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 1v3x_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.129 176.117 0.020 0.000 1.063 16 I CA 0.000 61.308 61.300 0.014 0.000 1.566 16 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 17 V N 4.283 124.219 119.914 0.036 0.000 2.427 17 V HA 0.875 4.991 4.120 -0.007 0.000 0.286 17 V C 0.902 177.022 176.094 0.043 0.000 1.034 17 V CA 0.583 62.914 62.300 0.051 0.000 0.893 17 V CB 0.820 32.681 31.823 0.063 0.000 0.982 17 V HN 1.214 nan 8.190 nan 0.000 0.452 18 G N 3.603 112.428 108.800 0.043 0.000 2.562 18 G HA2 0.310 4.266 3.960 -0.007 0.000 0.250 18 G HA3 0.310 4.266 3.960 -0.007 0.000 0.250 18 G C 0.608 175.519 174.900 0.020 0.000 1.269 18 G CA -0.240 44.878 45.100 0.031 0.000 0.919 18 G HN 2.445 nan 8.290 nan 0.000 0.574 19 G N -1.805 107.004 108.800 0.016 0.000 2.641 19 G HA2 0.249 4.205 3.960 -0.007 0.000 0.254 19 G HA3 0.249 4.205 3.960 -0.007 0.000 0.254 19 G C -0.182 174.716 174.900 -0.003 0.000 1.315 19 G CA 1.473 46.577 45.100 0.006 0.000 0.907 19 G HN 1.766 nan 8.290 nan 0.000 0.572 20 Q N -0.450 119.341 119.800 -0.015 0.000 2.484 20 Q HA 0.561 4.897 4.340 -0.007 0.000 0.285 20 Q C -0.373 175.599 176.000 -0.046 0.000 1.097 20 Q CA -0.837 54.952 55.803 -0.023 0.000 0.802 20 Q CB 1.742 30.468 28.738 -0.020 0.000 1.444 20 Q HN 0.702 nan 8.270 nan 0.000 0.429 21 E N 0.300 120.470 120.200 -0.050 0.000 2.413 21 E HA 0.042 4.388 4.350 -0.007 0.000 0.263 21 E C -0.679 175.868 176.600 -0.089 0.000 1.015 21 E CA -0.091 56.264 56.400 -0.075 0.000 0.916 21 E CB 0.465 30.130 29.700 -0.059 0.000 0.947 21 E HN 0.411 nan 8.360 nan 0.000 0.440 22 c N 4.665 123.188 118.600 -0.128 0.000 2.648 22 c HA 0.079 4.644 4.570 -0.007 0.000 0.415 22 c C 0.797 174.817 174.090 -0.117 0.000 1.366 22 c CA -0.603 55.642 56.329 -0.140 0.000 1.756 22 c CB -0.729 41.663 42.510 -0.197 0.000 2.549 22 c HN 0.514 nan 8.230 nan 0.000 0.597 23 K N 1.715 122.054 120.400 -0.102 0.000 2.127 23 K HA 0.211 4.527 4.320 -0.007 0.000 0.240 23 K C -0.053 176.487 176.600 -0.099 0.000 1.024 23 K CA -0.533 55.705 56.287 -0.082 0.000 0.918 23 K CB 0.364 32.827 32.500 -0.061 0.000 1.108 23 K HN 0.612 nan 8.250 nan 0.000 0.485 24 D N -0.019 120.334 120.400 -0.078 0.000 2.531 24 D HA 0.100 4.735 4.640 -0.007 0.000 0.239 24 D C 1.046 177.281 176.300 -0.110 0.000 1.144 24 D CA 2.004 55.955 54.000 -0.082 0.000 0.869 24 D CB 0.074 40.840 40.800 -0.056 0.000 1.160 24 D HN 0.665 nan 8.370 nan 0.000 0.484 25 G N 3.515 112.228 108.800 -0.145 0.000 2.199 25 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.254 25 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.254 25 G C 1.010 175.739 174.900 -0.285 0.000 0.982 25 G CA 0.456 45.445 45.100 -0.185 0.000 0.632 25 G HN 0.577 nan 8.290 nan 0.000 0.529 26 E N -1.012 119.017 120.200 -0.286 0.000 2.318 26 E HA 0.165 4.511 4.350 -0.007 0.000 0.193 26 E C 0.698 176.962 176.600 -0.560 0.000 0.998 26 E CA 0.908 57.103 56.400 -0.342 0.000 0.859 26 E CB 0.169 29.740 29.700 -0.215 0.000 0.812 26 E HN 0.494 nan 8.360 nan 0.000 0.492 27 c N 1.590 119.827 118.600 -0.604 0.000 3.114 27 c HA 0.226 4.792 4.570 -0.007 0.000 0.215 27 c C -1.552 171.960 174.090 -0.963 0.000 1.759 27 c CA -1.013 54.831 56.329 -0.808 0.000 1.455 27 c CB 0.118 42.384 42.510 -0.406 0.000 2.528 27 c HN 0.293 nan 8.230 nan 0.000 0.511 28 P HA -0.060 nan 4.420 nan 0.000 0.229 28 P C 0.790 177.821 177.300 -0.448 0.000 1.160 28 P CA 1.120 63.818 63.100 -0.669 0.000 0.777 28 P CB -0.005 31.347 31.700 -0.580 0.000 0.814 29 W N -0.351 120.900 121.300 -0.083 0.000 3.256 29 W HA 0.394 5.050 4.660 -0.007 0.000 0.269 29 W C 0.606 177.122 176.519 -0.005 0.000 1.310 29 W CA -0.725 56.590 57.345 -0.050 0.000 1.673 29 W CB -1.581 27.846 29.460 -0.055 0.000 1.115 29 W HN -0.114 nan 8.180 nan 0.000 0.686 30 Q N 2.463 122.270 119.800 0.011 0.000 2.311 30 Q HA 0.445 4.781 4.340 -0.007 0.000 0.272 30 Q C -0.250 175.817 176.000 0.111 0.000 1.012 30 Q CA 0.322 56.179 55.803 0.089 0.000 0.891 30 Q CB 0.887 29.628 28.738 0.005 0.000 1.201 30 Q HN 0.262 nan 8.270 nan 0.000 0.391 31 A N 3.765 126.664 122.820 0.132 0.000 2.350 31 A HA 0.809 5.124 4.320 -0.007 0.000 0.318 31 A C -1.775 175.864 177.584 0.091 0.000 1.132 31 A CA -0.741 51.360 52.037 0.106 0.000 0.811 31 A CB 1.352 20.407 19.000 0.092 0.000 1.313 31 A HN 0.673 nan 8.150 nan 0.000 0.454 32 L N 1.018 122.259 121.223 0.030 0.000 2.406 32 L HA 0.535 4.871 4.340 -0.007 0.000 0.272 32 L C -1.255 175.522 176.870 -0.155 0.000 0.980 32 L CA -0.244 54.554 54.840 -0.070 0.000 0.831 32 L CB 1.491 43.458 42.059 -0.153 0.000 1.253 32 L HN 0.621 nan 8.230 nan 0.000 0.406 33 L N 6.357 127.370 121.223 -0.349 0.000 2.313 33 L HA 0.458 4.794 4.340 -0.007 0.000 0.282 33 L C 0.060 176.621 176.870 -0.515 0.000 1.092 33 L CA -0.380 54.175 54.840 -0.475 0.000 0.831 33 L CB 0.658 42.104 42.059 -1.021 0.000 1.159 33 L HN 0.614 nan 8.230 nan 0.000 0.442 34 I N 0.550 121.096 120.570 -0.040 0.000 2.474 34 I HA 0.471 4.637 4.170 -0.007 0.000 0.294 34 I C -0.298 176.053 176.117 0.391 0.000 1.005 34 I CA -0.939 60.425 61.300 0.106 0.000 1.113 34 I CB 1.813 39.837 38.000 0.040 0.000 1.289 34 I HN 0.551 nan 8.210 nan 0.000 0.436 35 N N 3.597 122.556 118.700 0.431 0.000 2.347 35 N HA 0.094 4.830 4.740 -0.007 0.000 0.253 35 N C 0.348 175.962 175.510 0.173 0.000 1.274 35 N CA -0.298 52.944 53.050 0.321 0.000 0.941 35 N CB 0.372 38.965 38.487 0.176 0.000 1.200 35 N HN 0.709 nan 8.380 nan 0.000 0.514 36 E N -1.200 119.069 120.200 0.114 0.000 2.219 36 E HA -0.215 4.131 4.350 -0.007 0.000 0.198 36 E C 1.397 178.026 176.600 0.049 0.000 0.998 36 E CA 1.893 58.332 56.400 0.065 0.000 0.818 36 E CB -0.276 29.448 29.700 0.041 0.000 0.741 36 E HN 0.858 nan 8.360 nan 0.000 0.477 37 E N 1.278 121.509 120.200 0.052 0.000 2.511 37 E HA -0.040 4.306 4.350 -0.007 0.000 0.196 37 E C 0.810 177.433 176.600 0.038 0.000 1.066 37 E CA 0.625 57.048 56.400 0.039 0.000 0.871 37 E CB -0.743 28.979 29.700 0.035 0.000 0.863 37 E HN 0.338 nan 8.360 nan 0.000 0.520 38 N N -1.503 117.228 118.700 0.051 0.000 2.754 38 N HA -0.146 4.590 4.740 -0.007 0.000 0.248 38 N C -0.256 175.266 175.510 0.019 0.000 1.093 38 N CA 1.490 54.558 53.050 0.031 0.000 0.699 38 N CB -1.739 36.753 38.487 0.008 0.000 1.016 38 N HN 0.965 nan 8.380 nan 0.000 0.552 39 E N -0.424 119.809 120.200 0.055 0.000 2.187 39 E HA 0.681 5.027 4.350 -0.007 0.000 0.268 39 E C 0.665 177.309 176.600 0.073 0.000 0.896 39 E CA -0.463 55.962 56.400 0.042 0.000 0.766 39 E CB 0.909 30.644 29.700 0.059 0.000 1.142 39 E HN 0.627 nan 8.360 nan 0.000 0.408 40 G N 0.562 109.345 108.800 -0.028 0.000 2.313 40 G HA2 0.388 4.344 3.960 -0.007 0.000 0.250 40 G HA3 0.388 4.344 3.960 -0.007 0.000 0.250 40 G C 0.405 175.321 174.900 0.027 0.000 1.281 40 G CA 0.439 45.483 45.100 -0.093 0.000 0.917 40 G HN 1.081 nan 8.290 nan 0.000 0.501 41 F N -0.357 119.567 119.950 -0.044 0.000 2.746 41 F HA 0.586 5.109 4.527 -0.005 0.000 0.313 41 F C 0.490 176.263 175.800 -0.044 0.000 1.095 41 F CA -1.288 56.690 58.000 -0.037 0.000 1.224 41 F CB 0.129 39.099 39.000 -0.049 0.000 1.060 41 F HN 0.471 nan 8.300 nan 0.000 0.584 42 c N 0.316 118.586 118.600 -0.551 0.000 3.321 42 c HA 0.768 5.334 4.570 -0.007 0.000 0.329 42 c C 0.562 174.477 174.090 -0.293 0.000 1.394 42 c CA -0.594 55.535 56.329 -0.334 0.000 1.291 42 c CB 1.212 43.486 42.510 -0.393 0.000 1.606 42 c HN 0.657 nan 8.230 nan 0.000 0.463 43 G N -0.167 108.555 108.800 -0.130 0.000 2.521 43 G HA2 0.794 4.750 3.960 -0.007 0.000 0.323 43 G HA3 0.794 4.750 3.960 -0.007 0.000 0.323 43 G C -0.359 174.512 174.900 -0.048 0.000 1.211 43 G CA 0.202 45.280 45.100 -0.036 0.000 0.979 43 G HN 1.332 nan 8.290 nan 0.000 0.490 44 G N -1.870 106.946 108.800 0.026 0.000 2.682 44 G HA2 0.575 4.531 3.960 -0.007 0.000 0.290 44 G HA3 0.575 4.531 3.960 -0.007 0.000 0.290 44 G C -1.284 173.689 174.900 0.121 0.000 1.425 44 G CA -0.397 44.737 45.100 0.057 0.000 0.807 44 G HN 0.658 nan 8.290 nan 0.000 0.482 45 T N 0.989 115.630 114.554 0.145 0.000 2.807 45 T HA 0.465 4.810 4.350 -0.007 0.000 0.279 45 T C 0.270 175.080 174.700 0.184 0.000 0.993 45 T CA -0.197 62.015 62.100 0.187 0.000 0.970 45 T CB 1.247 70.216 68.868 0.168 0.000 0.950 45 T HN 0.395 nan 8.240 nan 0.000 0.441 46 I N 3.887 124.583 120.570 0.211 0.000 2.517 46 I HA 0.094 4.259 4.170 -0.007 0.000 0.285 46 I C 0.960 177.184 176.117 0.178 0.000 1.106 46 I CA 0.096 61.511 61.300 0.192 0.000 1.402 46 I CB 0.603 38.716 38.000 0.187 0.000 1.399 46 I HN 0.594 nan 8.210 nan 0.000 0.535 47 L N 5.003 126.342 121.223 0.195 0.000 2.537 47 L HA 0.175 4.511 4.340 -0.007 0.000 0.224 47 L C 0.682 177.678 176.870 0.209 0.000 1.065 47 L CA 0.276 55.224 54.840 0.180 0.000 0.860 47 L CB 0.184 42.361 42.059 0.198 0.000 1.086 47 L HN 0.823 nan 8.230 nan 0.000 0.482 48 S N -2.106 113.768 115.700 0.290 0.000 2.655 48 S HA 0.071 4.537 4.470 -0.007 0.000 0.266 48 S C 0.388 175.197 174.600 0.348 0.000 1.149 48 S CA -0.337 58.083 58.200 0.367 0.000 0.818 48 S CB 1.010 64.427 63.200 0.362 0.000 1.130 48 S HN 0.269 nan 8.310 nan 0.000 0.476 49 E N 0.225 120.545 120.200 0.199 0.000 2.160 49 E HA -0.152 4.194 4.350 -0.007 0.000 0.195 49 E C 0.652 177.000 176.600 -0.421 0.000 0.991 49 E CA 1.509 57.718 56.400 -0.318 0.000 0.810 49 E CB -0.534 28.752 29.700 -0.690 0.000 0.742 49 E HN 0.590 nan 8.360 nan 0.000 0.466 50 F N -0.731 119.168 119.950 -0.085 0.000 2.731 50 F HA 0.290 4.813 4.527 -0.007 0.000 0.298 50 F C 0.095 175.591 175.800 -0.507 0.000 1.106 50 F CA -0.085 57.714 58.000 -0.334 0.000 1.329 50 F CB 0.515 39.234 39.000 -0.469 0.000 1.100 50 F HN -0.134 nan 8.300 nan 0.000 0.592 51 Y N 0.411 120.818 120.300 0.179 0.000 2.425 51 Y HA 0.549 5.094 4.550 -0.008 0.000 0.344 51 Y C -0.228 175.743 175.900 0.119 0.000 0.969 51 Y CA -1.274 56.910 58.100 0.140 0.000 1.052 51 Y CB 1.672 40.209 38.460 0.129 0.000 1.215 51 Y HN -0.366 nan 8.280 nan 0.000 0.451 52 I N 4.506 125.243 120.570 0.279 0.000 2.433 52 I HA 0.263 4.428 4.170 -0.007 0.000 0.292 52 I C -0.878 175.368 176.117 0.215 0.000 1.001 52 I CA -0.861 60.563 61.300 0.206 0.000 1.119 52 I CB 1.734 39.825 38.000 0.152 0.000 1.289 52 I HN 0.437 nan 8.210 nan 0.000 0.438 53 L N 5.875 127.211 121.223 0.187 0.000 2.292 53 L HA 0.639 4.975 4.340 -0.007 0.000 0.284 53 L C 0.092 177.035 176.870 0.122 0.000 1.065 53 L CA 0.791 55.735 54.840 0.173 0.000 0.806 53 L CB 1.461 43.628 42.059 0.179 0.000 1.175 53 L HN 0.797 nan 8.230 nan 0.000 0.431 54 T N 2.933 117.540 114.554 0.088 0.000 2.647 54 T HA 0.805 5.151 4.350 -0.007 0.000 0.295 54 T C -1.481 173.192 174.700 -0.045 0.000 1.126 54 T CA -0.080 62.026 62.100 0.010 0.000 1.040 54 T CB 1.156 70.000 68.868 -0.039 0.000 1.472 54 T HN 0.815 nan 8.240 nan 0.000 0.500 55 A N 0.566 123.302 122.820 -0.141 0.000 2.301 55 A HA 0.744 5.060 4.320 -0.007 0.000 0.312 55 A C 1.391 178.764 177.584 -0.352 0.000 1.182 55 A CA 0.200 52.108 52.037 -0.215 0.000 0.826 55 A CB 0.544 19.400 19.000 -0.240 0.000 1.134 55 A HN 1.171 nan 8.150 nan 0.000 0.501 56 A N 1.407 123.969 122.820 -0.430 0.000 1.940 56 A HA -0.200 4.115 4.320 -0.007 0.000 0.219 56 A C 1.811 178.920 177.584 -0.792 0.000 1.176 56 A CA 1.919 53.567 52.037 -0.648 0.000 0.631 56 A CB -1.047 17.417 19.000 -0.893 0.000 0.814 56 A HN 1.126 nan 8.150 nan 0.000 0.446 57 H N -1.918 116.680 119.070 -0.786 0.000 2.545 57 H HA -0.074 4.478 4.556 -0.007 0.000 0.282 57 H C 1.756 177.041 175.328 -0.072 0.000 1.020 57 H CA 1.352 57.171 56.048 -0.381 0.000 1.243 57 H CB -0.602 28.811 29.762 -0.582 0.000 1.377 57 H HN 0.422 nan 8.280 nan 0.000 0.581 58 c N 0.981 119.248 118.600 -0.555 0.000 2.464 58 c HA 0.062 4.628 4.570 -0.007 0.000 0.278 58 c C 2.908 176.891 174.090 -0.179 0.000 1.375 58 c CA 0.069 56.199 56.329 -0.331 0.000 1.761 58 c CB -0.855 41.444 42.510 -0.352 0.000 1.944 58 c HN 0.522 nan 8.230 nan 0.000 0.509 59 L N -0.922 120.112 121.223 -0.317 0.000 2.362 59 L HA -0.107 4.229 4.340 -0.007 0.000 0.219 59 L C 0.450 177.131 176.870 -0.316 0.000 1.134 59 L CA 1.041 55.690 54.840 -0.320 0.000 0.807 59 L CB -0.543 41.273 42.059 -0.405 0.000 0.927 59 L HN 0.431 nan 8.230 nan 0.000 0.447 60 Y N 0.860 121.121 120.300 -0.065 0.000 2.767 60 Y HA 0.433 4.983 4.550 0.000 0.000 0.354 60 Y C 1.156 176.999 175.900 -0.095 0.000 1.292 60 Y CA -0.998 57.083 58.100 -0.032 0.000 1.749 60 Y CB -0.653 37.825 38.460 0.030 0.000 1.841 60 Y HN 0.014 nan 8.280 nan 0.000 0.454 61 A N 1.045 123.587 122.820 -0.464 0.000 2.624 61 A HA 0.174 4.490 4.320 -0.007 0.000 0.231 61 A C 1.613 179.174 177.584 -0.038 0.000 1.034 61 A CA 0.836 52.668 52.037 -0.341 0.000 0.754 61 A CB 0.145 18.757 19.000 -0.647 0.000 0.953 61 A HN 0.777 nan 8.150 nan 0.000 0.509 62 K N 2.204 122.609 120.400 0.009 0.000 2.076 62 K HA 0.049 4.365 4.320 -0.007 0.000 0.204 62 K C 1.261 177.912 176.600 0.084 0.000 1.051 62 K CA 1.798 58.116 56.287 0.052 0.000 0.949 62 K CB -0.079 32.435 32.500 0.023 0.000 0.726 62 K HN 0.866 nan 8.250 nan 0.000 0.443 63 R N -0.518 120.033 120.500 0.085 0.000 2.534 63 R HA 0.600 4.936 4.340 -0.007 0.000 0.301 63 R C -1.352 175.060 176.300 0.186 0.000 0.961 63 R CA -0.849 55.277 56.100 0.042 0.000 0.871 63 R CB 1.044 31.346 30.300 0.003 0.000 1.170 63 R HN 0.442 nan 8.270 nan 0.000 0.446 64 F N 0.293 120.293 119.950 0.084 0.000 2.711 64 F HA 0.622 5.144 4.527 -0.008 0.000 0.313 64 F C -1.479 174.385 175.800 0.106 0.000 1.141 64 F CA -1.138 56.959 58.000 0.161 0.000 0.941 64 F CB 1.312 40.537 39.000 0.376 0.000 1.349 64 F HN 0.286 nan 8.300 nan 0.000 0.464 65 K N 0.622 121.195 120.400 0.289 0.000 2.346 65 K HA 0.826 5.142 4.320 -0.007 0.000 0.238 65 K C -1.762 174.995 176.600 0.262 0.000 1.039 65 K CA -1.325 55.055 56.287 0.154 0.000 0.861 65 K CB 2.691 35.240 32.500 0.081 0.000 1.278 65 K HN 0.495 nan 8.250 nan 0.000 0.460 66 V N 1.526 121.545 119.914 0.175 0.000 2.448 66 V HA 0.403 4.519 4.120 -0.007 0.000 0.295 66 V C -0.555 175.611 176.094 0.121 0.000 1.025 66 V CA -0.777 61.612 62.300 0.148 0.000 0.859 66 V CB 1.351 33.266 31.823 0.154 0.000 0.988 66 V HN 0.575 nan 8.190 nan 0.000 0.431 67 R N 3.300 123.838 120.500 0.062 0.000 2.346 67 R HA 0.748 5.084 4.340 -0.007 0.000 0.311 67 R C -0.654 175.687 176.300 0.068 0.000 0.983 67 R CA -0.363 55.767 56.100 0.049 0.000 0.880 67 R CB 1.647 31.929 30.300 -0.030 0.000 1.100 67 R HN 0.724 nan 8.270 nan 0.000 0.453 68 V N 1.174 121.149 119.914 0.102 0.000 3.019 68 V HA 0.833 4.948 4.120 -0.007 0.000 0.317 68 V C 0.724 176.863 176.094 0.076 0.000 1.094 68 V CA -0.059 62.298 62.300 0.094 0.000 1.000 68 V CB 1.527 33.411 31.823 0.103 0.000 1.060 68 V HN 0.914 nan 8.190 nan 0.000 0.443 69 G N 0.825 109.661 108.800 0.059 0.000 2.148 69 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.254 69 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.254 69 G C -0.136 174.792 174.900 0.047 0.000 0.981 69 G CA 0.551 45.674 45.100 0.038 0.000 0.670 69 G HN 1.125 nan 8.290 nan 0.000 0.528 70 D N -0.880 119.574 120.400 0.090 0.000 2.175 70 D HA 0.679 5.315 4.640 -0.007 0.000 0.248 70 D C 1.387 177.853 176.300 0.277 0.000 1.047 70 D CA -0.727 53.351 54.000 0.130 0.000 0.883 70 D CB 0.722 41.548 40.800 0.043 0.000 1.180 70 D HN 0.198 nan 8.370 nan 0.000 0.438 71 R N 1.525 122.161 120.500 0.228 0.000 2.576 71 R HA 0.148 4.484 4.340 -0.007 0.000 0.237 71 R C -0.151 176.296 176.300 0.246 0.000 0.917 71 R CA -0.242 55.974 56.100 0.194 0.000 1.002 71 R CB 0.575 30.895 30.300 0.033 0.000 1.428 71 R HN 0.249 nan 8.270 nan 0.000 0.603 72 N N 0.681 119.503 118.700 0.203 0.000 2.558 72 N HA 0.014 4.750 4.740 -0.007 0.000 0.285 72 N C 0.206 175.771 175.510 0.092 0.000 1.112 72 N CA -0.034 53.107 53.050 0.151 0.000 0.857 72 N CB 1.785 40.316 38.487 0.074 0.000 1.376 72 N HN -0.011 nan 8.380 nan 0.000 0.526 73 T N -1.180 113.416 114.554 0.070 0.000 3.072 73 T HA -0.031 4.315 4.350 -0.007 0.000 0.266 73 T C 1.142 175.833 174.700 -0.014 0.000 1.127 73 T CA 0.781 62.858 62.100 -0.038 0.000 1.107 73 T CB 0.043 68.841 68.868 -0.115 0.000 0.910 73 T HN 0.266 nan 8.240 nan 0.000 0.513 74 E N 0.319 120.528 120.200 0.014 0.000 2.285 74 E HA 0.263 4.609 4.350 -0.007 0.000 0.194 74 E C 1.182 177.786 176.600 0.007 0.000 0.997 74 E CA 0.933 57.340 56.400 0.011 0.000 0.845 74 E CB -0.092 29.620 29.700 0.020 0.000 0.782 74 E HN 1.020 nan 8.360 nan 0.000 0.491 75 Q N -0.254 119.552 119.800 0.009 0.000 2.423 75 Q HA 0.483 4.819 4.340 -0.007 0.000 0.278 75 Q C -0.744 175.257 176.000 0.002 0.000 1.097 75 Q CA -0.738 55.069 55.803 0.006 0.000 0.809 75 Q CB 1.364 30.108 28.738 0.010 0.000 1.391 75 Q HN 0.222 nan 8.270 nan 0.000 0.428 76 E N 0.970 121.169 120.200 -0.002 0.000 2.105 76 E HA 0.444 4.789 4.350 -0.007 0.000 0.285 76 E C 0.941 177.540 176.600 -0.001 0.000 1.055 76 E CA 0.352 56.750 56.400 -0.004 0.000 0.843 76 E CB 0.830 30.526 29.700 -0.007 0.000 1.067 76 E HN 0.951 nan 8.360 nan 0.000 0.398 77 E N 0.931 121.132 120.200 0.001 0.000 2.447 77 E HA 0.287 4.633 4.350 -0.007 0.000 0.195 77 E C 1.738 178.337 176.600 -0.002 0.000 1.028 77 E CA 0.808 57.209 56.400 0.001 0.000 0.876 77 E CB -0.248 29.455 29.700 0.004 0.000 0.885 77 E HN 0.929 nan 8.360 nan 0.000 0.500 78 G N -1.016 107.783 108.800 -0.003 0.000 2.284 78 G HA2 -0.189 3.766 3.960 -0.007 0.000 0.230 78 G HA3 -0.189 3.766 3.960 -0.007 0.000 0.230 78 G C 1.653 176.552 174.900 -0.002 0.000 1.021 78 G CA 0.492 45.590 45.100 -0.005 0.000 0.619 78 G HN 1.369 nan 8.290 nan 0.000 0.510 79 G N 0.441 109.242 108.800 0.002 0.000 2.813 79 G HA2 0.396 4.352 3.960 -0.007 0.000 0.209 79 G HA3 0.396 4.352 3.960 -0.007 0.000 0.209 79 G C 0.498 175.407 174.900 0.015 0.000 1.150 79 G CA 0.913 46.017 45.100 0.007 0.000 0.785 79 G HN 0.576 nan 8.290 nan 0.000 0.535 80 E N 0.181 120.387 120.200 0.010 0.000 2.383 80 E HA 0.541 4.887 4.350 -0.007 0.000 0.264 80 E C 0.074 176.682 176.600 0.012 0.000 1.050 80 E CA 0.307 56.715 56.400 0.013 0.000 0.896 80 E CB 1.310 31.009 29.700 -0.002 0.000 0.982 80 E HN 0.198 nan 8.360 nan 0.000 0.424 81 A N 2.172 125.012 122.820 0.035 0.000 2.408 81 A HA 0.500 4.816 4.320 -0.007 0.000 0.295 81 A C -1.057 176.538 177.584 0.018 0.000 1.040 81 A CA -0.787 51.255 52.037 0.008 0.000 0.707 81 A CB 1.118 20.164 19.000 0.077 0.000 1.235 81 A HN 0.358 nan 8.150 nan 0.000 0.418 82 V N 2.740 122.603 119.914 -0.084 0.000 2.509 82 V HA 0.382 4.498 4.120 -0.007 0.000 0.284 82 V C -0.380 175.571 176.094 -0.238 0.000 1.047 82 V CA -0.129 62.132 62.300 -0.066 0.000 0.952 82 V CB 0.963 32.753 31.823 -0.055 0.000 0.988 82 V HN 0.915 nan 8.190 nan 0.000 0.469 83 H N 1.932 120.998 119.070 -0.005 0.000 2.609 83 H HA 0.422 4.974 4.556 -0.007 0.000 0.344 83 H C -0.320 174.999 175.328 -0.014 0.000 1.040 83 H CA -0.593 55.448 56.048 -0.011 0.000 1.216 83 H CB 1.282 31.039 29.762 -0.008 0.000 1.529 83 H HN 0.674 nan 8.280 nan 0.000 0.519 84 E N 1.626 121.853 120.200 0.046 0.000 2.392 84 E HA 0.161 4.507 4.350 -0.007 0.000 0.264 84 E C -0.359 176.242 176.600 0.001 0.000 1.024 84 E CA -0.282 56.117 56.400 -0.001 0.000 0.903 84 E CB 1.023 30.707 29.700 -0.026 0.000 0.963 84 E HN 0.210 nan 8.360 nan 0.000 0.432 85 V N 3.121 122.985 119.914 -0.083 0.000 2.498 85 V HA -0.001 4.115 4.120 -0.007 0.000 0.279 85 V C 1.100 177.140 176.094 -0.091 0.000 1.048 85 V CA 0.201 62.442 62.300 -0.098 0.000 0.967 85 V CB 1.262 32.941 31.823 -0.240 0.000 0.988 85 V HN 0.834 nan 8.190 nan 0.000 0.473 86 E N 4.279 124.447 120.200 -0.054 0.000 2.132 86 E HA 0.098 4.444 4.350 -0.007 0.000 0.193 86 E C -0.075 176.495 176.600 -0.049 0.000 0.951 86 E CA 0.504 56.873 56.400 -0.052 0.000 0.843 86 E CB 0.750 30.421 29.700 -0.048 0.000 0.807 86 E HN 0.550 nan 8.360 nan 0.000 0.467 87 V N 1.687 121.583 119.914 -0.031 0.000 2.638 87 V HA 0.385 4.501 4.120 -0.007 0.000 0.306 87 V C -0.595 175.518 176.094 0.031 0.000 1.052 87 V CA -1.113 61.184 62.300 -0.004 0.000 0.885 87 V CB 1.810 33.639 31.823 0.010 0.000 0.999 87 V HN -0.059 nan 8.190 nan 0.000 0.424 88 V N 5.509 125.444 119.914 0.035 0.000 2.350 88 V HA 0.473 4.589 4.120 -0.007 0.000 0.276 88 V C -0.138 176.005 176.094 0.081 0.000 1.028 88 V CA -0.210 62.138 62.300 0.080 0.000 0.860 88 V CB 1.340 33.211 31.823 0.080 0.000 0.990 88 V HN 0.739 nan 8.190 nan 0.000 0.453 89 I N 5.099 125.737 120.570 0.114 0.000 2.361 89 I HA 0.385 4.551 4.170 -0.007 0.000 0.282 89 I C 0.258 176.518 176.117 0.239 0.000 1.075 89 I CA -0.271 61.101 61.300 0.120 0.000 1.205 89 I CB 0.709 38.726 38.000 0.029 0.000 1.406 89 I HN 0.501 nan 8.210 nan 0.000 0.481 90 K N 4.629 125.143 120.400 0.189 0.000 2.205 90 K HA 0.191 4.507 4.320 -0.007 0.000 0.279 90 K C 0.166 176.940 176.600 0.289 0.000 1.027 90 K CA -0.593 55.798 56.287 0.173 0.000 0.932 90 K CB 0.695 33.232 32.500 0.061 0.000 1.032 90 K HN 0.440 nan 8.250 nan 0.000 0.466 91 H N 4.040 123.171 119.070 0.102 0.000 3.004 91 H HA -0.045 4.507 4.556 -0.008 0.000 0.316 91 H C 0.637 176.012 175.328 0.077 0.000 1.014 91 H CA 0.459 56.498 56.048 -0.015 0.000 1.454 91 H CB 0.834 30.290 29.762 -0.510 0.000 1.472 91 H HN 0.756 nan 8.280 nan 0.000 0.571 92 N N 4.954 123.715 118.700 0.103 0.000 2.289 92 N HA -0.150 4.586 4.740 -0.007 0.000 0.184 92 N C 1.093 176.674 175.510 0.118 0.000 1.016 92 N CA 0.854 53.975 53.050 0.119 0.000 0.872 92 N CB -0.159 38.357 38.487 0.047 0.000 0.973 92 N HN 0.530 nan 8.380 nan 0.000 0.433 93 R N -0.678 119.903 120.500 0.134 0.000 2.320 93 R HA 0.134 4.470 4.340 -0.007 0.000 0.211 93 R C -0.195 176.014 176.300 -0.152 0.000 0.931 93 R CA -0.481 55.445 56.100 -0.291 0.000 1.071 93 R CB -0.285 29.315 30.300 -1.166 0.000 1.025 93 R HN 0.159 nan 8.270 nan 0.000 0.495 94 F N 1.419 121.383 119.950 0.023 0.000 2.572 94 F HA 0.008 4.533 4.527 -0.004 0.000 0.370 94 F C -0.245 175.622 175.800 0.112 0.000 1.103 94 F CA 0.492 58.565 58.000 0.121 0.000 1.286 94 F CB 0.768 39.837 39.000 0.115 0.000 1.105 94 F HN -0.242 nan 8.300 nan 0.000 0.583 95 T N 6.307 120.244 114.554 -1.029 0.000 2.847 95 T HA 0.389 4.735 4.350 -0.007 0.000 0.291 95 T C 0.889 174.945 174.700 -1.073 0.000 0.998 95 T CA -0.181 61.450 62.100 -0.782 0.000 0.967 95 T CB 1.526 70.231 68.868 -0.272 0.000 0.954 95 T HN 0.765 nan 8.240 nan 0.000 0.441 96 K N 1.609 121.518 120.400 -0.819 0.000 2.280 96 K HA 0.058 4.374 4.320 -0.007 0.000 0.202 96 K C 2.115 178.669 176.600 -0.077 0.000 1.047 96 K CA 1.796 57.895 56.287 -0.312 0.000 0.942 96 K CB -1.166 31.222 32.500 -0.186 0.000 0.739 96 K HN 0.816 nan 8.250 nan 0.000 0.457 97 E N 0.441 120.538 120.200 -0.173 0.000 2.112 97 E HA -0.096 4.250 4.350 -0.007 0.000 0.190 97 E C 2.117 178.590 176.600 -0.210 0.000 0.979 97 E CA 1.816 58.121 56.400 -0.158 0.000 0.814 97 E CB -0.726 28.902 29.700 -0.121 0.000 0.762 97 E HN 0.833 nan 8.360 nan 0.000 0.460 98 T N -4.939 109.519 114.554 -0.161 0.000 3.023 98 T HA 0.117 4.463 4.350 -0.007 0.000 0.253 98 T C 0.511 175.134 174.700 -0.129 0.000 1.038 98 T CA 0.403 62.392 62.100 -0.185 0.000 0.962 98 T CB -0.151 68.679 68.868 -0.064 0.000 1.018 98 T HN 0.395 nan 8.240 nan 0.000 0.521 99 Y N 1.177 121.310 120.300 -0.278 0.000 4.079 99 Y HA -0.148 4.395 4.550 -0.011 0.000 0.223 99 Y C 0.438 176.416 175.900 0.130 0.000 1.155 99 Y CA -0.044 58.040 58.100 -0.026 0.000 1.805 99 Y CB -2.627 35.794 38.460 -0.065 0.000 1.571 99 Y HN 0.438 nan 8.280 nan 0.000 0.654 100 D N -0.488 120.017 120.400 0.174 0.000 2.382 100 D HA 0.215 4.851 4.640 -0.007 0.000 0.240 100 D C 0.593 177.088 176.300 0.325 0.000 1.146 100 D CA 0.256 54.361 54.000 0.174 0.000 0.897 100 D CB 0.094 40.993 40.800 0.164 0.000 1.197 100 D HN 0.071 nan 8.370 nan 0.000 0.432 101 F N -0.000 120.019 119.950 0.115 0.000 3.027 101 F HA -0.241 4.281 4.527 -0.008 0.000 0.276 101 F C 0.494 176.275 175.800 -0.032 0.000 0.967 101 F CA 0.322 58.263 58.000 -0.098 0.000 0.929 101 F CB -1.259 37.554 39.000 -0.312 0.000 0.873 101 F HN 0.284 nan 8.300 nan 0.000 0.787 102 D N 2.205 122.692 120.400 0.144 0.000 2.558 102 D HA 0.467 5.103 4.640 -0.007 0.000 0.221 102 D C -0.102 176.112 176.300 -0.144 0.000 1.143 102 D CA 0.307 54.359 54.000 0.087 0.000 1.010 102 D CB 0.062 41.003 40.800 0.234 0.000 1.068 102 D HN 0.451 nan 8.370 nan 0.000 0.511 103 I N 0.985 121.378 120.570 -0.295 0.000 2.680 103 I HA 0.611 4.777 4.170 -0.007 0.000 0.291 103 I C -1.898 174.095 176.117 -0.206 0.000 1.244 103 I CA -0.514 60.590 61.300 -0.327 0.000 1.042 103 I CB 1.578 39.174 38.000 -0.674 0.000 1.277 103 I HN 0.236 nan 8.210 nan 0.000 0.423 104 A N 6.239 129.058 122.820 -0.002 0.000 2.539 104 A HA 0.846 5.162 4.320 -0.007 0.000 0.296 104 A C -1.936 175.809 177.584 0.267 0.000 1.073 104 A CA -0.517 51.628 52.037 0.179 0.000 0.700 104 A CB 2.102 21.126 19.000 0.040 0.000 1.296 104 A HN 0.416 nan 8.150 nan 0.000 0.405 105 V N 1.946 122.055 119.914 0.325 0.000 2.604 105 V HA 0.511 4.627 4.120 -0.007 0.000 0.305 105 V C -0.650 175.587 176.094 0.237 0.000 1.043 105 V CA -0.391 62.062 62.300 0.255 0.000 0.888 105 V CB 1.594 33.514 31.823 0.161 0.000 0.995 105 V HN 0.732 nan 8.190 nan 0.000 0.429 106 L N 4.976 126.354 121.223 0.257 0.000 2.313 106 L HA 0.643 4.979 4.340 -0.007 0.000 0.283 106 L C 0.055 177.031 176.870 0.177 0.000 1.013 106 L CA -0.476 54.489 54.840 0.207 0.000 0.816 106 L CB 1.471 43.650 42.059 0.200 0.000 1.236 106 L HN 0.572 nan 8.230 nan 0.000 0.419 107 R N 3.065 123.608 120.500 0.073 0.000 2.265 107 R HA 0.502 4.837 4.340 -0.007 0.000 0.319 107 R C -1.063 175.171 176.300 -0.110 0.000 1.006 107 R CA -0.808 55.173 56.100 -0.199 0.000 0.880 107 R CB 1.014 31.192 30.300 -0.202 0.000 1.077 107 R HN 0.383 nan 8.270 nan 0.000 0.454 