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 1y7b_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLIKNPILRG FNPDPSICRA DTDYYIATST FEWFPGVQIH HSKDLVNWHL DATA SEQUENCE VAHPLNRTSL LDMKGNPNSG GIWAPDLSYH DGKFWLIYTD VKVTDGMWKD DATA SEQUENCE CHNYLTTCES VDGVWSDPIT LNGSGFDASL FHDNDGKKYL VNMYWDQRTY DATA SEQUENCE NHNFYGIVLQ EYSDKEKKLI GKAKIIYKGT DIKYTEGPHI YHIGDYYYLF DATA SEQUENCE TAEGGTTYEH SETVARSKNI DGPYEIDPEY PLLTSWHDPR NSLQKCGHAS DATA SEQUENCE LVHTHTDEWY LAHLVGRPLP VGNQPVLEQR GYCPLGRETS IQRIEWVDNW DATA SEQUENCE PRVVGGKQGS VNVEAPKIPE VKWEKTYDEK DNFDSDKLNI NFQSLRIPLT DATA SEQUENCE ENIASLKAKK GNLRLYGKES LTSTFTQAFI ARRWQSFKFD ASTSVSFSPD DATA SEQUENCE TFQQAAGLTC YYNTENWSTI QVTWNEDKGR VIDIVCCDNF HFDMPLKSNV DATA SEQUENCE IPIPKDVEYI HLKVEVRVET YQYSYSFDGI NWSKVPAIFE SRKLSDDYVQ DATA SEQUENCE GGGFFTGAFV GINCIDITGN NKPADFDYFC YKEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 2 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 3 L N 1.924 123.154 121.223 0.011 0.000 2.334 3 L HA 0.635 4.975 4.340 -0.000 0.000 0.273 3 L C -0.471 176.421 176.870 0.036 0.000 1.013 3 L CA -0.800 54.060 54.840 0.033 0.000 0.816 3 L CB 1.509 43.592 42.059 0.039 0.000 1.278 3 L HN 0.581 nan 8.230 nan 0.000 0.431 4 I N 2.169 122.774 120.570 0.058 0.000 2.529 4 I HA 0.120 4.290 4.170 -0.000 0.000 0.284 4 I C -0.036 176.128 176.117 0.078 0.000 1.082 4 I CA -0.115 61.230 61.300 0.075 0.000 1.406 4 I CB 0.704 38.764 38.000 0.100 0.000 1.405 4 I HN 0.457 nan 8.210 nan 0.000 0.548 5 K N 5.210 125.657 120.400 0.077 0.000 2.389 5 K HA 0.303 4.623 4.320 -0.000 0.000 0.261 5 K C -0.724 175.913 176.600 0.062 0.000 1.014 5 K CA -0.599 55.729 56.287 0.068 0.000 0.920 5 K CB 0.679 33.216 32.500 0.062 0.000 1.149 5 K HN 0.421 nan 8.250 nan 0.000 0.444 6 N N 3.076 121.811 118.700 0.059 0.000 2.525 6 N HA 0.232 4.972 4.740 -0.000 0.000 0.271 6 N C -2.465 173.068 175.510 0.039 0.000 1.194 6 N CA -1.473 51.597 53.050 0.034 0.000 0.964 6 N CB 0.675 39.188 38.487 0.044 0.000 1.126 6 N HN 0.246 nan 8.380 nan 0.000 0.452 7 P HA 0.216 nan 4.420 nan 0.000 0.278 7 P C 0.897 178.153 177.300 -0.073 0.000 1.238 7 P CA -0.358 62.712 63.100 -0.050 0.000 0.794 7 P CB 0.658 32.324 31.700 -0.056 0.000 0.955 8 I N -0.511 119.966 120.570 -0.155 0.000 2.584 8 I HA 0.081 4.251 4.170 -0.000 0.000 0.255 8 I C 0.176 176.114 176.117 -0.299 0.000 1.145 8 I CA 0.964 62.149 61.300 -0.192 0.000 1.462 8 I CB -0.340 37.451 38.000 -0.348 0.000 1.102 8 I HN 0.060 nan 8.210 nan 0.000 0.433 9 L N 2.394 123.385 121.223 -0.388 0.000 2.319 9 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 9 L C -0.266 176.458 176.870 -0.243 0.000 1.005 9 L CA -0.446 54.148 54.840 -0.410 0.000 0.828 9 L CB 1.467 43.119 42.059 -0.677 0.000 1.227 9 L HN 0.092 nan 8.230 nan 0.000 0.415 10 R N 1.343 121.749 120.500 -0.157 0.000 2.573 10 R HA 0.742 5.082 4.340 -0.000 0.000 0.272 10 R C 0.525 176.755 176.300 -0.116 0.000 1.009 10 R CA 0.175 56.210 56.100 -0.107 0.000 1.059 10 R CB 1.556 31.816 30.300 -0.066 0.000 1.112 10 R HN 0.834 nan 8.270 nan 0.000 0.517 11 G N 1.371 110.114 108.800 -0.094 0.000 2.749 11 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.242 11 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.242 11 G C -0.561 174.321 174.900 -0.030 0.000 1.364 11 G CA -0.107 44.946 45.100 -0.079 0.000 0.888 11 G HN 0.612 nan 8.290 nan 0.000 0.566 12 F N 2.400 122.237 119.950 -0.189 0.000 2.495 12 F HA 0.411 4.938 4.527 -0.000 0.000 0.370 12 F C 0.549 176.313 175.800 -0.060 0.000 1.117 12 F CA -0.264 57.669 58.000 -0.111 0.000 1.060 12 F CB -0.338 38.577 39.000 -0.142 0.000 1.065 12 F HN 0.363 nan 8.300 nan 0.000 0.571 13 N N 7.202 125.789 118.700 -0.188 0.000 2.732 13 N HA 0.199 4.939 4.740 -0.000 0.000 0.230 13 N C -3.026 172.402 175.510 -0.137 0.000 1.487 13 N CA -0.688 52.192 53.050 -0.284 0.000 0.765 13 N CB 1.565 39.900 38.487 -0.254 0.000 1.384 13 N HN 0.286 nan 8.380 nan 0.000 0.530 14 P HA 0.339 nan 4.420 nan 0.000 0.281 14 P C -0.667 176.623 177.300 -0.016 0.000 1.281 14 P CA -0.025 63.096 63.100 0.034 0.000 0.811 14 P CB 0.759 32.556 31.700 0.163 0.000 1.154 15 D N -2.000 118.381 120.400 -0.032 0.000 2.735 15 D HA -0.113 4.527 4.640 -0.000 0.000 0.235 15 D C -2.035 174.307 176.300 0.070 0.000 1.175 15 D CA 0.438 54.371 54.000 -0.113 0.000 0.683 15 D CB -1.554 39.044 40.800 -0.337 0.000 1.008 15 D HN 0.332 nan 8.370 nan 0.000 0.416 16 P HA 0.059 nan 4.420 nan 0.000 0.271 16 P C -0.207 177.203 177.300 0.184 0.000 1.226 16 P CA 0.044 63.195 63.100 0.085 0.000 0.765 16 P CB 1.352 33.058 31.700 0.011 0.000 0.835 17 S N 4.400 120.200 115.700 0.167 0.000 2.474 17 S HA 0.401 4.871 4.470 -0.000 0.000 0.320 17 S C -0.184 174.535 174.600 0.198 0.000 1.067 17 S CA -0.873 57.440 58.200 0.189 0.000 1.127 17 S CB -0.540 62.786 63.200 0.210 0.000 0.971 17 S HN 0.426 nan 8.310 nan 0.000 0.472 18 I N 4.765 125.459 120.570 0.206 0.000 2.440 18 I HA 0.625 4.795 4.170 -0.000 0.000 0.294 18 I C -0.597 175.723 176.117 0.339 0.000 0.995 18 I CA -0.382 61.084 61.300 0.276 0.000 1.306 18 I CB 1.015 39.173 38.000 0.263 0.000 1.407 18 I HN 0.751 nan 8.210 nan 0.000 0.501 19 C N 7.944 127.500 119.300 0.428 0.000 2.608 19 C HA 0.508 4.968 4.460 -0.000 0.000 0.325 19 C C -0.609 174.633 174.990 0.421 0.000 1.147 19 C CA -0.671 58.614 59.018 0.445 0.000 1.359 19 C CB 1.294 29.342 27.740 0.514 0.000 1.912 19 C HN 0.951 nan 8.230 nan 0.000 0.466 20 R N 4.097 124.767 120.500 0.283 0.000 2.346 20 R HA 0.723 5.063 4.340 -0.000 0.000 0.311 20 R C -0.644 175.636 176.300 -0.034 0.000 0.983 20 R CA -0.076 56.014 56.100 -0.017 0.000 0.880 20 R CB 1.310 31.590 30.300 -0.034 0.000 1.100 20 R HN 0.917 nan 8.270 nan 0.000 0.453 21 A N 4.620 127.308 122.820 -0.220 0.000 2.483 21 A HA 0.310 4.630 4.320 -0.000 0.000 0.308 21 A C -0.133 177.200 177.584 -0.419 0.000 1.291 21 A CA -0.364 51.340 52.037 -0.556 0.000 0.774 21 A CB 0.549 19.026 19.000 -0.871 0.000 1.134 21 A HN 1.049 nan 8.150 nan 0.000 0.471 22 D N 1.494 121.724 120.400 -0.284 0.000 4.230 22 D HA -0.275 4.365 4.640 -0.000 0.000 0.138 22 D C 1.198 177.274 176.300 -0.373 0.000 0.772 22 D CA 3.696 57.551 54.000 -0.242 0.000 1.136 22 D CB -0.926 39.755 40.800 -0.198 0.000 0.547 22 D HN 1.010 nan 8.370 nan 0.000 0.537 23 T N -1.768 112.546 114.554 -0.401 0.000 3.134 23 T HA 0.334 4.684 4.350 -0.000 0.000 0.260 23 T C -0.107 174.374 174.700 -0.365 0.000 1.027 23 T CA -0.035 61.752 62.100 -0.522 0.000 0.913 23 T CB 0.081 68.601 68.868 -0.580 0.000 1.046 23 T HN 0.247 nan 8.240 nan 0.000 0.553 24 D N 1.225 121.396 120.400 -0.382 0.000 2.193 24 D HA 0.357 4.997 4.640 -0.000 0.000 0.249 24 D C -1.064 174.820 176.300 -0.693 0.000 1.034 24 D CA -0.214 53.591 54.000 -0.326 0.000 0.902 24 D CB 1.243 41.986 40.800 -0.094 0.000 1.182 24 D HN 0.310 nan 8.370 nan 0.000 0.436 25 Y N 0.762 120.851 120.300 -0.351 0.000 2.393 25 Y HA 0.381 4.931 4.550 -0.000 0.000 0.341 25 Y C -0.501 175.234 175.900 -0.274 0.000 0.988 25 Y CA -0.795 57.199 58.100 -0.176 0.000 1.078 25 Y CB 1.335 39.727 38.460 -0.113 0.000 1.203 25 Y HN 0.241 nan 8.280 nan 0.000 0.453 26 Y N 2.528 123.090 120.300 0.436 0.000 2.545 26 Y HA 0.703 5.253 4.550 -0.000 0.000 0.348 26 Y C -0.664 175.488 175.900 0.420 0.000 1.002 26 Y CA -1.248 57.111 58.100 0.431 0.000 1.039 26 Y CB 1.997 40.619 38.460 0.270 0.000 1.271 26 Y HN 0.349 nan 8.280 nan 0.000 0.467 27 I N 2.209 123.075 120.570 0.493 0.000 2.478 27 I HA 0.592 4.762 4.170 -0.000 0.000 0.287 27 I C -0.643 175.583 176.117 0.183 0.000 1.042 27 I CA -0.890 60.549 61.300 0.231 0.000 1.067 27 I CB 1.663 39.621 38.000 -0.069 0.000 1.233 27 I HN 0.729 nan 8.210 nan 0.000 0.431 28 A N 4.517 127.422 122.820 0.141 0.000 2.331 28 A HA 0.800 5.120 4.320 -0.000 0.000 0.283 28 A C 0.095 177.693 177.584 0.024 0.000 1.142 28 A CA -0.238 51.831 52.037 0.054 0.000 0.812 28 A CB 0.560 19.587 19.000 0.045 0.000 1.074 28 A HN 0.711 nan 8.150 nan 0.000 0.497 29 T N -0.637 113.897 114.554 -0.033 0.000 2.916 29 T HA 0.689 5.039 4.350 -0.000 0.000 0.292 29 T C 0.051 174.683 174.700 -0.113 0.000 1.055 29 T CA -0.158 61.898 62.100 -0.072 0.000 1.009 29 T CB 1.166 69.962 68.868 -0.119 0.000 1.118 29 T HN 1.107 nan 8.240 nan 0.000 0.497 30 S N 0.524 116.157 115.700 -0.111 0.000 2.580 30 S HA 0.460 4.930 4.470 -0.000 0.000 0.274 30 S C 0.980 175.541 174.600 -0.064 0.000 1.329 30 S CA -0.047 58.058 58.200 -0.157 0.000 1.036 30 S CB 0.711 63.736 63.200 -0.292 0.000 0.919 30 S HN 1.121 nan 8.310 nan 0.000 0.515 31 T N -2.041 112.526 114.554 0.022 0.000 3.016 31 T HA 0.332 4.682 4.350 -0.000 0.000 0.271 31 T C 0.484 175.620 174.700 0.728 0.000 0.968 31 T CA -0.242 62.097 62.100 0.399 0.000 0.891 31 T CB -0.836 68.152 68.868 0.201 0.000 1.149 31 T HN 0.552 nan 8.240 nan 0.000 0.524 32 F N 2.736 122.919 119.950 0.389 0.000 2.512 32 F HA -0.344 4.183 4.527 -0.000 0.000 0.290 32 F C 1.830 177.765 175.800 0.225 0.000 1.459 32 F CA 1.905 60.104 58.000 0.331 0.000 1.366 32 F CB -1.105 38.074 39.000 0.297 0.000 3.242 32 F HN 0.321 nan 8.300 nan 0.000 0.190 33 E N 0.604 120.985 120.200 0.300 0.000 2.511 33 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 33 E C -0.098 176.439 176.600 -0.106 0.000 1.066 33 E CA 0.594 56.997 56.400 0.005 0.000 0.871 33 E CB -0.381 29.202 29.700 -0.195 0.000 0.863 33 E HN 0.501 nan 8.360 nan 0.000 0.520 34 W N 0.972 122.359 121.300 0.145 0.000 2.316 34 W HA 0.396 5.056 4.660 0.000 0.000 0.311 34 W C -0.302 176.265 176.519 0.080 0.000 1.217 34 W CA -0.752 56.631 57.345 0.064 0.000 1.199 34 W CB 0.510 30.042 29.460 0.119 0.000 1.202 34 W HN -0.115 nan 8.180 nan 0.000 0.528 35 F N 6.242 126.267 119.950 0.125 0.000 2.495 35 F HA 0.537 5.064 4.527 -0.000 0.000 0.327 35 F C -1.876 173.887 175.800 -0.061 0.000 1.103 35 F CA -2.959 55.041 58.000 -0.000 0.000 0.949 35 F CB 1.406 40.371 39.000 -0.058 0.000 1.142 35 F HN 0.072 nan 8.300 nan 0.000 0.457 36 P HA 0.266 nan 4.420 nan 0.000 0.276 36 P C -0.632 176.307 177.300 -0.601 0.000 1.252 36 P CA -0.254 62.145 63.100 -1.168 0.000 0.802 36 P CB 1.032 32.273 31.700 -0.765 0.000 1.035 37 G N -0.243 108.187 108.800 -0.617 0.000 2.425 37 G HA2 0.475 4.435 3.960 -0.000 0.000 0.302 37 G HA3 0.475 4.435 3.960 -0.000 0.000 0.302 37 G C -0.630 174.116 174.900 -0.256 0.000 1.159 37 G CA -0.751 44.166 45.100 -0.305 0.000 0.865 37 G HN 0.430 nan 8.290 nan 0.000 0.515 38 V N 0.557 120.371 119.914 -0.166 0.000 3.559 38 V HA -0.186 3.934 4.120 -0.000 0.000 0.476 38 V C 0.151 176.106 176.094 -0.232 0.000 0.682 38 V CA 0.235 62.415 62.300 -0.201 0.000 1.988 38 V CB -1.338 30.305 31.823 -0.299 0.000 2.423 38 V HN 0.940 nan 8.190 nan 0.000 0.500 39 Q N 4.334 124.002 119.800 -0.220 0.000 2.304 39 Q HA 0.607 4.947 4.340 -0.000 0.000 0.260 39 Q C -0.134 175.653 176.000 -0.354 0.000 0.965 39 Q CA -0.130 55.408 55.803 -0.442 0.000 0.898 39 Q CB 2.025 30.597 28.738 -0.275 0.000 1.196 39 Q HN 0.739 nan 8.270 nan 0.000 0.402 40 I N 2.932 123.213 120.570 -0.481 0.000 2.389 40 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 40 I C -0.669 175.291 176.117 -0.262 0.000 0.999 40 I CA -0.693 60.470 61.300 -0.229 0.000 1.129 40 I CB 1.187 39.069 38.000 -0.197 0.000 1.288 40 I HN 0.562 nan 8.210 nan 0.000 0.444 41 H N 3.839 122.923 119.070 0.022 0.000 2.533 41 H HA 0.476 5.032 4.556 -0.000 0.000 0.343 41 H C -0.644 174.895 175.328 0.353 0.000 1.160 41 H CA -0.440 55.683 56.048 0.126 0.000 1.218 41 H CB 1.384 31.254 29.762 0.180 0.000 1.566 41 H HN 0.487 nan 8.280 nan 0.000 0.522 42 H N 0.552 119.730 119.070 0.180 0.000 2.679 42 H HA 0.621 5.177 4.556 -0.000 0.000 0.367 42 H C -1.108 174.109 175.328 -0.186 0.000 1.162 42 H CA -0.604 55.390 56.048 -0.091 0.000 1.181 42 H CB 1.942 31.489 29.762 -0.358 0.000 1.693 42 H HN 0.561 nan 8.280 nan 0.000 0.538 43 S N 2.291 117.266 115.700 -1.209 0.000 2.537 43 S HA 0.242 4.712 4.470 -0.000 0.000 0.270 43 S C -0.061 174.103 174.600 -0.728 0.000 1.142 43 S CA -0.767 56.807 58.200 -1.044 0.000 0.870 43 S CB 1.656 63.674 63.200 -1.970 0.000 1.112 43 S HN 0.708 nan 8.310 nan 0.000 0.466 44 K N 1.472 121.704 120.400 -0.280 0.000 2.323 44 K HA 0.142 4.462 4.320 -0.000 0.000 0.197 44 K C 0.355 176.884 176.600 -0.118 0.000 1.043 44 K CA 1.067 57.302 56.287 -0.087 0.000 0.997 44 K CB 0.018 32.506 32.500 -0.021 0.000 0.807 44 K HN 0.811 nan 8.250 nan 0.000 0.497 45 D N -1.079 119.138 120.400 -0.306 0.000 2.520 45 D HA 0.076 4.716 4.640 -0.000 0.000 0.223 45 D C 0.902 176.957 176.300 -0.408 0.000 1.186 45 D CA -0.194 53.615 54.000 -0.318 0.000 0.821 45 D CB 0.043 40.687 40.800 -0.260 0.000 1.072 45 D HN 0.010 nan 8.370 nan 0.000 0.518 46 L N -0.827 120.085 121.223 -0.519 0.000 5.174 46 L HA -0.291 4.049 4.340 -0.000 0.000 0.420 46 L C 1.180 178.068 176.870 0.030 0.000 0.973 46 L CA 0.810 55.490 54.840 -0.267 0.000 1.381 46 L CB -1.637 40.208 42.059 -0.356 0.000 1.819 46 L HN 0.092 nan 8.230 nan 0.000 0.645 47 V N -1.369 118.466 119.914 -0.133 0.000 2.492 47 V HA 0.109 4.229 4.120 -0.000 0.000 0.241 47 V C 1.107 177.240 176.094 0.065 0.000 1.041 47 V CA 1.486 63.790 62.300 0.005 0.000 1.057 47 V CB -0.034 31.745 31.823 -0.072 0.000 0.711 47 V HN 0.340 nan 8.190 nan 0.000 0.468 48 N N -0.475 118.137 118.700 -0.148 0.000 2.392 48 N HA 0.331 5.071 4.740 -0.000 0.000 0.283 48 N C -1.665 173.828 175.510 -0.028 0.000 1.003 48 N CA -0.249 52.801 53.050 0.000 0.000 0.892 48 N CB 1.775 40.164 38.487 -0.164 0.000 1.193 48 N HN 0.262 nan 8.380 nan 0.000 0.487 49 W N 0.495 121.999 121.300 0.340 0.000 2.864 49 W HA 0.374 5.034 4.660 -0.000 0.000 0.343 49 W C 0.179 176.866 176.519 0.279 0.000 1.109 49 W CA -0.567 56.942 57.345 0.273 0.000 1.192 49 W CB 0.991 30.515 29.460 0.107 0.000 1.426 49 W HN 0.515 nan 8.180 nan 0.000 0.529 50 H N -0.123 118.982 119.070 0.059 0.000 2.894 50 H HA 0.650 5.206 4.556 -0.000 0.000 0.367 50 H C -1.480 173.851 175.328 0.004 0.000 1.144 50 H CA -1.526 54.504 56.048 -0.030 0.000 1.180 50 H CB 1.633 31.186 29.762 -0.348 0.000 1.758 50 H HN 0.391 nan 8.280 nan 0.000 0.541 51 L N 4.050 125.237 121.223 -0.060 0.000 2.418 51 L HA 0.124 4.464 4.340 -0.000 0.000 0.274 51 L C 0.510 177.133 176.870 -0.410 0.000 1.135 51 L CA 0.219 54.805 54.840 -0.424 0.000 0.870 51 L CB 0.943 42.783 42.059 -0.365 0.000 1.154 51 L HN 0.810 nan 8.230 nan 0.000 0.462 52 V N 2.000 121.638 119.914 -0.459 0.000 3.562 52 V HA 0.816 4.936 4.120 -0.000 0.000 0.270 52 V C 0.382 176.306 176.094 -0.283 0.000 1.418 52 V CA 0.453 62.527 62.300 -0.377 0.000 1.033 52 V CB -0.329 31.226 31.823 -0.446 0.000 0.820 52 V HN 0.946 nan 8.190 nan 0.000 0.441 53 A N -0.247 122.351 122.820 -0.370 0.000 2.605 53 A HA 0.837 5.157 4.320 -0.000 0.000 0.294 53 A C -1.656 175.599 177.584 -0.548 0.000 1.062 53 A CA -0.501 51.357 52.037 -0.299 0.000 0.682 53 A CB 1.045 19.925 19.000 -0.201 0.000 1.278 53 A HN 0.557 nan 8.150 nan 0.000 0.410 54 H N 1.586 120.527 119.070 -0.215 0.000 2.854 54 H HA 0.382 4.938 4.556 -0.000 0.000 0.275 54 H C -2.292 172.830 175.328 -0.344 0.000 1.198 54 H CA -1.359 54.516 56.048 -0.289 0.000 1.489 54 H CB 1.399 30.995 29.762 -0.277 0.000 1.519 54 H HN 0.383 nan 8.280 nan 0.000 0.503 55 P HA -0.142 nan 4.420 nan 0.000 0.218 55 P C 0.098 177.078 177.300 -0.533 0.000 1.148 55 P CA 1.106 63.796 63.100 -0.683 0.000 0.822 55 P CB 0.477 31.221 31.700 -1.594 0.000 0.784 56 L N 0.807 121.701 121.223 -0.548 0.000 2.422 56 L HA 0.186 4.526 4.340 -0.000 0.000 0.256 56 L C 0.626 177.174 176.870 -0.537 0.000 1.202 56 L CA -0.203 54.319 54.840 -0.531 0.000 1.119 56 L CB -0.582 41.091 42.059 -0.643 0.000 1.383 56 L HN 0.063 nan 8.230 nan 0.000 0.411 57 N N 1.794 120.306 118.700 -0.313 0.000 2.235 57 N HA 0.074 4.814 4.740 -0.000 0.000 0.231 57 N C 0.019 175.614 175.510 0.142 0.000 1.177 57 N CA -0.570 52.337 53.050 -0.239 0.000 0.874 57 N CB 0.536 38.944 38.487 -0.132 0.000 1.097 57 N HN 0.516 nan 8.380 nan 0.000 0.518 58 R N -2.548 118.060 120.500 0.179 0.000 2.740 58 R HA 0.482 4.822 4.340 -0.000 0.000 0.273 58 R C -0.427 175.980 176.300 0.179 0.000 0.998 58 R CA -0.678 55.543 56.100 0.201 0.000 0.900 58 R CB 0.332 30.685 30.300 0.089 0.000 1.223 58 R HN -0.234 nan 8.270 nan 0.000 0.466 59 T N 0.699 115.308 114.554 0.093 0.000 2.759 59 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 59 T C 1.805 176.515 174.700 0.016 0.000 1.042 59 T CA 2.426 64.543 62.100 0.029 0.000 1.140 59 T CB -0.313 68.535 68.868 -0.034 0.000 0.864 59 T HN 0.766 nan 8.240 nan 0.000 0.455 60 S N 1.519 117.227 115.700 0.013 0.000 2.400 60 S HA -0.047 4.423 4.470 -0.000 0.000 0.232 60 S C 2.007 176.598 174.600 -0.015 0.000 1.025 60 S CA 0.963 59.162 58.200 -0.002 0.000 0.993 60 S CB -0.701 62.506 63.200 0.011 0.000 0.808 60 S HN 0.439 nan 8.310 nan 0.000 0.478 61 L N -0.452 120.770 121.223 -0.001 0.000 2.162 61 L HA 0.357 4.697 4.340 -0.000 0.000 0.205 61 L C 0.319 177.160 176.870 -0.048 0.000 1.086 61 L CA 0.426 55.249 54.840 -0.028 0.000 0.778 61 L CB 0.073 42.076 42.059 -0.094 0.000 0.928 61 L HN 0.315 nan 8.230 nan 0.000 0.446 62 L N -0.045 121.182 121.223 0.007 0.000 2.611 62 L HA 0.393 4.733 4.340 -0.000 0.000 0.263 62 L C -1.637 175.303 176.870 0.117 0.000 0.969 62 L CA -0.324 54.554 54.840 0.063 0.000 0.894 62 L CB 1.334 43.415 42.059 0.037 0.000 1.229 62 L HN -0.180 nan 8.230 nan 0.000 0.416 63 D N 5.423 125.849 120.400 0.044 0.000 2.461 63 D HA 0.410 5.050 4.640 -0.000 0.000 0.240 63 D C -0.054 176.243 176.300 -0.005 0.000 1.094 63 D CA -0.123 53.875 54.000 -0.002 0.000 0.868 63 D CB 0.890 41.675 40.800 -0.025 0.000 1.062 63 D HN 0.629 nan 8.370 nan 0.000 0.530 64 M N 2.182 121.764 119.600 -0.031 0.000 2.496 64 M HA 0.140 4.620 4.480 -0.000 0.000 0.330 64 M C 0.618 176.825 176.300 -0.154 0.000 1.133 64 M CA -0.478 54.793 55.300 -0.047 0.000 0.964 64 M CB 0.480 33.088 32.600 0.012 0.000 1.401 64 M HN 0.105 nan 8.290 nan 0.000 0.520 65 K N 1.430 121.718 120.400 -0.186 0.000 2.453 65 K HA 0.138 4.457 4.320 -0.000 0.000 0.280 65 K C 1.100 177.403 176.600 -0.495 0.000 1.045 65 K CA 1.271 57.378 56.287 -0.301 0.000 1.059 65 K CB 0.215 32.615 32.500 -0.165 0.000 0.901 65 K HN 0.507 nan 8.250 nan 0.000 0.475 66 G N 2.732 110.975 108.800 -0.929 0.000 2.179 66 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 66 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 66 G C -0.110 174.552 174.900 -0.396 0.000 0.977 66 G CA 0.166 44.644 45.100 -1.037 0.000 0.641 66 G HN 0.695 nan 8.290 nan 0.000 0.533 67 N N 2.214 120.761 118.700 -0.256 0.000 2.441 67 N HA 0.414 5.154 4.740 -0.000 0.000 0.251 67 N C -1.765 173.704 175.510 -0.069 0.000 1.242 67 N CA -0.800 52.187 53.050 -0.106 0.000 0.898 67 N CB 0.730 39.190 38.487 -0.044 0.000 1.100 67 N HN 0.244 nan 8.380 nan 0.000 0.443 68 P HA 0.035 nan 4.420 nan 0.000 0.272 68 P C -0.585 176.745 177.300 0.049 0.000 1.230 68 P CA -0.256 62.861 