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 2cy8_1_A DATA FIRST_RESID 2 DATA SEQUENCE SILNDYKRKT EGSVFWAQRA RSVMPDGXXX XXXAFDPHGL FISDAQGVHK DATA SEQUENCE TDVDGNVYLD FFGGHGALVL GHGHPRVNAA IAEALSHGVQ YAASHPLEVR DATA SEQUENCE WAERIVAAFP SIRKLRFTGS GTETTLLALR VARAFTGRRM ILRFEGXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXTTANTL LIRPDDIEGM REVFANHGSD DATA SEQUENCE IAAFIAEPVG SHFGVTPVSD SFLREGAELA RQYGALFILD EVISGFRVGN DATA SEQUENCE HGMQALLDVQ PDLTCLAKAS AGGLPGGILG GREDVMGVLS RGSXXXXXXX DATA SEQUENCE XXFTGNPITA AAAIAAIDTI LEDDVCAKIN DLGQFAREAM NHLFARKGLN DATA SEQUENCE WLAYGRFSGF HLMPGLPPNT TDTGSITRAE VARPDVKMIA AMRMALILEG DATA SEQUENCE VDIGGRGSVF LSAQHEREHV EHLVTTFDRV LDRLADENLL SWQGT 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 0.000 174.648 174.600 0.080 0.000 1.055 2 S CA 0.000 58.238 58.200 0.064 0.000 1.107 2 S CB 0.000 63.238 63.200 0.063 0.000 0.593 3 I N 0.798 121.414 120.570 0.077 0.000 2.127 3 I HA -0.158 4.013 4.170 0.002 0.000 0.241 3 I C 2.527 178.726 176.117 0.136 0.000 1.075 3 I CA 1.647 63.003 61.300 0.093 0.000 1.334 3 I CB -0.381 37.656 38.000 0.061 0.000 1.040 3 I HN 0.689 nan 8.210 nan 0.000 0.405 4 L N 1.123 122.416 121.223 0.118 0.000 1.971 4 L HA -0.291 4.050 4.340 0.002 0.000 0.215 4 L C 2.032 179.024 176.870 0.203 0.000 1.072 4 L CA 2.192 57.129 54.840 0.161 0.000 0.758 4 L CB -0.978 41.151 42.059 0.117 0.000 0.889 4 L HN 0.262 nan 8.230 nan 0.000 0.433 5 N N -0.843 117.941 118.700 0.140 0.000 2.120 5 N HA -0.201 4.540 4.740 0.002 0.000 0.188 5 N C 1.379 176.962 175.510 0.122 0.000 1.024 5 N CA 1.251 54.371 53.050 0.118 0.000 0.852 5 N CB -0.219 38.317 38.487 0.082 0.000 1.003 5 N HN 0.435 nan 8.380 nan 0.000 0.424 6 D N 0.199 120.674 120.400 0.126 0.000 2.123 6 D HA -0.186 4.455 4.640 0.002 0.000 0.196 6 D C 1.648 178.041 176.300 0.156 0.000 0.992 6 D CA 0.918 54.991 54.000 0.121 0.000 0.833 6 D CB -0.403 40.469 40.800 0.119 0.000 0.954 6 D HN 0.337 nan 8.370 nan 0.000 0.455 7 Y N 1.884 122.238 120.300 0.089 0.000 2.145 7 Y HA -0.191 4.360 4.550 0.001 0.000 0.286 7 Y C 2.032 178.020 175.900 0.146 0.000 1.145 7 Y CA 1.617 59.780 58.100 0.105 0.000 1.148 7 Y CB -0.037 38.471 38.460 0.079 0.000 0.981 7 Y HN -0.157 nan 8.280 nan 0.000 0.507 8 K N -0.036 120.440 120.400 0.127 0.000 2.044 8 K HA -0.228 4.093 4.320 0.002 0.000 0.210 8 K C 2.174 178.770 176.600 -0.007 0.000 1.049 8 K CA 2.043 58.366 56.287 0.060 0.000 0.927 8 K CB -0.279 32.278 32.500 0.095 0.000 0.713 8 K HN 0.329 nan 8.250 nan 0.000 0.443 9 R N 0.901 121.414 120.500 0.021 0.000 2.120 9 R HA -0.117 4.224 4.340 0.002 0.000 0.234 9 R C 2.248 178.549 176.300 0.002 0.000 1.123 9 R CA 1.196 57.303 56.100 0.011 0.000 0.975 9 R CB -0.093 30.224 30.300 0.029 0.000 0.866 9 R HN 0.148 nan 8.270 nan 0.000 0.446 10 K N 0.763 121.162 120.400 -0.003 0.000 2.296 10 K HA -0.046 4.275 4.320 0.002 0.000 0.200 10 K C 0.545 177.143 176.600 -0.004 0.000 1.048 10 K CA 1.401 57.694 56.287 0.011 0.000 0.966 10 K CB 0.445 32.974 32.500 0.047 0.000 0.754 10 K HN 0.149 nan 8.250 nan 0.000 0.466 11 T N -2.810 111.708 114.554 -0.059 0.000 3.374 11 T HA 0.277 4.628 4.350 0.002 0.000 0.267 11 T C 0.381 175.077 174.700 -0.007 0.000 0.996 11 T CA -0.651 61.435 62.100 -0.024 0.000 0.977 11 T CB 0.620 69.415 68.868 -0.122 0.000 1.149 11 T HN 0.107 nan 8.240 nan 0.000 0.517 12 E N 1.220 121.408 120.200 -0.020 0.000 2.106 12 E HA -0.019 4.332 4.350 0.002 0.000 0.192 12 E C 2.371 178.975 176.600 0.007 0.000 0.984 12 E CA 1.042 57.420 56.400 -0.036 0.000 0.806 12 E CB -0.384 29.299 29.700 -0.029 0.000 0.750 12 E HN 0.710 nan 8.360 nan 0.000 0.458 13 G N 0.710 109.534 108.800 0.039 0.000 2.469 13 G HA2 -0.303 3.658 3.960 0.002 0.000 0.219 13 G HA3 -0.303 3.658 3.960 0.002 0.000 0.219 13 G C 1.694 176.722 174.900 0.213 0.000 1.150 13 G CA 1.042 46.200 45.100 0.096 0.000 0.763 13 G HN 0.174 nan 8.290 nan 0.000 0.561 14 S N -0.219 115.599 115.700 0.198 0.000 2.402 14 S HA -0.066 4.405 4.470 0.002 0.000 0.229 14 S C 2.465 177.149 174.600 0.139 0.000 1.021 14 S CA 0.976 59.348 58.200 0.286 0.000 0.974 14 S CB -0.098 63.367 63.200 0.441 0.000 0.800 14 S HN 0.195 nan 8.310 nan 0.000 0.484 15 V N 1.217 121.082 119.914 -0.082 0.000 2.427 15 V HA -0.137 3.984 4.120 0.002 0.000 0.248 15 V C 1.790 177.811 176.094 -0.120 0.000 1.051 15 V CA 1.615 63.745 62.300 -0.283 0.000 1.048 15 V CB -0.690 30.902 31.823 -0.385 0.000 0.666 15 V HN 0.534 nan 8.190 nan 0.000 0.456 16 F N -0.249 119.576 119.950 -0.209 0.000 2.084 16 F HA -0.184 4.345 4.527 0.002 0.000 0.296 16 F C 2.021 177.583 175.800 -0.397 0.000 1.111 16 F CA 1.765 59.589 58.000 -0.293 0.000 1.224 16 F CB -0.331 38.470 39.000 -0.332 0.000 0.991 16 F HN 0.137 nan 8.300 nan 0.000 0.471 17 W N 0.332 121.501 121.300 -0.220 0.000 2.425 17 W HA 0.015 4.676 4.660 0.002 0.000 0.277 17 W C 2.516 178.677 176.519 -0.597 0.000 1.231 17 W CA 1.361 58.359 57.345 -0.577 0.000 1.248 17 W CB -0.680 28.101 29.460 -1.131 0.000 1.117 17 W HN 0.118 nan 8.180 nan 0.000 0.568 18 A N -0.334 122.377 122.820 -0.181 0.000 2.019 18 A HA -0.227 4.094 4.320 0.002 0.000 0.219 18 A C 1.891 179.485 177.584 0.016 0.000 1.164 18 A CA 1.397 53.514 52.037 0.133 0.000 0.644 18 A CB -0.491 18.671 19.000 0.270 0.000 0.805 18 A HN 0.382 nan 8.150 nan 0.000 0.449 19 Q N -0.778 118.935 119.800 -0.146 0.000 2.083 19 Q HA -0.092 4.249 4.340 0.002 0.000 0.198 19 Q C 2.307 178.201 176.000 -0.177 0.000 0.969 19 Q CA 1.080 56.778 55.803 -0.174 0.000 0.838 19 Q CB -0.152 28.407 28.738 -0.298 0.000 0.900 19 Q HN 0.640 nan 8.270 nan 0.000 0.436 20 R N 0.357 120.692 120.500 -0.275 0.000 2.105 20 R HA -0.140 4.201 4.340 0.002 0.000 0.239 20 R C 2.230 178.529 176.300 -0.002 0.000 1.135 20 R CA 1.262 57.253 56.100 -0.181 0.000 0.967 20 R CB -0.304 29.836 30.300 -0.267 0.000 0.861 20 R HN 0.191 nan 8.270 nan 0.000 0.442 21 A N 0.743 123.616 122.820 0.088 0.000 1.930 21 A HA -0.145 4.176 4.320 0.002 0.000 0.217 21 A C 2.094 179.743 177.584 0.109 0.000 1.175 21 A CA 1.033 53.173 52.037 0.172 0.000 0.627 21 A CB -0.386 18.810 19.000 0.328 0.000 0.815 21 A HN 0.183 nan 8.150 nan 0.000 0.443 22 R N 0.387 120.932 120.500 0.074 0.000 2.096 22 R HA -0.117 4.224 4.340 0.002 0.000 0.235 22 R C 2.269 178.585 176.300 0.026 0.000 1.127 22 R CA 1.670 57.801 56.100 0.052 0.000 0.968 22 R CB -0.245 30.075 30.300 0.033 0.000 0.861 22 R HN 0.671 nan 8.270 nan 0.000 0.440 23 S N -0.252 115.449 115.700 0.003 0.000 2.507 23 S HA -0.082 4.389 4.470 0.002 0.000 0.235 23 S C 1.729 176.338 174.600 0.015 0.000 0.988 23 S CA 1.039 59.237 58.200 -0.003 0.000 0.944 23 S CB 0.054 63.238 63.200 -0.027 0.000 0.762 23 S HN 0.337 nan 8.310 nan 0.000 0.526 24 V N -3.399 116.536 119.914 0.035 0.000 3.556 24 V HA 0.527 4.648 4.120 0.002 0.000 0.287 24 V C 0.085 176.208 176.094 0.048 0.000 1.422 24 V CA -0.366 61.960 62.300 0.042 0.000 1.038 24 V CB -0.544 31.309 31.823 0.049 0.000 0.850 24 V HN 0.371 nan 8.190 nan 0.000 0.437 25 M N 0.457 120.090 119.600 0.056 0.000 2.446 25 M HA 0.547 5.028 4.480 0.002 0.000 0.294 25 M C -2.063 174.269 176.300 0.053 0.000 1.158 25 M CA -1.480 53.855 55.300 0.059 0.000 0.899 25 M CB 2.361 35.007 32.600 0.078 0.000 1.687 25 M HN -0.197 nan 8.290 nan 0.000 0.455 26 P HA -0.119 nan 4.420 nan 0.000 0.206 26 P C -0.599 176.730 177.300 0.048 0.000 1.142 26 P CA 1.499 64.624 63.100 0.041 0.000 0.946 26 P CB 0.231 31.954 31.700 0.038 0.000 0.777 27 D N -3.975 116.459 120.400 0.057 0.000 2.555 27 D HA 0.452 5.093 4.640 0.002 0.000 0.209 27 D C -0.523 175.820 176.300 0.071 0.000 1.043 27 D CA 0.779 54.817 54.000 0.062 0.000 0.836 27 D CB 0.713 41.542 40.800 0.049 0.000 3.236 27 D HN 0.395 nan 8.370 nan 0.000 0.467 36 F N -0.235 119.700 119.950 -0.026 0.000 2.662 36 F HA 0.525 5.053 4.527 0.001 0.000 0.312 36 F C 0.730 176.519 175.800 -0.019 0.000 1.113 36 F CA -0.224 57.750 58.000 -0.043 0.000 0.951 36 F CB 2.192 41.164 39.000 -0.046 0.000 1.344 36 F HN 0.792 nan 8.300 nan 0.000 0.462 37 D N 1.148 121.791 120.400 0.405 0.000 2.468 37 D HA 0.089 4.730 4.640 0.002 0.000 0.243 37 D C -0.876 175.520 176.300 0.161 0.000 0.994 37 D CA 0.614 54.736 54.000 0.202 0.000 0.932 37 D CB -0.538 40.341 40.800 0.131 0.000 1.078 37 D HN 0.430 nan 8.370 nan 0.000 0.473 38 P HA 0.011 nan 4.420 nan 0.000 0.212 38 P C 0.135 177.552 177.300 0.196 0.000 1.180 38 P CA 1.403 64.604 63.100 0.169 0.000 0.902 38 P CB -0.076 31.748 31.700 0.207 0.000 0.778 39 H N -3.721 115.326 119.070 -0.039 0.000 2.929 39 H HA 0.439 4.995 4.556 0.001 0.000 0.268 39 H C -0.994 174.153 175.328 -0.301 0.000 1.333 39 H CA -0.562 55.465 56.048 -0.035 0.000 1.422 39 H CB 0.026 29.824 29.762 0.061 0.000 1.897 39 H HN 0.215 nan 8.280 nan 0.000 0.491 40 G N 0.516 109.173 108.800 -0.237 0.000 2.705 40 G HA2 0.496 4.457 3.960 0.002 0.000 0.299 40 G HA3 0.496 4.457 3.960 0.002 0.000 0.299 40 G C -1.085 173.800 174.900 -0.024 0.000 1.315 40 G CA -0.966 43.948 45.100 -0.310 0.000 1.045 40 G HN 0.346 nan 8.290 nan 0.000 0.517 41 L N 0.006 121.207 121.223 -0.036 0.000 2.276 41 L HA 0.509 4.850 4.340 0.002 0.000 0.286 41 L C -0.917 175.933 176.870 -0.033 0.000 1.061 41 L CA -0.736 54.134 54.840 0.050 0.000 0.807 41 L CB 0.783 42.832 42.059 -0.016 0.000 1.177 41 L HN 0.268 nan 8.230 nan 0.000 0.429 42 F N 5.155 125.144 119.950 0.066 0.000 2.391 42 F HA 0.388 4.916 4.527 0.001 0.000 0.359 42 F C 0.342 176.141 175.800 -0.002 0.000 1.122 42 F CA -0.434 57.576 58.000 0.016 0.000 1.120 42 F CB 0.696 39.698 39.000 0.004 0.000 1.142 42 F HN 0.162 nan 8.300 nan 0.000 0.483 43 I N 2.722 123.332 120.570 0.066 0.000 2.428 43 I HA 0.186 4.357 4.170 0.002 0.000 0.296 43 I C 0.969 177.091 176.117 0.007 0.000 0.985 43 I CA -0.136 61.188 61.300 0.042 0.000 1.260 43 I CB 1.697 39.694 38.000 -0.005 0.000 1.389 43 I HN 0.669 nan 8.210 nan 0.000 0.484 44 S N 2.656 118.360 115.700 0.007 0.000 2.549 44 S HA 0.298 4.769 4.470 0.002 0.000 0.225 44 S C -0.057 174.523 174.600 -0.032 0.000 1.039 44 S CA -0.307 57.878 58.200 -0.026 0.000 0.942 44 S CB 0.416 63.605 63.200 -0.018 0.000 0.881 44 S HN 0.657 nan 8.310 nan 0.000 0.503 45 D N 0.211 120.592 120.400 -0.032 0.000 2.661 45 D HA 0.790 5.431 4.640 0.002 0.000 0.228 45 D C -1.199 175.043 176.300 -0.097 0.000 1.210 45 D CA -0.330 53.638 54.000 -0.053 0.000 0.826 45 D CB 1.996 42.775 40.800 -0.034 0.000 1.542 45 D HN 0.426 nan 8.370 nan 0.000 0.447 46 A N 1.394 124.129 122.820 -0.142 0.000 2.574 46 A HA 0.745 5.066 4.320 0.002 0.000 0.297 46 A C -1.814 175.694 177.584 -0.127 0.000 1.062 46 A CA -0.825 51.051 52.037 -0.269 0.000 0.686 46 A CB 1.763 20.327 19.000 -0.726 0.000 1.285 46 A HN 0.507 nan 8.150 nan 0.000 0.403 47 Q N 1.387 121.160 119.800 -0.044 0.000 2.352 47 Q HA 0.574 4.915 4.340 0.002 0.000 0.270 47 Q C 0.403 176.461 176.000 0.096 0.000 1.006 47 Q CA -0.482 55.349 55.803 0.046 0.000 0.880 47 Q CB 1.357 30.106 28.738 0.019 0.000 1.392 47 Q HN 2.530 nan 8.270 nan 0.000 0.401 48 G N 1.573 110.432 108.800 0.100 0.000 2.620 48 G HA2 -0.406 3.555 3.960 0.002 0.000 0.315 48 G HA3 -0.406 3.555 3.960 0.002 0.000 0.315 48 G C 0.669 175.551 174.900 -0.029 0.000 1.179 48 G CA 1.616 46.736 45.100 0.032 0.000 0.971 48 G HN 1.609 nan 8.290 nan 0.000 0.544 49 V N -1.747 118.052 119.914 -0.192 0.000 3.483 49 V HA 0.515 4.636 4.120 0.002 0.000 0.301 49 V C 0.620 176.457 176.094 -0.427 0.000 1.389 49 V CA 0.545 62.576 62.300 -0.449 0.000 1.101 49 V CB -0.072 31.169 31.823 -0.969 0.000 0.971 49 V HN 0.729 nan 8.190 nan 0.000 0.434 50 H N 2.425 121.481 119.070 -0.023 0.000 2.569 50 H HA 0.730 5.287 4.556 0.002 0.000 0.357 50 H C -0.646 174.660 175.328 -0.036 0.000 1.153 50 H CA -0.507 55.537 56.048 -0.007 0.000 1.193 50 H CB 2.480 32.227 29.762 -0.024 0.000 1.602 50 H HN 0.521 nan 8.280 nan 0.000 0.523 51 K N 0.552 121.041 120.400 0.149 0.000 2.512 51 K HA 0.596 4.917 4.320 0.002 0.000 0.263 51 K C -1.286 175.417 176.600 0.172 0.000 0.966 51 K CA -0.886 55.433 56.287 0.052 0.000 0.851 51 K CB 2.215 34.710 32.500 -0.009 0.000 1.395 51 K HN 0.342 nan 8.250 nan 0.000 0.440 52 T N 1.693 116.315 114.554 0.113 0.000 2.861 52 T HA 0.255 4.606 4.350 0.002 0.000 0.287 52 T C -1.157 173.639 174.700 0.159 0.000 1.003 52 T CA -0.694 61.475 62.100 0.116 0.000 0.977 52 T CB 1.391 70.278 68.868 0.031 0.000 0.996 52 T HN 0.765 nan 8.240 nan 0.000 0.448 53 D N 0.947 121.491 120.400 0.240 0.000 2.466 53 D HA 0.220 4.861 4.640 0.002 0.000 0.262 53 D C 1.692 178.080 176.300 0.146 0.000 1.177 53 D CA -0.878 53.258 54.000 0.227 0.000 1.035 53 D CB 0.194 41.196 40.800 0.337 0.000 1.105 53 D HN 0.284 nan 8.370 nan 0.000 0.551 54 V N -2.512 117.494 119.914 0.155 0.000 2.720 54 V HA -0.143 3.978 4.120 0.002 0.000 0.256 54 V C 0.968 177.121 176.094 0.098 0.000 1.082 54 V CA 1.647 64.017 62.300 0.117 0.000 1.101 54 V CB -0.754 31.167 31.823 0.163 0.000 0.693 54 V HN 0.479 nan 8.190 nan 0.000 0.479 55 D N 0.769 121.231 120.400 0.102 0.000 2.340 55 D HA 0.219 4.860 4.640 0.002 0.000 0.220 55 D C 1.841 178.163 176.300 0.037 0.000 1.039 55 D CA 1.026 55.062 54.000 0.061 0.000 0.866 55 D CB 0.694 41.535 40.800 0.068 0.000 0.913 55 D HN 0.724 nan 8.370 nan 0.000 0.523 56 G N 1.459 110.283 108.800 0.040 0.000 2.176 56 G HA2 -0.242 3.719 3.960 0.002 0.000 0.253 56 G HA3 -0.242 3.719 3.960 0.002 0.000 0.253 56 G C 0.266 175.148 174.900 -0.030 0.000 0.979 56 G CA -0.391 44.712 45.100 0.004 0.000 0.641 56 G HN 0.205 nan 8.290 nan 0.000 0.530 57 N N 0.380 119.060 118.700 -0.033 0.000 2.520 57 N HA 0.409 5.150 4.740 0.002 0.000 0.273 57 N C 0.243 175.555 175.510 -0.330 0.000 1.155 57 N CA 0.128 53.061 53.050 -0.195 0.000 0.967 57 N CB 1.932 40.281 38.487 -0.229 0.000 1.092 57 N HN 0.141 nan 8.380 nan 0.000 0.457 58 V N 2.966 122.652 119.914 -0.379 0.000 2.532 58 V HA 0.387 4.508 4.120 0.002 0.000 0.295 58 V C -0.696 175.149 176.094 -0.415 0.000 1.041 58 V CA -0.456 61.685 