K CA 0.993 57.080 56.287 -0.333 0.000 0.956 116 K CB 0.136 32.446 32.500 -0.316 0.000 0.746 116 K HN 0.076 nan 8.250 nan 0.000 0.461 117 V N -1.808 117.733 119.914 -0.622 0.000 3.542 117 V HA 0.154 4.275 4.120 0.000 0.000 0.296 117 V C -0.350 175.518 176.094 -0.376 0.000 1.364 117 V CA -0.494 61.455 62.300 -0.587 0.000 1.118 117 V CB -0.658 30.603 31.823 -0.936 0.000 0.972 117 V HN 0.266 nan 8.190 nan 0.000 0.430 118 N N 0.880 119.404 118.700 -0.295 0.000 2.740 118 N HA -0.161 4.579 4.740 0.000 0.000 0.248 118 N C 0.082 175.491 175.510 -0.168 0.000 1.062 118 N CA 1.233 54.170 53.050 -0.189 0.000 0.704 118 N CB -1.317 37.087 38.487 -0.139 0.000 0.968 118 N HN 1.087 nan 8.380 nan 0.000 0.547 119 A N -0.373 122.322 122.820 -0.209 0.000 2.380 119 A HA 0.659 4.979 4.320 0.000 0.000 0.315 119 A C 0.120 177.634 177.584 -0.116 0.000 1.101 119 A CA -0.653 51.292 52.037 -0.154 0.000 0.771 119 A CB 1.882 20.767 19.000 -0.192 0.000 1.287 119 A HN 0.080 nan 8.150 nan 0.000 0.436 120 E N 0.734 120.900 120.200 -0.057 0.000 2.283 120 E HA 0.386 4.736 4.350 0.000 0.000 0.271 120 E C -0.706 175.886 176.600 -0.013 0.000 1.031 120 E CA -0.295 56.087 56.400 -0.030 0.000 0.868 120 E CB 1.624 31.321 29.700 -0.005 0.000 1.094 120 E HN 0.550 nan 8.360 nan 0.000 0.401 121 I N 2.155 122.716 120.570 -0.014 0.000 2.428 121 I HA 0.155 4.326 4.170 0.000 0.000 0.289 121 I C 0.458 176.544 176.117 -0.051 0.000 1.019 121 I CA -0.200 61.110 61.300 0.017 0.000 1.351 121 I CB 0.704 38.706 38.000 0.004 0.000 1.412 121 I HN 0.263 nan 8.210 nan 0.000 0.513 122 M N 7.881 127.474 119.600 -0.011 0.000 2.055 122 M HA 0.362 4.842 4.480 0.000 0.000 0.346 122 M C -0.825 175.410 176.300 -0.109 0.000 1.074 122 M CA -0.749 54.502 55.300 -0.082 0.000 1.009 122 M CB 0.850 33.441 32.600 -0.015 0.000 1.423 122 M HN 0.520 nan 8.290 nan 0.000 0.410 123 M N 4.929 124.310 119.600 -0.366 0.000 2.146 123 M HA 0.568 5.048 4.480 0.000 0.000 0.357 123 M C -0.779 175.465 176.300 -0.094 0.000 1.261 123 M CA 0.095 55.187 55.300 -0.347 0.000 1.106 123 M CB 1.049 33.098 32.600 -0.917 0.000 1.612 123 M HN 0.685 nan 8.290 nan 0.000 0.470 124 A N 5.156 127.992 122.820 0.028 0.000 2.301 124 A HA 0.687 5.007 4.320 0.000 0.000 0.312 124 A C -0.674 177.018 177.584 0.179 0.000 1.182 124 A CA -0.684 51.426 52.037 0.121 0.000 0.826 124 A CB 0.403 19.454 19.000 0.086 0.000 1.134 124 A HN 1.012 nan 8.150 nan 0.000 0.501 125 V N 0.832 120.882 119.914 0.226 0.000 2.713 125 V HA 0.499 4.619 4.120 0.000 0.000 0.307 125 V C 0.220 176.396 176.094 0.136 0.000 1.052 125 V CA -1.226 61.194 62.300 0.200 0.000 0.967 125 V CB 1.565 33.505 31.823 0.196 0.000 1.019 125 V HN 0.819 nan 8.190 nan 0.000 0.459 126 N N 2.896 121.652 118.700 0.092 0.000 2.406 126 N HA 0.227 4.968 4.740 0.000 0.000 0.265 126 N C -0.068 175.447 175.510 0.008 0.000 1.203 126 N CA 0.060 53.117 53.050 0.012 0.000 0.945 126 N CB 0.289 38.705 38.487 -0.120 0.000 1.165 126 N HN 0.853 nan 8.380 nan 0.000 0.485 127 L N 2.446 123.696 121.223 0.045 0.000 3.014 127 L HA 0.322 4.662 4.340 0.000 0.000 0.263 127 L C 1.683 178.581 176.870 0.047 0.000 1.207 127 L CA -0.267 54.611 54.840 0.063 0.000 1.017 127 L CB 0.526 42.677 42.059 0.153 0.000 1.360 127 L HN 0.564 nan 8.230 nan 0.000 0.560 128 G N 0.384 109.186 108.800 0.003 0.000 2.508 128 G HA2 -0.139 3.822 3.960 0.000 0.000 0.212 128 G HA3 -0.139 3.822 3.960 0.000 0.000 0.212 128 G C 1.399 176.287 174.900 -0.021 0.000 1.206 128 G CA 1.236 46.332 45.100 -0.007 0.000 0.822 128 G HN 0.328 nan 8.290 nan 0.000 0.550 129 T N -1.845 112.670 114.554 -0.065 0.000 3.054 129 T HA 0.440 4.790 4.350 0.000 0.000 0.255 129 T C 0.980 175.633 174.700 -0.077 0.000 1.035 129 T CA -0.335 61.734 62.100 -0.053 0.000 0.941 129 T CB 0.424 69.274 68.868 -0.030 0.000 1.026 129 T HN 0.151 nan 8.240 nan 0.000 0.533 130 R N -0.481 119.950 120.500 -0.115 0.000 2.939 130 R HA 0.775 5.115 4.340 0.000 0.000 0.254 130 R C 0.157 176.434 176.300 -0.039 0.000 1.123 130 R CA -0.913 55.133 56.100 -0.091 0.000 1.020 130 R CB 1.769 31.967 30.300 -0.171 0.000 1.206 130 R HN 0.237 nan 8.270 nan 0.000 0.491 131 G N -0.316 108.469 108.800 -0.023 0.000 3.195 131 G HA2 0.298 4.258 3.960 0.000 0.000 0.217 131 G HA3 0.298 4.258 3.960 0.000 0.000 0.217 131 G C 0.719 175.603 174.900 -0.027 0.000 1.166 131 G CA -0.635 44.452 45.100 -0.022 0.000 0.812 131 G HN 0.441 nan 8.290 nan 0.000 0.617 132 I N 1.208 121.753 120.570 -0.042 0.000 2.099 132 I HA -0.187 3.983 4.170 0.000 0.000 0.239 132 I C 3.139 179.222 176.117 -0.057 0.000 1.066 132 I CA 2.227 63.491 61.300 -0.060 0.000 1.324 132 I CB -0.381 37.575 38.000 -0.073 0.000 1.037 132 I HN 0.463 nan 8.210 nan 0.000 0.401 133 S N 0.268 115.945 115.700 -0.037 0.000 2.399 133 S HA -0.188 4.282 4.470 0.000 0.000 0.231 133 S C 1.597 176.180 174.600 -0.029 0.000 1.022 133 S CA 1.352 59.534 58.200 -0.030 0.000 0.983 133 S CB -0.548 62.650 63.200 -0.002 0.000 0.803 133 S HN 0.413 nan 8.310 nan 0.000 0.480 134 D N 2.281 122.686 120.400 0.008 0.000 2.149 134 D HA 0.068 4.708 4.640 0.000 0.000 0.201 134 D C 2.277 178.597 176.300 0.034 0.000 0.972 134 D CA 1.292 55.341 54.000 0.082 0.000 0.835 134 D CB -0.464 40.399 40.800 0.104 0.000 0.966 134 D HN 0.595 nan 8.370 nan 0.000 0.476 135 A N 0.689 123.487 122.820 -0.036 0.000 1.930 135 A HA -0.147 4.173 4.320 0.000 0.000 0.217 135 A C 2.535 179.992 177.584 -0.212 0.000 1.175 135 A CA 0.928 52.903 52.037 -0.104 0.000 0.627 135 A CB -0.843 18.109 19.000 -0.081 0.000 0.815 135 A HN 0.298 nan 8.150 nan 0.000 0.443 136 C N -0.189 119.005 119.300 -0.177 0.000 2.429 136 C HA -0.087 4.373 4.460 0.000 0.000 0.277 136 C C 2.670 177.518 174.990 -0.236 0.000 1.262 136 C CA 1.123 60.023 59.018 -0.197 0.000 1.733 136 C CB -1.417 26.244 27.740 -0.132 0.000 2.010 136 C HN 0.650 nan 8.230 nan 0.000 0.483 137 N N 1.112 119.646 118.700 -0.277 0.000 2.069 137 N HA -0.110 4.630 4.740 0.000 0.000 0.191 137 N C 1.470 176.698 175.510 -0.470 0.000 1.031 137 N CA 1.021 53.756 53.050 -0.525 0.000 0.852 137 N CB -0.724 37.399 38.487 -0.607 0.000 1.018 137 N HN 0.358 nan 8.380 nan 0.000 0.423 138 L N 0.656 121.521 121.223 -0.597 0.000 2.093 138 L HA 0.021 4.361 4.340 0.000 0.000 0.208 138 L C 1.966 178.672 176.870 -0.274 0.000 1.085 138 L CA 1.105 55.410 54.840 -0.891 0.000 0.755 138 L CB -0.805 40.683 42.059 -0.951 0.000 0.904 138 L HN 0.110 nan 8.230 nan 0.000 0.435 139 L N -0.283 120.734 121.223 -0.343 0.000 2.056 139 L HA -0.191 4.149 4.340 0.000 0.000 0.207 139 L C 2.471 179.302 176.870 -0.064 0.000 1.078 139 L CA 2.042 56.652 54.840 -0.384 0.000 0.749 139 L CB -0.824 40.837 42.059 -0.663 0.000 0.901 139 L HN 0.520 nan 8.230 nan 0.000 0.433 140 E N -1.580 118.588 120.200 -0.054 0.000 2.051 140 E HA -0.321 4.030 4.350 0.000 0.000 0.192 140 E C 2.253 178.966 176.600 0.188 0.000 0.991 140 E CA 1.564 58.008 56.400 0.073 0.000 0.799 140 E CB -0.448 29.280 29.700 0.047 0.000 0.748 140 E HN 0.615 nan 8.360 nan 0.000 0.449 141 Y N 0.623 120.961 120.300 0.064 0.000 2.114 141 Y HA -0.319 4.231 4.550 0.001 0.000 0.282 141 Y C 2.316 178.320 175.900 0.174 0.000 1.165 141 Y CA 2.045 60.232 58.100 0.145 0.000 1.148 141 Y CB -0.397 38.081 38.460 0.029 0.000 0.972 141 Y HN 0.213 nan 8.280 nan 0.000 0.504 142 C N -0.289 119.267 119.300 0.426 0.000 2.492 142 C HA 0.006 4.466 4.460 0.000 0.000 0.279 142 C C 2.092 177.267 174.990 0.308 0.000 1.335 142 C CA 1.141 60.447 59.018 0.481 0.000 1.734 142 C CB -0.943 27.174 27.740 0.628 0.000 2.027 142 C HN 0.588 nan 8.230 nan 0.000 0.496 143 N N -1.524 117.334 118.700 0.263 0.000 2.407 143 N HA 0.041 4.782 4.740 0.000 0.000 0.182 143 N C 0.487 176.072 175.510 0.125 0.000 1.079 143 N CA 0.199 53.369 53.050 0.200 0.000 0.882 143 N CB -0.305 38.311 38.487 0.215 0.000 1.106 143 N HN 0.531 nan 8.380 nan 0.000 0.461 144 H N 1.668 120.769 119.070 0.051 0.000 2.722 144 H HA 0.091 4.647 4.556 0.000 0.000 0.328 144 H C -1.554 173.777 175.328 0.005 0.000 1.067 144 H CA -1.214 54.850 56.048 0.027 0.000 1.447 144 H CB 1.662 31.443 29.762 0.031 0.000 1.469 144 H HN -0.018 nan 8.280 nan 0.000 0.544 145 P HA -0.025 nan 4.420 nan 0.000 0.215 145 P C 0.114 177.410 177.300 -0.006 0.000 1.157 145 P CA 1.377 64.409 63.100 -0.113 0.000 0.868 145 P CB 0.401 31.995 31.700 -0.176 0.000 0.788 146 G N -5.062 103.801 108.800 0.104 0.000 2.313 146 G HA2 0.410 4.370 3.960 0.000 0.000 0.296 146 G HA3 0.410 4.370 3.960 0.000 0.000 0.296 146 G C -0.103 174.898 174.900 0.169 0.000 1.356 146 G CA 0.245 45.416 45.100 0.119 0.000 0.833 146 G HN 0.350 nan 8.290 nan 0.000 0.552 147 G N -1.577 107.276 108.800 0.087 0.000 2.132 147 G HA2 0.276 4.236 3.960 0.000 0.000 0.234 147 G HA3 0.276 4.236 3.960 0.000 0.000 0.234 147 G C 0.481 175.405 174.900 0.039 0.000 0.989 147 G CA 1.334 46.472 45.100 0.065 0.000 0.676 147 G HN 2.445 nan 8.290 nan 0.000 0.522 148 S N -1.910 113.799 115.700 0.015 0.000 2.651 148 S HA 0.728 5.198 4.470 0.000 0.000 0.279 148 S C 0.926 175.510 174.600 -0.026 0.000 1.148 148 S CA 0.235 58.415 58.200 -0.033 0.000 0.837 148 S CB 1.972 65.092 63.200 -0.132 0.000 1.138 148 S HN 0.363 nan 8.310 nan 0.000 0.478 149 K N -0.117 120.257 120.400 -0.043 0.000 2.015 149 K HA -0.203 4.117 4.320 0.000 0.000 0.216 149 K C 1.256 177.749 176.600 -0.178 0.000 1.052 149 K CA 2.218 58.417 56.287 -0.147 0.000 0.937 149 K CB -0.490 31.866 32.500 -0.240 0.000 0.719 149 K HN 0.734 nan 8.250 nan 0.000 0.446 150 Y N 0.260 120.614 120.300 0.089 0.000 2.448 150 Y HA -0.046 4.504 4.550 0.000 0.000 0.289 150 Y C 2.687 178.627 175.900 0.066 0.000 1.114 150 Y CA 0.958 59.176 58.100 0.197 0.000 1.235 150 Y CB 0.128 38.771 38.460 0.304 0.000 1.045 150 Y HN 0.266 nan 8.280 nan 0.000 0.554 151 S N -0.594 115.182 115.700 0.126 0.000 2.371 151 S HA -0.150 4.320 4.470 0.000 0.000 0.224 151 S C 1.466 176.025 174.600 -0.069 0.000 1.029 151 S CA 1.376 59.590 58.200 0.023 0.000 0.978 151 S CB -0.394 62.891 63.200 0.143 0.000 0.833 151 S HN 0.273 nan 8.310 nan 0.000 0.466 152 D N 1.214 121.587 120.400 -0.045 0.000 2.178 152 D HA 0.017 4.657 4.640 0.000 0.000 0.201 152 D C 1.793 178.007 176.300 -0.143 0.000 0.980 152 D CA 0.835 54.790 54.000 -0.075 0.000 0.842 152 D CB -0.364 40.404 40.800 -0.053 0.000 0.948 152 D HN 0.403 nan 8.370 nan 0.000 0.472 153 M N -0.004 119.500 119.600 -0.160 0.000 2.117 153 M HA -0.152 4.328 4.480 0.000 0.000 0.262 153 M C 2.208 178.199 176.300 -0.516 0.000 1.065 153 M CA 1.249 56.387 55.300 -0.270 0.000 1.114 153 M CB 0.182 32.788 32.600 0.009 0.000 1.361 153 M HN -0.141 nan 8.290 nan 0.000 0.408 154 R N 0.498 120.670 120.500 -0.546 0.000 2.081 154 R HA -0.140 4.201 4.340 0.000 0.000 0.235 154 R C 1.897 178.069 176.300 -0.214 0.000 1.131 154 R CA 1.687 57.432 56.100 -0.591 0.000 0.960 154 R CB -0.457 29.318 30.300 -0.876 0.000 0.856 154 R HN 0.422 nan 8.270 nan 0.000 0.436 155 I N 0.946 121.406 120.570 -0.184 0.000 2.226 155 I HA -0.294 3.877 4.170 0.000 0.000 0.245 155 I C 2.592 178.683 176.117 -0.044 0.000 1.100 155 I CA 1.447 62.695 61.300 -0.086 0.000 1.374 155 I CB -0.262 37.697 38.000 -0.069 0.000 1.057 155 I HN 0.198 nan 8.210 nan 0.000 0.413 156 K N 0.442 120.788 120.400 -0.091 0.000 2.147 156 K HA -0.179 4.142 4.320 0.000 0.000 0.205 156 K C 1.840 178.498 176.600 0.097 0.000 1.049 156 K CA 1.446 57.713 56.287 -0.033 0.000 0.936 156 K CB -0.139 32.309 32.500 -0.087 0.000 0.722 156 K HN 0.492 nan 8.250 nan 0.000 0.446 157 H N -1.957 117.177 119.070 0.106 0.000 2.556 157 H HA 0.084 4.640 4.556 0.001 0.000 0.268 157 H C 0.856 176.268 175.328 0.138 0.000 0.996 157 H CA 0.137 56.280 56.048 0.158 0.000 1.157 157 H CB 0.578 30.504 29.762 0.273 0.000 1.355 157 H HN 0.545 nan 8.280 nan 0.000 0.597 158 G N 0.405 109.322 108.800 0.194 0.000 2.192 158 G HA2 -0.235 3.725 3.960 0.000 0.000 0.193 158 G HA3 -0.235 3.725 3.960 0.000 0.000 0.193 158 G C -0.107 174.862 174.900 0.115 0.000 0.999 158 G CA 0.011 45.196 45.100 0.141 0.000 0.659 158 G HN 0.170 nan 8.290 nan 0.000 0.503 159 V N 2.339 122.311 119.914 0.097 0.000 2.275 159 V HA 0.418 4.538 4.120 0.000 0.000 0.272 159 V C 1.389 177.460 176.094 -0.039 0.000 1.028 159 V CA -0.347 61.976 62.300 0.038 0.000 0.810 159 V CB 1.347 33.193 31.823 0.038 0.000 1.043 159 V HN 0.199 nan 8.190 nan 0.000 0.453 160 K N 2.121 122.509 120.400 -0.021 0.000 2.001 160 K HA 0.013 4.333 4.320 0.000 0.000 0.208 160 K C 0.770 177.336 176.600 -0.057 0.000 1.048 160 K CA 1.046 57.314 56.287 -0.032 0.000 0.932 160 K CB 0.398 32.892 32.500 -0.009 0.000 0.715 160 K HN 0.565 nan 8.250 nan 0.000 0.437 161 E N 2.099 122.265 120.200 -0.057 0.000 2.313 161 E HA 0.174 4.524 4.350 0.000 0.000 0.276 161 E C -2.252 174.270 176.600 -0.130 0.000 1.031 161 E CA -2.431 53.930 56.400 -0.064 0.000 0.857 161 E CB 0.796 30.479 29.700 -0.029 0.000 1.040 161 E HN 0.221 nan 8.360 nan 0.000 0.408 162 P HA 0.022 nan 4.420 nan 0.000 0.269 162 P C 0.543 177.799 177.300 -0.074 0.000 1.209 162 P CA -0.021 63.009 63.100 -0.116 0.000 0.776 162 P CB 0.673 32.361 31.700 -0.019 0.000 0.876 163 H N 1.007 120.145 119.070 0.114 0.000 2.457 163 H HA -0.068 4.488 4.556 0.001 0.000 0.294 163 H C 0.352 175.743 175.328 0.106 0.000 1.064 163 H CA 0.789 56.905 56.048 0.114 0.000 1.330 163 H CB -0.475 29.375 29.762 0.146 0.000 1.395 163 H HN 0.464 