63.100 0.027 0.000 0.788 68 P CB 0.509 32.241 31.700 0.053 0.000 0.949 69 N N 0.584 119.310 118.700 0.043 0.000 2.356 69 N HA -0.050 4.690 4.740 -0.000 0.000 0.252 69 N C 0.708 176.267 175.510 0.082 0.000 1.241 69 N CA 0.651 53.724 53.050 0.039 0.000 0.861 69 N CB -0.511 38.002 38.487 0.044 0.000 1.075 69 N HN 0.362 nan 8.380 nan 0.000 0.461 70 S N -1.469 114.285 115.700 0.090 0.000 3.358 70 S HA -0.163 4.307 4.470 -0.000 0.000 0.309 70 S C 0.924 175.897 174.600 0.621 0.000 1.247 70 S CA 1.077 59.386 58.200 0.181 0.000 0.961 70 S CB -1.318 61.786 63.200 -0.159 0.000 1.074 70 S HN 0.905 nan 8.310 nan 0.000 0.625 71 G N 0.064 109.152 108.800 0.480 0.000 2.582 71 G HA2 0.669 4.629 3.960 -0.000 0.000 0.232 71 G HA3 0.669 4.629 3.960 -0.000 0.000 0.232 71 G C 0.912 176.099 174.900 0.478 0.000 1.458 71 G CA 0.256 45.650 45.100 0.490 0.000 1.062 71 G HN 1.481 nan 8.290 nan 0.000 0.566 72 G N -0.767 108.178 108.800 0.241 0.000 2.574 72 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.286 72 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.286 72 G C 0.165 175.202 174.900 0.228 0.000 1.212 72 G CA 0.142 45.365 45.100 0.204 0.000 0.979 72 G HN 0.835 nan 8.290 nan 0.000 0.557 73 I N 1.302 121.951 120.570 0.131 0.000 2.406 73 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 73 I C 0.585 176.511 176.117 -0.318 0.000 1.101 73 I CA -0.325 60.977 61.300 0.003 0.000 1.334 73 I CB -0.586 37.391 38.000 -0.038 0.000 1.421 73 I HN 0.410 nan 8.210 nan 0.000 0.513 74 W N 4.467 125.485 121.300 -0.470 0.000 1.940 74 W HA 0.491 5.151 4.660 0.000 0.000 0.516 74 W C 0.710 177.024 176.519 -0.341 0.000 2.058 74 W CA -0.678 56.316 57.345 -0.586 0.000 2.332 74 W CB -0.177 29.137 29.460 -0.244 0.000 1.870 74 W HN 0.501 nan 8.180 nan 0.000 0.766 75 A N 4.076 126.927 122.820 0.052 0.000 2.573 75 A HA 0.161 4.481 4.320 -0.000 0.000 0.250 75 A C -1.939 175.738 177.584 0.155 0.000 1.049 75 A CA -0.416 51.649 52.037 0.046 0.000 0.767 75 A CB -1.340 17.726 19.000 0.110 0.000 0.965 75 A HN 0.204 nan 8.150 nan 0.000 0.514 76 P HA 0.443 nan 4.420 nan 0.000 0.280 76 P C -1.149 176.293 177.300 0.237 0.000 1.272 76 P CA -0.363 62.833 63.100 0.161 0.000 0.819 76 P CB 1.366 33.107 31.700 0.068 0.000 1.122 77 D N 0.233 120.781 120.400 0.247 0.000 2.575 77 D HA 0.411 5.051 4.640 -0.000 0.000 0.250 77 D C -1.591 174.881 176.300 0.286 0.000 1.279 77 D CA -0.444 53.730 54.000 0.290 0.000 0.925 77 D CB 0.541 41.535 40.800 0.323 0.000 1.261 77 D HN 0.047 nan 8.370 nan 0.000 0.567 78 L N 3.764 125.163 121.223 0.293 0.000 2.313 78 L HA 0.745 5.085 4.340 -0.000 0.000 0.283 78 L C -0.810 176.322 176.870 0.438 0.000 1.013 78 L CA -0.151 54.910 54.840 0.368 0.000 0.816 78 L CB 1.350 43.599 42.059 0.316 0.000 1.236 78 L HN 0.504 nan 8.230 nan 0.000 0.419 79 S N 3.549 119.578 115.700 0.549 0.000 2.667 79 S HA 0.690 5.160 4.470 -0.000 0.000 0.292 79 S C -1.256 173.697 174.600 0.589 0.000 1.126 79 S CA -0.686 57.827 58.200 0.521 0.000 0.881 79 S CB 1.593 65.083 63.200 0.483 0.000 1.132 79 S HN 0.567 nan 8.310 nan 0.000 0.492 80 Y N 0.417 120.852 120.300 0.224 0.000 2.373 80 Y HA 0.699 5.249 4.550 0.000 0.000 0.336 80 Y C -0.974 174.919 175.900 -0.012 0.000 0.979 80 Y CA -0.247 57.857 58.100 0.007 0.000 1.080 80 Y CB 1.513 39.824 38.460 -0.249 0.000 1.190 80 Y HN 1.125 nan 8.280 nan 0.000 0.446 81 H N 3.513 122.222 119.070 -0.602 0.000 3.094 81 H HA 0.253 4.809 4.556 -0.000 0.000 0.335 81 H C -1.132 174.041 175.328 -0.260 0.000 1.254 81 H CA -0.396 55.337 56.048 -0.525 0.000 1.240 81 H CB 1.207 30.381 29.762 -0.980 0.000 1.936 81 H HN 0.716 nan 8.280 nan 0.000 0.536 82 D N 3.195 123.394 120.400 -0.335 0.000 2.701 82 D HA -0.188 4.452 4.640 -0.000 0.000 0.235 82 D C 1.089 177.259 176.300 -0.218 0.000 1.155 82 D CA 1.766 55.690 54.000 -0.127 0.000 0.649 82 D CB -1.442 39.459 40.800 0.169 0.000 1.050 82 D HN 1.155 nan 8.370 nan 0.000 0.425 83 G N 0.022 108.553 108.800 -0.448 0.000 2.168 83 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.263 83 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.263 83 G C 0.282 174.923 174.900 -0.431 0.000 0.977 83 G CA 1.373 46.251 45.100 -0.371 0.000 0.659 83 G HN 0.852 nan 8.290 nan 0.000 0.533 84 K N -1.391 118.621 120.400 -0.646 0.000 2.522 84 K HA 0.762 5.082 4.320 -0.000 0.000 0.275 84 K C -0.906 175.382 176.600 -0.519 0.000 1.006 84 K CA -1.407 54.585 56.287 -0.493 0.000 0.890 84 K CB 1.093 33.328 32.500 -0.441 0.000 1.475 84 K HN -0.025 nan 8.250 nan 0.000 0.441 85 F N 0.675 120.548 119.950 -0.129 0.000 2.384 85 F HA 0.404 4.931 4.527 -0.000 0.000 0.338 85 F C -0.596 175.192 175.800 -0.020 0.000 1.103 85 F CA 0.049 58.115 58.000 0.110 0.000 1.157 85 F CB 0.797 39.846 39.000 0.081 0.000 1.167 85 F HN 0.367 nan 8.300 nan 0.000 0.529 86 W N 4.886 126.471 121.300 0.475 0.000 2.656 86 W HA 0.636 5.296 4.660 -0.000 0.000 0.327 86 W C -1.416 175.397 176.519 0.490 0.000 1.041 86 W CA -0.814 56.800 57.345 0.449 0.000 1.229 86 W CB 1.461 31.139 29.460 0.363 0.000 1.397 86 W HN 0.164 nan 8.180 nan 0.000 0.479 87 L N 5.462 127.074 121.223 0.649 0.000 2.376 87 L HA 0.615 4.955 4.340 -0.000 0.000 0.275 87 L C -1.212 175.873 176.870 0.359 0.000 0.987 87 L CA -0.804 54.263 54.840 0.378 0.000 0.828 87 L CB 0.663 42.712 42.059 -0.016 0.000 1.249 87 L HN 0.216 nan 8.230 nan 0.000 0.409 88 I N 6.193 126.944 120.570 0.301 0.000 2.353 88 I HA 0.385 4.555 4.170 -0.000 0.000 0.293 88 I C -0.422 175.868 176.117 0.288 0.000 0.992 88 I CA -0.382 61.055 61.300 0.228 0.000 1.268 88 I CB 0.894 38.991 38.000 0.162 0.000 1.387 88 I HN 0.707 nan 8.210 nan 0.000 0.478 89 Y N 2.553 122.926 120.300 0.122 0.000 2.609 89 Y HA 0.786 5.336 4.550 -0.000 0.000 0.342 89 Y C -0.766 175.230 175.900 0.161 0.000 1.058 89 Y CA -1.144 57.022 58.100 0.110 0.000 1.055 89 Y CB 1.406 39.895 38.460 0.050 0.000 1.292 89 Y HN 0.384 nan 8.280 nan 0.000 0.476 90 T N 2.135 116.845 114.554 0.260 0.000 2.841 90 T HA 0.254 4.604 4.350 -0.000 0.000 0.285 90 T C -1.850 172.957 174.700 0.180 0.000 0.991 90 T CA -0.542 61.637 62.100 0.131 0.000 0.966 90 T CB 1.176 70.097 68.868 0.088 0.000 0.962 90 T HN 0.679 nan 8.240 nan 0.000 0.438 91 D N 3.054 123.572 120.400 0.196 0.000 2.412 91 D HA 0.354 4.994 4.640 -0.000 0.000 0.224 91 D C -0.516 175.779 176.300 -0.009 0.000 1.093 91 D CA -0.445 53.662 54.000 0.178 0.000 0.850 91 D CB 0.838 41.834 40.800 0.328 0.000 1.046 91 D HN 0.166 nan 8.370 nan 0.000 0.507 92 V N 6.032 125.854 119.914 -0.152 0.000 2.406 92 V HA 0.191 4.311 4.120 -0.000 0.000 0.272 92 V C 1.294 177.294 176.094 -0.158 0.000 1.043 92 V CA -0.393 61.691 62.300 -0.361 0.000 0.915 92 V CB 1.465 32.765 31.823 -0.871 0.000 0.988 92 V HN 0.452 nan 8.190 nan 0.000 0.466 93 K N 3.189 123.491 120.400 -0.163 0.000 2.352 93 K HA 0.266 4.586 4.320 -0.000 0.000 0.194 93 K C -0.089 176.466 176.600 -0.075 0.000 1.038 93 K CA 0.542 56.783 56.287 -0.075 0.000 1.023 93 K CB 1.032 33.506 32.500 -0.043 0.000 0.840 93 K HN 0.447 nan 8.250 nan 0.000 0.519 94 V N 2.014 121.850 119.914 -0.130 0.000 2.524 94 V HA 0.127 4.247 4.120 -0.000 0.000 0.297 94 V C 0.491 176.535 176.094 -0.084 0.000 1.035 94 V CA -0.464 61.787 62.300 -0.082 0.000 0.867 94 V CB 1.739 33.508 31.823 -0.090 0.000 1.004 94 V HN 0.252 nan 8.190 nan 0.000 0.426 95 T N -1.147 113.429 114.554 0.037 0.000 3.054 95 T HA 0.306 4.656 4.350 -0.000 0.000 0.255 95 T C 0.059 174.868 174.700 0.181 0.000 1.035 95 T CA 0.017 62.212 62.100 0.159 0.000 0.941 95 T CB 0.293 69.311 68.868 0.250 0.000 1.026 95 T HN 0.518 nan 8.240 nan 0.000 0.533 96 D N -0.870 119.606 120.400 0.126 0.000 2.599 96 D HA 0.591 5.231 4.640 -0.000 0.000 0.252 96 D C 0.292 176.684 176.300 0.154 0.000 1.232 96 D CA 0.926 55.024 54.000 0.162 0.000 0.819 96 D CB 1.699 42.578 40.800 0.131 0.000 1.401 96 D HN 0.419 nan 8.370 nan 0.000 0.429 97 G N 0.437 109.345 108.800 0.180 0.000 2.548 97 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.208 97 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.208 97 G C 1.049 176.063 174.900 0.190 0.000 1.308 97 G CA 0.333 45.529 45.100 0.160 0.000 0.924 97 G HN 0.683 nan 8.290 nan 0.000 0.540 98 M N -1.831 117.822 119.600 0.088 0.000 2.492 98 M HA 0.305 4.785 4.480 -0.000 0.000 0.262 98 M C 0.552 176.889 176.300 0.061 0.000 1.090 98 M CA 0.660 55.934 55.300 -0.043 0.000 1.110 98 M CB 0.157 32.523 32.600 -0.391 0.000 1.407 98 M HN 0.385 nan 8.290 nan 0.000 0.470 99 W N 1.591 122.981 121.300 0.150 0.000 2.647 99 W HA 0.464 5.124 4.660 -0.000 0.000 0.353 99 W C -0.265 175.921 176.519 -0.556 0.000 1.080 99 W CA -0.732 56.519 57.345 -0.156 0.000 1.208 99 W CB 1.484 30.845 29.460 -0.165 0.000 1.396 99 W HN -0.100 nan 8.180 nan 0.000 0.573 100 K N 1.434 121.312 120.400 -0.870 0.000 3.163 100 K HA 0.163 4.483 4.320 -0.000 0.000 0.186 100 K C -1.071 175.181 176.600 -0.580 0.000 1.111 100 K CA -0.199 55.603 56.287 -0.807 0.000 0.918 100 K CB -0.322 31.463 32.500 -1.191 0.000 1.059 100 K HN 0.212 nan 8.250 nan 0.000 0.558 101 D N 1.062 121.224 120.400 -0.397 0.000 2.662 101 D HA -0.066 4.574 4.640 -0.000 0.000 0.233 101 D C 0.088 176.107 176.300 -0.470 0.000 1.129 101 D CA 0.905 54.662 54.000 -0.405 0.000 0.851 101 D CB 0.119 40.727 40.800 -0.320 0.000 1.152 101 D HN 0.505 nan 8.370 nan 0.000 0.507 102 C N 1.708 120.653 119.300 -0.592 0.000 3.318 102 C HA 0.658 5.118 4.460 -0.000 0.000 0.322 102 C C -1.424 173.093 174.990 -0.790 0.000 1.398 102 C CA -0.925 57.749 59.018 -0.573 0.000 1.339 102 C CB 1.930 29.406 27.740 -0.439 0.000 1.668 102 C HN 0.648 nan 8.230 nan 0.000 0.462 103 H N 1.406 120.353 119.070 -0.204 0.000 2.877 103 H HA 0.512 5.068 4.556 -0.000 0.000 0.347 103 H C -1.138 173.877 175.328 -0.522 0.000 1.042 103 H CA -0.285 55.548 56.048 -0.358 0.000 1.276 103 H CB 1.868 31.449 29.762 -0.302 0.000 1.681 103 H HN 0.677 nan 8.280 nan 0.000 0.521 104 N N 2.226 120.611 118.700 -0.524 0.000 2.456 104 N HA 0.345 5.085 4.740 -0.000 0.000 0.296 104 N C -0.843 174.188 175.510 -0.798 0.000 1.102 104 N CA -0.210 52.551 53.050 -0.481 0.000 0.924 104 N CB 1.644 39.987 38.487 -0.241 0.000 1.186 104 N HN 0.449 nan 8.380 nan 0.000 0.492 105 Y N -0.217 119.836 120.300 -0.411 0.000 2.597 105 Y HA 0.484 5.034 4.550 -0.000 0.000 0.340 105 Y C -0.698 174.988 175.900 -0.355 0.000 1.097 105 Y CA -1.087 56.726 58.100 -0.478 0.000 1.037 105 Y CB 1.542 39.446 38.460 -0.927 0.000 1.305 105 Y HN 0.273 nan 8.280 nan 0.000 0.463 106 L N 1.510 122.762 121.223 0.048 0.000 2.362 106 L HA 0.883 5.223 4.340 -0.000 0.000 0.275 106 L C -0.575 176.462 176.870 0.279 0.000 0.998 106 L CA -0.064 54.865 54.840 0.149 0.000 0.820 106 L CB 1.937 44.021 42.059 0.043 0.000 1.270 106 L HN 0.717 nan 8.230 nan 0.000 0.415 107 T N 2.284 117.072 114.554 0.390 0.000 2.883 107 T HA 0.894 5.244 4.350 -0.000 0.000 0.296 107 T C -0.798 174.205 174.700 0.504 0.000 1.117 107 T CA 0.309 62.659 62.100 0.417 0.000 1.006 107 T CB 1.421 70.560 68.868 0.451 0.000 1.191 107 T HN 1.002 nan 8.240 nan 0.000 0.508 108 T N -0.684 114.077 114.554 0.344 0.000 2.864 108 T HA 0.758 5.108 4.350 -0.000 0.000 0.299 108 T C -0.891 173.563 174.700 -0.410 0.000 1.166 108 T CA -0.782 61.302 62.100 -0.027 0.000 1.007 108 T CB 1.273 69.877 68.868 -0.439 0.000 1.219 108 T HN 0.957 nan 8.240 nan 0.000 0.506 109 C N 0.382 119.175 119.300 -0.844 0.000 3.284 109 C HA 0.461 4.921 4.460 -0.000 0.000 0.338 109 C C 1.142 175.828 174.990 -0.507 0.000 1.237 109 C CA -0.414 58.050 59.018 -0.924 0.000 1.276 109 C CB 1.175 27.763 27.740 -1.921 0.000 1.601 109 C HN 1.130 nan 8.230 nan 0.000 0.494 110 E N 1.058 121.064 120.200 -0.323 0.000 2.268 110 E HA -0.020 4.330 4.350 -0.000 0.000 0.195 110 E C 0.598 177.241 176.600 0.072 0.000 0.995 110 E CA 1.195 57.529 56.400 -0.109 0.000 0.836 110 E CB 0.223 29.856 29.700 -0.112 0.000 0.763 110 E HN 0.759 nan 8.360 nan 0.000 0.491 111 S N -1.253 114.375 115.700 -0.120 0.000 2.564 111 S HA 0.229 4.698 4.470 -0.000 0.000 0.274 111 S C 0.800 175.120 174.600 -0.468 0.000 1.124 111 S CA -0.532 57.572 58.200 -0.160 0.000 0.869 111 S CB 1.796 64.917 63.200 -0.131 0.000 1.105 111 S HN -0.042 nan 8.310 nan 0.000 0.472 112 V N -1.238 118.282 119.914 -0.656 0.000 2.667 112 V HA 0.007 4.127 4.120 -0.000 0.000 0.252 112 V C 1.212 177.289 176.094 -0.029 0.000 1.065 112 V CA 1.827 63.858 62.300 -0.448 0.000 1.083 112 V CB -1.093 30.269 31.823 -0.768 0.000 0.692 112 V HN 0.947 nan 8.190 nan 0.000 0.468 113 D N 0.588 120.910 120.400 -0.129 0.000 2.342 113 D HA 0.249 4.889 4.640 -0.000 0.000 0.221 113 D C 1.042 177.323 176.300 -0.032 0.000 1.101 113 D CA 0.550 54.521 54.000 -0.049 0.000 0.837 113 D CB -0.012 40.730 40.800 -0.096 0.000 0.938 113 D HN 0.528 nan 8.370 nan 0.000 0.508 114 G N 0.024 108.764 108.800 -0.100 0.000 2.508 114 G HA2 0.386 4.346 3.960 -0.000 0.000 0.278 114 G HA3 0.386 4.346 3.960 -0.000 0.000 0.278 114 G C -0.361 174.506 174.900 -0.054 0.000 1.389 114 G CA -0.600 44.421 45.100 -0.132 0.000 1.050 114 G HN 0.075 nan 8.290 nan 0.000 0.522 115 V N 0.522 120.387 119.914 -0.081 0.000 2.368 115 V HA 0.191 4.311 4.120 -0.000 0.000 0.266 115 V C -0.543 175.534 176.094 -0.029 0.000 1.045 115 V CA -0.619 61.687 62.300 0.010 0.000 0.899 115 V CB 0.190 32.012 31.823 -0.001 0.000 1.006 115 V HN 0.509 nan 8.190 nan 0.000 0.470 116 W N 3.096 124.360 121.300 -0.060 0.000 2.150 116 W HA 0.409 5.069 4.660 -0.000 0.000 0.341 116 W C 1.147 177.648 176.519 -0.031 0.000 1.276 116 W CA -0.071 57.244 57.345 -0.051 0.000 1.238 116 W CB 0.576 29.999 29.460 -0.061 0.000 1.128 116 W HN 0.672 nan 8.180 nan 0.000 0.581 117 S N 1.195 117.000 115.700 0.175 0.000 2.593 117 S HA 0.132 4.602 4.470 -0.000 0.000 0.269 117 S C -0.105 174.578 174.600 0.139 0.000 1.334 117 S CA -0.994 57.266 58.200 0.101 0.000 1.015 117 S CB 0.684 63.912 63.200 0.047 0.000 0.912 117 S HN 0.396 nan 8.310 nan 0.000 0.541 118 D N 3.113 123.570 120.400 0.095 0.000 2.472 118 D HA 0.206 4.846 4.640 -0.000 0.000 0.237 118 D C -1.905 174.469 176.300 0.123 0.000 1.141 118 D CA -0.534 53.521 54.000 0.093 0.000 0.875 118 D CB 0.348 41.186 40.800 0.063 0.000 1.192 118 D HN 0.453 nan 8.370 nan 0.000 0.450 119 P HA 0.195 nan 4.420 nan 0.000 0.278 119 P C -0.344 177.060 177.300 0.174 0.000 1.238 119 P CA -0.513 62.693 63.100 0.176 0.000 0.794 119 P CB 1.041 32.823 31.700 0.136 0.000 0.955 120 I N 2.248 122.938 120.570 0.200 0.000 2.342 120 I HA 0.138 4.307 4.170 -0.000 0.000 0.291 120 I C 0.920 177.157 176.117 0.201 0.000 1.010 120 I CA -0.092 61.325 61.300 0.195 0.000 1.308 120 I CB 0.489 38.623 38.000 0.224 0.000 1.400 120 I HN 0.226 nan 8.210 nan 0.000 0.488 121 T N 7.573 122.231 114.554 0.173 0.000 2.834 121 T HA 0.384 4.734 4.350 -0.000 0.000 0.298 121 T C 1.140 175.844 174.700 0.008 0.000 0.966 121 T CA -0.031 62.119 62.100 0.084 0.000 1.141 121 T CB 0.846 69.756 68.868 0.071 0.000 0.905 121 T HN 0.331 nan 8.240 nan 0.000 0.535 122 L N 2.732 123.880 121.223 -0.125 0.000 2.615 122 L HA 0.493 4.833 4.340 -0.000 0.000 0.206 122 L C 0.981 177.796 176.870 -0.092 0.000 1.581 122 L CA -0.838 53.956 54.840 -0.077 0.000 3.015 122 L CB -0.013 41.978 42.059 -0.113 0.000 2.814 122 L HN 0.594 nan 8.230 nan 0.000 0.914 123 N N -0.905 117.724 118.700 -0.118 0.000 3.091 123 N HA 0.374 5.114 4.740 -0.000 0.000 0.329 123 N C -0.166 175.260 175.510 -0.140 0.000 1.430 123 N CA -0.081 52.917 53.050 -0.087 0.000 0.755 123 N CB 1.256 39.721 38.487 -0.037 0.000 1.626 123 N HN 0.350 nan 8.380 nan 0.000 0.614 124 G N -1.792 106.926 108.800 -0.137 0.000 4.213 124 G HA2 0.056 4.016 3.960 -0.000 0.000 0.274 124 G HA3 0.056 4.016 3.960 -0.000 0.000 0.274 124 G C 0.509 175.265 174.900 -0.241 0.000 1.033 124 G CA 0.334 45.303 45.100 -0.220 0.000 0.822 124 G HN 0.647 nan 8.290 nan 0.000 0.432 125 S N -0.348 115.226 115.700 -0.210 0.000 2.500 125 S HA 0.437 4.907 4.470 -0.000 0.000 0.239 125 S C 1.140 175.522 174.600 -0.364 0.000 0.989 125 S CA 0.726 58.722 58.200 -0.339 0.000 0.951 125 S CB 0.282 63.294 63.200 -0.312 0.000 0.759 125 S HN 1.194 nan 8.310 nan 0.000 0.523 126 G N 0.135 108.776 108.800 -0.265 0.000 2.368 126 G HA2 0.458 4.418 3.960 -0.000 0.000 0.293 126 G HA3 0.458 4.418 3.960 -0.000 0.000 0.293 126 G C -0.681 174.068 174.900 -0.252 0.000 1.467 126 G CA -0.767 44.137 45.100 -0.326 0.000 0.804 126 G HN 0.287 nan 8.290 nan 0.000 0.535 127 F N -1.110 118.789 119.950 -0.086 0.000 2.213 127 F HA 0.731 5.258 4.527 -0.000 0.000 0.297 127 F C 0.619 176.485 175.800 0.109 0.000 1.094 127 F CA -0.232 57.749 58.000 -0.032 0.000 1.121 127 F CB 0.170 39.133 39.000 -0.062 0.000 1.622 127 F HN 0.409 nan 8.300 nan 0.000 0.521 128 D N -0.562 120.117 120.400 0.466 0.000 2.746 128 D HA -0.122 4.518 4.640 -0.000 0.000 0.236 128 D C -0.300 176.113 176.300 0.188 0.000 1.129 128 D CA 0.796 55.019 54.000 0.372 0.000 0.691 128 D CB -1.447 39.605 40.800 0.421 0.000 1.077 128 D HN 0.930 nan 8.370 nan 0.000 0.432 129 A N -0.012 122.903 122.820 0.160 0.000 2.388 129 A HA 0.628 4.948 4.320 -0.000 0.000 0.257 129 A C 0.616 178.292 177.584 0.153 0.000 1.095 129 A CA 0.346 52.447 52.037 0.106 0.000 0.791 129 A CB 1.242 20.271 19.000 0.049 0.000 1.029 129 A HN 0.303 nan 8.150 nan 0.000 0.489 130 S N 0.908 116.692 115.700 0.140 0.000 2.546 130 S HA 0.526 4.996 4.470 -0.000 0.000 0.272 130 S C -1.562 173.128 174.600 0.149 0.000 1.140 130 S CA -0.532 57.794 58.200 0.210 0.000 0.920 130 S CB 1.029 64.409 63.200 0.300 0.000 1.083 130 S HN 1.126 nan 8.310 nan 0.000 0.476 131 L N 5.233 126.531 121.223 0.124 0.000 2.265 131 L HA 0.716 5.056 4.340 -0.000 0.000 0.289 131 L C -1.156 175.697 176.870 -0.028 0.000 1.033 131 L CA -0.432 54.391 54.840 -0.029 0.000 0.814 131 L CB 0.823 42.779 42.059 -0.171 0.000 1.203 131 L HN 0.678 nan 8.230 nan 0.000 0.423 132 F N 5.096 124.955 119.950 -0.153 0.000 2.427 132 F HA 0.470 4.997 4.527 -0.000 0.000 0.346 132 F C -0.505 175.187 175.800 -0.180 0.000 1.120 132 F CA -0.419 57.544 58.000 -0.062 0.000 1.033 132 F CB 0.590 39.632 39.000 0.070 0.000 1.126 132 F HN 0.501 nan 8.300 nan 0.000 0.462 133 H N 5.022 123.607 119.070 -0.809 0.000 2.641 133 H HA 0.173 4.729 4.556 -0.000 0.000 0.295 133 H C -0.562 174.126 175.328 -1.068 0.000 1.070 133 H CA -0.692 54.777 56.048 -0.964 0.000 1.257 133 H CB 0.988 29.971 29.762 -1.299 0.000 1.393 133 H HN 0.591 nan 8.280 nan 0.000 0.464 134 D N 1.193 121.120 120.400 -0.789 0.000 2.358 134 D HA -0.043 4.597 4.640 -0.000 0.000 0.244 134 D C 1.292 177.599 176.300 0.011 0.000 1.163 134 D CA -0.323 53.508 54.000 -0.281 0.000 0.945 134 D CB 0.838 41.763 40.800 0.207 0.000 1.152 134 D HN 0.670 nan 8.370 nan 0.000 0.451 135 N N 0.132 118.930 118.700 0.162 0.000 2.515 135 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 135 N C 0.045 175.623 175.510 0.113 0.000 1.109 135 N CA 0.083 53.208 53.050 0.125 0.000 0.903 135 N CB 0.160 