62.300 -0.265 0.000 0.926 58 V CB 0.409 32.143 31.823 -0.147 0.000 0.992 58 V HN 0.482 nan 8.190 nan 0.000 0.457 59 Y N 2.585 122.990 120.300 0.176 0.000 2.512 59 Y HA 0.536 5.087 4.550 0.002 0.000 0.348 59 Y C -0.129 175.922 175.900 0.253 0.000 0.990 59 Y CA -0.857 57.364 58.100 0.202 0.000 1.033 59 Y CB 1.877 40.430 38.460 0.155 0.000 1.259 59 Y HN 0.436 nan 8.280 nan 0.000 0.461 60 L N 3.032 124.469 121.223 0.358 0.000 2.290 60 L HA 0.349 4.691 4.340 0.002 0.000 0.284 60 L C -0.981 175.906 176.870 0.028 0.000 1.078 60 L CA -0.211 54.649 54.840 0.033 0.000 0.815 60 L CB 0.771 42.934 42.059 0.173 0.000 1.162 60 L HN 0.719 nan 8.230 nan 0.000 0.435 61 D N 3.430 123.740 120.400 -0.151 0.000 2.217 61 D HA 0.245 4.886 4.640 0.002 0.000 0.243 61 D C -0.289 175.938 176.300 -0.121 0.000 1.054 61 D CA -0.135 53.879 54.000 0.023 0.000 0.838 61 D CB 1.058 41.952 40.800 0.155 0.000 1.162 61 D HN 0.328 nan 8.370 nan 0.000 0.472 62 F N 2.651 122.728 119.950 0.212 0.000 2.654 62 F HA 0.343 4.871 4.527 0.002 0.000 0.303 62 F C 0.742 176.706 175.800 0.273 0.000 1.099 62 F CA -0.330 57.762 58.000 0.153 0.000 1.270 62 F CB 0.299 39.319 39.000 0.033 0.000 1.024 62 F HN 0.386 nan 8.300 nan 0.000 0.548 63 F N -0.966 119.102 119.950 0.196 0.000 2.885 63 F HA 0.352 4.880 4.527 0.002 0.000 0.389 63 F C 1.545 177.430 175.800 0.142 0.000 0.904 63 F CA -0.265 57.839 58.000 0.172 0.000 1.047 63 F CB 0.017 39.074 39.000 0.095 0.000 1.113 63 F HN -0.161 nan 8.300 nan 0.000 0.579 64 G N 0.750 109.704 108.800 0.257 0.000 2.138 64 G HA2 0.291 4.252 3.960 0.002 0.000 0.244 64 G HA3 0.291 4.252 3.960 0.002 0.000 0.244 64 G C 1.172 176.053 174.900 -0.031 0.000 1.166 64 G CA 0.723 45.944 45.100 0.202 0.000 0.902 64 G HN 1.221 nan 8.290 nan 0.000 0.460 65 G N 2.277 111.090 108.800 0.022 0.000 2.217 65 G HA2 -0.189 3.772 3.960 0.002 0.000 0.246 65 G HA3 -0.189 3.772 3.960 0.002 0.000 0.246 65 G C 0.685 175.486 174.900 -0.164 0.000 0.990 65 G CA 0.757 45.795 45.100 -0.103 0.000 0.627 65 G HN 1.845 nan 8.290 nan 0.000 0.522 66 H N -1.418 117.311 119.070 -0.568 0.000 2.861 66 H HA -0.076 4.481 4.556 0.001 0.000 0.289 66 H C 2.284 176.969 175.328 -1.072 0.000 1.176 66 H CA 2.674 58.256 56.048 -0.776 0.000 1.146 66 H CB -1.469 28.123 29.762 -0.283 0.000 1.330 66 H HN 2.153 nan 8.280 nan 0.000 0.379 67 G N -2.113 105.955 108.800 -1.221 0.000 2.232 67 G HA2 -0.222 3.739 3.960 0.002 0.000 0.226 67 G HA3 -0.222 3.739 3.960 0.002 0.000 0.226 67 G C 1.448 175.945 174.900 -0.672 0.000 0.996 67 G CA 0.877 45.118 45.100 -1.431 0.000 0.626 67 G HN 1.159 nan 8.290 nan 0.000 0.509 68 A N 0.042 122.598 122.820 -0.441 0.000 2.076 68 A HA 0.375 4.696 4.320 0.002 0.000 0.220 68 A C 1.548 178.985 177.584 -0.245 0.000 1.160 68 A CA 1.467 53.342 52.037 -0.271 0.000 0.653 68 A CB -0.271 18.611 19.000 -0.196 0.000 0.801 68 A HN 0.920 nan 8.150 nan 0.000 0.455 69 L N 0.470 121.521 121.223 -0.287 0.000 2.657 69 L HA 0.180 4.521 4.340 0.002 0.000 0.239 69 L C 0.951 177.690 176.870 -0.218 0.000 1.215 69 L CA -0.528 54.163 54.840 -0.248 0.000 1.161 69 L CB 0.751 42.621 42.059 -0.316 0.000 1.436 69 L HN 0.030 nan 8.230 nan 0.000 0.414 70 V N 1.005 120.809 119.914 -0.183 0.000 2.759 70 V HA -0.192 3.929 4.120 0.002 0.000 0.256 70 V C 1.682 177.713 176.094 -0.105 0.000 1.080 70 V CA 1.317 63.541 62.300 -0.126 0.000 1.101 70 V CB 0.013 31.779 31.823 -0.096 0.000 0.698 70 V HN 0.535 nan 8.190 nan 0.000 0.477 71 L N -0.296 120.839 121.223 -0.147 0.000 2.667 71 L HA 0.521 4.862 4.340 0.002 0.000 0.232 71 L C 0.944 177.743 176.870 -0.118 0.000 1.138 71 L CA 0.961 55.701 54.840 -0.167 0.000 0.921 71 L CB -0.483 41.415 42.059 -0.269 0.000 1.180 71 L HN 0.416 nan 8.230 nan 0.000 0.487 72 G N -0.885 107.824 108.800 -0.151 0.000 2.710 72 G HA2 -0.202 3.759 3.960 0.002 0.000 0.668 72 G HA3 -0.202 3.759 3.960 0.002 0.000 0.668 72 G C -0.508 174.294 174.900 -0.165 0.000 1.320 72 G CA -0.820 44.170 45.100 -0.184 0.000 0.860 72 G HN 0.205 nan 8.290 nan 0.000 0.538 73 H N 0.686 119.727 119.070 -0.048 0.000 2.819 73 H HA 0.410 4.967 4.556 0.002 0.000 0.303 73 H C 1.479 176.800 175.328 -0.012 0.000 1.058 73 H CA 1.263 57.292 56.048 -0.031 0.000 1.471 73 H CB 0.597 30.343 29.762 -0.027 0.000 1.480 73 H HN 2.138 nan 8.280 nan 0.000 0.517 74 G N 3.038 111.903 108.800 0.108 0.000 2.314 74 G HA2 -0.293 3.668 3.960 0.002 0.000 0.292 74 G HA3 -0.293 3.668 3.960 0.002 0.000 0.292 74 G C 0.141 175.079 174.900 0.062 0.000 1.059 74 G CA 0.513 45.650 45.100 0.061 0.000 0.982 74 G HN 0.944 nan 8.290 nan 0.000 0.505 75 H N 0.417 119.470 119.070 -0.030 0.000 2.972 75 H HA 0.276 4.833 4.556 0.002 0.000 0.343 75 H C -0.568 174.739 175.328 -0.036 0.000 1.054 75 H CA 0.172 56.198 56.048 -0.036 0.000 1.412 75 H CB 0.910 30.641 29.762 -0.051 0.000 1.385 75 H HN 0.131 nan 8.280 nan 0.000 0.600 76 P HA -0.131 nan 4.420 nan 0.000 0.216 76 P C 1.322 178.534 177.300 -0.148 0.000 1.153 76 P CA 1.480 64.419 63.100 -0.268 0.000 0.844 76 P CB 0.187 31.704 31.700 -0.305 0.000 0.787 77 R N 0.296 120.720 120.500 -0.126 0.000 2.075 77 R HA -0.077 4.264 4.340 0.002 0.000 0.232 77 R C 1.840 178.172 176.300 0.054 0.000 1.126 77 R CA 1.546 57.662 56.100 0.026 0.000 0.963 77 R CB -1.547 28.832 30.300 0.132 0.000 0.858 77 R HN -0.066 nan 8.270 nan 0.000 0.435 78 V N 1.934 121.926 119.914 0.129 0.000 2.324 78 V HA -0.298 3.823 4.120 0.002 0.000 0.250 78 V C 1.784 177.866 176.094 -0.021 0.000 1.060 78 V CA 2.261 64.575 62.300 0.023 0.000 1.042 78 V CB -0.717 31.115 31.823 0.014 0.000 0.650 78 V HN 0.451 nan 8.190 nan 0.000 0.450 79 N N 0.496 119.186 118.700 -0.018 0.000 2.171 79 N HA -0.060 4.681 4.740 0.002 0.000 0.184 79 N C 1.963 177.449 175.510 -0.040 0.000 1.021 79 N CA 1.559 54.589 53.050 -0.035 0.000 0.854 79 N CB -0.493 37.972 38.487 -0.036 0.000 0.994 79 N HN 0.489 nan 8.380 nan 0.000 0.426 80 A N 1.407 124.203 122.820 -0.039 0.000 1.883 80 A HA -0.049 4.272 4.320 0.002 0.000 0.217 80 A C 2.409 179.974 177.584 -0.032 0.000 1.186 80 A CA 2.106 54.122 52.037 -0.035 0.000 0.624 80 A CB -0.871 18.109 19.000 -0.033 0.000 0.822 80 A HN 0.327 nan 8.150 nan 0.000 0.444 81 A N -0.265 122.535 122.820 -0.034 0.000 1.902 81 A HA -0.072 4.249 4.320 0.002 0.000 0.217 81 A C 2.136 179.688 177.584 -0.052 0.000 1.181 81 A CA 1.523 53.536 52.037 -0.041 0.000 0.623 81 A CB -0.575 18.392 19.000 -0.056 0.000 0.818 81 A HN 0.514 nan 8.150 nan 0.000 0.443 82 I N -0.458 120.074 120.570 -0.064 0.000 2.252 82 I HA -0.256 3.915 4.170 0.002 0.000 0.245 82 I C 2.979 179.064 176.117 -0.053 0.000 1.102 82 I CA 1.017 62.274 61.300 -0.071 0.000 1.385 82 I CB -0.348 37.608 38.000 -0.072 0.000 1.064 82 I HN 0.369 nan 8.210 nan 0.000 0.414 83 A N 0.150 122.943 122.820 -0.045 0.000 1.873 83 A HA -0.215 4.106 4.320 0.002 0.000 0.215 83 A C 2.298 179.855 177.584 -0.045 0.000 1.186 83 A CA 1.407 53.418 52.037 -0.044 0.000 0.616 83 A CB -0.534 18.440 19.000 -0.043 0.000 0.823 83 A HN 0.320 nan 8.150 nan 0.000 0.442 84 E N 0.093 120.274 120.200 -0.032 0.000 2.086 84 E HA -0.236 4.115 4.350 0.002 0.000 0.200 84 E C 2.277 178.896 176.600 0.032 0.000 1.012 84 E CA 1.565 57.956 56.400 -0.015 0.000 0.812 84 E CB -0.399 29.315 29.700 0.023 0.000 0.743 84 E HN 0.519 nan 8.360 nan 0.000 0.453 85 A N 0.556 123.399 122.820 0.039 0.000 1.897 85 A HA -0.090 4.231 4.320 0.002 0.000 0.215 85 A C 2.448 180.054 177.584 0.036 0.000 1.181 85 A CA 0.921 53.000 52.037 0.069 0.000 0.620 85 A CB -0.630 18.349 19.000 -0.035 0.000 0.821 85 A HN 0.241 nan 8.150 nan 0.000 0.443 86 L N 0.663 121.875 121.223 -0.019 0.000 2.079 86 L HA -0.193 4.148 4.340 0.002 0.000 0.210 86 L C 2.880 179.731 176.870 -0.032 0.000 1.081 86 L CA 1.565 56.390 54.840 -0.025 0.000 0.752 86 L CB -0.406 41.632 42.059 -0.035 0.000 0.896 86 L HN 0.604 nan 8.230 nan 0.000 0.433 87 S N -1.885 113.763 115.700 -0.087 0.000 2.507 87 S HA -0.170 4.301 4.470 0.002 0.000 0.235 87 S C 1.711 176.187 174.600 -0.207 0.000 0.988 87 S CA 0.663 58.769 58.200 -0.157 0.000 0.944 87 S CB -0.497 62.574 63.200 -0.215 0.000 0.762 87 S HN 0.482 nan 8.310 nan 0.000 0.526 88 H N 0.793 119.864 119.070 0.002 0.000 2.551 88 H HA 0.259 4.816 4.556 0.002 0.000 0.266 88 H C 2.013 177.356 175.328 0.025 0.000 0.964 88 H CA 0.440 56.501 56.048 0.021 0.000 1.180 88 H CB -0.135 29.652 29.762 0.041 0.000 1.408 88 H HN 0.610 nan 8.280 nan 0.000 0.563 89 G N 1.067 109.925 108.800 0.096 0.000 2.175 89 G HA2 -0.296 3.665 3.960 0.002 0.000 0.265 89 G HA3 -0.296 3.665 3.960 0.002 0.000 0.265 89 G C 0.294 175.249 174.900 0.092 0.000 0.979 89 G CA 0.597 45.740 45.100 0.072 0.000 0.663 89 G HN 0.260 nan 8.290 nan 0.000 0.533 90 V N -0.086 119.880 119.914 0.087 0.000 2.348 90 V HA 0.535 4.656 4.120 0.002 0.000 0.270 90 V C 0.914 177.012 176.094 0.006 0.000 1.037 90 V CA 0.205 62.554 62.300 0.082 0.000 0.872 90 V CB 1.431 33.269 31.823 0.024 0.000 1.002 90 V HN 0.322 nan 8.190 nan 0.000 0.464 91 Q N 2.407 122.262 119.800 0.092 0.000 2.317 91 Q HA 0.145 4.486 4.340 0.002 0.000 0.220 91 Q C 1.335 177.393 176.000 0.097 0.000 0.873 91 Q CA 0.385 56.223 55.803 0.059 0.000 0.936 91 Q CB 0.481 29.265 28.738 0.076 0.000 1.105 91 Q HN 1.020 nan 8.270 nan 0.000 0.520 92 Y N -2.247 118.027 120.300 -0.043 0.000 2.382 92 Y HA 0.573 5.124 4.550 0.002 0.000 0.292 92 Y C 0.601 176.435 175.900 -0.110 0.000 1.151 92 Y CA -0.086 57.992 58.100 -0.036 0.000 1.198 92 Y CB -0.388 38.068 38.460 -0.006 0.000 1.195 92 Y HN -0.141 nan 8.280 nan 0.000 0.530 93 A N 1.602 123.859 122.820 -0.939 0.000 1.609 93 A HA -0.073 4.248 4.320 0.002 0.000 0.335 93 A C 1.499 178.648 177.584 -0.726 0.000 1.347 93 A CA 0.667 52.090 52.037 -1.023 0.000 1.552 93 A CB -1.276 17.461 19.000 -0.438 0.000 0.694 93 A HN 1.407 nan 8.150 nan 0.000 0.192 94 A N 2.500 124.904 122.820 -0.693 0.000 1.902 94 A HA 0.364 4.685 4.320 0.002 0.000 0.217 94 A C 1.156 178.643 177.584 -0.162 0.000 1.181 94 A CA 2.001 53.896 52.037 -0.237 0.000 0.623 94 A CB -0.123 18.841 19.000 -0.060 0.000 0.818 94 A HN 2.195 nan 8.150 nan 0.000 0.443 95 S N -2.421 113.183 115.700 -0.160 0.000 2.581 95 S HA 0.425 4.896 4.470 0.002 0.000 0.306 95 S C -1.291 173.271 174.600 -0.064 0.000 1.080 95 S CA -0.650 57.500 58.200 -0.084 0.000 0.925 95 S CB 0.728 63.892 63.200 -0.059 0.000 1.128 95 S HN 0.642 nan 8.310 nan 0.000 0.451 96 H N 2.789 121.783 119.070 -0.127 0.000 2.759 96 H HA 0.459 5.016 4.556 0.002 0.000 0.354 96 H C -2.431 172.858 175.328 -0.065 0.000 1.074 96 H CA -1.751 54.225 56.048 -0.119 0.000 1.226 96 H CB 1.936 31.602 29.762 -0.161 0.000 1.648 96 H HN 0.228 nan 8.280 nan 0.000 0.529 97 P HA -0.230 nan 4.420 nan 0.000 0.218 97 P C 1.323 178.672 177.300 0.082 0.000 1.154 97 P CA 1.470 64.503 63.100 -0.111 0.000 0.872 97 P CB 0.255 31.817 31.700 -0.230 0.000 0.790 98 L N -0.594 120.796 121.223 0.278 0.000 2.093 98 L HA -0.173 4.168 4.340 0.002 0.000 0.208 98 L C 2.622 179.608 176.870 0.193 0.000 1.085 98 L CA 1.471 56.432 54.840 0.203 0.000 0.755 98 L CB -0.934 41.209 42.059 0.140 0.000 0.904 98 L HN 0.109 nan 8.230 nan 0.000 0.435 99 E N 0.491 120.808 120.200 0.196 0.000 2.106 99 E HA -0.169 4.182 4.350 0.002 0.000 0.192 99 E C 2.141 178.926 176.600 0.308 0.000 0.984 99 E CA 1.454 57.977 56.400 0.204 0.000 0.806 99 E CB 0.064 29.814 29.700 0.084 0.000 0.750 99 E HN 0.303 nan 8.360 nan 0.000 0.458 100 V N 1.441 121.476 119.914 0.202 0.000 2.427 100 V HA -0.190 3.931 4.120 0.002 0.000 0.248 100 V C 2.593 178.786 176.094 0.164 0.000 1.051 100 V CA 1.979 64.371 62.300 0.153 0.000 1.048 100 V CB -0.547 31.317 31.823 0.069 0.000 0.666 100 V HN 0.238 nan 8.190 nan 0.000 0.456 101 R N -1.472 119.129 120.500 0.169 0.000 2.115 101 R HA -0.176 4.165 4.340 0.002 0.000 0.226 101 R C 2.111 178.558 176.300 0.245 0.000 1.100 101 R CA 1.663 57.856 56.100 0.156 0.000 0.980 101 R CB -0.332 30.038 30.300 0.116 0.000 0.875 101 R HN 0.663 nan 8.270 nan 0.000 0.445 102 W N 1.612 122.963 121.300 0.085 0.000 2.378 102 W HA -0.056 4.605 4.660 0.001 0.000 0.313 102 W C 2.099 178.746 176.519 0.213 0.000 1.197 102 W CA 1.190 58.599 57.345 0.107 0.000 1.304 102 W CB -0.878 28.610 29.460 0.047 0.000 1.148 102 W HN 0.052 nan 8.180 nan 0.000 0.494 103 A N 0.613 123.590 122.820 0.262 0.000 1.958 103 A HA -0.301 4.020 4.320 0.002 0.000 0.221 103 A C 1.869 179.480 177.584 0.044 0.000 1.178 103 A CA 2.271 54.312 52.037 0.007 0.000 0.642 103 A CB -0.997 17.953 19.000 -0.084 0.000 0.816 103 A HN 0.535 nan 8.150 nan 0.000 0.453 104 E N -0.756 119.505 120.200 0.101 0.000 2.085 104 E HA -0.231 4.120 4.350 0.002 0.000 0.194 104 E C 2.308 178.986 176.600 0.130 0.000 0.994 104 E CA 1.414 57.870 56.400 0.095 0.000 0.801 104 E CB -0.179 29.575 29.700 0.089 0.000 0.743 104 E HN 0.594 nan 8.360 nan 0.000 0.453 105 R N 0.128 120.736 120.500 0.179 0.000 2.115 105 R HA -0.095 4.246 4.340 0.002 0.000 0.230 105 R C 2.269 178.754 176.300 0.308 0.000 1.111 105 R CA 0.781 57.016 56.100 0.226 0.000 0.976 105 R CB -0.069 30.369 30.300 0.230 0.000 0.870 105 R HN 0.157 nan 8.270 nan 0.000 0.445 106 I N 0.139 120.880 120.570 0.284 0.000 2.163 106 I HA -0.189 3.982 4.170 0.002 0.000 0.240 106 I C 2.311 178.613 176.117 0.308 0.000 1.081 106 I CA 1.272 62.781 61.300 0.349 0.000 1.353 106 I CB -1.023 37.056 38.000 0.131 0.000 1.054 106 I HN -0.047 nan 8.210 nan 0.000 0.407 107 V N 1.548 121.552 119.914 0.151 0.000 2.392 107 V HA -0.245 3.876 4.120 0.002 0.000 0.249 107 V C 2.770 178.947 176.094 0.138 0.000 1.059 107 V CA 1.748 64.113 62.300 0.109 0.000 1.051 107 V CB -1.098 30.748 31.823 0.039 0.000 0.658 107 V HN 0.470 nan 8.190 nan 0.000 0.455 108 A N -0.514 122.396 122.820 0.150 0.000 2.015 108 A HA 0.058 4.379 4.320 0.002 0.000 0.219 108 A C 2.315 179.997 177.584 0.163 0.000 1.163 108 A CA 1.746 53.865 52.037 0.137 0.000 0.646 108 A CB -0.407 18.672 19.000 0.131 0.000 0.806 108 A HN 0.552 nan 8.150 nan 0.000 0.448 109 