nan 8.280 nan 0.000 0.541 164 N N 0.376 119.216 118.700 0.233 0.000 2.696 164 N HA -0.179 4.561 4.740 0.000 0.000 0.256 164 N C -0.722 174.915 175.510 0.212 0.000 1.031 164 N CA 0.341 53.511 53.050 0.200 0.000 0.730 164 N CB -1.820 36.743 38.487 0.126 0.000 0.894 164 N HN 0.359 nan 8.380 nan 0.000 0.544 165 I N 0.697 121.429 120.570 0.271 0.000 2.517 165 I HA -0.069 4.101 4.170 0.000 0.000 0.285 165 I C 1.618 177.910 176.117 0.293 0.000 1.106 165 I CA 0.231 61.613 61.300 0.136 0.000 1.402 165 I CB 0.660 38.544 38.000 -0.193 0.000 1.399 165 I HN 0.111 nan 8.210 nan 0.000 0.535 166 K N 4.227 124.727 120.400 0.167 0.000 2.166 166 K HA 0.150 4.470 4.320 0.000 0.000 0.201 166 K C -0.113 176.662 176.600 0.292 0.000 1.052 166 K CA 0.661 57.087 56.287 0.231 0.000 0.969 166 K CB 0.371 32.959 32.500 0.147 0.000 0.761 166 K HN 0.377 nan 8.250 nan 0.000 0.459 167 V N 1.178 121.186 119.914 0.157 0.000 2.417 167 V HA 0.298 4.418 4.120 0.000 0.000 0.291 167 V C -1.327 174.811 176.094 0.073 0.000 1.024 167 V CA -0.847 61.572 62.300 0.198 0.000 0.861 167 V CB 0.953 32.840 31.823 0.107 0.000 0.985 167 V HN 0.157 nan 8.190 nan 0.000 0.436 168 W N 2.586 123.960 121.300 0.124 0.000 2.736 168 W HA 0.623 5.283 4.660 0.000 0.000 0.335 168 W C -0.529 176.060 176.519 0.117 0.000 1.059 168 W CA -0.560 56.849 57.345 0.108 0.000 1.226 168 W CB 1.690 31.202 29.460 0.088 0.000 1.416 168 W HN 0.444 nan 8.180 nan 0.000 0.505 169 C N 3.679 123.157 119.300 0.296 0.000 2.285 169 C HA 0.405 4.865 4.460 0.000 0.000 0.335 169 C C 0.694 175.840 174.990 0.260 0.000 1.267 169 C CA -0.799 58.360 59.018 0.236 0.000 1.762 169 C CB -0.662 27.165 27.740 0.146 0.000 2.365 169 C HN 0.462 nan 8.230 nan 0.000 0.527 170 L N 5.035 126.418 121.223 0.266 0.000 2.382 170 L HA 0.398 4.738 4.340 0.000 0.000 0.259 170 L C 1.214 178.277 176.870 0.322 0.000 1.291 170 L CA 0.696 55.695 54.840 0.266 0.000 1.176 170 L CB -1.310 40.888 42.059 0.230 0.000 1.373 170 L HN 1.142 nan 8.230 nan 0.000 0.426 171 G N 1.953 110.892 108.800 0.232 0.000 2.741 171 G HA2 -0.285 3.675 3.960 0.000 0.000 0.222 171 G HA3 -0.285 3.675 3.960 0.000 0.000 0.222 171 G C -0.800 174.180 174.900 0.132 0.000 1.364 171 G CA -0.457 44.749 45.100 0.177 0.000 0.866 171 G HN 0.590 nan 8.290 nan 0.000 0.555 172 N N -0.523 118.227 118.700 0.083 0.000 2.402 172 N HA 0.713 5.453 4.740 0.000 0.000 0.294 172 N C 0.499 176.006 175.510 -0.005 0.000 1.203 172 N CA 0.548 53.651 53.050 0.088 0.000 0.838 172 N CB 1.527 40.097 38.487 0.138 0.000 1.306 172 N HN 1.694 nan 8.380 nan 0.000 0.510 173 A N 1.889 124.712 122.820 0.004 0.000 2.583 173 A HA 0.006 4.326 4.320 0.000 0.000 0.249 173 A C 0.488 177.952 177.584 -0.200 0.000 1.035 173 A CA 0.848 52.780 52.037 -0.174 0.000 0.777 173 A CB -0.532 18.370 19.000 -0.163 0.000 0.942 173 A HN 0.825 nan 8.150 nan 0.000 0.516 174 M N 1.876 121.282 119.600 -0.324 0.000 2.596 174 M HA 0.072 4.552 4.480 0.000 0.000 0.364 174 M C 0.468 176.613 176.300 -0.258 0.000 1.158 174 M CA 0.026 55.190 55.300 -0.226 0.000 0.940 174 M CB 0.482 33.011 32.600 -0.118 0.000 1.388 174 M HN 0.887 nan 8.290 nan 0.000 0.522 175 D N -0.694 119.373 120.400 -0.555 0.000 2.348 175 D HA 0.041 4.681 4.640 0.000 0.000 0.211 175 D C 0.844 176.961 176.300 -0.306 0.000 0.998 175 D CA 0.211 53.938 54.000 -0.456 0.000 0.873 175 D CB -0.156 40.096 40.800 -0.913 0.000 0.925 175 D HN 0.210 nan 8.370 nan 0.000 0.524 176 G N 1.621 110.001 108.800 -0.700 0.000 2.390 176 G HA2 0.347 4.307 3.960 0.000 0.000 0.270 176 G HA3 0.347 4.307 3.960 0.000 0.000 0.270 176 G C -1.571 172.615 174.900 -1.190 0.000 1.211 176 G CA -1.167 42.990 45.100 -1.571 0.000 0.842 176 G HN -0.074 nan 8.290 nan 0.000 0.519 177 P HA -0.024 nan 4.420 nan 0.000 0.242 177 P C 0.687 177.827 177.300 -0.267 0.000 1.197 177 P CA 0.479 63.261 63.100 -0.530 0.000 0.765 177 P CB 0.021 31.556 31.700 -0.274 0.000 0.936 178 W N -1.123 120.112 121.300 -0.108 0.000 3.211 178 W HA 0.376 5.036 4.660 0.000 0.000 0.292 178 W C 0.540 177.001 176.519 -0.096 0.000 1.268 178 W CA -0.431 56.856 57.345 -0.098 0.000 1.702 178 W CB -0.721 28.679 29.460 -0.100 0.000 1.092 178 W HN -0.177 nan 8.180 nan 0.000 0.643 179 Q N 1.808 121.400 119.800 -0.346 0.000 2.271 179 Q HA 0.321 4.661 4.340 0.000 0.000 0.258 179 Q C -0.249 175.704 176.000 -0.079 0.000 0.936 179 Q CA -0.752 54.958 55.803 -0.155 0.000 0.909 179 Q CB 2.801 31.408 28.738 -0.218 0.000 1.253 179 Q HN 0.004 nan 8.270 nan 0.000 0.440 180 V N 3.672 123.572 119.914 -0.025 0.000 2.585 180 V HA 0.317 4.438 4.120 0.000 0.000 0.296 180 V C 0.782 176.878 176.094 0.003 0.000 1.035 180 V CA 1.741 64.041 62.300 0.000 0.000 1.084 180 V CB 0.316 32.147 31.823 0.014 0.000 0.953 180 V HN 1.068 nan 8.190 nan 0.000 0.483 181 G N 4.057 112.870 108.800 0.021 0.000 2.182 181 G HA2 -0.248 3.712 3.960 0.000 0.000 0.248 181 G HA3 -0.248 3.712 3.960 0.000 0.000 0.248 181 G C 0.263 175.177 174.900 0.024 0.000 1.042 181 G CA 0.449 45.561 45.100 0.020 0.000 0.775 181 G HN 1.658 nan 8.290 nan 0.000 0.501 182 H N 0.923 119.956 119.070 -0.062 0.000 3.034 182 H HA 0.339 4.896 4.556 0.000 0.000 0.324 182 H C -0.107 175.221 175.328 0.000 0.000 1.015 182 H CA 0.566 56.566 56.048 -0.080 0.000 1.429 182 H CB 0.540 30.220 29.762 -0.136 0.000 1.429 182 H HN 0.197 nan 8.280 nan 0.000 0.585 183 K N 3.773 123.860 120.400 -0.522 0.000 2.267 183 K HA 0.194 4.514 4.320 0.000 0.000 0.246 183 K C 0.179 176.577 176.600 -0.337 0.000 0.954 183 K CA -0.829 55.271 56.287 -0.311 0.000 0.824 183 K CB 1.956 34.462 32.500 0.009 0.000 1.167 183 K HN 0.773 nan 8.250 nan 0.000 0.431 184 T N -1.862 112.599 114.554 -0.155 0.000 2.849 184 T HA 0.145 4.496 4.350 0.000 0.000 0.284 184 T C 1.797 176.455 174.700 -0.070 0.000 1.004 184 T CA -0.623 61.479 62.100 0.003 0.000 1.021 184 T CB 0.418 69.289 68.868 0.005 0.000 1.013 184 T HN 0.697 nan 8.240 nan 0.000 0.527 185 M N 0.122 119.655 119.600 -0.112 0.000 2.149 185 M HA -0.098 4.382 4.480 0.000 0.000 0.261 185 M C 1.102 177.200 176.300 -0.337 0.000 1.064 185 M CA 1.814 56.775 55.300 -0.565 0.000 1.102 185 M CB -0.758 31.682 32.600 -0.267 0.000 1.369 185 M HN 0.507 nan 8.290 nan 0.000 0.408 186 D N 1.012 121.333 120.400 -0.132 0.000 2.149 186 D HA -0.084 4.556 4.640 0.000 0.000 0.201 186 D C 1.915 178.043 176.300 -0.286 0.000 0.972 186 D CA 1.306 55.246 54.000 -0.100 0.000 0.835 186 D CB -0.151 40.659 40.800 0.017 0.000 0.966 186 D HN 0.606 nan 8.370 nan 0.000 0.476 187 E N -0.053 120.033 120.200 -0.191 0.000 2.051 187 E HA -0.198 4.152 4.350 0.000 0.000 0.192 187 E C 2.006 178.494 176.600 -0.187 0.000 0.991 187 E CA 0.781 57.078 56.400 -0.172 0.000 0.799 187 E CB -0.145 29.498 29.700 -0.095 0.000 0.748 187 E HN 0.279 nan 8.360 nan 0.000 0.449 188 Y N 0.991 121.118 120.300 -0.288 0.000 2.200 188 Y HA -0.091 4.460 4.550 0.000 0.000 0.290 188 Y C 2.197 177.918 175.900 -0.298 0.000 1.137 188 Y CA 1.645 59.595 58.100 -0.250 0.000 1.163 188 Y CB -0.734 37.595 38.460 -0.218 0.000 0.988 188 Y HN -0.001 nan 8.280 nan 0.000 0.518 189 G N 0.874 109.357 108.800 -0.528 0.000 2.476 189 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 189 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 189 G C 1.840 176.327 174.900 -0.689 0.000 1.164 189 G CA 1.005 45.786 45.100 -0.532 0.000 0.768 189 G HN 0.251 nan 8.290 nan 0.000 0.560 190 R N -0.291 119.706 120.500 -0.837 0.000 2.066 190 R HA 0.053 4.393 4.340 0.000 0.000 0.232 190 R C 2.515 178.582 176.300 -0.389 0.000 1.131 190 R CA 0.864 56.582 56.100 -0.637 0.000 0.955 190 R CB -0.952 29.019 30.300 -0.548 0.000 0.851 190 R HN 0.466 nan 8.270 nan 0.000 0.432 191 I N 1.045 121.404 120.570 -0.352 0.000 2.315 191 I HA -0.150 4.020 4.170 0.000 0.000 0.248 191 I C 2.108 178.055 176.117 -0.283 0.000 1.117 191 I CA 1.157 62.308 61.300 -0.249 0.000 1.404 191 I CB -0.264 37.651 38.000 -0.143 0.000 1.071 191 I HN 0.105 nan 8.210 nan 0.000 0.419 192 A N -0.283 122.249 122.820 -0.480 0.000 1.898 192 A HA -0.259 4.061 4.320 0.000 0.000 0.216 192 A C 2.368 179.804 177.584 -0.247 0.000 1.181 192 A CA 1.856 53.628 52.037 -0.441 0.000 0.620 192 A CB -0.833 17.683 19.000 -0.807 0.000 0.819 192 A HN 0.572 nan 8.150 nan 0.000 0.442 193 E N -0.441 119.617 120.200 -0.237 0.000 2.058 193 E HA -0.239 4.111 4.350 0.000 0.000 0.194 193 E C 1.803 178.269 176.600 -0.224 0.000 0.997 193 E CA 1.472 57.788 56.400 -0.140 0.000 0.801 193 E CB -0.080 29.573 29.700 -0.078 0.000 0.746 193 E HN 0.534 nan 8.360 nan 0.000 0.450 194 E N -0.121 119.946 120.200 -0.222 0.000 2.107 194 E HA -0.088 4.262 4.350 0.000 0.000 0.191 194 E C 2.192 178.674 176.600 -0.195 0.000 0.982 194 E CA 1.236 57.505 56.400 -0.219 0.000 0.809 194 E CB -0.473 29.122 29.700 -0.175 0.000 0.756 194 E HN 0.280 nan 8.360 nan 0.000 0.459 195 T N 1.495 115.951 114.554 -0.162 0.000 2.708 195 T HA -0.110 4.241 4.350 0.000 0.000 0.266 195 T C 1.977 176.598 174.700 -0.133 0.000 1.037 195 T CA 1.590 63.612 62.100 -0.129 0.000 1.146 195 T CB -0.240 68.575 68.868 -0.089 0.000 0.865 195 T HN 0.269 nan 8.240 nan 0.000 0.435 196 A N 1.703 124.450 122.820 -0.121 0.000 1.902 196 A HA -0.125 4.196 4.320 0.000 0.000 0.217 196 A C 2.317 179.824 177.584 -0.129 0.000 1.181 196 A CA 1.723 53.715 52.037 -0.075 0.000 0.623 196 A CB -0.619 18.385 19.000 0.007 0.000 0.818 196 A HN 0.388 nan 8.150 nan 0.000 0.443 197 R N -0.466 119.846 120.500 -0.313 0.000 2.083 197 R HA -0.139 4.201 4.340 0.000 0.000 0.237 197 R C 2.297 178.461 176.300 -0.227 0.000 1.137 197 R CA 1.541 57.361 56.100 -0.467 0.000 0.951 197 R CB -0.376 29.503 30.300 -0.702 0.000 0.851 197 R HN 0.465 nan 8.270 nan 0.000 0.434 198 A N 0.530 123.236 122.820 -0.190 0.000 1.929 198 A HA -0.111 4.210 4.320 0.000 0.000 0.216 198 A C 2.193 179.701 177.584 -0.126 0.000 1.176 198 A CA 1.182 53.136 52.037 -0.138 0.000 0.628 198 A CB -0.328 18.595 19.000 -0.129 0.000 0.816 198 A HN 0.316 nan 8.150 nan 0.000 0.444 199 M N -0.635 118.877 119.600 -0.147 0.000 2.117 199 M HA -0.129 4.352 4.480 0.000 0.000 0.262 199 M C 1.890 178.110 176.300 -0.133 0.000 1.065 199 M CA 1.489 56.679 55.300 -0.184 0.000 1.114 199 M CB -0.261 32.192 32.600 -0.244 0.000 1.361 199 M HN 0.254 nan 8.290 nan 0.000 0.408 200 K N -0.168 120.188 120.400 -0.074 0.000 2.504 200 K HA 0.003 4.323 4.320 0.000 0.000 0.195 200 K C 1.668 178.264 176.600 -0.007 0.000 1.036 200 K CA 0.717 56.993 56.287 -0.018 0.000 0.984 200 K CB 0.012 32.540 32.500 0.048 0.000 0.788 200 K HN 0.428 nan 8.250 nan 0.000 0.488 201 M N -0.130 119.453 119.600 -0.029 0.000 2.388 201 M HA -0.020 4.460 4.480 0.000 0.000 0.265 201 M C 1.831 178.124 176.300 -0.011 0.000 1.088 201 M CA 1.146 56.436 55.300 -0.016 0.000 1.134 201 M CB 0.050 32.632 32.600 -0.030 0.000 1.384 201 M HN 0.095 nan 8.290 nan 0.000 0.447 202 I N -0.746 119.805 120.570 -0.031 0.000 2.339 202 I HA -0.095 4.076 4.170 0.000 0.000 0.245 202 I C 0.442 176.572 176.117 0.022 0.000 1.096 202 I CA 0.820 62.115 61.300 -0.008 0.000 1.408 202 I CB 0.199 38.167 38.000 -0.054 0.000 1.092 202 I HN 0.102 nan 8.210 nan 0.000 0.423 203 D N -0.109 120.282 120.400 -0.015 0.000 2.402 203 D HA 0.205 4.845 4.640 0.000 0.000 0.252 203 D C -2.121 174.185 176.300 0.009 0.000 1.294 203 D CA -1.883 52.121 54.000 0.007 0.000 0.948 203 D CB 1.727 42.530 40.800 0.006 0.000 1.202 203 D HN -0.144 nan 8.370 nan 0.000 0.561 204 P HA -0.043 nan 4.420 nan 0.000 0.229 204 P C 1.186 178.512 177.300 0.044 0.000 1.160 204 P CA 0.581 63.700 63.100 0.032 0.000 0.777 204 P CB 0.269 31.988 31.700 0.032 0.000 0.814 205 S N -0.542 115.189 115.700 0.053 0.000 2.522 205 S HA -0.007 4.463 4.470 0.000 0.000 0.227 205 S C 1.028 175.688 174.600 0.100 0.000 0.986 205 S CA -0.343 57.898 58.200 0.069 0.000 0.929 205 S CB -1.366 61.874 63.200 0.068 0.000 0.769 205 S HN 0.211 nan 8.310 nan 0.000 0.529 206 I N -0.461 120.176 120.570 0.111 0.000 2.882 206 I HA 0.475 4.645 4.170 0.000 0.000 0.286 206 I C -0.200 176.022 176.117 0.175 0.000 1.139 206 I CA -0.638 60.770 61.300 0.180 0.000 1.379 206 I CB 0.510 38.613 38.000 0.171 0.000 1.410 206 I HN 0.010 nan 8.210 nan 0.000 0.594 207 E N 4.392 124.746 120.200 0.256 0.000 2.195 207 E HA 0.647 4.997 4.350 0.000 0.000 0.271 207 E C -1.311 175.483 176.600 0.323 0.000 0.923 207 E CA -0.821 55.731 56.400 0.253 0.000 0.790 207 E CB 2.624 32.526 29.700 0.337 0.000 1.155 207 E HN 0.497 nan 8.360 nan 0.000 0.402 208 L N 1.996 123.373 121.223 0.258 0.000 2.365 208 L HA 0.492 4.832 4.340 0.000 0.000 0.273 208 L C -0.890 176.166 176.870 0.310 0.000 1.000 208 L CA -1.099 53.903 54.840 0.269 0.000 0.819 208 L CB 1.958 44.117 42.059 0.167 0.000 1.284 208 L HN 0.245 nan 8.230 nan 0.000 0.418 209 V N 2.238 122.346 119.914 0.324 0.000 2.370 209 V HA 0.604 4.725 4.120 0.000 0.000 0.283 209 V C 0.353 176.607 176.094 0.266 0.000 1.023 209 V CA -0.597 61.893 62.300 0.317 0.000 0.857 209 V CB 1.440 33.421 31.823 0.263 0.000 0.985 209 V HN 0.837 nan 8.190 nan 0.000 0.443 210 A N 3.929 126.899 122.820 0.249 0.000 2.331 210 A HA 0.484 4.805 4.320 0.000 0.000 0.283 210 A C 0.158 177.956 177.584 0.357 0.000 1.142 210 A CA -0.299 51.919 52.037 0.303 0.000 0.812 210 A CB 0.334 19.461 19.000 0.212 0.000 1.074 210 A HN 0.874 nan 8.150 nan 0.000 0.497 211 C N 2.675 122.267 119.300 0.486 0.000 2.632 211 