38.686 38.487 0.065 0.000 0.969 135 N HN 0.274 nan 8.380 nan 0.000 0.450 136 D N -0.476 120.006 120.400 0.136 0.000 2.325 136 D HA 0.143 4.783 4.640 -0.000 0.000 0.225 136 D C 1.266 177.613 176.300 0.077 0.000 1.096 136 D CA 0.196 54.262 54.000 0.111 0.000 0.844 136 D CB -0.086 40.800 40.800 0.143 0.000 0.925 136 D HN 0.330 nan 8.370 nan 0.000 0.513 137 G N 0.056 108.894 108.800 0.064 0.000 2.176 137 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 137 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 137 G C 0.282 175.163 174.900 -0.032 0.000 0.979 137 G CA 0.167 45.287 45.100 0.033 0.000 0.641 137 G HN 0.462 nan 8.290 nan 0.000 0.530 138 K N 0.399 120.778 120.400 -0.035 0.000 2.126 138 K HA 0.614 4.934 4.320 -0.000 0.000 0.257 138 K C 0.238 176.668 176.600 -0.283 0.000 1.007 138 K CA -0.045 56.150 56.287 -0.154 0.000 0.928 138 K CB 0.723 33.168 32.500 -0.092 0.000 1.013 138 K HN 0.197 nan 8.250 nan 0.000 0.473 139 K N 1.606 121.712 120.400 -0.490 0.000 2.469 139 K HA 0.408 4.728 4.320 -0.000 0.000 0.254 139 K C -1.500 174.773 176.600 -0.544 0.000 0.939 139 K CA -0.837 55.181 56.287 -0.447 0.000 0.812 139 K CB 1.646 33.931 32.500 -0.360 0.000 1.301 139 K HN 0.372 nan 8.250 nan 0.000 0.433 140 Y N 0.627 120.902 120.300 -0.042 0.000 2.492 140 Y HA 0.395 4.945 4.550 -0.000 0.000 0.346 140 Y C -0.842 175.098 175.900 0.066 0.000 0.997 140 Y CA -1.022 57.129 58.100 0.085 0.000 1.025 140 Y CB 1.542 40.115 38.460 0.189 0.000 1.263 140 Y HN 0.354 nan 8.280 nan 0.000 0.454 141 L N 4.389 125.737 121.223 0.208 0.000 2.289 141 L HA 0.772 5.112 4.340 -0.000 0.000 0.285 141 L C -0.670 176.283 176.870 0.140 0.000 1.049 141 L CA -0.636 54.280 54.840 0.127 0.000 0.804 141 L CB 1.004 43.108 42.059 0.076 0.000 1.195 141 L HN 0.489 nan 8.230 nan 0.000 0.428 142 V N 3.262 123.242 119.914 0.110 0.000 2.628 142 V HA 0.775 4.895 4.120 -0.000 0.000 0.306 142 V C -0.702 175.426 176.094 0.057 0.000 1.045 142 V CA -0.628 61.715 62.300 0.071 0.000 0.905 142 V CB 1.614 33.453 31.823 0.026 0.000 0.997 142 V HN 0.941 nan 8.190 nan 0.000 0.436 143 N N 2.849 121.578 118.700 0.049 0.000 2.825 143 N HA 0.499 5.239 4.740 -0.000 0.000 0.253 143 N C -0.810 174.712 175.510 0.021 0.000 1.426 143 N CA -0.914 52.152 53.050 0.027 0.000 0.851 143 N CB 2.221 40.713 38.487 0.007 0.000 1.470 143 N HN 0.864 nan 8.380 nan 0.000 0.517 144 M N -0.562 119.006 119.600 -0.054 0.000 2.241 144 M HA 0.409 4.889 4.480 -0.000 0.000 0.335 144 M C -1.066 175.205 176.300 -0.048 0.000 1.122 144 M CA -0.021 55.240 55.300 -0.065 0.000 1.164 144 M CB 0.197 32.673 32.600 -0.206 0.000 1.459 144 M HN 0.542 nan 8.290 nan 0.000 0.461 145 Y N 3.075 123.329 120.300 -0.075 0.000 2.328 145 Y HA 0.390 4.940 4.550 -0.000 0.000 0.337 145 Y C -1.367 174.507 175.900 -0.044 0.000 0.966 145 Y CA -0.578 57.504 58.100 -0.030 0.000 1.136 145 Y CB 0.903 39.401 38.460 0.065 0.000 1.170 145 Y HN 0.828 nan 8.280 nan 0.000 0.470 146 W N 7.830 128.861 121.300 -0.449 0.000 2.316 146 W HA 0.220 4.880 4.660 -0.000 0.000 0.311 146 W C -1.085 175.264 176.519 -0.284 0.000 1.217 146 W CA -0.263 56.856 57.345 -0.377 0.000 1.199 146 W CB 1.264 30.506 29.460 -0.363 0.000 1.202 146 W HN 0.580 nan 8.180 nan 0.000 0.528 147 D N 5.338 125.337 120.400 -0.668 0.000 2.414 147 D HA -0.004 4.636 4.640 -0.000 0.000 0.232 147 D C 1.168 177.063 176.300 -0.676 0.000 1.070 147 D CA -0.134 53.575 54.000 -0.486 0.000 0.839 147 D CB 1.428 42.052 40.800 -0.293 0.000 1.079 147 D HN 0.453 nan 8.370 nan 0.000 0.521 148 Q N 3.741 123.325 119.800 -0.359 0.000 2.451 148 Q HA 0.007 4.347 4.340 -0.000 0.000 0.206 148 Q C -0.122 175.594 176.000 -0.474 0.000 0.947 148 Q CA 0.203 55.777 55.803 -0.381 0.000 0.937 148 Q CB 0.021 28.375 28.738 -0.640 0.000 1.025 148 Q HN 0.385 nan 8.270 nan 0.000 0.511 149 R N 1.726 121.956 120.500 -0.450 0.000 2.522 149 R HA 0.036 4.376 4.340 -0.000 0.000 0.284 149 R C 1.330 177.221 176.300 -0.682 0.000 1.032 149 R CA 0.804 56.539 56.100 -0.608 0.000 1.049 149 R CB 0.480 30.391 30.300 -0.648 0.000 0.956 149 R HN 0.309 nan 8.270 nan 0.000 0.422 150 T N -0.591 113.550 114.554 -0.688 0.000 2.962 150 T HA -0.153 4.197 4.350 -0.000 0.000 0.270 150 T C 1.302 175.845 174.700 -0.262 0.000 1.088 150 T CA 0.947 62.820 62.100 -0.378 0.000 1.127 150 T CB -0.196 68.544 68.868 -0.212 0.000 0.883 150 T HN 0.741 nan 8.240 nan 0.000 0.493 151 Y N 0.360 120.631 120.300 -0.048 0.000 2.466 151 Y HA 0.530 5.080 4.550 -0.000 0.000 0.272 151 Y C 0.122 176.007 175.900 -0.026 0.000 1.169 151 Y CA -1.960 56.123 58.100 -0.029 0.000 1.285 151 Y CB -0.723 37.724 38.460 -0.022 0.000 1.078 151 Y HN 0.037 nan 8.280 nan 0.000 0.523 152 N N 0.137 118.800 118.700 -0.062 0.000 2.335 152 N HA 0.108 4.848 4.740 -0.000 0.000 0.304 152 N C -1.243 174.245 175.510 -0.038 0.000 1.135 152 N CA -0.987 52.068 53.050 0.008 0.000 0.817 152 N CB 0.591 39.066 38.487 -0.019 0.000 1.294 152 N HN 0.254 nan 8.380 nan 0.000 0.497 153 H N 0.246 119.260 119.070 -0.095 0.000 3.001 153 H HA 0.073 4.629 4.556 -0.000 0.000 0.334 153 H C 0.603 175.820 175.328 -0.184 0.000 1.034 153 H CA 0.925 56.891 56.048 -0.136 0.000 1.420 153 H CB 0.420 30.091 29.762 -0.151 0.000 1.405 153 H HN 0.575 nan 8.280 nan 0.000 0.593 154 N N 2.830 121.105 118.700 -0.708 0.000 2.459 154 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 154 N C -0.663 174.266 175.510 -0.969 0.000 1.046 154 N CA 0.229 52.642 53.050 -1.063 0.000 0.904 154 N CB 0.213 37.653 38.487 -1.745 0.000 0.964 154 N HN 0.322 nan 8.380 nan 0.000 0.444 155 F N 0.291 119.771 119.950 -0.783 0.000 2.351 155 F HA 0.174 4.701 4.527 -0.000 0.000 0.362 155 F C 0.527 176.295 175.800 -0.052 0.000 1.131 155 F CA -0.975 56.846 58.000 -0.297 0.000 1.187 155 F CB 0.057 38.975 39.000 -0.136 0.000 1.434 155 F HN 0.027 nan 8.300 nan 0.000 0.553 156 Y N 1.927 122.190 120.300 -0.061 0.000 2.561 156 Y HA 0.345 4.895 4.550 -0.000 0.000 0.291 156 Y C 1.311 177.211 175.900 -0.001 0.000 1.141 156 Y CA 0.744 58.839 58.100 -0.009 0.000 1.303 156 Y CB -0.150 38.345 38.460 0.058 0.000 1.015 156 Y HN 0.629 nan 8.280 nan 0.000 0.547 157 G N -0.106 108.751 108.800 0.095 0.000 2.280 157 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.277 157 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.277 157 G C -1.754 173.204 174.900 0.096 0.000 1.288 157 G CA -0.523 44.578 45.100 0.002 0.000 1.075 157 G HN -0.075 nan 8.290 nan 0.000 0.480 158 I N 0.802 121.417 120.570 0.075 0.000 2.406 158 I HA 0.613 4.783 4.170 -0.000 0.000 0.290 158 I C 0.422 176.580 176.117 0.069 0.000 0.999 158 I CA -0.990 60.365 61.300 0.091 0.000 1.124 158 I CB 0.842 38.900 38.000 0.096 0.000 1.289 158 I HN 0.577 nan 8.210 nan 0.000 0.441 159 V N 7.810 127.782 119.914 0.096 0.000 2.617 159 V HA 0.612 4.732 4.120 -0.000 0.000 0.298 159 V C -0.882 175.256 176.094 0.074 0.000 1.048 159 V CA -0.532 61.818 62.300 0.083 0.000 0.964 159 V CB 2.324 34.252 31.823 0.175 0.000 1.004 159 V HN 0.594 nan 8.190 nan 0.000 0.466 160 L N 5.342 126.604 121.223 0.066 0.000 2.401 160 L HA 0.710 5.050 4.340 -0.000 0.000 0.266 160 L C -0.839 176.106 176.870 0.125 0.000 0.991 160 L CA 0.124 55.017 54.840 0.087 0.000 0.818 160 L CB 1.877 43.961 42.059 0.041 0.000 1.321 160 L HN 0.842 nan 8.230 nan 0.000 0.413 161 Q N 2.741 122.650 119.800 0.182 0.000 2.352 161 Q HA 0.295 4.634 4.340 -0.000 0.000 0.270 161 Q C -1.522 174.601 176.000 0.205 0.000 1.006 161 Q CA -0.629 55.278 55.803 0.173 0.000 0.880 161 Q CB 1.808 30.618 28.738 0.121 0.000 1.392 161 Q HN 0.764 nan 8.270 nan 0.000 0.401 162 E N 2.344 122.628 120.200 0.139 0.000 2.392 162 E HA 0.025 4.375 4.350 -0.000 0.000 0.264 162 E C -1.595 174.989 176.600 -0.026 0.000 1.024 162 E CA -0.074 56.278 56.400 -0.082 0.000 0.903 162 E CB 0.592 30.184 29.700 -0.181 0.000 0.963 162 E HN 0.487 nan 8.360 nan 0.000 0.432 163 Y N 3.016 123.193 120.300 -0.204 0.000 2.341 163 Y HA 0.276 4.826 4.550 -0.000 0.000 0.337 163 Y C -0.663 175.147 175.900 -0.151 0.000 1.014 163 Y CA -0.728 57.293 58.100 -0.132 0.000 1.111 163 Y CB 1.723 40.114 38.460 -0.115 0.000 1.194 163 Y HN 0.376 nan 8.280 nan 0.000 0.462 164 S N 4.714 119.842 115.700 -0.954 0.000 2.461 164 S HA 0.133 4.603 4.470 -0.000 0.000 0.322 164 S C 0.558 174.640 174.600 -0.864 0.000 1.063 164 S CA -0.647 57.140 58.200 -0.688 0.000 1.120 164 S CB 0.313 63.283 63.200 -0.383 0.000 0.968 164 S HN 0.937 nan 8.310 nan 0.000 0.467 165 D N 4.488 124.635 120.400 -0.420 0.000 2.144 165 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 165 D C 1.771 178.056 176.300 -0.025 0.000 0.984 165 D CA 1.427 55.421 54.000 -0.011 0.000 0.834 165 D CB 0.069 41.019 40.800 0.251 0.000 0.955 165 D HN 0.712 nan 8.370 nan 0.000 0.465 166 K N 0.167 120.523 120.400 -0.074 0.000 2.057 166 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 166 K C 1.693 178.258 176.600 -0.057 0.000 1.050 166 K CA 1.238 57.500 56.287 -0.042 0.000 0.935 166 K CB 0.023 32.496 32.500 -0.044 0.000 0.715 166 K HN 0.139 nan 8.250 nan 0.000 0.439 167 E N 0.161 120.291 120.200 -0.118 0.000 2.474 167 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 167 E C -0.482 176.074 176.600 -0.072 0.000 1.041 167 E CA -0.042 56.303 56.400 -0.092 0.000 0.874 167 E CB 0.525 30.160 29.700 -0.108 0.000 0.914 167 E HN 0.133 nan 8.360 nan 0.000 0.498 168 K N 1.030 121.374 120.400 -0.094 0.000 3.096 168 K HA -0.207 4.113 4.320 -0.000 0.000 0.266 168 K C -0.541 176.102 176.600 0.072 0.000 1.043 168 K CA 1.139 57.449 56.287 0.039 0.000 0.758 168 K CB -2.025 30.540 32.500 0.109 0.000 1.260 168 K HN 0.439 nan 8.250 nan 0.000 0.481 169 K N -1.784 118.549 120.400 -0.111 0.000 2.642 169 K HA 0.425 4.745 4.320 -0.000 0.000 0.290 169 K C -0.380 176.195 176.600 -0.042 0.000 1.006 169 K CA -1.195 55.124 56.287 0.053 0.000 0.869 169 K CB 0.898 33.413 32.500 0.025 0.000 1.499 169 K HN -0.058 nan 8.250 nan 0.000 0.403 170 L N 2.566 123.876 121.223 0.145 0.000 2.490 170 L HA 0.273 4.613 4.340 -0.000 0.000 0.274 170 L C 0.438 177.312 176.870 0.008 0.000 1.201 170 L CA -0.211 54.691 54.840 0.104 0.000 0.869 170 L CB -0.178 41.954 42.059 0.121 0.000 1.123 170 L HN 0.582 nan 8.230 nan 0.000 0.484 171 I N -0.694 119.863 120.570 -0.022 0.000 3.108 171 I HA 0.965 5.135 4.170 -0.000 0.000 0.312 171 I C 0.600 176.715 176.117 -0.004 0.000 1.095 171 I CA -0.654 60.628 61.300 -0.030 0.000 1.000 171 I CB 1.790 39.747 38.000 -0.072 0.000 1.229 171 I HN 0.700 nan 8.210 nan 0.000 0.454 172 G N 2.535 111.335 108.800 -0.001 0.000 2.645 172 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 172 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 172 G C -0.597 174.319 174.900 0.028 0.000 1.322 172 G CA -0.214 44.894 45.100 0.013 0.000 0.898 172 G HN 0.929 nan 8.290 nan 0.000 0.573 173 K N 0.276 120.696 120.400 0.034 0.000 2.110 173 K HA 0.662 4.982 4.320 -0.000 0.000 0.263 173 K C 0.560 177.190 176.600 0.050 0.000 0.975 173 K CA 0.053 56.362 56.287 0.037 0.000 0.895 173 K CB 1.685 34.201 32.500 0.028 0.000 1.060 173 K HN 0.978 nan 8.250 nan 0.000 0.448 174 A N 2.844 125.694 122.820 0.052 0.000 2.327 174 A HA 0.340 4.659 4.320 -0.000 0.000 0.283 174 A C -0.665 176.933 177.584 0.024 0.000 1.127 174 A CA -0.331 51.741 52.037 0.058 0.000 0.810 174 A CB 0.332 19.381 19.000 0.083 0.000 1.066 174 A HN 0.666 nan 8.150 nan 0.000 0.492 175 K N 2.091 122.502 120.400 0.019 0.000 2.427 175 K HA 0.427 4.747 4.320 -0.000 0.000 0.252 175 K C -1.083 175.502 176.600 -0.025 0.000 0.931 175 K CA -0.755 55.527 56.287 -0.009 0.000 0.793 175 K CB 1.990 34.494 32.500 0.007 0.000 1.211 175 K HN 0.536 nan 8.250 nan 0.000 0.426 176 I N 5.131 125.666 120.570 -0.059 0.000 2.436 176 I HA 0.027 4.197 4.170 -0.000 0.000 0.289 176 I C 1.353 177.466 176.117 -0.007 0.000 1.083 176 I CA 0.347 61.615 61.300 -0.054 0.000 1.372 176 I CB 0.084 38.032 38.000 -0.086 0.000 1.408 176 I HN 0.708 nan 8.210 nan 0.000 0.516 177 I N 4.584 125.172 120.570 0.030 0.000 3.968 177 I HA 0.235 4.405 4.170 -0.000 0.000 0.328 177 I C -0.198 176.033 176.117 0.190 0.000 1.290 177 I CA 0.123 61.480 61.300 0.094 0.000 1.163 177 I CB 0.308 38.364 38.000 0.093 0.000 1.024 177 I HN 0.418 nan 8.210 nan 0.000 0.413 178 Y N 1.331 121.591 120.300 -0.067 0.000 2.465 178 Y HA 0.365 4.915 4.550 -0.000 0.000 0.323 178 Y C -0.469 175.369 175.900 -0.103 0.000 1.191 178 Y CA -1.389 56.659 58.100 -0.086 0.000 1.082 178 Y CB 1.325 39.668 38.460 -0.195 0.000 1.334 178 Y HN -0.180 nan 8.280 nan 0.000 0.449 179 K N 3.448 123.495 120.400 -0.588 0.000 2.355 179 K HA 0.460 4.780 4.320 -0.000 0.000 0.198 179 K C 0.672 176.876 176.600 -0.660 0.000 1.039 179 K CA 0.645 56.617 56.287 -0.524 0.000 1.075 179 K CB 0.497 32.764 32.500 -0.389 0.000 0.870 179 K HN 1.055 nan 8.250 nan 0.000 0.540 180 G N 1.527 109.536 108.800 -1.318 0.000 2.728 180 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.294 180 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.294 180 G C 0.020 174.602 174.900 -0.530 0.000 1.342 180 G CA -0.229 44.349 45.100 -0.869 0.000 0.866 180 G HN 0.240 nan 8.290 nan 0.000 0.534 181 T N -3.084 111.282 114.554 -0.313 0.000 2.880 181 T HA 0.559 4.909 4.350 -0.000 0.000 0.279 181 T C 1.389 175.976 174.700 -0.188 0.000 0.990 181 T CA 0.858 62.781 62.100 -0.295 0.000 0.938 181 T CB 1.365 69.984 68.868 -0.415 0.000 1.206 181 T HN 1.217 nan 8.240 nan 0.000 0.573 182 D N -0.341 119.984 120.400 -0.125 0.000 2.378 182 D HA -0.041 4.599 4.640 -0.000 0.000 0.222 182 D C 1.616 177.859 176.300 -0.095 0.000 0.980 182 D CA 0.469 54.409 54.000 -0.100 0.000 0.907 182 D CB -0.666 40.100 40.800 -0.057 0.000 0.899 182 D HN 0.628 nan 8.370 nan 0.000 0.527 183 I N -0.129 120.416 120.570 -0.041 0.000 2.439 183 I HA -0.138 4.032 4.170 -0.000 0.000 0.251 183 I C 1.103 177.164 176.117 -0.093 0.000 1.139 183 I CA 0.397 61.669 61.300 -0.047 0.000 1.438 183 I CB -0.209 37.810 38.000 0.032 0.000 1.085 183 I HN -0.084 nan 8.210 nan 0.000 0.427 184 K N -0.751 119.573 120.400 -0.127 0.000 1.462 184 K HA -0.333 3.987 4.320 -0.000 0.000 0.669 184 K C -0.031 176.555 176.600 -0.024 0.000 1.902 184 K CA 1.075 57.244 56.287 -0.195 0.000 1.050 184 K CB -1.123 31.010 32.500 -0.612 0.000 1.861 184 K HN 0.124 nan 8.250 nan 0.000 0.563 185 Y N -1.199 119.105 120.300 0.007 0.000 3.491 185 Y HA -0.226 4.324 4.550 0.000 0.000 0.215 185 Y C 0.363 176.174 175.900 -0.149 0.000 1.219 185 Y CA 1.318 59.092 58.100 -0.543 0.000 1.485 185 Y CB -2.399 35.784 38.460 -0.463 0.000 1.450 185 Y HN 0.392 nan 8.280 nan 0.000 0.603 186 T N 1.610 116.302 114.554 0.230 0.000 2.784 186 T HA 0.362 4.712 4.350 -0.000 0.000 0.291 186 T C 0.520 175.460 174.700 0.401 0.000 0.942 186 T CA 0.431 62.683 62.100 0.254 0.000 1.161 186 T CB 0.667 69.615 68.868 0.133 0.000 0.885 186 T HN 0.578 nan 8.240 nan 0.000 0.534 187 E N 1.573 121.973 120.200 0.333 0.000 2.368 187 E HA 0.576 4.926 4.350 -0.000 0.000 0.257 187 E C 0.372 177.053 176.600 0.135 0.000 1.022 187 E CA -1.194 55.409 56.400 0.339 0.000 0.886 187 E CB 0.325 30.404 29.700 0.631 0.000 1.740 187 E HN 0.535 nan 8.360 nan 0.000 0.456 188 G N 1.416 110.268 108.800 0.088 0.000 2.305 188 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.287 188 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.287 188 G C -2.172 172.500 174.900 -0.380 0.000 1.036 188 G CA 0.267 45.194 45.100 -0.287 0.000 0.887 188 G HN 0.420 nan 8.290 nan 0.000 0.505 189 P HA 0.228 nan 4.420 nan 0.000 0.271 189 P C -0.300 176.779 177.300 -0.368 0.000 1.216 189 P CA 0.524 63.506 63.100 -0.196 0.000 0.771 189 P CB 0.808 32.462 31.700 -0.075 0.000 0.864 190 H N 2.193 121.264 119.070 0.001 0.000 2.806 190 H HA 0.472 5.028 4.556 -0.000 0.000 0.367 190 H C -0.067 175.051 175.328 -0.350 0.000 1.136 190 H CA -0.625 55.325 56.048 -0.164 0.000 1.178 190 H CB 1.754 31.399 29.762 -0.194 0.000 1.718 190 H HN 0.322 nan 8.280 nan 0.000 0.540 191 I N 2.922 123.262 120.570 -0.384 0.000 2.441 191 I HA 0.268 4.438 4.170 -0.000 0.000 0.295 191 I C -0.969 174.749 176.117 -0.665 0.000 0.994 191 I CA -0.716 60.288 61.300 -0.494 0.000 1.144 191 I CB 1.199 38.776 38.000 -0.705 0.000 1.314 191 I HN 0.375 nan 8.210 nan 0.000 0.445 192 Y N 3.359 123.732 120.300 0.121 0.000 2.406 192 Y HA 0.322 4.872 4.550 -0.000 0.000 0.340 192 Y C -0.236 175.880 175.900 0.360 0.000 0.975 192 Y CA -0.749 57.536 58.100 0.309 0.000 1.056 192 Y CB 1.297 39.955 38.460 0.330 0.000 1.210 192 Y HN 0.475 nan 8.280 nan 0.000 0.448 193 H N 4.551 123.867 119.070 0.410 0.000 2.685 193 H HA 0.620 5.176 4.556 -0.000 0.000 0.286 193 H C -1.236 174.219 175.328 0.210 0.000 1.102 193 H CA -0.488 55.629 56.048 0.114 0.000 1.254 193 H CB 0.315 30.115 29.762 0.065 0.000 1.397 193 H HN 0.639 nan 8.280 nan 0.000 0.473 194 I N 5.772 126.618 120.570 0.460 0.000 2.439 194 I HA 0.248 4.418 4.170 -0.000 0.000 0.285 194 I C 1.016 177.249 176.117 0.193 0.000 1.021 194 I CA -0.186 61.286 61.300 0.286 0.000 1.091 194 I CB 1.605 39.724 38.000 0.199 0.000 1.242 194 I HN 0.986 nan 8.210 nan 0.000 0.439 195 G N 5.561 114.388 108.800 0.045 0.000 2.622 195 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.307 195 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.307 195 G C 0.488 175.382 174.900 -0.011 0.000 1.226 195 G CA 0.600 45.692 45.100 -0.013 0.000 0.997 195 G HN 0.611 nan 8.290 nan 0.000 0.551 196 D N 0.358 120.705 120.400 -0.089 0.000 2.349 196 D HA 0.241 4.881 4.640 -0.000 0.000 0.224 196 D C 0.285 176.328 176.300 -0.430 0.000 1.029 196 D CA 0.848 54.686 54.000 -0.269 0.000 0.879 196 D CB 0.117 40.635 40.800 -0.470 0.000 0.906 196 D HN 0.339 nan 8.370 nan 0.000 0.528 197 Y N -0.774 119.459 120.300 -0.111 0.000 2.524 197 Y HA 0.327 4.877 4.550 -0.000 0.000 0.344 197 Y C -0.357 175.324 175.900 -0.365 0.000 1.012 197 Y CA -1.205 56.696 58.100 -0.331 0.000 1.068 197 Y CB 0.988 38.996 38.460 -0.753 0.000 1.249 197 Y HN -0.221 nan 8.280 nan 0.000 0.468 198 Y N 1.621 121.826 120.300 -0.158 0.000 2.365 198 Y HA 0.276 4.826 4.550 -0.000 0.000 0.340 198 Y C -0.884 174.991 175.900 -0.042 0.000 1.016 198 Y CA -0.457 57.577 58.100 -0.111 0.000 1.196 198 Y CB 0.220 38.551 38.460 -0.216 0.000 1.167 198 Y HN 0.432 nan 8.280 nan 0.000 0.509 199 Y N 3.909 124.424 120.300 0.358 0.000 2.335 199 Y HA 0.377 4.927 4.550 -0.000 0.000 0.339 199 Y C -0.517 175.611 175.900 0.380 0.000 0.987 199 Y CA -0.954 57.394 58.100 0.412 0.000 1.140 199 Y CB 1.211 40.028 38.460 0.594 0.000 1.173 199 Y HN 0.427 nan 8.280 nan 0.000 0.486 200 L N 5.381 126.781 121.223 0.295 0.000 2.276 200 L HA 0.549 4.889 4.340 -0.000 0.000 0.286 200 L C -1.657 175.292 176.870 0.132 0.000 1.024 200 L CA -0.610 54.221 54.840 -0.014 0.000 0.826 200 L CB -0.320 41.297 42.059 -0.736 0.000 1.211 200 L HN 0.306 nan 8.230 nan 0.000 0.422 201 F N 3.008 122.994 119.950 0.061 0.000 2.394 201 F HA 0.699 5.226 4.527 -0.000 0.000 0.340 201 