A N -1.182 121.753 122.820 0.190 0.000 1.911 109 A HA 0.406 4.727 4.320 0.002 0.000 0.212 109 A C 0.401 177.893 177.584 -0.153 0.000 1.189 109 A CA 0.285 52.321 52.037 -0.003 0.000 0.639 109 A CB -0.133 18.766 19.000 -0.169 0.000 0.839 109 A HN 0.375 nan 8.150 nan 0.000 0.449 110 F N 0.239 120.235 119.950 0.077 0.000 2.325 110 F HA 0.355 4.883 4.527 0.002 0.000 0.369 110 F C -1.595 174.212 175.800 0.011 0.000 1.095 110 F CA -2.193 55.823 58.000 0.027 0.000 1.082 110 F CB 1.569 40.561 39.000 -0.013 0.000 1.289 110 F HN 0.062 nan 8.300 nan 0.000 0.462 111 P HA -0.180 nan 4.420 nan 0.000 0.218 111 P C 1.780 179.112 177.300 0.053 0.000 1.149 111 P CA 1.198 64.326 63.100 0.046 0.000 0.817 111 P CB 0.301 31.993 31.700 -0.013 0.000 0.785 112 S N -1.025 114.722 115.700 0.079 0.000 2.474 112 S HA -0.021 4.450 4.470 0.002 0.000 0.235 112 S C 0.989 175.600 174.600 0.019 0.000 0.997 112 S CA 0.122 58.352 58.200 0.049 0.000 0.949 112 S CB -0.879 62.362 63.200 0.068 0.000 0.766 112 S HN 0.013 nan 8.310 nan 0.000 0.517 113 I N 2.124 122.721 120.570 0.045 0.000 2.291 113 I HA 0.297 4.468 4.170 0.002 0.000 0.290 113 I C 1.023 177.129 176.117 -0.018 0.000 1.050 113 I CA -0.348 60.941 61.300 -0.018 0.000 1.245 113 I CB 1.077 39.055 38.000 -0.036 0.000 1.405 113 I HN 0.160 nan 8.210 nan 0.000 0.478 114 R N 3.605 124.077 120.500 -0.046 0.000 2.225 114 R HA 0.232 4.573 4.340 0.002 0.000 0.194 114 R C -0.035 176.226 176.300 -0.065 0.000 0.957 114 R CA 0.332 56.408 56.100 -0.041 0.000 1.042 114 R CB 0.418 30.697 30.300 -0.036 0.000 1.004 114 R HN 0.330 nan 8.270 nan 0.000 0.509 115 K N 0.863 121.206 120.400 -0.095 0.000 2.477 115 K HA 0.449 4.771 4.320 0.002 0.000 0.255 115 K C -1.162 175.332 176.600 -0.176 0.000 0.952 115 K CA -0.809 55.404 56.287 -0.124 0.000 0.826 115 K CB 2.367 34.804 32.500 -0.105 0.000 1.331 115 K HN -0.055 nan 8.250 nan 0.000 0.437 116 L N -1.450 119.628 121.223 -0.241 0.000 2.409 116 L HA 0.795 5.136 4.340 0.002 0.000 0.255 116 L C -0.825 175.817 176.870 -0.380 0.000 1.027 116 L CA -0.941 53.700 54.840 -0.332 0.000 0.834 116 L CB 1.669 43.457 42.059 -0.451 0.000 1.426 116 L HN 0.476 nan 8.230 nan 0.000 0.411 117 R N 0.432 120.708 120.500 -0.373 0.000 2.628 117 R HA 0.719 5.060 4.340 0.002 0.000 0.288 117 R C -1.936 174.184 176.300 -0.301 0.000 0.980 117 R CA -0.489 55.428 56.100 -0.304 0.000 0.891 117 R CB 1.099 31.321 30.300 -0.130 0.000 1.188 117 R HN 0.542 nan 8.270 nan 0.000 0.450 118 F N 2.017 121.939 119.950 -0.046 0.000 2.384 118 F HA 0.499 5.027 4.527 0.002 0.000 0.338 118 F C 1.044 176.983 175.800 0.232 0.000 1.103 118 F CA 0.261 58.268 58.000 0.013 0.000 1.157 118 F CB 1.728 40.724 39.000 -0.008 0.000 1.167 118 F HN 0.682 nan 8.300 nan 0.000 0.529 119 T N -1.757 113.007 114.554 0.350 0.000 2.831 119 T HA 0.558 4.909 4.350 0.002 0.000 0.287 119 T C 0.794 175.375 174.700 -0.197 0.000 1.070 119 T CA -0.309 61.803 62.100 0.020 0.000 1.010 119 T CB 1.350 70.194 68.868 -0.039 0.000 1.264 119 T HN 0.548 nan 8.240 nan 0.000 0.532 120 G N -0.117 108.414 108.800 -0.448 0.000 2.712 120 G HA2 0.421 4.382 3.960 0.002 0.000 0.212 120 G HA3 0.421 4.382 3.960 0.002 0.000 0.212 120 G C 0.485 175.290 174.900 -0.158 0.000 1.142 120 G CA 0.589 45.430 45.100 -0.431 0.000 0.789 120 G HN 1.580 nan 8.290 nan 0.000 0.535 121 S N -3.586 112.056 115.700 -0.097 0.000 2.655 121 S HA 0.441 4.912 4.470 0.002 0.000 0.263 121 S C 1.074 175.651 174.600 -0.038 0.000 1.091 121 S CA 0.423 58.596 58.200 -0.046 0.000 0.865 121 S CB 0.540 63.704 63.200 -0.060 0.000 1.146 121 S HN 0.543 nan 8.310 nan 0.000 0.482 122 G N 0.625 109.405 108.800 -0.033 0.000 2.402 122 G HA2 0.037 3.998 3.960 0.002 0.000 0.216 122 G HA3 0.037 3.998 3.960 0.002 0.000 0.216 122 G C 1.147 176.019 174.900 -0.047 0.000 1.162 122 G CA 1.594 46.672 45.100 -0.036 0.000 0.777 122 G HN 0.831 nan 8.290 nan 0.000 0.539 123 T N 1.153 115.680 114.554 -0.045 0.000 2.708 123 T HA -0.084 4.267 4.350 0.002 0.000 0.266 123 T C 2.194 176.862 174.700 -0.054 0.000 1.037 123 T CA 1.583 63.656 62.100 -0.046 0.000 1.146 123 T CB -0.211 68.634 68.868 -0.037 0.000 0.865 123 T HN 0.488 nan 8.240 nan 0.000 0.435 124 E N 0.493 120.655 120.200 -0.064 0.000 2.268 124 E HA -0.081 4.270 4.350 0.002 0.000 0.195 124 E C 2.301 178.861 176.600 -0.067 0.000 0.995 124 E CA 1.080 57.438 56.400 -0.071 0.000 0.836 124 E CB -0.238 29.403 29.700 -0.099 0.000 0.763 124 E HN 0.406 nan 8.360 nan 0.000 0.491 125 T N 0.714 115.229 114.554 -0.065 0.000 2.708 125 T HA -0.158 4.193 4.350 0.002 0.000 0.266 125 T C 2.261 176.913 174.700 -0.081 0.000 1.037 125 T CA 1.953 64.011 62.100 -0.070 0.000 1.146 125 T CB -0.444 68.383 68.868 -0.068 0.000 0.865 125 T HN 0.406 nan 8.240 nan 0.000 0.435 126 T N 0.397 114.903 114.554 -0.081 0.000 3.023 126 T HA 0.083 4.434 4.350 0.002 0.000 0.266 126 T C 1.793 176.450 174.700 -0.072 0.000 1.093 126 T CA 0.367 62.414 62.100 -0.089 0.000 1.129 126 T CB -0.298 68.514 68.868 -0.093 0.000 0.899 126 T HN 0.057 nan 8.240 nan 0.000 0.491 127 L N 0.328 121.516 121.223 -0.059 0.000 2.095 127 L HA 0.315 4.656 4.340 0.002 0.000 0.204 127 L C 2.363 179.207 176.870 -0.043 0.000 1.080 127 L CA 0.789 55.601 54.840 -0.046 0.000 0.759 127 L CB -1.526 40.509 42.059 -0.041 0.000 0.914 127 L HN 0.239 nan 8.230 nan 0.000 0.439 128 L N 0.097 121.290 121.223 -0.049 0.000 2.042 128 L HA -0.148 4.193 4.340 0.002 0.000 0.210 128 L C 2.553 179.394 176.870 -0.047 0.000 1.076 128 L CA 1.986 56.800 54.840 -0.044 0.000 0.749 128 L CB -0.941 41.089 42.059 -0.048 0.000 0.893 128 L HN 0.203 nan 8.230 nan 0.000 0.432 129 A N -0.635 122.146 122.820 -0.066 0.000 1.892 129 A HA -0.231 4.090 4.320 0.002 0.000 0.218 129 A C 2.136 179.689 177.584 -0.052 0.000 1.188 129 A CA 2.145 54.136 52.037 -0.077 0.000 0.631 129 A CB -1.003 17.934 19.000 -0.105 0.000 0.822 129 A HN 0.423 nan 8.150 nan 0.000 0.447 130 L N -0.284 120.912 121.223 -0.045 0.000 2.079 130 L HA -0.160 4.181 4.340 0.002 0.000 0.210 130 L C 2.665 179.533 176.870 -0.002 0.000 1.081 130 L CA 1.803 56.630 54.840 -0.022 0.000 0.752 130 L CB -0.966 41.078 42.059 -0.025 0.000 0.896 130 L HN 0.386 nan 8.230 nan 0.000 0.433 131 R N -1.387 119.108 120.500 -0.007 0.000 2.073 131 R HA -0.043 4.298 4.340 0.002 0.000 0.229 131 R C 2.200 178.512 176.300 0.020 0.000 1.120 131 R CA 1.029 57.133 56.100 0.006 0.000 0.967 131 R CB -0.532 29.768 30.300 -0.001 0.000 0.862 131 R HN 0.208 nan 8.270 nan 0.000 0.436 132 V N 1.503 121.422 119.914 0.008 0.000 2.332 132 V HA -0.291 3.830 4.120 0.002 0.000 0.248 132 V C 2.536 178.671 176.094 0.069 0.000 1.055 132 V CA 2.109 64.422 62.300 0.023 0.000 1.038 132 V CB -0.774 31.037 31.823 -0.021 0.000 0.651 132 V HN 0.395 nan 8.190 nan 0.000 0.450 133 A N -0.305 122.544 122.820 0.049 0.000 1.877 133 A HA -0.214 4.107 4.320 0.002 0.000 0.216 133 A C 2.371 180.036 177.584 0.135 0.000 1.186 133 A CA 1.802 53.895 52.037 0.093 0.000 0.620 133 A CB -0.507 18.529 19.000 0.060 0.000 0.822 133 A HN 0.494 nan 8.150 nan 0.000 0.443 134 R N -0.573 119.977 120.500 0.084 0.000 2.094 134 R HA -0.173 4.168 4.340 0.002 0.000 0.239 134 R C 2.498 178.844 176.300 0.077 0.000 1.137 134 R CA 1.529 57.671 56.100 0.070 0.000 0.943 134 R CB -0.546 29.778 30.300 0.040 0.000 0.850 134 R HN 0.516 nan 8.270 nan 0.000 0.433 135 A N 0.346 123.215 122.820 0.083 0.000 1.933 135 A HA -0.177 4.144 4.320 0.002 0.000 0.218 135 A C 1.964 179.607 177.584 0.099 0.000 1.175 135 A CA 1.126 53.206 52.037 0.073 0.000 0.628 135 A CB -0.564 18.477 19.000 0.069 0.000 0.814 135 A HN 0.442 nan 8.150 nan 0.000 0.444 136 F N 1.395 121.351 119.950 0.009 0.000 2.367 136 F HA -0.084 4.444 4.527 0.002 0.000 0.298 136 F C 2.389 178.201 175.800 0.021 0.000 1.094 136 F CA 2.037 60.044 58.000 0.012 0.000 1.409 136 F CB 0.028 39.036 39.000 0.012 0.000 1.064 136 F HN 0.296 nan 8.300 nan 0.000 0.528 137 T N -3.690 110.889 114.554 0.041 0.000 3.037 137 T HA 0.348 4.699 4.350 0.002 0.000 0.252 137 T C 1.840 176.506 174.700 -0.056 0.000 1.073 137 T CA 0.632 62.717 62.100 -0.026 0.000 1.091 137 T CB 0.092 69.041 68.868 0.134 0.000 0.935 137 T HN 0.512 nan 8.240 nan 0.000 0.488 138 G N 1.863 110.646 108.800 -0.028 0.000 2.253 138 G HA2 -0.252 3.709 3.960 0.002 0.000 0.251 138 G HA3 -0.252 3.709 3.960 0.002 0.000 0.251 138 G C 0.324 175.228 174.900 0.006 0.000 0.998 138 G CA 0.046 45.133 45.100 -0.021 0.000 0.621 138 G HN 0.702 nan 8.290 nan 0.000 0.524 139 R N -0.291 120.226 120.500 0.028 0.000 2.543 139 R HA 0.668 5.009 4.340 0.002 0.000 0.268 139 R C 1.342 177.657 176.300 0.026 0.000 1.067 139 R CA -0.163 55.956 56.100 0.032 0.000 1.142 139 R CB 0.750 31.082 30.300 0.053 0.000 1.110 139 R HN 0.223 nan 8.270 nan 0.000 0.549 140 R N 0.550 121.058 120.500 0.013 0.000 2.279 140 R HA 0.192 4.533 4.340 0.002 0.000 0.195 140 R C -0.036 176.259 176.300 -0.008 0.000 0.905 140 R CA 0.306 56.407 56.100 0.001 0.000 1.044 140 R CB 0.677 30.972 30.300 -0.008 0.000 1.056 140 R HN 0.397 nan 8.270 nan 0.000 0.535 141 M N 1.362 120.953 119.600 -0.016 0.000 2.277 141 M HA 0.288 4.769 4.480 0.002 0.000 0.350 141 M C -0.742 175.550 176.300 -0.012 0.000 1.180 141 M CA -0.797 54.481 55.300 -0.036 0.000 1.103 141 M CB 1.505 34.060 32.600 -0.074 0.000 1.577 141 M HN -0.127 nan 8.290 nan 0.000 0.459 142 I N 3.156 123.721 120.570 -0.008 0.000 2.406 142 I HA 0.357 4.528 4.170 0.002 0.000 0.290 142 I C -0.672 175.465 176.117 0.035 0.000 0.999 142 I CA -0.822 60.492 61.300 0.024 0.000 1.124 142 I CB 1.530 39.543 38.000 0.022 0.000 1.289 142 I HN 0.497 nan 8.210 nan 0.000 0.441 143 L N 8.366 129.641 121.223 0.087 0.000 2.276 143 L HA 0.642 4.983 4.340 0.002 0.000 0.286 143 L C 0.073 177.147 176.870 0.340 0.000 1.061 143 L CA 0.185 55.117 54.840 0.154 0.000 0.807 143 L CB 0.071 42.168 42.059 0.063 0.000 1.177 143 L HN 0.765 nan 8.230 nan 0.000 0.429 144 R N 3.726 124.396 120.500 0.283 0.000 2.905 144 R HA 0.612 4.953 4.340 0.002 0.000 0.260 144 R C -1.004 175.620 176.300 0.540 0.000 1.086 144 R CA -0.903 55.371 56.100 0.289 0.000 0.978 144 R CB 0.897 31.236 30.300 0.066 0.000 1.215 144 R HN 0.436 nan 8.270 nan 0.000 0.480 145 F N 0.095 120.201 119.950 0.259 0.000 2.370 145 F HA 0.233 4.760 4.527 0.001 0.000 0.324 145 F C 1.101 176.967 175.800 0.110 0.000 1.116 145 F CA -1.106 57.010 58.000 0.193 0.000 1.123 145 F CB 1.022 40.129 39.000 0.179 0.000 1.238 145 F HN 0.427 nan 8.300 nan 0.000 0.536 146 E N 1.693 122.094 120.200 0.334 0.000 2.324 146 E HA 0.320 4.671 4.350 0.002 0.000 0.271 146 E C 0.336 177.030 176.600 0.157 0.000 1.028 146 E CA 0.427 56.934 56.400 0.179 0.000 0.890 146 E CB 0.729 30.487 29.700 0.097 0.000 1.004 146 E HN 0.813 nan 8.360 nan 0.000 0.431 177 T N 1.928 116.477 114.554 -0.008 0.000 2.977 177 T HA 0.076 4.427 4.350 0.002 0.000 0.271 177 T C 1.898 176.586 174.700 -0.019 0.000 1.105 177 T CA 1.836 63.930 62.100 -0.009 0.000 1.116 177 T CB -0.630 68.237 68.868 -0.002 0.000 0.878 177 T HN 0.529 nan 8.240 nan 0.000 0.509 178 A N 0.870 123.675 122.820 -0.025 0.000 2.172 178 A HA 0.070 4.391 4.320 0.002 0.000 0.216 178 A C 2.022 179.573 177.584 -0.055 0.000 1.154 178 A CA 1.074 53.087 52.037 -0.040 0.000 0.701 178 A CB -0.554 18.425 19.000 -0.036 0.000 0.789 178 A HN 0.733 nan 8.150 nan 0.000 0.465 179 N N -0.557 118.119 118.700 -0.041 0.000 2.322 179 N HA 0.022 4.763 4.740 0.002 0.000 0.194 179 N C -0.748 174.740 175.510 -0.038 0.000 1.126 179 N CA 0.110 53.134 53.050 -0.043 0.000 0.845 179 N CB 0.362 38.832 38.487 -0.028 0.000 0.976 179 N HN 0.220 nan 8.380 nan 0.000 0.475 180 T N 1.352 115.887 114.554 -0.033 0.000 2.809 180 T HA 0.373 4.724 4.350 0.002 0.000 0.284 180 T C -0.140 174.547 174.700 -0.021 0.000 0.992 180 T CA -0.481 61.610 62.100 -0.016 0.000 0.957 180 T CB 1.817 70.687 68.868 0.002 0.000 0.942 180 T HN -0.012 nan 8.240 nan 0.000 0.439 181 L N 4.085 125.296 121.223 -0.020 0.000 2.276 181 L HA 0.487 4.828 4.340 0.002 0.000 0.286 181 L C -0.043 176.862 176.870 0.058 0.000 1.061 181 L CA -0.840 53.995 54.840 -0.008 0.000 0.807 181 L CB 0.686 42.712 42.059 -0.057 0.000 1.177 181 L HN 0.387 nan 8.230 nan 0.000 0.429 182 L N 4.592 125.857 121.223 0.071 0.000 2.350 182 L HA 0.507 4.849 4.340 0.002 0.000 0.275 182 L C -0.380 176.564 176.870 0.122 0.000 1.099 182 L CA -0.347 54.565 54.840 0.121 0.000 0.808 182 L CB 1.627 43.742 42.059 0.093 0.000 1.149 182 L HN 0.493 nan 8.230 nan 0.000 0.442 183 I N 1.998 122.685 120.570 0.196 0.000 2.619 183 I HA 0.353 4.524 4.170 0.002 0.000 0.292 183 I C -0.333 175.835 176.117 0.086 0.000 1.100 183 I CA -0.370 61.014 61.300 0.141 0.000 1.043 183 I CB 1.882 39.983 38.000 0.169 0.000 1.239 183 I HN 0.474 nan 8.210 nan 0.000 0.420 184 R N 7.427 127.918 120.500 -0.015 0.000 2.590 184 R HA 0.305 4.646 4.340 0.002 0.000 0.274 184 R C -2.239 173.807 176.300 -0.424 0.000 1.061 184 R CA -1.266 54.749 56.100 -0.141 0.000 1.081 184 R CB -0.121 30.112 30.300 -0.112 0.000 0.984 184 R HN 0.425 nan 8.270 nan 0.000 0.448 185 P HA -0.083 nan 4.420 nan 0.000 0.267 185 P C -0.529 176.188 177.300 -0.971 0.000 1.200 185 P CA 0.207 62.722 63.100 -0.974 0.000 0.772 185 P CB 0.452 31.846 31.700 -0.511 0.000 0.855 186 D N -1.336 118.090 120.400 -1.623 0.000 3.006 186 D HA -0.187 4.454 4.640 0.002 0.000 0.208 186 D C 0.166 176.207 176.300 -0.433 0.000 1.116 186 D CA 1.395 54.843 54.000 -0.921 0.000 0.998 186 D CB -1.736 38.828 40.800 -0.394 0.000 1.124 186 D HN 0.476 nan 8.370 nan 0.000 0.413 187 D N 0.615 120.787 120.400 -0.381 0.000 2.600 187 D HA 0.051 4.692 4.640 0.002 0.000 0.226 187 D C 1.748 178.200 176.300 0.253 0.000 1.119 187 D CA -0.214 53.782 54.000 -0.006 0.000 1.051 187 D CB -0.378 40.411 40.800 -0.018 0.000 1.106 187 D HN 0.193 nan 8.370 nan 0.000 0.491 188 I N 1.033 121.760 120.570 0.261 0.000 2.194 188 I HA -0.265 3.906 4.170 0.002 0.000 0.246 188 I C 1.996 178.168 176.117 0.093 0.000 1.093 188 I