C HA 0.515 4.975 4.460 0.000 0.000 0.415 211 C C 1.518 176.755 174.990 0.411 0.000 1.332 211 C CA 0.240 59.428 59.018 0.283 0.000 1.874 211 C CB -0.436 27.308 27.740 0.007 0.000 2.596 211 C HN 1.002 nan 8.230 nan 0.000 0.590 212 G N 2.858 111.759 108.800 0.169 0.000 2.510 212 G HA2 0.451 4.412 3.960 0.000 0.000 0.280 212 G HA3 0.451 4.412 3.960 0.000 0.000 0.280 212 G C -0.100 174.651 174.900 -0.248 0.000 1.386 212 G CA -0.282 44.924 45.100 0.177 0.000 1.047 212 G HN 0.753 nan 8.290 nan 0.000 0.527 213 S N -0.919 114.633 115.700 -0.245 0.000 2.584 213 S HA 0.173 4.643 4.470 0.000 0.000 0.270 213 S C 1.770 176.146 174.600 -0.374 0.000 1.346 213 S CA -0.162 57.767 58.200 -0.452 0.000 1.018 213 S CB 1.456 64.616 63.200 -0.068 0.000 0.899 213 S HN 0.547 nan 8.310 nan 0.000 0.542 214 S N 1.354 116.879 115.700 -0.292 0.000 2.359 214 S HA -0.047 4.424 4.470 0.000 0.000 0.224 214 S C 0.988 175.599 174.600 0.019 0.000 1.035 214 S CA 1.094 59.276 58.200 -0.029 0.000 1.018 214 S CB -0.213 63.145 63.200 0.264 0.000 0.876 214 S HN 0.911 nan 8.310 nan 0.000 0.448 215 S N 0.132 115.786 115.700 -0.077 0.000 2.638 215 S HA 0.449 4.920 4.470 0.000 0.000 0.274 215 S C 0.071 174.405 174.600 -0.443 0.000 1.157 215 S CA -0.959 57.107 58.200 -0.224 0.000 0.826 215 S CB 1.678 64.792 63.200 -0.143 0.000 1.139 215 S HN 0.282 nan 8.310 nan 0.000 0.474 216 K N -0.213 119.674 120.400 -0.856 0.000 2.439 216 K HA 0.057 4.377 4.320 0.000 0.000 0.197 216 K C 0.116 176.433 176.600 -0.472 0.000 1.041 216 K CA 1.049 56.627 56.287 -1.182 0.000 0.970 216 K CB -0.337 31.273 32.500 -1.483 0.000 0.773 216 K HN 0.492 nan 8.250 nan 0.000 0.479 217 D N 0.604 120.836 120.400 -0.280 0.000 2.347 217 D HA 0.013 4.653 4.640 0.000 0.000 0.213 217 D C 0.365 176.658 176.300 -0.012 0.000 0.985 217 D CA 0.392 54.331 54.000 -0.103 0.000 0.879 217 D CB 0.143 40.890 40.800 -0.089 0.000 0.919 217 D HN 0.194 nan 8.370 nan 0.000 0.526 218 M N 1.284 120.882 119.600 -0.003 0.000 2.252 218 M HA 0.037 4.517 4.480 0.000 0.000 0.348 218 M C -1.448 174.921 176.300 0.115 0.000 1.334 218 M CA -1.408 53.925 55.300 0.055 0.000 1.071 218 M CB 0.412 33.025 32.600 0.022 0.000 1.763 218 M HN -0.250 nan 8.290 nan 0.000 0.452 219 P HA -0.083 nan 4.420 nan 0.000 0.222 219 P C 1.047 178.431 177.300 0.141 0.000 1.147 219 P CA 1.206 64.372 63.100 0.111 0.000 0.790 219 P CB -0.103 31.645 31.700 0.081 0.000 0.780 220 T N -5.095 109.556 114.554 0.160 0.000 3.129 220 T HA 0.051 4.401 4.350 0.000 0.000 0.251 220 T C 0.289 175.146 174.700 0.261 0.000 1.117 220 T CA -0.343 61.880 62.100 0.205 0.000 1.034 220 T CB -0.962 68.059 68.868 0.254 0.000 0.968 220 T HN -0.072 nan 8.240 nan 0.000 0.526 221 F N 4.220 124.233 119.950 0.104 0.000 2.412 221 F HA 0.467 4.994 4.527 0.000 0.000 0.348 221 F C -2.035 173.833 175.800 0.113 0.000 1.102 221 F CA -2.476 55.596 58.000 0.120 0.000 1.196 221 F CB 1.529 40.578 39.000 0.081 0.000 1.144 221 F HN -0.105 nan 8.300 nan 0.000 0.541 222 P HA 0.083 nan 4.420 nan 0.000 0.257 222 P C -0.024 177.164 177.300 -0.186 0.000 1.737 222 P CA 0.164 62.748 63.100 -0.861 0.000 1.130 222 P CB 0.617 31.588 31.700 -1.214 0.000 1.572 223 Q N -1.068 118.732 119.800 0.001 0.000 2.339 223 Q HA -0.029 4.311 4.340 0.000 0.000 0.205 223 Q C 1.380 177.466 176.000 0.143 0.000 0.925 223 Q CA 0.120 55.959 55.803 0.061 0.000 0.898 223 Q CB -0.153 28.614 28.738 0.048 0.000 1.013 223 Q HN 0.222 nan 8.270 nan 0.000 0.504 224 W N 2.046 123.376 121.300 0.050 0.000 2.286 224 W HA -0.365 4.295 4.660 0.000 0.000 0.341 224 W C 1.304 177.883 176.519 0.099 0.000 1.359 224 W CA 2.638 60.038 57.345 0.091 0.000 1.269 224 W CB -0.359 29.164 29.460 0.105 0.000 1.123 224 W HN 0.249 nan 8.180 nan 0.000 0.467 225 E N -0.016 120.409 120.200 0.375 0.000 2.070 225 E HA -0.181 4.169 4.350 0.000 0.000 0.197 225 E C 2.341 179.015 176.600 0.123 0.000 1.004 225 E CA 2.308 58.859 56.400 0.252 0.000 0.805 225 E CB -1.007 28.803 29.700 0.183 0.000 0.744 225 E HN 0.308 nan 8.360 nan 0.000 0.451 226 A N 0.058 122.935 122.820 0.093 0.000 1.877 226 A HA -0.203 4.117 4.320 0.000 0.000 0.216 226 A C 2.409 180.017 177.584 0.040 0.000 1.186 226 A CA 2.140 54.237 52.037 0.101 0.000 0.620 226 A CB -1.066 18.021 19.000 0.145 0.000 0.822 226 A HN 0.285 nan 8.150 nan 0.000 0.443 227 T N -0.199 114.358 114.554 0.006 0.000 2.674 227 T HA -0.134 4.216 4.350 0.000 0.000 0.265 227 T C 1.910 176.610 174.700 -0.001 0.000 1.039 227 T CA 1.695 63.771 62.100 -0.040 0.000 1.150 227 T CB -0.553 68.298 68.868 -0.028 0.000 0.864 227 T HN 0.143 nan 8.240 nan 0.000 0.427 228 V N 1.573 121.455 119.914 -0.053 0.000 2.287 228 V HA -0.142 3.978 4.120 0.000 0.000 0.248 228 V C 2.506 178.633 176.094 0.056 0.000 1.053 228 V CA 1.581 63.864 62.300 -0.028 0.000 1.027 228 V CB -0.709 31.065 31.823 -0.083 0.000 0.646 228 V HN 0.434 nan 8.190 nan 0.000 0.447 229 L N -0.163 121.099 121.223 0.065 0.000 2.141 229 L HA -0.163 4.177 4.340 0.000 0.000 0.209 229 L C 2.325 179.273 176.870 0.130 0.000 1.094 229 L CA 1.574 56.480 54.840 0.110 0.000 0.763 229 L CB -0.605 41.538 42.059 0.139 0.000 0.908 229 L HN 0.375 nan 8.230 nan 0.000 0.437 230 D N -0.695 119.706 120.400 0.002 0.000 2.178 230 D HA -0.206 4.434 4.640 0.000 0.000 0.201 230 D C 1.958 178.162 176.300 -0.160 0.000 0.980 230 D CA 1.493 55.411 54.000 -0.138 0.000 0.842 230 D CB 0.104 40.742 40.800 -0.270 0.000 0.948 230 D HN 0.243 nan 8.370 nan 0.000 0.472 231 Y N -0.058 120.226 120.300 -0.026 0.000 2.201 231 Y HA 0.248 4.798 4.550 0.000 0.000 0.292 231 Y C 2.284 178.204 175.900 0.034 0.000 1.119 231 Y CA 1.195 59.278 58.100 -0.028 0.000 1.127 231 Y CB -0.307 38.097 38.460 -0.093 0.000 1.019 231 Y HN 0.003 nan 8.280 nan 0.000 0.514 232 A N -2.001 120.938 122.820 0.199 0.000 2.348 232 A HA 0.049 4.369 4.320 0.000 0.000 0.224 232 A C 1.488 179.169 177.584 0.162 0.000 1.227 232 A CA -0.314 51.831 52.037 0.181 0.000 0.885 232 A CB -0.985 18.053 19.000 0.063 0.000 0.933 232 A HN 0.513 nan 8.150 nan 0.000 0.506 233 Y N 1.549 121.851 120.300 0.005 0.000 2.062 233 Y HA -0.333 4.217 4.550 0.000 0.000 0.276 233 Y C 1.477 177.293 175.900 -0.140 0.000 1.189 233 Y CA 2.618 60.676 58.100 -0.070 0.000 1.130 233 Y CB 0.082 38.479 38.460 -0.105 0.000 0.959 233 Y HN 0.395 nan 8.280 nan 0.000 0.499 234 D N -1.912 118.454 120.400 -0.058 0.000 2.371 234 D HA -0.128 4.512 4.640 0.000 0.000 0.221 234 D C 0.852 176.773 176.300 -0.633 0.000 0.986 234 D CA 1.170 54.927 54.000 -0.405 0.000 0.899 234 D CB -0.184 40.215 40.800 -0.669 0.000 0.902 234 D HN 0.522 nan 8.370 nan 0.000 0.530 235 Y N -0.685 119.604 120.300 -0.018 0.000 2.432 235 Y HA 0.141 4.692 4.550 0.000 0.000 0.252 235 Y C 0.849 176.720 175.900 -0.049 0.000 1.097 235 Y CA -0.509 57.572 58.100 -0.032 0.000 1.250 235 Y CB 0.496 38.939 38.460 -0.028 0.000 1.245 235 Y HN -0.228 nan 8.280 nan 0.000 0.522 236 V N -2.775 117.149 119.914 0.017 0.000 2.994 236 V HA 0.547 4.668 4.120 0.000 0.000 0.318 236 V C -0.085 175.919 176.094 -0.150 0.000 1.085 236 V CA -0.581 61.704 62.300 -0.024 0.000 0.998 236 V CB 2.357 34.179 31.823 -0.002 0.000 1.063 236 V HN -0.005 nan 8.190 nan 0.000 0.447 237 D N -0.400 119.901 120.400 -0.166 0.000 2.469 237 D HA 0.216 4.856 4.640 0.000 0.000 0.240 237 D C -0.547 175.411 176.300 -0.571 0.000 1.087 237 D CA 0.952 54.704 54.000 -0.412 0.000 0.876 237 D CB 0.696 41.181 40.800 -0.525 0.000 1.160 237 D HN 0.659 nan 8.370 nan 0.000 0.497 238 Y N 0.091 120.422 120.300 0.051 0.000 2.512 238 Y HA 0.492 5.042 4.550 0.000 0.000 0.348 238 Y C -0.504 175.428 175.900 0.054 0.000 0.990 238 Y CA -1.204 56.938 58.100 0.070 0.000 1.033 238 Y CB 1.975 40.498 38.460 0.106 0.000 1.259 238 Y HN -0.294 nan 8.280 nan 0.000 0.461 239 I N 1.966 122.662 120.570 0.210 0.000 2.460 239 I HA 0.611 4.781 4.170 0.000 0.000 0.298 239 I C -0.262 175.934 176.117 0.133 0.000 0.989 239 I CA -0.289 61.107 61.300 0.160 0.000 1.173 239 I CB 1.414 39.480 38.000 0.110 0.000 1.338 239 I HN 0.653 nan 8.210 nan 0.000 0.456 240 S N 6.975 122.742 115.700 0.111 0.000 2.565 240 S HA 0.854 5.325 4.470 0.000 0.000 0.290 240 S C -0.897 173.654 174.600 -0.082 0.000 1.150 240 S CA -0.675 57.554 58.200 0.049 0.000 1.058 240 S CB 1.318 64.600 63.200 0.137 0.000 1.032 240 S HN 0.425 nan 8.310 nan 0.000 0.510 241 L N 2.291 123.379 121.223 -0.225 0.000 2.381 241 L HA 0.555 4.895 4.340 0.000 0.000 0.268 241 L C -0.289 176.465 176.870 -0.193 0.000 0.997 241 L CA -0.432 54.117 54.840 -0.484 0.000 0.818 241 L CB 1.852 43.083 42.059 -1.379 0.000 1.310 241 L HN 0.831 nan 8.230 nan 0.000 0.416 242 H N 1.730 120.719 119.070 -0.136 0.000 2.589 242 H HA 0.664 5.220 4.556 0.000 0.000 0.351 242 H C -1.189 174.177 175.328 0.063 0.000 1.074 242 H CA -0.875 55.175 56.048 0.004 0.000 1.203 242 H CB 2.635 32.416 29.762 0.032 0.000 1.558 242 H HN 0.402 nan 8.280 nan 0.000 0.522 243 Q N 2.767 122.662 119.800 0.160 0.000 2.268 243 Q HA 0.307 4.648 4.340 0.000 0.000 0.266 243 Q C -2.143 173.616 176.000 -0.401 0.000 1.006 243 Q CA -0.629 55.129 55.803 -0.074 0.000 0.824 243 Q CB 1.331 30.193 28.738 0.208 0.000 1.306 243 Q HN 0.512 nan 8.270 nan 0.000 0.424 244 Y N 2.218 122.435 120.300 -0.138 0.000 2.462 244 Y HA 0.661 5.211 4.550 0.000 0.000 0.346 244 Y C -1.018 174.708 175.900 -0.290 0.000 0.976 244 Y CA -0.715 57.351 58.100 -0.056 0.000 1.044 244 Y CB 1.681 40.239 38.460 0.164 0.000 1.230 244 Y HN 0.520 nan 8.280 nan 0.000 0.455 245 Y N 0.190 120.705 120.300 0.358 0.000 2.524 245 Y HA 0.805 5.355 4.550 0.000 0.000 0.344 245 Y C 0.409 176.490 175.900 0.302 0.000 1.012 245 Y CA -1.503 56.743 58.100 0.244 0.000 1.068 245 Y CB 2.437 40.977 38.460 0.134 0.000 1.249 245 Y HN 0.692 nan 8.280 nan 0.000 0.468 246 G N 0.543 109.544 108.800 0.335 0.000 2.660 246 G HA2 0.346 4.306 3.960 0.000 0.000 0.294 246 G HA3 0.346 4.306 3.960 0.000 0.000 0.294 246 G C -1.274 173.258 174.900 -0.614 0.000 1.369 246 G CA -0.860 44.078 45.100 -0.271 0.000 0.912 246 G HN 0.467 nan 8.290 nan 0.000 0.479 247 N N -0.405 117.199 118.700 -1.826 0.000 2.598 247 N HA 0.158 4.898 4.740 0.000 0.000 0.309 247 N C 1.238 176.407 175.510 -0.569 0.000 1.645 247 N CA -0.332 52.023 53.050 -1.158 0.000 0.936 247 N CB 0.534 38.066 38.487 -1.592 0.000 1.323 247 N HN 0.493 nan 8.380 nan 0.000 0.497 248 K N -0.136 120.062 120.400 -0.336 0.000 2.209 248 K HA -0.057 4.263 4.320 0.000 0.000 0.204 248 K C 0.899 177.482 176.600 -0.030 0.000 1.048 248 K CA 1.131 57.397 56.287 -0.034 0.000 0.940 248 K CB 0.261 32.766 32.500 0.007 0.000 0.729 248 K HN 0.424 nan 8.250 nan 0.000 0.451 249 E N 0.445 120.608 120.200 -0.062 0.000 2.268 249 E HA -0.124 4.227 4.350 0.000 0.000 0.195 249 E C 0.231 176.822 176.600 -0.014 0.000 0.995 249 E CA 0.118 56.504 56.400 -0.023 0.000 0.836 249 E CB -0.044 29.651 29.700 -0.008 0.000 0.763 249 E HN 0.198 nan 8.360 nan 0.000 0.491 250 N N 1.393 120.066 118.700 -0.045 0.000 2.780 250 N HA -0.151 4.589 4.740 0.000 0.000 0.248 250 N C -1.464 174.048 175.510 0.003 0.000 1.102 250 N CA 0.743 53.780 53.050 -0.020 0.000 0.697 250 N CB -0.996 37.502 38.487 0.019 0.000 1.028 250 N HN 0.160 nan 8.380 nan 0.000 0.554 251 D N -0.251 120.150 120.400 0.001 0.000 2.458 251 D HA 0.347 4.987 4.640 0.000 0.000 0.258 251 D C 1.051 177.407 176.300 0.093 0.000 1.134 251 D CA -0.204 53.828 54.000 0.053 0.000 0.915 251 D CB 0.470 41.310 40.800 0.067 0.000 1.028 251 D HN 0.121 nan 8.370 nan 0.000 0.508 252 T N 1.168 115.778 114.554 0.093 0.000 2.720 252 T HA -0.162 4.189 4.350 0.000 0.000 0.268 252 T C 1.882 176.670 174.700 0.147 0.000 1.037 252 T CA 1.581 63.773 62.100 0.152 0.000 1.144 252 T CB 0.085 69.025 68.868 0.120 0.000 0.864 252 T HN 0.487 nan 8.240 nan 0.000 0.444 253 A N 1.571 124.435 122.820 0.073 0.000 1.883 253 A HA -0.177 4.144 4.320 0.000 0.000 0.217 253 A C 2.142 179.786 177.584 0.099 0.000 1.186 253 A CA 2.136 54.201 52.037 0.047 0.000 0.624 253 A CB -0.897 18.114 19.000 0.018 0.000 0.822 253 A HN 0.492 nan 8.150 nan 0.000 0.444 254 D N -1.955 118.521 120.400 0.127 0.000 2.183 254 D HA -0.100 4.541 4.640 0.000 0.000 0.203 254 D C 1.562 177.924 176.300 0.103 0.000 0.969 254 D CA 0.927 55.016 54.000 0.149 0.000 0.842 254 D CB -0.189 40.721 40.800 0.185 0.000 0.957 254 D HN 0.340 nan 8.370 nan 0.000 0.484 255 F N 0.714 120.638 119.950 -0.043 0.000 2.134 255 F HA -0.012 4.515 4.527 0.000 0.000 0.299 255 F C 1.665 177.379 175.800 -0.143 0.000 1.097 255 F CA 1.182 59.126 58.000 -0.093 0.000 1.264 255 F CB -0.199 38.760 39.000 -0.067 0.000 1.001 255 F HN -0.016 nan 8.300 nan 0.000 0.479 256 L N -0.410 120.717 121.223 -0.159 0.000 2.478 256 L HA 0.031 4.372 4.340 0.000 0.000 0.223 256 L C 2.371 179.078 176.870 -0.271 0.000 1.140 256 L CA 0.676 55.361 54.840 -0.258 0.000 0.842 256 L CB -0.860 41.145 42.059 -0.090 0.000 0.953 256 L HN 0.199 nan 8.230 nan 0.000 0.452 257 A N -0.195 122.448 122.820 -0.295 0.000 2.208 257 A HA -0.065 4.256 4.320 0.000 0.000 0.209 257 A C 2.070 179.279 177.584 -0.625 0.000 1.161 257 A CA 0.554 52.325 52.037 -0.443 0.000 0.782 257 A CB -0.168 18.505 19.000 -0.545 0.000 0.816 257 A HN 0.263 nan 8.150 nan 0.000 0.477 258 K N 0.694 120.725 120.400 -0.614 0.000 2.504 258 K HA -0.065 4.255 4.320 0.000 0.000 0.195 258 K C 1.902 178.126 176.600 -0.626 0.000 1.036 258 K CA 1.060 