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 1pho_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK LDVYGKVKAM HYMSDNXXXX XASKDGDQSY IRFGFKGETQ DATA SEQUENCE INDQLTGYGR WEAEFAGNKA ESDTXXAQQK TRLAFAGLKY KDLGSFDYGR DATA SEQUENCE NLGALYDVEA WTDMFPEFGG SSAQTDNFMT KRASGLATYR NTDFFGVIDG DATA SEQUENCE LNLTLQYQGK NENRDVKKQN GDGFGTSLTY DFSDFAISGA YTNSDRTNEQ DATA SEQUENCE NLQSRGTGKR AEAWATGLKY DANNIYLATF YSETRKMTPI TXXXXXXGGF DATA SEQUENCE ANKTQNFEAV AQYQFDFGLR PSLGYVLSKG KDIEGIGDED LVNYIDVGAT DATA SEQUENCE YYFNKNMSAF VDYKINQLDS DNKLNINNDD IVAVGMTYQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.685 177.584 0.168 0.000 1.274 1 A CA 0.000 52.143 52.037 0.177 0.000 0.836 1 A CB 0.000 19.166 19.000 0.277 0.000 0.831 2 E N 2.591 122.867 120.200 0.127 0.000 1.855 2 E HA 0.103 4.455 4.350 0.002 0.000 0.259 2 E C 0.982 177.667 176.600 0.142 0.000 1.229 2 E CA 0.292 56.766 56.400 0.123 0.000 1.042 2 E CB -0.332 29.420 29.700 0.086 0.000 1.079 2 E HN 0.639 nan 8.360 nan 0.000 0.434 3 I N 1.634 122.305 120.570 0.169 0.000 3.564 3 I HA 0.106 4.277 4.170 0.002 0.000 0.294 3 I C -0.270 175.986 176.117 0.232 0.000 1.289 3 I CA 0.059 61.462 61.300 0.172 0.000 1.325 3 I CB 0.004 38.101 38.000 0.162 0.000 1.039 3 I HN 0.237 nan 8.210 nan 0.000 0.474 4 Y N 1.910 122.241 120.300 0.052 0.000 2.323 4 Y HA 0.485 5.037 4.550 0.002 0.000 0.322 4 Y C -1.450 174.470 175.900 0.033 0.000 1.133 4 Y CA -1.788 56.333 58.100 0.036 0.000 1.093 4 Y CB 1.092 39.567 38.460 0.026 0.000 1.203 4 Y HN 0.075 nan 8.280 nan 0.000 0.427 5 N N 5.713 124.257 118.700 -0.262 0.000 2.725 5 N HA 0.220 4.961 4.740 0.002 0.000 0.248 5 N C -1.854 173.459 175.510 -0.329 0.000 1.402 5 N CA -0.201 52.713 53.050 -0.227 0.000 0.766 5 N CB 0.650 39.087 38.487 -0.084 0.000 1.223 5 N HN 0.779 nan 8.380 nan 0.000 0.515 6 K N 1.165 121.233 120.400 -0.552 0.000 2.523 6 K HA 0.297 4.619 4.320 0.002 0.000 0.257 6 K C -1.031 175.393 176.600 -0.293 0.000 0.932 6 K CA -0.225 55.805 56.287 -0.430 0.000 0.812 6 K CB 1.120 33.278 32.500 -0.569 0.000 1.326 6 K HN 0.056 nan 8.250 nan 0.000 0.433 7 D N 2.326 122.641 120.400 -0.141 0.000 2.702 7 D HA -0.171 4.470 4.640 0.002 0.000 0.233 7 D C 0.412 176.686 176.300 -0.044 0.000 1.164 7 D CA 2.283 56.244 54.000 -0.065 0.000 0.638 7 D CB -1.014 39.769 40.800 -0.029 0.000 1.041 7 D HN 1.046 nan 8.370 nan 0.000 0.422 8 G N -0.024 108.744 108.800 -0.052 0.000 2.272 8 G HA2 -0.333 3.628 3.960 0.002 0.000 0.280 8 G HA3 -0.333 3.628 3.960 0.002 0.000 0.280 8 G C -0.118 174.779 174.900 -0.006 0.000 1.067 8 G CA 0.176 45.263 45.100 -0.022 0.000 0.902 8 G HN 0.655 nan 8.290 nan 0.000 0.500 9 N N -0.592 118.085 118.700 -0.039 0.000 2.425 9 N HA 0.507 5.248 4.740 0.002 0.000 0.289 9 N C -0.865 174.651 175.510 0.009 0.000 1.074 9 N CA -0.822 52.242 53.050 0.023 0.000 0.905 9 N CB 1.048 39.594 38.487 0.098 0.000 1.586 9 N HN 0.216 nan 8.380 nan 0.000 0.490 10 K N 3.185 123.631 120.400 0.077 0.000 2.521 10 K HA 0.360 4.682 4.320 0.002 0.000 0.248 10 K C -1.002 175.693 176.600 0.158 0.000 0.978 10 K CA -0.642 55.700 56.287 0.092 0.000 0.947 10 K CB 1.656 34.194 32.500 0.064 0.000 1.165 10 K HN 0.317 nan 8.250 nan 0.000 0.445 11 L N 2.592 123.951 121.223 0.227 0.000 2.312 11 L HA 0.318 4.659 4.340 0.002 0.000 0.281 11 L C -0.589 176.392 176.870 0.185 0.000 1.070 11 L CA 0.209 55.169 54.840 0.200 0.000 0.805 11 L CB 1.094 43.257 42.059 0.174 0.000 1.174 11 L HN 0.729 nan 8.230 nan 0.000 0.434 12 D N 3.996 124.506 120.400 0.183 0.000 2.476 12 D HA 0.198 4.839 4.640 0.002 0.000 0.251 12 D C -1.190 175.219 176.300 0.181 0.000 1.291 12 D CA -0.271 53.838 54.000 0.181 0.000 0.939 12 D CB 2.153 43.059 40.800 0.176 0.000 1.221 12 D HN 0.123 nan 8.370 nan 0.000 0.567 13 V N 5.604 125.613 119.914 0.158 0.000 2.383 13 V HA 0.331 4.453 4.120 0.002 0.000 0.275 13 V C -0.429 175.705 176.094 0.067 0.000 1.036 13 V CA -0.230 62.117 62.300 0.077 0.000 0.889 13 V CB 0.459 32.410 31.823 0.213 0.000 0.985 13 V HN 0.403 nan 8.190 nan 0.000 0.459 14 Y N 2.967 123.124 120.300 -0.240 0.000 2.633 14 Y HA 1.019 5.571 4.550 0.003 0.000 0.339 14 Y C 0.046 175.536 175.900 -0.683 0.000 1.045 14 Y CA -1.206 56.584 58.100 -0.516 0.000 1.098 14 Y CB 2.065 40.313 38.460 -0.354 0.000 1.296 14 Y HN 0.780 nan 8.280 nan 0.000 0.494 15 G N 0.878 109.212 108.800 -0.778 0.000 2.387 15 G HA2 0.511 4.472 3.960 0.002 0.000 0.294 15 G HA3 0.511 4.472 3.960 0.002 0.000 0.294 15 G C -2.381 172.427 174.900 -0.152 0.000 1.509 15 G CA -1.215 43.703 45.100 -0.302 0.000 0.806 15 G HN 1.024 nan 8.290 nan 0.000 0.546 16 K N -0.726 119.749 120.400 0.126 0.000 2.553 16 K HA 0.662 4.984 4.320 0.002 0.000 0.250 16 K C -1.342 175.334 176.600 0.126 0.000 0.953 16 K CA -0.887 55.470 56.287 0.118 0.000 0.800 16 K CB 2.292 34.810 32.500 0.029 0.000 1.243 16 K HN 0.452 nan 8.250 nan 0.000 0.435 17 V N 3.671 123.680 119.914 0.159 0.000 2.368 17 V HA 0.217 4.339 4.120 0.002 0.000 0.266 17 V C -0.139 175.940 176.094 -0.026 0.000 1.045 17 V CA -0.365 61.981 62.300 0.078 0.000 0.899 17 V CB 0.764 32.680 31.823 0.155 0.000 1.006 17 V HN 0.758 nan 8.190 nan 0.000 0.470 18 K N 4.722 124.968 120.400 -0.256 0.000 2.291 18 K HA 0.549 4.871 4.320 0.002 0.000 0.242 18 K C 0.329 176.846 176.600 -0.139 0.000 1.098 18 K CA -0.360 55.770 56.287 -0.262 0.000 1.036 18 K CB 0.407 32.511 32.500 -0.660 0.000 1.655 18 K HN 0.799 nan 8.250 nan 0.000 0.432 19 A N 4.197 127.011 122.820 -0.010 0.000 2.492 19 A HA 0.281 4.602 4.320 0.002 0.000 0.254 19 A C -0.259 177.358 177.584 0.054 0.000 1.091 19 A CA 0.195 52.244 52.037 0.019 0.000 0.768 19 A CB 0.106 19.124 19.000 0.029 0.000 1.028 19 A HN 0.798 nan 8.150 nan 0.000 0.498 20 M N 2.984 122.623 119.600 0.065 0.000 2.307 20 M HA 0.257 4.739 4.480 0.002 0.000 0.279 20 M C -1.984 174.392 176.300 0.127 0.000 1.080 20 M CA -0.378 54.984 55.300 0.104 0.000 0.964 20 M CB 1.892 34.592 32.600 0.165 0.000 1.825 20 M HN 1.017 nan 8.290 nan 0.000 0.489 21 H N 2.855 121.945 119.070 0.034 0.000 2.495 21 H HA 0.601 5.159 4.556 0.002 0.000 0.348 21 H C -1.955 173.528 175.328 0.258 0.000 1.113 21 H CA -0.012 56.078 56.048 0.070 0.000 1.195 21 H CB 1.211 30.986 29.762 0.022 0.000 1.521 21 H HN 0.466 nan 8.280 nan 0.000 0.509 22 Y N 4.387 124.467 120.300 -0.367 0.000 2.341 22 Y HA 0.344 4.895 4.550 0.002 0.000 0.337 22 Y C -0.215 175.548 175.900 -0.228 0.000 1.014 22 Y CA -1.225 56.791 58.100 -0.140 0.000 1.111 22 Y CB 1.115 39.551 38.460 -0.039 0.000 1.194 22 Y HN 0.552 nan 8.280 nan 0.000 0.462 23 M N 3.678 123.340 119.600 0.102 0.000 2.311 23 M HA 0.707 5.189 4.480 0.002 0.000 0.325 23 M C -0.526 175.802 176.300 0.047 0.000 1.061 23 M CA -0.316 55.029 55.300 0.074 0.000 0.957 23 M CB 1.985 34.642 32.600 0.095 0.000 1.646 23 M HN 0.705 nan 8.290 nan 0.000 0.434 24 S N 0.530 116.254 115.700 0.039 0.000 2.631 24 S HA 0.382 4.853 4.470 0.002 0.000 0.267 24 S C -1.630 172.986 174.600 0.026 0.000 1.096 24 S CA -1.197 57.016 58.200 0.022 0.000 0.911 24 S CB 0.822 64.033 63.200 0.018 0.000 1.175 24 S HN 0.600 nan 8.310 nan 0.000 0.478 25 D N 0.535 120.945 120.400 0.017 0.000 2.564 25 D HA 0.537 5.178 4.640 0.002 0.000 0.273 25 D C -0.017 176.297 176.300 0.023 0.000 1.192 25 D CA -0.571 53.441 54.000 0.019 0.000 1.080 25 D CB 0.268 41.075 40.800 0.013 0.000 1.160 25 D HN 0.427 nan 8.370 nan 0.000 0.607 33 S N 1.740 117.471 115.700 0.050 0.000 2.506 33 S HA 0.379 4.851 4.470 0.002 0.000 0.245 33 S C -0.292 174.418 174.600 0.183 0.000 1.088 33 S CA -0.115 58.155 58.200 0.117 0.000 1.099 33 S CB -0.047 63.249 63.200 0.161 0.000 0.805 33 S HN 0.522 nan 8.310 nan 0.000 0.461 34 K N 1.405 121.875 120.400 0.117 0.000 1.497 34 K HA -0.235 4.086 4.320 0.002 0.000 0.694 34 K C -0.574 176.121 176.600 0.158 0.000 1.790 34 K CA 1.002 57.348 56.287 0.099 0.000 1.194 34 K CB -0.754 31.779 32.500 0.056 0.000 2.108 34 K HN 0.598 nan 8.250 nan 0.000 0.560 35 D N -1.420 119.028 120.400 0.080 0.000 2.859 35 D HA 0.640 5.282 4.640 0.002 0.000 0.223 35 D C 0.089 176.350 176.300 -0.066 0.000 1.218 35 D CA 0.640 54.672 54.000 0.054 0.000 0.850 35 D CB 1.909 42.740 40.800 0.052 0.000 1.656 35 D HN 0.931 nan 8.370 nan 0.000 0.484 36 G N 2.117 110.763 108.800 -0.256 0.000 2.342 36 G HA2 0.055 4.016 3.960 0.002 0.000 0.220 36 G HA3 0.055 4.016 3.960 0.002 0.000 0.220 36 G C -1.062 173.567 174.900 -0.451 0.000 1.243 36 G CA -0.436 44.455 45.100 -0.348 0.000 1.083 36 G HN 0.740 nan 8.290 nan 0.000 0.500 37 D N 1.041 121.367 120.400 -0.123 0.000 2.458 37 D HA 0.438 5.079 4.640 0.002 0.000 0.243 37 D C 0.646 176.850 176.300 -0.161 0.000 1.146 37 D CA 0.568 54.547 54.000 -0.035 0.000 0.877 37 D CB 0.496 41.340 40.800 0.072 0.000 1.176 37 D HN 0.387 nan 8.370 nan 0.000 0.461 38 Q N 1.925 121.605 119.800 -0.199 0.000 2.409 38 Q HA 0.156 4.497 4.340 0.002 0.000 0.345 38 Q C -0.535 175.465 176.000 -0.000 0.000 0.847 38 Q CA -0.425 55.263 55.803 -0.190 0.000 1.092 38 Q CB 0.202 28.651 28.738 -0.482 0.000 1.377 38 Q HN 0.422 nan 8.270 nan 0.000 0.399 39 S N 0.878 116.594 115.700 0.026 0.000 2.592 39 S HA 0.639 5.111 4.470 0.002 0.000 0.271 39 S C -0.146 174.519 174.600 0.108 0.000 1.326 39 S CA -0.333 57.883 58.200 0.026 0.000 1.024 39 S CB 0.422 63.625 63.200 0.005 0.000 0.921 39 S HN 0.396 nan 8.310 nan 0.000 0.527 40 Y N -1.275 119.063 120.300 0.063 0.000 2.689 40 Y HA 0.800 5.351 4.550 0.002 0.000 0.333 40 Y C -1.463 174.498 175.900 0.102 0.000 1.190 40 Y CA -1.799 56.346 58.100 0.074 0.000 1.063 40 Y CB 0.769 39.263 38.460 0.056 0.000 1.294 40 Y HN 0.440 nan 8.280 nan 0.000 0.466 41 I N 2.209 122.996 120.570 0.362 0.000 2.569 41 I HA 0.547 4.719 4.170 0.002 0.000 0.296 41 I C -0.360 176.013 176.117 0.428 0.000 1.028 41 I CA -1.175 60.292 61.300 0.279 0.000 1.082 41 I CB 1.839 39.957 38.000 0.197 0.000 1.264 41 I HN 0.727 nan 8.210 nan 0.000 0.429 42 R N 3.505 124.219 120.500 0.357 0.000 2.787 42 R HA 0.693 5.034 4.340 0.002 0.000 0.271 42 R C -1.699 174.803 176.300 0.336 0.000 0.993 42 R CA -0.783 55.505 56.100 0.312 0.000 0.993 42 R CB 2.808 33.262 30.300 0.257 0.000 1.155 42 R HN 0.465 nan 8.270 nan 0.000 0.486 43 F N -0.626 119.307 119.950 -0.027 0.000 2.622 43 F HA 0.548 5.076 4.527 0.002 0.000 0.318 43 F C -1.103 174.364 175.800 -0.555 0.000 1.135 43 F CA -0.410 57.500 58.000 -0.150 0.000 1.015 43 F CB 2.372 41.403 39.000 0.052 0.000 1.275 43 F HN 0.597 nan 8.300 nan 0.000 0.457 44 G N 4.640 112.534 108.800 -1.510 0.000 2.759 44 G HA2 0.536 4.497 3.960 0.002 0.000 0.297 44 G HA3 0.536 4.497 3.960 0.002 0.000 0.297 44 G C -1.845 172.235 174.900 -1.366 0.000 1.434 44 G CA -0.650 43.435 45.100 -1.692 0.000 0.980 44 G HN 0.698 nan 8.290 nan 0.000 0.531 45 F N 0.039 119.656 119.950 -0.555 0.000 2.452 45 F HA 0.940 5.468 4.527 0.002 0.000 0.353 45 F C -0.013 175.741 175.800 -0.077 0.000 1.089 45 F CA -1.722 56.112 58.000 -0.277 0.000 1.080 45 F CB 1.398 40.345 39.000 -0.089 0.000 1.399 45 F HN 0.601 nan 8.300 nan 0.000 0.492 46 K N -0.106 120.561 120.400 0.445 0.000 2.584 46 K HA 0.592 4.913 4.320 0.002 0.000 0.260 46 K C -1.079 175.713 176.600 0.321 0.000 0.949 46 K CA -0.829 55.684 56.287 0.377 0.000 0.888 46 K CB 1.174 33.816 32.500 0.236 0.000 1.330 46 K HN 1.099 nan 8.250 nan 0.000 0.432 47 G N 1.013 109.992 108.800 0.298 0.000 2.509 47 G HA2 0.547 4.508 3.960 0.002 0.000 0.328 47 G