CA 1.247 62.680 61.300 0.221 0.000 1.355 188 I CB -0.352 37.725 38.000 0.129 0.000 1.046 188 I HN 0.352 nan 8.210 nan 0.000 0.413 189 E N 1.144 121.383 120.200 0.065 0.000 2.122 189 E HA -0.061 4.290 4.350 0.002 0.000 0.190 189 E C 2.188 178.804 176.600 0.027 0.000 0.977 189 E CA 1.178 57.596 56.400 0.030 0.000 0.820 189 E CB -0.381 29.329 29.700 0.017 0.000 0.770 189 E HN 0.361 nan 8.360 nan 0.000 0.462 190 G N 0.617 109.440 108.800 0.038 0.000 2.448 190 G HA2 -0.265 3.696 3.960 0.002 0.000 0.219 190 G HA3 -0.265 3.696 3.960 0.002 0.000 0.219 190 G C 1.602 176.519 174.900 0.029 0.000 1.127 190 G CA 0.920 46.036 45.100 0.027 0.000 0.766 190 G HN 0.349 nan 8.290 nan 0.000 0.552 191 M N -0.322 119.308 119.600 0.050 0.000 2.123 191 M HA 0.147 4.628 4.480 0.002 0.000 0.263 191 M C 2.696 179.021 176.300 0.041 0.000 1.069 191 M CA 1.074 56.384 55.300 0.018 0.000 1.133 191 M CB 0.001 32.551 32.600 -0.083 0.000 1.356 191 M HN 0.101 nan 8.290 nan 0.000 0.415 192 R N 0.135 120.634 120.500 -0.002 0.000 2.133 192 R HA -0.175 4.166 4.340 0.002 0.000 0.247 192 R C 2.133 178.432 176.300 -0.002 0.000 1.151 192 R CA 1.771 57.865 56.100 -0.011 0.000 0.971 192 R CB -0.293 30.003 30.300 -0.007 0.000 0.866 192 R HN 0.430 nan 8.270 nan 0.000 0.447 193 E N -0.093 120.102 120.200 -0.009 0.000 2.047 193 E HA -0.128 4.223 4.350 0.002 0.000 0.191 193 E C 2.131 178.683 176.600 -0.081 0.000 0.987 193 E CA 1.086 57.465 56.400 -0.036 0.000 0.799 193 E CB -0.244 29.437 29.700 -0.032 0.000 0.752 193 E HN 0.119 nan 8.360 nan 0.000 0.449 194 V N 0.914 120.783 119.914 -0.075 0.000 2.282 194 V HA -0.271 3.850 4.120 0.002 0.000 0.249 194 V C 2.216 178.156 176.094 -0.258 0.000 1.057 194 V CA 1.878 64.091 62.300 -0.145 0.000 1.032 194 V CB -0.636 31.095 31.823 -0.154 0.000 0.645 194 V HN 0.156 nan 8.190 nan 0.000 0.447 195 F N 0.208 119.933 119.950 -0.375 0.000 2.206 195 F HA -0.034 4.495 4.527 0.002 0.000 0.298 195 F C 2.367 177.673 175.800 -0.822 0.000 1.090 195 F CA 1.233 58.808 58.000 -0.708 0.000 1.323 195 F CB -0.491 37.898 39.000 -1.018 0.000 1.028 195 F HN 0.092 nan 8.300 nan 0.000 0.492 196 A N -0.724 121.949 122.820 -0.244 0.000 2.066 196 A HA -0.147 4.174 4.320 0.002 0.000 0.218 196 A C 2.037 179.589 177.584 -0.053 0.000 1.157 196 A CA 1.473 53.513 52.037 0.005 0.000 0.670 196 A CB -0.623 18.432 19.000 0.092 0.000 0.804 196 A HN 0.404 nan 8.150 nan 0.000 0.453 197 N N -1.597 116.991 118.700 -0.186 0.000 2.409 197 N HA -0.051 4.690 4.740 0.002 0.000 0.174 197 N C 0.346 175.548 175.510 -0.514 0.000 1.037 197 N CA 0.695 53.536 53.050 -0.348 0.000 0.898 197 N CB 0.171 38.380 38.487 -0.463 0.000 1.010 197 N HN 0.571 nan 8.380 nan 0.000 0.445 198 H N -1.952 117.057 119.070 -0.102 0.000 3.367 198 H HA 0.224 4.781 4.556 0.002 0.000 0.257 198 H C 1.456 176.711 175.328 -0.122 0.000 1.201 198 H CA 0.177 56.163 56.048 -0.102 0.000 1.102 198 H CB 0.231 29.917 29.762 -0.127 0.000 1.656 198 H HN 0.138 nan 8.280 nan 0.000 0.662 199 G N 1.468 110.235 108.800 -0.056 0.000 2.491 199 G HA2 -0.327 3.634 3.960 0.002 0.000 0.218 199 G HA3 -0.327 3.634 3.960 0.002 0.000 0.218 199 G C 1.824 176.837 174.900 0.188 0.000 1.180 199 G CA 1.662 46.746 45.100 -0.027 0.000 0.774 199 G HN 0.448 nan 8.290 nan 0.000 0.562 200 S N -0.548 115.285 115.700 0.221 0.000 2.547 200 S HA -0.031 4.440 4.470 0.002 0.000 0.235 200 S C 1.365 176.036 174.600 0.118 0.000 0.980 200 S CA 1.503 59.817 58.200 0.190 0.000 0.941 200 S CB 0.050 63.342 63.200 0.153 0.000 0.763 200 S HN 0.241 nan 8.310 nan 0.000 0.532 201 D N 0.560 121.011 120.400 0.085 0.000 2.501 201 D HA 0.344 4.985 4.640 0.002 0.000 0.224 201 D C -0.556 175.754 176.300 0.018 0.000 1.202 201 D CA -0.351 53.677 54.000 0.046 0.000 0.829 201 D CB 0.108 40.928 40.800 0.034 0.000 1.023 201 D HN 0.449 nan 8.370 nan 0.000 0.499 202 I N 1.171 121.756 120.570 0.026 0.000 2.307 202 I HA 0.277 4.448 4.170 0.002 0.000 0.289 202 I C 1.411 177.581 176.117 0.088 0.000 1.021 202 I CA -0.559 60.739 61.300 -0.002 0.000 1.224 202 I CB 1.856 39.763 38.000 -0.154 0.000 1.376 202 I HN -0.123 nan 8.210 nan 0.000 0.470 203 A N 5.577 128.445 122.820 0.079 0.000 1.873 203 A HA 0.353 4.674 4.320 0.002 0.000 0.215 203 A C 1.074 178.751 177.584 0.156 0.000 1.186 203 A CA 1.401 53.508 52.037 0.116 0.000 0.616 203 A CB 0.032 19.081 19.000 0.082 0.000 0.823 203 A HN 0.740 nan 8.150 nan 0.000 0.442 204 A N -2.258 120.647 122.820 0.143 0.000 2.574 204 A HA 0.554 4.875 4.320 0.002 0.000 0.297 204 A C -1.368 176.381 177.584 0.274 0.000 1.062 204 A CA -0.463 51.690 52.037 0.194 0.000 0.686 204 A CB 0.698 19.762 19.000 0.107 0.000 1.285 204 A HN 0.620 nan 8.150 nan 0.000 0.403 205 F N 2.685 122.764 119.950 0.215 0.000 2.361 205 F HA 0.633 5.161 4.527 0.002 0.000 0.364 205 F C -0.431 175.472 175.800 0.173 0.000 1.120 205 F CA -1.596 56.556 58.000 0.255 0.000 1.102 205 F CB 0.693 39.972 39.000 0.464 0.000 1.183 205 F HN 0.503 nan 8.300 nan 0.000 0.476 206 I N 5.853 126.311 120.570 -0.186 0.000 2.377 206 I HA 0.724 4.895 4.170 0.002 0.000 0.293 206 I C -1.138 174.552 176.117 -0.713 0.000 0.987 206 I CA -0.266 60.769 61.300 -0.441 0.000 1.185 206 I CB 0.997 38.847 38.000 -0.250 0.000 1.341 206 I HN 0.729 nan 8.210 nan 0.000 0.455 207 A N 6.403 128.793 122.820 -0.717 0.000 2.515 207 A HA 0.484 4.805 4.320 0.002 0.000 0.298 207 A C -1.173 176.203 177.584 -0.346 0.000 1.059 207 A CA -0.640 51.007 52.037 -0.650 0.000 0.698 207 A CB 1.536 20.347 19.000 -0.316 0.000 1.289 207 A HN 0.743 nan 8.150 nan 0.000 0.404 208 E N 3.140 123.194 120.200 -0.245 0.000 2.146 208 E HA 0.460 4.811 4.350 0.002 0.000 0.282 208 E C -2.336 174.321 176.600 0.094 0.000 0.989 208 E CA -2.039 54.325 56.400 -0.059 0.000 0.799 208 E CB 1.306 30.978 29.700 -0.046 0.000 1.088 208 E HN 0.493 nan 8.360 nan 0.000 0.397 209 P HA -0.007 nan 4.420 nan 0.000 0.274 209 P C 0.690 178.103 177.300 0.189 0.000 1.246 209 P CA -0.190 63.025 63.100 0.192 0.000 0.795 209 P CB 1.582 33.389 31.700 0.178 0.000 1.006 210 V N -1.173 118.853 119.914 0.187 0.000 0.473 210 V HA -0.315 3.806 4.120 0.002 0.000 0.092 210 V C 0.925 177.089 176.094 0.116 0.000 2.433 210 V CA 2.409 64.780 62.300 0.118 0.000 3.661 210 V CB -2.381 29.412 31.823 -0.049 0.000 0.941 210 V HN 1.262 nan 8.190 nan 0.000 0.987 211 G N -1.559 107.330 108.800 0.148 0.000 2.359 211 G HA2 0.437 4.398 3.960 0.002 0.000 0.293 211 G HA3 0.437 4.398 3.960 0.002 0.000 0.293 211 G C -0.659 174.334 174.900 0.154 0.000 1.300 211 G CA 0.327 45.529 45.100 0.170 0.000 0.888 211 G HN 1.298 nan 8.290 nan 0.000 0.541 212 S N -0.237 115.549 115.700 0.143 0.000 2.544 212 S HA 0.342 4.813 4.470 0.002 0.000 0.290 212 S C 0.828 175.507 174.600 0.132 0.000 1.276 212 S CA 1.221 59.464 58.200 0.072 0.000 1.075 212 S CB -0.549 62.734 63.200 0.138 0.000 0.849 212 S HN 1.539 nan 8.310 nan 0.000 0.494 213 H N 2.202 121.370 119.070 0.163 0.000 2.748 213 H HA -0.210 4.347 4.556 0.002 0.000 0.322 213 H C 0.296 175.836 175.328 0.354 0.000 1.208 213 H CA 0.810 56.994 56.048 0.227 0.000 1.151 213 H CB -2.509 27.342 29.762 0.149 0.000 1.505 213 H HN 0.736 nan 8.280 nan 0.000 0.429 214 F N -0.459 119.637 119.950 0.244 0.000 3.067 214 F HA -0.268 4.260 4.527 0.001 0.000 0.279 214 F C 1.417 177.409 175.800 0.320 0.000 0.945 214 F CA 1.310 59.486 58.000 0.293 0.000 0.948 214 F CB -0.935 38.298 39.000 0.388 0.000 0.898 214 F HN 0.993 nan 8.300 nan 0.000 0.746 215 G N -1.312 107.582 108.800 0.158 0.000 2.163 215 G HA2 -0.274 3.687 3.960 0.002 0.000 0.213 215 G HA3 -0.274 3.687 3.960 0.002 0.000 0.213 215 G C 0.663 175.527 174.900 -0.061 0.000 0.991 215 G CA -0.025 45.125 45.100 0.085 0.000 0.653 215 G HN 0.664 nan 8.290 nan 0.000 0.518 216 V N 0.550 120.218 119.914 -0.410 0.000 2.277 216 V HA -0.142 3.979 4.120 0.002 0.000 0.253 216 V C 1.797 177.913 176.094 0.037 0.000 1.067 216 V CA 2.644 64.712 62.300 -0.387 0.000 1.047 216 V CB -0.407 31.288 31.823 -0.213 0.000 0.649 216 V HN 0.550 nan 8.190 nan 0.000 0.447 217 T N 1.676 116.266 114.554 0.060 0.000 2.947 217 T HA 0.385 4.736 4.350 0.002 0.000 0.337 217 T C -2.534 172.208 174.700 0.070 0.000 1.139 217 T CA -0.988 61.147 62.100 0.058 0.000 0.992 217 T CB 1.513 70.416 68.868 0.058 0.000 1.043 217 T HN 0.196 nan 8.240 nan 0.000 0.498 218 P HA 0.298 nan 4.420 nan 0.000 0.269 218 P C -0.702 176.608 177.300 0.017 0.000 1.215 218 P CA -0.431 62.707 63.100 0.063 0.000 0.780 218 P CB 0.754 32.486 31.700 0.053 0.000 0.898 219 V N 1.705 121.652 119.914 0.056 0.000 2.841 219 V HA 0.458 4.579 4.120 0.002 0.000 0.310 219 V C -0.364 175.781 176.094 0.086 0.000 1.090 219 V CA -0.584 61.731 62.300 0.025 0.000 0.930 219 V CB 2.183 34.094 31.823 0.148 0.000 1.014 219 V HN 0.729 nan 8.190 nan 0.000 0.425 220 S N 3.367 119.106 115.700 0.064 0.000 2.580 220 S HA 0.251 4.722 4.470 0.002 0.000 0.274 220 S C 0.625 175.347 174.600 0.203 0.000 1.329 220 S CA -0.228 58.040 58.200 0.113 0.000 1.036 220 S CB 1.243 64.490 63.200 0.077 0.000 0.919 220 S HN 0.763 nan 8.310 nan 0.000 0.515 221 D N 2.022 122.522 120.400 0.166 0.000 2.123 221 D HA -0.131 4.510 4.640 0.002 0.000 0.196 221 D C 2.242 178.643 176.300 0.168 0.000 0.992 221 D CA 2.014 56.120 54.000 0.177 0.000 0.833 221 D CB -0.616 40.268 40.800 0.140 0.000 0.954 221 D HN 0.752 nan 8.370 nan 0.000 0.455 222 S N -0.348 115.439 115.700 0.144 0.000 2.402 222 S HA -0.148 4.323 4.470 0.002 0.000 0.229 222 S C 2.002 176.694 174.600 0.152 0.000 1.021 222 S CA 0.264 58.530 58.200 0.111 0.000 0.974 222 S CB -0.724 62.525 63.200 0.082 0.000 0.800 222 S HN 0.285 nan 8.310 nan 0.000 0.484 223 F N 2.435 122.415 119.950 0.049 0.000 2.186 223 F HA 0.159 4.687 4.527 0.002 0.000 0.299 223 F C 1.847 177.724 175.800 0.128 0.000 1.090 223 F CA 1.077 59.112 58.000 0.059 0.000 1.307 223 F CB -0.242 38.785 39.000 0.045 0.000 1.019 223 F HN 0.139 nan 8.300 nan 0.000 0.489 224 L N -0.298 121.077 121.223 0.253 0.000 2.093 224 L HA -0.141 4.200 4.340 0.002 0.000 0.208 224 L C 2.598 179.432 176.870 -0.061 0.000 1.085 224 L CA 1.261 56.216 54.840 0.191 0.000 0.755 224 L CB -0.679 41.575 42.059 0.325 0.000 0.904 224 L HN 0.054 nan 8.230 nan 0.000 0.435 225 R N -0.008 120.477 120.500 -0.025 0.000 2.092 225 R HA -0.141 4.200 4.340 0.002 0.000 0.231 225 R C 2.337 178.541 176.300 -0.160 0.000 1.119 225 R CA 1.050 57.097 56.100 -0.087 0.000 0.970 225 R CB 0.080 30.372 30.300 -0.012 0.000 0.864 225 R HN 0.220 nan 8.270 nan 0.000 0.440 226 E N -0.721 119.390 120.200 -0.150 0.000 2.047 226 E HA -0.088 4.263 4.350 0.002 0.000 0.191 226 E C 1.930 178.349 176.600 -0.302 0.000 0.987 226 E CA 1.429 57.708 56.400 -0.203 0.000 0.799 226 E CB -0.506 29.079 29.700 -0.190 0.000 0.752 226 E HN 0.525 nan 8.360 nan 0.000 0.449 227 G N 1.171 109.767 108.800 -0.339 0.000 2.442 227 G HA2 -0.248 3.713 3.960 0.002 0.000 0.219 227 G HA3 -0.248 3.713 3.960 0.002 0.000 0.219 227 G C 1.729 176.463 174.900 -0.277 0.000 1.141 227 G CA 1.445 46.392 45.100 -0.256 0.000 0.763 227 G HN 0.391 nan 8.290 nan 0.000 0.554 228 A N 0.697 123.162 122.820 -0.593 0.000 1.858 228 A HA -0.023 4.298 4.320 0.002 0.000 0.216 228 A C 2.254 179.638 177.584 -0.334 0.000 1.190 228 A CA 1.921 53.495 52.037 -0.772 0.000 0.617 228 A CB -0.364 18.125 19.000 -0.851 0.000 0.827 228 A HN 0.278 nan 8.150 nan 0.000 0.443 229 E N 0.064 120.103 120.200 -0.268 0.000 2.085 229 E HA -0.174 4.177 4.350 0.002 0.000 0.194 229 E C 2.089 178.563 176.600 -0.210 0.000 0.994 229 E CA 1.158 57.448 56.400 -0.183 0.000 0.801 229 E CB -0.482 29.132 29.700 -0.144 0.000 0.743 229 E HN 0.672 nan 8.360 nan 0.000 0.453 230 L N 0.474 121.494 121.223 -0.338 0.000 2.046 230 L HA -0.168 4.173 4.340 0.002 0.000 0.208 230 L C 2.605 179.110 176.870 -0.609 0.000 1.077 230 L CA 1.128 55.653 54.840 -0.525 0.000 0.747 230 L CB -0.587 40.911 42.059 -0.935 0.000 0.896 230 L HN 0.058 nan 8.230 nan 0.000 0.432 231 A N 0.159 122.695 122.820 -0.472 0.000 1.859 231 A HA -0.299 4.022 4.320 0.002 0.000 0.217 231 A C 2.431 180.070 177.584 0.091 0.000 1.198 231 A CA 2.178 54.216 52.037 0.002 0.000 0.629 231 A CB -0.712 18.451 19.000 0.273 0.000 0.830 231 A HN 0.334 nan 8.150 nan 0.000 0.446 232 R N -0.706 119.809 120.500 0.025 0.000 2.083 232 R HA -0.220 4.121 4.340 0.002 0.000 0.237 232 R C 2.554 178.867 176.300 0.022 0.000 1.137 232 R CA 1.917 58.042 56.100 0.042 0.000 0.951 232 R CB -0.322 29.980 30.300 0.004 0.000 0.851 232 R HN 0.780 nan 8.270 nan 0.000 0.434 233 Q N -0.658 119.123 119.800 -0.031 0.000 2.170 233 Q HA -0.193 4.148 4.340 0.002 0.000 0.203 233 Q C 0.467 176.383 176.000 -0.139 0.000 0.976 233 Q CA 1.468 57.212 55.803 -0.100 0.000 0.858 233 Q CB 0.110 28.765 28.738 -0.139 0.000 0.907 233 Q HN 0.518 nan 8.270 nan 0.000 0.433 234 Y N -0.918 119.378 120.300 -0.006 0.000 2.571 234 Y HA 0.283 4.835 4.550 0.002 0.000 0.275 234 Y C 1.227 177.211 175.900 0.139 0.000 1.179 234 Y CA 0.269 58.431 58.100 0.102 0.000 1.242 234 Y CB 0.870 39.487 38.460 0.262 0.000 1.126 234 Y HN 0.301 nan 8.280 nan 0.000 0.524 235 G N 0.504 109.428 108.800 0.206 0.000 2.168 235 G HA2 -0.276 3.685 3.960 0.002 0.000 0.257 235 G HA3 -0.276 3.685 3.960 0.002 0.000 0.257 235 G C 0.346 175.395 174.900 0.248 0.000 0.997 235 G CA 0.183 45.398 45.100 0.192 0.000 0.708 235 G HN 0.611 nan 8.290 nan 0.000 0.520 236 A N -0.513 122.499 122.820 0.319 0.000 2.302 236 A HA 0.794 5.115 4.320 0.002 0.000 0.285 236 A C 0.716 178.480 177.584 0.299 0.000 1.105 236 A CA -0.437 51.799 52.037 0.333 0.000 0.816 236 A CB 0.597 19.874 19.000 0.461 0.000 1.067 236 A HN 0.768 nan 8.150 nan 0.000 0.489 237 L N 0.696 122.077 121.223 0.264 0.000 2.439 237 L HA 0.384 4.725 4.340 0.002 0.000 0.261 237 L C -0.217 176.835 176.870 0.303 0.000 1.153 237 L CA -0.133 54.839 54.840 0.221 0.000 0.808 237 L CB 0.648 42.776 42.059 0.115 0.000 1.126 237 L HN 0.749 nan 8.230 nan 0.000 0.460 238 F N 2.547 122.544 119.950 0.079 0.000 