108 L N 4.338 125.506 121.223 -0.091 0.000 2.375 108 L HA 0.266 4.602 4.340 -0.007 0.000 0.271 108 L C 1.739 178.669 176.870 0.099 0.000 1.107 108 L CA 0.509 55.367 54.840 0.030 0.000 0.806 108 L CB 1.044 43.113 42.059 0.016 0.000 1.146 108 L HN 0.892 nan 8.230 nan 0.000 0.447 109 K N 1.933 122.382 120.400 0.082 0.000 2.009 109 K HA -0.096 4.220 4.320 -0.007 0.000 0.210 109 K C 0.883 177.596 176.600 0.187 0.000 1.049 109 K CA 2.025 58.364 56.287 0.086 0.000 0.929 109 K CB -1.232 31.293 32.500 0.042 0.000 0.714 109 K HN 0.802 nan 8.250 nan 0.000 0.440 110 T N -1.410 113.270 114.554 0.210 0.000 2.855 110 T HA 0.563 4.909 4.350 -0.007 0.000 0.281 110 T C -3.106 171.632 174.700 0.063 0.000 1.007 110 T CA -2.418 59.794 62.100 0.187 0.000 1.009 110 T CB 2.340 71.272 68.868 0.107 0.000 0.983 110 T HN 0.146 nan 8.240 nan 0.000 0.455 111 P HA 0.293 nan 4.420 nan 0.000 0.271 111 P C -0.249 176.792 177.300 -0.431 0.000 1.218 111 P CA -0.495 62.118 63.100 -0.811 0.000 0.780 111 P CB 0.570 31.667 31.700 -1.006 0.000 0.901 112 I N 1.889 122.108 120.570 -0.584 0.000 2.496 112 I HA 0.063 4.229 4.170 -0.007 0.000 0.285 112 I C 0.787 176.626 176.117 -0.464 0.000 1.080 112 I CA 0.333 61.369 61.300 -0.440 0.000 1.404 112 I CB 0.218 38.006 38.000 -0.354 0.000 1.403 112 I HN 0.201 nan 8.210 nan 0.000 0.539 113 T N 6.904 121.328 114.554 -0.215 0.000 2.727 113 T HA 0.338 4.684 4.350 -0.007 0.000 0.298 113 T C -0.085 174.574 174.700 -0.068 0.000 0.942 113 T CA -0.420 61.544 62.100 -0.227 0.000 0.997 113 T CB -0.165 68.647 68.868 -0.094 0.000 0.917 113 T HN 0.067 nan 8.240 nan 0.000 0.487 114 F N 4.307 124.237 119.950 -0.034 0.000 2.518 114 F HA 0.501 5.023 4.527 -0.007 0.000 0.359 114 F C 1.249 177.039 175.800 -0.017 0.000 1.118 114 F CA -0.828 57.160 58.000 -0.021 0.000 1.287 114 F CB 0.214 39.206 39.000 -0.012 0.000 1.132 114 F HN 0.627 nan 8.300 nan 0.000 0.587 115 R N 0.853 121.459 120.500 0.176 0.000 3.061 115 R HA 0.553 4.889 4.340 -0.007 0.000 0.265 115 R C -1.271 175.050 176.300 0.034 0.000 1.003 115 R CA -1.238 54.910 56.100 0.080 0.000 0.871 115 R CB 0.464 30.796 30.300 0.052 0.000 1.458 115 R HN 0.326 nan 8.270 nan 0.000 0.431 116 M N 2.507 122.111 119.600 0.006 0.000 2.251 116 M HA 0.167 4.643 4.480 -0.007 0.000 0.343 116 M C -0.166 176.110 176.300 -0.040 0.000 1.245 116 M CA 1.008 56.292 55.300 -0.026 0.000 1.061 116 M CB -0.364 32.222 32.600 -0.023 0.000 1.723 116 M HN 0.716 nan 8.290 nan 0.000 0.449 117 N N 1.385 120.031 118.700 -0.091 0.000 2.815 117 N HA -0.155 4.581 4.740 -0.007 0.000 0.247 117 N C -1.200 174.250 175.510 -0.101 0.000 1.030 117 N CA 1.096 54.073 53.050 -0.122 0.000 0.881 117 N CB -1.447 36.989 38.487 -0.086 0.000 1.134 117 N HN 0.479 nan 8.380 nan 0.000 0.582 118 V N -0.015 119.869 119.914 -0.051 0.000 2.462 118 V HA 0.847 4.963 4.120 -0.007 0.000 0.288 118 V C -0.026 176.073 176.094 0.008 0.000 1.020 118 V CA -0.259 62.054 62.300 0.021 0.000 0.857 118 V CB 1.680 33.573 31.823 0.117 0.000 1.013 118 V HN 0.396 nan 8.190 nan 0.000 0.431 119 A N 6.659 129.410 122.820 -0.114 0.000 2.599 119 A HA 0.959 5.274 4.320 -0.007 0.000 0.294 119 A C -3.350 174.113 177.584 -0.202 0.000 1.055 119 A CA -1.146 50.661 52.037 -0.384 0.000 0.683 119 A CB 2.297 21.157 19.000 -0.234 0.000 1.278 119 A HN 0.473 nan 8.150 nan 0.000 0.412 120 P HA 0.560 nan 4.420 nan 0.000 0.282 120 P C -0.211 177.135 177.300 0.076 0.000 1.259 120 P CA -0.083 62.983 63.100 -0.056 0.000 0.826 120 P CB 1.553 33.174 31.700 -0.133 0.000 1.064 121 A N 1.542 124.360 122.820 -0.003 0.000 2.302 121 A HA 0.419 4.734 4.320 -0.007 0.000 0.285 121 A C 0.084 177.526 177.584 -0.237 0.000 1.105 121 A CA -0.393 51.396 52.037 -0.414 0.000 0.816 121 A CB -0.080 18.524 19.000 -0.660 0.000 1.067 121 A HN 0.626 nan 8.150 nan 0.000 0.489 122 C N 1.443 120.547 119.300 -0.327 0.000 2.536 122 C HA 0.439 4.894 4.460 -0.007 0.000 0.396 122 C C 0.999 176.031 174.990 0.071 0.000 1.279 122 C CA -0.384 58.540 59.018 -0.157 0.000 2.148 122 C CB -1.056 26.466 27.740 -0.362 0.000 2.584 122 C HN 0.740 nan 8.230 nan 0.000 0.579 123 L N 1.616 122.925 121.223 0.143 0.000 2.543 123 L HA 0.354 4.690 4.340 -0.007 0.000 0.231 123 L C 0.571 177.618 176.870 0.294 0.000 1.194 123 L CA -0.163 54.799 54.840 0.203 0.000 0.823 123 L CB 0.328 42.475 42.059 0.147 0.000 1.374 123 L HN 0.659 nan 8.230 nan 0.000 0.507 124 E N -0.495 119.765 120.200 0.100 0.000 2.191 124 E HA 0.220 4.566 4.350 -0.007 0.000 0.274 124 E C 0.192 176.839 176.600 0.079 0.000 0.948 124 E CA -0.586 55.856 56.400 0.071 0.000 0.802 124 E CB 2.203 31.919 29.700 0.027 0.000 1.137 124 E HN 0.342 nan 8.360 nan 0.000 0.397 125 R N 2.198 122.724 120.500 0.043 0.000 2.103 125 R HA -0.214 4.122 4.340 -0.007 0.000 0.234 125 R C 0.875 177.157 176.300 -0.030 0.000 1.132 125 R CA 2.238 58.339 56.100 0.002 0.000 0.925 125 R CB -0.072 30.226 30.300 -0.002 0.000 0.842 125 R HN 0.567 nan 8.270 nan 0.000 0.430 126 D N -0.539 119.855 120.400 -0.010 0.000 2.104 126 D HA -0.209 4.427 4.640 -0.007 0.000 0.194 126 D C 1.465 177.742 176.300 -0.039 0.000 0.994 126 D CA 1.269 55.249 54.000 -0.032 0.000 0.830 126 D CB -0.593 40.200 40.800 -0.012 0.000 0.959 126 D HN 0.416 nan 8.370 nan 0.000 0.452 127 W N 1.920 123.110 121.300 -0.184 0.000 2.358 127 W HA -0.133 4.523 4.660 -0.007 0.000 0.303 127 W C 2.390 178.722 176.519 -0.312 0.000 1.208 127 W CA 2.360 59.553 57.345 -0.253 0.000 1.274 127 W CB -0.391 28.899 29.460 -0.284 0.000 1.138 127 W HN -0.028 nan 8.180 nan 0.000 0.515 128 A N 0.180 122.840 122.820 -0.266 0.000 1.902 128 A HA -0.226 4.090 4.320 -0.007 0.000 0.217 128 A C 1.847 179.128 177.584 -0.504 0.000 1.181 128 A CA 1.960 53.699 52.037 -0.496 0.000 0.623 128 A CB -0.809 18.067 19.000 -0.207 0.000 0.818 128 A HN 0.495 nan 8.150 nan 0.000 0.443 129 E N -0.539 119.447 120.200 -0.356 0.000 2.152 129 E HA -0.075 4.271 4.350 -0.007 0.000 0.192 129 E C 1.530 177.901 176.600 -0.382 0.000 0.983 129 E CA 0.948 57.139 56.400 -0.347 0.000 0.818 129 E CB -0.099 29.457 29.700 -0.240 0.000 0.758 129 E HN 0.500 nan 8.360 nan 0.000 0.467 130 S N 0.303 115.780 115.700 -0.373 0.000 2.840 130 S HA 0.017 4.483 4.470 -0.007 0.000 0.235 130 S C 1.008 175.341 174.600 -0.445 0.000 0.968 130 S CA -0.011 57.983 58.200 -0.343 0.000 1.026 130 S CB -0.625 62.423 63.200 -0.253 0.000 0.788 130 S HN 0.259 nan 8.310 nan 0.000 0.487 131 M N -0.315 118.861 