HA3 0.547 4.508 3.960 0.002 0.000 0.328 47 G C -1.283 173.746 174.900 0.215 0.000 1.194 47 G CA -0.578 44.643 45.100 0.203 0.000 0.967 47 G HN 0.686 nan 8.290 nan 0.000 0.488 48 E N 0.010 120.315 120.200 0.175 0.000 2.621 48 E HA 0.289 4.640 4.350 0.002 0.000 0.263 48 E C -0.860 175.822 176.600 0.137 0.000 1.033 48 E CA -0.507 56.007 56.400 0.190 0.000 0.778 48 E CB 1.048 30.840 29.700 0.153 0.000 1.426 48 E HN 0.364 nan 8.360 nan 0.000 0.394 49 T N 2.480 117.109 114.554 0.124 0.000 2.869 49 T HA 0.103 4.454 4.350 0.002 0.000 0.295 49 T C -0.230 174.520 174.700 0.084 0.000 0.987 49 T CA -0.116 62.036 62.100 0.087 0.000 1.109 49 T CB 1.092 70.001 68.868 0.068 0.000 0.932 49 T HN 0.463 nan 8.240 nan 0.000 0.518 50 Q N 5.295 125.132 119.800 0.061 0.000 2.421 50 Q HA 0.177 4.518 4.340 0.002 0.000 0.242 50 Q C 0.885 176.910 176.000 0.043 0.000 1.024 50 Q CA -0.729 55.105 55.803 0.052 0.000 0.891 50 Q CB 0.724 29.482 28.738 0.033 0.000 1.222 50 Q HN 0.670 nan 8.270 nan 0.000 0.483 51 I N 1.984 122.585 120.570 0.052 0.000 2.087 51 I HA -0.192 3.979 4.170 0.002 0.000 0.231 51 I C 1.149 177.288 176.117 0.037 0.000 1.058 51 I CA 1.336 62.665 61.300 0.048 0.000 1.328 51 I CB -1.333 36.705 38.000 0.063 0.000 1.079 51 I HN 0.556 nan 8.210 nan 0.000 0.397 52 N N 0.253 118.975 118.700 0.036 0.000 2.518 52 N HA 0.075 4.816 4.740 0.002 0.000 0.284 52 N C 0.167 175.672 175.510 -0.008 0.000 1.230 52 N CA -0.331 52.730 53.050 0.018 0.000 0.941 52 N CB 1.207 39.714 38.487 0.033 0.000 1.219 52 N HN 0.015 nan 8.380 nan 0.000 0.560 53 D N -0.868 119.520 120.400 -0.020 0.000 2.221 53 D HA -0.137 4.504 4.640 0.002 0.000 0.204 53 D C 1.076 177.328 176.300 -0.081 0.000 0.982 53 D CA 1.438 55.416 54.000 -0.036 0.000 0.857 53 D CB 0.162 40.945 40.800 -0.030 0.000 0.934 53 D HN 0.555 nan 8.370 nan 0.000 0.475 54 Q N -0.957 118.758 119.800 -0.141 0.000 2.396 54 Q HA 0.159 4.501 4.340 0.002 0.000 0.209 54 Q C -0.177 175.631 176.000 -0.321 0.000 0.906 54 Q CA -0.077 55.536 55.803 -0.317 0.000 0.927 54 Q CB 0.773 29.160 28.738 -0.586 0.000 1.069 54 Q HN 0.182 nan 8.270 nan 0.000 0.523 55 L N -0.493 120.663 121.223 -0.112 0.000 2.319 55 L HA 0.569 4.911 4.340 0.002 0.000 0.267 55 L C -0.878 176.034 176.870 0.070 0.000 1.011 55 L CA -0.001 54.860 54.840 0.036 0.000 0.818 55 L CB 2.496 44.655 42.059 0.168 0.000 1.316 55 L HN -0.264 nan 8.230 nan 0.000 0.432 56 T N 1.846 116.476 114.554 0.126 0.000 2.932 56 T HA 0.792 5.143 4.350 0.002 0.000 0.318 56 T C -0.867 173.943 174.700 0.182 0.000 1.265 56 T CA -0.263 61.927 62.100 0.150 0.000 1.036 56 T CB 1.748 70.716 68.868 0.166 0.000 1.209 56 T HN 0.952 nan 8.240 nan 0.000 0.484 57 G N 1.389 110.281 108.800 0.153 0.000 2.612 57 G HA2 0.784 4.746 3.960 0.002 0.000 0.298 57 G HA3 0.784 4.746 3.960 0.002 0.000 0.298 57 G C -1.982 172.990 174.900 0.121 0.000 1.336 57 G CA -0.750 44.366 45.100 0.027 0.000 0.953 57 G HN 0.720 nan 8.290 nan 0.000 0.482 58 Y N -1.556 118.820 120.300 0.126 0.000 2.638 58 Y HA 0.847 5.399 4.550 0.002 0.000 0.335 58 Y C -0.009 175.963 175.900 0.120 0.000 1.155 58 Y CA -1.505 56.670 58.100 0.126 0.000 1.046 58 Y CB 1.358 39.904 38.460 0.144 0.000 1.303 58 Y HN 0.943 nan 8.280 nan 0.000 0.460 59 G N 0.967 109.918 108.800 0.253 0.000 2.667 59 G HA2 0.656 4.617 3.960 0.002 0.000 0.298 59 G HA3 0.656 4.617 3.960 0.002 0.000 0.298 59 G C -2.235 172.683 174.900 0.031 0.000 1.377 59 G CA -1.299 43.865 45.100 0.108 0.000 0.964 59 G HN 0.790 nan 8.290 nan 0.000 0.493 60 R N 0.138 120.384 120.500 -0.423 0.000 2.673 60 R HA 0.607 4.948 4.340 0.002 0.000 0.281 60 R C -2.191 173.808 176.300 -0.502 0.000 0.991 60 R CA -0.929 54.897 56.100 -0.457 0.000 0.896 60 R CB 2.480 32.397 30.300 -0.638 0.000 1.201 60 R HN 0.538 nan 8.270 nan 0.000 0.457 61 W N 3.333 124.159 121.300 -0.790 0.000 3.097 61 W HA 0.365 5.026 4.660 0.002 0.000 0.335 61 W C -1.723 174.446 176.519 -0.583 0.000 1.114 61 W CA -0.522 56.377 57.345 -0.742 0.000 1.231 61 W CB 1.547 30.348 29.460 -1.099 0.000 1.388 61 W HN 0.555 nan 8.180 nan 0.000 0.485 62 E N 4.232 123.878 120.200 -0.923 0.000 2.265 62 E HA 0.645 4.997 4.350 0.002 0.000 0.262 62 E C -0.892 175.147 176.600 -0.936 0.000 0.889 62 E CA -0.390 55.508 56.400 -0.835 0.000 0.789 62 E CB 1.468 31.004 29.700 -0.273 0.000 1.221 62 E HN 0.534 nan 8.360 nan 0.000 0.414 63 A N 3.879 126.094 122.820 -1.008 0.000 2.452 63 A HA 0.767 5.088 4.320 0.002 0.000 0.285 63 A C -0.626 176.719 177.584 -0.399 0.000 1.209 63 A CA -0.459 51.158 52.037 -0.700 0.000 0.940 63 A CB 1.411 19.955 19.000 -0.761 0.000 1.440 63 A HN 0.639 nan 8.150 nan 0.000 0.480 64 E N -0.792 119.137 120.200 -0.451 0.000 2.481 64 E HA 0.431 4.783 4.350 0.002 0.000 0.301 64 E C -2.261 174.167 176.600 -0.286 0.000 0.948 64 E CA -0.244 56.053 56.400 -0.171 0.000 0.804 64 E CB 0.942 30.525 29.700 -0.194 0.000 1.265 64 E HN 0.414 nan 8.360 nan 0.000 0.406 65 F N 2.189 122.160 119.950 0.036 0.000 2.427 65 F HA 0.543 5.071 4.527 0.002 0.000 0.348 65 F C 0.769 176.613 175.800 0.073 0.000 1.125 65 F CA -0.577 57.452 58.000 0.047 0.000 0.989 65 F CB 1.719 40.748 39.000 0.048 0.000 1.165 65 F HN 0.515 nan 8.300 nan 0.000 0.442 66 A N 1.919 124.845 122.820 0.178 0.000 2.555 66 A HA 0.409 4.731 4.320 0.002 0.000 0.233 66 A C 1.280 178.948 177.584 0.141 0.000 1.060 66 A CA 0.621 52.742 52.037 0.140 0.000 0.759 66 A CB -0.071 18.977 19.000 0.079 0.000 0.995 66 A HN 1.052 nan 8.150 nan 0.000 0.506 67 G N 0.283 109.157 108.800 0.122 0.000 2.748 67 G HA2 -0.012 3.950 3.960 0.002 0.000 0.204 67 G HA3 -0.012 3.950 3.960 0.002 0.000 0.204 67 G C 0.848 175.781 174.900 0.057 0.000 1.095 67 G CA 0.662 45.814 45.100 0.087 0.000 0.775 67 G HN 0.810 nan 8.290 nan 0.000 0.531 68 N N 0.951 119.682 118.700 0.052 0.000 2.373 68 N HA 0.040 4.782 4.740 0.002 0.000 0.181 68 N C 0.534 176.059 175.510 0.025 0.000 1.082 68 N CA 0.067 53.135 53.050 0.030 0.000 0.885 68 N CB 0.125 38.617 38.487 0.008 0.000 0.977 68 N HN 0.154 nan 8.380 nan 0.000 0.462 69 K N 0.770 121.188 120.400 0.030 0.000 2.107 69 K HA 0.502 4.823 4.320 0.002 0.000 0.251 69 K C 0.237 176.851 176.600 0.023 0.000 1.012 69 K CA -0.571 55.731 56.287 0.024 0.000 0.920 69 K CB 0.771 33.286 32.500 0.026 0.000 1.033 69 K HN 0.092 nan 8.250 nan 0.000 0.478 70 A N 1.053 123.884 122.820 0.018 0.000 2.386 70 A HA 0.020 4.341 4.320 0.002 0.000 0.246 70 A C 0.746 178.341 177.584 0.018 0.000 1.089 70 A CA -0.076 51.970 52.037 0.016 0.000 0.790 70 A CB -0.013 18.995 19.000 0.013 0.000 1.042 70 A HN 0.781 nan 8.150 nan 0.000 0.497 71 E N 0.251 120.460 120.200 0.016 0.000 2.427 71 E HA -0.093 4.258 4.350 0.002 0.000 0.196 71 E C 1.882 178.493 176.600 0.018 0.000 1.028 71 E CA 0.897 57.307 56.400 0.018 0.000 0.864 71 E CB -0.019 29.689 29.700 0.013 0.000 0.813 71 E HN 0.816 nan 8.360 nan 0.000 0.514 72 S N 0.924 116.632 115.700 0.015 0.000 2.474 72 S HA -0.153 4.319 4.470 0.002 0.000 0.235 72 S C 1.088 175.697 174.600 0.016 0.000 0.997 72 S CA 0.741 58.950 58.200 0.014 0.000 0.949 72 S CB 0.026 63.233 63.200 0.011 0.000 0.766 72 S HN 0.044 nan 8.310 nan 0.000 0.517 73 D N 3.166 123.577 120.400 0.018 0.000 2.639 73 D HA 0.232 4.873 4.640 0.002 0.000 0.233 73 D C 0.656 176.971 176.300 0.025 0.000 1.161 73 D CA -0.084 53.928 54.000 0.019 0.000 1.003 73 D CB 0.138 40.949 40.800 0.017 0.000 1.034 73 D HN 0.501 nan 8.370 nan 0.000 0.514 78 Q N -0.180 119.635 119.800 0.025 0.000 2.360 78 Q HA 0.109 4.451 4.340 0.002 0.000 0.261 78 Q C 0.872 176.881 176.000 0.016 0.000 0.802 78 Q CA 0.647 56.474 55.803 0.040 0.000 0.983 78 Q CB 0.627 29.417 28.738 0.087 0.000 1.211 78 Q HN 0.917 nan 8.270 nan 0.000 0.523 79 Q N 1.220 121.003 119.800 -0.028 0.000 2.204 79 Q HA 0.547 4.889 4.340 0.002 0.000 0.254 79 Q C -1.258 174.615 176.000 -0.212 0.000 0.981 79 Q CA -0.799 54.871 55.803 -0.222 0.000 0.897 79 Q CB 1.153 29.612 28.738 -0.466 0.000 1.273 79 Q HN -0.233 nan 8.270 nan 0.000 0.464 80 K N -0.286 119.940 120.400 -0.289 0.000 2.557 80 K HA 0.461 4.782 4.320 0.002 0.000 0.261 80 K C -1.326 175.132 176.600 -0.237 0.000 0.932 80 K CA -0.589 55.580 56.287 -0.196 0.000 0.829 80 K CB 1.394 33.806 32.500 -0.146 0.000 1.358 80 K HN 0.558 nan 8.250 nan 0.000 0.430 81 T N 1.780 116.241 114.554 -0.155 0.000 2.922 81 T HA 0.390 4.742 4.350 0.002 0.000 0.285 81 T C 0.490 175.094 174.700 -0.161 0.000 1.005 81 T CA -0.704 61.299 62.100 -0.162 0.000 1.061 81 T CB 1.063 69.966 68.868 0.060 0.000 1.007 81 T HN 0.573 nan 8.240 nan 0.000 0.502 82 R N 0.548 120.926 120.500 -0.203 0.000 2.215 82 R HA 0.394 4.736 4.340 0.002 0.000 0.190 82 R C -0.128 176.109 176.300 -0.103 0.000 0.968 82 R CA 0.157 56.159 56.100 -0.162 0.000 1.122 82 R CB 0.374 30.566 30.300 -0.181 0.000 1.151 82 R HN 0.368 nan 8.270 nan 0.000 0.582 83 L N 0.891 122.052 121.223 -0.104 0.000 2.381 83 L HA 0.676 5.017 4.340 0.002 0.000 0.274 83 L C -1.207 175.684 176.870 0.036 0.000 0.988 83 L CA -0.975 53.883 54.840 0.029 0.000 0.824 83 L CB 2.156 44.276 42.059 0.102 0.000 1.263 83 L HN 0.066 nan 8.230 nan 0.000 0.410 84 A N 4.362 127.257 122.820 0.126 0.000 2.375 84 A HA 0.869 5.191 4.320 0.002 0.000 0.291 84 A C -0.984 176.671 177.584 0.119 0.000 1.160 84 A CA -0.338 51.753 52.037 0.090 0.000 0.747 84 A CB 0.680 19.769 19.000 0.148 0.000 1.170 84 A HN 0.639 nan 8.150 nan 0.000 0.458 85 F N -0.314 119.679 119.950 0.072 0.000 2.923 85 F HA 0.948 5.476 4.527 0.002 0.000 0.323 85 F C -0.370 175.491 175.800 0.101 0.000 1.189 85 F CA -0.945 57.090 58.000 0.057 0.000 0.930 85 F CB 1.163 40.177 39.000 0.024 0.000 1.414 85 F HN 1.210 nan 8.300 nan 0.000 0.496 86 A N 0.226 123.220 122.820 0.290 0.000 2.572 86 A HA 0.730 5.052 4.320 0.002 0.000 0.303 86 A C -0.878 176.698 177.584 -0.014 0.000 1.059 86 A CA 0.045 52.130 52.037 0.080 0.000 0.788 86 A CB 0.732 19.761 19.000 0.050 0.000 1.282 86 A HN 2.218 nan 8.150 nan 0.000 0.397 87 G N -0.071 108.469 108.800 -0.433 0.000 2.606 87 G HA2 0.683 4.644 3.960 0.002 0.000 0.300 87 G HA3 0.683 4.644 3.960 0.002 0.000 0.300 87 G C -1.755 172.735 174.900 -0.683 0.000 1.360 87 G CA -0.606 44.238 45.100 -0.427 0.000 0.783 87 G HN 0.996 nan 8.290 nan 0.000 0.484 88 L N -0.175 120.943 121.223 -0.175 0.000 2.341 88 L HA 0.739 5.081 4.340 0.002 0.000 0.267 88 L C -0.251 176.783 176.870 0.275 0.000 1.009 88 L CA -0.904 53.957 54.840 0.035 0.000 0.819 88 L CB 2.596 44.725 42.059 0.117 0.000 1.323 88 L HN 0.521 nan 8.230 nan 0.000 0.425 89 K N 1.558 122.156 120.400 0.330 0.000 2.545 89 K HA 0.360 4.681 4.320 0.002 0.000 0.252 89 K C -1.940 174.830 176.600 0.283 0.000 0.948 89 K CA -0.583 55.894 56.287 0.318 0.000 0.827 89 K CB 1.611 34.310 32.500 0.332 0.000 1.128 89 K HN 0.474 nan 8.250 nan 0.000 0.429 90 Y N 3.236 123.615 120.300 0.132 0.000 2.323 90 Y HA 0.208 4.760 4.550 0.002 0.000 0.331 90 Y C -0.003 175.950 175.900 0.089 0.000 1.092 90 Y CA -0.451 57.714 58.100 0.107 0.000 1.150 90 Y CB 1.146 39.673 38.460 0.111 0.000 1.200 90 Y HN 0.492 nan 8.280 nan 0.000 0.472 91 K N 5.181 125.462 120.400 -0.198 0.000 2.405 91 K HA -0.126 4.196 4.320 0.002 0.000 0.276 91 K C -0.246 176.381 176.600 0.045 0.000 1.099 91 K CA 1.194 57.410 56.287 -0.119 0.000 1.120 91 K CB -0.028 32.343 32.500 -0.215 0.000 0.877 91 K HN 1.016 nan 8.250 nan 0.000 0.472 92 D N 2.420 122.873 120.400 0.089 0.000 3.884 92 D HA -0.288 4.354 