F C 0.746 176.553 175.800 0.011 0.000 1.105 201 F CA -0.329 57.741 58.000 0.116 0.000 1.124 201 F CB 1.762 40.947 39.000 0.308 0.000 1.145 201 F HN 0.590 nan 8.300 nan 0.000 0.505 202 T N 0.009 114.649 114.554 0.145 0.000 2.909 202 T HA 0.836 5.186 4.350 -0.000 0.000 0.299 202 T C -0.627 174.119 174.700 0.076 0.000 1.073 202 T CA -1.084 61.070 62.100 0.090 0.000 0.999 202 T CB 1.638 70.594 68.868 0.147 0.000 1.098 202 T HN 0.734 nan 8.240 nan 0.000 0.477 203 A N 1.767 124.607 122.820 0.034 0.000 2.340 203 A HA 0.731 5.051 4.320 -0.000 0.000 0.268 203 A C 0.071 177.748 177.584 0.155 0.000 1.100 203 A CA -0.517 51.559 52.037 0.066 0.000 0.803 203 A CB 0.269 19.331 19.000 0.104 0.000 1.043 203 A HN 0.902 nan 8.150 nan 0.000 0.488 204 E N -0.588 119.707 120.200 0.158 0.000 2.429 204 E HA 0.540 4.890 4.350 -0.000 0.000 0.276 204 E C 0.408 177.133 176.600 0.209 0.000 0.953 204 E CA -0.276 56.230 56.400 0.178 0.000 0.787 204 E CB 1.924 31.695 29.700 0.118 0.000 1.307 204 E HN 1.396 nan 8.360 nan 0.000 0.458 205 G N 0.447 109.371 108.800 0.207 0.000 2.241 205 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.244 205 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.244 205 G C 0.532 175.414 174.900 -0.029 0.000 0.998 205 G CA 0.033 45.226 45.100 0.156 0.000 0.621 205 G HN 1.375 nan 8.290 nan 0.000 0.519 206 G N -1.839 106.893 108.800 -0.113 0.000 2.705 206 G HA2 0.286 4.246 3.960 -0.000 0.000 0.686 206 G HA3 0.286 4.246 3.960 -0.000 0.000 0.686 206 G C 0.219 174.933 174.900 -0.309 0.000 1.285 206 G CA 0.772 45.600 45.100 -0.452 0.000 0.800 206 G HN 1.707 nan 8.290 nan 0.000 0.611 207 T N 0.896 115.191 114.554 -0.433 0.000 3.500 207 T HA 0.486 4.836 4.350 -0.000 0.000 0.244 207 T C 1.505 176.029 174.700 -0.293 0.000 0.962 207 T CA 1.541 63.184 62.100 -0.762 0.000 0.932 207 T CB -1.282 67.218 68.868 -0.614 0.000 1.096 207 T HN 1.450 nan 8.240 nan 0.000 0.617 208 T N -1.901 112.562 114.554 -0.151 0.000 2.849 208 T HA 0.321 4.670 4.350 -0.000 0.000 0.272 208 T C 0.872 175.486 174.700 -0.144 0.000 1.046 208 T CA -0.564 61.473 62.100 -0.105 0.000 0.983 208 T CB 0.060 68.935 68.868 0.013 0.000 1.721 208 T HN 0.102 nan 8.240 nan 0.000 0.594 209 Y N 0.764 121.149 120.300 0.143 0.000 2.574 209 Y HA 0.128 4.678 4.550 -0.000 0.000 0.294 209 Y C 2.276 178.385 175.900 0.348 0.000 1.142 209 Y CA 0.732 58.957 58.100 0.209 0.000 1.314 209 Y CB -0.613 37.945 38.460 0.163 0.000 0.991 209 Y HN 0.650 nan 8.280 nan 0.000 0.555 210 E N -1.365 119.036 120.200 0.334 0.000 2.465 210 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 210 E C 0.073 176.786 176.600 0.188 0.000 1.053 210 E CA -0.146 56.369 56.400 0.192 0.000 0.869 210 E CB -0.049 29.636 29.700 -0.025 0.000 0.977 210 E HN 0.483 nan 8.360 nan 0.000 0.483 211 H N 0.844 119.979 119.070 0.107 0.000 2.790 211 H HA 0.127 4.682 4.556 -0.000 0.000 0.358 211 H C 0.047 175.442 175.328 0.112 0.000 1.103 211 H CA 0.192 56.291 56.048 0.086 0.000 1.426 211 H CB 0.673 30.484 29.762 0.082 0.000 1.424 211 H HN 0.127 nan 8.280 nan 0.000 0.599 212 S N 2.833 118.531 115.700 -0.003 0.000 2.643 212 S HA 0.324 4.794 4.470 -0.000 0.000 0.270 212 S C -1.295 173.235 174.600 -0.117 0.000 1.166 212 S CA -1.183 56.988 58.200 -0.048 0.000 0.815 212 S CB 2.649 65.878 63.200 0.049 0.000 1.139 212 S HN 0.691 nan 8.310 nan 0.000 0.472 213 E N -0.281 119.881 120.200 -0.064 0.000 2.272 213 E HA 0.728 5.078 4.350 -0.000 0.000 0.269 213 E C -1.377 175.209 176.600 -0.024 0.000 0.877 213 E CA -0.225 56.161 56.400 -0.023 0.000 0.755 213 E CB 2.312 32.020 29.700 0.013 0.000 1.192 213 E HN 0.715 nan 8.360 nan 0.000 0.422 214 T N 2.163 116.705 114.554 -0.019 0.000 2.907 214 T HA 0.621 4.971 4.350 -0.000 0.000 0.292 214 T C -1.154 173.440 174.700 -0.177 0.000 1.043 214 T CA -0.579 61.487 62.100 -0.057 0.000 1.003 214 T CB 1.369 70.259 68.868 0.037 0.000 1.084 214 T HN 0.260 nan 8.240 nan 0.000 0.483 215 V N 1.585 121.350 119.914 -0.248 0.000 2.680 215 V HA 0.906 5.026 4.120 -0.000 0.000 0.309 215 V C -0.170 175.904 176.094 -0.033 0.000 1.052 215 V CA -0.768 61.355 62.300 -0.295 0.000 0.908 215 V CB 1.575 33.137 31.823 -0.435 0.000 1.001 215 V HN 1.100 nan 8.190 nan 0.000 0.431 216 A N 4.748 127.574 122.820 0.010 0.000 2.479 216 A HA 1.046 5.366 4.320 -0.000 0.000 0.296 216 A C -0.595 177.146 177.584 0.262 0.000 1.121 216 A CA -0.870 51.246 52.037 0.131 0.000 0.743 216 A CB 2.053 20.887 19.000 -0.275 0.000 1.323 216 A HN 0.986 nan 8.150 nan 0.000 0.415 217 R N -0.357 120.277 120.500 0.223 0.000 2.774 217 R HA 0.865 5.205 4.340 -0.000 0.000 0.272 217 R C -1.115 175.065 176.300 -0.200 0.000 1.000 217 R CA -0.404 55.632 56.100 -0.106 0.000 0.906 217 R CB 1.731 31.502 30.300 -0.882 0.000 1.227 217 R HN 0.800 nan 8.270 nan 0.000 0.468 218 S N -0.361 115.150 115.700 -0.315 0.000 2.550 218 S HA 0.305 4.775 4.470 -0.000 0.000 0.270 218 S C -0.282 174.254 174.600 -0.107 0.000 1.145 218 S CA -0.826 57.130 58.200 -0.407 0.000 0.852 218 S CB 2.097 64.616 63.200 -1.135 0.000 1.119 218 S HN 0.768 nan 8.310 nan 0.000 0.465 219 K N 1.085 121.417 120.400 -0.113 0.000 2.365 219 K HA 0.110 4.430 4.320 -0.000 0.000 0.197 219 K C 0.421 177.020 176.600 -0.002 0.000 1.042 219 K CA 0.540 56.764 56.287 -0.105 0.000 0.987 219 K CB 0.023 32.427 32.500 -0.159 0.000 0.779 219 K HN 0.671 nan 8.250 nan 0.000 0.484 220 N N -0.265 118.347 118.700 -0.146 0.000 2.240 220 N HA 0.051 4.791 4.740 -0.000 0.000 0.302 220 N C 0.338 175.468 175.510 -0.634 0.000 1.106 220 N CA -0.450 52.434 53.050 -0.277 0.000 0.778 220 N CB 1.488 39.851 38.487 -0.207 0.000 1.431 220 N HN -0.152 nan 8.380 nan 0.000 0.479 221 I N 0.071 120.010 120.570 -1.053 0.000 2.454 221 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 221 I C 0.482 176.344 176.117 -0.425 0.000 1.156 221 I CA 1.398 62.028 61.300 -1.116 0.000 1.433 221 I CB 0.105 37.351 38.000 -1.255 0.000 1.082 221 I HN 0.442 nan 8.210 nan 0.000 0.432 222 D N 1.360 121.567 120.400 -0.322 0.000 2.363 222 D HA 0.139 4.779 4.640 -0.000 0.000 0.220 222 D C 1.046 177.311 176.300 -0.058 0.000 0.994 222 D CA 1.033 54.955 54.000 -0.131 0.000 0.890 222 D CB -0.035 40.693 40.800 -0.121 0.000 0.906 222 D HN 0.594 nan 8.370 nan 0.000 0.530 223 G N 0.948 109.595 108.800 -0.255 0.000 2.693 223 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.226 223 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.226 223 G C -2.445 172.329 174.900 -0.210 0.000 1.354 223 G CA -0.618 44.271 45.100 -0.351 0.000 0.873 223 G HN 0.063 nan 8.290 nan 0.000 0.562 224 P HA 0.406 nan 4.420 nan 0.000 0.275 224 P C -1.002 176.218 177.300 -0.133 0.000 1.228 224 P CA 0.052 63.130 63.100 -0.036 0.000 0.786 224 P CB 0.395 32.094 31.700 -0.002 0.000 0.927 225 Y N 0.374 120.686 120.300 0.021 0.000 2.320 225 Y HA 0.181 4.731 4.550 -0.000 0.000 0.334 225 Y C 1.339 177.271 175.900 0.054 0.000 1.055 225 Y CA -0.248 57.846 58.100 -0.011 0.000 1.143 225 Y CB 1.013 39.390 38.460 -0.138 0.000 1.193 225 Y HN 0.403 nan 8.280 nan 0.000 0.477 226 E N 3.122 123.419 120.200 0.162 0.000 2.227 226 E HA 0.450 4.800 4.350 -0.000 0.000 0.282 226 E C -1.105 175.664 176.600 0.282 0.000 1.015 226 E CA -0.561 55.958 56.400 0.198 0.000 0.823 226 E CB 1.161 30.973 29.700 0.187 0.000 1.081 226 E HN 0.525 nan 8.360 nan 0.000 0.396 227 I N 2.514 123.177 120.570 0.155 0.000 2.474 227 I HA -0.001 4.169 4.170 -0.000 0.000 0.287 227 I C 0.506 176.496 176.117 -0.211 0.000 1.048 227 I CA -0.555 60.746 61.300 0.001 0.000 1.383 227 I CB 0.660 38.580 38.000 -0.134 0.000 1.412 227 I HN 0.631 nan 8.210 nan 0.000 0.531 228 D N 8.950 128.970 120.400 -0.632 0.000 2.570 228 D HA -0.043 4.597 4.640 -0.000 0.000 0.243 228 D C -1.533 174.440 176.300 -0.546 0.000 1.171 228 D CA -1.265 51.961 54.000 -1.289 0.000 0.879 228 D CB 1.017 41.174 40.800 -1.072 0.000 1.143 228 D HN 0.221 nan 8.370 nan 0.000 0.511 229 P HA -0.128 nan 4.420 nan 0.000 0.218 229 P C 0.441 177.659 177.300 -0.138 0.000 1.146 229 P CA 0.973 63.969 63.100 -0.172 0.000 0.813 229 P CB 0.283 31.896 31.700 -0.144 0.000 0.778 230 E N -1.156 118.883 120.200 -0.268 0.000 2.419 230 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 230 E C 0.340 176.811 176.600 -0.215 0.000 1.040 230 E CA -0.445 55.816 56.400 -0.231 0.000 0.900 230 E CB -0.815 28.736 29.700 -0.247 0.000 1.054 230 E HN 0.450 nan 8.360 nan 0.000 0.462 231 Y N 0.858 120.992 120.300 -0.275 0.000 2.550 231 Y HA 0.309 4.859 4.550 -0.000 0.000 0.343 231 Y C -2.247 173.564 175.900 -0.148 0.000 1.245 231 Y CA -2.515 55.454 58.100 -0.219 0.000 1.462 231 Y CB -0.570 37.774 38.460 -0.192 0.000 1.340 231 Y HN -0.183 nan 8.280 nan 0.000 0.604 232 P HA 0.045 nan 4.420 nan 0.000 0.276 232 P C 0.476 177.727 177.300 -0.082 0.000 1.252 232 P CA -0.539 62.555 63.100 -0.009 0.000 0.802 232 P CB 0.996 32.700 31.700 0.007 0.000 1.035 233 L N 1.145 122.310 121.223 -0.096 0.000 2.046 233 L HA 0.102 4.442 4.340 -0.000 0.000 0.208 233 L C 0.444 177.255 176.870 -0.097 0.000 1.077 233 L CA 1.910 56.669 54.840 -0.134 0.000 0.747 233 L CB -0.500 41.452 42.059 -0.178 0.000 0.896 233 L HN 0.320 nan 8.230 nan 0.000 0.432 234 L N -1.169 120.010 121.223 -0.073 0.000 2.482 234 L HA 0.635 4.975 4.340 -0.000 0.000 0.263 234 L C -1.028 175.824 176.870 -0.031 0.000 0.957 234 L CA 0.309 55.102 54.840 -0.078 0.000 0.836 234 L CB 2.014 43.985 42.059 -0.147 0.000 1.324 234 L HN 0.012 nan 8.230 nan 0.000 0.406 235 T N 1.485 116.055 114.554 0.028 0.000 3.230 235 T HA 0.227 4.577 4.350 -0.000 0.000 0.390 235 T C -0.833 173.952 174.700 0.141 0.000 1.761 235 T CA 0.112 62.278 62.100 0.110 0.000 1.129 235 T CB 1.184 70.166 68.868 0.190 0.000 1.583 235 T HN 0.614 nan 8.240 nan 0.000 0.480 236 S N 2.188 117.940 115.700 0.087 0.000 2.602 236 S HA 0.167 4.637 4.470 -0.000 0.000 0.240 236 S C 1.099 175.644 174.600 -0.091 0.000 0.992 236 S CA 0.063 58.203 58.200 -0.100 0.000 0.971 236 S CB -0.338 62.840 63.200 -0.036 0.000 0.855 236 S HN 0.673 nan 8.310 nan 0.000 0.481 237 W N 3.209 124.507 121.300 -0.004 0.000 2.318 237 W HA -0.231 4.429 4.660 0.000 0.000 0.313 237 W C 2.015 178.532 176.519 -0.002 0.000 1.221 237 W CA 2.393 59.774 57.345 0.061 0.000 1.266 237 W CB -0.577 28.957 29.460 0.124 0.000 1.150 237 W HN 0.674 nan 8.180 nan 0.000 0.496 238 H N -1.768 117.175 119.070 -0.211 0.000 2.556 238 H HA 0.043 4.599 4.556 -0.000 0.000 0.268 238 H C -0.366 174.760 175.328 -0.338 0.000 0.996 238 H CA 1.139 56.901 56.048 -0.477 0.000 1.157 238 H CB -0.514 29.179 29.762 -0.115 0.000 1.355 238 H HN 0.078 nan 8.280 nan 0.000 0.597 239 D N 1.968 121.980 120.400 -0.647 0.000 2.408 239 D HA 0.151 4.791 4.640 -0.000 0.000 0.261 239 D C -1.942 174.190 176.300 -0.281 0.000 1.190 239 D CA -2.305 51.451 54.000 -0.407 0.000 0.910 239 D CB 1.670 42.222 40.800 -0.413 0.000 1.097 239 D HN 0.056 nan 8.370 nan 0.000 0.522 240 P HA 0.003 nan 4.420 nan 0.000 0.237 240 P C 0.776 177.994 177.300 -0.136 0.000 1.178 240 P CA 0.320 63.296 63.100 -0.207 0.000 0.766 240 P CB 0.531 32.092 31.700 -0.232 0.000 0.876 241 R N -1.343 119.089 120.500 -0.114 0.000 2.265 241 R HA 0.112 4.452 4.340 -0.000 0.000 0.194 241 R C 0.798 177.073 176.300 -0.042 0.000 0.931 241 R CA -0.366 55.691 56.100 -0.071 0.000 1.032 241 R CB -0.513 29.749 30.300 -0.064 0.000 0.980 241 R HN 0.089 nan 8.270 nan 0.000 0.497 242 N N 1.081 119.752 118.700 -0.048 0.000 2.356 242 N HA -0.076 4.664 4.740 -0.000 0.000 0.252 242 N C 0.613 176.140 175.510 0.028 0.000 1.241 242 N CA 0.371 53.414 53.050 -0.013 0.000 0.861 242 N CB 0.834 39.305 38.487 -0.027 0.000 1.075 242 N HN -0.105 nan 8.380 nan 0.000 0.461 243 S N 1.816 117.543 115.700 0.046 0.000 2.383 243 S HA -0.056 4.414 4.470 -0.000 0.000 0.229 243 S C 0.550 175.216 174.600 0.110 0.000 1.030 243 S CA 0.821 59.066 58.200 0.076 0.000 1.002 243 S CB -0.137 63.109 63.200 0.078 0.000 0.829 243 S HN 0.457 nan 8.310 nan 0.000 0.467 244 L N 2.223 123.513 121.223 0.111 0.000 2.272 244 L HA 0.425 4.765 4.340 -0.000 0.000 0.289 244 L C 0.013 176.972 176.870 0.149 0.000 1.032 244 L CA -0.585 54.342 54.840 0.146 0.000 0.810 244 L CB 1.006 43.167 42.059 0.170 0.000 1.205 244 L HN 0.126 nan 8.230 nan 0.000 0.422 245 Q N 2.088 121.997 119.800 0.183 0.000 2.418 245 Q HA 0.376 4.716 4.340 -0.000 0.000 0.276 245 Q C -0.179 175.929 176.000 0.181 0.000 1.081 245 Q CA -0.859 55.071 55.803 0.211 0.000 0.864 245 Q CB 1.749 30.701 28.738 0.356 0.000 1.384 245 Q HN 0.399 nan 8.270 nan 0.000 0.467 246 K N -0.920 119.579 120.400 0.166 0.000 3.016 246 K HA -0.170 4.150 4.320 -0.000 0.000 0.262 246 K C -0.710 176.088 176.600 0.330 0.000 1.043 246 K CA 0.303 56.699 56.287 0.181 0.000 0.761 246 K CB -2.379 30.132 32.500 0.018 0.000 1.230 246 K HN 0.553 nan 8.250 nan 0.000 0.485 247 C N 1.348 120.776 119.300 0.213 0.000 2.667 247 C HA 0.478 4.938 4.460 -0.000 0.000 0.392 247 C C 1.377 176.308 174.990 -0.098 0.000 1.332 247 C CA 0.266 59.356 59.018 0.119 0.000 1.594 247 C CB -0.711 27.008 27.740 -0.036 0.000 2.345 247 C HN 0.684 nan 8.230 nan 0.000 0.594 248 G N 0.805 109.513 108.800 -0.154 0.000 2.342 248 G HA2 0.475 4.435 3.960 -0.000 0.000 0.297 248 G HA3 0.475 4.435 3.960 -0.000 0.000 0.297 248 G C -0.706 174.130 174.900 -0.106 0.000 1.313 248 G CA -0.617 44.145 45.100 -0.563 0.000 0.830 248 G HN 0.786 nan 8.290 nan 0.000 0.506 249 H N -1.257 117.759 119.070 -0.091 0.000 2.794 249 H HA 0.061 4.617 4.556 -0.000 0.000 0.334 249 H C 0.403 175.893 175.328 0.270 0.000 1.154 249 H CA 1.188 57.367 56.048 0.217 0.000 1.129 249 H CB -1.026 28.944 29.762 0.347 0.000 1.600 249 H HN 1.466 nan 8.280 nan 0.000 0.410 250 A N 1.790 124.801 122.820 0.319 0.000 2.269 250 A HA 0.835 5.154 4.320 -0.000 0.000 0.327 250 A C -0.028 177.812 177.584 0.425 0.000 1.112 250 A CA 0.103 52.367 52.037 0.378 0.000 0.865 250 A CB 1.401 20.610 19.000 0.348 0.000 1.227 250 A HN 0.854 nan 8.150 nan 0.000 0.498 251 S N -0.509 115.377 115.700 0.309 0.000 2.546 251 S HA 0.638 5.107 4.470 -0.000 0.000 0.274 251 S C -1.205 173.440 174.600 0.075 0.000 1.121 251 S CA -0.602 57.714 58.200 0.193 0.000 0.887 251 S CB 1.202 64.456 63.200 0.091 0.000 1.094 251 S HN 1.145 nan 8.310 nan 0.000 0.474 252 L N 2.190 123.315 121.223 -0.163 0.000 2.309 252 L HA 0.844 5.183 4.340 -0.000 0.000 0.282 252 L C -0.768 176.062 176.870 -0.066 0.000 1.036 252 L CA -0.575 54.086 54.840 -0.299 0.000 0.806 252 L CB 1.603 43.072 42.059 -0.983 0.000 1.220 252 L HN 0.771 nan 8.230 nan 0.000 0.429 253 V N 5.199 125.213 119.914 0.167 0.000 2.680 253 V HA 0.429 4.549 4.120 -0.000 0.000 0.309 253 V C -1.052 175.202 176.094 0.267 0.000 1.052 253 V CA -0.487 61.968 62.300 0.259 0.000 0.908 253 V CB 1.695 33.719 31.823 0.336 0.000 1.001 253 V HN 0.909 nan 8.190 nan 0.000 0.431 254 H N 4.575 123.634 119.070 -0.019 0.000 2.581 254 H HA 0.455 5.011 4.556 -0.000 0.000 0.308 254 H C 0.227 175.468 175.328 -0.145 0.000 1.040 254 H CA -0.238 55.526 56.048 -0.473 0.000 1.231 254 H CB 1.176 30.467 29.762 -0.785 0.000 1.396 254 H HN 0.902 nan 8.280 nan 0.000 0.467 255 T N 1.253 115.764 114.554 -0.071 0.000 2.813 255 T HA -0.091 4.259 4.350 -0.000 0.000 0.297 255 T C 1.678 176.279 174.700 -0.165 0.000 1.036 255 T CA -0.489 61.630 62.100 0.032 0.000 1.044 255 T CB 0.707 69.528 68.868 -0.079 0.000 0.993 255 T HN 0.822 nan 8.240 nan 0.000 0.535 256 H N -0.049 119.015 119.070 -0.011 0.000 2.545 256 H HA -0.031 4.525 4.556 -0.000 0.000 0.282 256 H C 1.292 176.563 175.328 -0.095 0.000 1.020 256 H CA 1.361 57.353 56.048 -0.093 0.000 1.243 256 H CB -1.052 28.692 29.762 -0.031 0.000 1.377 256 H HN 0.772 nan 8.280 nan 0.000 0.581 257 T N -1.914 112.376 114.554 -0.439 0.000 3.235 257 T HA 0.049 4.399 4.350 -0.000 0.000 0.251 257 T C 0.219 174.829 174.700 -0.149 0.000 1.060 257 T CA 0.245 62.175 62.100 -0.283 0.000 0.949 257 T CB -0.457 68.233 68.868 -0.298 0.000 1.020 257 T HN 0.291 nan 8.240 nan 0.000 0.564 258 D N 1.030 121.308 120.400 -0.202 0.000 2.699 258 D HA -0.155 4.485 4.640 -0.000 0.000 0.239 258 D C -0.408 175.892 176.300 -0.000 0.000 1.136 258 D CA 0.835 54.780 54.000 -0.092 0.000 0.668 258 D CB -1.292 39.529 40.800 0.034 0.000 1.060 258 D HN 0.804 nan 8.370 nan 0.000 0.429 259 E N -0.906 119.261 120.200 -0.055 0.000 2.339 259 E HA 0.690 5.040 4.350 -0.000 0.000 0.262 259 E C -0.522 176.076 176.600 -0.004 0.000 0.934 259 E CA -0.928 55.518 56.400 0.077 0.000 0.802 259 E CB 1.032 30.861 29.700 0.217 0.000 1.275 259 E HN 0.154 nan 8.360 nan 0.000 0.427 260 W N 0.808 122.221 121.300 0.188 0.000 2.683 260 W HA 0.437 5.097 4.660 -0.000 0.000 0.329 260 W C -1.156 175.280 176.519 -0.138 0.000 1.037 260 W CA -0.402 57.032 57.345 0.147 0.000 1.232 260 W CB 0.962 30.528 29.460 0.177 0.000 1.390 260 W HN 0.399 nan 8.180 nan 0.000 0.465 261 Y N 2.472 122.941 120.300 0.283 0.000 2.545 261 Y HA 0.667 5.217 4.550 -0.000 0.000 0.348 261 Y C -0.809 175.197 175.900 0.176 0.000 1.002 261 Y CA -1.407 56.804 58.100 0.185 0.000 1.039 261 Y CB 2.067 40.597 38.460 0.117 0.000 1.271 261 Y HN 0.195 nan 8.280 nan 0.000 0.467 262 L N 2.495 123.893 121.223 0.292 0.000 2.377 262 L HA 0.839 5.179 4.340 -0.000 0.000 0.270 262 L C -0.607 176.433 176.870 0.285 0.000 0.991 262 L CA -0.440 54.550 54.840 0.249 0.000 0.851 262 L CB 0.788 42.976 42.059 0.215 0.000 1.218 262 L HN 0.712 nan 8.230 nan 0.000 0.420 263 A N 3.668 126.625 122.820 0.227 0.000 2.388 263 A HA 0.632 4.952 4.320 -0.000 0.000 0.257 263 A C -0.750 176.964 177.584 0.217 0.000 1.095 263 A CA 0.225 52.346 52.037 0.141 0.000 0.791 263 A CB -0.112 18.937 19.000 0.082 0.000 1.029 263 A HN 0.995 nan 8.150 nan 0.000 0.489 264 H N -0.820 118.310 119.070 0.100 0.000 3.042 264 H HA 0.581 5.137 4.556 -0.000 0.000 0.346 264 H C -0.899 174.495 175.328 0.109 0.000 1.294 264 H CA -1.050 55.077 56.048 0.132 0.000 1.141 264 H CB 0.217 30.050 29.762 0.118 0.000 1.872 264 H HN 0.758 nan 8.280 nan 0.000 0.541 265 L N 1.087 122.462 121.223 0.252 0.000 2.439 265 L HA 0.822 5.162 4.340 -0.000 0.000 0.259 265 L C -0.246 176.784 176.870 0.266 0.000 1.129 265 L CA -0.748 54.194 54.840 0.171 0.000 0.803 265 L CB 1.197 43.377 42.059 0.202 0.000 1.161 265 L HN 0.895 nan 8.230 nan 0.000 0.462 266 V N -2.487 117.524 119.914 0.163 0.000 3.188 266 V HA 1.017 5.137 4.120 -0.000 0.000 0.305 266 V C -0.186 175.990 176.094 0.136 0.000 1.232 266 V CA -0.025 62.387 62.300 0.187 0.000 1.043 266 V CB 1.196 33.117 31.823 0.163 0.000 1.068 266 V HN 1.213 nan 8.190 nan 0.000 0.439 267 G N 0.770 109.651 108.800 0.134 0.000 2.482 267 G HA2 0.735 4.695 3.960 -0.000 0.000 0.317 267 G HA3 0.735 4.695 3.960 -0.000 0.000 0.317 267 G C -1.007 174.011 174.900 0.196 0.000 1.241 267 G CA -1.093 44.089 45.100 0.137 0.000 0.967 267 G HN 0.812 nan 8.290 nan 0.000 0.482 268 R N 2.463 123.112 120.500 0.248 0.000 2.352 268 R HA 0.300 4.640 4.340 -0.000 0.000 0.304 268 R C -2.598 