119.600 -0.706 0.000 2.785 131 M HA -0.241 4.235 4.480 -0.007 0.000 0.151 131 M C 1.027 176.669 176.300 -1.096 0.000 0.687 131 M CA 1.713 56.286 55.300 -1.213 0.000 0.550 131 M CB -2.553 29.479 32.600 -0.946 0.000 2.023 131 M HN 0.653 nan 8.290 nan 0.000 0.337 132 T N -3.211 110.965 114.554 -0.630 0.000 3.054 132 T HA 0.212 4.558 4.350 -0.007 0.000 0.255 132 T C 0.696 175.250 174.700 -0.244 0.000 1.035 132 T CA -0.325 61.538 62.100 -0.394 0.000 0.941 132 T CB 0.349 69.040 68.868 -0.294 0.000 1.026 132 T HN 0.347 nan 8.240 nan 0.000 0.533 133 Q N 1.342 121.013 119.800 -0.214 0.000 2.471 133 Q HA 0.298 4.633 4.340 -0.007 0.000 0.223 133 Q C 1.141 177.199 176.000 0.096 0.000 1.045 133 Q CA -0.188 55.603 55.803 -0.020 0.000 0.956 133 Q CB 1.179 29.948 28.738 0.052 0.000 1.249 133 Q HN 0.239 nan 8.270 nan 0.000 0.549 134 K N -0.128 120.329 120.400 0.094 0.000 2.057 134 K HA -0.092 4.224 4.320 -0.007 0.000 0.207 134 K C 0.602 177.297 176.600 0.159 0.000 1.049 134 K CA 1.487 57.835 56.287 0.103 0.000 0.931 134 K CB 0.224 32.757 32.500 0.055 0.000 0.714 134 K HN 0.800 nan 8.250 nan 0.000 0.440 135 T N -2.962 111.676 114.554 0.141 0.000 2.896 135 T HA 0.651 4.997 4.350 -0.007 0.000 0.297 135 T C -0.094 174.575 174.700 -0.052 0.000 1.108 135 T CA -0.931 61.180 62.100 0.019 0.000 1.004 135 T CB 2.123 70.989 68.868 -0.004 0.000 1.159 135 T HN 0.125 nan 8.240 nan 0.000 0.499 136 G N 0.442 109.053 108.800 -0.315 0.000 2.735 136 G HA2 0.712 4.668 3.960 -0.007 0.000 0.301 136 G HA3 0.712 4.668 3.960 -0.007 0.000 0.301 136 G C -1.193 173.475 174.900 -0.386 0.000 1.279 136 G CA -1.061 43.766 45.100 -0.455 0.000 1.019 136 G HN 0.796 nan 8.290 nan 0.000 0.497 137 I N 0.892 121.223 120.570 -0.398 0.000 2.436 137 I HA 0.376 4.542 4.170 -0.007 0.000 0.289 137 I C -0.446 175.558 176.117 -0.188 0.000 1.010 137 I CA -0.720 60.485 61.300 -0.159 0.000 1.098 137 I CB 1.166 39.193 38.000 0.044 0.000 1.266 137 I HN 0.248 nan 8.210 nan 0.000 0.434 138 V N 6.601 126.476 119.914 -0.065 0.000 2.667 138 V HA 0.818 4.934 4.120 -0.007 0.000 0.308 138 V C -0.143 175.992 176.094 0.069 0.000 1.048 138 V CA -0.043 62.303 62.300 0.076 0.000 0.928 138 V CB 2.083 34.045 31.823 0.232 0.000 1.004 138 V HN 0.967 nan 8.190 nan 0.000 0.444 139 S N 3.680 119.431 115.700 0.084 0.000 2.588 139 S HA 1.023 5.489 4.470 -0.007 0.000 0.275 139 S C -0.418 174.182 174.600 -0.001 0.000 1.130 139 S CA -0.128 58.080 58.200 0.013 0.000 0.855 139 S CB 1.728 64.922 63.200 -0.009 0.000 1.116 139 S HN 1.984 nan 8.310 nan 0.000 0.472 140 G N -0.128 108.613 108.800 -0.098 0.000 2.328 140 G HA2 0.458 4.414 3.960 -0.007 0.000 0.295 140 G HA3 0.458 4.414 3.960 -0.007 0.000 0.295 140 G C -1.096 173.673 174.900 -0.219 0.000 1.413 140 G CA -0.858 44.184 45.100 -0.097 0.000 0.817 140 G HN 0.548 nan 8.290 nan 0.000 0.546 141 F N 1.463 121.406 119.950 -0.011 0.000 2.692 141 F HA 0.346 4.869 4.527 -0.007 0.000 0.303 141 F C 1.952 177.745 175.800 -0.012 0.000 1.114 141 F CA 0.422 58.413 58.000 -0.015 0.000 1.361 141 F CB 0.500 39.485 39.000 -0.024 0.000 1.063 141 F HN 0.612 nan 8.300 nan 0.000 0.550 142 G N 0.201 109.073 108.800 0.120 0.000 2.611 142 G HA2 0.222 4.178 3.960 -0.007 0.000 0.273 142 G HA3 0.222 4.178 3.960 -0.007 0.000 0.273 142 G C -0.169 174.754 174.900 0.038 0.000 1.305 142 G CA -0.739 44.408 45.100 0.080 0.000 1.010 142 G HN 0.122 nan 8.290 nan 0.000 0.509 143 R N -1.067 119.441 120.500 0.014 0.000 2.583 143 R HA 0.133 4.469 4.340 -0.007 0.000 0.274 143 R C 1.718 177.980 176.300 -0.064 0.000 0.998 143 R CA 0.898 56.970 56.100 -0.047 0.000 1.081 143 R CB 0.420 30.687 30.300 -0.055 0.000 0.940 143 R HN 0.643 nan 8.270 nan 0.000 0.413 144 T N -0.166 114.305 114.554 -0.139 0.000 3.129 144 T HA 0.053 4.399 4.350 -0.007 0.000 0.251 144 T C 0.412 175.108 174.700 -0.007 0.000 1.117 144 T CA 0.224 62.281 62.100 -0.071 0.000 1.034 144 T CB -0.385 68.461 68.868 -0.037 0.000 0.968 144 T HN 0.726 nan 8.240 nan 0.000 0.526 148 K N 1.207 121.700 120.400 0.154 0.000 2.358 148 K HA 0.425 4.741 4.320 -0.007 0.000 0.197 148 K C 0.551 177.203 176.600 0.086 0.000 1.025 148 K CA 0.501 56.863 56.287 0.124 0.000 1.104 148 K CB 0.602 33.184 32.500 0.136 0.000 0.855 148 K HN 0.238 nan 8.250 nan 0.000 0.531 149 G N 0.078 108.806 108.800 -0.119 0.000 2.653 149 G HA2 0.441 4.397 3.960 -0.007 0.000 0.265 149 G HA3 0.441 4.397 3.960 -0.007 0.000 0.265 149 G C 0.440 175.232 174.900 -0.179 0.000 1.237 149 G CA 0.094 44.949 45.100 -0.407 0.000 0.946 149 G HN 0.865 nan 8.290 nan 0.000 0.522 150 R N -0.304 120.115 120.500 -0.135 0.000 2.615 150 R HA 0.371 4.707 4.340 -0.007 0.000 0.270 150 R C 0.733 176.994 176.300 -0.064 0.000 1.081 150 R CA -0.406 55.658 56.100 -0.059 0.000 1.154 150 R CB -0.282 30.006 30.300 -0.020 0.000 1.063 150 R HN 0.752 nan 8.270 nan 0.000 0.519 151 Q N 0.583 120.376 119.800 -0.011 0.000 2.474 151 Q HA 0.099 4.435 4.340 -0.007 0.000 0.256 151 Q C 0.080 176.101 176.000 0.035 0.000 1.048 151 Q CA 0.158 55.974 55.803 0.021 0.000 0.922 151 Q CB 0.808 29.579 28.738 0.055 0.000 1.288 151 Q HN 0.731 nan 8.270 nan 0.000 0.484 152 S N 0.135 115.874 115.700 0.066 0.000 2.564 152 S HA 0.063 4.529 4.470 -0.007 0.000 0.278 152 S C 1.118 175.818 174.600 0.167 0.000 1.333 152 S CA -0.064 58.187 58.200 0.085 0.000 1.048 152 S CB 0.535 63.769 63.200 0.055 0.000 0.900 152 S HN 0.680 nan 8.310 nan 0.000 0.505 153 T N 2.444 117.077 114.554 0.131 0.000 3.100 153 T HA 0.261 4.607 4.350 -0.007 0.000 0.253 153 T C 0.529 175.372 174.700 0.239 0.000 1.118 153 T CA -0.024 62.171 62.100 0.159 0.000 1.058 153 T CB 0.005 68.922 68.868 0.082 0.000 0.953 153 T HN 0.416 nan 8.240 nan 0.000 0.515 154 R N 1.099 121.700 120.500 0.167 0.000 2.514 154 R HA 0.491 4.827 4.340 -0.007 0.000 0.301 154 R C -0.778 175.423 176.300 -0.165 0.000 0.962 154 R CA -1.132 55.012 56.100 0.074 0.000 0.882 154 R CB 1.645 31.950 30.300 0.007 0.000 1.143 154 R HN 0.217 nan 8.270 nan 0.000 0.452 155 L N 3.017 123.974 121.223 -0.443 0.000 2.462 155 L HA 0.119 4.455 4.340 -0.007 0.000 0.272 155 L C -0.171 176.443 176.870 -0.426 0.000 1.166 155 L CA 0.985 55.277 54.840 -0.914 0.000 0.880 155 L CB 0.119 41.728 42.059 -0.750 0.000 1.142 155 L HN 0.393 nan 8.230 nan 0.000 0.473 156 K N 6.121 126.306 120.400 -0.359 0.000 2.340 156 K HA 0.667 4.983 4.320 -0.007 0.000 0.244 156 K C -0.753 175.761 176.600 -0.143 0.000 0.973 156 K CA -0.857 