4.640 0.002 0.000 0.205 92 D C 1.061 177.471 176.300 0.183 0.000 1.191 92 D CA 2.010 56.086 54.000 0.125 0.000 2.350 92 D CB -1.047 39.843 40.800 0.149 0.000 1.204 92 D HN 0.490 nan 8.370 nan 0.000 0.432 93 L N 1.172 122.594 121.223 0.333 0.000 2.386 93 L HA 0.078 4.420 4.340 0.002 0.000 0.220 93 L C 1.786 178.782 176.870 0.210 0.000 1.115 93 L CA 2.370 57.412 54.840 0.337 0.000 0.780 93 L CB -1.219 41.045 42.059 0.342 0.000 0.902 93 L HN 0.673 nan 8.230 nan 0.000 0.442 94 G N -1.837 107.030 108.800 0.112 0.000 2.610 94 G HA2 -0.024 3.937 3.960 0.002 0.000 0.304 94 G HA3 -0.024 3.937 3.960 0.002 0.000 0.304 94 G C -0.439 174.495 174.900 0.057 0.000 1.309 94 G CA -0.385 44.685 45.100 -0.050 0.000 0.906 94 G HN 0.568 nan 8.290 nan 0.000 0.521 95 S N -1.073 114.594 115.700 -0.054 0.000 2.502 95 S HA 0.776 5.247 4.470 0.002 0.000 0.304 95 S C -0.964 173.751 174.600 0.192 0.000 1.097 95 S CA -0.512 57.765 58.200 0.128 0.000 1.045 95 S CB 2.156 65.446 63.200 0.150 0.000 1.019 95 S HN 1.701 nan 8.310 nan 0.000 0.481 96 F N 2.553 122.611 119.950 0.180 0.000 2.508 96 F HA 0.708 5.236 4.527 0.002 0.000 0.325 96 F C -0.951 174.953 175.800 0.174 0.000 1.090 96 F CA -0.392 57.721 58.000 0.190 0.000 0.945 96 F CB 1.709 40.833 39.000 0.206 0.000 1.156 96 F HN 0.935 nan 8.300 nan 0.000 0.463 97 D N 2.820 122.810 120.400 -0.683 0.000 2.615 97 D HA 0.350 4.991 4.640 0.002 0.000 0.267 97 D C -2.105 173.954 176.300 -0.402 0.000 1.236 97 D CA -0.548 53.246 54.000 -0.343 0.000 0.839 97 D CB 1.516 42.327 40.800 0.018 0.000 1.380 97 D HN 0.409 nan 8.370 nan 0.000 0.433 98 Y N -0.043 120.164 120.300 -0.156 0.000 2.581 98 Y HA 0.703 5.255 4.550 0.002 0.000 0.345 98 Y C 0.264 176.219 175.900 0.092 0.000 1.036 98 Y CA 0.743 58.817 58.100 -0.043 0.000 1.042 98 Y CB 2.039 40.520 38.460 0.035 0.000 1.289 98 Y HN 1.098 nan 8.280 nan 0.000 0.471 99 G N 2.845 111.198 108.800 -0.744 0.000 2.316 99 G HA2 -0.006 3.956 3.960 0.002 0.000 0.349 99 G HA3 -0.006 3.956 3.960 0.002 0.000 0.349 99 G C -1.706 173.060 174.900 -0.224 0.000 1.274 99 G CA -1.140 43.778 45.100 -0.303 0.000 1.018 99 G HN 0.750 nan 8.290 nan 0.000 0.486 100 R N 0.955 121.434 120.500 -0.035 0.000 2.351 100 R HA 0.550 4.892 4.340 0.002 0.000 0.318 100 R C 0.250 176.574 176.300 0.039 0.000 1.055 100 R CA 0.248 56.335 56.100 -0.023 0.000 0.968 100 R CB 0.013 30.321 30.300 0.013 0.000 0.974 100 R HN 0.669 nan 8.270 nan 0.000 0.439 101 N N 2.792 121.450 118.700 -0.070 0.000 3.522 101 N HA 0.367 5.108 4.740 0.002 0.000 0.328 101 N C -1.632 173.783 175.510 -0.159 0.000 1.623 101 N CA -0.603 52.374 53.050 -0.122 0.000 0.812 101 N CB 0.889 39.211 38.487 -0.277 0.000 2.008 101 N HN 0.322 nan 8.380 nan 0.000 0.601 102 L N 1.585 122.693 121.223 -0.190 0.000 2.265 102 L HA 0.487 4.828 4.340 0.002 0.000 0.289 102 L C 1.406 178.198 176.870 -0.129 0.000 1.033 102 L CA -0.837 53.896 54.840 -0.178 0.000 0.814 102 L CB 1.090 43.058 42.059 -0.152 0.000 1.203 102 L HN 0.605 nan 8.230 nan 0.000 0.423 103 G N 1.733 110.466 108.800 -0.111 0.000 2.680 103 G HA2 0.166 4.127 3.960 0.002 0.000 0.274 103 G HA3 0.166 4.127 3.960 0.002 0.000 0.274 103 G C 0.946 175.805 174.900 -0.069 0.000 1.292 103 G CA 0.334 45.384 45.100 -0.084 0.000 1.007 103 G HN 0.812 nan 8.290 nan 0.000 0.578 104 A N -0.813 121.952 122.820 -0.092 0.000 1.975 104 A HA 0.161 4.482 4.320 0.002 0.000 0.215 104 A C 2.336 179.839 177.584 -0.136 0.000 1.170 104 A CA 0.977 52.948 52.037 -0.110 0.000 0.656 104 A CB -0.322 18.600 19.000 -0.131 0.000 0.821 104 A HN 0.474 nan 8.150 nan 0.000 0.449 105 L N -1.801 119.341 121.223 -0.135 0.000 2.265 105 L HA -0.107 4.234 4.340 0.002 0.000 0.215 105 L C 2.132 178.860 176.870 -0.237 0.000 1.117 105 L CA 1.168 55.897 54.840 -0.186 0.000 0.782 105 L CB -0.357 41.604 42.059 -0.163 0.000 0.914 105 L HN 0.579 nan 8.230 nan 0.000 0.441 106 Y N -0.294 119.845 120.300 -0.268 0.000 2.583 106 Y HA -0.139 4.413 4.550 0.003 0.000 0.293 106 Y C 1.818 177.527 175.900 -0.318 0.000 1.157 106 Y CA 0.651 58.581 58.100 -0.283 0.000 1.315 106 Y CB -0.198 38.138 38.460 -0.206 0.000 1.021 106 Y HN 0.260 nan 8.280 nan 0.000 0.536 107 D N -0.931 119.276 120.400 -0.322 0.000 2.350 107 D HA -0.123 4.519 4.640 0.002 0.000 0.216 107 D C 1.927 177.748 176.300 -0.799 0.000 0.968 107 D CA 0.969 54.709 54.000 -0.434 0.000 0.894 107 D CB 0.226 40.841 40.800 -0.308 0.000 0.909 107 D HN 0.310 nan 8.370 nan 0.000 0.520 108 V N 0.329 119.748 119.914 -0.825 0.000 2.602 108 V HA -0.043 4.079 4.120 0.002 0.000 0.235 108 V C 1.894 177.345 176.094 -1.070 0.000 1.087 108 V CA 0.512 62.205 62.300 -1.012 0.000 1.117 108 V CB -0.436 30.943 31.823 -0.740 0.000 0.820 108 V HN 0.003 nan 8.190 nan 0.000 0.490 109 E N 1.285 120.783 120.200 -1.171 0.000 2.463 109 E HA -0.111 4.241 4.350 0.002 0.000 0.201 109 E C 2.015 178.131 176.600 -0.808 0.000 1.045 109 E CA 1.021 56.662 56.400 -1.265 0.000 0.872 109 E CB -0.242 28.925 29.700 -0.888 0.000 0.797 109 E HN 0.594 nan 8.360 nan 0.000 0.538 110 A N 0.750 123.023 122.820 -0.913 0.000 1.970 110 A HA -0.111 4.210 4.320 0.002 0.000 0.216 110 A C 1.690 179.274 177.584 -0.000 0.000 1.170 110 A CA 0.338 52.022 52.037 -0.589 0.000 0.645 110 A CB -0.865 17.819 19.000 -0.526 0.000 0.816 110 A HN 0.444 nan 8.150 nan 0.000 0.447 111 W N 0.756 121.933 121.300 -0.205 0.000 2.255 111 W HA -0.299 4.363 4.660 0.002 0.000 0.318 111 W C 1.840 178.439 176.519 0.134 0.000 1.277 111 W CA 1.419 58.764 57.345 0.000 0.000 1.286 111 W CB -0.284 29.164 29.460 -0.019 0.000 1.132 111 W HN 0.542 nan 8.180 nan 0.000 0.504 112 T N -4.225 110.505 114.554 0.294 0.000 3.228 112 T HA 0.038 4.389 4.350 0.002 0.000 0.278 112 T C 0.176 174.855 174.700 -0.035 0.000 1.014 112 T CA -0.192 62.027 62.100 0.198 0.000 0.904 112 T CB 0.025 69.013 68.868 0.200 0.000 1.110 112 T HN -0.158 nan 8.240 nan 0.000 0.541 113 D N 1.484 121.846 120.400 -0.062 0.000 2.889 113 D HA 0.179 4.821 4.640 0.002 0.000 0.243 113 D C 0.726 176.932 176.300 -0.156 0.000 1.270 113 D CA -0.339 53.552 54.000 -0.182 0.000 0.838 113 D CB -0.016 40.754 40.800 -0.050 0.000 1.040 113 D HN 0.348 nan 8.370 nan 0.000 0.480 114 M N 0.533 120.070 119.600 -0.105 0.000 2.637 114 M HA 0.134 4.616 4.480 0.002 0.000 0.286 114 M C -0.164 176.215 176.300 0.132 0.000 1.246 114 M CA -0.301 54.981 55.300 -0.030 0.000 0.978 114 M CB -0.342 32.192 32.600 -0.110 0.000 1.417 114 M HN -0.131 nan 8.290 nan 0.000 0.487 115 F N 1.579 121.541 119.950 0.020 0.000 2.456 115 F HA 0.213 4.741 4.527 0.002 0.000 0.306 115 F C -0.819 174.943 175.800 -0.063 0.000 1.278 115 F CA -1.911 56.105 58.000 0.027 0.000 1.264 115 F CB -1.103 37.964 39.000 0.112 0.000 1.253 115 F HN 0.009 nan 8.300 nan 0.000 0.554 116 P HA -0.114 nan 4.420 nan 0.000 0.218 116 P C 0.999 178.050 177.300 -0.415 0.000 1.149 116 P CA 1.714 64.682 63.100 -0.219 0.000 0.817 116 P CB 0.546 32.220 31.700 -0.043 0.000 0.785 117 E N -3.530 116.550 120.200 -0.200 0.000 3.297 117 E HA 0.119 4.471 4.350 0.002 0.000 0.232 117 E C 0.595 177.095 176.600 -0.167 0.000 1.143 117 E CA 0.068 56.283 56.400 -0.307 0.000 1.741 117 E CB -0.037 29.373 29.700 -0.483 0.000 1.925 117 E HN -0.011 nan 8.360 nan 0.000 0.924 118 F N 1.252 121.367 119.950 0.275 0.000 2.380 118 F HA 0.434 4.963 4.527 0.002 0.000 0.295 118 F C 1.665 177.663 175.800 0.330 0.000 1.292 118 F CA 1.220 59.403 58.000 0.306 0.000 1.248 118 F CB -0.362 38.815 39.000 0.294 0.000 1.338 118 F HN 0.307 nan 8.300 nan 0.000 0.524 119 G N -1.049 108.046 108.800 0.491 0.000 2.660 119 G HA2 0.402 4.364 3.960 0.002 0.000 0.247 119 G HA3 0.402 4.364 3.960 0.002 0.000 0.247 119 G C 0.101 174.948 174.900 -0.089 0.000 1.328 119 G CA -0.160 44.902 45.100 -0.063 0.000 0.884 119 G HN 1.902 nan 8.290 nan 0.000 0.531 120 G N -1.270 107.437 108.800 -0.154 0.000 2.296 120 G HA2 0.258 4.219 3.960 0.002 0.000 0.263 120 G HA3 0.258 4.219 3.960 0.002 0.000 0.263 120 G C 1.303 176.240 174.900 0.061 0.000 0.887 120 G CA 1.363 46.474 45.100 0.018 0.000 1.318 120 G HN 2.591 nan 8.290 nan 0.000 0.403 121 S N -0.400 115.314 115.700 0.024 0.000 4.159 121 S HA -0.381 4.090 4.470 0.002 0.000 0.541 121 S C 2.446 177.043 174.600 -0.005 0.000 1.865 121 S CA 2.573 60.761 58.200 -0.020 0.000 4.249 121 S CB -1.667 61.477 63.200 -0.094 0.000 0.215 121 S HN 2.348 nan 8.310 nan 0.000 0.455 122 S N 2.152 117.866 115.700 0.022 0.000 2.470 122 S HA 0.518 4.990 4.470 0.002 0.000 0.225 122 S C 0.816 175.417 174.600 0.002 0.000 1.006 122 S CA 0.642 58.838 58.200 -0.006 0.000 0.934 122 S CB -0.119 63.075 63.200 -0.009 0.000 0.778 122 S HN 1.280 nan 8.310 nan 0.000 0.517 123 A N 3.140 125.984 122.820 0.041 0.000 2.805 123 A HA 0.393 4.714 4.320 0.002 0.000 0.301 123 A C 0.239 177.829 177.584 0.010 0.000 1.557 123 A CA -0.550 51.512 52.037 0.041 0.000 1.254 123 A CB -0.088 18.987 19.000 0.125 0.000 1.114 123 A HN 0.340 nan 8.150 nan 0.000 0.553 124 Q N 0.835 120.628 119.800 -0.011 0.000 2.230 124 Q HA 0.290 4.631 4.340 0.002 0.000 0.248 124 Q C 0.104 176.074 176.000 -0.050 0.000 0.915 124 Q CA -0.104 55.682 55.803 -0.027 0.000 0.900 124 Q CB 1.056 29.776 28.738 -0.029 0.000 1.229 124 Q HN 0.531 nan 8.270 nan 0.000 0.439 125 T N 2.136 116.647 114.554 -0.072 0.000 2.918 125 T HA 0.000 4.352 4.350 0.002 0.000 0.302 125 T C -0.253 174.401 174.700 -0.077 0.000 1.045 125 T CA -0.052 61.988 62.100 -0.100 0.000 1.114 125 T CB 0.095 68.897 68.868 -0.110 0.000 0.965 125 T HN 0.497 nan 8.240 nan 0.000 0.540 126 D N 2.649 123.001 120.400 -0.081 0.000 2.740 126 D HA -0.204 4.437 4.640 0.002 0.000 0.231 126 D C -0.030 176.243 176.300 -0.044 0.000 1.194 126 D CA 0.873 54.831 54.000 -0.071 0.000 0.673 126 D CB -0.982 39.772 40.800 -0.077 0.000 0.995 126 D HN 0.633 nan 8.370 nan 0.000 0.411 127 N N 1.000 119.705 118.700 0.008 0.000 2.599 127 N HA 0.129 4.871 4.740 0.002 0.000 0.283 127 N C -0.308 175.350 175.510 0.246 0.000 1.160 127 N CA -0.675 52.469 53.050 0.155 0.000 0.869 127 N CB 0.468 39.012 38.487 0.096 0.000 1.448 127 N HN -0.185 nan 8.380 nan 0.000 0.535 128 F N 4.515 124.445 119.950 -0.032 0.000 1.889 128 F HA -0.262 4.266 4.527 0.002 0.000 0.317 128 F C 1.699 177.451 175.800 -0.081 0.000 0.997 128 F CA 0.799 58.769 58.000 -0.051 0.000 0.738 128 F CB -1.064 37.913 39.000 -0.038 0.000 0.593 128 F HN 0.778 nan 8.300 nan 0.000 0.574 129 M N -1.109 118.517 119.600 0.044 0.000 2.841 129 M HA -0.417 4.064 4.480 0.002 0.000 0.166 129 M C 1.420 177.698 176.300 -0.036 0.000 0.667 129 M CA 1.743 57.032 55.300 -0.019 0.000 0.619 129 M CB -1.177 31.399 32.600 -0.039 0.000 2.253 129 M HN 0.750 nan 8.290 nan 0.000 0.313 130 T N -0.549 113.997 114.554 -0.014 0.000 2.701 130 T HA -0.100 4.252 4.350 0.002 0.000 0.263 130 T C 1.313 176.001 174.700 -0.019 0.000 1.040 130 T CA 1.802 63.887 62.100 -0.024 0.000 1.147 130 T CB 0.191 69.055 68.868 -0.007 0.000 0.865 130 T HN 0.573 nan 8.240 nan 0.000 0.426 131 K N -0.750 119.597 120.400 -0.088 0.000 3.791 131 K HA 0.414 4.736 4.320 0.002 0.000 0.307 131 K C 0.013 176.418 176.600 -0.326 0.000 1.022 131 K CA -0.639 55.498 56.287 -0.251 0.000 1.527 131 K CB 0.598 32.959 32.500 -0.232 0.000 3.340 131 K HN -0.181 nan 8.250 nan 0.000 1.013 132 R N -0.050 120.274 120.500 -0.293 0.000 2.649 132 R HA 0.563 4.905 4.340 0.002 0.000 0.270 132 R C -1.386 174.821 176.300 -0.155 0.000 1.105 132 