56.927 56.287 -0.700 0.000 0.984 258 K CB -0.046 31.841 32.500 -1.022 0.000 0.788 258 K HN 0.649 nan 8.250 nan 0.000 0.488 259 S N 0.696 116.137 115.700 -0.431 0.000 2.481 259 S HA -0.106 4.364 4.470 0.000 0.000 0.231 259 S C 1.211 175.754 174.600 -0.096 0.000 0.996 259 S CA 0.962 59.035 58.200 -0.211 0.000 0.942 259 S CB -0.024 63.078 63.200 -0.163 0.000 0.768 259 S HN 0.150 nan 8.310 nan 0.000 0.520 260 D N 2.224 122.544 120.400 -0.135 0.000 2.144 260 D HA -0.027 4.613 4.640 0.000 0.000 0.200 260 D C 1.426 177.753 176.300 0.044 0.000 0.978 260 D CA 1.081 55.054 54.000 -0.046 0.000 0.833 260 D CB -0.391 40.359 40.800 -0.083 0.000 0.961 260 D HN 0.389 nan 8.370 nan 0.000 0.470 261 D N 0.035 120.464 120.400 0.048 0.000 2.178 261 D HA -0.096 4.545 4.640 0.000 0.000 0.202 261 D C 2.127 178.581 176.300 0.257 0.000 0.974 261 D CA 0.215 54.315 54.000 0.166 0.000 0.841 261 D CB -0.164 40.759 40.800 0.205 0.000 0.953 261 D HN 0.150 nan 8.370 nan 0.000 0.478 262 L N 1.130 122.516 121.223 0.271 0.000 2.056 262 L HA -0.150 4.190 4.340 0.000 0.000 0.207 262 L C 1.733 178.754 176.870 0.252 0.000 1.078 262 L CA 1.769 56.822 54.840 0.355 0.000 0.749 262 L CB -0.449 41.770 42.059 0.267 0.000 0.901 262 L HN -0.158 nan 8.230 nan 0.000 0.433 263 D N -0.996 119.499 120.400 0.158 0.000 2.097 263 D HA -0.220 4.420 4.640 0.000 0.000 0.195 263 D C 1.657 178.026 176.300 0.115 0.000 0.989 263 D CA 1.501 55.583 54.000 0.137 0.000 0.827 263 D CB 0.054 40.949 40.800 0.159 0.000 0.966 263 D HN 0.389 nan 8.370 nan 0.000 0.456 264 D N -0.608 119.889 120.400 0.160 0.000 2.117 264 D HA -0.162 4.478 4.640 0.000 0.000 0.197 264 D C 1.721 178.166 176.300 0.242 0.000 0.987 264 D CA 0.491 54.595 54.000 0.173 0.000 0.829 264 D CB -0.475 40.429 40.800 0.173 0.000 0.961 264 D HN 0.253 nan 8.370 nan 0.000 0.460 265 F N 1.538 121.552 119.950 0.106 0.000 2.102 265 F HA -0.127 4.400 4.527 0.000 0.000 0.298 265 F C 2.112 177.982 175.800 0.117 0.000 1.105 265 F CA 0.925 58.995 58.000 0.118 0.000 1.239 265 F CB -0.665 38.390 39.000 0.092 0.000 0.991 265 F HN -0.121 nan 8.300 nan 0.000 0.474 266 I N 0.205 120.722 120.570 -0.089 0.000 2.163 266 I HA -0.326 3.845 4.170 0.000 0.000 0.243 266 I C 2.626 178.620 176.117 -0.205 0.000 1.085 266 I CA 1.508 62.642 61.300 -0.277 0.000 1.347 266 I CB -0.489 37.278 38.000 -0.389 0.000 1.044 266 I HN 0.054 nan 8.210 nan 0.000 0.408 267 R N 0.101 120.527 120.500 -0.124 0.000 2.096 267 R HA -0.117 4.223 4.340 0.000 0.000 0.235 267 R C 2.502 178.821 176.300 0.032 0.000 1.127 267 R CA 1.578 57.664 56.100 -0.023 0.000 0.968 267 R CB -0.384 29.945 30.300 0.047 0.000 0.861 267 R HN 0.270 nan 8.270 nan 0.000 0.440 268 S N 0.253 116.008 115.700 0.091 0.000 2.368 268 S HA -0.098 4.372 4.470 0.000 0.000 0.225 268 S C 2.046 176.688 174.600 0.070 0.000 1.030 268 S CA 1.190 59.468 58.200 0.129 0.000 0.999 268 S CB -0.054 63.337 63.200 0.319 0.000 0.844 268 S HN 0.088 nan 8.310 nan 0.000 0.459 269 V N 1.817 121.760 119.914 0.050 0.000 2.379 269 V HA -0.098 4.022 4.120 0.000 0.000 0.245 269 V C 2.006 178.098 176.094 -0.003 0.000 1.044 269 V CA 1.289 63.591 62.300 0.004 0.000 1.036 269 V CB -0.609 31.153 31.823 -0.102 0.000 0.664 269 V HN 0.441 nan 8.190 nan 0.000 0.453 270 I N 0.661 121.223 120.570 -0.014 0.000 2.226 270 I HA -0.255 3.915 4.170 0.000 0.000 0.245 270 I C 2.690 178.826 176.117 0.031 0.000 1.100 270 I CA 1.565 62.870 61.300 0.009 0.000 1.374 270 I CB -0.600 37.410 38.000 0.017 0.000 1.057 270 I HN 0.290 nan 8.210 nan 0.000 0.413 271 A N 0.401 123.242 122.820 0.034 0.000 1.902 271 A HA -0.213 4.107 4.320 0.000 0.000 0.217 271 A C 2.383 180.008 177.584 0.069 0.000 1.181 271 A CA 2.500 54.563 52.037 0.044 0.000 0.623 271 A CB -1.125 17.893 19.000 0.028 0.000 0.818 271 A HN 0.404 nan 8.150 nan 0.000 0.443 272 T N -0.735 113.849 114.554 0.049 0.000 2.746 272 T HA -0.192 4.158 4.350 0.000 0.000 0.267 272 T C 1.917 176.704 174.700 0.145 0.000 1.039 272 T CA 1.557 63.710 62.100 0.088 0.000 1.142 272 T CB -0.717 68.159 68.868 0.014 0.000 0.866 272 T HN 0.582 nan 8.240 nan 0.000 0.444 273 C N 1.719 121.074 119.300 0.092 0.000 2.432 273 C HA -0.082 4.378 4.460 0.000 0.000 0.277 273 C C 2.623 177.674 174.990 0.102 0.000 1.249 273 C CA 0.488 59.561 59.018 0.092 0.000 1.725 273 C CB -0.981 26.777 27.740 0.030 0.000 2.028 273 C HN 0.553 nan 8.230 nan 0.000 0.477 274 D N -0.715 119.731 120.400 0.077 0.000 2.178 274 D HA -0.114 4.526 4.640 0.000 0.000 0.202 274 D C 1.671 178.008 176.300 0.061 0.000 0.974 274 D CA 1.063 55.097 54.000 0.056 0.000 0.841 274 D CB -0.517 40.312 40.800 0.049 0.000 0.953 274 D HN 0.682 nan 8.370 nan 0.000 0.478 275 Y N 1.520 121.809 120.300 -0.018 0.000 2.145 275 Y HA -0.174 4.377 4.550 0.000 0.000 0.286 275 Y C 1.962 177.826 175.900 -0.060 0.000 1.145 275 Y CA 1.240 59.318 58.100 -0.037 0.000 1.148 275 Y CB -0.269 38.170 38.460 -0.035 0.000 0.981 275 Y HN -0.148 nan 8.280 nan 0.000 0.507 276 I N 1.129 121.514 120.570 -0.308 0.000 2.315 276 I HA -0.246 3.924 4.170 0.000 0.000 0.248 276 I C 2.407 178.259 176.117 -0.442 0.000 1.117 276 I CA 1.480 62.529 61.300 -0.418 0.000 1.404 276 I CB -1.278 36.659 38.000 -0.105 0.000 1.071 276 I HN 0.321 nan 8.210 nan 0.000 0.419 277 K N 1.503 121.744 120.400 -0.264 0.000 2.044 277 K HA -0.204 4.116 4.320 0.000 0.000 0.210 277 K C 2.169 178.585 176.600 -0.307 0.000 1.049 277 K CA 1.884 57.983 56.287 -0.312 0.000 0.927 277 K CB 0.021 32.491 32.500 -0.050 0.000 0.713 277 K HN 0.252 nan 8.250 nan 0.000 0.443 278 A N 1.274 123.955 122.820 -0.232 0.000 1.930 278 A HA -0.170 4.150 4.320 0.000 0.000 0.217 278 A C 2.028 179.462 177.584 -0.250 0.000 1.175 278 A CA 1.669 53.591 52.037 -0.192 0.000 0.627 278 A CB -0.403 18.527 19.000 -0.116 0.000 0.815 278 A HN 0.385 nan 8.150 nan 0.000 0.443 279 K N -0.425 119.755 120.400 -0.367 0.000 2.097 279 K HA -0.124 4.197 4.320 0.000 0.000 0.206 279 K C 1.518 177.926 176.600 -0.320 0.000 1.049 279 K CA 1.339 57.407 56.287 -0.366 0.000 0.933 279 K CB 0.003 32.196 32.500 -0.510 0.000 0.717 279 K HN 0.193 nan 8.250 nan 0.000 0.442 280 K N 0.383 120.543 120.400 -0.401 0.000 2.361 280 K HA 0.026 4.346 4.320 0.000 0.000 0.196 280 K C 0.134 176.563 176.600 -0.286 0.000 1.039 280 K CA 0.286 56.338 56.287 -0.391 0.000 1.001 280 K CB 0.268 32.379 32.500 -0.647 0.000 0.795 280 K HN 0.085 nan 8.250 nan 0.000 0.495 281 R N 0.629 120.980 120.500 -0.250 0.000 3.416 281 R HA -0.131 4.210 4.340 0.000 0.000 0.263 281 R C -0.117 176.086 176.300 -0.161 0.000 1.053 281 R CA 0.655 56.651 56.100 -0.172 0.000 0.705 281 R CB -2.557 27.666 30.300 -0.128 0.000 1.124 281 R HN 0.075 nan 8.270 nan 0.000 0.444 282 S N -0.561 115.014 115.700 -0.209 0.000 2.585 282 S HA 0.356 4.827 4.470 0.000 0.000 0.277 282 S C 1.024 175.585 174.600 -0.066 0.000 1.241 282 S CA -0.795 57.321 58.200 -0.141 0.000 1.041 282 S CB 1.024 64.116 63.200 -0.180 0.000 0.987 282 S HN 0.341 nan 8.310 nan 0.000 0.512 283 K N 1.589 121.972 120.400 -0.029 0.000 2.393 283 K HA 0.138 4.458 4.320 0.000 0.000 0.193 283 K C 0.417 177.020 176.600 0.005 0.000 1.026 283 K CA 0.173 56.451 56.287 -0.014 0.000 1.064 283 K CB 0.169 32.661 32.500 -0.014 0.000 0.833 283 K HN 0.403 nan 8.250 nan 0.000 0.521 284 K N 1.969 122.390 120.400 0.034 0.000 2.205 284 K HA 0.047 4.367 4.320 0.000 0.000 0.279 284 K C -0.953 175.645 176.600 -0.004 0.000 1.027 284 K CA -0.354 55.945 56.287 0.021 0.000 0.932 284 K CB 0.799 33.317 32.500 0.030 0.000 1.032 284 K HN -0.126 nan 8.250 nan 0.000 0.466 285 D N 4.115 124.415 120.400 -0.168 0.000 2.198 285 D HA 0.182 4.823 4.640 0.000 0.000 0.245 285 D C 0.159 176.092 176.300 -0.612 0.000 1.079 285 D CA -0.347 53.441 54.000 -0.354 0.000 0.854 285 D CB 1.000 41.503 40.800 -0.496 0.000 1.148 285 D HN 0.357 nan 8.370 nan 0.000 0.456 286 I N 2.923 123.211 120.570 -0.469 0.000 2.496 286 I HA 0.053 4.223 4.170 0.000 0.000 0.285 286 I C 0.233 176.093 176.117 -0.429 0.000 1.080 286 I CA -0.131 60.894 61.300 -0.458 0.000 1.404 286 I CB -0.378 37.409 38.000 -0.356 0.000 1.403 286 I HN 0.206 nan 8.210 nan 0.000 0.539 287 Y N 5.600 125.864 120.300 -0.062 0.000 2.432 287 Y HA 0.438 4.988 4.550 0.000 0.000 0.322 287 Y C 0.089 176.133 175.900 0.240 0.000 1.246 287 Y CA -0.893 57.273 58.100 0.111 0.000 1.268 287 Y CB 0.898 39.471 38.460 0.188 0.000 1.276 287 Y HN 0.262 nan 8.280 nan 0.000 0.499 288 L N 1.245 122.694 121.223 0.377 0.000 2.275 288 L HA 0.372 4.713 4.340 0.000 0.000 0.288 288 L C 0.036 177.015 176.870 0.183 0.000 1.046 288 L CA -0.059 54.910 54.840 0.215 0.000 0.805 288 L CB 1.521 43.643 42.059 0.105 0.000 1.193 288 L HN 0.552 nan 8.230 nan 0.000 0.426 289 S N 3.608 119.372 115.700 0.107 0.000 2.528 289 S HA 0.360 4.830 4.470 0.000 0.000 0.303 289 S C -0.327 174.317 174.600 0.074 0.000 1.123 289 S CA -0.470 57.734 58.200 0.007 0.000 1.138 289 S CB -0.210 62.933 63.200 -0.095 0.000 0.984 289 S HN 0.348 nan 8.310 nan 0.000 0.474 290 F N 4.739 124.709 119.950 0.032 0.000 2.659 290 F HA 0.217 4.744 4.527 0.000 0.000 0.360 290 F C 0.869 176.759 175.800 0.151 0.000 1.218 290 F CA -1.186 56.869 58.000 0.091 0.000 1.317 290 F CB -0.001 39.019 39.000 0.032 0.000 1.697 290 F HN 0.655 nan 8.300 nan 0.000 0.637 291 D N -0.342 120.190 120.400 0.220 0.000 2.324 291 D HA -0.030 4.610 4.640 0.000 0.000 0.235 291 D C -0.207 176.028 176.300 -0.108 0.000 1.095 291 D CA 0.366 54.403 54.000 0.061 0.000 0.871 291 D CB -0.243 40.529 40.800 -0.046 0.000 0.906 291 D HN 0.428 nan 8.370 nan 0.000 0.522 292 E N 0.486 120.701 120.200 0.026 0.000 2.404 292 E HA 0.239 4.590 4.350 0.000 0.000 0.298 292 E C -1.418 175.262 176.600 0.133 0.000 0.908 292 E CA -0.815 55.520 56.400 -0.109 0.000 0.808 292 E CB 1.359 30.730 29.700 -0.549 0.000 1.380 292 E HN 0.340 nan 8.360 nan 0.000 0.392 293 W N 3.337 124.612 121.300 -0.042 0.000 3.372 293 W HA 0.734 5.394 4.660 0.000 0.000 0.315 293 W C -1.403 175.109 176.519 -0.011 0.000 1.223 293 W CA -0.597 56.679 57.345 -0.114 0.000 1.202 293 W CB 1.343 30.699 29.460 -0.173 0.000 1.367 293 W HN 0.431 nan 8.180 nan 0.000 0.531 294 N N 0.382 119.195 118.700 0.188 0.000 4.016 294 N HA 0.202 4.942 4.740 0.000 0.000 0.227 294 N C -2.123 173.664 175.510 0.463 0.000 1.337 294 N CA -0.487 52.684 53.050 0.201 0.000 0.817 294 N CB 1.828 40.364 38.487 0.082 0.000 1.469 294 N HN 0.267 nan 8.380 nan 0.000 0.448 295 V N 1.553 121.717 119.914 0.417 0.000 2.583 295 V HA 0.521 4.641 4.120 0.000 0.000 0.287 295 V C -0.633 175.907 176.094 0.744 0.000 1.051 295 V CA 0.060 62.721 62.300 0.602 0.000 1.010 295 V CB 0.838 33.024 31.823 0.605 0.000 0.988 295 V HN 0.635 nan 8.190 nan 0.000 0.478 296 W N 8.553 130.119 121.300 0.444 0.000 3.097 296 W HA 0.537 5.197 4.660 0.000 0.000 0.325 296 W C -0.945 175.708 176.519 0.223 0.000 1.056 296 W CA -1.500 55.968 57.345 0.206 0.000 1.254 296 W CB 1.052 30.491 29.460 -0.036 0.000 1.202 296 W HN 0.671 nan 8.180 nan 0.000 0.400 297 Y N 1.266 121.634 120.300 0.113 0.000 2.537 297 Y HA 0.239 4.790 4.550 0.000 0.000 0.302 297 Y C 1.483 177.379 175.900 -0.006 0.000 0.959 297 Y CA 0.600 58.650 58.100 -0.084 0.000 0.971 297 Y CB -0.346 38.045 38.460 -0.115 0.000 1.416 297 Y HN 0.305 nan 8.280 nan 0.000 0.585 298 H N 1.490 120.228 119.070 -0.553 0.000 2.319 298 H HA -0.081 4.476 4.556 0.000 0.000 0.299 298 H C 1.768 176.974 175.328 -0.204 0.000 1.092 298 H CA 2.065 57.813 56.048 -0.500 0.000 1.302 298 H CB 0.160 29.596 29.762 -0.544 0.000 1.373 298 H HN 0.460 nan 8.280 nan 0.000 0.497 299 S N 0.363 116.074 115.700 0.019 0.000 2.671 299 S HA 0.006 4.476 4.470 0.000 0.000 0.220 299 S C 1.367 175.998 174.600 0.051 0.000 0.951 299 S CA -0.191 58.016 58.200 0.013 0.000 0.932 299 S CB 0.031 63.217 63.200 -0.024 0.000 0.777 299 S HN 0.296 nan 8.310 nan 0.000 0.508 300 N N 3.739 122.472 118.700 0.055 0.000 2.018 300 N HA -0.103 4.638 4.740 0.000 0.000 0.196 300 N C 1.299 176.817 175.510 0.013 0.000 1.043 300 N CA 1.721 54.789 53.050 0.030 0.000 0.856 300 N CB -0.739 37.736 38.487 -0.021 0.000 1.042 300 N HN 0.445 nan 8.380 nan 0.000 0.423 301 N N 0.855 119.558 118.700 0.004 0.000 2.120 301 N HA -0.144 4.597 4.740 0.000 0.000 0.188 301 N C 1.635 177.142 175.510 -0.005 0.000 1.024 301 N CA 0.771 53.819 53.050 -0.003 0.000 0.852 301 N CB -0.442 38.042 38.487 -0.005 0.000 1.003 301 N HN 0.348 nan 8.380 nan 0.000 0.424 302 E N 1.110 121.305 120.200 -0.008 0.000 2.110 302 E HA -0.134 4.216 4.350 0.000 0.000 0.193 302 E C 0.891 177.486 176.600 -0.010 0.000 0.988 302 E CA 1.230 57.620 56.400 -0.015 0.000 0.804 302 E CB -0.226 29.458 29.700 -0.027 0.000 0.745 302 E HN 0.210 nan 8.360 nan 0.000 0.458 303 D N -0.286 120.118 120.400 0.006 0.000 2.178 303 D HA -0.085 4.555 4.640 0.000 0.000 0.202 303 D C 1.670 177.982 176.300 0.020 0.000 0.974 303 D CA 1.388 55.400 54.000 0.021 0.000 0.841 303 D CB -0.305 40.536 40.800 0.068 0.000 0.953 303 D HN 0.334 nan 8.370 nan 0.000 0.478 304 A N 0.893 123.719 122.820 0.010 0.000 1.929 304 A HA -0.159 4.161 4.320 0.000 0.000 0.216 304 A C 2.027 179.606 177.584 -0.008 0.000 1.176 304 A CA 0.976 53.014 52.037 0.000 0.000 0.628 304 A CB -0.359 18.638 19.000 -0.006 0.000 0.816 304 A HN 0.084 nan 8.150 nan 0.000 0.444 305 N N 0.531 119.225 118.700 -0.010 0.000 2.036 305 N HA -0.161 4.579 4.740 0.000 