2.426 238 F HA 0.551 5.079 4.527 0.002 0.000 0.348 238 F C -0.381 175.402 175.800 -0.029 0.000 1.124 238 F CA -0.708 57.326 58.000 0.058 0.000 1.008 238 F CB 0.873 39.911 39.000 0.063 0.000 1.139 238 F HN 0.192 nan 8.300 nan 0.000 0.452 239 I N 7.380 127.649 120.570 -0.502 0.000 2.354 239 I HA 0.261 4.432 4.170 0.002 0.000 0.292 239 I C -1.063 174.522 176.117 -0.887 0.000 0.989 239 I CA -0.964 59.990 61.300 -0.576 0.000 1.188 239 I CB 1.689 39.498 38.000 -0.319 0.000 1.342 239 I HN 0.467 nan 8.210 nan 0.000 0.457 240 L N 6.628 127.404 121.223 -0.744 0.000 2.272 240 L HA 0.396 4.737 4.340 0.002 0.000 0.289 240 L C -0.386 176.291 176.870 -0.322 0.000 1.032 240 L CA -0.071 54.424 54.840 -0.576 0.000 0.810 240 L CB 1.158 42.973 42.059 -0.405 0.000 1.205 240 L HN 0.444 nan 8.230 nan 0.000 0.422 241 D N 4.136 124.383 120.400 -0.255 0.000 2.468 241 D HA 0.112 4.753 4.640 0.002 0.000 0.218 241 D C -0.107 176.141 176.300 -0.086 0.000 1.155 241 D CA 0.107 54.006 54.000 -0.169 0.000 0.924 241 D CB 0.549 41.249 40.800 -0.167 0.000 1.029 241 D HN 0.600 nan 8.370 nan 0.000 0.515 242 E N 2.761 122.911 120.200 -0.083 0.000 2.349 242 E HA 0.044 4.395 4.350 0.002 0.000 0.201 242 E C 1.510 178.101 176.600 -0.014 0.000 1.087 242 E CA -0.153 56.234 56.400 -0.020 0.000 1.128 242 E CB 0.901 30.588 29.700 -0.021 0.000 1.188 242 E HN 0.341 nan 8.360 nan 0.000 0.445 243 V N 0.705 120.603 119.914 -0.027 0.000 2.332 243 V HA -0.283 3.838 4.120 0.002 0.000 0.248 243 V C 2.025 178.109 176.094 -0.017 0.000 1.055 243 V CA 1.729 64.016 62.300 -0.021 0.000 1.038 243 V CB -0.223 31.581 31.823 -0.031 0.000 0.651 243 V HN 0.415 nan 8.190 nan 0.000 0.450 244 I N 0.164 120.735 120.570 0.002 0.000 2.585 244 I HA -0.089 4.082 4.170 0.002 0.000 0.254 244 I C 2.569 178.640 176.117 -0.076 0.000 1.129 244 I CA 1.195 62.457 61.300 -0.064 0.000 1.455 244 I CB -0.394 37.620 38.000 0.023 0.000 1.111 244 I HN 0.430 nan 8.210 nan 0.000 0.433 245 S N 1.128 116.881 115.700 0.089 0.000 2.402 245 S HA -0.021 4.450 4.470 0.002 0.000 0.229 245 S C 1.539 176.164 174.600 0.041 0.000 1.021 245 S CA 0.431 58.695 58.200 0.107 0.000 0.974 245 S CB -1.235 62.056 63.200 0.152 0.000 0.800 245 S HN 0.357 nan 8.310 nan 0.000 0.484 246 G N 0.214 109.068 108.800 0.089 0.000 2.305 246 G HA2 0.348 4.309 3.960 0.002 0.000 0.243 246 G HA3 0.348 4.309 3.960 0.002 0.000 0.243 246 G C -0.183 174.848 174.900 0.218 0.000 1.288 246 G CA -0.532 44.683 45.100 0.193 0.000 0.901 246 G HN 0.344 nan 8.290 nan 0.000 0.516 247 F N -0.446 119.568 119.950 0.107 0.000 3.099 247 F HA -0.289 4.239 4.527 0.002 0.000 0.276 247 F C 1.894 177.663 175.800 -0.051 0.000 0.914 247 F CA 1.657 59.656 58.000 -0.002 0.000 0.948 247 F CB -0.832 38.184 39.000 0.026 0.000 0.983 247 F HN 0.697 nan 8.300 nan 0.000 0.638 248 R N 0.058 120.571 120.500 0.021 0.000 2.610 248 R HA 0.195 4.536 4.340 0.002 0.000 0.171 248 R C 1.908 178.185 176.300 -0.038 0.000 0.892 248 R CA 0.781 56.871 56.100 -0.017 0.000 1.086 248 R CB -0.403 29.833 30.300 -0.106 0.000 1.320 248 R HN 0.120 nan 8.270 nan 0.000 0.582 249 V N -0.957 118.880 119.914 -0.129 0.000 2.913 249 V HA 0.380 4.501 4.120 0.002 0.000 0.260 249 V C 0.694 176.654 176.094 -0.224 0.000 1.098 249 V CA 1.094 63.189 62.300 -0.342 0.000 1.121 249 V CB -0.561 30.755 31.823 -0.845 0.000 0.714 249 V HN 0.490 nan 8.190 nan 0.000 0.487 250 G N -0.677 108.010 108.800 -0.190 0.000 2.338 250 G HA2 0.201 4.162 3.960 0.002 0.000 0.295 250 G HA3 0.201 4.162 3.960 0.002 0.000 0.295 250 G C -0.573 174.104 174.900 -0.373 0.000 1.461 250 G CA -0.163 44.819 45.100 -0.197 0.000 0.817 250 G HN 0.063 nan 8.290 nan 0.000 0.556 251 N N -0.635 117.797 118.700 -0.448 0.000 2.515 251 N HA 0.033 4.774 4.740 0.002 0.000 0.185 251 N C 0.261 175.036 175.510 -1.225 0.000 1.109 251 N CA 0.324 52.949 53.050 -0.709 0.000 0.903 251 N CB 0.115 38.255 38.487 -0.578 0.000 0.969 251 N HN 0.405 nan 8.380 nan 0.000 0.450 252 H N -0.482 118.259 119.070 -0.547 0.000 2.750 252 H HA 0.257 4.814 4.556 0.002 0.000 0.252 252 H C 1.031 175.956 175.328 -0.672 0.000 1.176 252 H CA 0.171 55.824 56.048 -0.658 0.000 0.987 252 H CB 0.307 29.875 29.762 -0.323 0.000 1.810 252 H HN 0.154 nan 8.280 nan 0.000 0.630 253 G N 1.396 109.815 108.800 -0.635 0.000 2.888 253 G HA2 -0.347 3.614 3.960 0.002 0.000 0.441 253 G HA3 -0.347 3.614 3.960 0.002 0.000 0.441 253 G C 0.931 175.788 174.900 -0.071 0.000 1.461 253 G CA 0.212 45.194 45.100 -0.196 0.000 0.897 253 G HN 0.257 nan 8.290 nan 0.000 0.547 254 M N 0.731 120.333 119.600 0.003 0.000 2.213 254 M HA -0.065 4.416 4.480 0.002 0.000 0.263 254 M C 2.804 179.153 176.300 0.081 0.000 1.062 254 M CA 2.843 58.155 55.300 0.020 0.000 1.105 254 M CB -0.669 31.966 32.600 0.059 0.000 1.385 254 M HN 0.794 nan 8.290 nan 0.000 0.417 255 Q N -1.157 118.711 119.800 0.113 0.000 2.135 255 Q HA -0.137 4.204 4.340 0.002 0.000 0.204 255 Q C 1.879 177.938 176.000 0.098 0.000 0.981 255 Q CA 1.806 57.688 55.803 0.131 0.000 0.856 255 Q CB -0.871 27.961 28.738 0.157 0.000 0.902 255 Q HN 0.531 nan 8.270 nan 0.000 0.425 256 A N 1.392 124.252 122.820 0.068 0.000 1.968 256 A HA -0.004 4.317 4.320 0.002 0.000 0.217 256 A C 2.167 179.788 177.584 0.060 0.000 1.169 256 A CA 0.818 52.886 52.037 0.051 0.000 0.638 256 A CB -0.468 18.561 19.000 0.047 0.000 0.812 256 A HN 0.350 nan 8.150 nan 0.000 0.446 257 L N -0.825 120.441 121.223 0.071 0.000 2.056 257 L HA -0.087 4.254 4.340 0.002 0.000 0.207 257 L C 2.311 179.247 176.870 0.110 0.000 1.078 257 L CA 0.849 55.749 54.840 0.100 0.000 0.749 257 L CB -0.419 41.724 42.059 0.139 0.000 0.901 257 L HN 0.324 nan 8.230 nan 0.000 0.433 258 L N -0.625 120.668 121.223 0.117 0.000 2.395 258 L HA -0.097 4.244 4.340 0.002 0.000 0.218 258 L C 0.380 177.302 176.870 0.087 0.000 1.130 258 L CA 0.307 55.217 54.840 0.117 0.000 0.826 258 L CB -0.393 41.752 42.059 0.144 0.000 0.941 258 L HN 0.327 nan 8.230 nan 0.000 0.451 259 D N -0.042 120.403 120.400 0.076 0.000 2.705 259 D HA -0.162 4.479 4.640 0.002 0.000 0.240 259 D C -0.853 175.480 176.300 0.055 0.000 1.137 259 D CA 0.262 54.295 54.000 0.055 0.000 0.677 259 D CB -0.605 40.220 40.800 0.040 0.000 1.049 259 D HN -0.051 nan 8.370 nan 0.000 0.427 260 V N 1.119 121.082 119.914 0.083 0.000 2.962 260 V HA 0.572 4.693 4.120 0.002 0.000 0.313 260 V C -0.057 176.113 176.094 0.127 0.000 1.099 260 V CA -0.807 61.553 62.300 0.099 0.000 0.971 260 V CB 2.245 34.158 31.823 0.150 0.000 1.028 260 V HN 0.103 nan 8.190 nan 0.000 0.430 261 Q N 3.492 123.371 119.800 0.132 0.000 2.674 261 Q HA 0.367 4.708 4.340 0.002 0.000 0.249 261 Q C -2.639 173.454 176.000 0.155 0.000 1.011 261 Q CA -1.521 54.349 55.803 0.112 0.000 0.734 261 Q CB 1.895 30.672 28.738 0.065 0.000 1.201 261 Q HN 0.520 nan 8.270 nan 0.000 0.498 262 P HA 0.146 nan 4.420 nan 0.000 0.274 262 P C 0.204 177.526 177.300 0.036 0.000 1.231 262 P CA -0.191 63.007 63.100 0.163 0.000 0.790 262 P CB 1.498 33.141 31.700 -0.095 0.000 0.951 263 D N 0.364 120.777 120.400 0.021 0.000 2.117 263 D HA -0.008 4.633 4.640 0.002 0.000 0.198 263 D C 0.672 176.899 176.300 -0.123 0.000 0.982 263 D CA 1.448 55.416 54.000 -0.053 0.000 0.828 263 D CB 0.197 40.974 40.800 -0.038 0.000 0.967 263 D HN 0.304 nan 8.370 nan 0.000 0.464 264 L N -0.361 120.769 121.223 -0.155 0.000 2.388 264 L HA 0.364 4.705 4.340 0.002 0.000 0.264 264 L C -0.468 176.269 176.870 -0.222 0.000 0.998 264 L CA -0.467 54.264 54.840 -0.182 0.000 0.817 264 L CB 2.706 44.660 42.059 -0.176 0.000 1.338 264 L HN -0.339 nan 8.230 nan 0.000 0.414 265 T N 0.485 114.904 114.554 -0.224 0.000 2.824 265 T HA 0.390 4.741 4.350 0.002 0.000 0.282 265 T C -0.744 173.804 174.700 -0.253 0.000 0.993 265 T CA -0.340 61.606 62.100 -0.255 0.000 0.967 265 T CB 1.151 69.843 68.868 -0.293 0.000 0.960 265 T HN 0.491 nan 8.240 nan 0.000 0.441 266 C N 4.549 123.714 119.300 -0.225 0.000 2.330 266 C HA 0.763 5.224 4.460 0.002 0.000 0.344 266 C C 0.041 174.928 174.990 -0.171 0.000 1.273 266 C CA -0.918 57.992 59.018 -0.181 0.000 1.879 266 C CB -1.036 26.615 27.740 -0.148 0.000 2.376 266 C HN 0.738 nan 8.230 nan 0.000 0.534 267 L N 2.726 123.862 121.223 -0.146 0.000 2.350 267 L HA 0.980 5.321 4.340 0.002 0.000 0.260 267 L C 0.246 177.116 176.870 0.001 0.000 1.015 267 L CA -0.114 54.673 54.840 -0.088 0.000 0.821 267 L CB 1.690 43.672 42.059 -0.129 0.000 1.370 267 L HN 0.872 nan 8.230 nan 0.000 0.416 268 A N 0.391 123.238 122.820 0.045 0.000 2.775 268 A HA 0.555 4.876 4.320 0.002 0.000 0.305 268 A C -0.380 177.234 177.584 0.051 0.000 1.082 268 A CA -0.119 51.960 52.037 0.070 0.000 0.591 268 A CB 0.654 19.669 19.000 0.025 0.000 1.472 268 A HN 0.635 nan 8.150 nan 0.000 0.636 269 K N -2.493 117.910 120.400 0.006 0.000 2.844 269 K HA -0.361 3.960 4.320 0.002 0.000 0.177 269 K C 1.625 178.196 176.600 -0.048 0.000 0.804 269 K CA 1.967 58.223 56.287 -0.053 0.000 0.458 269 K CB -1.696 30.742 32.500 -0.102 0.000 0.759 269 K HN 1.741 nan 8.250 nan 0.000 0.761 270 A N 0.697 123.487 122.820 -0.050 0.000 2.015 270 A HA -0.076 4.245 4.320 0.002 0.000 0.219 270 A C 1.969 179.562 177.584 0.014 0.000 1.163 270 A CA 2.245 54.259 52.037 -0.038 0.000 0.646 270 A CB -0.293 18.698 19.000 -0.015 0.000 0.806 270 A HN 0.441 nan 8.150 nan 0.000 0.448 271 S N -0.726 115.064 115.700 0.150 0.000 2.522 271 S HA 0.243 4.714 4.470 0.002 0.000 0.227 271 S C 1.411 176.181 174.600 0.283 0.000 0.986 271 S CA 0.652 59.012 58.200 0.266 0.000 0.929 271 S CB 0.034 63.479 63.200 0.408 0.000 0.769 271 S HN 0.738 nan 8.310 nan 0.000 0.529 272 A N 0.269 123.170 122.820 0.137 0.000 2.574 272 A HA 0.603 4.924 4.320 0.002 0.000 0.283 272 A C 1.341 178.779 177.584 -0.243 0.000 1.270 272 A CA 0.181 52.214 52.037 -0.006 0.000 0.945 272 A CB -0.630 18.446 19.000 0.126 0.000 1.127 272 A HN 0.598 nan 8.150 nan 0.000 0.522 273 G N -1.445 107.218 108.800 -0.228 0.000 2.187 273 G HA2 0.051 4.012 3.960 0.002 0.000 0.261 273 G HA3 0.051 4.012 3.960 0.002 0.000 0.261 273 G C 1.554 176.341 174.900 -0.188 0.000 1.000 273 G CA 1.170 46.123 45.100 -0.246 0.000 0.718 273 G HN 2.173 nan 8.290 nan 0.000 0.519 274 G N -2.006 106.702 108.800 -0.153 0.000 2.232 274 G HA2 -0.183 3.778 3.960 0.002 0.000 0.226 274 G HA3 -0.183 3.778 3.960 0.002 0.000 0.226 274 G C 0.453 175.285 174.900 -0.115 0.000 0.996 274 G CA 0.425 45.446 45.100 -0.133 0.000 0.626 274 G HN 1.156 nan 8.290 nan 0.000 0.509 275 L N 1.951 123.097 121.223 -0.128 0.000 2.400 275 L HA 0.509 4.850 4.340 0.002 0.000 0.264 275 L C -1.500 175.326 176.870 -0.073 0.000 1.061 275 L CA -2.078 52.697 54.840 -0.107 0.000 0.799 275 L CB 0.854 42.829 42.059 -0.140 0.000 1.240 275 L HN -0.035 nan 8.230 nan 0.000 0.461 276 P HA 0.309 nan 4.420 nan 0.000 0.272 276 P C -0.292 177.030 177.300 0.037 0.000 1.223 276 P CA 0.166 63.258 63.100 -0.015 0.000 0.784 276 P CB 0.989 32.681 31.700 -0.014 0.000 0.923 277 G N -0.402 108.436 108.800 0.063 0.000 2.362 277 G HA2 0.446 4.407 3.960 0.002 0.000 0.656 277 G HA3 0.446 4.407 3.960 0.002 0.000 0.656 277 G C -1.062 173.935 174.900 0.162 0.000 1.376 277 G CA -0.339 44.852 45.100 0.152 0.000 0.971 277 G HN 0.737 nan 8.290 nan 0.000 0.636 278 G N -1.156 107.754 108.800 0.183 0.000 2.672 278 G HA2 0.855 4.816 3.960 0.002 0.000 0.292 278 G HA3 0.855 4.816 3.960 0.002 0.000 0.292 278 G C -1.096 173.903 174.900 0.165 0.000 1.375 278 G CA -0.770 44.408 45.100 0.130 0.000 0.890 278 G HN 1.087 nan 8.290 nan 0.000 0.476 279 I N 0.635 121.239 120.570 0.057 0.000 2.569 279 I HA 0.389 4.560 4.170 0.002 0.000 0.290 279 I C -0.909 175.122 176.117 -0.144 0.000 1.088 279 I CA -0.717 60.544 61.300 -0.065 0.000 1.047 279 I CB 2.425 40.348 38.000 -0.129 0.000 1.237 279 I HN 0.147 nan 8.210 nan 0.000 0.421 280 L N 5.421 126.536 121.223 -0.181 0.000 2.298 280 L HA 0.766 5.107 4.340 0.002 0.000 0.284 280 L C -0.097 176.634 176.870 -0.233 0.000 1.013 280 L CA 0.052 54.780 54.840 -0.187 0.000 0.824 280 L CB 1.321 43.294 42.059 -0.144 0.000 1.221 280 L HN 0.831 nan 8.230 nan 0.000 0.418 281 G N 2.216 110.871 108.800 -0.242 0.000 2.685 281 G HA2 0.845 4.806 3.960 0.002 0.000 0.298 281 G HA3 0.845 4.806 3.960 0.002 0.000 0.298 281 G C -0.693 174.094 174.900 -0.189 0.000 1.277 281 G CA -0.244 44.717 45.100 -0.231 0.000 0.986 281 G HN 0.917 nan 8.290 nan 0.000 0.487 282 G N -1.132 107.574 108.800 -0.158 0.000 2.322 282 G HA2 0.512 4.473 3.960 0.002 0.000 0.295 282 G HA3 0.512 4.473 3.960 0.002 0.000 0.295 282 G C -0.634 174.196 174.900 -0.116 0.000 1.369 282 G CA -0.671 44.346 45.100 -0.139 0.000 0.821 282 G HN 0.963 nan 8.290 nan 0.000 0.536 283 R N -0.051 120.379 120.500 -0.117 0.000 2.784 283 R HA 0.370 4.711 4.340 0.002 0.000 0.266 283 R C 0.702 176.933 176.300 -0.114 0.000 1.044 283 R CA 0.368 56.407 56.100 -0.102 0.000 1.151 283 R CB 0.967 31.207 30.300 -0.100 0.000 1.037 283 R HN 0.464 nan 8.270 nan 0.000 0.478 284 E N 0.808 120.961 120.200 -0.078 0.000 2.051 284 E HA -0.194 4.157 4.350 0.002 0.000 0.192 284 E C 1.103 177.670 176.600 -0.056 0.000 0.991 284 E CA 1.974 58.339 56.400 -0.059 0.000 0.799 284 E CB -0.054 29.627 29.700 -0.031 0.000 0.748 284 E HN 0.665 nan 8.360 nan 0.000 0.449 285 D N -0.497 119.870 120.400 -0.056 0.000 2.103 285 D HA -0.162 4.479 4.640 0.002 0.000 0.190 285 D C 1.984 178.227 176.300 -0.096 0.000 0.997 285 D CA 1.305 55.300 54.000 -0.008 0.000 0.833 285 D CB -0.456 40.355 40.800 0.019 0.000 0.961 285 D HN 0.053 nan 8.370 nan 0.000 0.447 286 V N 0.491 120.172 119.914 -0.389 0.000 2.358 286 V HA -0.195 3.926 4.120 0.002 0.000 0.246 286 V C 2.254 178.234 176.094 -0.190 0.000 1.047 286 V CA 1.151 63.127 62.300 -0.540 0.000 1.035 286 V CB -0.304 31.132 31.823 -0.646 0.000 0.658 286 V HN 0.143 nan 8.190 nan 0.000 0.452 287 M N 1.010 120.519 119.600 -0.151 0.000 2.296 287 M HA 0.043 4.524 4.480 0.002 0.000 0.265 287 M C 2.120 178.388 176.300 -0.053 0.000 1.064 287 M CA 1.280 56.519 55.300 -0.103 