R CA 0.371 56.333 56.100 -0.230 0.000 1.193 132 R CB 1.525 31.704 30.300 -0.202 0.000 1.120 132 R HN 0.536 nan 8.270 nan 0.000 0.561 133 A N 0.388 123.128 122.820 -0.132 0.000 2.573 133 A HA 0.390 4.711 4.320 0.002 0.000 0.299 133 A C -1.236 176.281 177.584 -0.112 0.000 1.060 133 A CA -0.720 51.250 52.037 -0.111 0.000 0.736 133 A CB 1.482 20.419 19.000 -0.104 0.000 1.280 133 A HN 0.574 nan 8.150 nan 0.000 0.401 134 S N -0.068 115.572 115.700 -0.101 0.000 2.610 134 S HA 0.621 5.093 4.470 0.002 0.000 0.273 134 S C 1.155 175.685 174.600 -0.117 0.000 1.274 134 S CA 0.828 58.967 58.200 -0.101 0.000 1.023 134 S CB 1.288 64.449 63.200 -0.065 0.000 0.962 134 S HN 2.510 nan 8.310 nan 0.000 0.523 135 G N 1.194 109.891 108.800 -0.172 0.000 2.137 135 G HA2 -0.193 3.769 3.960 0.002 0.000 0.237 135 G HA3 -0.193 3.769 3.960 0.002 0.000 0.237 135 G C -0.252 174.574 174.900 -0.124 0.000 1.002 135 G CA -0.329 44.711 45.100 -0.099 0.000 0.702 135 G HN 0.564 nan 8.290 nan 0.000 0.515 136 L N 0.719 121.726 121.223 -0.360 0.000 2.255 136 L HA 0.687 5.029 4.340 0.002 0.000 0.289 136 L C 0.910 177.730 176.870 -0.083 0.000 1.046 136 L CA -0.345 54.399 54.840 -0.160 0.000 0.816 136 L CB 1.349 43.307 42.059 -0.169 0.000 1.197 136 L HN 0.309 nan 8.230 nan 0.000 0.427 137 A N 2.976 125.962 122.820 0.276 0.000 2.354 137 A HA 0.755 5.076 4.320 0.002 0.000 0.269 137 A C 0.029 177.658 177.584 0.075 0.000 1.109 137 A CA -0.152 52.028 52.037 0.239 0.000 0.800 137 A CB 0.551 19.866 19.000 0.526 0.000 1.045 137 A HN 0.664 nan 8.150 nan 0.000 0.489 138 T N 1.641 116.090 114.554 -0.175 0.000 3.109 138 T HA 0.404 4.756 4.350 0.002 0.000 0.311 138 T C -1.383 173.365 174.700 0.079 0.000 1.011 138 T CA -0.176 61.906 62.100 -0.030 0.000 1.026 138 T CB 0.683 69.465 68.868 -0.143 0.000 1.047 138 T HN 0.553 nan 8.240 nan 0.000 0.448 139 Y N 3.033 123.440 120.300 0.179 0.000 2.360 139 Y HA 0.708 5.260 4.550 0.002 0.000 0.337 139 Y C -0.294 175.671 175.900 0.107 0.000 1.039 139 Y CA -1.047 57.196 58.100 0.238 0.000 1.109 139 Y CB 1.065 39.702 38.460 0.295 0.000 1.201 139 Y HN 0.521 nan 8.280 nan 0.000 0.458 140 R N 5.096 125.251 120.500 -0.574 0.000 2.514 140 R HA 0.269 4.610 4.340 0.002 0.000 0.296 140 R C -1.378 174.505 176.300 -0.695 0.000 1.012 140 R CA -0.930 54.899 56.100 -0.452 0.000 0.897 140 R CB 1.577 31.738 30.300 -0.232 0.000 1.184 140 R HN 0.691 nan 8.270 nan 0.000 0.440 141 N N 1.339 119.702 118.700 -0.561 0.000 2.384 141 N HA 0.373 5.114 4.740 0.002 0.000 0.301 141 N C -1.427 173.934 175.510 -0.249 0.000 1.133 141 N CA -0.021 52.746 53.050 -0.472 0.000 0.853 141 N CB 2.439 40.647 38.487 -0.466 0.000 1.241 141 N HN 0.490 nan 8.380 nan 0.000 0.502 142 T N 0.510 114.942 114.554 -0.203 0.000 2.993 142 T HA 0.297 4.648 4.350 0.002 0.000 0.312 142 T C -0.829 173.858 174.700 -0.022 0.000 1.115 142 T CA -0.304 61.751 62.100 -0.075 0.000 1.027 142 T CB 0.385 69.213 68.868 -0.067 0.000 1.116 142 T HN 0.570 nan 8.240 nan 0.000 0.464 143 D N 1.653 122.092 120.400 0.064 0.000 2.978 143 D HA -0.189 4.453 4.640 0.002 0.000 0.205 143 D C 0.197 176.629 176.300 0.220 0.000 1.093 143 D CA 1.647 55.725 54.000 0.131 0.000 1.006 143 D CB -1.718 39.146 40.800 0.107 0.000 1.116 143 D HN 0.868 nan 8.370 nan 0.000 0.419 144 F N -1.426 118.488 119.950 -0.059 0.000 2.059 144 F HA -0.346 4.183 4.527 0.003 0.000 0.432 144 F C 1.188 176.989 175.800 0.002 0.000 1.193 144 F CA 0.403 58.354 58.000 -0.082 0.000 1.391 144 F CB -0.574 38.444 39.000 0.030 0.000 2.224 144 F HN -0.116 nan 8.300 nan 0.000 0.727 145 F N 2.032 121.923 119.950 -0.099 0.000 2.063 145 F HA -0.198 4.330 4.527 0.002 0.000 0.296 145 F C 2.067 177.943 175.800 0.127 0.000 1.093 145 F CA 1.859 59.859 58.000 0.000 0.000 1.229 145 F CB -0.866 38.087 39.000 -0.078 0.000 0.971 145 F HN 0.618 nan 8.300 nan 0.000 0.491 146 G N -0.909 108.165 108.800 0.455 0.000 3.039 146 G HA2 0.475 4.436 3.960 0.002 0.000 0.329 146 G HA3 0.475 4.436 3.960 0.002 0.000 0.329 146 G C -0.462 174.605 174.900 0.279 0.000 1.361 146 G CA -0.585 44.700 45.100 0.308 0.000 1.088 146 G HN 0.124 nan 8.290 nan 0.000 0.501 147 V N 2.494 122.537 119.914 0.214 0.000 5.678 147 V HA -0.237 3.884 4.120 0.002 0.000 0.205 147 V C 0.829 177.006 176.094 0.138 0.000 0.703 147 V CA 0.881 63.278 62.300 0.162 0.000 0.545 147 V CB -1.570 30.324 31.823 0.119 0.000 0.202 147 V HN 0.766 nan 8.190 nan 0.000 0.481 148 I N 1.000 121.658 120.570 0.147 0.000 2.781 148 I HA 0.167 4.338 4.170 0.002 0.000 0.303 148 I C 1.076 177.284 176.117 0.153 0.000 1.161 148 I CA -0.100 61.228 61.300 0.046 0.000 1.341 148 I CB -0.032 37.880 38.000 -0.146 0.000 1.585 148 I HN 0.510 nan 8.210 nan 0.000 0.567 149 D N 2.692 123.200 120.400 0.181 0.000 2.581 149 D HA -0.003 4.638 4.640 0.002 0.000 0.238 149 D C 1.077 177.546 176.300 0.282 0.000 1.145 149 D CA 1.822 55.938 54.000 0.193 0.000 0.866 149 D CB 0.961 41.849 40.800 0.146 0.000 1.151 149 D HN 0.735 nan 8.370 nan 0.000 0.500 150 G N 3.285 112.242 108.800 0.262 0.000 2.612 150 G HA2 -0.240 3.722 3.960 0.002 0.000 0.200 150 G HA3 -0.240 3.722 3.960 0.002 0.000 0.200 150 G C 0.301 175.446 174.900 0.408 0.000 1.053 150 G CA -0.010 45.277 45.100 0.312 0.000 0.707 150 G HN 0.574 nan 8.290 nan 0.000 0.497 151 L N 1.846 123.328 121.223 0.431 0.000 2.482 151 L HA 0.627 4.968 4.340 0.002 0.000 0.273 151 L C 0.011 176.998 176.870 0.194 0.000 1.228 151 L CA 0.542 55.545 54.840 0.271 0.000 0.827 151 L CB 0.556 42.641 42.059 0.043 0.000 1.099 151 L HN 0.436 nan 8.230 nan 0.000 0.494 152 N N 2.190 120.983 118.700 0.155 0.000 2.369 152 N HA 0.628 5.369 4.740 0.002 0.000 0.287 152 N C -1.999 173.552 175.510 0.068 0.000 1.067 152 N CA -0.542 52.563 53.050 0.091 0.000 0.888 152 N CB 1.651 40.188 38.487 0.084 0.000 1.616 152 N HN 0.475 nan 8.380 nan 0.000 0.482 153 L N 1.265 122.504 121.223 0.027 0.000 2.401 153 L HA 0.768 5.109 4.340 0.002 0.000 0.266 153 L C -1.191 175.691 176.870 0.020 0.000 0.991 153 L CA -0.050 54.823 54.840 0.054 0.000 0.818 153 L CB 2.433 44.561 42.059 0.115 0.000 1.321 153 L HN 0.525 nan 8.230 nan 0.000 0.413 154 T N 5.075 119.668 114.554 0.066 0.000 2.928 154 T HA 0.678 5.029 4.350 0.002 0.000 0.296 154 T C -1.058 173.731 174.700 0.148 0.000 1.000 154 T CA -0.293 61.846 62.100 0.065 0.000 0.989 154 T CB 1.133 69.995 68.868 -0.011 0.000 1.005 154 T HN 0.442 nan 8.240 nan 0.000 0.442 155 L N 2.788 124.161 121.223 0.250 0.000 2.381 155 L HA 0.735 5.076 4.340 0.002 0.000 0.268 155 L C -0.305 176.739 176.870 0.290 0.000 0.997 155 L CA -0.663 54.367 54.840 0.317 0.000 0.818 155 L CB 2.293 44.601 42.059 0.415 0.000 1.310 155 L HN 0.505 nan 8.230 nan 0.000 0.416 156 Q N 1.596 121.561 119.800 0.276 0.000 2.377 156 Q HA 0.390 4.731 4.340 0.002 0.000 0.279 156 Q C -2.146 174.065 176.000 0.352 0.000 1.049 156 Q CA -0.753 55.193 55.803 0.238 0.000 0.825 156 Q CB 2.996 31.780 28.738 0.076 0.000 1.401 156 Q HN 0.561 nan 8.270 nan 0.000 0.404 157 Y N 1.882 122.312 120.300 0.218 0.000 2.409 157 Y HA 0.413 4.964 4.550 0.002 0.000 0.343 157 Y C -1.428 174.570 175.900 0.164 0.000 0.973 157 Y CA -0.425 57.811 58.100 0.226 0.000 1.064 157 Y CB 1.981 40.586 38.460 0.241 0.000 1.207 157 Y HN 0.609 nan 8.280 nan 0.000 0.452 158 Q N 4.623 124.152 119.800 -0.452 0.000 2.325 158 Q HA 0.487 4.829 4.340 0.002 0.000 0.270 158 Q C -0.433 175.341 176.000 -0.377 0.000 1.020 158 Q CA -0.931 54.727 55.803 -0.242 0.000 0.785 158 Q CB 1.470 30.125 28.738 -0.139 0.000 1.259 158 Q HN 1.059 nan 8.270 nan 0.000 0.452 159 G N 3.157 111.930 108.800 -0.044 0.000 2.491 159 G HA2 -0.011 3.950 3.960 0.002 0.000 0.238 159 G HA3 -0.011 3.950 3.960 0.002 0.000 0.238 159 G C -0.293 174.595 174.900 -0.019 0.000 1.277 159 G CA -0.310 44.825 45.100 0.058 0.000 0.851 159 G HN 0.735 nan 8.290 nan 0.000 0.573 160 K N 0.907 121.300 120.400 -0.012 0.000 2.559 160 K HA -0.057 4.264 4.320 0.002 0.000 0.279 160 K C -0.575 176.006 176.600 -0.032 0.000 0.967 160 K CA 0.454 56.722 56.287 -0.032 0.000 1.000 160 K CB 0.123 32.625 32.500 0.003 0.000 0.890 160 K HN 0.471 nan 8.250 nan 0.000 0.501 161 N N 3.462 122.117 118.700 -0.075 0.000 2.675 161 N HA 0.050 4.791 4.740 0.002 0.000 0.254 161 N C -1.098 174.367 175.510 -0.075 0.000 1.224 161 N CA -0.351 52.658 53.050 -0.068 0.000 0.777 161 N CB 1.419 39.851 38.487 -0.092 0.000 1.256 161 N HN 0.678 nan 8.380 nan 0.000 0.531 162 E N -0.846 119.329 120.200 -0.041 0.000 2.624 162 E HA 0.197 4.548 4.350 0.002 0.000 0.210 162 E C 0.264 176.853 176.600 -0.019 0.000 0.997 162 E CA -0.223 56.157 56.400 -0.035 0.000 0.999 162 E CB 0.415 30.100 29.700 -0.025 0.000 1.040 162 E HN 0.181 nan 8.360 nan 0.000 0.469 163 N N 2.050 120.740 118.700 -0.016 0.000 2.081 163 N HA -0.088 4.653 4.740 0.002 0.000 0.191 163 N C 0.660 176.165 175.510 -0.010 0.000 1.053 163 N CA 0.898 53.944 53.050 -0.008 0.000 0.846 163 N CB -0.011 38.474 38.487 -0.004 0.000 1.032 163 N HN 0.170 nan 8.380 nan 0.000 0.431 164 R N 1.238 121.728 120.500 -0.017 0.000 2.749 164 R HA -0.143 4.199 4.340 0.002 0.000 0.283 164 R C -0.140 176.154 176.300 -0.009 0.000 0.966 164 R CA 0.290 56.379 56.100 -0.018 0.000 1.118 164 R CB -0.380 29.900 30.300 -0.034 0.000 1.000 164 R HN 0.247 nan 8.270 nan 0.000 0.450 165 D N -0.811 119.584 120.400 -0.008 0.000 2.390 165 D HA -0.056 4.585 4.640 0.002 0.000 0.236 165 D C 1.069 177.384 176.300 0.026 0.000 1.189 165 D CA -0.020 53.983 54.000 0.005 0.000 0.887 165 D CB 0.981 41.777 40.800 -0.005 0.000 1.198 165 D HN 0.303 nan 8.370 nan 0.000 0.444 166 V N 2.936 122.884 119.914 0.058 0.000 2.490 166 V HA -0.217 3.905 4.120 0.002 0.000 0.250 166 V C 2.372 178.599 176.094 0.223 0.000 1.061 166 V CA 2.199 64.576 62.300 0.128 0.000 1.064 166 V CB -0.842 31.067 31.823 0.143 0.000 0.670 166 V HN 0.706 nan 8.190 nan 0.000 0.461 167 K N 0.476 120.928 120.400 0.088 0.000 2.026 167 K HA -0.205 4.116 4.320 0.002 0.000 0.208 167 K C 2.027 178.613 176.600 -0.023 0.000 1.048 167 K CA 1.314 57.553 56.287 -0.080 0.000 0.929 167 K CB -0.073 32.332 32.500 -0.157 0.000 0.713 167 K HN 0.262 nan 8.250 nan 0.000 0.439 168 K N 1.196 121.583 120.400 -0.023 0.000 2.442 168 K HA -0.034 4.288 4.320 0.002 0.000 0.198 168 K C 0.565 177.110 176.600 -0.092 0.000 1.042 168 K CA 0.820 57.075 56.287 -0.054 0.000 0.958 168 K CB -0.133 32.336 32.500 -0.052 0.000 0.766 168 K HN 0.450 nan 8.250 nan 0.000 0.474 169 Q N 1.270 121.032 119.800 -0.063 0.000 2.249 169 Q HA 0.235 4.576 4.340 0.002 0.000 0.226 169 Q C 0.064 175.800 176.000 -0.440 0.000 0.983 169 Q CA -0.418 55.287 55.803 -0.163 0.000 0.930 169 Q CB 0.901 29.595 28.738 -0.073 0.000 1.193 169 Q HN 0.259 nan 8.270 nan 0.000 0.508 170 N N -1.452 116.987 118.700 -0.436 0.000 3.043 170 N HA 0.337 5.078 4.740 0.002 0.000 0.243 170 N C -1.008 174.365 175.510 -0.229 0.000 1.347 170 N CA -0.644 52.045 53.050 -0.601 0.000 0.896 170 N CB 1.004 38.936 38.487 -0.924 0.000 1.501 170 N HN 0.635 nan 8.380 nan 0.000 0.504 171 G N -0.306 108.440 108.800 -0.089 0.000 2.532 171 G HA2 0.274 4.236 3.960 0.002 0.000 0.291 171 G HA3 0.274 4.236 3.960 0.002 0.000 0.291 171 G C -0.540 174.342 174.900 -0.030 0.000 1.349 171 G CA -0.341 44.746 45.100 -0.022 0.000 1.038 171 G HN 0.594 nan 8.290 nan 0.000 0.518 172 D N -0.290 120.098 120.400 -0.021 0.000 2.414 172 D HA 0.474 5.116 4.640 0.002 0.000 0.242 172 D C 0.622 