173.930 176.300 0.379 0.000 1.104 268 R CA -1.468 54.817 56.100 0.309 0.000 0.991 268 R CB 2.208 32.729 30.300 0.368 0.000 1.140 268 R HN 0.363 nan 8.270 nan 0.000 0.540 269 P HA 0.050 nan 4.420 nan 0.000 0.272 269 P C 0.049 177.392 177.300 0.072 0.000 1.223 269 P CA -0.277 62.959 63.100 0.227 0.000 0.784 269 P CB 0.749 32.554 31.700 0.175 0.000 0.923 270 L N 3.347 124.603 121.223 0.054 0.000 2.479 270 L HA 0.125 4.465 4.340 -0.000 0.000 0.270 270 L C -1.662 175.162 176.870 -0.077 0.000 1.236 270 L CA -1.442 53.319 54.840 -0.133 0.000 0.823 270 L CB -0.967 41.102 42.059 0.017 0.000 1.098 270 L HN 0.288 nan 8.230 nan 0.000 0.500 271 P HA -0.070 nan 4.420 nan 0.000 0.265 271 P C 0.260 177.550 177.300 -0.017 0.000 1.193 271 P CA 0.158 63.218 63.100 -0.066 0.000 0.765 271 P CB 0.738 32.395 31.700 -0.072 0.000 0.823 272 V N 2.664 122.569 119.914 -0.016 0.000 3.590 272 V HA 0.212 4.332 4.120 -0.000 0.000 0.265 272 V C 1.095 177.187 176.094 -0.003 0.000 1.239 272 V CA 1.556 63.858 62.300 0.003 0.000 1.117 272 V CB -0.979 30.830 31.823 -0.024 0.000 0.818 272 V HN 0.991 nan 8.190 nan 0.000 0.451 273 G N 1.286 110.076 108.800 -0.016 0.000 2.569 273 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.259 273 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.259 273 G C 0.094 174.982 174.900 -0.020 0.000 1.263 273 G CA 0.286 45.376 45.100 -0.017 0.000 0.928 273 G HN 0.556 nan 8.290 nan 0.000 0.572 274 N N 1.899 120.589 118.700 -0.017 0.000 3.178 274 N HA 0.302 5.042 4.740 -0.000 0.000 0.300 274 N C -0.154 175.345 175.510 -0.019 0.000 1.242 274 N CA 0.346 53.385 53.050 -0.019 0.000 1.192 274 N CB -0.187 38.290 38.487 -0.017 0.000 1.463 274 N HN 0.487 nan 8.380 nan 0.000 0.539 275 Q N 0.772 120.558 119.800 -0.023 0.000 2.421 275 Q HA 0.463 4.803 4.340 -0.000 0.000 0.280 275 Q C -2.545 173.433 176.000 -0.037 0.000 1.085 275 Q CA -1.778 54.011 55.803 -0.024 0.000 0.807 275 Q CB 1.678 30.407 28.738 -0.015 0.000 1.405 275 Q HN 0.339 nan 8.270 nan 0.000 0.419 276 P HA -0.028 nan 4.420 nan 0.000 0.262 276 P C 0.760 178.016 177.300 -0.072 0.000 1.199 276 P CA 0.195 63.264 63.100 -0.050 0.000 0.763 276 P CB 0.688 32.362 31.700 -0.043 0.000 0.790 277 V N 4.615 124.480 119.914 -0.081 0.000 2.626 277 V HA -0.187 3.933 4.120 -0.000 0.000 0.252 277 V C 2.009 178.018 176.094 -0.142 0.000 1.067 277 V CA 1.531 63.767 62.300 -0.107 0.000 1.081 277 V CB -0.580 31.184 31.823 -0.098 0.000 0.686 277 V HN 0.454 nan 8.190 nan 0.000 0.468 278 L N -0.390 120.756 121.223 -0.128 0.000 2.209 278 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 278 L C 2.477 179.269 176.870 -0.130 0.000 1.094 278 L CA 1.652 56.405 54.840 -0.145 0.000 0.790 278 L CB -0.402 41.588 42.059 -0.116 0.000 0.932 278 L HN 0.434 nan 8.230 nan 0.000 0.447 279 E N 0.635 120.773 120.200 -0.104 0.000 2.060 279 E HA -0.121 4.229 4.350 -0.000 0.000 0.189 279 E C 0.707 177.231 176.600 -0.126 0.000 0.974 279 E CA 0.515 56.863 56.400 -0.086 0.000 0.808 279 E CB 0.318 29.985 29.700 -0.055 0.000 0.768 279 E HN 0.428 nan 8.360 nan 0.000 0.453 280 Q N 0.969 120.685 119.800 -0.140 0.000 2.655 280 Q HA 0.214 4.554 4.340 -0.000 0.000 0.228 280 Q C 0.319 176.158 176.000 -0.268 0.000 1.186 280 Q CA -0.471 55.229 55.803 -0.171 0.000 1.004 280 Q CB 1.021 29.707 28.738 -0.087 0.000 1.242 280 Q HN 0.065 nan 8.270 nan 0.000 0.558 281 R N 0.644 120.878 120.500 -0.443 0.000 2.189 281 R HA 0.099 4.439 4.340 -0.000 0.000 0.218 281 R C 0.718 176.642 176.300 -0.628 0.000 1.074 281 R CA 0.749 56.409 56.100 -0.733 0.000 0.991 281 R CB 0.220 29.642 30.300 -1.463 0.000 0.883 281 R HN 0.720 nan 8.270 nan 0.000 0.457 282 G N -0.483 108.061 108.800 -0.428 0.000 2.334 282 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.566 282 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.566 282 G C -1.825 172.975 174.900 -0.167 0.000 1.413 282 G CA -0.992 44.009 45.100 -0.165 0.000 0.993 282 G HN 0.045 nan 8.290 nan 0.000 0.642 283 Y N -0.781 119.615 120.300 0.160 0.000 2.352 283 Y HA 0.562 5.112 4.550 -0.000 0.000 0.339 283 Y C 0.637 176.663 175.900 0.209 0.000 0.992 283 Y CA -0.644 57.560 58.100 0.173 0.000 1.100 283 Y CB 2.133 40.664 38.460 0.118 0.000 1.192 283 Y HN 0.667 nan 8.280 nan 0.000 0.458 284 C N 6.031 125.543 119.300 0.353 0.000 2.357 284 C HA 0.224 4.684 4.460 -0.000 0.000 0.300 284 C C -1.200 173.966 174.990 0.293 0.000 1.074 284 C CA -1.381 57.836 59.018 0.331 0.000 1.566 284 C CB 0.095 27.990 27.740 0.258 0.000 1.791 284 C HN 0.666 nan 8.230 nan 0.000 0.415 285 P HA -0.045 nan 4.420 nan 0.000 0.229 285 P C 0.906 178.268 177.300 0.104 0.000 1.160 285 P CA 1.092 64.287 63.100 0.159 0.000 0.777 285 P CB 0.235 32.052 31.700 0.196 0.000 0.814 286 L N -1.313 120.009 121.223 0.165 0.000 2.627 286 L HA 0.194 4.534 4.340 -0.000 0.000 0.233 286 L C 1.605 178.536 176.870 0.102 0.000 1.144 286 L CA 0.329 55.213 54.840 0.074 0.000 0.892 286 L CB -1.290 40.743 42.059 -0.044 0.000 1.039 286 L HN 0.092 nan 8.230 nan 0.000 0.442 287 G N 1.431 110.323 108.800 0.152 0.000 2.566 287 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.280 287 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.280 287 G C -0.011 174.989 174.900 0.167 0.000 1.225 287 G CA -0.216 44.992 45.100 0.179 0.000 0.966 287 G HN 0.395 nan 8.290 nan 0.000 0.560 288 R N 1.105 121.715 120.500 0.182 0.000 2.338 288 R HA 0.550 4.890 4.340 -0.000 0.000 0.317 288 R C 0.017 176.377 176.300 0.100 0.000 0.968 288 R CA -0.420 55.761 56.100 0.135 0.000 0.849 288 R CB 1.563 31.936 30.300 0.122 0.000 1.128 288 R HN 0.647 nan 8.270 nan 0.000 0.448 289 E N 0.618 120.847 120.200 0.049 0.000 2.281 289 E HA 0.362 4.712 4.350 -0.000 0.000 0.257 289 E C -0.611 175.941 176.600 -0.079 0.000 0.971 289 E CA -0.861 55.522 56.400 -0.028 0.000 0.839 289 E CB 1.848 31.532 29.700 -0.027 0.000 1.238 289 E HN 0.280 nan 8.360 nan 0.000 0.412 290 T N 0.878 115.328 114.554 -0.173 0.000 2.797 290 T HA 0.451 4.801 4.350 -0.000 0.000 0.279 290 T C -0.623 173.900 174.700 -0.295 0.000 0.991 290 T CA -0.507 61.447 62.100 -0.244 0.000 0.979 290 T CB 1.234 69.908 68.868 -0.323 0.000 0.943 290 T HN 0.247 nan 8.240 nan 0.000 0.444 291 S N 2.137 117.600 115.700 -0.395 0.000 2.677 291 S HA 0.778 5.248 4.470 -0.000 0.000 0.304 291 S C -0.943 173.436 174.600 -0.369 0.000 1.108 291 S CA -0.751 57.217 58.200 -0.387 0.000 0.944 291 S CB 1.544 64.496 63.200 -0.413 0.000 1.127 291 S HN 0.699 nan 8.310 nan 0.000 0.511 292 I N 1.488 121.993 120.570 -0.108 0.000 2.569 292 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 292 I C -1.485 174.774 176.117 0.237 0.000 1.088 292 I CA -0.416 60.937 61.300 0.088 0.000 1.047 292 I CB 1.583 39.650 38.000 0.112 0.000 1.237 292 I HN 0.427 nan 8.210 nan 0.000 0.421 293 Q N 5.808 125.794 119.800 0.310 0.000 2.297 293 Q HA 0.483 4.823 4.340 -0.000 0.000 0.268 293 Q C -0.892 175.200 176.000 0.153 0.000 1.045 293 Q CA -0.774 55.172 55.803 0.238 0.000 0.861 293 Q CB 2.300 31.149 28.738 0.185 0.000 1.344 293 Q HN 0.614 nan 8.270 nan 0.000 0.452 294 R N 1.227 121.718 120.500 -0.015 0.000 2.410 294 R HA 0.454 4.794 4.340 -0.000 0.000 0.288 294 R C -0.549 175.613 176.300 -0.229 0.000 1.051 294 R CA -0.338 55.530 56.100 -0.386 0.000 1.021 294 R CB 0.598 30.700 30.300 -0.329 0.000 1.032 294 R HN 0.444 nan 8.270 nan 0.000 0.481 295 I N 3.955 124.370 120.570 -0.260 0.000 2.441 295 I HA 0.242 4.412 4.170 -0.000 0.000 0.295 295 I C 0.037 176.050 176.117 -0.174 0.000 0.994 295 I CA -0.474 60.705 61.300 -0.202 0.000 1.144 295 I CB 1.664 39.550 38.000 -0.191 0.000 1.314 295 I HN 0.813 nan 8.210 nan 0.000 0.445 296 E N 4.502 124.558 120.200 -0.240 0.000 2.320 296 E HA 0.525 4.875 4.350 -0.000 0.000 0.264 296 E C -1.942 174.460 176.600 -0.329 0.000 0.923 296 E CA -0.804 55.516 56.400 -0.133 0.000 0.796 296 E CB 1.705 31.385 29.700 -0.033 0.000 1.262 296 E HN 0.335 nan 8.360 nan 0.000 0.428 297 W N 1.046 122.276 121.300 -0.117 0.000 2.529 297 W HA 0.507 5.167 4.660 -0.000 0.000 0.321 297 W C -1.112 175.382 176.519 -0.043 0.000 1.047 297 W CA -0.544 56.722 57.345 -0.132 0.000 1.216 297 W CB 2.049 31.380 29.460 -0.216 0.000 1.357 297 W HN 0.242 nan 8.180 nan 0.000 0.489 298 V N 3.967 123.990 119.914 0.182 0.000 2.482 298 V HA 0.191 4.311 4.120 -0.000 0.000 0.295 298 V C -0.537 175.688 176.094 0.218 0.000 1.026 298 V CA -1.146 61.249 62.300 0.160 0.000 0.856 298 V CB 1.585 33.467 31.823 0.097 0.000 1.001 298 V HN 0.673 nan 8.190 nan 0.000 0.424 299 D N 3.989 124.495 120.400 0.177 0.000 2.751 299 D HA -0.194 4.446 4.640 -0.000 0.000 0.233 299 D C 0.733 177.096 176.300 0.104 0.000 1.149 299 D CA 1.199 55.296 54.000 0.162 0.000 0.682 299 D CB -0.916 40.014 40.800 0.218 0.000 1.068 299 D HN 0.842 nan 8.370 nan 0.000 0.429 300 N N -2.278 116.506 118.700 0.141 0.000 2.776 300 N HA -0.252 4.487 4.740 -0.000 0.000 0.250 300 N C -0.739 174.801 175.510 0.049 0.000 1.112 300 N CA 1.327 54.445 53.050 0.114 0.000 0.733 300 N CB -1.524 36.955 38.487 -0.015 0.000 1.097 300 N HN 0.575 nan 8.380 nan 0.000 0.558 301 W N 0.636 122.069 121.300 0.222 0.000 2.702 301 W HA 0.458 5.118 4.660 -0.000 0.000 0.331 301 W C -2.071 174.220 176.519 -0.381 0.000 1.049 301 W CA -1.786 55.557 57.345 -0.005 0.000 1.230 301 W CB 1.579 31.001 29.460 -0.063 0.000 1.408 301 W HN -0.177 nan 8.180 nan 0.000 0.492 302 P HA 0.278 nan 4.420 nan 0.000 0.275 302 P C -0.522 176.478 177.300 -0.501 0.000 1.228 302 P CA -0.190 62.235 63.100 -1.126 0.000 0.786 302 P CB 1.023 32.026 31.700 -1.161 0.000 0.927 303 R N 1.043 121.273 120.500 -0.450 0.000 2.651 303 R HA 0.404 4.743 4.340 -0.000 0.000 0.278 303 R C -1.118 175.057 176.300 -0.209 0.000 1.010 303 R CA -1.114 54.837 56.100 -0.249 0.000 0.896 303 R CB 1.802 32.001 30.300 -0.169 0.000 1.211 303 R HN 0.212 nan 8.270 nan 0.000 0.456 304 V N 3.204 123.033 119.914 -0.141 0.000 2.455 304 V HA 0.109 4.229 4.120 -0.000 0.000 0.273 304 V C 0.663 176.715 176.094 -0.069 0.000 1.045 304 V CA -0.585 61.658 62.300 -0.096 0.000 0.976 304 V CB 1.323 33.106 31.823 -0.067 0.000 0.993 304 V HN 0.389 nan 8.190 nan 0.000 0.475 305 V N 5.548 125.424 119.914 -0.063 0.000 2.540 305 V HA 0.393 4.513 4.120 -0.000 0.000 0.297 305 V C 1.424 177.514 176.094 -0.008 0.000 1.024 305 V CA 1.477 63.755 62.300 -0.036 0.000 1.105 305 V CB 0.206 32.006 31.823 -0.038 0.000 0.938 305 V HN 1.271 nan 8.190 nan 0.000 0.482 306 G N 3.198 111.996 108.800 -0.002 0.000 2.175 306 G HA2 0.182 4.142 3.960 -0.000 0.000 0.244 306 G HA3 0.182 4.142 3.960 -0.000 0.000 0.244 306 G C 0.708 175.616 174.900 0.012 0.000 0.982 306 G CA -0.123 44.984 45.100 0.012 0.000 0.641 306 G HN 2.406 nan 8.290 nan 0.000 0.527 307 G N -1.162 107.638 108.800 0.001 0.000 2.674 307 G HA2 0.189 4.149 3.960 -0.000 0.000 0.686 307 G HA3 0.189 4.149 3.960 -0.000 0.000 0.686 307 G C 0.349 175.256 174.900 0.011 0.000 1.195 307 G CA 0.433 45.537 45.100 0.007 0.000 0.776 307 G HN 0.697 nan 8.290 nan 0.000 0.654 308 K N 0.366 120.774 120.400 0.014 0.000 2.218 308 K HA -0.217 4.103 4.320 -0.000 0.000 0.205 308 K C 2.721 179.348 176.600 0.045 0.000 1.046 308 K CA 1.960 58.257 56.287 0.017 0.000 0.933 308 K CB -0.041 32.482 32.500 0.039 0.000 0.728 308 K HN 0.666 nan 8.250 nan 0.000 0.454 309 Q N 0.782 120.631 119.800 0.081 0.000 2.291 309 Q HA -0.075 4.265 4.340 -0.000 0.000 0.205 309 Q C 0.560 176.567 176.000 0.012 0.000 0.970 309 Q CA 1.497 57.320 55.803 0.032 0.000 0.876 309 Q CB -0.355 28.376 28.738 -0.012 0.000 0.935 309 Q HN 0.209 nan 8.270 nan 0.000 0.455 310 G N 0.569 109.378 108.800 0.016 0.000 3.019 310 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 310 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 310 G C -0.847 174.107 174.900 0.090 0.000 1.056 310 G CA -0.074 45.058 45.100 0.053 0.000 0.774 310 G HN 0.332 nan 8.290 nan 0.000 0.583 311 S N 0.558 116.322 115.700 0.107 0.000 2.593 311 S HA 0.606 5.076 4.470 -0.000 0.000 0.297 311 S C 1.436 176.100 174.600 0.106 0.000 1.112 311 S CA -0.210 58.045 58.200 0.091 0.000 1.043 311 S CB 2.094 65.338 63.200 0.075 0.000 1.054 311 S HN 1.031 nan 8.310 nan 0.000 0.516 312 V N 1.534 121.500 119.914 0.087 0.000 2.407 312 V HA -0.007 4.113 4.120 -0.000 0.000 0.245 312 V C 0.449 176.591 176.094 0.080 0.000 1.041 312 V CA 1.143 63.493 62.300 0.083 0.000 1.040 312 V CB -0.326 31.541 31.823 0.073 0.000 0.671 312 V HN 0.690 nan 8.190 nan 0.000 0.455 313 N N 0.520 119.264 118.700 0.074 0.000 2.417 313 N HA 0.496 5.236 4.740 -0.000 0.000 0.274 313 N C -1.116 174.443 175.510 0.082 0.000 0.987 313 N CA 0.035 53.128 53.050 0.072 0.000 0.912 313 N CB 2.543 41.064 38.487 0.057 0.000 1.177 313 N HN 0.033 nan 8.380 nan 0.000 0.490 314 V N 0.964 120.938 119.914 0.100 0.000 2.638 314 V HA 0.186 4.306 4.120 -0.000 0.000 0.306 314 V C 0.282 176.460 176.094 0.140 0.000 1.052 314 V CA -1.007 61.371 62.300 0.130 0.000 0.885 314 V CB 2.416 34.346 31.823 0.180 0.000 0.999 314 V HN 0.632 nan 8.190 nan 0.000 0.424 315 E N 3.305 123.587 120.200 0.138 0.000 2.558 315 E HA 0.274 4.624 4.350 -0.000 0.000 0.255 315 E C 0.206 176.932 176.600 0.209 0.000 0.968 315 E CA 0.027 56.509 56.400 0.137 0.000 0.939 315 E CB 0.859 30.631 29.700 0.119 0.000 0.921 315 E HN 0.880 nan 8.360 nan 0.000 0.477 316 A N 5.952 128.839 122.820 0.112 0.000 2.304 316 A HA 0.426 4.746 4.320 -0.000 0.000 0.271 316 A C -2.169 175.441 177.584 0.043 0.000 1.091 316 A CA -1.332 50.720 52.037 0.026 0.000 0.812 316 A CB 0.274 19.247 19.000 -0.046 0.000 1.056 316 A HN 0.634 nan 8.150 nan 0.000 0.489 317 P HA 0.149 nan 4.420 nan 0.000 0.273 317 P C -0.866 176.391 177.300 -0.071 0.000 1.250 317 P CA -0.289 62.784 63.100 -0.046 0.000 0.793 317 P CB 0.410 31.955 31.700 -0.257 0.000 1.011 318 K N 1.747 122.112 120.400 -0.057 0.000 2.307 318 K HA 0.398 4.718 4.320 -0.000 0.000 0.240 318 K C 0.006 176.550 176.600 -0.092 0.000 1.214 318 K CA -0.009 56.243 56.287 -0.057 0.000 1.149 318 K CB -0.939 31.541 32.500 -0.033 0.000 1.668 318 K HN 0.468 nan 8.250 nan 0.000 0.314 319 I N 1.656 122.166 120.570 -0.099 0.000 2.686 319 I HA 0.257 4.427 4.170 -0.000 0.000 0.295 319 I C -2.282 173.789 176.117 -0.077 0.000 1.114 319 I CA -2.515 58.736 61.300 -0.083 0.000 1.038 319 I CB 2.364 40.301 38.000 -0.106 0.000 1.238 319 I HN 0.081 nan 8.210 nan 0.000 0.420 320 P HA 0.058 nan 4.420 nan 0.000 0.268 320 P C -0.680 176.546 177.300 -0.123 0.000 1.205 320 P CA -0.183 62.870 63.100 -0.079 0.000 0.771 320 P CB 0.471 32.132 31.700 -0.066 0.000 0.858 321 E N 1.781 121.897 120.200 -0.140 0.000 2.344 321 E HA 0.274 4.623 4.350 -0.000 0.000 0.270 321 E C -1.203 175.241 176.600 -0.260 0.000 1.021 321 E CA -0.463 55.823 56.400 -0.191 0.000 0.887 321 E CB 0.390 29.994 29.700 -0.161 0.000 0.997 321 E HN 0.100 nan 8.360 nan 0.000 0.429 322 V N 5.616 125.300 119.914 -0.385 0.000 2.447 322 V HA 0.266 4.386 4.120 -0.000 0.000 0.292 322 V C -0.397 175.135 176.094 -0.938 0.000 1.021 322 V CA -0.861 61.084 62.300 -0.592 0.000 0.850 322 V CB 1.526 32.978 31.823 -0.619 0.000 1.005 322 V HN 0.683 nan 8.190 nan 0.000 0.426 323 K N 3.385 123.318 120.400 -0.779 0.000 2.087 323 K HA 0.584 4.904 4.320 -0.000 0.000 0.255 323 K C -1.223 174.850 176.600 -0.879 0.000 0.988 323 K CA -0.355 55.501 56.287 -0.719 0.000 0.915 323 K CB 1.621 33.917 32.500 -0.340 0.000 1.043 323 K HN 0.566 nan 8.250 nan 0.000 0.457 324 W N 0.764 121.965 121.300 -0.165 0.000 2.666 324 W HA 0.276 4.936 4.660 -0.000 0.000 0.334 324 W C 0.131 176.594 176.519 -0.093 0.000 1.051 324 W CA -0.836 56.389 57.345 -0.200 0.000 1.224 324 W CB 1.053 30.319 29.460 -0.324 0.000 1.405 324 W HN 0.448 nan 8.180 nan 0.000 0.513 325 E N 2.156 122.470 120.200 0.189 0.000 2.418 325 E HA 0.030 4.380 4.350 -0.000 0.000 0.261 325 E C 0.182 176.858 176.600 0.128 0.000 1.070 325 E CA 0.144 56.609 56.400 0.109 0.000 0.931 325 E CB 0.531 30.283 29.700 0.086 0.000 0.954 325 E HN 0.143 nan 8.360 nan 0.000 0.439 326 K N 0.645 121.071 120.400 0.043 0.000 2.494 326 K HA -0.035 4.285 4.320 -0.000 0.000 0.273 326 K C 0.710 177.331 176.600 0.034 0.000 0.970 326 K CA 0.977 57.263 56.287 -0.002 0.000 0.963 326 K CB 0.363 32.733 32.500 -0.216 0.000 0.913 326 K HN 0.677 nan 8.250 nan 0.000 0.502 327 T N -0.897 113.730 114.554 0.122 0.000 3.122 327 T HA 0.100 4.450 4.350 -0.000 0.000 0.250 327 T C -0.226 174.587 174.700 0.189 0.000 1.067 327 T CA -0.193 61.995 62.100 0.148 0.000 0.966 327 T CB -0.361 68.594 68.868 0.146 0.000 1.002 327 T HN 0.560 nan 8.240 nan 0.000 0.542 328 Y N -1.843 118.458 120.300 0.002 0.000 2.609 328 Y HA 0.746 5.296 4.550 -0.000 0.000 0.336 328 Y C -1.701 174.206 175.900 0.012 0.000 1.129 328 Y CA -2.091 55.998 58.100 -0.019 0.000 1.040 328 Y CB 0.645 39.057 38.460 -0.079 0.000 1.310 328 Y HN -0.210 nan 8.280 nan 0.000 0.460 329 D N 2.073 122.487 120.400 0.023 0.000 2.210 329 D HA 0.176 4.816 4.640 -0.000 0.000 0.249 329 D C 0.495 176.844 176.300 0.081 0.000 1.078 329 D CA -0.212 53.765 54.000 -0.040 0.000 0.875 329 D CB 1.823 42.636 40.800 0.021 0.000 1.175 329 D HN 0.837 nan 8.370 nan 0.000 0.440 330 E N 1.316 121.507 120.200 -0.015 0.000 2.097 330 E HA -0.196 4.153 4.350 -0.000 0.000 0.196 330 E C 0.536 177.217 176.600 0.134 0.000 1.000 330 E CA 1.047 57.522 56.400 0.126 0.000 0.804 330 E CB 0.232 29.944 29.700 0.020 0.000 0.740 330 E HN 0.215 nan 8.360 nan 0.000 0.454 331 K N 1.807 122.242 120.400 0.058 0.000 2.404 331 K HA 0.040 4.360 4.320 -0.000 0.000 0.257 331 K C -1.229 175.404 176.600 0.056 0.000 1.026 331 K CA -0.354 55.958 56.287 0.042 0.000 0.951 331 K CB 0.914 33.381 32.500 -0.055 0.000 1.203 331 K HN -0.199 nan 8.250 nan 0.000 0.446 332 D N 3.401 123.856 120.400 0.090 0.000 2.339 332 D HA 0.075 4.715 4.640 -0.000 0.000 0.241 332 D C -0.069 176.154 176.300 -0.129 0.000 1.183 332 D CA 0.002 53.994 54.000 -0.013 0.000 0.859 332 D CB 0.771 41.556 40.800 -0.025 0.000 1.067 332 D HN 0.570 nan 8.370 nan 0.000 0.484 333 N N 2.739 121.423 118.700 -0.026 0.000 2.398 333 N HA 0.015 4.755 4.740 -0.000 0.000 0.188 333 N C -0.289 175.328 175.510 0.178 0.000 1.122 333 N CA -0.188 52.906 53.050 0.073 0.000 0.866 333 N CB -0.083 38.460 38.487 0.094 0.000 0.970 333 N HN 0.344 nan 8.380 nan 0.000 0.462 334 F N -0.013 120.069 119.950 0.219 0.000 3.074 334 F HA -0.247 4.280 4.527 0.000 0.000 0.287 334 F C 0.463 176.343 175.800 0.133 0.000 0.932 334 F CA 0.139 58.246 58.000 0.178 0.000 0.995 334 F CB -1.871 37.235 39.000 0.176 0.000 0.966 334 F HN 0.220 nan 8.300 nan 0.000 0.721 335 D N -1.111 119.437 120.400 0.247 0.000 2.354 335 D HA 0.066 4.706 4.640 -0.000 0.000 0.209 335 D C 1.254 177.645 176.300 0.151 0.000 1.015 335 D CA 0.898 55.003 54.000 0.175 0.000 0.867 335 D CB 0.464 41.339 40.800 0.125 0.000 0.933 335 D HN 0.308 nan 8.370 nan 0.000 0.520 336 S N 0.696 116.499 115.700 0.171 0.000 2.608 336 S HA 0.177 4.647 4.470 -0.000 0.000 0.291 