0.000 0.195 305 N C 1.514 177.013 175.510 -0.018 0.000 1.037 305 N CA 1.855 54.897 53.050 -0.014 0.000 0.855 305 N CB -0.497 37.981 38.487 -0.015 0.000 1.033 305 N HN 0.558 nan 8.380 nan 0.000 0.423 306 I N 0.738 121.297 120.570 -0.019 0.000 3.010 306 I HA -0.125 4.046 4.170 0.000 0.000 0.271 306 I C 0.497 176.590 176.117 -0.040 0.000 1.293 306 I CA 0.389 61.674 61.300 -0.026 0.000 1.452 306 I CB -0.261 37.724 38.000 -0.026 0.000 1.082 306 I HN 0.201 nan 8.210 nan 0.000 0.484 307 M N -1.636 117.940 119.600 -0.040 0.000 2.333 307 M HA 0.433 4.913 4.480 0.000 0.000 0.286 307 M C -0.429 175.839 176.300 -0.054 0.000 1.113 307 M CA -0.783 54.475 55.300 -0.070 0.000 0.959 307 M CB 1.031 33.579 32.600 -0.088 0.000 1.776 307 M HN -0.183 nan 8.290 nan 0.000 0.492 308 Q N 1.326 121.092 119.800 -0.057 0.000 2.264 308 Q HA 0.445 4.785 4.340 0.000 0.000 0.296 308 Q C 0.306 176.286 176.000 -0.033 0.000 1.103 308 Q CA 1.061 56.832 55.803 -0.053 0.000 0.967 308 Q CB -0.964 27.754 28.738 -0.033 0.000 1.090 308 Q HN 1.398 nan 8.270 nan 0.000 0.379 309 N N 0.861 119.539 118.700 -0.036 0.000 1.844 309 N HA 0.247 4.987 4.740 0.000 0.000 0.232 309 N C 0.100 175.600 175.510 -0.016 0.000 1.452 309 N CA 0.593 53.631 53.050 -0.020 0.000 0.701 309 N CB 0.375 nan 38.487 nan 0.000 1.038 309 N HN 0.687 nan 8.380 nan 0.000 0.573 310 E N 0.254 120.436 120.200 -0.030 0.000 2.287 310 E HA 0.152 4.503 4.350 0.000 0.000 0.238 310 E C -3.223 173.341 176.600 -0.060 0.000 1.113 310 E CA -0.534 55.853 56.400 -0.020 0.000 0.578 310 E CB 1.079 30.771 29.700 -0.012 0.000 1.006 310 E HN 0.460 nan 8.360 nan 0.000 0.433 311 P HA 0.181 nan 4.420 nan 0.000 0.276 311 P C -0.508 176.742 177.300 -0.083 0.000 1.244 311 P CA 0.226 63.120 63.100 -0.342 0.000 0.801 311 P CB 0.203 31.485 31.700 -0.697 0.000 1.006 312 W N -1.668 119.662 121.300 0.050 0.000 2.279 312 W HA -0.216 4.445 4.660 0.000 0.000 0.275 312 W C 0.314 176.851 176.519 0.030 0.000 1.083 312 W CA -0.435 56.938 57.345 0.045 0.000 0.504 312 W CB -2.101 27.381 29.460 0.037 0.000 2.112 312 W HN 0.347 nan 8.180 nan 0.000 1.261 313 R N 0.891 121.498 120.500 0.179 0.000 2.457 313 R HA 0.011 4.351 4.340 0.000 0.000 0.274 313 R C 0.412 176.773 176.300 0.103 0.000 0.935 313 R CA 0.559 56.719 56.100 0.100 0.000 1.115 313 R CB 0.110 30.435 30.300 0.043 0.000 0.860 313 R HN 0.184 nan 8.270 nan 0.000 0.426 314 I N 1.963 122.567 120.570 0.056 0.000 2.353 314 I HA 0.131 4.302 4.170 0.000 0.000 0.293 314 I C 0.670 176.793 176.117 0.010 0.000 0.992 314 I CA 0.010 61.321 61.300 0.018 0.000 1.268 314 I CB 1.489 39.465 38.000 -0.041 0.000 1.387 314 I HN 0.885 nan 8.210 nan 0.000 0.478 315 A N 6.409 129.244 122.820 0.025 0.000 2.362 315 A HA -0.125 4.195 4.320 0.000 0.000 0.290 315 A C -2.317 175.262 177.584 -0.009 0.000 1.441 315 A CA -0.392 51.662 52.037 0.028 0.000 0.743 315 A CB -1.896 17.147 19.000 0.072 0.000 1.125 315 A HN 0.477 nan 8.150 nan 0.000 0.378 316 P HA 0.314 nan 4.420 nan 0.000 0.274 316 P C -2.648 174.609 177.300 -0.072 0.000 1.231 316 P CA -1.695 61.384 63.100 -0.035 0.000 0.790 316 P CB 0.084 31.768 31.700 -0.027 0.000 0.951 317 P HA 0.158 nan 4.420 nan 0.000 0.235 317 P C -0.280 176.947 177.300 -0.121 0.000 1.765 317 P CA 0.300 63.343 63.100 -0.095 0.000 1.034 317 P CB -0.240 31.418 31.700 -0.069 0.000 1.984 318 L N 2.225 123.346 121.223 -0.169 0.000 2.357 318 L HA 0.232 4.573 4.340 0.000 0.000 0.273 318 L C 1.132 177.827 176.870 -0.292 0.000 1.080 318 L CA -0.957 53.759 54.840 -0.206 0.000 0.803 318 L CB 0.481 42.388 42.059 -0.252 0.000 1.174 318 L HN 0.010 nan 8.230 nan 0.000 0.443 319 L N 1.662 122.729 121.223 -0.260 0.000 3.843 319 L HA -0.229 4.112 4.340 0.000 0.000 0.411 319 L C 0.260 176.928 176.870 -0.337 0.000 1.205 319 L CA 0.851 55.479 54.840 -0.354 0.000 0.945 319 L CB -1.641 40.021 42.059 -0.662 0.000 1.929 319 L HN 0.634 nan 8.230 nan 0.000 0.934 320 E N 0.105 120.166 120.200 -0.232 0.000 2.110 320 E HA 0.143 4.494 4.350 0.000 0.000 0.300 320 E C 0.095 176.569 176.600 -0.211 0.000 1.278 320 E CA -0.472 55.798 56.400 -0.216 0.000 1.365 320 E CB -0.041 29.566 29.700 -0.157 0.000 1.283 320 E HN 0.300 nan 8.360 nan 0.000 0.490 321 D N 1.685 121.906 120.400 -0.298 0.000 2.425 321 D HA 0.032 4.672 4.640 0.000 0.000 0.247 321 D C -0.058 175.959 176.300 -0.470 0.000 1.147 321 D CA 0.206 53.966 54.000 -0.399 0.000 0.879 321 D CB 0.715 41.123 40.800 -0.654 0.000 1.179 321 D HN 0.250 nan 8.370 nan 0.000 0.456 322 I N 3.904 124.299 120.570 -0.291 0.000 2.306 322 I HA 0.126 4.296 4.170 0.000 0.000 0.288 322 I C -0.232 175.817 176.117 -0.113 0.000 1.036 322 I CA -0.647 60.561 61.300 -0.152 0.000 1.221 322 I CB -0.402 37.552 38.000 -0.077 0.000 1.385 322 I HN 0.214 nan 8.210 nan 0.000 0.472 323 Y N 4.405 124.818 120.300 0.189 0.000 2.359 323 Y HA 0.210 4.760 4.550 0.000 0.000 0.330 323 Y C 1.643 177.678 175.900 0.224 0.000 1.143 323 Y CA -0.175 58.075 58.100 0.251 0.000 1.318 323 Y CB 0.783 39.355 38.460 0.186 0.000 1.234 323 Y HN 0.600 nan 8.280 nan 0.000 0.522 324 T N -0.834 113.995 114.554 0.457 0.000 2.849 324 T HA 0.147 4.497 4.350 0.000 0.000 0.276 324 T C 0.773 175.684 174.700 0.352 0.000 0.971 324 T CA -0.535 61.761 62.100 0.326 0.000 0.949 324 T CB 0.529 69.576 68.868 0.299 0.000 1.093 324 T HN 0.555 nan 8.240 nan 0.000 0.545 325 F N 1.703 121.753 119.950 0.167 0.000 2.146 325 F HA -0.006 4.522 4.527 0.000 0.000 0.298 325 F C 2.446 178.376 175.800 0.218 0.000 1.096 325 F CA 1.793 59.892 58.000 0.165 0.000 1.275 325 F CB -0.592 38.474 39.000 0.111 0.000 1.008 325 F HN 0.866 nan 8.300 nan 0.000 0.480 326 E N -0.653 119.585 120.200 0.064 0.000 2.153 326 E HA -0.224 4.127 4.350 0.000 0.000 0.194 326 E C 1.502 178.238 176.600 0.227 0.000 0.988 326 E CA 1.480 57.911 56.400 0.051 0.000 0.811 326 E CB -0.698 29.146 29.700 0.240 0.000 0.746 326 E HN 0.357 nan 8.360 nan 0.000 0.466 327 D N 1.636 122.246 120.400 0.350 0.000 2.117 327 D HA -0.118 4.522 4.640 0.000 0.000 0.197 327 D C 2.069 178.458 176.300 0.148 0.000 0.987 327 D CA 1.721 55.971 54.000 0.417 0.000 0.829 327 D CB -0.360 40.759 40.800 0.531 0.000 0.961 327 D HN 0.363 nan 8.370 nan 0.000 0.460 328 A N 0.651 123.501 122.820 0.050 0.000 1.972 328 A HA -0.111 4.210 4.320 0.000 0.000 0.219 328 A C 2.384 179.908 177.584 -0.100 0.000 1.169 328 A CA 0.825 52.839 52.037 -0.039 0.000 0.635 328 A CB -0.685 18.328 19.000 0.022 0.000 0.810 328 A HN 0.198 nan 8.150 nan 0.000 0.446 329 L N -1.318 119.798 121.223 -0.179 0.000 2.056 329 L HA -0.143 4.197 4.340 0.000 0.000 0.207 329 L C 2.535 179.374 176.870 -0.052 0.000 1.078 329 L CA 1.086 55.849 54.840 -0.128 0.000 0.749 329 L CB -0.475 41.444 42.059 -0.232 0.000 0.901 329 L HN 0.448 nan 8.230 nan 0.000 0.433 330 L N -0.638 120.531 121.223 -0.091 0.000 2.056 330 L HA -0.123 4.217 4.340 0.000 0.000 0.207 330 L C 2.370 179.225 176.870 -0.024 0.000 1.078 330 L CA 1.459 56.202 54.840 -0.163 0.000 0.749 330 L CB -0.307 41.495 42.059 -0.429 0.000 0.901 330 L HN -0.099 nan 8.230 nan 0.000 0.433 331 V N 0.152 120.098 119.914 0.053 0.000 2.332 331 V HA -0.267 3.853 4.120 0.000 0.000 0.248 331 V C 2.598 178.756 176.094 0.107 0.000 1.055 331 V CA 1.895 64.300 62.300 0.176 0.000 1.038 331 V CB -1.612 30.282 31.823 0.118 0.000 0.651 331 V HN 0.645 nan 8.190 nan 0.000 0.450 332 G N -0.477 108.337 108.800 0.024 0.000 2.418 332 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 332 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 332 G C 1.599 176.647 174.900 0.246 0.000 1.158 332 G CA 0.996 46.168 45.100 0.121 0.000 0.771 332 G HN 0.471 nan 8.290 nan 0.000 0.545 333 L N -0.240 121.055 121.223 0.120 0.000 2.046 333 L HA -0.034 4.306 4.340 0.000 0.000 0.208 333 L C 3.095 179.953 176.870 -0.021 0.000 1.077 333 L CA 1.024 55.891 54.840 0.045 0.000 0.747 333 L CB -0.262 41.771 42.059 -0.042 0.000 0.896 333 L HN 0.228 nan 8.230 nan 0.000 0.432 334 M N -0.923 118.635 119.600 -0.070 0.000 2.117 334 M HA -0.221 4.259 4.480 0.000 0.000 0.262 334 M C 2.269 178.341 176.300 -0.379 0.000 1.065 334 M CA 1.725 56.893 55.300 -0.220 0.000 1.114 334 M CB -0.339 32.136 32.600 -0.209 0.000 1.361 334 M HN 0.210 nan 8.290 nan 0.000 0.408 335 L N -0.097 120.966 121.223 -0.267 0.000 2.046 335 L HA -0.207 4.133 4.340 0.000 0.000 0.208 335 L C 2.322 179.188 176.870 -0.007 0.000 1.077 335 L CA 1.183 55.913 54.840 -0.183 0.000 0.747 335 L CB -0.494 41.589 42.059 0.041 0.000 0.896 335 L HN 0.274 nan 8.230 nan 0.000 0.432 336 I N -0.703 119.926 120.570 0.098 0.000 2.163 336 I HA -0.309 3.862 4.170 0.000 0.000 0.243 336 I C 2.465 178.581 176.117 -0.001 0.000 1.085 336 I CA 1.654 63.017 61.300 0.104 0.000 1.347 336 I CB -0.436 37.637 38.000 0.122 0.000 1.044 336 I HN 0.271 nan 8.210 nan 0.000 0.408 337 T N 1.222 115.753 114.554 -0.039 0.000 2.746 337 T HA -0.138 4.212 4.350 0.000 0.000 0.267 337 T C 1.941 176.642 174.700 0.002 0.000 1.039 337 T CA 1.224 63.316 62.100 -0.013 0.000 1.142 337 T CB -0.368 68.486 68.868 -0.023 0.000 0.866 337 T HN 0.234 nan 8.240 nan 0.000 0.444 338 L N 0.087 121.215 121.223 -0.158 0.000 2.042 338 L HA -0.113 4.228 4.340 0.000 0.000 0.210 338 L C 2.704 179.517 176.870 -0.094 0.000 1.076 338 L CA 1.417 56.141 54.840 -0.193 0.000 0.749 338 L CB -0.544 41.256 42.059 -0.431 0.000 0.893 338 L HN 0.298 nan 8.230 nan 0.000 0.432 339 M N -0.701 118.846 119.600 -0.088 0.000 2.159 339 M HA -0.201 4.279 4.480 0.000 0.000 0.263 339 M C 2.203 178.454 176.300 -0.083 0.000 1.063 339 M CA 1.638 56.897 55.300 -0.069 0.000 1.110 339 M CB -0.207 32.378 32.600 -0.024 0.000 1.374 339 M HN 0.080 nan 8.290 nan 0.000 0.411 340 K N -0.674 119.659 120.400 -0.111 0.000 2.209 340 K HA -0.124 4.196 4.320 0.000 0.000 0.204 340 K C 0.758 177.150 176.600 -0.347 0.000 1.048 340 K CA 0.816 56.959 56.287 -0.241 0.000 0.940 340 K CB -0.122 32.184 32.500 -0.323 0.000 0.729 340 K HN 0.495 nan 8.250 nan 0.000 0.451 341 H N -0.969 118.083 119.070 -0.030 0.000 2.472 341 H HA 0.249 4.805 4.556 0.000 0.000 0.287 341 H C 0.925 176.254 175.328 0.003 0.000 1.112 341 H CA -0.029 56.017 56.048 -0.002 0.000 1.021 341 H CB 0.647 30.415 29.762 0.010 0.000 1.635 341 H HN 0.142 nan 8.280 nan 0.000 0.559 342 A N 1.075 123.918 122.820 0.039 0.000 2.172 342 A HA -0.148 4.172 4.320 0.000 0.000 0.216 342 A C 2.012 179.624 177.584 0.046 0.000 1.154 342 A CA 1.186 53.231 52.037 0.013 0.000 0.701 342 A CB -0.083 18.896 19.000 -0.035 0.000 0.789 342 A HN 0.433 nan 8.150 nan 0.000 0.465 343 D N -0.818 119.630 120.400 0.081 0.000 2.224 343 D HA -0.131 4.510 4.640 0.000 0.000 0.205 343 D C 1.686 178.117 176.300 0.218 0.000 0.965 343 D CA 0.807 54.879 54.000 0.120 0.000 0.852 343 D CB -0.202 40.663 40.800 0.109 0.000 0.947 343 D HN 0.313 nan 8.370 nan 0.000 0.494 344 R N -0.075 120.562 120.500 0.230 0.000 2.225 344 R HA 0.348 4.688 4.340 0.000 0.000 0.194 344 R C 0.798 177.280 176.300 0.303 0.000 0.949 344 R CA -0.175 56.117 56.100 0.319 0.000 1.088 344 R CB 0.359 30.779 30.300 0.199 0.000 1.106 344 R HN 0.227 nan 8.270 nan 0.000 0.566 345 I N 2.899 123.582 120.570 0.189 0.000 2.363 345 I HA 0.060 4.230 4.170 0.000 0.000 0.292 345 I C 1.054 177.211 176.117 0.068 0.000 1.075 345 I CA 0.170 61.552 61.300 0.137 0.000 1.333 345 I CB 0.744 38.804 38.000 0.101 0.000 1.415 345 I HN -0.230 nan 8.210 nan 0.000 0.502 346 K N 6.117 126.558 120.400 0.067 0.000 2.399 346 K HA 0.440 4.760 4.320 0.000 0.000 0.196 346 K C 0.186 176.732 176.600 -0.090 0.000 1.103 346 K CA 0.480 56.756 56.287 -0.019 0.000 0.986 346 K CB 1.046 33.552 32.500 0.011 0.000 0.952 346 K HN 0.474 nan 8.250 nan 0.000 0.541 347 I N 0.615 121.114 120.570 -0.119 0.000 2.582 347 I HA 0.460 4.630 4.170 0.000 0.000 0.292 347 I C -1.034 175.082 176.117 -0.001 0.000 1.066 347 I CA -1.102 60.122 61.300 -0.126 0.000 1.053 347 I CB 2.301 40.133 38.000 -0.280 0.000 1.241 347 I HN -0.175 nan 8.210 nan 0.000 0.421 348 A N 4.272 127.132 122.820 0.067 0.000 2.520 348 A HA 0.792 5.112 4.320 0.000 0.000 0.298 348 A C -1.531 176.257 177.584 0.339 0.000 1.051 348 A CA -0.434 51.746 52.037 0.238 0.000 0.690 348 A CB 1.637 20.730 19.000 0.155 0.000 1.281 348 A HN 0.738 nan 8.150 nan 0.000 0.402 349 C N 1.993 121.542 119.300 0.415 0.000 2.346 349 C HA 0.555 5.015 4.460 0.000 0.000 0.326 349 C C -0.064 174.908 174.990 -0.029 0.000 1.224 349 C CA -0.523 58.639 59.018 0.240 0.000 1.408 349 C CB 0.320 28.131 27.740 0.118 0.000 2.089 349 C HN 0.905 nan 8.230 nan 0.000 0.456 350 L N 3.913 124.989 121.223 -0.245 0.000 2.477 350 L HA 0.488 4.828 4.340 0.000 0.000 0.272 350 L C 0.473 177.098 176.870 -0.408 0.000 1.157 350 L CA 0.574 54.899 54.840 -0.858 0.000 0.889 350 L CB 0.313 41.906 42.059 -0.776 0.000 1.158 350 L HN 0.814 nan 8.230 nan 0.000 0.473 351 A N 6.370 128.998 122.820 -0.320 0.000 2.253 351 A HA 0.633 4.953 4.320 0.000 0.000 0.316 351 A C -0.228 177.267 177.584 -0.149 0.000 1.327 351 A CA -0.482 51.545 52.037 -0.016 0.000 0.917 351 A CB 0.337 19.517 19.000 0.300 0.000 1.162 351 A HN 0.865 nan 8.150 nan 0.000 0.535 352 Q N 0.942 120.580 119.800 -0.269 0.000 3.156 352 Q HA 0.394 4.734 4.340 0.000 0.000 0.301 352 Q C 0.258 176.060 176.000 -0.330 0.000 1.026 352 Q CA -1.028 54.577 55.803 -0.331 0.000 0.827 352 Q CB 0.709 29.125 28.738 -0.536 0.000 1.490 352 Q HN 0.541 nan 