176.858 176.300 -0.106 0.000 1.129 172 D CA 0.835 54.772 54.000 -0.104 0.000 0.885 172 D CB 1.461 42.262 40.800 0.002 0.000 1.198 172 D HN 0.560 nan 8.370 nan 0.000 0.437 173 G N -0.059 108.593 108.800 -0.246 0.000 2.815 173 G HA2 0.581 4.542 3.960 0.002 0.000 0.305 173 G HA3 0.581 4.542 3.960 0.002 0.000 0.305 173 G C -1.915 172.997 174.900 0.020 0.000 1.277 173 G CA -0.651 44.420 45.100 -0.049 0.000 0.795 173 G HN 0.332 nan 8.290 nan 0.000 0.528 174 F N -0.562 119.370 119.950 -0.031 0.000 2.654 174 F HA 0.747 5.275 4.527 0.002 0.000 0.308 174 F C -0.523 175.298 175.800 0.036 0.000 1.108 174 F CA -0.471 57.562 58.000 0.055 0.000 0.957 174 F CB 1.969 41.052 39.000 0.137 0.000 1.309 174 F HN 1.001 nan 8.300 nan 0.000 0.446 175 G N 2.454 110.806 108.800 -0.748 0.000 2.733 175 G HA2 0.549 4.510 3.960 0.002 0.000 0.289 175 G HA3 0.549 4.510 3.960 0.002 0.000 0.289 175 G C -1.727 172.845 174.900 -0.547 0.000 1.473 175 G CA -0.688 44.020 45.100 -0.653 0.000 1.123 175 G HN 0.740 nan 8.290 nan 0.000 0.544 176 T N 0.569 114.884 114.554 -0.399 0.000 2.940 176 T HA 0.844 5.196 4.350 0.002 0.000 0.288 176 T C 0.112 174.790 174.700 -0.037 0.000 1.033 176 T CA -0.631 61.411 62.100 -0.096 0.000 1.033 176 T CB 1.724 70.631 68.868 0.065 0.000 1.079 176 T HN 1.205 nan 8.240 nan 0.000 0.496 177 S N 0.728 116.426 115.700 -0.004 0.000 2.550 177 S HA 0.777 5.249 4.470 0.002 0.000 0.270 177 S C -1.493 173.114 174.600 0.010 0.000 1.145 177 S CA -1.126 57.065 58.200 -0.016 0.000 0.852 177 S CB 0.936 64.082 63.200 -0.090 0.000 1.119 177 S HN 0.779 nan 8.310 nan 0.000 0.465 178 L N -1.437 119.799 121.223 0.022 0.000 2.359 178 L HA 1.030 5.371 4.340 0.002 0.000 0.256 178 L C -0.681 176.227 176.870 0.064 0.000 1.026 178 L CA -0.669 54.201 54.840 0.050 0.000 0.828 178 L CB 1.612 43.720 42.059 0.081 0.000 1.406 178 L HN 0.709 nan 8.230 nan 0.000 0.413 179 T N 0.626 115.250 114.554 0.116 0.000 2.971 179 T HA 0.496 4.848 4.350 0.002 0.000 0.304 179 T C -1.965 172.907 174.700 0.287 0.000 1.038 179 T CA -0.223 61.988 62.100 0.184 0.000 1.007 179 T CB 1.082 70.038 68.868 0.147 0.000 1.055 179 T HN 0.573 nan 8.240 nan 0.000 0.451 180 Y N 3.718 124.098 120.300 0.133 0.000 2.350 180 Y HA 0.533 5.084 4.550 0.002 0.000 0.338 180 Y C -0.494 175.498 175.900 0.153 0.000 0.961 180 Y CA -2.123 56.048 58.100 0.117 0.000 1.100 180 Y CB 0.984 39.491 38.460 0.078 0.000 1.179 180 Y HN 0.843 nan 8.280 nan 0.000 0.454 181 D N 3.642 124.060 120.400 0.031 0.000 2.326 181 D HA 0.597 5.238 4.640 0.002 0.000 0.248 181 D C -1.249 175.016 176.300 -0.058 0.000 1.001 181 D CA -0.246 53.749 54.000 -0.007 0.000 0.961 181 D CB 2.119 42.946 40.800 0.045 0.000 1.183 181 D HN 0.282 nan 8.370 nan 0.000 0.502 182 F N -0.280 119.578 119.950 -0.153 0.000 3.090 182 F HA 0.359 4.886 4.527 0.001 0.000 0.324 182 F C 1.022 176.807 175.800 -0.025 0.000 1.189 182 F CA -0.438 57.491 58.000 -0.118 0.000 0.907 182 F CB 0.833 39.743 39.000 -0.150 0.000 1.445 182 F HN 0.461 nan 8.300 nan 0.000 0.500 183 S N 0.782 116.374 115.700 -0.179 0.000 1.931 183 S HA -0.320 4.151 4.470 0.002 0.000 0.521 183 S C -0.364 174.061 174.600 -0.292 0.000 0.931 183 S CA 2.314 60.392 58.200 -0.203 0.000 3.252 183 S CB -1.093 62.011 63.200 -0.159 0.000 2.277 183 S HN 0.744 nan 8.310 nan 0.000 0.559 184 D N -1.554 118.587 120.400 -0.433 0.000 2.812 184 D HA 0.569 5.211 4.640 0.002 0.000 0.210 184 D C -2.032 173.920 176.300 -0.579 0.000 1.260 184 D CA -0.364 53.377 54.000 -0.431 0.000 0.817 184 D CB 0.810 41.355 40.800 -0.424 0.000 1.694 184 D HN 0.106 nan 8.370 nan 0.000 0.530 185 F N 1.791 121.638 119.950 -0.171 0.000 2.588 185 F HA 0.789 5.317 4.527 0.002 0.000 0.314 185 F C -0.416 175.359 175.800 -0.042 0.000 1.134 185 F CA -0.526 57.440 58.000 -0.056 0.000 0.961 185 F CB 2.220 41.287 39.000 0.113 0.000 1.239 185 F HN 0.409 nan 8.300 nan 0.000 0.448 186 A N 4.032 126.958 122.820 0.177 0.000 2.572 186 A HA 0.866 5.188 4.320 0.002 0.000 0.295 186 A C -1.930 175.797 177.584 0.238 0.000 1.072 186 A CA -0.653 51.476 52.037 0.154 0.000 0.691 186 A CB 1.828 20.905 19.000 0.128 0.000 1.291 186 A HN 0.818 nan 8.150 nan 0.000 0.404 187 I N 0.940 121.676 120.570 0.276 0.000 2.846 187 I HA 0.812 4.983 4.170 0.002 0.000 0.307 187 I C -0.311 175.999 176.117 0.321 0.000 1.053 187 I CA -0.382 61.099 61.300 0.302 0.000 1.050 187 I CB 2.292 40.409 38.000 0.194 0.000 1.239 187 I HN 0.961 nan 8.210 nan 0.000 0.439 188 S N 3.851 119.697 115.700 0.243 0.000 2.541 188 S HA 0.907 5.378 4.470 0.002 0.000 0.271 188 S C -0.796 173.816 174.600 0.020 0.000 1.133 188 S CA -0.519 57.716 58.200 0.057 0.000 0.876 188 S CB 1.678 64.721 63.200 -0.261 0.000 1.105 188 S HN 1.048 nan 8.310 nan 0.000 0.470 189 G N -0.130 108.678 108.800 0.014 0.000 2.659 189 G HA2 0.881 4.842 3.960 0.002 0.000 0.296 189 G HA3 0.881 4.842 3.960 0.002 0.000 0.296 189 G C -1.006 173.912 174.900 0.029 0.000 1.369 189 G CA -0.446 44.694 45.100 0.066 0.000 0.937 189 G HN 1.351 nan 8.290 nan 0.000 0.485 190 A N -0.154 122.701 122.820 0.059 0.000 2.532 190 A HA 0.867 5.189 4.320 0.002 0.000 0.290 190 A C -2.108 175.581 177.584 0.175 0.000 1.143 190 A CA -0.737 51.324 52.037 0.039 0.000 0.728 190 A CB 2.011 20.959 19.000 -0.086 0.000 1.317 190 A HN 1.394 nan 8.150 nan 0.000 0.414 191 Y N -0.139 120.133 120.300 -0.046 0.000 2.457 191 Y HA 0.657 5.208 4.550 0.002 0.000 0.343 191 Y C -0.545 175.257 175.900 -0.164 0.000 0.994 191 Y CA -0.257 57.821 58.100 -0.036 0.000 1.031 191 Y CB 2.337 40.780 38.460 -0.028 0.000 1.246 191 Y HN 0.678 nan 8.280 nan 0.000 0.449 192 T N 5.057 119.045 114.554 -0.943 0.000 2.893 192 T HA 0.382 4.733 4.350 0.002 0.000 0.293 192 T C -1.668 172.511 174.700 -0.868 0.000 1.027 192 T CA -0.855 60.813 62.100 -0.721 0.000 0.988 192 T CB 1.015 69.657 68.868 -0.377 0.000 1.043 192 T HN 0.573 nan 8.240 nan 0.000 0.461 193 N N 1.238 119.699 118.700 -0.398 0.000 2.747 193 N HA 0.280 5.022 4.740 0.002 0.000 0.262 193 N C -1.677 173.837 175.510 0.007 0.000 1.261 193 N CA -0.259 52.710 53.050 -0.135 0.000 0.809 193 N CB 1.389 39.934 38.487 0.097 0.000 1.450 193 N HN 0.377 nan 8.380 nan 0.000 0.560 194 S N 1.988 117.691 115.700 0.005 0.000 2.474 194 S HA 0.322 4.793 4.470 0.002 0.000 0.321 194 S C -1.031 173.652 174.600 0.138 0.000 1.080 194 S CA -0.755 57.511 58.200 0.110 0.000 1.106 194 S CB 0.183 63.536 63.200 0.255 0.000 0.984 194 S HN 0.642 nan 8.310 nan 0.000 0.464 195 D N 3.047 123.516 120.400 0.115 0.000 2.362 195 D HA 0.156 4.798 4.640 0.002 0.000 0.242 195 D C 0.156 176.561 176.300 0.175 0.000 1.132 195 D CA -0.424 53.641 54.000 0.108 0.000 0.907 195 D CB 0.433 41.277 40.800 0.072 0.000 1.195 195 D HN 0.364 nan 8.370 nan 0.000 0.429 196 R N 1.038 121.629 120.500 0.153 0.000 2.543 196 R HA 0.224 4.565 4.340 0.002 0.000 0.277 196 R C 0.107 176.439 176.300 0.054 0.000 1.074 196 R CA -0.317 55.879 56.100 0.161 0.000 1.076 196 R CB 0.121 30.444 30.300 0.039 0.000 0.993 196 R HN 0.461 nan 8.270 nan 0.000 0.459 197 T N 1.972 116.536 114.554 0.017 0.000 2.916 197 T HA -0.036 4.315 4.350 0.002 0.000 0.303 197 T C 1.521 176.208 174.700 -0.023 0.000 1.025 197 T CA -0.009 62.082 62.100 -0.014 0.000 1.142 197 T CB 0.469 69.311 68.868 -0.044 0.000 0.947 197 T HN 0.613 nan 8.240 nan 0.000 0.544 198 N N 2.444 121.136 118.700 -0.014 0.000 2.091 198 N HA -0.177 4.565 4.740 0.002 0.000 0.193 198 N C 1.831 177.329 175.510 -0.019 0.000 1.021 198 N CA 1.755 54.796 53.050 -0.015 0.000 0.862 198 N CB 0.039 38.523 38.487 -0.005 0.000 1.018 198 N HN 0.749 nan 8.380 nan 0.000 0.429 199 E N -0.278 119.914 120.200 -0.013 0.000 2.265 199 E HA -0.210 4.141 4.350 0.002 0.000 0.196 199 E C 1.637 178.233 176.600 -0.008 0.000 0.996 199 E CA 0.853 57.250 56.400 -0.006 0.000 0.832 199 E CB 0.085 29.786 29.700 0.002 0.000 0.756 199 E HN 0.584 nan 8.360 nan 0.000 0.491 200 Q N -0.319 119.461 119.800 -0.033 0.000 2.245 200 Q HA -0.019 4.322 4.340 0.002 0.000 0.201 200 Q C 1.094 177.014 176.000 -0.133 0.000 0.955 200 Q CA 0.534 56.285 55.803 -0.087 0.000 0.870 200 Q CB 0.233 28.845 28.738 -0.211 0.000 0.945 200 Q HN 0.178 nan 8.270 nan 0.000 0.461 201 N N 0.381 119.025 118.700 -0.093 0.000 2.370 201 N HA 0.055 4.797 4.740 0.002 0.000 0.198 201 N C 0.547 176.035 175.510 -0.037 0.000 1.156 201 N CA 0.399 53.401 53.050 -0.080 0.000 0.839 201 N CB 0.406 38.855 38.487 -0.063 0.000 0.989 201 N HN 0.239 nan 8.380 nan 0.000 0.468 202 L N 0.107 121.319 121.223 -0.020 0.000 2.688 202 L HA 0.152 4.493 4.340 0.002 0.000 0.234 202 L C 0.637 177.515 176.870 0.013 0.000 1.192 202 L CA 0.156 54.996 54.840 -0.000 0.000 0.984 202 L CB -0.014 42.049 42.059 0.006 0.000 1.232 202 L HN -0.034 nan 8.230 nan 0.000 0.465 203 Q N -0.928 118.879 119.800 0.012 0.000 2.180 203 Q HA 0.229 4.570 4.340 0.002 0.000 0.241 203 Q C 0.830 176.854 176.000 0.040 0.000 0.970 203 Q CA -0.177 55.652 55.803 0.042 0.000 0.919 203 Q CB 2.085 30.868 28.738 0.075 0.000 1.222 203 Q HN -0.032 nan 8.270 nan 0.000 0.482 204 S N -0.007 115.727 115.700 0.057 0.000 2.348 204 S HA 0.024 4.496 4.470 0.002 0.000 0.219 204 S C 0.271 174.903 174.600 0.053 0.000 1.033 204 S CA 0.990 59.219 58.200 0.048 0.000 0.974 204 S CB 0.309 63.538 63.200 0.048 0.000 0.868 204 S HN 0.317 nan 8.310 nan 0.000 0.459 205 R N -0.426 120.123 120.500 0.082 0.000 2.589 205 R HA 0.499 4.840 4.340 0.002 0.000 0.293 205 R C 0.410 176.779 176.300 0.115 0.000 0.963 205 R CA 0.095 56.248 56.100 0.089 0.000 0.905 205 R CB 1.260 31.615 30.300 0.091 0.000 1.144 205 R HN 0.309 nan 8.270 nan 0.000 0.459 206 G N 1.894 110.739 108.800 0.074 0.000 2.295 206 G HA2 -0.271 3.690 3.960 0.002 0.000 0.287 206 G HA3 -0.271 3.690 3.960 0.002 0.000 0.287 206 G C 0.060 174.953 174.900 -0.012 0.000 1.055 206 G CA 0.353 45.485 45.100 0.052 0.000 0.922 206 G HN 0.548 nan 8.290 nan 0.000 0.503 207 T N -0.327 114.215 114.554 -0.020 0.000 2.898 207 T HA 0.648 4.999 4.350 0.002 0.000 0.301 207 T C 1.032 175.707 174.700 -0.041 0.000 1.049 207 T CA 1.353 63.422 62.100 -0.053 0.000 1.095 207 T CB 1.415 70.266 68.868 -0.029 0.000 0.976 207 T HN 1.786 nan 8.240 nan 0.000 0.539 208 G N 1.394 110.161 108.800 -0.055 0.000 2.367 208 G HA2 0.237 4.199 3.960 0.002 0.000 0.272 208 G HA3 0.237 4.199 3.960 0.002 0.000 0.272 208 G C -0.308 174.571 174.900 -0.036 0.000 1.271 208 G CA -0.343 44.735 45.100 -0.036 0.000 0.893 208 G HN 0.568 nan 8.290 nan 0.000 0.485 209 K N -0.684 119.704 120.400 -0.021 0.000 2.362 209 K HA 0.465 4.786 4.320 0.002 0.000 0.203 209 K C 0.959 177.562 176.600 0.006 0.000 1.198 209 K CA 0.100 56.385 56.287 -0.004 0.000 0.908 209 K CB 1.034 33.537 32.500 0.005 0.000 1.236 209 K HN 0.282 nan 8.250 nan 0.000 0.487 210 R N -0.039 120.461 120.500 0.000 0.000 2.808 210 R HA 0.617 4.958 4.340 0.002 0.000 0.272 210 R C -1.774 174.500 176.300 -0.044 0.000 0.995 210 R CA -0.691 55.411 56.100 0.003 0.000 0.917 210 R CB 2.335 32.650 30.300 0.024 0.000 1.217 210 R HN 0.199 nan 8.270 nan 0.000 0.471 211 A N 2.008 124.771 122.820 -0.095 0.000 2.409 211 A HA 0.423 4.744 4.320 0.002 0.000 0.300 211 A C -1.000 176.443 177.584 -0.235 0.000 1.273 211 A CA -0.582 51.314 52.037 -0.236 0.000 0.774 211 A CB 0.619 19.295 19.000 -0.540 0.000 1.144 211 A HN 0.703 nan 8.150 nan 0.000 0.472 212 E N 0.715 120.826 120.200 -0.148 0.000 2.249 212 E HA 0.822 5.173 4.350 0.002 0.000 