336 S C 0.383 175.069 174.600 0.144 0.000 1.146 336 S CA -0.699 57.584 58.200 0.138 0.000 1.043 336 S CB 1.519 64.798 63.200 0.131 0.000 1.037 336 S HN -0.031 nan 8.310 nan 0.000 0.520 337 D N 1.836 122.300 120.400 0.108 0.000 2.339 337 D HA 0.085 4.725 4.640 -0.000 0.000 0.217 337 D C 0.261 176.615 176.300 0.090 0.000 1.050 337 D CA 0.152 54.208 54.000 0.094 0.000 0.856 337 D CB -0.060 40.783 40.800 0.071 0.000 0.922 337 D HN 0.410 nan 8.370 nan 0.000 0.518 338 K N 1.000 121.462 120.400 0.103 0.000 2.240 338 K HA 0.234 4.554 4.320 -0.000 0.000 0.271 338 K C -0.644 176.043 176.600 0.145 0.000 1.018 338 K CA -0.951 55.397 56.287 0.101 0.000 0.874 338 K CB 0.936 33.487 32.500 0.085 0.000 1.098 338 K HN -0.039 nan 8.250 nan 0.000 0.458 339 L N 4.628 125.935 121.223 0.141 0.000 2.490 339 L HA 0.023 4.363 4.340 -0.000 0.000 0.274 339 L C 0.404 177.419 176.870 0.242 0.000 1.201 339 L CA 0.590 55.559 54.840 0.215 0.000 0.869 339 L CB 0.273 42.414 42.059 0.136 0.000 1.123 339 L HN 0.736 nan 8.230 nan 0.000 0.484 340 N N 4.067 122.979 118.700 0.353 0.000 2.407 340 N HA -0.127 4.613 4.740 -0.000 0.000 0.250 340 N C 1.291 176.856 175.510 0.092 0.000 1.236 340 N CA 0.195 53.356 53.050 0.185 0.000 0.879 340 N CB 0.507 39.043 38.487 0.081 0.000 1.088 340 N HN 0.866 nan 8.380 nan 0.000 0.450 341 I N 3.252 123.843 120.570 0.035 0.000 2.567 341 I HA -0.247 3.922 4.170 -0.000 0.000 0.257 341 I C 1.305 177.401 176.117 -0.035 0.000 1.184 341 I CA 0.942 62.256 61.300 0.023 0.000 1.451 341 I CB -0.073 37.952 38.000 0.041 0.000 1.089 341 I HN 0.546 nan 8.210 nan 0.000 0.441 342 N N 0.276 118.877 118.700 -0.165 0.000 2.515 342 N HA -0.036 4.704 4.740 -0.000 0.000 0.185 342 N C -0.184 175.117 175.510 -0.350 0.000 1.109 342 N CA 0.462 53.328 53.050 -0.306 0.000 0.903 342 N CB 0.112 38.303 38.487 -0.493 0.000 0.969 342 N HN 0.153 nan 8.380 nan 0.000 0.450 343 F N 1.476 121.332 119.950 -0.157 0.000 2.394 343 F HA 0.333 4.859 4.527 -0.000 0.000 0.340 343 F C 0.797 176.498 175.800 -0.165 0.000 1.105 343 F CA -0.429 57.464 58.000 -0.178 0.000 1.124 343 F CB 1.020 39.930 39.000 -0.150 0.000 1.145 343 F HN -0.240 nan 8.300 nan 0.000 0.505 344 Q N 0.853 120.707 119.800 0.090 0.000 2.496 344 Q HA 0.704 5.044 4.340 -0.000 0.000 0.286 344 Q C -0.935 175.120 176.000 0.092 0.000 1.103 344 Q CA -1.086 54.760 55.803 0.071 0.000 0.813 344 Q CB 2.678 31.492 28.738 0.128 0.000 1.444 344 Q HN 0.724 nan 8.270 nan 0.000 0.443 345 S N -0.448 115.337 115.700 0.142 0.000 2.709 345 S HA 0.656 5.126 4.470 -0.000 0.000 0.302 345 S C -0.778 173.797 174.600 -0.043 0.000 1.127 345 S CA -0.894 57.306 58.200 -0.001 0.000 0.905 345 S CB 0.705 63.860 63.200 -0.074 0.000 1.151 345 S HN 0.482 nan 8.310 nan 0.000 0.510 346 L N 2.007 123.040 121.223 -0.317 0.000 2.265 346 L HA 0.521 4.861 4.340 -0.000 0.000 0.288 346 L C 1.174 177.878 176.870 -0.276 0.000 1.058 346 L CA -0.430 54.115 54.840 -0.492 0.000 0.809 346 L CB 0.464 42.185 42.059 -0.564 0.000 1.179 346 L HN 0.943 nan 8.230 nan 0.000 0.429 347 R N 1.344 121.725 120.500 -0.198 0.000 2.248 347 R HA -0.245 4.095 4.340 -0.000 0.000 0.154 347 R C 0.118 176.261 176.300 -0.262 0.000 0.881 347 R CA 2.087 58.092 56.100 -0.159 0.000 1.877 347 R CB -1.274 28.892 30.300 -0.224 0.000 0.832 347 R HN 0.726 nan 8.270 nan 0.000 0.665 348 I N -1.334 118.972 120.570 -0.441 0.000 2.892 348 I HA 0.627 4.797 4.170 -0.000 0.000 0.306 348 I C -2.672 172.835 176.117 -1.017 0.000 1.078 348 I CA -2.981 57.870 61.300 -0.748 0.000 1.032 348 I CB 2.246 40.010 38.000 -0.393 0.000 1.229 348 I HN -0.272 nan 8.210 nan 0.000 0.435 349 P HA 0.196 nan 4.420 nan 0.000 0.265 349 P C -0.621 176.527 177.300 -0.255 0.000 1.193 349 P CA 0.086 62.839 63.100 -0.579 0.000 0.765 349 P CB 0.454 31.970 31.700 -0.307 0.000 0.823 350 L N 2.425 123.586 121.223 -0.104 0.000 2.426 350 L HA 0.289 4.629 4.340 -0.000 0.000 0.271 350 L C 1.356 178.196 176.870 -0.050 0.000 1.169 350 L CA 0.261 55.059 54.840 -0.071 0.000 0.836 350 L CB 0.133 42.168 42.059 -0.041 0.000 1.112 350 L HN 0.470 nan 8.230 nan 0.000 0.465 351 T N -2.461 112.066 114.554 -0.045 0.000 2.926 351 T HA 0.280 4.630 4.350 -0.000 0.000 0.289 351 T C 0.655 175.349 174.700 -0.011 0.000 1.054 351 T CA -0.897 61.183 62.100 -0.033 0.000 1.015 351 T CB 1.687 70.525 68.868 -0.051 0.000 1.167 351 T HN 0.473 nan 8.240 nan 0.000 0.526 352 E N 0.602 120.795 120.200 -0.012 0.000 2.401 352 E HA -0.069 4.281 4.350 -0.000 0.000 0.199 352 E C 1.120 177.697 176.600 -0.039 0.000 1.023 352 E CA 0.559 56.966 56.400 0.012 0.000 0.859 352 E CB -0.184 29.513 29.700 -0.005 0.000 0.780 352 E HN 0.486 nan 8.360 nan 0.000 0.523 353 N N -0.044 118.593 118.700 -0.105 0.000 2.422 353 N HA 0.065 4.805 4.740 -0.000 0.000 0.181 353 N C 1.605 177.067 175.510 -0.080 0.000 1.080 353 N CA 0.339 53.247 53.050 -0.236 0.000 0.893 353 N CB 0.407 38.786 38.487 -0.180 0.000 0.973 353 N HN 0.269 nan 8.380 nan 0.000 0.456 354 I N -0.708 119.902 120.570 0.066 0.000 3.194 354 I HA 0.230 4.400 4.170 -0.000 0.000 0.271 354 I C 0.353 176.593 176.117 0.205 0.000 1.150 354 I CA 0.081 61.456 61.300 0.124 0.000 1.440 354 I CB 0.348 38.358 38.000 0.017 0.000 1.276 354 I HN -0.101 nan 8.210 nan 0.000 0.457 355 A N 0.022 122.925 122.820 0.139 0.000 2.427 355 A HA 0.737 5.057 4.320 -0.000 0.000 0.298 355 A C -0.823 176.800 177.584 0.064 0.000 1.036 355 A CA -0.310 51.751 52.037 0.040 0.000 0.701 355 A CB 1.748 20.707 19.000 -0.069 0.000 1.250 355 A HN -0.004 nan 8.150 nan 0.000 0.412 356 S N 1.506 117.223 115.700 0.029 0.000 2.548 356 S HA 0.553 5.023 4.470 -0.000 0.000 0.276 356 S C -0.104 174.479 174.600 -0.028 0.000 1.129 356 S CA -0.531 57.697 58.200 0.047 0.000 0.931 356 S CB 0.983 64.281 63.200 0.163 0.000 1.068 356 S HN 0.667 nan 8.310 nan 0.000 0.480 357 L N 3.886 125.103 121.223 -0.010 0.000 2.592 357 L HA 0.361 4.701 4.340 -0.000 0.000 0.227 357 L C 1.349 178.242 176.870 0.040 0.000 1.127 357 L CA 0.364 55.205 54.840 0.001 0.000 0.884 357 L CB 0.020 42.102 42.059 0.037 0.000 1.065 357 L HN 0.579 nan 8.230 nan 0.000 0.457 358 K N -0.515 119.912 120.400 0.046 0.000 2.399 358 K HA 0.279 4.599 4.320 -0.000 0.000 0.204 358 K C 1.393 178.030 176.600 0.063 0.000 1.023 358 K CA 0.148 56.468 56.287 0.055 0.000 1.127 358 K CB 0.810 33.340 32.500 0.051 0.000 0.856 358 K HN 0.145 nan 8.250 nan 0.000 0.514 359 A N 1.082 123.941 122.820 0.065 0.000 2.035 359 A HA 0.117 4.437 4.320 -0.000 0.000 0.208 359 A C 0.549 178.168 177.584 0.058 0.000 1.206 359 A CA 0.622 52.707 52.037 0.080 0.000 0.773 359 A CB 0.388 19.453 19.000 0.108 0.000 0.878 359 A HN 0.086 nan 8.150 nan 0.000 0.469 360 K N 0.393 120.822 120.400 0.049 0.000 2.615 360 K HA 0.304 4.624 4.320 -0.000 0.000 0.249 360 K C -1.270 175.375 176.600 0.074 0.000 0.977 360 K CA -0.708 55.615 56.287 0.060 0.000 0.833 360 K CB 1.188 33.725 32.500 0.061 0.000 1.208 360 K HN 0.007 nan 8.250 nan 0.000 0.443 361 K N 2.040 122.486 120.400 0.078 0.000 2.511 361 K HA 0.076 4.396 4.320 -0.000 0.000 0.280 361 K C 0.821 177.489 176.600 0.114 0.000 1.008 361 K CA 2.055 58.396 56.287 0.089 0.000 1.050 361 K CB 0.131 32.677 32.500 0.077 0.000 0.889 361 K HN 0.792 nan 8.250 nan 0.000 0.484 362 G N 2.897 111.785 108.800 0.147 0.000 2.159 362 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.256 362 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.256 362 G C -0.247 174.806 174.900 0.255 0.000 0.977 362 G CA 0.263 45.479 45.100 0.195 0.000 0.652 362 G HN 0.697 nan 8.290 nan 0.000 0.531 363 N N -0.758 118.061 118.700 0.197 0.000 2.262 363 N HA 0.569 5.309 4.740 -0.000 0.000 0.295 363 N C -1.316 174.166 175.510 -0.046 0.000 1.161 363 N CA -0.755 52.394 53.050 0.165 0.000 0.767 363 N CB 2.242 40.811 38.487 0.136 0.000 1.499 363 N HN 0.176 nan 8.380 nan 0.000 0.476 364 L N 1.700 122.724 121.223 -0.331 0.000 2.265 364 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 364 L C 0.066 176.812 176.870 -0.207 0.000 1.033 364 L CA -0.349 54.168 54.840 -0.539 0.000 0.814 364 L CB 0.494 41.782 42.059 -1.284 0.000 1.203 364 L HN 0.470 nan 8.230 nan 0.000 0.423 365 R N 5.598 125.981 120.500 -0.195 0.000 2.229 365 R HA 0.559 4.899 4.340 -0.000 0.000 0.328 365 R C -1.487 174.616 176.300 -0.328 0.000 1.009 365 R CA -0.472 55.472 56.100 -0.260 0.000 0.864 365 R CB 0.533 30.610 30.300 -0.372 0.000 1.085 365 R HN 0.755 nan 8.270 nan 0.000 0.453 366 L N 5.924 127.014 121.223 -0.223 0.000 2.287 366 L HA 0.368 4.708 4.340 -0.000 0.000 0.287 366 L C -0.935 175.803 176.870 -0.221 0.000 1.022 366 L CA -0.961 53.780 54.840 -0.164 0.000 0.814 366 L CB 1.157 43.198 42.059 -0.031 0.000 1.217 366 L HN 0.621 nan 8.230 nan 0.000 0.420 367 Y N 1.316 121.616 120.300 0.000 0.000 2.383 367 Y HA 0.336 4.886 4.550 0.000 0.000 0.344 367 Y C 1.257 177.160 175.900 0.004 0.000 0.986 367 Y CA -0.482 57.624 58.100 0.010 0.000 1.175 367 Y CB 1.059 39.517 38.460 -0.005 0.000 1.152 367 Y HN 0.657 nan 8.280 nan 0.000 0.511 368 G N 4.281 113.166 108.800 0.142 0.000 2.265 368 G HA2 0.182 4.142 3.960 -0.000 0.000 0.240 368 G HA3 0.182 4.142 3.960 -0.000 0.000 0.240 368 G C 0.188 175.126 174.900 0.064 0.000 1.270 368 G CA -0.362 44.786 45.100 0.079 0.000 0.901 368 G HN 0.494 nan 8.290 nan 0.000 0.507 369 K N 1.511 121.927 120.400 0.028 0.000 2.221 369 K HA 0.305 4.625 4.320 -0.000 0.000 0.294 369 K C 0.477 177.078 176.600 0.001 0.000 0.960 369 K CA -0.575 55.722 56.287 0.016 0.000 1.024 369 K CB 0.116 32.624 32.500 0.013 0.000 3.406 369 K HN 0.627 nan 8.250 nan 0.000 1.152 370 E N 1.395 121.595 120.200 -0.000 0.000 2.342 370 E HA 0.158 4.508 4.350 -0.000 0.000 0.257 370 E C -0.043 176.544 176.600 -0.022 0.000 1.150 370 E CA -0.368 56.034 56.400 0.003 0.000 0.926 370 E CB 0.878 30.598 29.700 0.032 0.000 1.074 370 E HN 0.477 nan 8.360 nan 0.000 0.449 371 S N 0.271 115.964 115.700 -0.011 0.000 2.606 371 S HA 0.044 4.514 4.470 -0.000 0.000 0.257 371 S C 1.104 175.647 174.600 -0.095 0.000 1.327 371 S CA -0.459 57.712 58.200 -0.048 0.000 0.984 371 S CB 0.310 63.516 63.200 0.009 0.000 0.941 371 S HN 0.527 nan 8.310 nan 0.000 0.576 372 L N 0.825 121.900 121.223 -0.247 0.000 2.450 372 L HA -0.046 4.294 4.340 -0.000 0.000 0.224 372 L C 2.475 179.350 176.870 0.008 0.000 1.149 372 L CA 1.332 55.941 54.840 -0.386 0.000 0.816 372 L CB -0.958 40.404 42.059 -1.162 0.000 0.932 372 L HN 1.024 nan 8.230 nan 0.000 0.449 373 T N -5.650 109.015 114.554 0.186 0.000 3.086 373 T HA 0.051 4.401 4.350 -0.000 0.000 0.250 373 T C 0.847 175.711 174.700 0.272 0.000 1.074 373 T CA -0.144 62.186 62.100 0.383 0.000 0.988 373 T CB 0.194 69.362 68.868 0.500 0.000 0.988 373 T HN 0.092 nan 8.240 nan 0.000 0.530 374 S N 2.133 117.942 115.700 0.181 0.000 2.537 374 S HA 0.356 4.826 4.470 -0.000 0.000 0.275 374 S C 1.217 175.912 174.600 0.159 0.000 1.272 374 S CA -0.293 58.020 58.200 0.188 0.000 1.050 374 S CB 0.859 64.150 63.200 0.153 0.000 0.961 374 S HN 0.529 nan 8.310 nan 0.000 0.496 375 T N 2.682 117.344 114.554 0.181 0.000 3.206 375 T HA 0.308 4.658 4.350 -0.000 0.000 0.253 375 T C 0.609 175.147 174.700 -0.270 0.000 1.042 375 T CA -0.064 62.015 62.100 -0.034 0.000 0.931 375 T CB -0.415 68.400 68.868 -0.088 0.000 1.029 375 T HN 0.508 nan 8.240 nan 0.000 0.564 376 F N 1.779 121.715 119.950 -0.024 0.000 2.435 376 F HA 0.391 4.918 4.527 -0.000 0.000 0.227 376 F C 0.958 176.718 175.800 -0.066 0.000 1.040 376 F CA -0.291 57.683 58.000 -0.043 0.000 1.025 376 F CB -0.064 38.919 39.000 -0.029 0.000 1.256 376 F HN -0.053 nan 8.300 nan 0.000 0.664 377 T N 2.069 116.714 114.554 0.152 0.000 2.912 377 T HA 0.376 4.726 4.350 -0.000 0.000 0.326 377 T C -0.815 173.894 174.700 0.016 0.000 1.080 377 T CA -0.533 61.591 62.100 0.040 0.000 1.000 377 T CB 0.821 69.712 68.868 0.038 0.000 1.008 377 T HN 0.075 nan 8.240 nan 0.000 0.473 378 Q N 1.635 121.425 119.800 -0.017 0.000 2.316 378 Q HA 0.631 4.971 4.340 -0.000 0.000 0.264 378 Q C -0.419 175.580 176.000 -0.002 0.000 0.987 378 Q CA -0.916 54.880 55.803 -0.011 0.000 0.852 378 Q CB 2.224 30.962 28.738 0.001 0.000 1.287 378 Q HN 0.732 nan 8.270 nan 0.000 0.448 379 A N 3.544 126.363 122.820 -0.002 0.000 2.915 379 A HA 0.379 4.698 4.320 -0.000 0.000 0.292 379 A C -1.102 176.498 177.584 0.027 0.000 1.632 379 A CA 0.133 52.168 52.037 -0.003 0.000 1.337 379 A CB -0.554 18.447 19.000 0.002 0.000 1.111 379 A HN 0.501 nan 8.150 nan 0.000 0.569 380 F N 3.444 123.271 119.950 -0.205 0.000 2.651 380 F HA 0.558 5.085 4.527 -0.000 0.000 0.329 380 F C -1.108 174.562 175.800 -0.217 0.000 1.186 380 F CA -2.137 55.716 58.000 -0.246 0.000 1.046 380 F CB 1.236 40.068 39.000 -0.279 0.000 1.296 380 F HN 0.510 nan 8.300 nan 0.000 0.497 381 I N 3.187 123.593 120.570 -0.273 0.000 2.646 381 I HA 1.045 5.215 4.170 -0.000 0.000 0.299 381 I C -1.059 174.780 176.117 -0.464 0.000 1.036 381 I CA -0.759 60.266 61.300 -0.458 0.000 1.074 381 I CB 1.954 39.624 38.000 -0.549 0.000 1.258 381 I HN 0.795 nan 8.210 nan 0.000 0.430 382 A N 4.249 126.891 122.820 -0.296 0.000 2.606 382 A HA 0.920 5.240 4.320 -0.000 0.000 0.293 382 A C -1.123 176.554 177.584 0.155 0.000 1.082 382 A CA -0.981 51.011 52.037 -0.075 0.000 0.685 382 A CB 1.874 20.743 19.000 -0.219 0.000 1.284 382 A HN 0.952 nan 8.150 nan 0.000 0.408 383 R N 0.175 120.735 120.500 0.101 0.000 2.854 383 R HA 0.787 5.127 4.340 -0.000 0.000 0.271 383 R C -0.790 175.204 176.300 -0.510 0.000 0.994 383 R CA -0.837 55.114 56.100 -0.248 0.000 0.945 383 R CB 0.916 30.889 30.300 -0.546 0.000 1.194 383 R HN 0.613 nan 8.270 nan 0.000 0.476 384 R N 0.867 120.832 120.500 -0.891 0.000 2.590 384 R HA 0.095 4.435 4.340 -0.000 0.000 0.274 384 R C -0.573 175.412 176.300 -0.525 0.000 1.061 384 R CA -0.166 55.335 56.100 -0.998 0.000 1.081 384 R CB 0.350 30.171 30.300 -0.800 0.000 0.984 384 R HN 0.482 nan 8.270 nan 0.000 0.448 385 W N 2.482 123.459 121.300 -0.538 0.000 2.322 385 W HA 0.021 4.681 4.660 0.000 0.000 0.328 385 W C 0.712 177.022 176.519 -0.349 0.000 1.395 385 W CA 0.114 57.230 57.345 -0.382 0.000 1.267 385 W CB 0.084 29.543 29.460 -0.002 0.000 1.259 385 W HN 0.577 nan 8.180 nan 0.000 0.560 386 Q N 1.619 121.342 119.800 -0.129 0.000 2.118 386 Q HA 0.174 4.514 4.340 -0.000 0.000 0.219 386 Q C 0.151 176.120 176.000 -0.053 0.000 0.794 386 Q CA -0.044 55.703 55.803 -0.092 0.000 1.035 386 Q CB 1.165 29.825 28.738 -0.129 0.000 1.177 386 Q HN 0.342 nan 8.270 nan 0.000 0.478 387 S N -1.379 114.316 115.700 -0.008 0.000 2.570 387 S HA 0.395 4.865 4.470 -0.000 0.000 0.270 387 S C -0.615 174.032 174.600 0.077 0.000 1.149 387 S CA -0.567 57.622 58.200 -0.018 0.000 0.837 387 S CB 0.544 63.799 63.200 0.091 0.000 1.124 387 S HN 0.139 nan 8.310 nan 0.000 0.465 388 F N 1.714 121.818 119.950 0.257 0.000 2.661 388 F HA 0.401 4.928 4.527 -0.000 0.000 0.298 388 F C 1.281 177.146 175.800 0.109 0.000 1.137 388 F CA 0.522 58.662 58.000 0.233 0.000 1.454 388 F CB 0.156 39.261 39.000 0.175 0.000 1.103 388 F HN 0.393 nan 8.300 nan 0.000 0.577 389 K N 0.666 121.207 120.400 0.235 0.000 2.578 389 K HA 0.478 4.798 4.320 -0.000 0.000 0.250 389 K C -1.395 175.233 176.600 0.047 0.000 0.955 389 K CA -0.534 55.778 56.287 0.042 0.000 0.825 389 K CB 1.287 33.821 32.500 0.056 0.000 1.151 389 K HN -0.026 nan 8.250 nan 0.000 0.432 390 F N -0.329 119.486 119.950 -0.224 0.000 2.770 390 F HA 0.484 5.011 4.527 -0.000 0.000 0.313 390 F C -1.838 173.770 175.800 -0.319 0.000 1.154 390 F CA -1.166 56.631 58.000 -0.338 0.000 0.923 390 F CB 1.060 39.747 39.000 -0.522 0.000 1.301 390 F HN 0.208 nan 8.300 nan 0.000 0.449 391 D N 1.546 121.879 120.400 -0.112 0.000 2.256 391 D HA 0.725 5.365 4.640 -0.000 0.000 0.246 391 D C -0.982 175.339 176.300 0.035 0.000 1.042 391 D CA -0.190 53.726 54.000 -0.140 0.000 0.841 391 D CB 2.034 42.733 40.800 -0.169 0.000 1.223 391 D HN 0.975 nan 8.370 nan 0.000 0.470 392 A N 1.158 124.018 122.820 0.067 0.000 2.386 392 A HA 0.813 5.133 4.320 -0.000 0.000 0.311 392 A C -0.568 177.004 177.584 -0.019 0.000 1.068 392 A CA -0.541 51.533 52.037 0.061 0.000 0.743 392 A CB 1.283 20.457 19.000 0.290 0.000 1.258 392 A HN 0.553 nan 8.150 nan 0.000 0.429 393 S N 0.138 115.758 115.700 -0.133 0.000 2.615 393 S HA 0.900 5.370 4.470 -0.000 0.000 0.269 393 S C -0.568 174.089 174.600 0.095 0.000 1.161 393 S CA -0.131 58.130 58.200 0.101 0.000 0.817 393 S CB 1.651 65.005 63.200 0.256 0.000 1.131 393 S HN 1.691 nan 8.310 nan 0.000 0.467 394 T N 0.020 114.705 114.554 0.218 0.000 2.739 394 T HA 0.781 5.131 4.350 -0.000 0.000 0.303 394 T C -1.787 172.753 174.700 -0.266 0.000 1.389 394 T CA 0.083 62.151 62.100 -0.053 0.000 1.001 394 T CB 1.414 70.501 68.868 0.364 0.000 1.436 394 T HN 1.805 nan 8.240 nan 0.000 0.500 395 S N 0.979 116.352 115.700 -0.546 0.000 2.541 395 S HA 0.792 5.262 4.470 -0.000 0.000 0.280 395 S C -1.481 173.099 174.600 -0.033 0.000 1.112 395 S CA -0.601 57.422 58.200 -0.295 0.000 0.925 395 S CB 1.644 64.475 63.200 -0.615 0.000 1.067 395 S HN 0.868 nan 8.310 nan 0.000 0.479 396 V N 2.354 122.228 119.914 -0.067 0.000 2.735 396 V HA 0.837 4.957 4.120 -0.000 0.000 0.310 396 V C -0.567 175.284 176.094 -0.404 0.000 1.061 396 V CA -0.275 61.789 62.300 -0.393 0.000 0.913 396 V CB 2.154 33.570 31.823 -0.678 0.000 1.005 396 V HN 1.142 nan 8.190 nan 0.000 0.428 397 S N 6.347 121.651 115.700 -0.661 0.000 2.449 397 S HA 0.837 5.307 4.470 -0.000 0.000 0.310 397 S C -1.395 173.037 174.600 -0.281 0.000 1.096 397 S CA -0.381 57.401 58.200 -0.695 0.000 1.095 397 S CB 0.904 63.362 63.200 -1.236 0.000 1.007 397 S HN 0.821 nan 8.310 nan 0.000 0.474 398 F N 2.953 122.692 119.950 -0.352 0.000 2.654 398 F HA 0.484 5.011 4.527 -0.000 0.000 0.314 398 F C -0.857 174.841 175.800 -0.169 0.000 1.116 398 F CA -0.617 57.236 58.000 -0.245 0.000 1.017 398 F CB 1.785 40.654 39.000 -0.219 0.000 1.285 398 F HN 0.436 nan 8.300 nan 0.000 0.448 399 S N 6.266 121.612 115.700 -0.590 0.000 2.060 399 S HA 0.336 4.806 4.470 -0.000 0.000 0.156 399 S C -2.788 171.422 174.600 -0.651 0.000 1.690 399 S CA -0.992 56.924 58.200 -0.474 0.000 1.238 399 S CB 0.479 63.501 63.200 -0.296 0.000 1.150 399 S HN 0.343 nan 8.310 nan 0.000 0.437 400 P HA 0.289 nan 4.420 nan 0.000 0.275 400 P C -0.506 176.540 177.300 -0.424 0.000 1.228 400 P CA -0.147 62.581 63.100 -0.619 0.000 0.786 400 P CB 0.849 32.343 31.700 -0.343 0.000 0.927 401 D N -0.738 119.294 120.400 -0.612 0.000 2.513 401 D HA 0.151 4.791 4.640 -0.000 0.000 0.222 401 D C -0.076 175.225 176.300 -1.665 0.000 1.210 401 D CA -0.306 53.045 54.000 -1.080 0.000 0.825 401 D CB 0.049 40.435 40.800 -0.691 0.000 1.037 401 D HN 0.333 nan 8.370 nan 0.000 0.506 402 T N -1.127 112.818 114.554 -1.016 0.000 2.840 402 T HA 0.350 4.700 4.350 -0.000 0.000 0.317 402 T C -0.214 174.383 174.700 -0.170 0.000 1.401 402 T CA -0.860 60.732 62.100 -0.847 0.000 1.028 402 T CB 0.330 68.720 68.868 -0.797 0.000 1.317 402 T HN -0.086 