0.000 1.109 287 M CB -1.642 30.891 32.600 -0.113 0.000 1.396 287 M HN 0.349 nan 8.290 nan 0.000 0.430 288 G N -0.346 108.437 108.800 -0.028 0.000 2.475 288 G HA2 -0.178 3.783 3.960 0.002 0.000 0.220 288 G HA3 -0.178 3.783 3.960 0.002 0.000 0.220 288 G C 1.556 176.479 174.900 0.039 0.000 1.125 288 G CA 1.365 46.472 45.100 0.013 0.000 0.755 288 G HN 0.493 nan 8.290 nan 0.000 0.565 289 V N -0.656 119.298 119.914 0.067 0.000 2.546 289 V HA 0.062 4.183 4.120 0.002 0.000 0.254 289 V C 1.530 177.645 176.094 0.036 0.000 1.076 289 V CA 0.804 63.149 62.300 0.075 0.000 1.087 289 V CB -0.535 31.358 31.823 0.117 0.000 0.674 289 V HN 0.236 nan 8.190 nan 0.000 0.470 290 L N 0.431 121.661 121.223 0.012 0.000 2.456 290 L HA 0.388 4.729 4.340 0.002 0.000 0.257 290 L C 1.605 178.477 176.870 0.003 0.000 1.162 290 L CA 0.604 55.445 54.840 0.002 0.000 0.808 290 L CB 1.126 43.174 42.059 -0.018 0.000 1.136 290 L HN 0.481 nan 8.230 nan 0.000 0.466 291 S N -1.164 114.540 115.700 0.007 0.000 2.981 291 S HA -0.175 4.296 4.470 0.002 0.000 0.274 291 S C 0.435 175.041 174.600 0.009 0.000 1.297 291 S CA 1.334 59.538 58.200 0.007 0.000 1.266 291 S CB -0.958 62.240 63.200 -0.004 0.000 1.542 291 S HN 0.742 nan 8.310 nan 0.000 0.674 292 R N 0.061 120.569 120.500 0.013 0.000 2.845 292 R HA 0.728 5.069 4.340 0.002 0.000 0.112 292 R C 1.842 178.152 176.300 0.017 0.000 1.012 292 R CA 0.075 56.184 56.100 0.014 0.000 0.744 292 R CB -0.689 29.621 30.300 0.016 0.000 0.926 292 R HN 0.165 nan 8.270 nan 0.000 0.376 293 G N -0.351 108.460 108.800 0.018 0.000 2.497 293 G HA2 0.242 4.203 3.960 0.002 0.000 0.210 293 G HA3 0.242 4.203 3.960 0.002 0.000 0.210 293 G C -0.151 174.762 174.900 0.021 0.000 1.177 293 G CA 0.606 45.717 45.100 0.017 0.000 0.822 293 G HN 0.447 nan 8.290 nan 0.000 0.550 305 T N 1.805 116.221 114.554 -0.230 0.000 3.023 305 T HA 0.618 4.969 4.350 0.002 0.000 0.253 305 T C 0.519 175.130 174.700 -0.149 0.000 1.038 305 T CA 0.154 62.195 62.100 -0.098 0.000 0.962 305 T CB 0.610 69.438 68.868 -0.067 0.000 1.018 305 T HN 1.157 nan 8.240 nan 0.000 0.521 306 G N 1.583 110.018 108.800 -0.609 0.000 2.306 306 G HA2 0.112 4.073 3.960 0.002 0.000 0.340 306 G HA3 0.112 4.073 3.960 0.002 0.000 0.340 306 G C -1.725 172.886 174.900 -0.480 0.000 1.630 306 G CA -1.089 43.689 45.100 -0.537 0.000 0.937 306 G HN 0.145 nan 8.290 nan 0.000 0.693 307 N N 2.092 120.622 118.700 -0.283 0.000 2.422 307 N HA 0.375 5.116 4.740 0.002 0.000 0.264 307 N C -1.447 173.933 175.510 -0.218 0.000 1.063 307 N CA -1.693 51.245 53.050 -0.187 0.000 0.959 307 N CB 2.241 40.721 38.487 -0.012 0.000 1.087 307 N HN 0.082 nan 8.380 nan 0.000 0.483 308 P HA -0.074 nan 4.420 nan 0.000 0.218 308 P C 1.375 178.490 177.300 -0.308 0.000 1.149 308 P CA 0.571 63.437 63.100 -0.390 0.000 0.817 308 P CB 0.378 31.679 31.700 -0.665 0.000 0.785 309 I N -0.783 119.646 120.570 -0.235 0.000 2.163 309 I HA -0.176 3.995 4.170 0.002 0.000 0.240 309 I C 2.078 178.048 176.117 -0.245 0.000 1.081 309 I CA 1.802 62.988 61.300 -0.190 0.000 1.353 309 I CB -2.126 35.798 38.000 -0.126 0.000 1.054 309 I HN -0.027 nan 8.210 nan 0.000 0.407 310 T N 1.232 115.626 114.554 -0.268 0.000 2.788 310 T HA -0.118 4.233 4.350 0.002 0.000 0.268 310 T C 2.029 176.302 174.700 -0.713 0.000 1.044 310 T CA 1.459 63.319 62.100 -0.400 0.000 1.139 310 T CB -0.360 68.319 68.868 -0.315 0.000 0.867 310 T HN 0.438 nan 8.240 nan 0.000 0.454 311 A N 1.491 123.921 122.820 -0.650 0.000 1.902 311 A HA 0.111 4.432 4.320 0.002 0.000 0.217 311 A C 2.656 179.939 177.584 -0.502 0.000 1.181 311 A CA 1.870 53.486 52.037 -0.702 0.000 0.623 311 A CB -1.124 17.761 19.000 -0.192 0.000 0.818 311 A HN 0.509 nan 8.150 nan 0.000 0.443 312 A N -0.202 122.425 122.820 -0.323 0.000 1.933 312 A HA 0.149 4.470 4.320 0.002 0.000 0.218 312 A C 2.495 179.929 177.584 -0.250 0.000 1.175 312 A CA 2.115 54.020 52.037 -0.220 0.000 0.628 312 A CB -0.981 17.926 19.000 -0.154 0.000 0.814 312 A HN 1.065 nan 8.150 nan 0.000 0.444 313 A N -0.139 122.498 122.820 -0.304 0.000 1.902 313 A HA 0.159 4.480 4.320 0.002 0.000 0.217 313 A C 2.508 179.885 177.584 -0.344 0.000 1.181 313 A CA 2.103 53.973 52.037 -0.277 0.000 0.623 313 A CB -1.003 17.843 19.000 -0.257 0.000 0.818 313 A HN 1.049 nan 8.150 nan 0.000 0.443 314 A N -0.242 122.248 122.820 -0.551 0.000 1.898 314 A HA -0.047 4.274 4.320 0.002 0.000 0.216 314 A C 2.127 179.467 177.584 -0.407 0.000 1.181 314 A CA 1.486 53.157 52.037 -0.610 0.000 0.620 314 A CB -0.566 17.665 19.000 -1.282 0.000 0.819 314 A HN 0.486 nan 8.150 nan 0.000 0.442 315 I N -0.304 120.065 120.570 -0.336 0.000 2.202 315 I HA -0.263 3.908 4.170 0.002 0.000 0.242 315 I C 2.984 179.019 176.117 -0.137 0.000 1.091 315 I CA 1.043 62.251 61.300 -0.154 0.000 1.368 315 I CB -0.297 37.652 38.000 -0.085 0.000 1.058 315 I HN 0.351 nan 8.210 nan 0.000 0.410 316 A N 0.631 123.365 122.820 -0.143 0.000 1.908 316 A HA -0.193 4.128 4.320 0.002 0.000 0.218 316 A C 2.494 180.002 177.584 -0.127 0.000 1.181 316 A CA 2.039 54.016 52.037 -0.100 0.000 0.627 316 A CB -0.865 18.090 19.000 -0.076 0.000 0.818 316 A HN 0.445 nan 8.150 nan 0.000 0.445 317 A N -0.060 122.647 122.820 -0.187 0.000 1.854 317 A HA -0.017 4.304 4.320 0.002 0.000 0.214 317 A C 2.115 179.550 177.584 -0.249 0.000 1.192 317 A CA 1.390 53.294 52.037 -0.222 0.000 0.611 317 A CB -0.673 18.181 19.000 -0.243 0.000 0.832 317 A HN 0.461 nan 8.150 nan 0.000 0.442 318 I N 0.241 120.614 120.570 -0.329 0.000 2.194 318 I HA -0.301 3.870 4.170 0.002 0.000 0.246 318 I C 1.847 177.852 176.117 -0.186 0.000 1.093 318 I CA 1.685 62.731 61.300 -0.424 0.000 1.355 318 I CB -0.542 37.137 38.000 -0.535 0.000 1.046 318 I HN 0.273 nan 8.210 nan 0.000 0.413 319 D N 0.273 120.601 120.400 -0.120 0.000 2.117 319 D HA -0.137 4.504 4.640 0.002 0.000 0.197 319 D C 2.240 178.514 176.300 -0.043 0.000 0.987 319 D CA 1.563 55.533 54.000 -0.050 0.000 0.829 319 D CB -0.375 40.408 40.800 -0.030 0.000 0.961 319 D HN 0.283 nan 8.370 nan 0.000 0.460 320 T N 0.706 115.216 114.554 -0.073 0.000 2.857 320 T HA 0.023 4.374 4.350 0.002 0.000 0.266 320 T C 2.206 176.859 174.700 -0.078 0.000 1.048 320 T CA 0.258 62.314 62.100 -0.075 0.000 1.139 320 T CB -0.031 68.746 68.868 -0.153 0.000 0.874 320 T HN 0.135 nan 8.240 nan 0.000 0.455 321 I N 0.835 121.352 120.570 -0.088 0.000 2.179 321 I HA -0.154 4.017 4.170 0.002 0.000 0.242 321 I C 2.186 178.313 176.117 0.017 0.000 1.088 321 I CA 1.290 62.572 61.300 -0.029 0.000 1.357 321 I CB -0.336 37.667 38.000 0.005 0.000 1.051 321 I HN 0.209 nan 8.210 nan 0.000 0.409 322 L N 0.116 121.356 121.223 0.029 0.000 2.027 322 L HA -0.206 4.135 4.340 0.002 0.000 0.206 322 L C 2.635 179.519 176.870 0.023 0.000 1.074 322 L CA 1.458 56.321 54.840 0.039 0.000 0.745 322 L CB -0.634 41.457 42.059 0.054 0.000 0.898 322 L HN 0.292 nan 8.230 nan 0.000 0.433 323 E N 0.325 120.534 120.200 0.015 0.000 2.047 323 E HA -0.230 4.121 4.350 0.002 0.000 0.191 323 E C 0.920 177.531 176.600 0.017 0.000 0.987 323 E CA 1.452 57.862 56.400 0.017 0.000 0.799 323 E CB 0.151 29.860 29.700 0.015 0.000 0.752 323 E HN 0.390 nan 8.360 nan 0.000 0.449 324 D N 0.541 120.948 120.400 0.012 0.000 2.328 324 D HA 0.000 4.641 4.640 0.002 0.000 0.226 324 D C -0.279 176.034 176.300 0.021 0.000 1.066 324 D CA 0.397 54.407 54.000 0.017 0.000 0.861 324 D CB -0.080 40.727 40.800 0.011 0.000 0.912 324 D HN 0.189 nan 8.370 nan 0.000 0.521 325 D N -0.738 119.675 120.400 0.021 0.000 2.772 325 D HA -0.181 4.460 4.640 0.002 0.000 0.233 325 D C 1.212 177.532 176.300 0.033 0.000 1.143 325 D CA 0.122 54.139 54.000 0.027 0.000 0.700 325 D CB -0.948 39.870 40.800 0.029 0.000 1.076 325 D HN 0.004 nan 8.370 nan 0.000 0.430 326 V N -0.704 119.226 119.914 0.027 0.000 2.282 326 V HA -0.399 3.722 4.120 0.002 0.000 0.249 326 V C 2.773 178.899 176.094 0.053 0.000 1.057 326 V CA 2.133 64.452 62.300 0.033 0.000 1.032 326 V CB -0.642 31.187 31.823 0.009 0.000 0.645 326 V HN 0.672 nan 8.190 nan 0.000 0.447 327 C N 0.318 119.647 119.300 0.048 0.000 2.413 327 C HA -0.130 4.331 4.460 0.002 0.000 0.276 327 C C 3.102 178.146 174.990 0.091 0.000 1.248 327 C CA 0.792 59.846 59.018 0.060 0.000 1.742 327 C CB -1.514 26.237 27.740 0.018 0.000 2.017 327 C HN 0.649 nan 8.230 nan 0.000 0.481 328 A N 0.377 123.241 122.820 0.075 0.000 1.898 328 A HA -0.213 4.108 4.320 0.002 0.000 0.216 328 A C 2.235 179.876 177.584 0.094 0.000 1.181 328 A CA 1.991 54.079 52.037 0.085 0.000 0.620 328 A CB -0.570 18.467 19.000 0.062 0.000 0.819 328 A HN 0.689 nan 8.150 nan 0.000 0.442 329 K N 0.279 120.730 120.400 0.085 0.000 2.026 329 K HA -0.130 4.191 4.320 0.002 0.000 0.208 329 K C 1.912 178.588 176.600 0.127 0.000 1.048 329 K CA 1.845 58.187 56.287 0.091 0.000 0.929 329 K CB -0.414 32.135 32.500 0.081 0.000 0.713 329 K HN 0.664 nan 8.250 nan 0.000 0.439 330 I N -2.263 118.391 120.570 0.141 0.000 2.617 330 I HA -0.111 4.060 4.170 0.002 0.000 0.256 330 I C 1.262 177.505 176.117 0.211 0.000 1.167 330 I CA 1.187 62.595 61.300 0.180 0.000 1.469 330 I CB -0.452 37.651 38.000 0.173 0.000 1.098 330 I HN 0.117 nan 8.210 nan 0.000 0.436 331 N N 1.662 120.489 118.700 0.211 0.000 2.166 331 N HA -0.173 4.568 4.740 0.002 0.000 0.186 331 N C 1.311 176.932 175.510 0.185 0.000 1.019 331 N CA 1.453 54.649 53.050 0.243 0.000 0.856 331 N CB -0.087 38.560 38.487 0.266 0.000 0.993 331 N HN 0.396 nan 8.380 nan 0.000 0.426 332 D N 0.993 121.485 120.400 0.154 0.000 2.117 332 D HA -0.093 4.548 4.640 0.002 0.000 0.197 332 D C 1.996 178.402 176.300 0.177 0.000 0.987 332 D CA 0.729 54.808 54.000 0.132 0.000 0.829 332 D CB -0.259 40.593 40.800 0.087 0.000 0.961 332 D HN 0.245 nan 8.370 nan 0.000 0.460 333 L N 0.525 121.867 121.223 0.197 0.000 2.141 333 L HA -0.055 4.286 4.340 0.002 0.000 0.209 333 L C 2.463 179.514 176.870 0.302 0.000 1.094 333 L CA 1.164 56.170 54.840 0.277 0.000 0.763 333 L CB -0.450 41.772 42.059 0.271 0.000 0.908 333 L HN 0.087 nan 8.230 nan 0.000 0.437 334 G N -1.075 107.868 108.800 0.239 0.000 2.403 334 G HA2 -0.299 3.662 3.960 0.002 0.000 0.216 334 G HA3 -0.299 3.662 3.960 0.002 0.000 0.216 334 G C 1.471 176.459 174.900 0.147 0.000 1.154 334 G CA 0.443 45.670 45.100 0.211 0.000 0.784 334 G HN 0.241 nan 8.290 nan 0.000 0.538 335 Q N 0.145 120.029 119.800 0.140 0.000 2.050 335 Q HA -0.075 4.266 4.340 0.002 0.000 0.202 335 Q C 2.071 178.136 176.000 0.108 0.000 0.980 335 Q CA 1.533 57.388 55.803 0.086 0.000 0.840 335 Q CB -0.679 28.110 28.738 0.085 0.000 0.898 335 Q HN 0.471 nan 8.270 nan 0.000 0.424 336 F N 0.205 120.164 119.950 0.016 0.000 2.091 336 F HA -0.276 4.252 4.527 0.002 0.000 0.299 336 F C 1.902 177.683 175.800 -0.031 0.000 1.103 336 F CA 1.913 59.919 58.000 0.010 0.000 1.228 336 F CB -0.462 38.564 39.000 0.042 0.000 0.984 336 F HN 0.173 nan 8.300 nan 0.000 0.477 337 A N 0.330 123.060 122.820 -0.151 0.000 1.933 337 A HA -0.178 4.143 4.320 0.002 0.000 0.218 337 A C 2.219 179.487 177.584 -0.527 0.000 1.175 337 A CA 1.706 53.534 52.037 -0.347 0.000 0.628 337 A CB -0.733 18.259 19.000 -0.013 0.000 0.814 337 A HN 0.506 nan 8.150 nan 0.000 0.444 338 R N -0.398 119.874 120.500 -0.381 0.000 2.066 338 R HA -0.104 4.237 4.340 0.002 0.000 0.232 338 R C 2.170 178.226 176.300 -0.408 0.000 1.131 338 R CA 1.678 57.506 56.100 -0.453 0.000 0.955 338 R CB -0.269 29.890 30.300 -0.234 0.000 0.851 338 R HN 0.697 nan 8.270 nan 0.000 0.432 339 E N 0.055 120.074 120.200 -0.303 0.000 2.077 339 E HA -0.195 4.156 4.350 0.002 0.000 0.193 339 E C 1.954 178.346 176.600 -0.347 0.000 0.989 339 E CA 1.270 57.488 56.400 -0.302 0.000 0.800 339 E CB -0.119 29.506 29.700 -0.124 0.000 0.746 339 E HN 0.372 nan 8.360 nan 0.000 0.452 340 A N 1.096 123.672 122.820 -0.406 0.000 1.898 340 A HA -0.147 4.174 4.320 0.002 0.000 0.216 340 A C 2.152 179.468 177.584 -0.446 0.000 1.181 340 A CA 1.092 52.890 52.037 -0.398 0.000 0.620 340 A CB -0.237 18.366 19.000 -0.661 0.000 0.819 340 A HN 0.097 nan 8.150 nan 0.000 0.442 341 M N 0.279 119.505 119.600 -0.624 0.000 2.117 341 M HA -0.108 4.373 4.480 0.002 0.000 0.262 341 M C 1.629 177.409 176.300 -0.866 0.000 1.065 341 M CA 1.227 56.011 55.300 -0.861 0.000 1.114 341 M CB -1.564 30.417 32.600 -1.033 0.000 1.361 341 M HN 0.397 nan 8.290 nan 0.000 0.408 342 N N -0.285 118.106 118.700 -0.514 0.000 2.188 342 N HA -0.149 4.592 4.740 0.002 0.000 0.184 342 N C 1.616 177.001 175.510 -0.208 0.000 1.018 342 N CA 1.072 53.971 53.050 -0.252 0.000 0.858 342 N CB -0.507 37.844 38.487 -0.227 0.000 0.989 342 N HN 0.437 nan 8.380 nan 0.000 0.426 343 H N 0.968 119.923 119.070 -0.191 0.000 2.357 343 H HA -0.015 4.542 4.556 0.002 0.000 0.301 343 H C 2.172 177.409 175.328 -0.152 0.000 1.082 343 H CA 0.413 56.380 56.048 -0.136 0.000 1.342 343 H CB -0.398 29.285 29.762 -0.131 0.000 1.389 343 H HN 0.151 nan 8.280 nan 0.000 0.511 344 L N 0.272 121.398 121.223 -0.162 0.000 2.012 344 L HA -0.207 4.134 4.340 0.002 0.000 0.210 344 L C 2.036 178.839 176.870 -0.112 0.000 1.073 344 L CA 1.642 56.353 54.840 -0.215 0.000 0.748 344 L CB -0.530 41.275 42.059 -0.423 0.000 0.891 344 L HN 0.057 nan 8.230 nan 0.000 0.431 345 F N 0.458 120.351 119.950 -0.095 0.000 2.171 345 F HA -0.111 4.417 4.527 0.002 0.000 0.300 345 F C 2.740 178.524 175.800 -0.027 0.000 1.090 345 F CA 0.952 58.900 58.000 -0.086 0.000 1.293 345 F CB -1.419 37.540 39.000 -0.069 0.000 1.013 345 F HN 0.150 nan 8.300 nan 0.000 0.486 346 A N 0.093 123.016 122.820 0.172 0.000 1.873 346 A HA -0.204 4.117 4.320 0.002 0.000 0.215 346 A C 2.357 179.994 177.584 0.089 0.000 1.186 346 A CA 1.707 53.815 52.037 0.118 0.000 0.616 346 A CB -0.858 18.207 19.000 0.108 0.000 0.823 346 A HN 0.295 nan 8.150 nan 0.000 0.442 347 R N -0.133 120.409 120.500 0.070 0.000 2.117 347 R HA -0.130 4.211 4.340 0.002 0.000 0.243 347 R C 1.682 178.009 176.300 0.045 0.000 1.143 347 R CA 1.967 58.093 56.100 0.042 0.000 0.968 347 R CB -0.191 30.121 30.300 0.020 