0.263 212 E C -0.284 176.244 176.600 -0.120 0.000 0.950 212 E CA -0.768 55.540 56.400 -0.154 0.000 0.827 212 E CB 2.262 31.951 29.700 -0.018 0.000 1.220 212 E HN 0.862 nan 8.360 nan 0.000 0.411 213 A N 1.835 124.565 122.820 -0.151 0.000 2.574 213 A HA 0.655 4.976 4.320 0.002 0.000 0.297 213 A C -1.968 175.655 177.584 0.065 0.000 1.062 213 A CA -0.860 51.142 52.037 -0.059 0.000 0.686 213 A CB 1.298 20.209 19.000 -0.147 0.000 1.285 213 A HN 0.640 nan 8.150 nan 0.000 0.403 214 W N 0.270 121.553 121.300 -0.028 0.000 3.118 214 W HA 0.850 5.511 4.660 0.002 0.000 0.328 214 W C -0.806 175.727 176.519 0.022 0.000 1.239 214 W CA -0.608 56.766 57.345 0.048 0.000 1.176 214 W CB 1.208 30.780 29.460 0.187 0.000 1.433 214 W HN 1.590 nan 8.180 nan 0.000 0.562 215 A N 1.390 124.185 122.820 -0.041 0.000 2.593 215 A HA 0.930 5.252 4.320 0.002 0.000 0.290 215 A C -1.268 176.324 177.584 0.015 0.000 1.126 215 A CA -0.726 51.162 52.037 -0.248 0.000 0.695 215 A CB 1.717 20.565 19.000 -0.254 0.000 1.290 215 A HN 0.569 nan 8.150 nan 0.000 0.414 216 T N -0.270 114.310 114.554 0.043 0.000 2.956 216 T HA 0.737 5.088 4.350 0.002 0.000 0.312 216 T C -0.258 174.565 174.700 0.205 0.000 1.151 216 T CA -0.074 62.128 62.100 0.170 0.000 1.024 216 T CB 1.954 71.005 68.868 0.305 0.000 1.140 216 T HN 1.665 nan 8.240 nan 0.000 0.473 217 G N 1.192 110.104 108.800 0.186 0.000 2.667 217 G HA2 0.678 4.639 3.960 0.002 0.000 0.298 217 G HA3 0.678 4.639 3.960 0.002 0.000 0.298 217 G C -1.967 173.222 174.900 0.483 0.000 1.377 217 G CA -0.709 44.602 45.100 0.352 0.000 0.964 217 G HN 0.607 nan 8.290 nan 0.000 0.493 218 L N 1.159 122.656 121.223 0.456 0.000 2.356 218 L HA 0.627 4.969 4.340 0.002 0.000 0.277 218 L C 0.092 177.040 176.870 0.130 0.000 0.996 218 L CA -0.637 54.386 54.840 0.305 0.000 0.822 218 L CB 2.281 44.469 42.059 0.215 0.000 1.256 218 L HN 0.787 nan 8.230 nan 0.000 0.413 219 K N 1.662 121.994 120.400 -0.114 0.000 2.400 219 K HA 0.736 5.057 4.320 0.002 0.000 0.246 219 K C -1.614 174.861 176.600 -0.209 0.000 0.995 219 K CA -0.953 55.089 56.287 -0.408 0.000 0.840 219 K CB 2.221 34.056 32.500 -1.108 0.000 1.293 219 K HN 0.347 nan 8.250 nan 0.000 0.445 220 Y N 1.179 121.217 120.300 -0.437 0.000 2.315 220 Y HA 0.301 4.852 4.550 0.002 0.000 0.324 220 Y C -1.948 173.636 175.900 -0.526 0.000 1.062 220 Y CA -0.849 56.995 58.100 -0.426 0.000 1.159 220 Y CB 1.847 40.117 38.460 -0.317 0.000 1.145 220 Y HN 0.900 nan 8.280 nan 0.000 0.442 221 D N 5.175 124.940 120.400 -1.058 0.000 2.405 221 D HA 0.639 5.280 4.640 0.002 0.000 0.264 221 D C -1.622 174.264 176.300 -0.689 0.000 1.240 221 D CA 0.052 53.663 54.000 -0.649 0.000 0.893 221 D CB 0.385 40.982 40.800 -0.338 0.000 1.198 221 D HN 0.677 nan 8.370 nan 0.000 0.514 222 A N 2.519 124.869 122.820 -0.782 0.000 2.515 222 A HA 0.570 4.892 4.320 0.002 0.000 0.298 222 A C 0.241 177.699 177.584 -0.210 0.000 1.059 222 A CA -0.764 50.969 52.037 -0.505 0.000 0.698 222 A CB 0.962 19.557 19.000 -0.674 0.000 1.289 222 A HN 0.380 nan 8.150 nan 0.000 0.404 223 N N 1.918 120.525 118.700 -0.154 0.000 2.698 223 N HA -0.243 4.498 4.740 0.002 0.000 0.258 223 N C 0.106 175.558 175.510 -0.095 0.000 0.978 223 N CA 1.105 54.099 53.050 -0.093 0.000 0.777 223 N CB -0.466 37.999 38.487 -0.036 0.000 0.907 223 N HN 0.755 nan 8.380 nan 0.000 0.543 224 N N -1.929 116.659 118.700 -0.186 0.000 2.955 224 N HA -0.234 4.507 4.740 0.002 0.000 0.230 224 N C 0.164 175.450 175.510 -0.373 0.000 0.891 224 N CA 1.466 54.313 53.050 -0.338 0.000 1.002 224 N CB -0.998 37.205 38.487 -0.473 0.000 1.063 224 N HN 0.681 nan 8.380 nan 0.000 0.601 225 I N 0.036 120.535 120.570 -0.118 0.000 2.612 225 I HA 0.404 4.576 4.170 0.002 0.000 0.295 225 I C -0.475 175.685 176.117 0.072 0.000 1.011 225 I CA -0.493 60.830 61.300 0.038 0.000 1.326 225 I CB 0.790 38.925 38.000 0.223 0.000 1.427 225 I HN 0.110 nan 8.210 nan 0.000 0.537 226 Y N 6.573 126.865 120.300 -0.014 0.000 2.362 226 Y HA 0.659 5.211 4.550 0.003 0.000 0.326 226 Y C -1.936 173.987 175.900 0.038 0.000 1.083 226 Y CA -0.706 57.369 58.100 -0.042 0.000 1.073 226 Y CB 1.258 39.661 38.460 -0.093 0.000 1.211 226 Y HN 0.512 nan 8.280 nan 0.000 0.433 227 L N 5.349 126.423 121.223 -0.248 0.000 2.422 227 L HA 1.024 5.365 4.340 0.002 0.000 0.264 227 L C -0.893 175.795 176.870 -0.304 0.000 0.984 227 L CA -0.813 53.971 54.840 -0.093 0.000 0.819 227 L CB 2.261 44.340 42.059 0.033 0.000 1.330 227 L HN 0.752 nan 8.230 nan 0.000 0.410 228 A N 1.221 123.990 122.820 -0.085 0.000 2.610 228 A HA 0.896 5.218 4.320 0.002 0.000 0.291 228 A C -1.014 176.645 177.584 0.125 0.000 1.086 228 A CA -0.439 51.569 52.037 -0.050 0.000 0.677 228 A CB 2.294 21.227 19.000 -0.112 0.000 1.278 228 A HN 0.548 nan 8.150 nan 0.000 0.414 229 T N -0.407 114.273 114.554 0.208 0.000 2.827 229 T HA 0.691 5.042 4.350 0.002 0.000 0.328 229 T C -1.988 172.895 174.700 0.305 0.000 1.598 229 T CA 0.083 62.283 62.100 0.166 0.000 1.043 229 T CB 0.940 69.939 68.868 0.218 0.000 1.447 229 T HN 2.073 nan 8.240 nan 0.000 0.491 230 F N 1.937 121.927 119.950 0.067 0.000 2.703 230 F HA 0.790 5.318 4.527 0.002 0.000 0.308 230 F C -2.489 173.403 175.800 0.152 0.000 1.126 230 F CA -1.352 56.706 58.000 0.097 0.000 0.959 230 F CB 0.655 39.650 39.000 -0.009 0.000 1.297 230 F HN 0.710 nan 8.300 nan 0.000 0.441 231 Y N 1.762 122.162 120.300 0.167 0.000 2.567 231 Y HA 0.847 5.399 4.550 0.003 0.000 0.333 231 Y C -0.858 175.025 175.900 -0.028 0.000 1.106 231 Y CA -0.740 57.374 58.100 0.023 0.000 1.157 231 Y CB 2.219 40.693 38.460 0.022 0.000 1.277 231 Y HN 0.922 nan 8.280 nan 0.000 0.490 232 S N 1.857 117.082 115.700 -0.792 0.000 2.537 232 S HA 0.602 5.074 4.470 0.002 0.000 0.271 232 S C -1.704 172.313 174.600 -0.972 0.000 1.148 232 S CA -1.226 56.561 58.200 -0.689 0.000 0.868 232 S CB 2.259 65.371 63.200 -0.147 0.000 1.115 232 S HN 0.619 nan 8.310 nan 0.000 0.461 233 E N 0.752 120.436 120.200 -0.860 0.000 2.314 233 E HA 0.658 5.009 4.350 0.002 0.000 0.272 233 E C -1.140 175.337 176.600 -0.205 0.000 0.884 233 E CA -0.848 55.289 56.400 -0.439 0.000 0.753 233 E CB 2.357 31.981 29.700 -0.127 0.000 1.213 233 E HN 0.764 nan 8.360 nan 0.000 0.432 234 T N 0.202 114.691 114.554 -0.108 0.000 2.863 234 T HA 0.580 4.931 4.350 0.002 0.000 0.285 234 T C -0.444 174.246 174.700 -0.016 0.000 1.009 234 T CA -0.943 61.116 62.100 -0.067 0.000 0.989 234 T CB 1.233 70.044 68.868 -0.094 0.000 1.004 234 T HN 0.318 nan 8.240 nan 0.000 0.455 235 R N 2.249 122.740 120.500 -0.015 0.000 2.360 235 R HA 0.406 4.747 4.340 0.002 0.000 0.318 235 R C -0.072 176.204 176.300 -0.041 0.000 0.950 235 R CA -0.884 55.216 56.100 0.000 0.000 0.837 235 R CB 1.148 31.465 30.300 0.030 0.000 1.165 235 R HN 0.868 nan 8.270 nan 0.000 0.458 236 K N 1.756 122.151 120.400 -0.009 0.000 3.012 236 K HA -0.292 4.029 4.320 0.002 0.000 0.259 236 K C 0.577 177.180 176.600 0.006 0.000 0.989 236 K CA 1.112 57.406 56.287 0.012 0.000 0.728 236 K CB -0.810 31.669 32.500 -0.036 0.000 1.260 236 K HN 0.652 nan 8.250 nan 0.000 0.480 237 M N -0.718 118.866 119.600 -0.026 0.000 2.999 237 M HA 0.007 4.488 4.480 0.002 0.000 0.246 237 M C -0.030 176.317 176.300 0.078 0.000 1.478 237 M CA 0.563 55.814 55.300 -0.082 0.000 1.243 237 M CB 0.991 33.400 32.600 -0.318 0.000 1.213 237 M HN 0.066 nan 8.290 nan 0.000 0.564 238 T N 5.239 119.792 114.554 -0.001 0.000 2.765 238 T HA 0.129 4.481 4.350 0.002 0.000 0.284 238 T C -2.491 172.147 174.700 -0.103 0.000 0.946 238 T CA -0.703 61.370 62.100 -0.046 0.000 1.185 238 T CB -0.077 68.767 68.868 -0.040 0.000 0.887 238 T HN 0.323 nan 8.240 nan 0.000 0.532 239 P HA -0.004 nan 4.420 nan 0.000 0.257 239 P C -0.669 176.532 177.300 -0.164 0.000 1.162 239 P CA 0.065 62.937 63.100 -0.379 0.000 0.762 239 P CB 0.447 31.920 31.700 -0.378 0.000 0.753 240 I N 2.667 123.174 120.570 -0.105 0.000 2.689 240 I HA 0.199 4.371 4.170 0.002 0.000 0.299 240 I C 1.473 177.583 176.117 -0.011 0.000 1.059 240 I CA -0.590 60.693 61.300 -0.028 0.000 1.055 240 I CB 2.089 40.099 38.000 0.017 0.000 1.243 240 I HN 0.360 nan 8.210 nan 0.000 0.425 249 G N -0.640 108.223 108.800 0.106 0.000 2.489 249 G HA2 0.539 4.500 3.960 0.002 0.000 0.291 249 G HA3 0.539 4.500 3.960 0.002 0.000 0.291 249 G C -0.797 174.258 174.900 0.258 0.000 1.487 249 G CA -0.684 44.545 45.100 0.215 0.000 0.795 249 G HN 0.600 nan 8.290 nan 0.000 0.513 250 F N 0.788 120.755 119.950 0.030 0.000 2.413 250 F HA 0.219 4.747 4.527 0.002 0.000 0.416 250 F C 1.518 177.323 175.800 0.008 0.000 0.949 250 F CA 0.443 58.457 58.000 0.024 0.000 1.162 250 F CB -0.292 38.729 39.000 0.034 0.000 0.897 250 F HN 0.702 nan 8.300 nan 0.000 0.540 251 A N 3.953 126.852 122.820 0.132 0.000 2.488 251 A HA 0.112 4.433 4.320 0.002 0.000 0.249 251 A C 1.300 178.927 177.584 0.072 0.000 1.083 251 A CA -0.157 51.926 52.037 0.077 0.000 0.768 251 A CB -0.096 18.925 19.000 0.035 0.000 1.017 251 A HN 0.883 nan 8.150 nan 0.000 0.496 252 N N 0.527 119.261 118.700 0.057 0.000 2.104 252 N HA -0.094 4.647 4.740 0.002 0.000 0.190 252 N C 0.749 176.280 175.510 0.036 0.000 1.024 252 N CA 1.704 54.780 53.050 0.044 0.000 0.853 252 N CB 0.060 38.570 38.487 0.039 0.000 1.008 252 N HN 0.649 nan 8.380 nan 0.000 0.424 253 K N -0.847 119.574 120.400 0.034 0.000 2.548 253 K HA 0.335 4.656 4.320 0.002 0.000 0.282 253 K C -1.547 175.063 176.600 0.016 0.000 1.006 253 K CA -0.375 55.930 56.287 0.030 0.000 0.892 253 K CB 1.675 34.204 32.500 0.048 0.000 1.499 253 K HN 0.141 nan 8.250 nan 0.000 0.433 254 T N -1.107 113.444 114.554 -0.005 0.000 2.786 254 T HA 0.516 4.868 4.350 0.002 0.000 0.316 254 T C -1.376 173.276 174.700 -0.080 0.000 1.503 254 T CA -0.903 61.179 62.100 -0.030 0.000 1.019 254 T CB 1.886 70.725 68.868 -0.049 0.000 1.415 254 T HN 0.463 nan 8.240 nan 0.000 0.496 255 Q N 0.682 120.426 119.800 -0.093 0.000 2.315 255 Q HA 0.596 4.938 4.340 0.002 0.000 0.273 255 Q C -1.306 174.599 176.000 -0.159 0.000 1.053 255 Q CA -0.941 54.748 55.803 -0.190 0.000 0.817 255 Q CB 2.357 31.135 28.738 0.067 0.000 1.326 255 Q HN 0.731 nan 8.270 nan 0.000 0.423 256 N N 1.929 120.452 118.700 -0.294 0.000 2.331 256 N HA 0.588 5.330 4.740 0.002 0.000 0.280 256 N C -1.738 173.647 175.510 -0.208 0.000 1.155 256 N CA -0.509 52.422 53.050 -0.199 0.000 0.822 256 N CB 2.439 40.796 38.487 -0.217 0.000 1.619 256 N HN 0.420 nan 8.380 nan 0.000 0.476 257 F N 0.654 120.396 119.950 -0.347 0.000 2.588 257 F HA 0.444 4.972 4.527 0.002 0.000 0.314 257 F C -1.270 174.247 175.800 -0.472 0.000 1.134 257 F CA -0.414 57.385 58.000 -0.336 0.000 0.961 257 F CB 1.792 40.768 39.000 -0.042 0.000 1.239 257 F HN 0.412 nan 8.300 nan 0.000 0.448 258 E N 3.610 122.753 120.200 -1.761 0.000 2.317 258 E HA 0.831 5.182 4.350 0.002 0.000 0.270 258 E C -1.554 174.420 176.600 -1.045 0.000 0.885 258 E CA -1.318 54.363 56.400 -1.198 0.000 0.760 258 E CB 2.328 31.539 29.700 -0.815 0.000 1.227 258 E HN 0.821 nan 8.360 nan 0.000 0.434 259 A N 1.620 124.166 122.820 -0.457 0.000 2.539 259 A HA 0.781 5.103 4.320 0.002 0.000 0.296 259 A C -1.513 176.146 177.584 0.126 0.000 1.073 259 A CA -0.550 51.431 52.037 -0.094 0.000 0.700 259 A CB 1.860 20.927 19.000 0.113 0.000 1.296 259 A HN 0.313 nan 8.150 nan 0.000 0.405 260 V N 0.505 120.530 119.914 0.185 0.000 2.697 260 V HA 0.666 4.787 4.120 0.002 0.000 0.300 260 V C -0.350 175.878 176.094 0.224 0.000 