nan 8.240 nan 0.000 0.495 403 F N 1.257 121.400 119.950 0.321 0.000 2.546 403 F HA 0.203 4.730 4.527 -0.000 0.000 0.298 403 F C 1.988 177.864 175.800 0.127 0.000 1.120 403 F CA 0.359 58.510 58.000 0.252 0.000 1.456 403 F CB -0.839 38.297 39.000 0.227 0.000 1.088 403 F HN 0.554 nan 8.300 nan 0.000 0.572 404 Q N 0.499 120.233 119.800 -0.109 0.000 2.515 404 Q HA 0.017 4.356 4.340 -0.000 0.000 0.212 404 Q C -0.040 175.976 176.000 0.027 0.000 0.970 404 Q CA 0.575 56.374 55.803 -0.007 0.000 0.941 404 Q CB -0.094 28.569 28.738 -0.126 0.000 0.998 404 Q HN 0.606 nan 8.270 nan 0.000 0.518 405 Q N -0.323 119.510 119.800 0.056 0.000 2.330 405 Q HA 0.669 5.009 4.340 -0.000 0.000 0.269 405 Q C -1.361 174.838 176.000 0.332 0.000 1.022 405 Q CA -0.540 55.367 55.803 0.173 0.000 0.796 405 Q CB 2.329 31.103 28.738 0.060 0.000 1.271 405 Q HN 0.095 nan 8.270 nan 0.000 0.450 406 A N 1.426 124.440 122.820 0.325 0.000 2.547 406 A HA 0.919 5.239 4.320 -0.000 0.000 0.297 406 A C -1.724 175.787 177.584 -0.122 0.000 1.056 406 A CA -0.435 51.742 52.037 0.234 0.000 0.688 406 A CB 1.714 20.788 19.000 0.123 0.000 1.282 406 A HN 0.684 nan 8.150 nan 0.000 0.400 407 A N 0.489 123.117 122.820 -0.319 0.000 2.486 407 A HA 1.007 5.327 4.320 -0.000 0.000 0.300 407 A C 0.071 177.586 177.584 -0.115 0.000 1.048 407 A CA 0.124 51.901 52.037 -0.433 0.000 0.696 407 A CB 1.505 19.851 19.000 -1.089 0.000 1.278 407 A HN 2.644 nan 8.150 nan 0.000 0.405 408 G N -0.511 108.324 108.800 0.058 0.000 2.435 408 G HA2 0.565 4.525 3.960 -0.000 0.000 0.228 408 G HA3 0.565 4.525 3.960 -0.000 0.000 0.228 408 G C -2.079 172.941 174.900 0.202 0.000 1.198 408 G CA -0.011 45.186 45.100 0.161 0.000 0.948 408 G HN 1.599 nan 8.290 nan 0.000 0.487 409 L N 0.563 121.898 121.223 0.186 0.000 2.329 409 L HA 0.896 5.236 4.340 -0.000 0.000 0.279 409 L C -0.474 176.532 176.870 0.226 0.000 1.014 409 L CA -0.133 54.873 54.840 0.277 0.000 0.814 409 L CB 2.172 44.457 42.059 0.377 0.000 1.257 409 L HN 0.654 nan 8.230 nan 0.000 0.424 410 T N 3.226 117.978 114.554 0.330 0.000 2.952 410 T HA 0.419 4.769 4.350 -0.000 0.000 0.305 410 T C -1.221 173.804 174.700 0.542 0.000 1.064 410 T CA -0.362 61.933 62.100 0.324 0.000 1.008 410 T CB 1.070 69.955 68.868 0.028 0.000 1.078 410 T HN 0.639 nan 8.240 nan 0.000 0.459 411 C N 3.343 123.001 119.300 0.597 0.000 2.319 411 C HA 0.758 5.218 4.460 -0.000 0.000 0.335 411 C C -0.640 174.732 174.990 0.637 0.000 1.274 411 C CA -0.823 58.568 59.018 0.622 0.000 1.806 411 C CB -0.890 27.113 27.740 0.438 0.000 2.329 411 C HN 0.922 nan 8.230 nan 0.000 0.524 412 Y N 1.847 122.441 120.300 0.489 0.000 2.479 412 Y HA 0.474 5.024 4.550 -0.000 0.000 0.338 412 Y C -0.472 175.699 175.900 0.452 0.000 1.055 412 Y CA -0.618 57.795 58.100 0.523 0.000 1.023 412 Y CB 0.951 39.790 38.460 0.632 0.000 1.287 412 Y HN 0.721 nan 8.280 nan 0.000 0.447 413 Y N 4.025 124.264 120.300 -0.102 0.000 2.583 413 Y HA 0.309 4.859 4.550 -0.000 0.000 0.270 413 Y C -0.117 175.636 175.900 -0.245 0.000 1.113 413 Y CA 1.037 59.105 58.100 -0.053 0.000 1.307 413 Y CB 0.450 38.873 38.460 -0.063 0.000 1.369 413 Y HN 0.746 nan 8.280 nan 0.000 0.506 414 N N -2.222 116.345 118.700 -0.221 0.000 3.316 414 N HA 0.105 4.845 4.740 -0.000 0.000 0.300 414 N C 0.319 175.726 175.510 -0.171 0.000 1.567 414 N CA 0.230 53.162 53.050 -0.197 0.000 0.821 414 N CB 0.332 38.902 38.487 0.139 0.000 1.748 414 N HN 0.032 nan 8.380 nan 0.000 0.603 415 T N -3.049 111.608 114.554 0.172 0.000 3.025 415 T HA -0.106 4.244 4.350 -0.000 0.000 0.270 415 T C 0.588 175.614 174.700 0.543 0.000 1.126 415 T CA 1.555 63.906 62.100 0.419 0.000 1.105 415 T CB -0.555 68.521 68.868 0.347 0.000 0.884 415 T HN 0.776 nan 8.240 nan 0.000 0.522 416 E N 0.334 120.693 120.200 0.265 0.000 2.734 416 E HA 0.227 4.577 4.350 -0.000 0.000 0.211 416 E C -0.484 175.999 176.600 -0.195 0.000 0.991 416 E CA -0.720 55.726 56.400 0.076 0.000 1.065 416 E CB 0.264 30.069 29.700 0.174 0.000 1.047 416 E HN 0.252 nan 8.360 nan 0.000 0.470 417 N N 2.113 120.722 118.700 -0.151 0.000 2.594 417 N HA 0.178 4.918 4.740 -0.000 0.000 0.280 417 N C -1.573 173.926 175.510 -0.019 0.000 1.156 417 N CA -0.383 52.566 53.050 -0.169 0.000 0.831 417 N CB 1.063 39.528 38.487 -0.038 0.000 1.379 417 N HN 0.312 nan 8.380 nan 0.000 0.536 418 W N 0.259 121.572 121.300 0.022 0.000 2.986 418 W HA 0.485 5.145 4.660 -0.000 0.000 0.345 418 W C -1.268 175.328 176.519 0.128 0.000 1.191 418 W CA -0.928 56.480 57.345 0.106 0.000 1.170 418 W CB 0.371 29.935 29.460 0.174 0.000 1.438 418 W HN 0.282 nan 8.180 nan 0.000 0.567 419 S N 0.329 116.371 115.700 0.570 0.000 2.618 419 S HA 0.830 5.300 4.470 -0.000 0.000 0.277 419 S C -1.235 173.594 174.600 0.381 0.000 1.138 419 S CA -0.558 57.858 58.200 0.360 0.000 0.844 419 S CB 2.705 65.720 63.200 -0.307 0.000 1.127 419 S HN 0.829 nan 8.310 nan 0.000 0.474 420 T N 0.581 115.225 114.554 0.150 0.000 2.942 420 T HA 0.529 4.879 4.350 -0.000 0.000 0.327 420 T C -1.792 172.695 174.700 -0.355 0.000 1.360 420 T CA -0.667 61.370 62.100 -0.105 0.000 1.055 420 T CB 1.172 70.041 68.868 0.001 0.000 1.261 420 T HN 0.895 nan 8.240 nan 0.000 0.485 421 I N 3.537 123.761 120.570 -0.578 0.000 2.377 421 I HA 0.575 4.745 4.170 -0.000 0.000 0.293 421 I C -0.621 175.453 176.117 -0.072 0.000 0.987 421 I CA -0.423 60.701 61.300 -0.294 0.000 1.185 421 I CB 1.195 39.028 38.000 -0.278 0.000 1.341 421 I HN 0.694 nan 8.210 nan 0.000 0.455 422 Q N 5.358 125.158 119.800 -0.001 0.000 2.394 422 Q HA 0.490 4.830 4.340 -0.000 0.000 0.273 422 Q C -1.370 174.675 176.000 0.075 0.000 1.089 422 Q CA -0.960 54.866 55.803 0.038 0.000 0.812 422 Q CB 3.161 31.929 28.738 0.050 0.000 1.353 422 Q HN 0.462 nan 8.270 nan 0.000 0.438 423 V N 1.691 121.667 119.914 0.104 0.000 2.406 423 V HA 0.444 4.563 4.120 -0.000 0.000 0.272 423 V C 0.166 176.423 176.094 0.271 0.000 1.043 423 V CA 0.214 62.616 62.300 0.170 0.000 0.915 423 V CB 1.126 33.068 31.823 0.198 0.000 0.988 423 V HN 0.886 nan 8.190 nan 0.000 0.466 424 T N 3.874 118.564 114.554 0.226 0.000 2.587 424 T HA 0.599 4.949 4.350 -0.000 0.000 0.282 424 T C -2.192 172.673 174.700 0.276 0.000 1.018 424 T CA -0.527 61.737 62.100 0.273 0.000 1.120 424 T CB 1.303 70.318 68.868 0.244 0.000 1.538 424 T HN 0.657 nan 8.240 nan 0.000 0.480 425 W N 1.506 122.849 121.300 0.072 0.000 3.107 425 W HA 0.716 5.375 4.660 -0.000 0.000 0.331 425 W C -1.526 175.056 176.519 0.105 0.000 1.204 425 W CA -0.540 56.828 57.345 0.037 0.000 1.184 425 W CB 1.356 30.794 29.460 -0.036 0.000 1.421 425 W HN 0.691 nan 8.180 nan 0.000 0.544 426 N N 2.795 121.031 118.700 -0.773 0.000 2.235 426 N HA 0.122 4.862 4.740 -0.000 0.000 0.293 426 N C 0.095 174.746 175.510 -1.433 0.000 1.083 426 N CA -0.267 52.344 53.050 -0.731 0.000 0.801 426 N CB 2.222 40.493 38.487 -0.360 0.000 1.559 426 N HN 0.655 nan 8.380 nan 0.000 0.472 427 E N 0.807 120.493 120.200 -0.857 0.000 2.118 427 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 427 E C 0.214 176.587 176.600 -0.378 0.000 0.992 427 E CA 1.699 57.761 56.400 -0.564 0.000 0.804 427 E CB 0.218 29.887 29.700 -0.052 0.000 0.741 427 E HN 0.536 nan 8.360 nan 0.000 0.458 428 D N -0.841 119.372 120.400 -0.313 0.000 2.338 428 D HA 0.064 4.704 4.640 -0.000 0.000 0.208 428 D C 1.088 177.269 176.300 -0.198 0.000 0.997 428 D CA 0.584 54.472 54.000 -0.186 0.000 0.880 428 D CB 0.289 41.016 40.800 -0.123 0.000 0.980 428 D HN 0.090 nan 8.370 nan 0.000 0.509 429 K N -0.047 120.183 120.400 -0.283 0.000 2.402 429 K HA 0.342 4.662 4.320 -0.000 0.000 0.203 429 K C 1.024 177.469 176.600 -0.259 0.000 1.077 429 K CA 0.311 56.468 56.287 -0.216 0.000 1.051 429 K CB 2.187 34.588 32.500 -0.165 0.000 0.907 429 K HN 0.074 nan 8.250 nan 0.000 0.554 430 G N 2.454 110.975 108.800 -0.465 0.000 2.512 430 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 430 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 430 G C -0.638 174.062 174.900 -0.334 0.000 1.199 430 G CA -0.334 44.516 45.100 -0.417 0.000 0.941 430 G HN 0.294 nan 8.290 nan 0.000 0.569 431 R N 0.034 120.506 120.500 -0.047 0.000 2.522 431 R HA 0.438 4.778 4.340 -0.000 0.000 0.284 431 R C 0.456 176.733 176.300 -0.037 0.000 1.032 431 R CA 0.680 56.793 56.100 0.021 0.000 1.049 431 R CB 0.340 30.649 30.300 0.015 0.000 0.956 431 R HN 1.368 nan 8.270 nan 0.000 0.422 432 V N 1.688 121.605 119.914 0.004 0.000 3.049 432 V HA 0.513 4.632 4.120 -0.000 0.000 0.309 432 V C -0.201 175.906 176.094 0.023 0.000 1.148 432 V CA -1.148 61.147 62.300 -0.008 0.000 0.990 432 V CB 1.970 33.773 31.823 -0.033 0.000 1.039 432 V HN 0.580 nan 8.190 nan 0.000 0.430 433 I N 2.415 122.974 120.570 -0.018 0.000 2.428 433 I HA 0.578 4.748 4.170 -0.000 0.000 0.289 433 I C -0.425 175.682 176.117 -0.017 0.000 1.019 433 I CA 0.501 61.771 61.300 -0.049 0.000 1.351 433 I CB 1.362 39.208 38.000 -0.256 0.000 1.412 433 I HN 0.845 nan 8.210 nan 0.000 0.513 434 D N 5.673 126.088 120.400 0.026 0.000 2.570 434 D HA 0.539 5.179 4.640 -0.000 0.000 0.244 434 D C -1.247 175.099 176.300 0.077 0.000 1.178 434 D CA -0.381 53.654 54.000 0.058 0.000 0.881 434 D CB 2.176 43.022 40.800 0.077 0.000 1.453 434 D HN 0.059 nan 8.370 nan 0.000 0.447 435 I N 1.544 122.186 120.570 0.120 0.000 2.509 435 I HA 0.494 4.664 4.170 -0.000 0.000 0.293 435 I C -0.515 175.729 176.117 0.213 0.000 1.020 435 I CA -0.833 60.568 61.300 0.169 0.000 1.088 435 I CB 1.444 39.606 38.000 0.270 0.000 1.267 435 I HN 0.202 nan 8.210 nan 0.000 0.430 436 V N 4.681 124.753 119.914 0.263 0.000 2.841 436 V HA 0.672 4.792 4.120 -0.000 0.000 0.310 436 V C -0.311 176.045 176.094 0.438 0.000 1.090 436 V CA -0.596 61.919 62.300 0.358 0.000 0.930 436 V CB 2.257 34.342 31.823 0.437 0.000 1.014 436 V HN 1.013 nan 8.190 nan 0.000 0.425 437 C N 1.347 120.794 119.300 0.245 0.000 3.241 437 C HA 0.927 5.387 4.460 -0.000 0.000 0.312 437 C C -0.510 174.112 174.990 -0.613 0.000 1.350 437 C CA -1.061 57.918 59.018 -0.065 0.000 1.415 437 C CB 0.889 28.759 27.740 0.217 0.000 1.770 437 C HN 1.122 nan 8.230 nan 0.000 0.466 438 C N 2.067 120.721 119.300 -1.076 0.000 2.535 438 C HA 0.789 5.249 4.460 -0.000 0.000 0.319 438 C C -1.487 173.116 174.990 -0.645 0.000 1.171 438 C CA 0.167 58.498 59.018 -1.145 0.000 1.394 438 C CB 0.968 27.609 27.740 -1.830 0.000 1.990 438 C HN 1.054 nan 8.230 nan 0.000 0.466 439 D N 4.654 124.819 120.400 -0.391 0.000 2.375 439 D HA 0.270 4.910 4.640 -0.000 0.000 0.259 439 D C -0.037 176.230 176.300 -0.056 0.000 1.235 439 D CA 0.094 54.033 54.000 -0.101 0.000 0.924 439 D CB 0.094 40.909 40.800 0.024 0.000 1.143 439 D HN 0.637 nan 8.370 nan 0.000 0.529 440 N N 3.523 122.189 118.700 -0.056 0.000 2.705 440 N HA -0.280 4.460 4.740 -0.000 0.000 0.255 440 N C 0.110 175.636 175.510 0.027 0.000 1.008 440 N CA 0.765 53.789 53.050 -0.044 0.000 0.742 440 N CB -1.131 37.299 38.487 -0.094 0.000 0.906 440 N HN 0.626 nan 8.380 nan 0.000 0.541 441 F N -2.054 117.696 119.950 -0.334 0.000 2.699 441 F HA -0.305 4.222 4.527 -0.000 0.000 0.343 441 F C 0.425 175.978 175.800 -0.411 0.000 0.633 441 F CA 1.292 59.049 58.000 -0.404 0.000 1.365 441 F CB -1.564 37.376 39.000 -0.100 0.000 1.795 441 F HN 0.577 nan 8.300 nan 0.000 0.304 442 H N 1.165 119.971 119.070 -0.440 0.000 2.640 442 H HA 0.530 5.085 4.556 -0.000 0.000 0.297 442 H C -0.464 174.585 175.328 -0.466 0.000 1.073 442 H CA -0.331 55.517 56.048 -0.332 0.000 1.305 442 H CB 0.075 29.751 29.762 -0.142 0.000 1.404 442 H HN 0.022 nan 8.280 nan 0.000 0.459 443 F N 3.437 122.976 119.950 -0.685 0.000 2.385 443 F HA 0.297 4.824 4.527 -0.000 0.000 0.336 443 F C 0.370 175.869 175.800 -0.502 0.000 1.100 443 F CA -0.249 57.448 58.000 -0.504 0.000 1.116 443 F CB 1.249 40.036 39.000 -0.354 0.000 1.166 443 F HN 0.601 nan 8.300 nan 0.000 0.511 444 D N 1.885 122.239 120.400 -0.077 0.000 2.602 444 D HA 0.518 5.158 4.640 -0.000 0.000 0.236 444 D C -1.230 175.124 176.300 0.090 0.000 1.209 444 D CA -0.557 53.437 54.000 -0.011 0.000 0.831 444 D CB 1.666 42.483 40.800 0.029 0.000 1.478 444 D HN 0.432 nan 8.370 nan 0.000 0.438 445 M N 3.330 122.980 119.600 0.083 0.000 1.986 445 M HA 0.258 4.738 4.480 -0.000 0.000 0.247 445 M C -1.976 174.374 176.300 0.085 0.000 0.851 445 M CA -1.508 53.856 55.300 0.106 0.000 0.785 445 M CB 2.160 34.810 32.600 0.084 0.000 1.554 445 M HN 0.173 nan 8.290 nan 0.000 0.361 446 P HA -0.062 nan 4.420 nan 0.000 0.223 446 P C 1.112 178.444 177.300 0.053 0.000 1.151 446 P CA 1.036 64.173 63.100 0.061 0.000 0.787 446 P CB 0.237 31.962 31.700 0.042 0.000 0.788 447 L N -1.516 119.749 121.223 0.070 0.000 2.313 447 L HA -0.052 4.287 4.340 -0.000 0.000 0.214 447 L C 1.409 178.302 176.870 0.037 0.000 1.119 447 L CA 0.690 55.564 54.840 0.057 0.000 0.809 447 L CB -0.845 41.256 42.059 0.070 0.000 0.933 447 L HN -0.018 nan 8.230 nan 0.000 0.449 448 K N -0.196 120.224 120.400 0.034 0.000 1.779 448 K HA -0.352 3.968 4.320 -0.000 0.000 0.128 448 K C 1.404 178.007 176.600 0.005 0.000 1.288 448 K CA 1.788 58.084 56.287 0.016 0.000 0.398 448 K CB -1.435 31.072 32.500 0.011 0.000 0.609 448 K HN 0.320 nan 8.250 nan 0.000 0.874 449 S N 1.187 116.885 115.700 -0.003 0.000 2.561 449 S HA 0.010 4.480 4.470 -0.000 0.000 0.225 449 S C 0.772 175.368 174.600 -0.006 0.000 0.977 449 S CA 0.777 58.969 58.200 -0.013 0.000 0.926 449 S CB -0.130 63.059 63.200 -0.018 0.000 0.769 449 S HN 0.384 nan 8.310 nan 0.000 0.533 450 N N 3.210 121.915 118.700 0.009 0.000 2.509 450 N HA 0.124 4.864 4.740 -0.000 0.000 0.239 450 N C 0.367 175.890 175.510 0.023 0.000 1.215 450 N CA 0.175 53.236 53.050 0.018 0.000 0.882 450 N CB 0.184 38.688 38.487 0.029 0.000 1.189 450 N HN 0.615 nan 8.380 nan 0.000 0.490 451 V N -1.258 118.661 119.914 0.008 0.000 3.032 451 V HA 0.130 4.250 4.120 -0.000 0.000 0.307 451 V C 0.673 176.767 176.094 0.001 0.000 1.097 451 V CA -0.415 61.888 62.300 0.005 0.000 1.191 451 V CB 0.437 32.255 31.823 -0.010 0.000 0.964 451 V HN 0.047 nan 8.190 nan 0.000 0.494 452 I N 5.164 125.729 120.570 -0.008 0.000 2.312 452 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 452 I C -2.270 173.855 176.117 0.014 0.000 1.008 452 I CA -2.018 59.285 61.300 0.004 0.000 1.226 452 I CB 1.519 39.481 38.000 -0.064 0.000 1.371 452 I HN 0.515 nan 8.210 nan 0.000 0.468 453 P HA 0.208 nan 4.420 nan 0.000 0.271 453 P C -0.607 176.689 177.300 -0.005 0.000 1.216 453 P CA 0.058 63.154 63.100 -0.007 0.000 0.771 453 P CB 0.563 32.256 31.700 -0.012 0.000 0.864 454 I N 5.205 125.705 120.570 -0.116 0.000 2.336 454 I HA 0.295 4.465 4.170 -0.000 0.000 0.292 454 I C -1.990 173.913 176.117 -0.356 0.000 0.991 454 I CA -2.622 58.453 61.300 -0.375 0.000 1.227 454 I CB 1.274 39.112 38.000 -0.270 0.000 1.366 454 I HN 0.162 nan 8.210 nan 0.000 0.466 455 P HA 0.084 nan 4.420 nan 0.000 0.266 455 P C 0.230 177.404 177.300 -0.210 0.000 1.195 455 P CA -0.246 62.696 63.100 -0.263 0.000 0.768 455 P CB 0.642 32.194 31.700 -0.246 0.000 0.838 456 K N 1.494 121.819 120.400 -0.125 0.000 2.211 456 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 456 K C 1.071 177.619 176.600 -0.087 0.000 1.047 456 K CA 1.641 57.873 56.287 -0.093 0.000 0.935 456 K CB -0.186 32.279 32.500 -0.059 0.000 0.728 456 K HN 0.629 nan 8.250 nan 0.000 0.452 457 D N -0.085 120.265 120.400 -0.083 0.000 2.340 457 D HA -0.038 4.602 4.640 -0.000 0.000 0.220 457 D C 0.148 176.416 176.300 -0.054 0.000 1.039 457 D CA 0.009 53.976 54.000 -0.055 0.000 0.866 457 D CB -0.044 40.737 40.800 -0.031 0.000 0.913 457 D HN -0.197 nan 8.370 nan 0.000 0.523 458 V N 1.602 121.453 119.914 -0.105 0.000 2.439 458 V HA 0.044 4.164 4.120 -0.000 0.000 0.271 458 V C 1.197 177.259 176.094 -0.054 0.000 1.040 458 V CA 0.032 62.284 62.300 -0.079 0.000 1.002 458 V CB 1.077 32.776 31.823 -0.208 0.000 1.000 458 V HN 0.071 nan 8.190 nan 0.000 0.477 459 E N 3.199 123.404 120.200 0.008 0.000 2.162 459 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 459 E C -0.613 175.887 176.600 -0.166 0.000 0.953 459 E CA 0.637 57.007 56.400 -0.050 0.000 0.849 459 E CB 0.385 30.110 29.700 0.043 0.000 0.810 459 E HN 0.668 nan 8.360 nan 0.000 0.470 460 Y N 0.263 120.557 120.300 -0.009 0.000 2.364 460 Y HA 0.340 4.890 4.550 -0.000 0.000 0.340 460 Y C -0.493 175.377 175.900 -0.050 0.000 0.975 460 Y CA -0.927 57.126 58.100 -0.079 0.000 1.089 460 Y CB 1.165 39.540 38.460 -0.142 0.000 1.192 460 Y HN -0.125 nan 8.280 nan 0.000 0.454 461 I N 4.141 124.752 120.570 0.069 0.000 2.321 461 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 461 I C -0.127 176.046 176.117 0.093 0.000 0.998 461 I CA -0.466 60.948 61.300 0.190 0.000 1.227 461 I CB 0.458 38.592 38.000 0.223 0.000 1.368 461 I HN 0.502 nan 8.210 nan 0.000 0.466 462 H N 7.029 126.204 119.070 0.176 0.000 2.548 462 H HA 0.581 5.137 4.556 0.000 0.000 0.331 462 H C -0.644 174.874 175.328 0.316 0.000 1.093 462 H CA -0.423 55.741 56.048 0.194 0.000 1.367 462 H CB 1.297 31.072 29.762 0.021 0.000 1.455 462 H HN 0.358 nan 8.280 nan 0.000 0.519 463 L N 2.574 124.141 121.223 0.573 0.000 2.401 463 L HA 0.476 4.816 4.340 -0.000 0.000 0.266 463 L C -0.281 176.950 176.870 0.601 0.000 0.991 463 L CA -0.654 54.538 54.840 0.586 0.000 0.818 463 L CB 2.552 44.855 42.059 0.407 0.000 1.321 463 L HN 0.473 nan 8.230 nan 0.000 0.413 464 K N 1.627 122.357 120.400 0.551 0.000 2.527 464 K HA 0.735 5.055 4.320 -0.000 0.000 0.260 464 K C -2.150 174.619 176.600 0.283 0.000 0.937 464 K CA -0.606 55.848 56.287 0.278 0.000 0.826 464 K CB 3.240 35.661 32.500 -0.132 0.000 1.359 464 K HN 0.336 nan 8.250 nan 0.000 0.434 465 V N 2.774 122.770 119.914 0.136 0.000 2.540 465 V HA 0.440 4.560 4.120 -0.000 0.000 0.302 465 V C -1.427 174.549 176.094 -0.198 0.000 1.035 465 V CA -0.393 61.880 62.300 -0.046 0.000 0.873 465 V CB 1.785 33.534 31.823 -0.124 0.000 0.992 465 V HN 0.874 nan 8.190 nan 0.000 0.428 466 E N 5.133 125.198 120.200 -0.226 0.000 2.092 466 E HA 0.443 4.793 4.350 -0.000 0.000 0.271 466 E C -1.151 175.242 176.600 -0.345 0.000 0.919 466 E CA -0.526 55.698 56.400 -0.293 0.000 0.760 466 E CB 2.167 31.746 29.700 -0.202 0.000 1.106 466 E HN 0.527 nan 8.360 nan 0.000 0.408 467 V N 4.477 124.001 119.914 -0.650 0.000 2.407 467 V HA 0.290 4.410 4.120 -0.000 0.000 0.278 467 V C 0.278 176.139 176.094 -0.389 0.000 1.037 467 V CA -0.545 61.349 62.300 -0.676 0.000 0.900 467 V CB 0.924 31.801 31.823 -1.575 0.000 0.983 467 V HN 0.566 nan 8.190 nan 0.000 0.459 468 R N 4.108 124.522 120.500 -0.144 0.000 2.653 468 R HA 0.498 4.838 4.340 -0.000 0.000 0.269 468 R C 0.187 176.502 176.300 0.026 0.000 1.603 468 R CA -0.270 55.794 56.100 -0.061 0.000 1.671 468 R CB 0.742 31.007 30.300 -0.059 0.000 1.300 468 R HN 0.631 nan 8.270 nan 0.000 0.668 469 V N 0.592 120.563 119.914 0.095 0.000 0.683 469 V HA -0.465 3.655 4.120 -0.000 0.000 0.092 469 V C 1.990 178.178 176.094 0.158 0.000 0.907 469 V CA 2.244 64.630 62.300 0.143 0.000 3.123 469 V CB -0.818 