55.319 56.287 -0.186 0.000 0.828 156 K CB 2.331 34.762 32.500 -0.115 0.000 1.226 156 K HN 0.772 nan 8.250 nan 0.000 0.437 157 M N 0.171 119.718 119.600 -0.088 0.000 2.658 157 M HA 0.714 5.190 4.480 -0.007 0.000 0.295 157 M C -1.562 174.726 176.300 -0.019 0.000 1.248 157 M CA -1.167 54.105 55.300 -0.048 0.000 0.843 157 M CB 1.980 34.550 32.600 -0.049 0.000 1.749 157 M HN 0.426 nan 8.290 nan 0.000 0.464 158 L N 0.834 122.057 121.223 -0.000 0.000 2.614 158 L HA 0.471 4.807 4.340 -0.007 0.000 0.264 158 L C -1.392 175.479 176.870 0.003 0.000 0.940 158 L CA -0.031 54.815 54.840 0.010 0.000 0.903 158 L CB 2.365 44.439 42.059 0.025 0.000 1.306 158 L HN 0.973 nan 8.230 nan 0.000 0.410 159 E N 3.446 123.648 120.200 0.003 0.000 2.299 159 E HA 0.506 4.852 4.350 -0.007 0.000 0.272 159 E C -1.020 175.572 176.600 -0.014 0.000 1.043 159 E CA -0.357 56.036 56.400 -0.011 0.000 0.895 159 E CB 0.849 30.553 29.700 0.007 0.000 1.011 159 E HN 0.543 nan 8.360 nan 0.000 0.432 160 V N 2.695 122.575 119.914 -0.056 0.000 2.443 160 V HA 0.470 4.586 4.120 -0.007 0.000 0.293 160 V C -2.569 173.480 176.094 -0.075 0.000 1.021 160 V CA -2.829 59.452 62.300 -0.032 0.000 0.848 160 V CB 1.170 32.996 31.823 0.005 0.000 0.998 160 V HN 0.587 nan 8.190 nan 0.000 0.424 161 P HA 0.096 nan 4.420 nan 0.000 0.264 161 P C -0.753 176.532 177.300 -0.025 0.000 1.183 161 P CA 0.452 63.554 63.100 0.002 0.000 0.763 161 P CB 0.057 31.787 31.700 0.049 0.000 0.807 162 Y N 1.412 121.733 120.300 0.036 0.000 2.511 162 Y HA 0.128 4.674 4.550 -0.007 0.000 0.332 162 Y C 0.879 176.759 175.900 -0.034 0.000 1.177 162 Y CA 0.579 58.690 58.100 0.019 0.000 1.422 162 Y CB 0.227 38.660 38.460 -0.046 0.000 1.271 162 Y HN 0.073 nan 8.280 nan 0.000 0.550 163 V N 3.852 123.814 119.914 0.080 0.000 2.435 163 V HA 0.088 4.204 4.120 -0.007 0.000 0.290 163 V C -0.317 175.722 176.094 -0.092 0.000 1.030 163 V CA -1.344 60.881 62.300 -0.125 0.000 0.881 163 V CB 1.651 33.193 31.823 -0.467 0.000 0.983 163 V HN 0.769 nan 8.190 nan 0.000 0.445 164 D N 3.314 123.650 120.400 -0.107 0.000 2.531 164 D HA -0.056 4.580 4.640 -0.007 0.000 0.239 164 D C 1.370 177.621 176.300 -0.081 0.000 1.144 164 D CA 0.332 54.287 54.000 -0.076 0.000 0.869 164 D CB 0.651 41.414 40.800 -0.062 0.000 1.160 164 D HN 0.552 nan 8.370 nan 0.000 0.484 165 R N 3.298 123.772 120.500 -0.043 0.000 2.091 165 R HA -0.232 4.104 4.340 -0.007 0.000 0.238 165 R C 1.268 177.560 176.300 -0.013 0.000 1.136 165 R CA 2.183 58.272 56.100 -0.019 0.000 0.959 165 R CB -0.140 30.153 30.300 -0.010 0.000 0.856 165 R HN 0.618 nan 8.270 nan 0.000 0.437 166 N N -0.255 118.436 118.700 -0.015 0.000 2.142 166 N HA -0.105 4.631 4.740 -0.007 0.000 0.186 166 N C 1.644 177.159 175.510 0.008 0.000 1.023 166 N CA 1.710 54.760 53.050 -0.001 0.000 0.852 166 N CB -0.028 38.457 38.487 -0.003 0.000 0.998 166 N HN 0.117 nan 8.380 nan 0.000 0.424 167 S N 0.094 115.790 115.700 -0.008 0.000 2.368 167 S HA -0.193 4.273 4.470 -0.007 0.000 0.225 167 S C 2.203 176.830 174.600 0.045 0.000 1.030 167 S CA 0.799 59.010 58.200 0.018 0.000 0.999 167 S CB -0.685 62.506 63.200 -0.015 0.000 0.844 167 S HN 0.546 nan 8.310 nan 0.000 0.459 168 c N 2.150 120.721 118.600 -0.048 0.000 2.429 168 c HA -0.041 4.525 4.570 -0.007 0.000 0.277 168 c C 2.536 176.685 174.090 0.098 0.000 1.262 168 c CA 0.938 57.271 56.329 0.006 0.000 1.733 168 c CB -1.094 41.377 42.510 -0.065 0.000 2.010 168 c HN 0.535 nan 8.230 nan 0.000 0.483 169 K N 0.111 120.551 120.400 0.067 0.000 2.097 169 K HA -0.061 4.255 4.320 -0.007 0.000 0.205 169 K C 1.896 178.547 176.600 0.086 0.000 1.050 169 K CA 1.274 57.610 56.287 0.082 0.000 0.938 169 K CB -0.233 32.302 32.500 0.059 0.000 0.718 169 K HN 0.522 nan 8.250 nan 0.000 0.442 170 L N 0.710 121.979 121.223 0.077 0.000 2.017 170 L HA -0.221 4.115 4.340 -0.007 0.000 0.208 170 L C 2.911 179.835 176.870 0.090 0.000 1.073 170 L CA 1.525 56.407 54.840 0.071 0.000 0.745 170 L CB -0.937 41.159 42.059 0.062 0.000 0.894 170 L HN 0.336 nan 8.230 nan 0.000 0.432 171 S N -0.709 115.078 115.700 0.144 0.000 2.392 171 S HA -0.201 4.265 4.470 -0.007 0.000 0.232 171 S C 1.449 176.121 174.600 0.120 0.000 1.041 171 S CA 1.875 60.170 58.200 0.159 0.000 1.026 171 S CB -0.390 63.002 63.200 0.320 0.000 0.845 171 S HN 0.313 nan 8.310 nan 0.000 0.465 172 S N -0.022 115.761 115.700 0.140 0.000 2.508 172 S HA 0.503 4.969 4.470 -0.007 0.000 0.284 172 S C 0.859 175.519 174.600 0.100 0.000 1.192 172 S CA -0.217 58.091 58.200 0.181 0.000 1.070 172 S CB 1.348 64.707 63.200 0.266 0.000 1.004 172 S HN 0.288 nan 8.310 nan 0.000 0.493 173 S N 3.325 119.052 115.700 0.046 0.000 2.558 173 S HA 0.277 4.743 4.470 -0.007 0.000 0.217 173 S C -0.425 173.875 174.600 -0.501 0.000 0.975 173 S CA 0.161 58.210 58.200 -0.251 0.000 0.912 173 S CB -0.220 62.736 63.200 -0.406 0.000 0.776 173 S HN 0.635 nan 8.310 nan 0.000 0.526 174 F N 0.277 120.277 119.950 0.082 0.000 2.593 174 F HA 0.535 5.056 4.527 -0.011 0.000 0.320 174 F C -0.307 175.559 175.800 0.110 0.000 1.060 174 F CA -1.821 56.192 58.000 0.023 0.000 0.940 174 F CB 0.522 39.433 39.000 -0.148 0.000 1.268 174 F HN -0.199 nan 8.300 nan 0.000 0.475 175 I N 3.751 124.480 120.570 0.264 0.000 2.741 175 I HA -0.053 4.112 4.170 -0.007 0.000 0.288 175 I C -0.232 176.052 176.117 0.279 0.000 1.192 175 I CA 0.529 61.949 61.300 0.199 0.000 1.426 175 I CB -0.525 37.549 38.000 0.124 0.000 1.367 175 I HN 0.132 nan 8.210 nan 0.000 0.563 176 I N 6.332 127.038 120.570 0.227 0.000 2.306 176 I HA 0.195 4.361 4.170 -0.007 0.000 0.288 176 I C 0.828 177.023 176.117 0.129 0.000 1.036 176 I CA -0.400 61.026 61.300 0.210 0.000 1.221 176 I CB 0.257 38.349 38.000 0.153 0.000 1.385 176 I HN 0.687 nan 8.210 nan 0.000 0.472 177 T N 2.794 117.419 114.554 0.118 0.000 2.788 177 T HA 0.103 4.449 4.350 -0.007 0.000 0.280 177 T C 1.311 176.020 174.700 0.015 0.000 0.984 177 T CA -0.508 61.622 62.100 0.050 0.000 0.972 177 T CB 1.039 69.917 68.868 0.016 0.000 1.039 177 T HN 0.612 nan 8.240 nan 0.000 0.530 178 Q N 1.019 120.802 119.800 -0.029 0.000 2.368 178 Q HA -0.170 4.166 4.340 -0.007 0.000 0.210 178 Q C 0.539 176.480 176.000 -0.099 0.000 0.982 178 Q CA 1.419 57.187 55.803 -0.058 0.000 0.884 178 Q CB -0.640 28.053 28.738 -0.075 0.000 0.933 178 Q HN 0.698 nan 8.270 nan 0.000 0.460 179 N N 0.161 118.784 118.700 -0.129 0.000 2.314 179 N HA 0.229 4.965 4.740 -0.007 0.000 0.200 179 N C -0.113 