1.115 260 V CA 0.046 62.502 62.300 0.259 0.000 0.912 260 V CB 1.713 33.761 31.823 0.375 0.000 1.024 260 V HN 1.673 nan 8.190 nan 0.000 0.431 261 A N 5.374 128.307 122.820 0.189 0.000 2.319 261 A HA 0.922 5.243 4.320 0.002 0.000 0.310 261 A C -0.726 176.964 177.584 0.177 0.000 1.152 261 A CA -0.526 51.614 52.037 0.171 0.000 0.783 261 A CB 1.330 20.402 19.000 0.121 0.000 1.184 261 A HN 0.755 nan 8.150 nan 0.000 0.474 262 Q N 0.809 120.730 119.800 0.203 0.000 2.379 262 Q HA 0.503 4.844 4.340 0.002 0.000 0.278 262 Q C -2.040 174.037 176.000 0.129 0.000 1.068 262 Q CA -0.655 55.239 55.803 0.151 0.000 0.816 262 Q CB 2.907 31.702 28.738 0.095 0.000 1.387 262 Q HN 0.729 nan 8.270 nan 0.000 0.413 263 Y N 1.121 121.399 120.300 -0.036 0.000 2.406 263 Y HA 0.317 4.868 4.550 0.002 0.000 0.340 263 Y C -1.210 174.546 175.900 -0.241 0.000 0.975 263 Y CA -0.637 57.365 58.100 -0.163 0.000 1.056 263 Y CB 2.260 40.567 38.460 -0.256 0.000 1.210 263 Y HN 0.617 nan 8.280 nan 0.000 0.448 264 Q N 5.252 124.477 119.800 -0.958 0.000 2.372 264 Q HA 0.416 4.757 4.340 0.002 0.000 0.259 264 Q C -1.658 173.954 176.000 -0.647 0.000 0.993 264 Q CA -0.357 55.124 55.803 -0.535 0.000 0.854 264 Q CB 0.474 28.975 28.738 -0.394 0.000 1.231 264 Q HN 0.598 nan 8.270 nan 0.000 0.462 265 F N 1.765 121.592 119.950 -0.205 0.000 2.480 265 F HA 0.035 4.564 4.527 0.002 0.000 0.319 265 F C 1.437 177.075 175.800 -0.270 0.000 1.230 265 F CA 0.371 58.237 58.000 -0.225 0.000 1.285 265 F CB 0.590 39.147 39.000 -0.738 0.000 1.208 265 F HN 0.742 nan 8.300 nan 0.000 0.579 266 D N 0.348 120.827 120.400 0.133 0.000 2.144 266 D HA -0.198 4.443 4.640 0.002 0.000 0.200 266 D C 1.993 178.359 176.300 0.110 0.000 0.978 266 D CA 1.553 55.620 54.000 0.113 0.000 0.833 266 D CB -0.131 40.791 40.800 0.204 0.000 0.961 266 D HN 0.369 nan 8.370 nan 0.000 0.470 267 F N -1.493 118.553 119.950 0.159 0.000 2.171 267 F HA 0.242 4.771 4.527 0.002 0.000 0.300 267 F C 1.885 177.700 175.800 0.025 0.000 1.090 267 F CA 1.064 59.136 58.000 0.120 0.000 1.293 267 F CB -0.755 38.338 39.000 0.156 0.000 1.013 267 F HN 0.047 nan 8.300 nan 0.000 0.486 268 G N -0.165 108.457 108.800 -0.297 0.000 3.246 268 G HA2 -0.045 3.916 3.960 0.002 0.000 0.218 268 G HA3 -0.045 3.916 3.960 0.002 0.000 0.218 268 G C -0.380 174.271 174.900 -0.415 0.000 0.978 268 G CA -0.191 44.639 45.100 -0.450 0.000 0.825 268 G HN 0.363 nan 8.290 nan 0.000 0.546 269 L N 1.861 122.888 121.223 -0.325 0.000 2.397 269 L HA 0.735 5.077 4.340 0.002 0.000 0.271 269 L C 0.660 177.535 176.870 0.009 0.000 1.148 269 L CA -0.185 54.627 54.840 -0.045 0.000 0.825 269 L CB 0.801 42.923 42.059 0.106 0.000 1.117 269 L HN 0.180 nan 8.230 nan 0.000 0.456 270 R N 5.517 126.022 120.500 0.008 0.000 2.547 270 R HA 0.422 4.764 4.340 0.002 0.000 0.280 270 R C -2.633 173.710 176.300 0.071 0.000 1.630 270 R CA -1.657 54.458 56.100 0.024 0.000 1.470 270 R CB 0.817 31.110 30.300 -0.011 0.000 1.178 270 R HN 0.451 nan 8.270 nan 0.000 0.591 271 P HA 0.019 nan 4.420 nan 0.000 0.269 271 P C -1.016 176.352 177.300 0.113 0.000 1.215 271 P CA 0.046 63.236 63.100 0.148 0.000 0.780 271 P CB 1.163 32.990 31.700 0.213 0.000 0.898 272 S N 1.963 117.717 115.700 0.090 0.000 2.548 272 S HA 0.667 5.138 4.470 0.002 0.000 0.276 272 S C -1.524 173.088 174.600 0.021 0.000 1.129 272 S CA -0.649 57.593 58.200 0.071 0.000 0.931 272 S CB 0.352 63.593 63.200 0.069 0.000 1.068 272 S HN 0.175 nan 8.310 nan 0.000 0.480 273 L N 3.025 124.263 121.223 0.025 0.000 2.362 273 L HA 0.940 5.281 4.340 0.002 0.000 0.271 273 L C 0.438 177.285 176.870 -0.037 0.000 1.002 273 L CA 0.116 54.944 54.840 -0.020 0.000 0.818 273 L CB 2.163 44.240 42.059 0.030 0.000 1.298 273 L HN 1.069 nan 8.230 nan 0.000 0.420 274 G N 0.972 109.685 108.800 -0.145 0.000 2.660 274 G HA2 0.513 4.474 3.960 0.002 0.000 0.290 274 G HA3 0.513 4.474 3.960 0.002 0.000 0.290 274 G C -2.598 172.310 174.900 0.013 0.000 1.432 274 G CA -0.368 44.697 45.100 -0.058 0.000 0.807 274 G HN 0.335 nan 8.290 nan 0.000 0.485 275 Y N -0.166 120.111 120.300 -0.039 0.000 2.534 275 Y HA 0.727 5.278 4.550 0.002 0.000 0.345 275 Y C -1.485 174.295 175.900 -0.201 0.000 1.031 275 Y CA -1.183 56.851 58.100 -0.110 0.000 1.022 275 Y CB 2.329 40.782 38.460 -0.011 0.000 1.292 275 Y HN 0.563 nan 8.280 nan 0.000 0.459 276 V N 6.583 125.757 119.914 -1.233 0.000 2.623 276 V HA 0.565 4.686 4.120 0.002 0.000 0.304 276 V C -1.540 173.996 176.094 -0.930 0.000 1.054 276 V CA -0.669 61.056 62.300 -0.958 0.000 0.882 276 V CB 1.736 33.027 31.823 -0.886 0.000 1.002 276 V HN 0.698 nan 8.190 nan 0.000 0.424 277 L N 4.172 125.040 121.223 -0.593 0.000 2.410 277 L HA 0.907 5.248 4.340 0.002 0.000 0.270 277 L C -0.634 176.144 176.870 -0.154 0.000 0.983 277 L CA 0.233 54.903 54.840 -0.282 0.000 0.822 277 L CB 2.209 44.233 42.059 -0.059 0.000 1.285 277 L HN 0.613 nan 8.230 nan 0.000 0.409 278 S N 4.036 119.682 115.700 -0.089 0.000 2.614 278 S HA 0.666 5.138 4.470 0.002 0.000 0.288 278 S C -1.268 173.320 174.600 -0.019 0.000 1.137 278 S CA -0.640 57.524 58.200 -0.060 0.000 0.992 278 S CB 0.884 64.049 63.200 -0.058 0.000 1.026 278 S HN 0.729 nan 8.310 nan 0.000 0.486 279 K N 3.318 123.713 120.400 -0.007 0.000 2.535 279 K HA 0.593 4.914 4.320 0.002 0.000 0.253 279 K C 0.237 176.845 176.600 0.013 0.000 0.953 279 K CA -0.492 55.804 56.287 0.015 0.000 0.863 279 K CB 1.114 33.637 32.500 0.038 0.000 1.111 279 K HN 0.700 nan 8.250 nan 0.000 0.431 280 G N 3.073 111.882 108.800 0.015 0.000 2.441 280 G HA2 0.209 4.171 3.960 0.002 0.000 0.243 280 G HA3 0.209 4.171 3.960 0.002 0.000 0.243 280 G C -0.894 174.021 174.900 0.026 0.000 1.281 280 G CA -0.071 45.039 45.100 0.017 0.000 0.854 280 G HN 0.492 nan 8.290 nan 0.000 0.560 281 K N 0.828 121.245 120.400 0.028 0.000 2.501 281 K HA 0.376 4.697 4.320 0.002 0.000 0.252 281 K C -0.213 176.408 176.600 0.036 0.000 0.934 281 K CA -0.568 55.740 56.287 0.035 0.000 0.797 281 K CB 1.579 34.105 32.500 0.043 0.000 1.270 281 K HN 0.461 nan 8.250 nan 0.000 0.431 282 D N 2.118 122.539 120.400 0.035 0.000 2.811 282 D HA -0.215 4.426 4.640 0.002 0.000 0.231 282 D C -0.816 175.504 176.300 0.032 0.000 1.157 282 D CA 0.633 54.653 54.000 0.033 0.000 0.716 282 D CB -0.985 39.836 40.800 0.035 0.000 1.077 282 D HN 0.515 nan 8.370 nan 0.000 0.428 283 I N 0.998 121.588 120.570 0.032 0.000 2.683 283 I HA -0.052 4.120 4.170 0.002 0.000 0.286 283 I C 1.752 177.888 176.117 0.031 0.000 1.175 283 I CA 0.459 61.779 61.300 0.034 0.000 1.429 283 I CB 0.557 38.576 38.000 0.032 0.000 1.371 283 I HN 0.052 nan 8.210 nan 0.000 0.569 284 E N 5.206 125.426 120.200 0.034 0.000 2.413 284 E HA -0.036 4.315 4.350 0.002 0.000 0.204 284 E C 1.064 177.681 176.600 0.028 0.000 1.275 284 E CA 0.456 56.875 56.400 0.031 0.000 1.090 284 E CB -0.185 29.536 29.700 0.034 0.000 1.145 284 E HN 0.980 nan 8.360 nan 0.000 0.472 285 G N -0.423 108.392 108.800 0.026 0.000 4.258 285 G HA2 -0.053 3.909 3.960 0.002 0.000 0.208 285 G HA3 -0.053 3.909 3.960 0.002 0.000 0.208 285 G C 0.801 175.714 174.900 0.021 0.000 0.777 285 G CA -0.397 44.716 45.100 0.023 0.000 0.836 285 G HN 0.235 nan 8.290 nan 0.000 0.499 286 I N 1.377 121.961 120.570 0.023 0.000 4.082 286 I HA 0.330 4.502 4.170 0.002 0.000 0.337 286 I C 1.767 177.897 176.117 0.021 0.000 1.352 286 I CA 0.565 61.877 61.300 0.021 0.000 1.097 286 I CB 0.542 38.556 38.000 0.022 0.000 1.048 286 I HN 0.405 nan 8.210 nan 0.000 0.393 287 G N 2.502 111.315 108.800 0.023 0.000 2.556 287 G HA2 -0.256 3.706 3.960 0.002 0.000 0.283 287 G HA3 -0.256 3.706 3.960 0.002 0.000 0.283 287 G C -0.492 174.423 174.900 0.025 0.000 1.177 287 G CA 0.091 45.205 45.100 0.023 0.000 0.978 287 G HN 0.369 nan 8.290 nan 0.000 0.554 288 D N 1.707 122.122 120.400 0.025 0.000 2.461 288 D HA 0.569 5.211 4.640 0.002 0.000 0.240 288 D C 0.022 176.336 176.300 0.025 0.000 1.094 288 D CA -0.287 53.728 54.000 0.026 0.000 0.868 288 D CB 1.860 42.678 40.800 0.029 0.000 1.062 288 D HN 0.454 nan 8.370 nan 0.000 0.530 289 E N 0.913 121.127 120.200 0.023 0.000 2.250 289 E HA 0.287 4.638 4.350 0.002 0.000 0.269 289 E C -0.887 175.727 176.600 0.023 0.000 1.018 289 E CA -0.591 55.822 56.400 0.022 0.000 0.873 289 E CB 0.985 30.697 29.700 0.020 0.000 1.134 289 E HN 0.059 nan 8.360 nan 0.000 0.403 290 D N 1.623 122.037 120.400 0.024 0.000 2.341 290 D HA 0.108 4.749 4.640 0.002 0.000 0.245 290 D C 0.468 176.778 176.300 0.018 0.000 1.106 290 D CA -0.203 53.810 54.000 0.023 0.000 0.905 290 D CB 0.865 41.683 40.800 0.030 0.000 1.202 290 D HN 0.253 nan 8.370 nan 0.000 0.426 291 L N 1.402 122.631 121.223 0.010 0.000 2.298 291 L HA 0.178 4.520 4.340 0.002 0.000 0.209 291 L C -0.018 176.862 176.870 0.016 0.000 1.084 291 L CA 0.825 55.670 54.840 0.008 0.000 0.816 291 L CB 0.340 42.397 42.059 -0.003 0.000 0.967 291 L HN 0.219 nan 8.230 nan 0.000 0.460 292 V N -0.446 119.474 119.914 0.010 0.000 2.668 292 V HA 0.390 4.511 4.120 0.002 0.000 0.304 292 V C -0.906 175.185 176.094 -0.004 0.000 1.071 292 V CA -0.872 61.452 62.300 0.039 0.000 0.894 292 V CB 1.874 33.716 31.823 0.033 0.000 1.008 292 V HN 0.276 nan 8.190 nan 0.000 0.425 293 N N 3.552 122.286 118.700 0.056 0.000 2.629 293 N HA 0.586 5.328 4.740 0.002 0.000 0.277 293 N C -1.643 173.921 175.510 0.090 0.000 1.188 293 N CA -0.491 52.553 53.050 -0.010 0.000 0.835 293 N CB 1.342 39.864 38.487 0.059 0.000 1.420 293 N HN 0.795 nan 8.380 nan 0.000 0.542 294 Y N 1.357 121.603 120.300 -0.091 0.000 2.609 294 Y HA 0.615 5.166 4.550 0.003 0.000 0.336 294 Y C -1.560 174.355 175.900 0.025 0.000 1.129 294 Y CA -1.151 56.927 58.100 -0.036 0.000 1.040 294 Y CB 0.875 39.276 38.460 -0.097 0.000 1.310 294 Y HN 0.072 nan 8.280 nan 0.000 0.460 295 I N 2.738 123.425 120.570 0.195 0.000 2.437 295 I HA 0.273 4.445 4.170 0.002 0.000 0.298 295 I C -0.690 175.490 176.117 0.104 0.000 0.984 295 I CA -0.540 60.851 61.300 0.151 0.000 1.214 295 I CB 1.440 39.488 38.000 0.080 0.000 1.365 295 I HN 0.682 nan 8.210 nan 0.000 0.469 296 D N 6.053 126.451 120.400 -0.004 0.000 2.308 296 D HA 0.432 5.074 4.640 0.002 0.000 0.242 296 D C -1.408 174.813 176.300 -0.131 0.000 1.059 296 D CA -0.260 53.701 54.000 -0.065 0.000 0.830 296 D CB 2.057 42.643 40.800 -0.356 0.000 1.161 296 D HN 0.156 nan 8.370 nan 0.000 0.494 297 V N 2.712 122.613 119.914 -0.022 0.000 2.604 297 V HA 0.888 5.009 4.120 0.002 0.000 0.305 297 V C 0.783 176.945 176.094 0.114 0.000 1.043 297 V CA -0.344 61.973 62.300 0.027 0.000 0.888 297 V CB 1.425 33.284 31.823 0.060 0.000 0.995 297 V HN 0.818 nan 8.190 nan 0.000 0.429 298 G N 2.375 111.240 108.800 0.108 0.000 2.427 298 G HA2 0.864 4.826 3.960 0.002 0.000 0.306 298 G HA3 0.864 4.826 3.960 0.002 0.000 0.306 298 G C -1.518 173.462 174.900 0.133 0.000 1.280 298 G CA 0.130 45.324 45.100 0.157 0.000 0.837 298 G HN 1.508 nan 8.290 nan 0.000 0.482 299 A N -0.796 122.114 122.820 0.151 0.000 2.583 299 A HA 0.852 5.174 4.320 0.002 0.000 0.298 299 A C -0.292 177.351 177.584 0.099 0.000 1.055 299 A CA 0.460 52.562 52.037 0.108 0.000 0.714 299 A CB 1.049 20.116 19.000 0.110 0.000 1.277 299 A HN 2.207 nan 8.150 nan 0.000 0.406 300 T N -0.949 113.587 114.554 -0.031 0.000 2.925 300 T HA 0.654 5.006 4.350 0.002 0.000 0.285 300 T C -0.668 173.880 174.700 -0.253 0.000 1.021 300 T CA -0.461 61.570 62.100 -0.115 0.000 1.042 300 T CB 1.287 69.979 68.868 -0.294 0.000 