8.270 nan 0.000 0.492 353 L N 0.162 121.200 121.223 -0.308 0.000 2.179 353 L HA 0.195 4.536 4.340 0.000 0.000 0.208 353 L C -0.128 176.592 176.870 -0.251 0.000 1.096 353 L CA 1.484 56.169 54.840 -0.258 0.000 0.779 353 L CB 0.598 42.581 42.059 -0.128 0.000 0.922 353 L HN 0.405 nan 8.230 nan 0.000 0.443 354 I N 0.203 120.609 120.570 -0.275 0.000 2.622 354 I HA 0.187 4.357 4.170 0.000 0.000 0.283 354 I C 0.213 176.149 176.117 -0.302 0.000 1.202 354 I CA -0.297 60.847 61.300 -0.260 0.000 1.075 354 I CB 1.122 38.974 38.000 -0.248 0.000 1.274 354 I HN 0.050 nan 8.210 nan 0.000 0.450 355 N N 2.746 121.269 118.700 -0.294 0.000 2.119 355 N HA -0.198 4.542 4.740 0.000 0.000 0.218 355 N C 0.508 175.832 175.510 -0.310 0.000 0.582 355 N CA 1.720 54.595 53.050 -0.291 0.000 3.971 355 N CB -0.674 37.658 38.487 -0.258 0.000 0.769 355 N HN 0.388 nan 8.380 nan 0.000 0.281 356 V N 4.249 123.944 119.914 -0.365 0.000 2.439 356 V HA 0.160 4.281 4.120 0.000 0.000 0.271 356 V C 1.268 177.111 176.094 -0.418 0.000 1.040 356 V CA 0.286 62.320 62.300 -0.443 0.000 1.002 356 V CB -0.359 31.135 31.823 -0.548 0.000 1.000 356 V HN 0.406 nan 8.190 nan 0.000 0.477 357 I N 2.930 123.256 120.570 -0.406 0.000 3.088 357 I HA -0.215 3.955 4.170 0.000 0.000 0.126 357 I C 0.216 176.298 176.117 -0.058 0.000 0.929 357 I CA 0.750 61.910 61.300 -0.233 0.000 2.771 357 I CB -1.255 36.502 38.000 -0.405 0.000 0.874 357 I HN 0.611 nan 8.210 nan 0.000 0.349 358 A N 5.369 128.190 122.820 0.002 0.000 2.413 358 A HA 0.922 5.242 4.320 0.000 0.000 0.307 358 A C -1.727 175.805 177.584 -0.088 0.000 1.087 358 A CA -1.308 50.649 52.037 -0.133 0.000 0.750 358 A CB 1.534 20.389 19.000 -0.241 0.000 1.296 358 A HN 0.338 nan 8.150 nan 0.000 0.423 359 P HA 0.117 nan 4.420 nan 0.000 0.231 359 P C -0.048 177.185 177.300 -0.111 0.000 1.168 359 P CA 0.885 63.888 63.100 -0.163 0.000 0.779 359 P CB 0.173 31.692 31.700 -0.302 0.000 0.844 360 I N 0.114 120.562 120.570 -0.204 0.000 2.389 360 I HA 0.280 4.450 4.170 0.000 0.000 0.288 360 I C -0.565 175.302 176.117 -0.417 0.000 0.999 360 I CA -1.000 60.144 61.300 -0.261 0.000 1.129 360 I CB 2.655 40.575 38.000 -0.134 0.000 1.288 360 I HN -0.381 nan 8.210 nan 0.000 0.444 361 V N 4.305 123.804 119.914 -0.692 0.000 2.531 361 V HA 0.448 4.568 4.120 0.000 0.000 0.301 361 V C 0.102 175.850 176.094 -0.577 0.000 1.034 361 V CA -0.602 61.250 62.300 -0.747 0.000 0.865 361 V CB 2.187 33.298 31.823 -1.185 0.000 0.995 361 V HN 0.833 nan 8.190 nan 0.000 0.424 362 T N 0.288 114.682 114.554 -0.266 0.000 2.875 362 T HA 0.447 4.797 4.350 0.000 0.000 0.284 362 T C 0.721 175.427 174.700 0.011 0.000 0.995 362 T CA -0.555 61.493 62.100 -0.087 0.000 1.060 362 T CB 2.146 70.974 68.868 -0.068 0.000 0.967 362 T HN 0.495 nan 8.240 nan 0.000 0.476 363 E N 1.673 121.946 120.200 0.122 0.000 2.002 363 E HA 0.007 4.357 4.350 0.000 0.000 0.205 363 E C 0.704 177.337 176.600 0.056 0.000 1.020 363 E CA 1.254 57.741 56.400 0.145 0.000 0.856 363 E CB -0.057 29.714 29.700 0.118 0.000 0.788 363 E HN 0.805 nan 8.360 nan 0.000 0.477 364 R N -1.318 119.197 120.500 0.025 0.000 4.162 364 R HA -0.023 4.317 4.340 0.000 0.000 0.260 364 R C -1.505 174.793 176.300 -0.002 0.000 0.964 364 R CA -0.036 56.065 56.100 0.002 0.000 1.072 364 R CB 0.011 30.311 30.300 0.000 0.000 1.259 364 R HN 0.155 nan 8.270 nan 0.000 0.593 365 N N 2.000 120.695 118.700 -0.008 0.000 3.054 365 N HA -0.192 4.549 4.740 0.000 0.000 0.305 365 N C 0.609 176.113 175.510 -0.009 0.000 1.084 365 N CA 1.767 54.810 53.050 -0.010 0.000 0.842 365 N CB -0.587 37.894 38.487 -0.010 0.000 0.953 365 N HN 0.933 nan 8.380 nan 0.000 0.625 366 G N -2.235 106.560 108.800 -0.008 0.000 2.613 366 G HA2 0.306 4.266 3.960 0.000 0.000 0.199 366 G HA3 0.306 4.266 3.960 0.000 0.000 0.199 366 G C 0.259 175.155 174.900 -0.006 0.000 0.991 366 G CA 0.166 45.258 45.100 -0.014 0.000 0.756 366 G HN 1.235 nan 8.290 nan 0.000 0.515 367 G N -1.479 107.325 108.800 0.007 0.000 2.351 367 G HA2 0.633 4.593 3.960 0.000 0.000 0.279 367 G HA3 0.633 4.593 3.960 0.000 0.000 0.279 367 G C 0.122 175.050 174.900 0.048 0.000 1.297 367 G CA 1.423 46.537 45.100 0.023 0.000 0.886 367 G HN 1.610 nan 8.290 nan 0.000 0.493 368 A N -1.940 120.934 122.820 0.090 0.000 1.786 368 A HA 1.013 5.333 4.320 0.000 0.000 0.208 368 A C 1.024 178.668 177.584 0.101 0.000 1.787 368 A CA 2.065 54.153 52.037 0.086 0.000 1.125 368 A CB -0.200 18.853 19.000 0.088 0.000 1.082 368 A HN 2.937 nan 8.150 nan 0.000 0.534 369 A N -1.745 121.191 122.820 0.193 0.000 2.435 369 A HA 0.368 4.688 4.320 0.000 0.000 0.686 369 A C -0.448 177.252 177.584 0.193 0.000 0.138 369 A CA 0.267 52.361 52.037 0.094 0.000 0.024 369 A CB -1.607 17.386 19.000 -0.013 0.000 3.974 369 A HN 2.340 nan 8.150 nan 0.000 0.548 370 W N 0.367 121.608 121.300 -0.099 0.000 3.338 370 W HA 0.619 5.280 4.660 0.000 0.000 0.299 370 W C -1.060 175.356 176.519 -0.172 0.000 1.226 370 W CA -0.964 56.301 57.345 -0.132 0.000 1.183 370 W CB 0.375 29.779 29.460 -0.093 0.000 1.360 370 W HN 1.073 nan 8.180 nan 0.000 0.569 371 R N 2.300 122.773 120.500 -0.045 0.000 2.312 371 R HA 0.332 4.672 4.340 0.000 0.000 0.311 371 R C 0.516 176.825 176.300 0.015 0.000 1.004 371 R CA -0.765 55.143 56.100 -0.320 0.000 0.902 371 R CB 2.027 31.785 30.300 -0.904 0.000 1.073 371 R HN 0.340 nan 8.270 nan 0.000 0.457 372 Q N 0.422 120.189 119.800 -0.054 0.000 2.316 372 Q HA 0.042 4.382 4.340 0.000 0.000 0.215 372 Q C 1.346 177.454 176.000 0.179 0.000 1.020 372 Q CA 0.160 56.059 55.803 0.161 0.000 0.970 372 Q CB 0.979 29.804 28.738 0.145 0.000 1.187 372 Q HN 0.759 nan 8.270 nan 0.000 0.546 373 T N -2.216 112.499 114.554 0.267 0.000 2.759 373 T HA -0.174 4.177 4.350 0.000 0.000 0.269 373 T C 1.792 176.588 174.700 0.159 0.000 1.042 373 T CA 1.838 64.101 62.100 0.272 0.000 1.140 373 T CB -0.525 68.532 68.868 0.315 0.000 0.864 373 T HN 0.679 nan 8.240 nan 0.000 0.455 374 I N -2.050 118.536 120.570 0.027 0.000 3.001 374 I HA 0.189 4.359 4.170 0.000 0.000 0.268 374 I C 2.139 178.183 176.117 -0.121 0.000 1.267 374 I CA 0.380 61.607 61.300 -0.122 0.000 1.472 374 I CB -0.836 36.929 38.000 -0.391 0.000 1.089 374 I HN 0.064 nan 8.210 nan 0.000 0.468 375 F N 1.876 121.661 119.950 -0.276 0.000 2.095 375 F HA -0.237 4.290 4.527 0.000 0.000 0.298 375 F C 2.044 177.625 175.800 -0.366 0.000 1.104 375 F CA 1.804 59.565 58.000 -0.398 0.000 1.232 375 F CB -0.402 38.244 39.000 -0.590 0.000 0.987 375 F HN 0.006 nan 8.300 nan 0.000 0.475 376 Y N -0.039 120.326 120.300 0.109 0.000 2.220 376 Y HA 0.006 4.556 4.550 0.000 0.000 0.291 376 Y C -0.493 175.083 175.900 -0.540 0.000 1.129 376 Y CA 0.744 58.751 58.100 -0.154 0.000 1.161 376 Y CB -2.392 36.024 38.460 -0.073 0.000 0.997 376 Y HN 0.107 nan 8.280 nan 0.000 0.522 377 P HA -0.198 nan 4.420 nan 0.000 0.216 377 P C 1.552 178.496 177.300 -0.594 0.000 1.150 377 P CA 1.473 63.925 63.100 -1.080 0.000 0.837 377 P CB -0.221 30.908 31.700 -0.952 0.000 0.786 378 F N -0.493 119.213 119.950 -0.407 0.000 2.102 378 F HA -0.143 4.384 4.527 0.000 0.000 0.298 378 F C 2.395 178.015 175.800 -0.299 0.000 1.105 378 F CA 1.505 59.355 58.000 -0.251 0.000 1.239 378 F CB -0.705 38.131 39.000 -0.274 0.000 0.991 378 F HN -0.228 nan 8.300 nan 0.000 0.474 379 M N -0.542 118.980 119.600 -0.130 0.000 2.080 379 M HA -0.282 4.198 4.480 0.000 0.000 0.260 379 M C 2.354 178.566 176.300 -0.148 0.000 1.068 379 M CA 1.874 57.064 55.300 -0.182 0.000 1.109 379 M CB -0.650 31.846 32.600 -0.173 0.000 1.342 379 M HN 0.218 nan 8.290 nan 0.000 0.405 380 H N -0.154 118.901 119.070 -0.025 0.000 2.321 380 H HA -0.033 4.523 4.556 0.000 0.000 0.300 380 H C 2.149 177.488 175.328 0.018 0.000 1.087 380 H CA 1.786 57.891 56.048 0.094 0.000 1.319 380 H CB -0.854 29.107 29.762 0.333 0.000 1.379 380 H HN 0.517 nan 8.280 nan 0.000 0.501 381 A N 0.150 122.990 122.820 0.032 0.000 1.877 381 A HA -0.188 4.133 4.320 0.000 0.000 0.216 381 A C 2.760 180.045 177.584 -0.499 0.000 1.186 381 A CA 2.063 54.163 52.037 0.105 0.000 0.620 381 A CB -0.841 18.226 19.000 0.112 0.000 0.822 381 A HN 0.411 nan 8.150 nan 0.000 0.443 382 S N -0.943 114.245 115.700 -0.854 0.000 2.383 382 S HA -0.152 4.319 4.470 0.000 0.000 0.227 382 S C 2.081 176.323 174.600 -0.597 0.000 1.026 382 S CA 1.831 59.333 58.200 -1.163 0.000 0.981 382 S CB -0.254 62.604 63.200 -0.570 0.000 0.818 382 S HN 0.604 nan 8.310 nan 0.000 0.472 383 K N -1.013 119.143 120.400 -0.408 0.000 2.044 383 K HA 0.003 4.324 4.320 0.000 0.000 0.204 383 K C 1.098 177.490 176.600 -0.346 0.000 1.049 383 K CA 1.190 57.216 56.287 -0.435 0.000 0.945 383 K CB -0.139 31.958 32.500 -0.671 0.000 0.724 383 K HN 0.472 nan 8.250 nan 0.000 0.440 384 Y N -0.937 119.433 120.300 0.116 0.000 2.458 384 Y HA 0.277 4.827 4.550 0.000 0.000 0.256 384 Y C 1.397 177.402 175.900 0.174 0.000 1.159 384 Y CA -0.003 58.210 58.100 0.188 0.000 1.261 384 Y CB 0.720 39.363 38.460 0.304 0.000 1.119 384 Y HN 0.071 nan 8.280 nan 0.000 0.524 385 G N 0.998 109.943 108.800 0.242 0.000 3.678 385 G HA2 0.147 4.107 3.960 0.000 0.000 0.287 385 G HA3 0.147 4.107 3.960 0.000 0.000 0.287 385 G C 0.168 175.174 174.900 0.176 0.000 1.280 385 G CA -0.418 44.784 45.100 0.170 0.000 1.118 385 G HN -0.104 nan 8.290 nan 0.000 0.563 386 R N 0.623 121.181 120.500 0.096 0.000 2.265 386 R HA 0.701 5.041 4.340 0.000 0.000 0.328 386 R C 0.398 176.711 176.300 0.021 0.000 0.969 386 R CA 0.244 56.394 56.100 0.083 0.000 0.832 386 R CB 1.372 31.702 30.300 0.051 0.000 1.139 386 R HN 0.379 nan 8.270 nan 0.000 0.457 387 G N 2.386 111.191 108.800 0.008 0.000 2.384 387 G HA2 0.030 3.990 3.960 0.000 0.000 0.113 387 G HA3 0.030 3.990 3.960 0.000 0.000 0.113 387 G C -1.309 173.576 174.900 -0.024 0.000 1.224 387 G CA -0.868 44.206 45.100 -0.042 0.000 1.126 387 G HN 0.359 nan 8.290 nan 0.000 0.461 388 I N 1.452 122.011 120.570 -0.019 0.000 2.389 388 I HA 0.462 4.632 4.170 0.000 0.000 0.288 388 I C 0.206 176.342 176.117 0.031 0.000 0.999 388 I CA -1.026 60.289 61.300 0.026 0.000 1.129 388 I CB 1.970 40.017 38.000 0.078 0.000 1.288 388 I HN 0.284 nan 8.210 nan 0.000 0.444 389 V N 6.937 126.853 119.914 0.004 0.000 2.572 389 V HA 0.120 4.240 4.120 0.000 0.000 0.291 389 V C 0.158 176.251 176.094 -0.001 0.000 1.039 389 V CA -0.258 62.028 62.300 -0.024 0.000 1.055 389 V CB 0.737 32.532 31.823 -0.047 0.000 0.969 389 V HN 0.338 nan 8.190 nan 0.000 0.482 390 L N 3.812 125.023 121.223 -0.021 0.000 2.334 390 L HA 0.412 4.752 4.340 0.000 0.000 0.275 390 L C 0.359 177.183 176.870 -0.076 0.000 1.036 390 L CA -0.244 54.589 54.840 -0.011 0.000 0.807 390 L CB 1.220 43.274 42.059 -0.008 0.000 1.231 390 L HN 0.565 nan 8.230 nan 0.000 0.438 391 Q N 4.416 124.149 119.800 -0.111 0.000 2.239 391 Q HA 0.062 4.402 4.340 0.000 0.000 0.286 391 Q C -2.015 173.833 176.000 -0.253 0.000 1.102 391 Q CA -1.038 54.618 55.803 -0.245 0.000 0.936 391 Q CB 0.539 28.962 28.738 -0.526 0.000 1.127 391 Q HN 0.244 nan 8.270 nan 0.000 0.380 392 P HA 0.053 nan 4.420 nan 0.000 0.244 392 P C -0.544 176.658 177.300 -0.164 0.000 1.769 392 P CA -0.118 62.887 63.100 -0.157 0.000 1.102 392 P CB -0.146 31.479 31.700 -0.125 0.000 1.937 393 V N 4.887 124.682 119.914 -0.198 0.000 2.470 393 V HA 0.247 4.367 4.120 0.000 0.000 0.276 393 V C 0.824 176.856 176.094 -0.102 0.000 1.040 393 V CA -0.060 62.140 62.300 -0.167 0.000 1.008 393 V CB 0.428 32.133 31.823 -0.196 0.000 0.990 393 V HN 0.416 nan 8.190 nan 0.000 0.477 394 I N 4.419 124.942 120.570 -0.077 0.000 2.722 394 I HA 0.498 4.668 4.170 0.000 0.000 0.292 394 I C -1.135 174.960 176.117 -0.038 0.000 1.267 394 I CA -0.521 60.745 61.300 -0.055 0.000 1.036 394 I CB 2.342 40.307 38.000 -0.058 0.000 1.281 394 I HN 0.717 nan 8.210 nan 0.000 0.423 395 N N 4.251 122.936 118.700 -0.026 0.000 2.577 395 N HA 0.366 5.106 4.740 0.000 0.000 0.275 395 N C -1.639 173.866 175.510 -0.008 0.000 1.091 395 N CA -0.221 52.819 53.050 -0.016 0.000 0.843 395 N CB 1.472 39.952 38.487 -0.011 0.000 1.295 395 N HN 0.493 nan 8.380 nan 0.000 0.530 396 S N 3.013 118.710 115.700 -0.004 0.000 2.537 396 S HA 0.668 5.138 4.470 0.000 0.000 0.301 396 S C -2.595 172.015 174.600 0.017 0.000 1.092 396 S CA -1.439 56.765 58.200 0.007 0.000 1.048 396 S CB 0.871 64.075 63.200 0.007 0.000 1.053 396 S HN 0.273 nan 8.310 nan 0.000 0.501 397 P HA 0.143 nan 4.420 nan 0.000 0.268 397 P C -0.708 176.630 177.300 0.064 0.000 1.208 397 P CA -0.256 62.871 63.100 0.045 0.000 0.777 397 P CB 0.320 32.052 31.700 0.054 0.000 0.875 398 L N 2.939 124.196 121.223 0.057 0.000 2.365 398 L HA 0.511 4.851 4.340 0.000 0.000 0.267 398 L C 0.595 177.536 176.870 0.119 0.000 1.033 398 L CA -0.396 54.466 54.840 0.036 0.000 0.802 398 L CB 1.176 43.234 42.059 -0.002 0.000 1.267 398 L HN 0.701 nan 8.230 nan 0.000 0.457 399 H N -1.191 117.889 119.070 0.017 0.000 3.079 399 H HA 0.413 4.970 4.556 0.000 0.000 0.356 399 H C -1.819 173.527 175.328 0.030 0.000 1.221 399 H CA -0.834 55.229 56.048 0.025 0.000 1.185 399 H CB 1.795 31.572 29.762 0.024 0.000 1.882 399 H HN 0.371 nan 8.280 nan 0.000 0.543 400 D N 2.056 122.518 120.400 0.105 0.000 2.175 400 D HA 0.317 4.957 4.640 0.000 0.000 0.248 400 D C 0.650 177.048 176.300 0.164 0.000 1.047 400 D CA 0.097 54.139 54.000 0.070 0.000 0.883 400 D CB 2.223 43.062 40.800 0.065 0.000 1.180 400 D HN 0.722 nan 8.370 