0.000 0.863 347 R HN 0.446 nan 8.270 nan 0.000 0.444 348 K N -1.170 119.267 120.400 0.061 0.000 2.444 348 K HA 0.099 4.420 4.320 0.002 0.000 0.193 348 K C 0.328 176.984 176.600 0.093 0.000 1.024 348 K CA 0.550 56.876 56.287 0.066 0.000 1.077 348 K CB 0.768 33.307 32.500 0.065 0.000 0.833 348 K HN 0.488 nan 8.250 nan 0.000 0.517 349 G N 1.796 110.654 108.800 0.097 0.000 2.198 349 G HA2 -0.252 3.709 3.960 0.002 0.000 0.257 349 G HA3 -0.252 3.709 3.960 0.002 0.000 0.257 349 G C -0.272 174.741 174.900 0.188 0.000 1.042 349 G CA -0.068 45.099 45.100 0.111 0.000 0.791 349 G HN 0.162 nan 8.290 nan 0.000 0.502 350 L N -0.153 121.165 121.223 0.159 0.000 2.346 350 L HA 0.478 4.819 4.340 0.002 0.000 0.274 350 L C -0.033 176.897 176.870 0.101 0.000 1.007 350 L CA -1.143 53.772 54.840 0.125 0.000 0.818 350 L CB 1.554 43.540 42.059 -0.122 0.000 1.284 350 L HN -0.016 nan 8.230 nan 0.000 0.424 351 N N 2.600 121.388 118.700 0.146 0.000 3.034 351 N HA 0.171 4.912 4.740 0.002 0.000 0.265 351 N C -1.428 174.153 175.510 0.118 0.000 1.166 351 N CA -0.037 53.076 53.050 0.105 0.000 1.081 351 N CB 0.193 38.735 38.487 0.091 0.000 1.378 351 N HN 0.331 nan 8.380 nan 0.000 0.520 352 W N 1.040 122.080 121.300 -0.434 0.000 2.950 352 W HA 0.529 5.190 4.660 0.001 0.000 0.340 352 W C -0.476 175.692 176.519 -0.584 0.000 1.139 352 W CA -0.583 56.344 57.345 -0.696 0.000 1.188 352 W CB 1.241 29.847 29.460 -1.423 0.000 1.426 352 W HN -0.100 nan 8.180 nan 0.000 0.531 353 L N 2.732 123.868 121.223 -0.145 0.000 2.408 353 L HA 0.830 5.171 4.340 0.002 0.000 0.268 353 L C -0.966 176.038 176.870 0.223 0.000 0.986 353 L CA -0.711 54.173 54.840 0.072 0.000 0.820 353 L CB 1.642 43.718 42.059 0.028 0.000 1.303 353 L HN 0.562 nan 8.230 nan 0.000 0.411 354 A N 4.922 127.889 122.820 0.245 0.000 2.260 354 A HA 0.638 4.959 4.320 0.002 0.000 0.314 354 A C -1.203 176.435 177.584 0.091 0.000 1.257 354 A CA -0.377 51.712 52.037 0.087 0.000 0.871 354 A CB 0.357 19.171 19.000 -0.310 0.000 1.166 354 A HN 0.683 nan 8.150 nan 0.000 0.522 355 Y N 0.655 120.974 120.300 0.032 0.000 2.634 355 Y HA 0.903 5.454 4.550 0.001 0.000 0.340 355 Y C 0.336 176.271 175.900 0.058 0.000 1.058 355 Y CA -1.050 57.062 58.100 0.019 0.000 1.081 355 Y CB 0.750 39.223 38.460 0.022 0.000 1.295 355 Y HN 1.733 nan 8.280 nan 0.000 0.487 356 G N 0.823 109.669 108.800 0.078 0.000 2.331 356 G HA2 0.374 4.335 3.960 0.002 0.000 0.402 356 G HA3 0.374 4.335 3.960 0.002 0.000 0.402 356 G C -1.910 172.940 174.900 -0.084 0.000 1.275 356 G CA -0.868 44.218 45.100 -0.024 0.000 1.003 356 G HN 0.976 nan 8.290 nan 0.000 0.500 357 R N -1.292 119.114 120.500 -0.155 0.000 2.799 357 R HA 0.827 5.168 4.340 0.002 0.000 0.270 357 R C 0.236 176.488 176.300 -0.080 0.000 1.010 357 R CA -0.486 55.440 56.100 -0.290 0.000 0.916 357 R CB 1.195 31.118 30.300 -0.628 0.000 1.228 357 R HN 1.138 nan 8.270 nan 0.000 0.469 358 F N -0.158 119.837 119.950 0.074 0.000 2.183 358 F HA -0.378 4.150 4.527 0.002 0.000 0.318 358 F C 1.454 177.385 175.800 0.218 0.000 0.287 358 F CA 1.563 59.667 58.000 0.173 0.000 0.912 358 F CB -1.465 37.708 39.000 0.288 0.000 4.135 358 F HN 0.717 nan 8.300 nan 0.000 0.137 359 S N 0.878 116.916 115.700 0.565 0.000 2.743 359 S HA 0.578 5.049 4.470 0.002 0.000 0.230 359 S C 0.272 175.072 174.600 0.334 0.000 0.950 359 S CA 0.340 58.771 58.200 0.386 0.000 0.976 359 S CB -0.530 62.867 63.200 0.328 0.000 0.779 359 S HN 1.182 nan 8.310 nan 0.000 0.487 360 G N 0.716 109.700 108.800 0.305 0.000 2.733 360 G HA2 0.742 4.703 3.960 0.002 0.000 0.288 360 G HA3 0.742 4.703 3.960 0.002 0.000 0.288 360 G C -1.136 173.720 174.900 -0.074 0.000 1.373 360 G CA -1.226 43.887 45.100 0.022 0.000 0.895 360 G HN 0.549 nan 8.290 nan 0.000 0.479 361 F N -1.395 118.266 119.950 -0.482 0.000 2.711 361 F HA 0.779 5.307 4.527 0.002 0.000 0.313 361 F C -1.243 173.969 175.800 -0.980 0.000 1.141 361 F CA -1.330 56.269 58.000 -0.668 0.000 0.941 361 F CB 1.702 40.472 39.000 -0.382 0.000 1.349 361 F HN 0.538 nan 8.300 nan 0.000 0.464 362 H N 1.033 119.969 119.070 -0.223 0.000 2.928 362 H HA 0.648 5.205 4.556 0.002 0.000 0.371 362 H C -1.384 173.834 175.328 -0.183 0.000 1.186 362 H CA -0.905 54.892 56.048 -0.417 0.000 1.134 362 H CB 2.560 31.821 29.762 -0.835 0.000 1.824 362 H HN 0.605 nan 8.280 nan 0.000 0.554 363 L N 2.059 123.354 121.223 0.121 0.000 2.329 363 L HA 0.388 4.729 4.340 0.002 0.000 0.279 363 L C -0.273 176.680 176.870 0.138 0.000 1.014 363 L CA -0.882 54.064 54.840 0.177 0.000 0.814 363 L CB 1.595 43.752 42.059 0.162 0.000 1.257 363 L HN 0.312 nan 8.230 nan 0.000 0.424 364 M N 5.747 125.393 119.600 0.076 0.000 1.987 364 M HA 0.454 4.935 4.480 0.002 0.000 0.298 364 M C -2.583 173.430 176.300 -0.479 0.000 0.892 364 M CA -2.347 52.857 55.300 -0.160 0.000 0.885 364 M CB 1.123 33.637 32.600 -0.143 0.000 1.469 364 M HN 0.042 nan 8.290 nan 0.000 0.389 365 P HA 0.345 nan 4.420 nan 0.000 0.264 365 P C 0.709 177.641 177.300 -0.612 0.000 1.183 365 P CA 1.079 63.380 63.100 -1.333 0.000 0.763 365 P CB 0.636 31.430 31.700 -1.509 0.000 0.807 366 G N 1.599 110.156 108.800 -0.404 0.000 2.201 366 G HA2 -0.166 3.795 3.960 0.002 0.000 0.212 366 G HA3 -0.166 3.795 3.960 0.002 0.000 0.212 366 G C -0.303 174.507 174.900 -0.151 0.000 0.994 366 G CA -0.435 44.535 45.100 -0.217 0.000 0.644 366 G HN 0.453 nan 8.290 nan 0.000 0.508 367 L N 1.689 122.817 121.223 -0.159 0.000 2.354 367 L HA 0.580 4.921 4.340 0.002 0.000 0.269 367 L C -2.149 174.686 176.870 -0.060 0.000 1.005 367 L CA -2.660 52.117 54.840 -0.105 0.000 0.819 367 L CB 2.409 44.391 42.059 -0.129 0.000 1.311 367 L HN -0.134 nan 8.230 nan 0.000 0.423 368 P HA 0.109 nan 4.420 nan 0.000 0.271 368 P C -2.283 175.023 177.300 0.012 0.000 1.216 368 P CA -1.501 61.602 63.100 0.004 0.000 0.776 368 P CB 0.245 31.948 31.700 0.006 0.000 0.881 369 P HA -0.140 nan 4.420 nan 0.000 0.231 369 P C 0.574 177.881 177.300 0.011 0.000 1.158 369 P CA 1.256 64.401 63.100 0.074 0.000 0.763 369 P CB -0.256 31.536 31.700 0.153 0.000 0.805 370 N N -1.561 117.139 118.700 0.000 0.000 2.280 370 N HA -0.020 4.721 4.740 0.002 0.000 0.192 370 N C -0.011 175.486 175.510 -0.023 0.000 1.109 370 N CA 0.109 53.148 53.050 -0.019 0.000 0.855 370 N CB -1.567 36.916 38.487 -0.007 0.000 0.974 370 N HN -0.203 nan 8.380 nan 0.000 0.482 371 T N 0.887 115.426 114.554 -0.024 0.000 2.765 371 T HA -0.020 4.331 4.350 0.002 0.000 0.275 371 T C 1.126 175.805 174.700 -0.036 0.000 1.007 371 T CA 1.196 63.274 62.100 -0.036 0.000 1.175 371 T CB 0.447 69.283 68.868 -0.053 0.000 0.993 371 T HN 0.527 nan 8.240 nan 0.000 0.510 372 T N -0.700 113.832 114.554 -0.037 0.000 3.018 372 T HA 0.138 4.489 4.350 0.002 0.000 0.246 372 T C 0.418 175.095 174.700 -0.037 0.000 1.026 372 T CA -0.265 61.815 62.100 -0.033 0.000 1.081 372 T CB 0.222 69.074 68.868 -0.028 0.000 0.970 372 T HN 0.509 nan 8.240 nan 0.000 0.475 373 D N 2.885 123.257 120.400 -0.047 0.000 2.274 373 D HA 0.293 4.934 4.640 0.002 0.000 0.239 373 D C 0.849 177.100 176.300 -0.083 0.000 1.104 373 D CA -0.256 53.711 54.000 -0.055 0.000 0.840 373 D CB 1.684 42.455 40.800 -0.050 0.000 1.100 373 D HN 0.255 nan 8.370 nan 0.000 0.477 374 T N 0.374 114.870 114.554 -0.097 0.000 3.206 374 T HA 0.246 4.597 4.350 0.002 0.000 0.253 374 T C 1.764 176.371 174.700 -0.154 0.000 1.042 374 T CA -0.041 61.962 62.100 -0.162 0.000 0.931 374 T CB 0.240 68.993 68.868 -0.192 0.000 1.029 374 T HN 0.318 nan 8.240 nan 0.000 0.564 375 G N 2.591 111.321 108.800 -0.115 0.000 2.469 375 G HA2 -0.289 3.672 3.960 0.002 0.000 0.220 375 G HA3 -0.289 3.672 3.960 0.002 0.000 0.220 375 G C 1.846 176.674 174.900 -0.121 0.000 1.136 375 G CA 1.254 46.288 45.100 -0.110 0.000 0.759 375 G HN 0.731 nan 8.290 nan 0.000 0.562 376 S N 0.364 115.988 115.700 -0.125 0.000 2.419 376 S HA -0.024 4.447 4.470 0.002 0.000 0.233 376 S C 2.246 176.755 174.600 -0.151 0.000 1.016 376 S CA 1.214 59.338 58.200 -0.127 0.000 0.974 376 S CB -0.289 62.840 63.200 -0.120 0.000 0.786 376 S HN 0.415 nan 8.310 nan 0.000 0.492 377 I N 2.359 122.811 120.570 -0.196 0.000 2.400 377 I HA -0.090 4.081 4.170 0.002 0.000 0.248 377 I C 3.036 179.059 176.117 -0.156 0.000 1.109 377 I CA 1.343 62.514 61.300 -0.216 0.000 1.425 377 I CB -0.975 36.804 38.000 -0.370 0.000 1.094 377 I HN 0.469 nan 8.210 nan 0.000 0.425 378 T N -0.530 113.936 114.554 -0.148 0.000 2.788 378 T HA -0.171 4.180 4.350 0.002 0.000 0.268 378 T C 1.894 176.520 174.700 -0.123 0.000 1.044 378 T CA 1.104 63.128 62.100 -0.127 0.000 1.139 378 T CB -0.424 68.358 68.868 -0.144 0.000 0.867 378 T HN 0.297 nan 8.240 nan 0.000 0.454 379 R N 1.291 121.720 120.500 -0.119 0.000 2.313 379 R HA 0.566 4.907 4.340 0.002 0.000 0.199 379 R C 1.478 177.727 176.300 -0.085 0.000 0.958 379 R CA 0.423 56.462 56.100 -0.101 0.000 1.047 379 R CB -0.240 30.005 30.300 -0.092 0.000 0.955 379 R HN 0.480 nan 8.270 nan 0.000 0.481 380 A N 1.196 123.962 122.820 -0.091 0.000 2.869 380 A HA -0.262 4.059 4.320 0.002 0.000 0.280 380 A C 0.893 178.430 177.584 -0.078 0.000 1.458 380 A CA 1.223 53.212 52.037 -0.080 0.000 0.776 380 A CB -1.914 17.049 19.000 -0.061 0.000 1.028 380 A HN 0.578 nan 8.150 nan 0.000 0.547 381 E N -0.882 119.267 120.200 -0.086 0.000 2.385 381 E HA 0.143 4.494 4.350 0.002 0.000 0.194 381 E C 0.441 176.988 176.600 -0.088 0.000 1.013 381 E CA 0.565 56.917 56.400 -0.079 0.000 0.866 381 E CB 0.194 29.847 29.700 -0.078 0.000 0.832 381 E HN 0.642 nan 8.360 nan 0.000 0.500 382 V N 2.099 121.948 119.914 -0.109 0.000 2.686 382 V HA 0.179 4.300 4.120 0.002 0.000 0.295 382 V C 0.529 176.556 176.094 -0.111 0.000 1.055 382 V CA -0.568 61.660 62.300 -0.120 0.000 1.050 382 V CB 1.018 32.748 31.823 -0.156 0.000 0.984 382 V HN 0.162 nan 8.190 nan 0.000 0.482 383 A N 5.576 128.332 122.820 -0.108 0.000 2.565 383 A HA 0.186 4.507 4.320 0.002 0.000 0.237 383 A C 0.753 178.263 177.584 -0.123 0.000 1.053 383 A CA -0.170 51.805 52.037 -0.102 0.000 0.755 383 A CB -0.172 18.769 19.000 -0.098 0.000 0.980 383 A HN 0.968 nan 8.150 nan 0.000 0.506 384 R N 2.936 123.372 120.500 -0.106 0.000 2.502 384 R HA 0.319 4.660 4.340 0.002 0.000 0.292 384 R C -2.446 173.771 176.300 -0.137 0.000 0.998 384 R CA -1.017 55.014 56.100 -0.114 0.000 1.056 384 R CB -0.670 29.578 30.300 -0.088 0.000 0.939 384 R HN 0.465 nan 8.270 nan 0.000 0.411 385 P HA -0.045 nan 4.420 nan 0.000 0.268 385 P C -0.628 176.584 177.300 -0.147 0.000 1.204 385 P CA -0.154 62.823 63.100 -0.205 0.000 0.768 385 P CB 0.503 32.030 31.700 -0.288 0.000 0.842 386 D N 1.945 122.268 120.400 -0.127 0.000 2.586 386 D HA -0.113 4.528 4.640 0.002 0.000 0.234 386 D C 1.122 177.372 176.300 -0.082 0.000 1.132 386 D CA 0.283 54.230 54.000 -0.087 0.000 0.860 386 D CB 0.741 41.499 40.800 -0.070 0.000 1.159 386 D HN 0.027 nan 8.370 nan 0.000 0.490 387 V N 5.058 124.931 119.914 -0.068 0.000 2.548 387 V HA -0.140 3.981 4.120 0.002 0.000 0.249 387 V C 2.166 178.228 176.094 -0.054 0.000 1.055 387 V CA 1.427 63.687 62.300 -0.068 0.000 1.065 387 V CB -0.301 31.490 31.823 -0.054 0.000 0.681 387 V HN 0.535 nan 8.190 nan 0.000 0.462 388 K N -0.516 119.864 120.400 -0.034 0.000 2.026 388 K HA -0.152 4.169 4.320 0.002 0.000 0.208 388 K C 2.174 178.763 176.600 -0.018 0.000 1.048 388 K CA 1.902 58.178 56.287 -0.017 0.000 0.929 388 K CB -0.549 31.948 32.500 -0.006 0.000 0.713 388 K HN 0.402 nan 8.250 nan 0.000 0.439 389 M N 1.094 120.682 119.600 -0.020 0.000 2.108 389 M HA -0.178 4.303 4.480 0.002 0.000 0.261 389 M C 1.796 178.102 176.300 0.009 0.000 1.066 389 M CA 1.456 56.758 55.300 0.004 0.000 1.107 389 M CB -0.357 32.246 32.600 0.004 0.000 1.356 389 M HN -0.026 nan 8.290 nan 0.000 0.406 390 I N 0.607 121.153 120.570 -0.040 0.000 2.286 390 I HA -0.186 3.985 4.170 0.002 0.000 0.248 390 I C 2.629 178.674 176.117 -0.119 0.000 1.115 390 I CA 1.425 62.682 61.300 -0.071 0.000 1.392 390 I CB -1.986 35.938 38.000 -0.127 0.000 1.065 390 I HN 0.268 nan 8.210 nan 0.000 0.418 391 A N 0.641 123.391 122.820 -0.117 0.000 1.968 391 A HA 0.045 4.366 4.320 0.002 0.000 0.217 391 A C 2.528 180.061 177.584 -0.085 0.000 1.169 391 A CA 1.495 53.448 52.037 -0.141 0.000 0.638 391 A CB -0.535 18.434 19.000 -0.052 0.000 0.812 391 A HN 0.385 nan 8.150 nan 0.000 0.446 392 A N -0.588 122.207 122.820 -0.042 0.000 1.929 392 A HA -0.008 4.313 4.320 0.002 0.000 0.216 392 A C 2.210 179.778 177.584 -0.028 0.000 1.176 392 A CA 1.545 53.568 52.037 -0.025 0.000 0.628 392 A CB -0.509 18.494 19.000 0.004 0.000 0.816 392 A HN 0.599 nan 8.150 nan 0.000 0.444 393 M N -0.925 118.669 119.600 -0.009 0.000 2.080 393 M HA -0.184 4.297 4.480 0.002 0.000 0.260 393 M C 2.170 178.426 176.300 -0.073 0.000 1.068 393 M CA 1.598 56.900 55.300 0.004 0.000 1.109 393 M CB -0.184 32.491 32.600 0.126 0.000 1.342 393 M HN 0.221 nan 8.290 nan 0.000 0.405 394 R N 0.207 120.632 120.500 -0.126 0.000 2.096 394 R HA -0.086 4.255 4.340 0.002 0.000 0.235 394 R C 2.043 178.308 176.300 -0.059 0.000 1.127 394 R CA 1.715 57.716 56.100 -0.165 0.000 0.968 394 R CB -0.894 29.148 30.300 -0.430 0.000 0.861 394 R HN 0.561 nan 8.270 nan 0.000 0.440 395 M N -0.422 119.126 119.600 -0.086 0.000 2.200 395 M HA -0.048 4.433 4.480 0.002 0.000 0.265 395 M C 2.365 178.683 176.300 0.030 0.000 1.066 395 M CA 1.551 56.753 55.300 -0.163 0.000 1.127 395 M CB -0.320 32.050 32.600 -0.383 0.000 1.379 395 M HN 0.117 nan 8.290 nan 0.000 0.420 396 A N 0.656 123.475 122.820 -0.001 0.000 1.902 396 A HA -0.130 4.191 4.320 0.002 0.000 0.217 396 A C 2.094 179.681 177.584 0.005 0.000 1.181 396 A CA 1.372 53.419 52.037 0.017 0.000 0.623 396 A CB -0.888 18.102 19.000 -0.016 0.000 0.818 396 A HN 0.431 nan 8.150 nan 0.000 0.443 397 L N -0.729 120.459 121.223 -0.057 0.000 2.046 397 L HA -0.168 4.173 4.340 0.002 0.000 0.208 397 L C 2.490 179.404 176.870 0.073 0.000 1.077 397 L CA 1.291 56.077 54.840 -0.091 0.000 0.747 397 L CB -0.425 41.521 42.059 -0.187 0.000 0.896 397 L