1.037 300 T HN 1.145 nan 8.240 nan 0.000 0.481 301 Y N 2.359 122.470 120.300 -0.315 0.000 2.342 301 Y HA 0.509 5.060 4.550 0.002 0.000 0.338 301 Y C -1.540 174.100 175.900 -0.434 0.000 0.965 301 Y CA -1.499 56.371 58.100 -0.383 0.000 1.159 301 Y CB 0.754 38.982 38.460 -0.386 0.000 1.157 301 Y HN 0.674 nan 8.280 nan 0.000 0.486 302 Y N 7.423 127.335 120.300 -0.647 0.000 2.454 302 Y HA 0.192 4.744 4.550 0.002 0.000 0.345 302 Y C 0.316 175.875 175.900 -0.568 0.000 0.970 302 Y CA -0.694 57.180 58.100 -0.378 0.000 1.204 302 Y CB 0.066 38.373 38.460 -0.255 0.000 1.122 302 Y HN 0.708 nan 8.280 nan 0.000 0.514 303 F N 1.257 121.186 119.950 -0.035 0.000 2.186 303 F HA -0.167 4.361 4.527 0.003 0.000 0.299 303 F C 0.708 176.547 175.800 0.065 0.000 1.090 303 F CA 1.096 59.157 58.000 0.102 0.000 1.307 303 F CB -0.049 39.090 39.000 0.231 0.000 1.019 303 F HN 0.572 nan 8.300 nan 0.000 0.489 304 N N -2.551 116.300 118.700 0.251 0.000 3.411 304 N HA 0.046 4.788 4.740 0.002 0.000 0.312 304 N C -0.070 175.480 175.510 0.065 0.000 1.454 304 N CA -0.802 52.323 53.050 0.125 0.000 0.863 304 N CB 0.174 38.737 38.487 0.127 0.000 1.747 304 N HN -0.261 nan 8.380 nan 0.000 0.474 305 K N -0.295 120.107 120.400 0.003 0.000 2.218 305 K HA -0.060 4.262 4.320 0.002 0.000 0.205 305 K C 0.590 177.167 176.600 -0.039 0.000 1.046 305 K CA 2.155 58.411 56.287 -0.052 0.000 0.933 305 K CB -0.428 32.044 32.500 -0.046 0.000 0.728 305 K HN 0.448 nan 8.250 nan 0.000 0.454 306 N N -0.945 117.760 118.700 0.007 0.000 2.571 306 N HA 0.039 4.780 4.740 0.002 0.000 0.195 306 N C 0.006 175.495 175.510 -0.035 0.000 1.040 306 N CA -0.130 52.880 53.050 -0.068 0.000 0.890 306 N CB 0.247 38.706 38.487 -0.046 0.000 1.233 306 N HN -0.051 nan 8.380 nan 0.000 0.435 307 M N 1.122 120.802 119.600 0.134 0.000 2.318 307 M HA 0.409 4.891 4.480 0.002 0.000 0.347 307 M C -0.874 175.659 176.300 0.389 0.000 1.175 307 M CA -0.650 54.773 55.300 0.205 0.000 1.075 307 M CB 1.032 33.710 32.600 0.131 0.000 1.614 307 M HN 0.208 nan 8.290 nan 0.000 0.456 308 S N 2.483 118.442 115.700 0.432 0.000 2.672 308 S HA 1.026 5.497 4.470 0.002 0.000 0.271 308 S C -1.383 173.545 174.600 0.546 0.000 1.171 308 S CA -0.496 58.046 58.200 0.569 0.000 0.817 308 S CB 1.113 64.500 63.200 0.312 0.000 1.150 308 S HN 1.326 nan 8.310 nan 0.000 0.478 309 A N 0.330 123.423 122.820 0.455 0.000 2.604 309 A HA 0.901 5.222 4.320 0.002 0.000 0.295 309 A C -1.233 176.561 177.584 0.350 0.000 1.067 309 A CA -0.804 51.475 52.037 0.403 0.000 0.683 309 A CB 0.906 20.153 19.000 0.412 0.000 1.281 309 A HN 1.994 nan 8.150 nan 0.000 0.407 310 F N -0.734 119.260 119.950 0.074 0.000 2.789 310 F HA 0.873 5.402 4.527 0.002 0.000 0.319 310 F C -1.352 174.475 175.800 0.046 0.000 1.168 310 F CA -1.279 56.742 58.000 0.035 0.000 0.934 310 F CB 1.314 40.321 39.000 0.011 0.000 1.375 310 F HN 0.982 nan 8.300 nan 0.000 0.480 311 V N 1.070 121.069 119.914 0.142 0.000 2.851 311 V HA 0.658 4.779 4.120 0.002 0.000 0.307 311 V C -2.145 174.096 176.094 0.245 0.000 1.129 311 V CA -0.057 62.251 62.300 0.012 0.000 0.932 311 V CB 1.727 33.558 31.823 0.013 0.000 1.024 311 V HN 1.014 nan 8.190 nan 0.000 0.426 312 D N 3.963 124.520 120.400 0.261 0.000 2.527 312 D HA 0.477 5.119 4.640 0.002 0.000 0.233 312 D C -2.032 174.543 176.300 0.458 0.000 1.063 312 D CA -0.104 54.114 54.000 0.363 0.000 0.880 312 D CB 2.173 43.166 40.800 0.323 0.000 1.457 312 D HN 0.532 nan 8.370 nan 0.000 0.475 313 Y N 2.151 122.621 120.300 0.284 0.000 2.373 313 Y HA 0.302 4.853 4.550 0.002 0.000 0.327 313 Y C -0.995 174.941 175.900 0.061 0.000 1.036 313 Y CA -1.204 56.999 58.100 0.173 0.000 1.265 313 Y CB 0.739 39.251 38.460 0.088 0.000 1.108 313 Y HN 0.287 nan 8.280 nan 0.000 0.471 314 K N 6.979 127.384 120.400 0.007 0.000 2.316 314 K HA 0.420 4.741 4.320 0.002 0.000 0.289 314 K C -0.863 175.567 176.600 -0.283 0.000 1.070 314 K CA -0.179 55.886 56.287 -0.370 0.000 0.928 314 K CB 0.274 32.048 32.500 -1.211 0.000 1.039 314 K HN 0.743 nan 8.250 nan 0.000 0.480 315 I N 4.791 125.192 120.570 -0.282 0.000 2.276 315 I HA 0.065 4.236 4.170 0.002 0.000 0.290 315 I C -0.032 176.040 176.117 -0.074 0.000 1.109 315 I CA -0.505 60.608 61.300 -0.312 0.000 1.229 315 I CB 0.512 38.268 38.000 -0.407 0.000 1.452 315 I HN 0.664 nan 8.210 nan 0.000 0.497 316 N N 3.682 122.345 118.700 -0.063 0.000 2.475 316 N HA 0.007 4.749 4.740 0.002 0.000 0.267 316 N C 0.732 176.259 175.510 0.029 0.000 1.169 316 N CA -0.053 53.004 53.050 0.011 0.000 0.947 316 N CB 0.740 39.211 38.487 -0.027 0.000 1.061 316 N HN 0.429 nan 8.380 nan 0.000 0.466 317 Q N 2.300 122.148 119.800 0.080 0.000 2.319 317 Q HA 0.279 4.621 4.340 0.002 0.000 0.202 317 Q C -0.856 175.187 176.000 0.070 0.000 0.896 317 Q CA -0.146 55.706 55.803 0.081 0.000 0.942 317 Q CB 0.255 29.079 28.738 0.143 0.000 1.083 317 Q HN 0.563 nan 8.270 nan 0.000 0.510 318 L N 1.428 122.686 121.223 0.058 0.000 2.395 318 L HA 0.244 4.585 4.340 0.002 0.000 0.269 318 L C -0.209 176.680 176.870 0.033 0.000 1.133 318 L CA -0.238 54.630 54.840 0.046 0.000 0.812 318 L CB 0.834 42.918 42.059 0.041 0.000 1.125 318 L HN 0.225 nan 8.230 nan 0.000 0.452 319 D N 0.570 120.987 120.400 0.029 0.000 2.383 319 D HA 0.164 4.805 4.640 0.002 0.000 0.248 319 D C 0.812 177.122 176.300 0.018 0.000 1.170 319 D CA -0.199 53.814 54.000 0.022 0.000 0.977 319 D CB 0.831 41.644 40.800 0.022 0.000 1.120 319 D HN 0.415 nan 8.370 nan 0.000 0.481 320 S N -0.640 115.069 115.700 0.016 0.000 2.377 320 S HA -0.123 4.348 4.470 0.002 0.000 0.223 320 S C 0.908 175.516 174.600 0.013 0.000 1.030 320 S CA 0.629 58.837 58.200 0.013 0.000 0.970 320 S CB -0.499 62.709 63.200 0.012 0.000 0.830 320 S HN 0.467 nan 8.310 nan 0.000 0.473 321 D N 2.290 122.698 120.400 0.014 0.000 2.332 321 D HA 0.037 4.678 4.640 0.002 0.000 0.244 321 D C 0.256 176.564 176.300 0.014 0.000 1.136 321 D CA 0.044 54.052 54.000 0.013 0.000 0.884 321 D CB -1.008 39.799 40.800 0.013 0.000 0.906 321 D HN 0.376 nan 8.370 nan 0.000 0.520 322 N N 1.862 120.571 118.700 0.015 0.000 2.332 322 N HA -0.119 4.623 4.740 0.002 0.000 0.274 322 N C 0.985 176.504 175.510 0.015 0.000 1.351 322 N CA 0.313 53.373 53.050 0.016 0.000 0.875 322 N CB 0.545 39.041 38.487 0.016 0.000 1.140 322 N HN 0.112 nan 8.380 nan 0.000 0.489 323 K N 3.071 123.481 120.400 0.016 0.000 2.211 323 K HA -0.093 4.228 4.320 0.002 0.000 0.204 323 K C 1.154 177.763 176.600 0.016 0.000 1.047 323 K CA 0.956 57.252 56.287 0.016 0.000 0.935 323 K CB 0.177 32.687 32.500 0.017 0.000 0.728 323 K HN 0.568 nan 8.250 nan 0.000 0.452 324 L N 1.116 122.349 121.223 0.015 0.000 2.685 324 L HA 0.071 4.413 4.340 0.002 0.000 0.233 324 L C -0.014 176.863 176.870 0.012 0.000 1.173 324 L CA -0.266 54.582 54.840 0.014 0.000 0.961 324 L CB -0.239 41.828 42.059 0.014 0.000 1.217 324 L HN 0.245 nan 8.230 nan 0.000 0.478 325 N N 1.357 120.065 118.700 0.012 0.000 2.699 325 N HA -0.219 4.522 4.740 0.002 0.000 0.256 325 N C 0.401 175.916 175.510 0.009 0.000 0.993 325 N CA 0.616 53.672 53.050 0.011 0.000 0.759 325 N CB -0.573 37.920 38.487 0.010 0.000 0.906 325 N HN 0.388 nan 8.380 nan 0.000 0.541 326 I N -0.241 120.335 120.570 0.010 0.000 3.545 326 I HA 0.093 4.265 4.170 0.002 0.000 0.207 326 I C 0.741 176.861 176.117 0.006 0.000 1.437 326 I CA -0.202 61.103 61.300 0.008 0.000 0.700 326 I CB 0.134 38.140 38.000 0.011 0.000 1.832 326 I HN 0.088 nan 8.210 nan 0.000 0.908 327 N N 0.635 119.336 118.700 0.002 0.000 2.572 327 N HA 0.123 4.865 4.740 0.002 0.000 0.287 327 N C -0.093 175.410 175.510 -0.011 0.000 1.136 327 N CA -0.377 52.670 53.050 -0.004 0.000 0.900 327 N CB 0.759 39.239 38.487 -0.011 0.000 1.484 327 N HN 0.496 nan 8.380 nan 0.000 0.526 328 N N 0.627 119.324 118.700 -0.004 0.000 2.515 328 N HA -0.061 4.680 4.740 0.002 0.000 0.191 328 N C -0.950 174.553 175.510 -0.011 0.000 1.182 328 N CA 0.345 53.394 53.050 -0.001 0.000 0.879 328 N CB 0.306 38.797 38.487 0.008 0.000 0.984 328 N HN 0.437 nan 8.380 nan 0.000 0.453 329 D N 2.130 122.516 120.400 -0.023 0.000 2.295 329 D HA 0.144 4.786 4.640 0.002 0.000 0.248 329 D C -0.119 176.147 176.300 -0.057 0.000 1.154 329 D CA -0.034 53.950 54.000 -0.026 0.000 0.857 329 D CB 1.201 41.990 40.800 -0.018 0.000 1.117 329 D HN 0.084 nan 8.370 nan 0.000 0.468 330 D N 1.299 121.685 120.400 -0.023 0.000 2.364 330 D HA 0.226 4.867 4.640 0.002 0.000 0.236 330 D C 0.437 176.706 176.300 -0.052 0.000 1.221 330 D CA 0.429 54.424 54.000 -0.009 0.000 0.891 330 D CB 0.889 41.784 40.800 0.158 0.000 1.190 330 D HN 0.307 nan 8.370 nan 0.000 0.449 331 I N -0.591 119.926 120.570 -0.088 0.000 2.775 331 I HA 0.275 4.446 4.170 0.002 0.000 0.295 331 I C -1.131 174.985 176.117 -0.003 0.000 1.287 331 I CA -0.958 60.258 61.300 -0.140 0.000 1.029 331 I CB 2.373 40.137 38.000 -0.394 0.000 1.282 331 I HN -0.091 nan 8.210 nan 0.000 0.426 332 V N 3.736 123.671 119.914 0.035 0.000 2.462 332 V HA 0.623 4.745 4.120 0.002 0.000 0.288 332 V C -0.042 176.115 176.094 0.105 0.000 1.020 332 V CA -0.476 61.867 62.300 0.071 0.000 0.857 332 V CB 1.607 33.344 31.823 -0.143 0.000 1.013 332 V HN 0.829 nan 8.190 nan 0.000 0.431 333 A N 4.784 127.707 122.820 0.171 0.000 2.290 333 A HA 0.878 5.200 4.320 0.002 0.000 0.310 333 A C -0.653 176.855 177.584 -0.127 0.000 1.202 333 A CA -0.476 51.615 52.037 0.090 0.000 0.837 333 A CB 1.414 20.438 19.000 0.039 0.000 1.139 333 A HN 0.652 nan 8.150 nan 0.000 0.509 334 V N 1.644 121.425 119.914 -0.221 0.000 2.735 334 V HA 0.888 5.009 4.120 0.002 0.000 0.310 334 V C 0.544 176.260 176.094 -0.629 0.000 1.061 334 V CA 0.605 62.635 62.300 -0.449 0.000 0.913 334 V CB 2.002 33.729 31.823 -0.159 0.000 1.005 334 V HN 1.544 nan 8.190 nan 0.000 0.428 335 G N 3.814 112.119 108.800 -0.826 0.000 2.441 335 G HA2 0.625 4.587 3.960 0.002 0.000 0.294 335 G HA3 0.625 4.587 3.960 0.002 0.000 0.294 335 G C -1.902 172.979 174.900 -0.032 0.000 1.393 335 G CA -0.755 44.128 45.100 -0.361 0.000 0.796 335 G HN 0.520 nan 8.290 nan 0.000 0.494 336 M N 0.107 119.790 119.600 0.140 0.000 2.572 336 M HA 0.622 5.104 4.480 0.002 0.000 0.299 336 M C -0.868 175.568 176.300 0.225 0.000 1.205 336 M CA -0.522 54.913 55.300 0.224 0.000 0.876 336 M CB 3.033 35.724 32.600 0.151 0.000 1.728 336 M HN 0.393 nan 8.290 nan 0.000 0.458 337 T N 1.552 116.245 114.554 0.232 0.000 2.864 337 T HA 0.396 4.748 4.350 0.002 0.000 0.299 337 T C -1.659 173.137 174.700 0.161 0.000 1.011 337 T CA -0.444 61.752 62.100 0.160 0.000 0.975 337 T CB 0.476 69.414 68.868 0.118 0.000 0.962 337 T HN 0.456 nan 8.240 nan 0.000 0.448 338 Y N 3.971 124.323 120.300 0.087 0.000 2.352 338 Y HA 0.608 5.159 4.550 0.002 0.000 0.326 338 Y C -0.074 175.912 175.900 0.144 0.000 1.166 338 Y CA -0.664 57.500 58.100 0.106 0.000 1.182 338 Y CB 0.972 39.485 38.460 0.089 0.000 1.216 338 Y HN 0.705 nan 8.280 nan 0.000 0.474 339 Q N 5.532 124.851 119.800 -0.801 0.000 2.479 339 Q HA 0.498 4.839 4.340 0.002 0.000 0.276 339 Q C -2.011 173.654 176.000 -0.558 0.000 0.989 339 Q CA -0.930 54.592 55.803 -0.469 0.000 0.864 339 Q CB 2.056 30.656 28.738 -0.230 0.000 1.444 339 Q HN 0.631 nan 8.270 nan 0.000 0.388 340 F N 0.000 119.767 119.950 -0.305 0.000 2.286 340 F HA 0.000 4.528 4.527 0.002 0.000 0.279 340 F CA 0.000 57.942 58.000 -0.096 0.000 1.383 340 F CB 0.000 39.063 39.000 0.105 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574