nan 0.000 0.438 401 T N -2.766 111.872 114.554 0.141 0.000 2.870 401 T HA 0.335 4.685 4.350 0.000 0.000 0.277 401 T C 1.408 176.179 174.700 0.119 0.000 1.000 401 T CA -0.319 61.880 62.100 0.164 0.000 0.982 401 T CB 0.905 69.888 68.868 0.191 0.000 1.249 401 T HN 0.186 nan 8.240 nan 0.000 0.589 402 S N 0.122 115.887 115.700 0.109 0.000 2.399 402 S HA -0.066 4.404 4.470 0.000 0.000 0.231 402 S C 1.333 175.954 174.600 0.035 0.000 1.022 402 S CA 0.773 59.014 58.200 0.069 0.000 0.983 402 S CB -0.563 62.676 63.200 0.065 0.000 0.803 402 S HN 0.761 nan 8.310 nan 0.000 0.480 403 K N -0.202 120.216 120.400 0.030 0.000 2.483 403 K HA 0.319 4.639 4.320 0.000 0.000 0.206 403 K C -0.839 175.555 176.600 -0.344 0.000 1.086 403 K CA -0.133 56.080 56.287 -0.125 0.000 1.052 403 K CB 0.696 33.104 32.500 -0.154 0.000 0.904 403 K HN 0.455 nan 8.250 nan 0.000 0.557 404 H N 0.083 119.153 119.070 0.000 0.000 2.821 404 H HA 0.330 4.887 4.556 0.000 0.000 0.373 404 H C -1.009 174.301 175.328 -0.030 0.000 1.165 404 H CA -0.713 55.323 56.048 -0.020 0.000 1.154 404 H CB 1.829 31.567 29.762 -0.041 0.000 1.765 404 H HN -0.062 nan 8.280 nan 0.000 0.549 405 E N 0.883 121.134 120.200 0.084 0.000 2.256 405 E HA 0.206 4.557 4.350 0.000 0.000 0.267 405 E C -0.841 175.751 176.600 -0.013 0.000 0.892 405 E CA -0.905 55.509 56.400 0.024 0.000 0.775 405 E CB 1.507 31.216 29.700 0.016 0.000 1.207 405 E HN 0.586 nan 8.360 nan 0.000 0.420 406 D N 0.505 120.879 120.400 -0.045 0.000 2.686 406 D HA -0.142 4.498 4.640 0.000 0.000 0.235 406 D C -0.646 175.578 176.300 -0.127 0.000 1.160 406 D CA 0.610 54.569 54.000 -0.067 0.000 0.645 406 D CB -1.426 39.358 40.800 -0.028 0.000 1.039 406 D HN 0.062 nan 8.370 nan 0.000 0.423 407 V N 1.037 120.790 119.914 -0.269 0.000 2.455 407 V HA 0.186 4.306 4.120 0.000 0.000 0.273 407 V C 1.453 177.337 176.094 -0.351 0.000 1.045 407 V CA -0.280 61.801 62.300 -0.365 0.000 0.976 407 V CB 1.211 32.698 31.823 -0.561 0.000 0.993 407 V HN 0.393 nan 8.190 nan 0.000 0.475 408 T N 0.676 115.140 114.554 -0.149 0.000 2.902 408 T HA 0.049 4.399 4.350 0.000 0.000 0.301 408 T C 0.660 175.389 174.700 0.049 0.000 1.012 408 T CA -0.417 61.657 62.100 -0.043 0.000 1.151 408 T CB 0.668 69.520 68.868 -0.028 0.000 0.946 408 T HN 0.633 nan 8.240 nan 0.000 0.542 409 D N 1.325 121.805 120.400 0.132 0.000 2.117 409 D HA 0.062 4.703 4.640 0.000 0.000 0.198 409 D C 0.471 176.820 176.300 0.082 0.000 0.982 409 D CA 0.852 54.956 54.000 0.175 0.000 0.828 409 D CB -0.127 40.752 40.800 0.131 0.000 0.967 409 D HN 0.521 nan 8.370 nan 0.000 0.464 410 I N 0.559 121.155 120.570 0.044 0.000 2.353 410 I HA 0.188 4.358 4.170 0.000 0.000 0.293 410 I C -0.459 175.660 176.117 0.003 0.000 0.992 410 I CA -0.507 60.804 61.300 0.018 0.000 1.268 410 I CB 1.605 39.607 38.000 0.005 0.000 1.387 410 I HN -0.274 nan 8.210 nan 0.000 0.478 411 E N 4.535 124.735 120.200 -0.001 0.000 2.185 411 E HA 0.636 4.986 4.350 0.000 0.000 0.261 411 E C -1.367 175.226 176.600 -0.013 0.000 0.879 411 E CA -0.231 56.164 56.400 -0.010 0.000 0.756 411 E CB 1.286 30.983 29.700 -0.006 0.000 1.152 411 E HN 0.421 nan 8.360 nan 0.000 0.416 412 S N 2.865 118.549 115.700 -0.027 0.000 2.546 412 S HA 0.805 5.275 4.470 0.000 0.000 0.274 412 S C -1.591 172.977 174.600 -0.053 0.000 1.121 412 S CA -0.536 57.643 58.200 -0.036 0.000 0.887 412 S CB 1.019 64.191 63.200 -0.047 0.000 1.094 412 S HN 0.395 nan 8.310 nan 0.000 0.474 413 V N 0.912 120.788 119.914 -0.063 0.000 2.888 413 V HA 0.968 5.089 4.120 0.000 0.000 0.309 413 V C -0.288 175.704 176.094 -0.171 0.000 1.114 413 V CA -1.006 61.227 62.300 -0.112 0.000 0.940 413 V CB 1.130 32.882 31.823 -0.118 0.000 1.021 413 V HN 1.126 nan 8.190 nan 0.000 0.426 414 A N 4.497 127.222 122.820 -0.159 0.000 2.318 414 A HA 0.960 5.281 4.320 0.000 0.000 0.324 414 A C -0.556 176.934 177.584 -0.157 0.000 1.170 414 A CA -0.586 51.350 52.037 -0.168 0.000 0.810 414 A CB 1.011 19.945 19.000 -0.110 0.000 1.198 414 A HN 1.748 nan 8.150 nan 0.000 0.484 415 I N -0.124 120.328 120.570 -0.196 0.000 2.433 415 I HA 0.660 4.831 4.170 0.000 0.000 0.292 415 I C -1.049 175.073 176.117 0.008 0.000 1.001 415 I CA -0.797 60.440 61.300 -0.106 0.000 1.119 415 I CB 1.554 39.456 38.000 -0.164 0.000 1.289 415 I HN 0.561 nan 8.210 nan 0.000 0.438 416 Y N 6.593 126.852 120.300 -0.068 0.000 2.385 416 Y HA 0.484 5.034 4.550 0.000 0.000 0.341 416 Y C -0.626 175.263 175.900 -0.017 0.000 0.965 416 Y CA -0.913 57.164 58.100 -0.038 0.000 1.180 416 Y CB 0.663 39.109 38.460 -0.023 0.000 1.139 416 Y HN 0.762 nan 8.280 nan 0.000 0.502 417 N N 5.206 123.718 118.700 -0.313 0.000 2.439 417 N HA 0.057 4.797 4.740 0.000 0.000 0.249 417 N C 0.221 175.357 175.510 -0.623 0.000 1.003 417 N CA -0.068 52.757 53.050 -0.374 0.000 0.942 417 N CB 0.871 39.279 38.487 -0.133 0.000 1.115 417 N HN 0.943 nan 8.380 nan 0.000 0.505 418 E N 1.572 121.352 120.200 -0.699 0.000 2.474 418 E HA 0.047 4.397 4.350 0.000 0.000 0.195 418 E C 0.261 176.718 176.600 -0.239 0.000 1.039 418 E CA 0.241 56.205 56.400 -0.727 0.000 0.881 418 E CB 0.311 29.665 29.700 -0.576 0.000 0.970 418 E HN 0.379 nan 8.360 nan 0.000 0.486 419 E N 0.661 120.756 120.200 -0.174 0.000 2.660 419 E HA 0.209 4.560 4.350 0.000 0.000 0.216 419 E C 0.484 177.056 176.600 -0.048 0.000 0.986 419 E CA 0.069 56.422 56.400 -0.078 0.000 1.037 419 E CB 0.470 30.131 29.700 -0.066 0.000 1.041 419 E HN 0.101 nan 8.360 nan 0.000 0.480 420 K N -0.133 120.234 120.400 -0.055 0.000 2.608 420 K HA 0.106 4.426 4.320 0.000 0.000 0.214 420 K C -0.644 175.959 176.600 0.006 0.000 1.469 420 K CA 0.046 56.323 56.287 -0.017 0.000 1.012 420 K CB 0.889 33.379 32.500 -0.016 0.000 1.211 420 K HN -0.033 nan 8.250 nan 0.000 0.627 421 E N 2.050 122.252 120.200 0.004 0.000 2.183 421 E HA -0.230 4.120 4.350 0.000 0.000 0.196 421 E C -1.106 175.555 176.600 0.102 0.000 1.364 421 E CA 0.888 57.340 56.400 0.087 0.000 0.700 421 E CB -0.878 28.882 29.700 0.099 0.000 1.106 421 E HN 0.294 nan 8.360 nan 0.000 0.347 422 E N -0.479 119.765 120.200 0.073 0.000 2.266 422 E HA 0.540 4.891 4.350 0.000 0.000 0.268 422 E C -0.823 175.850 176.600 0.123 0.000 0.879 422 E CA -0.923 55.523 56.400 0.078 0.000 0.762 422 E CB 2.419 32.145 29.700 0.044 0.000 1.199 422 E HN -0.041 nan 8.360 nan 0.000 0.422 423 V N 1.938 121.907 119.914 0.090 0.000 2.495 423 V HA 0.432 4.553 4.120 0.000 0.000 0.298 423 V C -0.501 175.578 176.094 -0.025 0.000 1.031 423 V CA -0.580 61.760 62.300 0.066 0.000 0.871 423 V CB 2.042 33.888 31.823 0.038 0.000 0.988 423 V HN 0.711 nan 8.190 nan 0.000 0.432 424 T N 5.769 120.292 114.554 -0.052 0.000 2.809 424 T HA 0.636 4.986 4.350 0.000 0.000 0.284 424 T C -0.416 174.194 174.700 -0.150 0.000 0.992 424 T CA -0.176 61.880 62.100 -0.074 0.000 0.957 424 T CB 1.152 70.027 68.868 0.011 0.000 0.942 424 T HN 0.374 nan 8.240 nan 0.000 0.439 425 I N 3.972 124.498 120.570 -0.074 0.000 2.321 425 I HA 0.378 4.548 4.170 0.000 0.000 0.291 425 I C -0.727 175.451 176.117 0.101 0.000 0.998 425 I CA -0.731 60.527 61.300 -0.070 0.000 1.227 425 I CB 0.728 38.678 38.000 -0.083 0.000 1.368 425 I HN 0.438 nan 8.210 nan 0.000 0.466 426 F N 5.288 125.099 119.950 -0.232 0.000 2.410 426 F HA 0.695 5.222 4.527 0.000 0.000 0.349 426 F C 0.495 176.093 175.800 -0.336 0.000 1.117 426 F CA -1.453 56.306 58.000 -0.400 0.000 1.104 426 F CB 1.290 40.111 39.000 -0.298 0.000 1.122 426 F HN 0.388 nan 8.300 nan 0.000 0.483 427 A N 3.377 126.044 122.820 -0.255 0.000 2.455 427 A HA 0.815 5.136 4.320 0.000 0.000 0.300 427 A C -1.571 175.922 177.584 -0.152 0.000 1.040 427 A CA -0.621 51.327 52.037 -0.149 0.000 0.697 427 A CB 1.589 20.531 19.000 -0.095 0.000 1.265 427 A HN 0.457 nan 8.150 nan 0.000 0.407 428 V N 1.775 121.665 119.914 -0.040 0.000 2.735 428 V HA 0.579 4.699 4.120 0.000 0.000 0.310 428 V C -0.461 175.650 176.094 0.027 0.000 1.061 428 V CA -0.607 61.707 62.300 0.024 0.000 0.913 428 V CB 2.209 34.085 31.823 0.087 0.000 1.005 428 V HN 0.959 nan 8.190 nan 0.000 0.428 429 N N 2.414 121.140 118.700 0.043 0.000 2.752 429 N HA 0.190 4.930 4.740 0.000 0.000 0.260 429 N C 0.650 176.180 175.510 0.032 0.000 1.562 429 N CA -0.801 52.271 53.050 0.037 0.000 0.788 429 N CB 0.423 38.931 38.487 0.035 0.000 1.192 429 N HN 0.609 nan 8.380 nan 0.000 0.503 430 R N 0.356 120.868 120.500 0.020 0.000 1.692 430 R HA -0.193 4.147 4.340 0.000 0.000 0.160 430 R C -0.050 176.205 176.300 -0.076 0.000 0.747 430 R CA 0.792 56.886 56.100 -0.009 0.000 0.658 430 R CB -1.289 29.023 30.300 0.021 0.000 1.692 430 R HN 0.343 nan 8.270 nan 0.000 0.588 431 N N 0.464 119.106 118.700 -0.098 0.000 2.307 431 N HA 0.061 4.801 4.740 0.000 0.000 0.248 431 N C 0.415 175.844 175.510 -0.134 0.000 1.322 431 N CA -0.225 52.696 53.050 -0.215 0.000 0.861 431 N CB 0.342 38.731 38.487 -0.163 0.000 1.303 431 N HN 0.396 nan 8.380 nan 0.000 0.498 432 I N 0.167 120.694 120.570 -0.071 0.000 5.021 432 I HA -0.447 3.723 4.170 0.000 0.000 0.223 432 I C -0.738 175.353 176.117 -0.044 0.000 1.649 432 I CA 1.814 63.044 61.300 -0.116 0.000 1.443 432 I CB -1.317 36.493 38.000 -0.316 0.000 2.787 432 I HN 0.616 nan 8.210 nan 0.000 0.314 433 H N -0.258 118.810 119.070 -0.003 0.000 2.872 433 H HA 0.140 4.696 4.556 0.000 0.000 0.193 433 H C 0.058 175.386 175.328 -0.000 0.000 1.020 433 H CA 0.388 56.434 56.048 -0.003 0.000 0.884 433 H CB 0.544 30.291 29.762 -0.024 0.000 0.896 433 H HN 0.627 nan 8.280 nan 0.000 0.606 434 E N 1.492 121.766 120.200 0.122 0.000 2.343 434 E HA 0.169 4.519 4.350 0.000 0.000 0.288 434 E C -1.797 174.831 176.600 0.047 0.000 0.907 434 E CA -0.835 55.606 56.400 0.068 0.000 0.792 434 E CB 2.084 31.818 29.700 0.057 0.000 1.275 434 E HN -0.005 nan 8.360 nan 0.000 0.402 435 D N 3.859 124.283 120.400 0.040 0.000 2.414 435 D HA 0.270 4.910 4.640 0.000 0.000 0.242 435 D C 0.468 176.782 176.300 0.023 0.000 1.129 435 D CA 0.348 54.367 54.000 0.031 0.000 0.885 435 D CB 0.978 41.792 40.800 0.024 0.000 1.198 435 D HN 0.490 nan 8.370 nan 0.000 0.437 436 I N -2.110 118.471 120.570 0.019 0.000 2.730 436 I HA 0.424 4.594 4.170 0.000 0.000 0.298 436 I C -0.541 175.577 176.117 0.003 0.000 1.089 436 I CA -1.382 59.926 61.300 0.012 0.000 1.041 436 I CB 2.118 40.129 38.000 0.017 0.000 1.235 436 I HN 0.033 nan 8.210 nan 0.000 0.423 437 V N 6.211 126.124 119.914 -0.003 0.000 2.406 437 V HA 0.394 4.514 4.120 0.000 0.000 0.272 437 V C -0.584 175.503 176.094 -0.012 0.000 1.043 437 V CA -0.427 61.865 62.300 -0.013 0.000 0.915 437 V CB 1.310 33.124 31.823 -0.014 0.000 0.988 437 V HN 0.637 nan 8.190 nan 0.000 0.466 438 L N 8.132 129.343 121.223 -0.019 0.000 2.259 438 L HA 0.496 4.837 4.340 0.000 0.000 0.288 438 L C -0.260 176.597 176.870 -0.022 0.000 1.051 438 L CA 0.244 55.073 54.840 -0.019 0.000 0.824 438 L CB 1.354 43.400 42.059 -0.022 0.000 1.206 438 L HN 0.524 nan 8.230 nan 0.000 0.429 439 V N 4.560 124.466 119.914 -0.013 0.000 2.356 439 V HA 0.259 4.379 4.120 0.000 0.000 0.258 439 V C 0.456 176.545 176.094 -0.008 0.000 1.065 439 V CA -0.163 62.133 62.300 -0.006 0.000 0.935 439 V CB 0.335 32.158 31.823 0.001 0.000 1.061 439 V HN 0.842 nan 8.190 nan 0.000 0.484 440 S N 3.542 119.234 115.700 -0.012 0.000 2.404 440 S HA 0.163 4.633 4.470 0.000 0.000 0.309 440 S C 0.110 174.715 174.600 0.007 0.000 1.076 440 S CA -0.431 57.755 58.200 -0.023 0.000 1.095 440 S CB 0.408 63.573 63.200 -0.060 0.000 0.972 440 S HN 0.802 nan 8.310 nan 0.000 0.484 441 D N 3.760 124.166 120.400 0.010 0.000 2.470 441 D HA 0.034 4.674 4.640 0.000 0.000 0.226 441 D C -0.257 176.061 176.300 0.030 0.000 1.196 441 D CA -0.188 53.831 54.000 0.032 0.000 0.979 441 D CB 0.312 41.124 40.800 0.020 0.000 1.059 441 D HN 0.211 nan 8.370 nan 0.000 0.515 442 V N 4.814 124.764 119.914 0.060 0.000 2.421 442 V HA 0.029 4.149 4.120 0.000 0.000 0.271 442 V C 1.213 177.344 176.094 0.060 0.000 1.031 442 V CA 0.126 62.455 62.300 0.049 0.000 1.032 442 V CB 0.501 32.357 31.823 0.056 0.000 1.009 442 V HN 0.395 nan 8.190 nan 0.000 0.477 443 R N 4.056 124.568 120.500 0.021 0.000 2.427 443 R HA 0.292 4.632 4.340 0.000 0.000 0.262 443 R C 1.349 177.645 176.300 -0.005 0.000 0.943 443 R CA 0.496 56.605 56.100 0.015 0.000 1.081 443 R CB 0.513 30.823 30.300 0.016 0.000 1.166 443 R HN 0.974 nan 8.270 nan 0.000 0.534 444 G N 0.355 109.145 108.800 -0.016 0.000 2.724 444 G HA2 0.161 4.122 3.960 0.000 0.000 0.217 444 G HA3 0.161 4.122 3.960 0.000 0.000 0.217 444 G C 0.303 175.193 174.900 -0.017 0.000 1.251 444 G CA -0.181 44.890 45.100 -0.049 0.000 0.867 444 G HN 0.286 nan 8.290 nan 0.000 0.590 445 M N 0.829 120.440 119.600 0.019 0.000 2.242 445 M HA 0.484 4.964 4.480 0.000 0.000 0.344 445 M C 0.174 176.500 176.300 0.043 0.000 1.140 445 M CA 0.157 55.486 55.300 0.049 0.000 1.160 445 M CB 0.961 33.625 32.600 0.107 0.000 1.491 445 M HN 0.392 nan 8.290 nan 0.000 0.459 450 L N 5.129 126.503 121.223 0.253 0.000 2.654 450 L HA 0.129 4.469 4.340 0.000 0.000 0.271 450 L C 1.291 178.191 176.870 0.049 0.000 1.169 450 L CA 0.908 55.796 54.840 0.081 0.000 0.947 450 L CB 0.863 42.975 42.059 0.088 0.000 1.232 450 L HN 0.765 nan 8.230 nan 0.000 0.486 451 L N 4.420 125.650 121.223 0.011 0.000 1.993 451 L HA 0.209 4.549 4.340 0.000 0.000 0.206 451 L C 1.065 177.932 176.870 -0.006 0.000 1.074 451 L CA 1.902 56.744 54.840 0.004 0.000 0.746 451 