31.030 31.823 0.041 0.000 0.264 469 V HN 0.629 nan 8.190 nan 0.000 0.215 470 E N 2.556 122.805 120.200 0.081 0.000 2.427 470 E HA 0.046 4.396 4.350 -0.000 0.000 0.196 470 E C 0.770 177.430 176.600 0.101 0.000 1.028 470 E CA 1.379 57.829 56.400 0.084 0.000 0.864 470 E CB -0.129 29.585 29.700 0.024 0.000 0.813 470 E HN 1.084 nan 8.360 nan 0.000 0.514 471 T N -1.235 113.377 114.554 0.097 0.000 2.887 471 T HA 0.603 4.953 4.350 -0.000 0.000 0.292 471 T C -0.672 174.122 174.700 0.157 0.000 1.087 471 T CA -0.963 61.182 62.100 0.075 0.000 1.009 471 T CB 1.589 70.443 68.868 -0.023 0.000 1.203 471 T HN 0.242 nan 8.240 nan 0.000 0.518 472 Y N -1.363 118.962 120.300 0.042 0.000 2.625 472 Y HA 0.820 5.370 4.550 -0.000 0.000 0.338 472 Y C -0.990 174.903 175.900 -0.011 0.000 1.123 472 Y CA -1.199 56.868 58.100 -0.056 0.000 1.046 472 Y CB 1.763 40.155 38.460 -0.112 0.000 1.299 472 Y HN 0.984 nan 8.280 nan 0.000 0.464 473 Q N 1.198 121.030 119.800 0.054 0.000 2.391 473 Q HA 0.452 4.792 4.340 -0.000 0.000 0.279 473 Q C -2.287 173.710 176.000 -0.005 0.000 1.028 473 Q CA -0.820 55.010 55.803 0.045 0.000 0.836 473 Q CB 2.454 31.217 28.738 0.042 0.000 1.414 473 Q HN 0.807 nan 8.270 nan 0.000 0.397 474 Y N 0.479 120.965 120.300 0.310 0.000 2.387 474 Y HA 0.596 5.146 4.550 -0.000 0.000 0.330 474 Y C 0.320 176.384 175.900 0.274 0.000 1.133 474 Y CA 0.002 58.281 58.100 0.298 0.000 1.152 474 Y CB 2.141 40.813 38.460 0.353 0.000 1.215 474 Y HN 0.684 nan 8.280 nan 0.000 0.466 475 S N 1.200 117.186 115.700 0.476 0.000 2.685 475 S HA 0.845 5.315 4.470 -0.000 0.000 0.282 475 S C -1.671 173.310 174.600 0.636 0.000 1.159 475 S CA -0.911 57.545 58.200 0.427 0.000 0.833 475 S CB 2.090 65.446 63.200 0.258 0.000 1.151 475 S HN 0.631 nan 8.310 nan 0.000 0.485 476 Y N -1.902 118.661 120.300 0.438 0.000 2.625 476 Y HA 0.877 5.427 4.550 0.000 0.000 0.338 476 Y C -0.684 175.065 175.900 -0.251 0.000 1.123 476 Y CA -0.946 57.281 58.100 0.213 0.000 1.046 476 Y CB 1.295 39.787 38.460 0.054 0.000 1.299 476 Y HN 0.914 nan 8.280 nan 0.000 0.464 477 S N 0.683 116.073 115.700 -0.516 0.000 2.546 477 S HA 0.586 5.056 4.470 -0.000 0.000 0.272 477 S C -1.240 173.221 174.600 -0.233 0.000 1.140 477 S CA -0.597 57.108 58.200 -0.825 0.000 0.920 477 S CB 0.542 62.678 63.200 -1.774 0.000 1.083 477 S HN 0.577 nan 8.310 nan 0.000 0.476 478 F N 2.281 122.205 119.950 -0.042 0.000 2.727 478 F HA 0.271 4.798 4.527 -0.000 0.000 0.302 478 F C 1.404 177.240 175.800 0.059 0.000 1.097 478 F CA -0.223 57.821 58.000 0.074 0.000 1.330 478 F CB 0.214 39.262 39.000 0.079 0.000 1.084 478 F HN 0.701 nan 8.300 nan 0.000 0.578 479 D N -2.985 117.457 120.400 0.070 0.000 2.525 479 D HA 0.224 4.864 4.640 -0.000 0.000 0.231 479 D C 1.701 177.884 176.300 -0.195 0.000 1.216 479 D CA 0.626 54.635 54.000 0.014 0.000 0.813 479 D CB -0.102 40.703 40.800 0.008 0.000 1.108 479 D HN 0.136 nan 8.370 nan 0.000 0.524 480 G N 0.738 109.159 108.800 -0.631 0.000 2.184 480 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 480 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 480 G C 0.816 175.467 174.900 -0.415 0.000 0.975 480 G CA 0.818 45.311 45.100 -1.012 0.000 0.642 480 G HN 0.454 nan 8.290 nan 0.000 0.536 481 I N -0.508 119.867 120.570 -0.326 0.000 3.673 481 I HA 0.216 4.386 4.170 -0.000 0.000 0.281 481 I C 0.649 176.723 176.117 -0.073 0.000 1.182 481 I CA -0.107 61.132 61.300 -0.102 0.000 1.391 481 I CB 0.131 38.101 38.000 -0.050 0.000 1.383 481 I HN 0.001 nan 8.210 nan 0.000 0.456 482 N N 0.901 119.477 118.700 -0.208 0.000 2.419 482 N HA 0.213 4.953 4.740 -0.000 0.000 0.277 482 N C -1.697 173.630 175.510 -0.305 0.000 1.006 482 N CA -0.164 52.807 53.050 -0.131 0.000 0.923 482 N CB 1.243 39.673 38.487 -0.095 0.000 1.140 482 N HN 0.034 nan 8.380 nan 0.000 0.488 483 W N 0.668 121.876 121.300 -0.153 0.000 2.573 483 W HA 0.372 5.031 4.660 -0.000 0.000 0.326 483 W C 0.050 176.386 176.519 -0.305 0.000 1.049 483 W CA -0.431 56.778 57.345 -0.226 0.000 1.220 483 W CB 1.416 30.791 29.460 -0.142 0.000 1.373 483 W HN 0.209 nan 8.180 nan 0.000 0.507 484 S N 2.299 117.786 115.700 -0.355 0.000 2.472 484 S HA 0.483 4.953 4.470 -0.000 0.000 0.303 484 S C -0.406 173.989 174.600 -0.341 0.000 1.099 484 S CA -1.027 56.903 58.200 -0.450 0.000 1.077 484 S CB 1.198 63.885 63.200 -0.855 0.000 1.031 484 S HN 0.275 nan 8.310 nan 0.000 0.487 485 K N 1.397 121.750 120.400 -0.079 0.000 2.144 485 K HA 0.486 4.806 4.320 -0.000 0.000 0.270 485 K C -0.795 175.914 176.600 0.182 0.000 1.005 485 K CA -0.594 55.733 56.287 0.067 0.000 0.932 485 K CB 0.915 33.452 32.500 0.061 0.000 1.021 485 K HN 0.288 nan 8.250 nan 0.000 0.462 486 V N 4.529 124.623 119.914 0.300 0.000 2.465 486 V HA 0.157 4.277 4.120 -0.000 0.000 0.279 486 V C -1.880 174.343 176.094 0.214 0.000 1.045 486 V CA -1.643 60.852 62.300 0.326 0.000 0.938 486 V CB 1.134 33.193 31.823 0.394 0.000 0.986 486 V HN 0.732 nan 8.190 nan 0.000 0.467 487 P HA 0.363 nan 4.420 nan 0.000 0.237 487 P C -0.638 176.689 177.300 0.046 0.000 1.788 487 P CA 0.172 63.321 63.100 0.081 0.000 1.061 487 P CB 0.390 32.129 31.700 0.064 0.000 1.967 488 A N 4.263 127.106 122.820 0.039 0.000 2.480 488 A HA 0.589 4.909 4.320 -0.000 0.000 0.289 488 A C -0.874 176.586 177.584 -0.207 0.000 1.044 488 A CA -0.557 51.418 52.037 -0.104 0.000 0.761 488 A CB 1.223 20.208 19.000 -0.025 0.000 1.289 488 A HN 0.172 nan 8.150 nan 0.000 0.401 489 I N 2.144 122.487 120.570 -0.379 0.000 2.441 489 I HA 0.542 4.712 4.170 -0.000 0.000 0.295 489 I C -0.957 174.766 176.117 -0.657 0.000 0.994 489 I CA -0.371 60.716 61.300 -0.356 0.000 1.144 489 I CB 1.231 39.108 38.000 -0.205 0.000 1.314 489 I HN 0.556 nan 8.210 nan 0.000 0.445 490 F N 3.004 122.699 119.950 -0.424 0.000 2.507 490 F HA 0.393 4.920 4.527 -0.000 0.000 0.327 490 F C 0.625 176.104 175.800 -0.535 0.000 1.068 490 F CA -0.747 56.890 58.000 -0.604 0.000 0.965 490 F CB 1.414 39.678 39.000 -1.228 0.000 1.192 490 F HN 0.364 nan 8.300 nan 0.000 0.476 491 E N 0.766 120.892 120.200 -0.124 0.000 2.146 491 E HA 0.223 4.573 4.350 -0.000 0.000 0.282 491 E C 0.187 176.862 176.600 0.126 0.000 0.989 491 E CA -0.242 56.124 56.400 -0.057 0.000 0.799 491 E CB 1.339 30.945 29.700 -0.156 0.000 1.088 491 E HN 0.577 nan 8.360 nan 0.000 0.397 492 S N 3.159 119.033 115.700 0.290 0.000 2.399 492 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 492 S C 1.849 176.534 174.600 0.142 0.000 1.022 492 S CA 1.271 59.737 58.200 0.444 0.000 0.983 492 S CB -0.199 63.342 63.200 0.568 0.000 0.803 492 S HN 0.578 nan 8.310 nan 0.000 0.480 493 R N 1.904 122.389 120.500 -0.024 0.000 2.200 493 R HA -0.019 4.321 4.340 -0.000 0.000 0.234 493 R C 1.483 177.542 176.300 -0.401 0.000 1.127 493 R CA 1.304 57.275 56.100 -0.215 0.000 0.989 493 R CB -0.415 29.550 30.300 -0.559 0.000 0.869 493 R HN 0.273 nan 8.270 nan 0.000 0.459 494 K N 0.866 120.976 120.400 -0.483 0.000 2.504 494 K HA 0.064 4.384 4.320 -0.000 0.000 0.195 494 K C 0.629 177.100 176.600 -0.214 0.000 1.036 494 K CA 0.539 56.401 56.287 -0.708 0.000 0.984 494 K CB 0.163 32.250 32.500 -0.689 0.000 0.788 494 K HN 0.285 nan 8.250 nan 0.000 0.488 495 L N 1.660 122.820 121.223 -0.105 0.000 3.084 495 L HA 0.132 4.472 4.340 -0.000 0.000 0.238 495 L C -0.054 176.790 176.870 -0.043 0.000 1.327 495 L CA -0.545 54.257 54.840 -0.062 0.000 1.094 495 L CB 0.196 42.187 42.059 -0.114 0.000 1.477 495 L HN -0.008 nan 8.230 nan 0.000 0.514 496 S N -3.860 111.783 115.700 -0.095 0.000 2.568 496 S HA 0.370 4.840 4.470 -0.000 0.000 0.293 496 S C 0.359 174.902 174.600 -0.094 0.000 1.089 496 S CA -0.823 57.401 58.200 0.040 0.000 0.945 496 S CB 2.200 65.529 63.200 0.216 0.000 1.077 496 S HN 0.104 nan 8.310 nan 0.000 0.485 497 D N 1.651 122.110 120.400 0.099 0.000 2.190 497 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 497 D C 0.851 177.182 176.300 0.052 0.000 0.992 497 D CA 1.803 55.876 54.000 0.122 0.000 0.854 497 D CB -0.404 40.564 40.800 0.280 0.000 0.936 497 D HN 0.782 nan 8.370 nan 0.000 0.462 498 D N -1.368 119.100 120.400 0.113 0.000 2.277 498 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 498 D C 1.533 177.916 176.300 0.138 0.000 0.962 498 D CA 0.407 54.445 54.000 0.063 0.000 0.865 498 D CB -0.061 40.772 40.800 0.056 0.000 0.939 498 D HN 0.274 nan 8.370 nan 0.000 0.510 499 Y N 1.356 121.717 120.300 0.100 0.000 2.389 499 Y HA 0.098 4.648 4.550 0.000 0.000 0.292 499 Y C 0.746 176.571 175.900 -0.125 0.000 1.117 499 Y CA -0.103 58.033 58.100 0.060 0.000 1.195 499 Y CB 0.184 38.623 38.460 -0.035 0.000 1.076 499 Y HN -0.152 nan 8.280 nan 0.000 0.548 500 V N 2.603 122.397 119.914 -0.200 0.000 2.740 500 V HA 0.102 4.222 4.120 -0.000 0.000 0.303 500 V C -0.012 175.906 176.094 -0.293 0.000 1.054 500 V CA -0.758 61.363 62.300 -0.299 0.000 1.106 500 V CB 0.303 31.866 31.823 -0.432 0.000 0.957 500 V HN 0.461 nan 8.190 nan 0.000 0.486 501 Q N 3.707 123.355 119.800 -0.253 0.000 2.318 501 Q HA 0.695 5.035 4.340 -0.000 0.000 0.222 501 Q C 0.276 176.201 176.000 -0.125 0.000 1.003 501 Q CA -0.119 55.563 55.803 -0.202 0.000 0.936 501 Q CB 1.182 29.817 28.738 -0.170 0.000 1.204 501 Q HN 2.091 nan 8.270 nan 0.000 0.524 502 G N -0.826 107.921 108.800 -0.088 0.000 2.619 502 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.686 502 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.686 502 G C 0.336 175.261 174.900 0.042 0.000 1.256 502 G CA -0.335 44.751 45.100 -0.023 0.000 0.826 502 G HN 0.913 nan 8.290 nan 0.000 0.619 503 G N -0.329 108.523 108.800 0.086 0.000 2.443 503 G HA2 0.456 4.415 3.960 -0.000 0.000 0.219 503 G HA3 0.456 4.415 3.960 -0.000 0.000 0.219 503 G C 1.031 175.976 174.900 0.075 0.000 1.131 503 G CA 1.392 46.596 45.100 0.173 0.000 0.775 503 G HN 1.788 nan 8.290 nan 0.000 0.547 504 G N -0.109 108.625 108.800 -0.110 0.000 2.437 504 G HA2 0.503 4.463 3.960 -0.000 0.000 0.315 504 G HA3 0.503 4.463 3.960 -0.000 0.000 0.315 504 G C -0.620 173.875 174.900 -0.675 0.000 1.210 504 G CA -0.839 43.870 45.100 -0.650 0.000 0.943 504 G HN 0.395 nan 8.290 nan 0.000 0.471 505 F N 0.744 119.815 119.950 -1.465 0.000 2.566 505 F HA 0.512 5.039 4.527 -0.000 0.000 0.347 505 F C -0.886 174.634 175.800 -0.467 0.000 1.515 505 F CA -1.971 55.626 58.000 -0.673 0.000 1.103 505 F CB 0.274 38.997 39.000 -0.461 0.000 1.385 505 F HN 0.201 nan 8.300 nan 0.000 0.560 506 F N 0.178 119.846 119.950 -0.471 0.000 2.729 506 F HA 0.247 4.774 4.527 -0.000 0.000 0.315 506 F C 1.565 176.832 175.800 -0.887 0.000 1.102 506 F CA -0.217 57.233 58.000 -0.917 0.000 1.204 506 F CB -0.124 37.866 39.000 -1.683 0.000 1.052 506 F HN 0.306 nan 8.300 nan 0.000 0.551 507 T N -2.362 111.850 114.554 -0.570 0.000 3.166 507 T HA 0.786 5.136 4.350 -0.000 0.000 0.182 507 T C 0.873 175.121 174.700 -0.753 0.000 0.810 507 T CA 0.231 61.641 62.100 -1.151 0.000 1.441 507 T CB 0.392 68.553 68.868 -1.178 0.000 2.201 507 T HN 0.235 nan 8.240 nan 0.000 0.414 508 G N 0.143 108.499 108.800 -0.740 0.000 2.352 508 G HA2 0.529 4.489 3.960 -0.000 0.000 0.302 508 G HA3 0.529 4.489 3.960 -0.000 0.000 0.302 508 G C -1.138 173.636 174.900 -0.211 0.000 1.370 508 G CA -0.504 44.476 45.100 -0.199 0.000 0.918 508 G HN 0.924 nan 8.290 nan 0.000 0.610 509 A N -0.463 122.246 122.820 -0.185 0.000 2.388 509 A HA 0.790 5.110 4.320 -0.000 0.000 0.257 509 A C -0.774 176.631 177.584 -0.299 0.000 1.095 509 A CA 0.201 51.987 52.037 -0.418 0.000 0.791 509 A CB 0.110 18.239 19.000 -1.451 0.000 1.029 509 A HN 0.967 nan 8.150 nan 0.000 0.489 510 F N 0.402 120.278 119.950 -0.122 0.000 2.598 510 F HA 0.633 5.160 4.527 -0.000 0.000 0.327 510 F C 0.146 176.257 175.800 0.518 0.000 1.057 510 F CA -0.704 57.376 58.000 0.135 0.000 0.957 510 F CB 2.280 41.241 39.000 -0.065 0.000 1.278 510 F HN 0.420 nan 8.300 nan 0.000 0.484 511 V N 1.211 121.537 119.914 0.686 0.000 2.709 511 V HA 0.971 5.091 4.120 -0.000 0.000 0.308 511 V C -0.628 175.816 176.094 0.584 0.000 1.062 511 V CA 0.134 62.854 62.300 0.699 0.000 0.901 511 V CB 1.263 33.490 31.823 0.672 0.000 1.003 511 V HN 0.957 nan 8.190 nan 0.000 0.425 512 G N 5.312 114.480 108.800 0.614 0.000 2.650 512 G HA2 0.629 4.589 3.960 -0.000 0.000 0.310 512 G HA3 0.629 4.589 3.960 -0.000 0.000 0.310 512 G C -1.432 173.709 174.900 0.402 0.000 1.270 512 G CA -0.174 45.176 45.100 0.417 0.000 0.810 512 G HN 1.384 nan 8.290 nan 0.000 0.493 513 I N -0.987 119.657 120.570 0.124 0.000 2.647 513 I HA 0.754 4.924 4.170 -0.000 0.000 0.295 513 I C -1.225 174.784 176.117 -0.180 0.000 1.078 513 I CA -1.135 60.072 61.300 -0.155 0.000 1.048 513 I CB 2.545 40.119 38.000 -0.710 0.000 1.239 513 I HN 0.657 nan 8.210 nan 0.000 0.421 514 N N 4.260 122.835 118.700 -0.208 0.000 2.525 514 N HA 0.516 5.255 4.740 -0.000 0.000 0.270 514 N C -1.887 173.559 175.510 -0.107 0.000 1.321 514 N CA -0.579 52.365 53.050 -0.178 0.000 0.797 514 N CB 2.231 40.469 38.487 -0.414 0.000 1.529 514 N HN 0.870 nan 8.380 nan 0.000 0.491 515 C N 1.341 120.573 119.300 -0.114 0.000 2.481 515 C HA 0.681 5.141 4.460 -0.000 0.000 0.324 515 C C -0.907 174.019 174.990 -0.107 0.000 1.170 515 C CA -0.607 58.317 59.018 -0.157 0.000 1.361 515 C CB -0.683 26.972 27.740 -0.141 0.000 1.977 515 C HN 0.668 nan 8.230 nan 0.000 0.459 516 I N 5.052 125.566 120.570 -0.093 0.000 2.378 516 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 516 I C -0.845 175.302 176.117 0.050 0.000 0.992 516 I CA 0.195 61.477 61.300 -0.030 0.000 1.154 516 I CB 1.581 39.555 38.000 -0.044 0.000 1.315 516 I HN 0.598 nan 8.210 nan 0.000 0.448 517 D N 6.932 127.359 120.400 0.046 0.000 2.402 517 D HA 0.273 4.913 4.640 -0.000 0.000 0.252 517 D C 0.632 176.941 176.300 0.016 0.000 1.294 517 D CA -0.421 53.612 54.000 0.054 0.000 0.948 517 D CB 1.195 42.040 40.800 0.075 0.000 1.202 517 D HN 0.230 nan 8.370 nan 0.000 0.561 518 I N 2.320 122.895 120.570 0.007 0.000 2.614 518 I HA -0.154 4.016 4.170 -0.000 0.000 0.258 518 I C 2.342 178.444 176.117 -0.025 0.000 1.189 518 I CA 1.061 62.359 61.300 -0.003 0.000 1.462 518 I CB -1.504 36.504 38.000 0.013 0.000 1.092 518 I HN 0.509 nan 8.210 nan 0.000 0.442 519 T N -1.392 113.133 114.554 -0.048 0.000 2.962 519 T HA 0.026 4.376 4.350 -0.000 0.000 0.270 519 T C 1.713 176.381 174.700 -0.053 0.000 1.088 519 T CA 1.195 63.254 62.100 -0.069 0.000 1.127 519 T CB -0.251 68.553 68.868 -0.107 0.000 0.883 519 T HN 0.494 nan 8.240 nan 0.000 0.493 520 G N 1.325 110.103 108.800 -0.037 0.000 2.176 520 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.232 520 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.232 520 G C 0.767 175.648 174.900 -0.032 0.000 0.986 520 G CA 0.163 45.243 45.100 -0.033 0.000 0.643 520 G HN 0.500 nan 8.290 nan 0.000 0.522 521 N N 1.513 120.192 118.700 -0.036 0.000 2.515 521 N HA 0.014 4.754 4.740 -0.000 0.000 0.185 521 N C 1.032 176.544 175.510 0.003 0.000 1.109 521 N CA 0.756 53.787 53.050 -0.033 0.000 0.903 521 N CB -0.315 38.135 38.487 -0.061 0.000 0.969 521 N HN 0.524 nan 8.380 nan 0.000 0.450 522 N N 0.689 119.407 118.700 0.030 0.000 2.735 522 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 522 N C -0.163 175.441 175.510 0.157 0.000 1.083 522 N CA 0.634 53.737 53.050 0.089 0.000 0.703 522 N CB -1.364 37.156 38.487 0.055 0.000 1.005 522 N HN 0.481 nan 8.380 nan 0.000 0.550 523 K N 1.522 121.994 120.400 0.120 0.000 2.451 523 K HA 0.093 4.413 4.320 -0.000 0.000 0.280 523 K C -2.165 174.563 176.600 0.214 0.000 1.020 523 K CA -0.756 55.611 56.287 0.133 0.000 1.008 523 K CB 0.680 33.216 32.500 0.060 0.000 0.917 523 K HN -0.024 nan 8.250 nan 0.000 0.478 524 P HA 0.153 nan 4.420 nan 0.000 0.279 524 P C -1.605 175.749 177.300 0.090 0.000 1.239 524 P CA -0.500 62.584 63.100 -0.026 0.000 0.789 524 P CB 1.579 33.202 31.700 -0.129 0.000 0.933 525 A N 2.402 125.177 122.820 -0.075 0.000 2.343 525 A HA 0.522 4.842 4.320 -0.000 0.000 0.308 525 A C -0.873 176.536 177.584 -0.291 0.000 1.092 525 A CA -0.545 51.374 52.037 -0.197 0.000 0.751 525 A CB 0.726 19.409 19.000 -0.529 0.000 1.203 525 A HN 0.382 nan 8.150 nan 0.000 0.452 526 D N 1.734 121.930 120.400 -0.340 0.000 2.280 526 D HA 0.496 5.136 4.640 -0.000 0.000 0.236 526 D C -1.159 174.987 176.300 -0.257 0.000 1.082 526 D CA 0.449 54.333 54.000 -0.194 0.000 0.834 526 D CB 0.965 41.731 40.800 -0.057 0.000 1.100 526 D HN 0.305 nan 8.370 nan 0.000 0.486 527 F N 1.275 121.236 119.950 0.019 0.000 2.385 527 F HA 0.130 4.657 4.527 -0.000 0.000 0.360 527 F C 1.586 177.548 175.800 0.271 0.000 1.122 527 F CA -0.807 57.268 58.000 0.125 0.000 1.090 527 F CB 1.412 40.457 39.000 0.075 0.000 1.150 527 F HN 0.193 nan 8.300 nan 0.000 0.472 528 D N 2.491 123.108 120.400 0.362 0.000 2.194 528 D HA -0.080 4.560 4.640 -0.000 0.000 0.204 528 D C -0.349 176.252 176.300 0.501 0.000 0.964 528 D CA 1.459 55.625 54.000 0.275 0.000 0.846 528 D CB 0.221 40.931 40.800 -0.150 0.000 0.962 528 D HN 0.428 nan 8.370 nan 0.000 0.490 529 Y N -3.135 117.433 120.300 0.448 0.000 2.670 529 Y HA 0.540 5.090 4.550 0.000 0.000 0.334 529 Y C -1.864 174.244 175.900 0.346 0.000 1.185 529 Y CA -2.027 56.212 58.100 0.231 0.000 1.053 529 Y CB 0.644 39.185 38.460 0.135 0.000 1.298 529 Y HN -0.189 nan 8.280 nan 0.000 0.459 530 F N 1.656 121.720 119.950 0.191 0.000 2.562 530 F HA 0.706 5.233 4.527 0.000 0.000 0.319 530 F C -1.425 174.585 175.800 0.349 0.000 1.154 530 F CA -1.009 57.189 58.000 0.330 0.000 0.931 530 F CB 1.180 40.389 39.000 0.348 0.000 1.198 530 F HN 0.895 nan 8.300 nan 0.000 0.444 531 C N 5.119 124.353 119.300 -0.110 0.000 2.376 531 C HA 0.578 5.037 4.460 -0.000 0.000 0.335 531 C C -1.165 173.758 174.990 -0.112 0.000 1.229 531 C CA -0.681 58.328 59.018 -0.014 0.000 1.867 531 C CB 0.543 28.306 27.740 0.038 0.000 2.319 531 C HN 0.753 nan 8.230 nan 0.000 0.515 532 Y N 2.401 122.692 120.300 -0.015 0.000 2.332 532 Y HA 0.509 5.059 4.550 0.000 0.000 0.325 532 Y C -0.550 175.406 175.900 0.093 0.000 1.054 532 Y CA -0.507 57.593 58.100 0.000 0.000 1.119 532 Y CB 0.599 39.038 38.460 -0.035 0.000 1.168 532 Y HN 0.704 nan 8.280 nan 0.000 0.439 533 K N 5.563 125.731 120.400 -0.386 0.000 2.545 533 K HA 0.366 4.686 4.320 -0.000 0.000 0.252 533 K C -1.107 175.274 176.600 -0.366 0.000 0.948 533 K CA -0.466 55.655 56.287 -0.277 0.000 0.827 533 K CB 1.220 33.643 32.500 -0.128 0.000 1.128 533 K HN 0.794 nan 8.250 nan 0.000 0.429 534 E N 2.595 122.590 120.200 -0.341 0.000 2.349 534 E HA 0.159 4.509 4.350 -0.000 0.000 0.262 534 E C -0.380 176.174 176.600 -0.078 0.000 1.088 534 E CA -0.346 55.938 56.400 -0.193 0.000 0.899 534 E CB 1.197 30.828 29.700 -0.116 0.000 1.044 534 E HN 0.529 nan 8.360 nan 0.000 0.420 535 E N 0.000 120.182 120.200 -0.030 0.000 2.725 535 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 535 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 535 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 535 E HN 0.000 nan 8.360 nan 0.000 0.440