HN 0.373 nan 8.230 nan 0.000 0.432 398 I N -0.393 120.259 120.570 0.136 0.000 2.286 398 I HA -0.322 3.849 4.170 0.002 0.000 0.248 398 I C 2.348 178.694 176.117 0.381 0.000 1.115 398 I CA 1.257 62.725 61.300 0.280 0.000 1.392 398 I CB -0.140 38.026 38.000 0.278 0.000 1.065 398 I HN 0.228 nan 8.210 nan 0.000 0.418 399 L N 0.145 121.531 121.223 0.272 0.000 2.131 399 L HA -0.193 4.148 4.340 0.002 0.000 0.210 399 L C 2.089 179.057 176.870 0.163 0.000 1.092 399 L CA 1.042 56.010 54.840 0.214 0.000 0.759 399 L CB -0.454 41.706 42.059 0.167 0.000 0.903 399 L HN 0.235 nan 8.230 nan 0.000 0.435 400 E N 0.016 120.300 120.200 0.140 0.000 2.489 400 E HA 0.059 4.410 4.350 0.002 0.000 0.193 400 E C 1.388 178.094 176.600 0.177 0.000 1.057 400 E CA 0.742 57.213 56.400 0.119 0.000 0.866 400 E CB 0.302 30.030 29.700 0.047 0.000 0.916 400 E HN 0.458 nan 8.360 nan 0.000 0.500 401 G N 0.518 109.468 108.800 0.250 0.000 2.142 401 G HA2 -0.231 3.730 3.960 0.002 0.000 0.225 401 G HA3 -0.231 3.730 3.960 0.002 0.000 0.225 401 G C 0.026 175.175 174.900 0.415 0.000 1.015 401 G CA 0.280 45.548 45.100 0.279 0.000 0.716 401 G HN 0.147 nan 8.290 nan 0.000 0.508 402 V N -0.196 119.955 119.914 0.395 0.000 2.925 402 V HA 0.793 4.914 4.120 0.002 0.000 0.311 402 V C -1.036 175.206 176.094 0.246 0.000 1.104 402 V CA -0.680 61.809 62.300 0.316 0.000 0.954 402 V CB 2.269 34.191 31.823 0.165 0.000 1.022 402 V HN 0.296 nan 8.190 nan 0.000 0.427 403 D N 2.381 122.931 120.400 0.250 0.000 2.964 403 D HA 0.641 5.282 4.640 0.002 0.000 0.234 403 D C -0.713 175.711 176.300 0.207 0.000 1.223 403 D CA -0.260 53.823 54.000 0.139 0.000 0.889 403 D CB 1.883 42.714 40.800 0.052 0.000 1.609 403 D HN 0.615 nan 8.370 nan 0.000 0.523 404 I N -0.786 119.831 120.570 0.079 0.000 3.436 404 I HA 0.951 5.122 4.170 0.002 0.000 0.300 404 I C 0.110 176.081 176.117 -0.245 0.000 1.131 404 I CA -1.160 60.153 61.300 0.022 0.000 1.001 404 I CB 1.930 39.909 38.000 -0.036 0.000 1.305 404 I HN 0.365 nan 8.210 nan 0.000 0.494 405 G N -0.484 107.845 108.800 -0.785 0.000 2.454 405 G HA2 0.577 4.538 3.960 0.002 0.000 0.329 405 G HA3 0.577 4.538 3.960 0.002 0.000 0.329 405 G C 0.086 174.391 174.900 -0.992 0.000 1.177 405 G CA -0.325 43.854 45.100 -1.535 0.000 0.951 405 G HN 1.467 nan 8.290 nan 0.000 0.485 406 G N 0.950 109.328 108.800 -0.703 0.000 2.591 406 G HA2 -0.322 3.639 3.960 0.002 0.000 0.298 406 G HA3 -0.322 3.639 3.960 0.002 0.000 0.298 406 G C 0.838 175.516 174.900 -0.370 0.000 1.195 406 G CA 0.574 45.403 45.100 -0.451 0.000 0.989 406 G HN 0.859 nan 8.290 nan 0.000 0.551 407 R N 1.512 121.842 120.500 -0.283 0.000 2.552 407 R HA 0.470 4.811 4.340 0.002 0.000 0.314 407 R C 1.020 177.235 176.300 -0.143 0.000 1.041 407 R CA 0.693 56.667 56.100 -0.209 0.000 1.076 407 R CB 0.403 30.596 30.300 -0.178 0.000 1.290 407 R HN 1.933 nan 8.270 nan 0.000 0.563 408 G N 0.689 109.390 108.800 -0.164 0.000 2.678 408 G HA2 -0.154 3.807 3.960 0.002 0.000 0.175 408 G HA3 -0.154 3.807 3.960 0.002 0.000 0.175 408 G C -0.557 174.265 174.900 -0.128 0.000 1.078 408 G CA -0.748 44.320 45.100 -0.053 0.000 0.864 408 G HN 0.127 nan 8.290 nan 0.000 0.521 409 S N -0.897 114.628 115.700 -0.293 0.000 2.513 409 S HA 0.865 5.336 4.470 0.002 0.000 0.299 409 S C 0.157 174.508 174.600 -0.416 0.000 1.087 409 S CA -0.177 57.823 58.200 -0.334 0.000 1.012 409 S CB 2.703 65.859 63.200 -0.073 0.000 1.044 409 S HN 1.753 nan 8.310 nan 0.000 0.485 410 V N 0.924 120.472 119.914 -0.609 0.000 2.962 410 V HA 0.822 4.943 4.120 0.002 0.000 0.313 410 V C -1.763 174.130 176.094 -0.335 0.000 1.099 410 V CA -0.785 61.298 62.300 -0.362 0.000 0.971 410 V CB 1.619 33.057 31.823 -0.641 0.000 1.028 410 V HN 0.776 nan 8.190 nan 0.000 0.430 411 F N 4.066 124.047 119.950 0.053 0.000 2.518 411 F HA 0.705 5.233 4.527 0.001 0.000 0.323 411 F C -0.401 175.406 175.800 0.012 0.000 1.129 411 F CA -0.873 57.118 58.000 -0.016 0.000 0.920 411 F CB 2.137 41.043 39.000 -0.156 0.000 1.160 411 F HN 0.351 nan 8.300 nan 0.000 0.440 412 L N 2.344 123.710 121.223 0.238 0.000 2.344 412 L HA 0.582 4.923 4.340 0.002 0.000 0.272 412 L C 0.222 177.251 176.870 0.265 0.000 1.035 412 L CA -0.315 54.628 54.840 0.170 0.000 0.807 412 L CB 1.602 43.763 42.059 0.169 0.000 1.237 412 L HN 0.701 nan 8.230 nan 0.000 0.442 413 S N 0.309 116.293 115.700 0.473 0.000 2.751 413 S HA 0.675 5.146 4.470 0.002 0.000 0.310 413 S C 0.791 175.507 174.600 0.193 0.000 1.128 413 S CA 0.042 58.389 58.200 0.245 0.000 0.931 413 S CB 1.603 64.861 63.200 0.097 0.000 1.177 413 S HN 0.645 nan 8.310 nan 0.000 0.530 414 A N 0.088 122.947 122.820 0.064 0.000 2.015 414 A HA 0.027 4.348 4.320 0.002 0.000 0.219 414 A C 1.976 179.590 177.584 0.051 0.000 1.163 414 A CA 1.144 53.209 52.037 0.048 0.000 0.646 414 A CB -0.790 18.197 19.000 -0.022 0.000 0.806 414 A HN 0.830 nan 8.150 nan 0.000 0.448 415 Q N -0.955 118.839 119.800 -0.009 0.000 2.319 415 Q HA 0.074 4.415 4.340 0.002 0.000 0.202 415 Q C -0.520 175.452 176.000 -0.048 0.000 0.896 415 Q CA -0.196 55.591 55.803 -0.026 0.000 0.942 415 Q CB 0.195 28.885 28.738 -0.081 0.000 1.083 415 Q HN 0.814 nan 8.270 nan 0.000 0.510 416 H N 0.762 119.900 119.070 0.114 0.000 2.629 416 H HA 0.134 4.691 4.556 0.002 0.000 0.357 416 H C -0.008 175.499 175.328 0.298 0.000 1.121 416 H CA 0.245 56.444 56.048 0.253 0.000 1.406 416 H CB 0.772 30.662 29.762 0.213 0.000 1.456 416 H HN -0.048 nan 8.280 nan 0.000 0.579 417 E N 1.197 121.704 120.200 0.511 0.000 2.359 417 E HA 0.238 4.589 4.350 0.002 0.000 0.266 417 E C 0.826 177.550 176.600 0.207 0.000 0.920 417 E CA -0.853 55.668 56.400 0.202 0.000 0.788 417 E CB 1.675 31.378 29.700 0.004 0.000 1.279 417 E HN 0.570 nan 8.360 nan 0.000 0.438 418 R N 0.752 121.317 120.500 0.108 0.000 2.134 418 R HA -0.242 4.099 4.340 0.002 0.000 0.248 418 R C 1.882 178.324 176.300 0.236 0.000 1.143 418 R CA 2.060 58.240 56.100 0.133 0.000 0.957 418 R CB -0.044 30.173 30.300 -0.139 0.000 0.867 418 R HN 0.628 nan 8.270 nan 0.000 0.441 419 E N -0.327 119.911 120.200 0.063 0.000 2.130 419 E HA -0.238 4.113 4.350 0.002 0.000 0.196 419 E C 1.703 178.384 176.600 0.135 0.000 0.998 419 E CA 1.358 57.782 56.400 0.040 0.000 0.806 419 E CB 0.035 29.654 29.700 -0.135 0.000 0.738 419 E HN 0.506 nan 8.360 nan 0.000 0.459 420 H N -0.904 118.369 119.070 0.340 0.000 2.428 420 H HA -0.035 4.522 4.556 0.002 0.000 0.296 420 H C 2.239 177.902 175.328 0.558 0.000 1.062 420 H CA 1.037 57.354 56.048 0.449 0.000 1.350 420 H CB 0.008 30.031 29.762 0.434 0.000 1.403 420 H HN 0.110 nan 8.280 nan 0.000 0.533 421 V N 1.149 121.399 119.914 0.559 0.000 2.488 421 V HA -0.163 3.958 4.120 0.002 0.000 0.246 421 V C 2.049 178.291 176.094 0.246 0.000 1.046 421 V CA 1.450 63.984 62.300 0.390 0.000 1.053 421 V CB -0.251 31.810 31.823 0.397 0.000 0.679 421 V HN 0.384 nan 8.190 nan 0.000 0.458 422 E N -0.445 119.944 120.200 0.314 0.000 2.110 422 E HA -0.271 4.080 4.350 0.002 0.000 0.193 422 E C 2.196 178.934 176.600 0.231 0.000 0.988 422 E CA 1.480 58.014 56.400 0.222 0.000 0.804 422 E CB -0.263 29.581 29.700 0.240 0.000 0.745 422 E HN 0.667 nan 8.360 nan 0.000 0.458 423 H N 0.771 119.968 119.070 0.212 0.000 2.387 423 H HA -0.109 4.448 4.556 0.002 0.000 0.299 423 H C 1.932 177.386 175.328 0.209 0.000 1.090 423 H CA 1.212 57.390 56.048 0.217 0.000 1.332 423 H CB -0.173 29.758 29.762 0.282 0.000 1.386 423 H HN 0.122 nan 8.280 nan 0.000 0.516 424 L N -0.244 121.063 121.223 0.140 0.000 2.046 424 L HA -0.105 4.236 4.340 0.002 0.000 0.208 424 L C 2.303 179.204 176.870 0.052 0.000 1.077 424 L CA 1.323 56.172 54.840 0.014 0.000 0.747 424 L CB -0.756 41.203 42.059 -0.166 0.000 0.896 424 L HN 0.197 nan 8.230 nan 0.000 0.432 425 V N -0.859 119.069 119.914 0.023 0.000 2.358 425 V HA -0.269 3.852 4.120 0.002 0.000 0.246 425 V C 2.470 178.573 176.094 0.015 0.000 1.047 425 V CA 2.136 64.423 62.300 -0.022 0.000 1.035 425 V CB -0.951 30.805 31.823 -0.113 0.000 0.658 425 V HN 0.528 nan 8.190 nan 0.000 0.452 426 T N -0.510 114.063 114.554 0.031 0.000 2.684 426 T HA -0.219 4.132 4.350 0.002 0.000 0.267 426 T C 1.967 176.674 174.700 0.013 0.000 1.036 426 T CA 2.243 64.369 62.100 0.042 0.000 1.148 426 T CB -0.384 68.548 68.868 0.106 0.000 0.863 426 T HN 0.509 nan 8.240 nan 0.000 0.436 427 T N 1.276 115.794 114.554 -0.059 0.000 2.821 427 T HA 0.015 4.366 4.350 0.002 0.000 0.267 427 T C 1.561 176.191 174.700 -0.116 0.000 1.046 427 T CA 0.757 62.788 62.100 -0.114 0.000 1.139 427 T CB -0.435 68.287 68.868 -0.244 0.000 0.871 427 T HN 0.234 nan 8.240 nan 0.000 0.454 428 F N 1.890 121.790 119.950 -0.083 0.000 2.171 428 F HA -0.086 4.441 4.527 0.002 0.000 0.300 428 F C 2.354 178.101 175.800 -0.088 0.000 1.090 428 F CA 0.980 58.931 58.000 -0.082 0.000 1.293 428 F CB -0.354 38.576 39.000 -0.118 0.000 1.013 428 F HN 0.127 nan 8.300 nan 0.000 0.486 429 D N 0.096 120.553 120.400 0.094 0.000 2.104 429 D HA -0.233 4.408 4.640 0.002 0.000 0.194 429 D C 2.374 178.689 176.300 0.026 0.000 0.994 429 D CA 1.208 55.232 54.000 0.040 0.000 0.830 429 D CB -0.118 40.693 40.800 0.018 0.000 0.959 429 D HN 0.054 nan 8.370 nan 0.000 0.452 430 R N 0.276 120.784 120.500 0.015 0.000 2.092 430 R HA -0.038 4.303 4.340 0.002 0.000 0.231 430 R C 2.339 178.636 176.300 -0.006 0.000 1.119 430 R CA 1.016 57.122 56.100 0.009 0.000 0.970 430 R CB -0.803 29.503 30.300 0.010 0.000 0.864 430 R HN 0.089 nan 8.270 nan 0.000 0.440 431 V N 0.668 120.559 119.914 -0.040 0.000 2.427 431 V HA -0.200 3.921 4.120 0.002 0.000 0.248 431 V C 2.234 178.312 176.094 -0.026 0.000 1.051 431 V CA 1.758 64.022 62.300 -0.060 0.000 1.048 431 V CB -0.380 31.334 31.823 -0.182 0.000 0.666 431 V HN 0.305 nan 8.190 nan 0.000 0.456 432 L N -0.379 120.836 121.223 -0.013 0.000 2.083 432 L HA -0.187 4.154 4.340 0.002 0.000 0.209 432 L C 2.317 179.169 176.870 -0.030 0.000 1.083 432 L CA 1.505 56.301 54.840 -0.072 0.000 0.752 432 L CB -0.705 41.289 42.059 -0.108 0.000 0.899 432 L HN 0.328 nan 8.230 nan 0.000 0.433 433 D N -0.084 120.319 120.400 0.005 0.000 2.144 433 D HA -0.137 4.505 4.640 0.002 0.000 0.199 433 D C 2.365 178.685 176.300 0.033 0.000 0.984 433 D CA 1.034 55.053 54.000 0.031 0.000 0.834 433 D CB -0.060 40.760 40.800 0.033 0.000 0.955 433 D HN 0.281 nan 8.370 nan 0.000 0.465 434 R N 0.139 120.652 120.500 0.021 0.000 2.090 434 R HA 0.040 4.381 4.340 0.002 0.000 0.228 434 R C 2.566 178.882 176.300 0.027 0.000 1.110 434 R CA 0.376 56.492 56.100 0.027 0.000 0.973 434 R CB -0.377 29.938 30.300 0.025 0.000 0.869 434 R HN 0.234 nan 8.270 nan 0.000 0.440 435 L N 0.617 121.847 121.223 0.012 0.000 2.012 435 L HA -0.210 4.131 4.340 0.002 0.000 0.210 435 L C 2.763 179.639 176.870 0.011 0.000 1.073 435 L CA 1.546 56.392 54.840 0.008 0.000 0.748 435 L CB -0.767 41.288 42.059 -0.008 0.000 0.891 435 L HN 0.238 nan 8.230 nan 0.000 0.431 436 A N -0.167 122.668 122.820 0.025 0.000 1.940 436 A HA -0.240 4.081 4.320 0.002 0.000 0.219 436 A C 1.880 179.529 177.584 0.109 0.000 1.176 436 A CA 2.006 54.100 52.037 0.096 0.000 0.631 436 A CB -0.563 18.543 19.000 0.177 0.000 0.814 436 A HN 0.394 nan 8.150 nan 0.000 0.446 437 D N 0.078 120.525 120.400 0.078 0.000 2.149 437 D HA -0.137 4.504 4.640 0.002 0.000 0.198 437 D C 1.369 177.707 176.300 0.064 0.000 0.990 437 D CA 1.439 55.481 54.000 0.069 0.000 0.839 437 D CB -0.322 40.510 40.800 0.054 0.000 0.948 437 D HN 0.685 nan 8.370 nan 0.000 0.460 438 E N -0.158 120.074 120.200 0.053 0.000 2.437 438 E HA 0.080 4.431 4.350 0.002 0.000 0.189 438 E C -0.233 176.394 176.600 0.046 0.000 1.054 438 E CA -0.251 56.177 56.400 0.047 0.000 0.874 438 E CB -0.061 29.663 29.700 0.039 0.000 1.011 438 E HN 0.143 nan 8.360 nan 0.000 0.474 439 N N 0.176 118.913 118.700 0.062 0.000 2.725 439 N HA -0.197 4.544 4.740 0.002 0.000 0.249 439 N C 0.185 175.698 175.510 0.004 0.000 1.103 439 N CA 0.270 53.358 53.050 0.064 0.000 0.707 439 N CB -0.916 37.616 38.487 0.076 0.000 1.043 439 N HN 0.221 nan 8.380 nan 0.000 0.553 440 L N -0.761 120.448 121.223 -0.024 0.000 2.607 440 L HA 0.209 4.550 4.340 0.002 0.000 0.228 440 L C 0.309 177.123 176.870 -0.094 0.000 1.123 440 L CA 0.192 55.010 54.840 -0.036 0.000 0.890 440 L CB 0.121 42.179 42.059 -0.002 0.000 1.103 440 L HN 0.177 nan 8.230 nan 0.000 0.468 441 L N 0.087 121.171 121.223 -0.232 0.000 2.264 441 L HA 0.279 4.620 4.340 0.002 0.000 0.289 441 L C -0.055 176.375 176.870 -0.734 0.000 1.044 441 L CA -0.104 54.455 54.840 -0.469 0.000 0.807 441 L CB 1.405 43.025 42.059 -0.733 0.000 1.192 441 L HN -0.015 nan 8.230 nan 0.000 0.425 442 S N 2.859 118.293 115.700 -0.443 0.000 2.422 442 S HA 0.242 4.713 4.470 0.002 0.000 0.298 442 S C 0.492 174.947 174.600 -0.241 0.000 1.118 442 S CA -0.648 57.399 58.200 -0.256 0.000 1.083 442 S CB 0.681 63.824 63.200 -0.096 0.000 0.971 442 S HN 0.590 nan 8.310 nan 0.000 0.478 443 W N 1.452 122.781 121.300 0.048 0.000 3.256 443 W HA 0.043 4.704 4.660 0.002 0.000 0.269 443 W C 0.946 177.479 176.519 0.023 0.000 1.310 443 W CA -0.477 56.894 57.345 0.043 0.000 1.673 443 W CB -0.066 29.412 29.460 0.030 0.000 1.115 443 W HN 0.611 nan 8.180 nan 0.000 0.686 444 Q N 0.550 120.486 119.800 0.228 0.000 2.785 444 Q HA 0.200 4.541 4.340 0.002 0.000 0.311 444 Q C 1.017 177.056 176.000 0.065 0.000 1.199 444 Q CA 0.979 56.856 55.803 0.122 0.000 1.204 444 Q CB -0.649 28.139 28.738 0.084 0.000 2.328 444 Q HN 0.140 nan 8.270 nan 0.000 0.624 445 G N -1.926 106.889 108.800 0.025 0.000 2.976 445 G HA2 0.598 4.559 3.960 0.002 0.000 0.276 445 G HA3 0.598 4.559 3.960 0.002 0.000 0.276 445 G C -1.116 173.771 174.900 -0.022 0.000 1.207 445 G CA -0.057 45.037 45.100 -0.010 0.000 0.803 445 G HN 0.438 nan 8.290 nan 0.000 0.572 446 T N 0.000 114.534 114.554 -0.034 0.000 3.816 446 T HA 0.000 4.351 4.350 0.002 0.000 0.228 446 T CA 0.000 62.080 62.100 -0.034 0.000 1.349 446 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 446 T HN 0.000 nan 8.240 nan 0.000 0.658