L CB -1.196 40.854 42.059 -0.014 0.000 0.896 451 L HN 0.946 nan 8.230 nan 0.000 0.435 452 E N -2.487 117.694 120.200 -0.032 0.000 2.429 452 E HA 0.457 4.807 4.350 0.000 0.000 0.280 452 E C -1.480 175.111 176.600 -0.016 0.000 1.068 452 E CA -0.613 55.773 56.400 -0.023 0.000 0.837 452 E CB 0.962 30.636 29.700 -0.044 0.000 1.357 452 E HN 0.454 nan 8.360 nan 0.000 0.455 453 H N 0.989 119.996 119.070 -0.105 0.000 2.953 453 H HA 0.439 4.995 4.556 0.000 0.000 0.290 453 H C -1.258 173.998 175.328 -0.120 0.000 1.113 453 H CA -0.432 55.542 56.048 -0.124 0.000 1.454 453 H CB 0.420 30.124 29.762 -0.096 0.000 1.525 453 H HN 0.464 nan 8.280 nan 0.000 0.505 454 I N 4.952 125.261 120.570 -0.436 0.000 2.474 454 I HA 0.258 4.429 4.170 0.000 0.000 0.287 454 I C -0.243 175.614 176.117 -0.434 0.000 1.048 454 I CA -0.664 60.428 61.300 -0.347 0.000 1.383 454 I CB 1.327 39.120 38.000 -0.345 0.000 1.412 454 I HN 0.307 nan 8.210 nan 0.000 0.531 455 V N 7.445 127.248 119.914 -0.184 0.000 2.962 455 V HA 0.579 4.699 4.120 0.000 0.000 0.313 455 V C -1.318 174.846 176.094 0.116 0.000 1.099 455 V CA -0.710 61.548 62.300 -0.070 0.000 0.971 455 V CB 2.547 34.362 31.823 -0.014 0.000 1.028 455 V HN 0.518 nan 8.190 nan 0.000 0.430 456 L N 5.768 127.148 121.223 0.262 0.000 2.471 456 L HA 0.634 4.974 4.340 0.000 0.000 0.263 456 L C -0.483 176.638 176.870 0.419 0.000 0.985 456 L CA 0.200 55.248 54.840 0.348 0.000 0.868 456 L CB 1.313 43.690 42.059 0.530 0.000 1.203 456 L HN 0.849 nan 8.230 nan 0.000 0.429 457 E N 2.322 122.598 120.200 0.126 0.000 2.433 457 E HA 0.619 4.970 4.350 0.000 0.000 0.273 457 E C -1.504 174.717 176.600 -0.632 0.000 0.950 457 E CA -0.990 55.344 56.400 -0.110 0.000 0.796 457 E CB 2.794 32.485 29.700 -0.014 0.000 1.330 457 E HN 0.532 nan 8.360 nan 0.000 0.455 458 H N -1.007 117.472 119.070 -0.986 0.000 3.037 458 H HA 0.163 4.719 4.556 0.000 0.000 0.336 458 H C -0.358 174.775 175.328 -0.324 0.000 1.323 458 H CA -0.344 55.300 56.048 -0.673 0.000 1.159 458 H CB 2.127 31.392 29.762 -0.830 0.000 1.882 458 H HN 0.539 nan 8.280 nan 0.000 0.535 459 Q N 0.401 120.056 119.800 -0.242 0.000 2.389 459 Q HA 0.028 4.369 4.340 0.000 0.000 0.204 459 Q C -0.431 175.647 176.000 0.129 0.000 0.944 459 Q CA 0.799 56.578 55.803 -0.040 0.000 0.908 459 Q CB 0.546 29.226 28.738 -0.096 0.000 1.002 459 Q HN 0.319 nan 8.270 nan 0.000 0.493 460 D N -0.162 120.428 120.400 0.317 0.000 2.462 460 D HA 0.094 4.734 4.640 0.000 0.000 0.245 460 D C 0.449 176.901 176.300 0.253 0.000 1.122 460 D CA -0.349 53.809 54.000 0.263 0.000 0.864 460 D CB 0.966 41.909 40.800 0.238 0.000 1.098 460 D HN -0.154 nan 8.370 nan 0.000 0.541 461 L N 3.024 124.424 121.223 0.295 0.000 2.191 461 L HA -0.048 4.293 4.340 0.000 0.000 0.212 461 L C 1.860 178.917 176.870 0.311 0.000 1.103 461 L CA 1.238 56.325 54.840 0.413 0.000 0.769 461 L CB -0.657 41.586 42.059 0.307 0.000 0.908 461 L HN 0.463 nan 8.230 nan 0.000 0.438 462 K N -0.877 119.640 120.400 0.195 0.000 2.404 462 K HA 0.131 4.452 4.320 0.000 0.000 0.194 462 K C 0.711 177.359 176.600 0.081 0.000 1.023 462 K CA -0.354 56.015 56.287 0.136 0.000 1.094 462 K CB 0.537 33.093 32.500 0.092 0.000 0.841 462 K HN 0.101 nan 8.250 nan 0.000 0.523 463 I N 2.234 122.828 120.570 0.039 0.000 2.754 463 I HA -0.040 4.130 4.170 0.000 0.000 0.285 463 I C 0.445 176.552 176.117 -0.017 0.000 1.166 463 I CA 0.410 61.658 61.300 -0.086 0.000 1.417 463 I CB 0.273 38.013 38.000 -0.434 0.000 1.382 463 I HN 0.090 nan 8.210 nan 0.000 0.588 464 R N 4.516 125.004 120.500 -0.021 0.000 2.912 464 R HA 0.453 4.793 4.340 0.000 0.000 0.262 464 R C -0.734 175.591 176.300 0.041 0.000 1.057 464 R CA -0.992 55.138 56.100 0.050 0.000 0.981 464 R CB 1.297 31.612 30.300 0.024 0.000 1.201 464 R HN 0.518 nan 8.270 nan 0.000 0.484 465 N N -0.098 118.679 118.700 0.128 0.000 2.482 465 N HA 0.419 5.159 4.740 0.000 0.000 0.279 465 N C -0.608 174.758 175.510 -0.240 0.000 1.182 465 N CA -0.365 52.733 53.050 0.079 0.000 0.969 465 N CB 1.760 40.430 38.487 0.305 0.000 1.201 465 N HN 0.685 nan 8.380 nan 0.000 0.523 466 S N -2.135 113.181 115.700 -0.640 0.000 2.790 466 S HA 0.255 4.725 4.470 0.000 0.000 0.292 466 S C 0.475 174.158 174.600 -1.528 0.000 1.197 466 S CA -0.686 56.706 58.200 -1.347 0.000 0.851 466 S CB 0.582 63.384 63.200 -0.664 0.000 1.217 466 S HN 0.130 nan 8.310 nan 0.000 0.526 467 V N 1.395 120.464 119.914 -1.409 0.000 2.867 467 V HA 0.043 4.163 4.120 0.000 0.000 0.260 467 V C -0.032 175.822 176.094 -0.399 0.000 1.099 467 V CA 1.471 63.252 62.300 -0.866 0.000 1.122 467 V CB -1.110 30.428 31.823 -0.475 0.000 0.708 467 V HN 0.738 nan 8.190 nan 0.000 0.490 468 N N 1.603 120.085 118.700 -0.363 0.000 3.112 468 N HA 0.407 5.148 4.740 0.000 0.000 0.270 468 N C 0.351 175.751 175.510 -0.183 0.000 1.385 468 N CA 0.616 53.538 53.050 -0.214 0.000 0.986 468 N CB 0.752 39.136 38.487 -0.170 0.000 1.261 468 N HN 0.413 nan 8.380 nan 0.000 0.495 469 G N 1.412 110.119 108.800 -0.156 0.000 2.825 469 G HA2 -0.172 3.789 3.960 0.000 0.000 0.686 469 G HA3 -0.172 3.789 3.960 0.000 0.000 0.686 469 G C -0.315 174.532 174.900 -0.088 0.000 1.362 469 G CA 0.103 45.146 45.100 -0.095 0.000 0.975 469 G HN 0.766 nan 8.290 nan 0.000 0.594 470 E N -0.562 119.653 120.200 0.025 0.000 3.994 470 E HA -0.083 4.267 4.350 0.000 0.000 0.187 470 E C 0.383 177.109 176.600 0.209 0.000 1.293 470 E CA 1.595 58.071 56.400 0.127 0.000 0.951 470 E CB -1.191 28.535 29.700 0.043 0.000 1.073 470 E HN 1.139 nan 8.360 nan 0.000 0.401 471 E N 0.716 121.102 120.200 0.310 0.000 2.502 471 E HA 0.214 4.564 4.350 0.000 0.000 0.206 471 E C -0.403 176.387 176.600 0.317 0.000 0.821 471 E CA 0.636 57.221 56.400 0.307 0.000 1.354 471 E CB 0.895 30.663 29.700 0.115 0.000 1.336 471 E HN 0.147 nan 8.360 nan 0.000 0.675 472 V N 3.387 123.453 119.914 0.253 0.000 2.488 472 V HA 0.336 4.456 4.120 0.000 0.000 0.277 472 V C -0.735 175.606 176.094 0.413 0.000 1.046 472 V CA 0.020 62.475 62.300 0.257 0.000 0.986 472 V CB -0.182 31.845 31.823 0.340 0.000 0.989 472 V HN 0.312 nan 8.190 nan 0.000 0.475 473 Y N 4.077 124.420 120.300 0.072 0.000 2.604 473 Y HA 0.661 5.212 4.550 0.000 0.000 0.331 473 Y C -3.085 172.665 175.900 -0.249 0.000 1.158 473 Y CA -3.385 54.571 58.100 -0.240 0.000 1.056 473 Y CB 1.183 39.555 38.460 -0.148 0.000 1.330 473 Y HN 0.401 nan 8.280 nan 0.000 0.457 474 P HA 0.133 nan 4.420 nan 0.000 0.265 474 P C -1.102 176.172 177.300 -0.042 0.000 1.222 474 P CA 0.066 63.121 63.100 -0.076 0.000 0.767 474 P CB 0.818 32.571 31.700 0.088 0.000 0.801 475 K N 3.135 123.478 120.400 -0.095 0.000 2.227 475 K HA 0.186 4.506 4.320 0.000 0.000 0.280 475 K C 0.345 176.937 176.600 -0.013 0.000 1.041 475 K CA -0.496 55.752 56.287 -0.065 0.000 0.905 475 K CB 0.512 32.935 32.500 -0.127 0.000 1.068 475 K HN 0.238 nan 8.250 nan 0.000 0.470 476 N N 1.938 120.648 118.700 0.016 0.000 2.918 476 N HA 0.078 4.818 4.740 0.000 0.000 0.247 476 N C -1.280 174.245 175.510 0.025 0.000 1.117 476 N CA 0.090 53.150 53.050 0.016 0.000 1.005 476 N CB 0.413 38.922 38.487 0.036 0.000 1.297 476 N HN 0.353 nan 8.380 nan 0.000 0.513 477 S N 1.509 117.232 115.700 0.038 0.000 2.751 477 S HA 0.748 5.218 4.470 0.000 0.000 0.310 477 S C -1.193 173.464 174.600 0.094 0.000 1.128 477 S CA -0.543 57.691 58.200 0.056 0.000 0.931 477 S CB 1.241 64.470 63.200 0.048 0.000 1.177 477 S HN 0.656 nan 8.310 nan 0.000 0.530 478 D N -0.576 119.855 120.400 0.051 0.000 10.377 478 D HA 0.422 5.062 4.640 0.000 0.000 0.330 478 D C -0.625 175.647 176.300 -0.046 0.000 3.150 478 D CA 0.799 54.812 54.000 0.020 0.000 2.679 478 D CB -0.715 40.152 40.800 0.112 0.000 1.303 478 D HN 0.892 nan 8.370 nan 0.000 0.957 482 F N 5.416 125.347 119.950 -0.033 0.000 2.716 482 F HA 0.546 5.074 4.527 0.000 0.000 0.354 482 F C -1.350 174.438 175.800 -0.021 0.000 1.168 482 F CA -1.317 56.667 58.000 -0.026 0.000 1.045 482 F CB 1.480 40.468 39.000 -0.021 0.000 1.311 482 F HN 0.691 nan 8.300 nan 0.000 0.477 483 D N 4.375 124.692 120.400 -0.138 0.000 2.362 483 D HA 0.271 4.911 4.640 0.000 0.000 0.247 483 D C 0.554 176.650 176.300 -0.340 0.000 1.050 483 D CA -0.036 53.812 54.000 -0.254 0.000 0.839 483 D CB 1.918 42.653 40.800 -0.108 0.000 1.283 483 D HN 0.659 nan 8.370 nan 0.000 0.477 484 D N 2.387 122.567 120.400 -0.366 0.000 3.624 484 D HA -0.278 4.362 4.640 0.000 0.000 0.198 484 D C 0.744 176.865 176.300 -0.298 0.000 1.553 484 D CA 2.688 56.524 54.000 -0.273 0.000 2.254 484 D CB -1.422 39.291 40.800 -0.145 0.000 1.308 484 D HN 0.986 nan 8.370 nan 0.000 0.404 485 G N 0.365 109.004 108.800 -0.269 0.000 4.496 485 G HA2 0.376 4.336 3.960 0.000 0.000 0.211 485 G HA3 0.376 4.336 3.960 0.000 0.000 0.211 485 G C 0.104 175.097 174.900 0.156 0.000 0.831 485 G CA 0.193 45.257 45.100 -0.060 0.000 0.815 485 G HN 0.450 nan 8.290 nan 0.000 0.528 486 I N 1.364 122.029 120.570 0.159 0.000 2.498 486 I HA 0.522 4.692 4.170 0.000 0.000 0.290 486 I C -1.003 175.364 176.117 0.417 0.000 1.032 486 I CA -1.116 60.322 61.300 0.230 0.000 1.073 486 I CB 2.482 40.536 38.000 0.089 0.000 1.251 486 I HN 0.019 nan 8.210 nan 0.000 0.426 487 L N 7.735 129.120 121.223 0.270 0.000 2.287 487 L HA 0.815 5.156 4.340 0.000 0.000 0.287 487 L C 0.361 177.258 176.870 0.044 0.000 1.022 487 L CA 1.123 56.047 54.840 0.140 0.000 0.814 487 L CB 0.852 42.812 42.059 -0.164 0.000 1.217 487 L HN 1.021 nan 8.230 nan 0.000 0.420 488 T N 1.590 116.168 114.554 0.039 0.000 14.225 488 T HA -0.139 4.212 4.350 0.000 0.000 0.419 488 T C 0.177 174.844 174.700 -0.055 0.000 1.442 488 T CA 0.355 62.444 62.100 -0.019 0.000 2.332 488 T CB -1.905 nan 68.868 nan 0.000 2.753 488 T HN 0.873 nan 8.240 nan 0.000 0.196 489 S N 1.058 116.707 115.700 -0.086 0.000 2.475 489 S HA 0.828 5.299 4.470 0.000 0.000 0.298 489 S C 0.260 174.787 174.600 -0.121 0.000 1.119 489 S CA 0.361 58.463 58.200 -0.164 0.000 1.085 489 S CB 1.307 64.377 63.200 -0.217 0.000 1.028 489 S HN 2.039 nan 8.310 nan 0.000 0.489 490 M N 3.377 122.894 119.600 -0.140 0.000 2.209 490 M HA 0.698 5.179 4.480 0.000 0.000 0.355 490 M C -0.890 175.381 176.300 -0.048 0.000 1.171 490 M CA -0.483 54.773 55.300 -0.073 0.000 1.069 490 M CB -0.174 nan 32.600 nan 0.000 1.622 490 M HN 0.790 nan 8.290 nan 0.000 0.459 491 L N 3.166 124.387 121.223 -0.004 0.000 2.349 491 L HA 0.582 4.922 4.340 0.000 0.000 0.278 491 L C 0.451 177.348 176.870 0.045 0.000 0.996 491 L CA -0.868 53.994 54.840 0.036 0.000 0.825 491 L CB 1.573 43.652 42.059 0.034 0.000 1.243 491 L HN 0.984 nan 8.230 nan 0.000 0.412 492 R N 2.570 123.110 120.500 0.066 0.000 2.643 492 R HA 0.202 4.542 4.340 0.000 0.000 0.270 492 R C -0.101 176.250 176.300 0.085 0.000 1.061 492 R CA -0.484 55.657 56.100 0.068 0.000 1.107 492 R CB 0.683 31.028 30.300 0.075 0.000 0.999 492 R HN 0.596 nan 8.270 nan 0.000 0.460 493 R N 2.729 123.277 120.500 0.080 0.000 2.538 493 R HA 0.116 4.457 4.340 0.000 0.000 0.282 493 R C 0.068 176.445 176.300 0.128 0.000 1.009 493 R CA 0.516 56.667 56.100 0.084 0.000 1.063 493 R CB 0.103 30.456 30.300 0.088 0.000 0.945 493 R HN 0.762 nan 8.270 nan 0.000 0.414 494 A N 1.758 124.645 122.820 0.112 0.000 1.786 494 A HA -0.137 4.183 4.320 0.000 0.000 0.237 494 A C 0.173 177.923 177.584 0.277 0.000 1.309 494 A CA 0.900 53.036 52.037 0.164 0.000 0.713 494 A CB -1.565 17.563 19.000 0.213 0.000 1.194 494 A HN 1.104 nan 8.150 nan 0.000 0.252 495 S N 2.620 118.454 115.700 0.223 0.000 2.570 495 S HA 0.745 5.215 4.470 0.000 0.000 0.270 495 S C -0.613 174.143 174.600 0.260 0.000 1.149 495 S CA -0.197 58.187 58.200 0.307 0.000 0.837 495 S CB 1.522 64.865 63.200 0.237 0.000 1.124 495 S HN 1.910 nan 8.310 nan 0.000 0.465 496 W N 2.568 123.942 121.300 0.123 0.000 2.469 496 W HA 0.660 5.321 4.660 0.000 0.000 0.320 496 W C -1.814 174.699 176.519 -0.009 0.000 1.086 496 W CA -0.556 56.819 57.345 0.050 0.000 1.211 496 W CB 1.268 30.772 29.460 0.073 0.000 1.298 496 W HN 0.830 nan 8.180 nan 0.000 0.525 497 N N 4.019 122.170 118.700 -0.916 0.000 2.533 497 N HA 0.293 5.034 4.740 0.000 0.000 0.289 497 N C -1.659 173.318 175.510 -0.889 0.000 1.103 497 N CA -0.400 52.227 53.050 -0.706 0.000 0.877 497 N CB 2.282 40.595 38.487 -0.291 0.000 1.419 497 N HN 0.118 nan 8.380 nan 0.000 0.517 498 V N 4.118 123.541 119.914 -0.818 0.000 2.293 498 V HA 0.486 4.606 4.120 0.000 0.000 0.275 498 V C -0.169 175.666 176.094 -0.431 0.000 1.021 498 V CA -0.563 61.384 62.300 -0.589 0.000 0.815 498 V CB 0.377 31.846 31.823 -0.589 0.000 1.025 498 V HN 0.522 nan 8.190 nan 0.000 0.448 499 I N 5.319 125.759 120.570 -0.216 0.000 2.339 499 I HA 0.572 4.742 4.170 0.000 0.000 0.290 499 I C 0.184 176.229 176.117 -0.120 0.000 0.994 499 I CA -0.507 60.739 61.300 -0.090 0.000 1.191 499 I CB 1.213 39.232 38.000 0.033 0.000 1.343 499 I HN 0.419 nan 8.210 nan 0.000 0.458 500 R N 6.737 127.154 120.500 -0.139 0.000 2.480 500 R HA 0.752 5.092 4.340 0.000 0.000 0.306 500 R C -0.859 175.370 176.300 -0.118 0.000 0.958 500 R CA -0.612 55.401 56.100 -0.145 0.000 0.861 500 R CB 2.237 32.412 30.300 -0.209 0.000 1.171 500 R HN 0.561 nan 8.270 nan 0.000 0.445 501 I N 0.000 120.502 120.570 -0.113 0.000 2.984 501 I HA 0.000 4.170 4.170 0.000 0.000 0.288 501 I CA 0.000 61.238 61.300 -0.103 0.000 1.566 501 I CB 0.000 37.855 38.000 -0.242 0.000 1.214 501 I HN 0.000 nan 8.210 nan 0.000 0.494