175.442 175.510 0.075 0.000 1.135 179 N CA 0.307 53.290 53.050 -0.112 0.000 0.835 179 N CB 0.322 38.665 38.487 -0.241 0.000 0.989 179 N HN 0.360 nan 8.380 nan 0.000 0.478 180 M N 0.112 119.767 119.600 0.092 0.000 2.550 180 M HA 0.455 4.931 4.480 -0.007 0.000 0.292 180 M C -1.161 175.246 176.300 0.179 0.000 1.221 180 M CA -1.018 54.347 55.300 0.107 0.000 0.873 180 M CB 2.572 35.228 32.600 0.093 0.000 1.727 180 M HN -0.071 nan 8.290 nan 0.000 0.459 181 F N -0.720 119.242 119.950 0.022 0.000 2.675 181 F HA 0.930 5.454 4.527 -0.006 0.000 0.324 181 F C -1.435 174.374 175.800 0.016 0.000 1.106 181 F CA -1.255 56.746 58.000 0.002 0.000 0.970 181 F CB 0.917 39.916 39.000 -0.002 0.000 1.385 181 F HN 0.578 nan 8.300 nan 0.000 0.489 182 c N 1.563 120.240 118.600 0.129 0.000 2.493 182 c HA 1.026 5.592 4.570 -0.007 0.000 0.326 182 c C 0.031 174.189 174.090 0.113 0.000 1.200 182 c CA -0.291 56.043 56.329 0.008 0.000 1.739 182 c CB 0.517 42.992 42.510 -0.058 0.000 2.300 182 c HN 1.179 nan 8.230 nan 0.000 0.500 183 A N 1.152 124.034 122.820 0.103 0.000 2.610 183 A HA 1.007 5.323 4.320 -0.007 0.000 0.291 183 A C -0.146 177.555 177.584 0.195 0.000 1.086 183 A CA 0.359 52.443 52.037 0.077 0.000 0.677 183 A CB 1.038 19.968 19.000 -0.115 0.000 1.278 183 A HN 2.637 nan 8.150 nan 0.000 0.414 184 G N -0.572 108.324 108.800 0.160 0.000 2.341 184 G HA2 0.285 4.241 3.960 -0.007 0.000 0.196 184 G HA3 0.285 4.241 3.960 -0.007 0.000 0.196 184 G C 1.110 176.158 174.900 0.247 0.000 1.231 184 G CA 0.813 46.032 45.100 0.199 0.000 1.155 184 G HN 2.347 nan 8.290 nan 0.000 0.529 185 T N -0.527 114.009 114.554 -0.030 0.000 2.814 185 T HA -0.235 4.111 4.350 -0.007 0.000 0.264 185 T C 1.267 175.959 174.700 -0.012 0.000 1.050 185 T CA 2.430 64.511 62.100 -0.030 0.000 1.147 185 T CB -0.374 68.485 68.868 -0.014 0.000 0.833 185 T HN 0.782 nan 8.240 nan 0.000 0.498 186 K N 1.152 121.556 120.400 0.007 0.000 2.485 186 K HA 0.002 4.318 4.320 -0.007 0.000 0.277 186 K C -0.224 176.384 176.600 0.012 0.000 0.990 186 K CA -0.012 56.283 56.287 0.014 0.000 0.994 186 K CB 0.284 32.800 32.500 0.027 0.000 0.906 186 K HN 0.106 nan 8.250 nan 0.000 0.488 187 Q N 3.431 123.239 119.800 0.013 0.000 2.963 187 Q HA 0.173 4.509 4.340 -0.007 0.000 0.262 187 Q C -1.407 174.609 176.000 0.027 0.000 1.318 187 Q CA 0.342 56.154 55.803 0.016 0.000 1.089 187 Q CB 0.565 29.311 28.738 0.012 0.000 1.424 187 Q HN 0.409 nan 8.270 nan 0.000 0.560 188 E N 0.601 120.820 120.200 0.032 0.000 2.278 188 E HA 0.505 4.851 4.350 -0.007 0.000 0.272 188 E C -1.353 175.277 176.600 0.050 0.000 0.890 188 E CA -0.593 55.831 56.400 0.041 0.000 0.770 188 E CB 1.897 31.620 29.700 0.039 0.000 1.212 188 E HN 0.127 nan 8.360 nan 0.000 0.415 189 D N 0.565 120.997 120.400 0.054 0.000 2.694 189 D HA 0.448 5.084 4.640 -0.007 0.000 0.260 189 D C -1.393 174.943 176.300 0.061 0.000 1.250 189 D CA -0.357 53.681 54.000 0.063 0.000 0.763 189 D CB 1.685 42.510 40.800 0.041 0.000 1.311 189 D HN 0.444 nan 8.370 nan 0.000 0.420 190 A N 0.083 122.943 122.820 0.067 0.000 2.296 190 A HA 0.680 4.996 4.320 -0.007 0.000 0.264 190 A C 0.132 177.728 177.584 0.021 0.000 1.097 190 A CA -0.089 51.976 52.037 0.046 0.000 0.811 190 A CB 0.561 19.584 19.000 0.037 0.000 1.072 190 A HN 0.658 nan 8.150 nan 0.000 0.495 191 c N -1.475 117.140 118.600 0.024 0.000 3.292 191 c HA 0.525 5.091 4.570 -0.007 0.000 0.369 191 c C -0.307 173.810 174.090 0.046 0.000 1.664 191 c CA -0.486 55.861 56.329 0.029 0.000 1.204 191 c CB 0.895 43.421 42.510 0.026 0.000 1.978 191 c HN 1.052 nan 8.230 nan 0.000 0.435 192 Q N 0.531 120.363 119.800 0.053 0.000 2.286 192 Q HA 0.386 4.722 4.340 -0.007 0.000 0.290 192 Q C 1.038 177.087 176.000 0.081 0.000 1.049 192 Q CA 1.727 57.578 55.803 0.079 0.000 0.923 192 Q CB 0.244 29.024 28.738 0.069 0.000 1.183 192 Q HN 1.726 nan 8.270 nan 0.000 0.383 193 G N 3.884 112.747 108.800 0.104 0.000 2.217 193 G HA2 -0.229 3.726 3.960 -0.007 0.000 0.246 193 G HA3 -0.229 3.726 3.960 -0.007 0.000 0.246 193 G C 0.366 175.309 174.900 0.071 0.000 0.990 193 G CA 0.255 45.410 45.100 0.091 0.000 0.627 193 G HN 0.769 nan 8.290 nan 0.000 0.522 194 D N 0.987 121.429 120.400 0.070 0.000 2.323 194 D HA 0.141 4.777 4.640 -0.007 0.000 0.209 194 D C 1.463 177.795 176.300 0.054 0.000 0.973 194 D CA 0.829 54.866 54.000 0.062 0.000 0.874 194 D CB 0.015 40.848 40.800 0.055 0.000 0.930 194 D HN 0.403 nan 8.370 nan 0.000 0.521 195 S N -0.577 115.162 115.700 0.065 0.000 2.558 195 S HA 0.294 4.760 4.470 -0.007 0.000 0.288 195 S C 1.582 176.164 174.600 -0.029 0.000 1.318 195 S CA 0.635 58.877 58.200 0.070 0.000 1.056 195 S CB 1.030 64.341 63.200 0.186 0.000 0.853 195 S HN 0.447 nan 8.310 nan 0.000 0.505 196 G N 1.919 110.700 108.800 -0.033 0.000 2.212 196 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.266 196 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.266 196 G C 0.484 175.401 174.900 0.028 0.000 0.978 196 G CA 0.103 45.174 45.100 -0.048 0.000 0.632 196 G HN 1.136 nan 8.290 nan 0.000 0.537 197 G N 0.380 109.217 108.800 0.062 0.000 2.651 197 G HA2 0.542 4.498 3.960 -0.007 0.000 0.260 197 G HA3 0.542 4.498 3.960 -0.007 0.000 0.260 197 G C -2.140 172.867 174.900 0.178 0.000 1.216 197 G CA -0.406 44.762 45.100 0.113 0.000 0.913 197 G HN 0.277 nan 8.290 nan 0.000 0.535 198 P HA 0.132 nan 4.420 nan 0.000 0.276 198 P C -0.647 176.814 177.300 0.268 0.000 1.230 198 P CA 0.050 63.286 63.100 0.226 0.000 0.776 198 P CB 0.814 32.670 31.700 0.259 0.000 0.888 199 H N 3.264 122.435 119.070 0.168 0.000 2.646 199 H HA 0.463 5.015 4.556 -0.007 0.000 0.328 199 H C -1.140 174.242 175.328 0.089 0.000 0.998 199 H CA -0.729 55.377 56.048 0.096 0.000 1.225 199 H CB 1.063 30.825 29.762 0.000 0.000 1.457 199 H HN 0.185 nan 8.280 nan 0.000 0.505 200 V N 2.732 122.592 119.914 -0.091 0.000 2.960 200 V HA 0.694 4.809 4.120 -0.007 0.000 0.315 200 V C -0.323 175.754 176.094 -0.029 0.000 1.087 200 V CA -0.748 61.553 62.300 0.003 0.000 0.982 200 V CB 1.898 33.680 31.823 -0.069 0.000 1.039 200 V HN 0.745 nan 8.190 nan 0.000 0.437 201 T N 2.473 117.095 114.554 0.113 0.000 2.841 201 T HA 0.516 4.862 4.350 -0.007 0.000 0.285 201 T C -0.371 174.396 174.700 0.112 0.000 0.991 201 T CA -0.421 61.751 62.100 0.120 0.000 0.966 201 T CB 1.323 70.299 68.868 0.179 0.000 0.962 201 T HN 0.934 nan 8.240 nan 0.000 0.438 202 R N 2.623 123.094 120.500 -0.049 0.000 2.340 202 R HA 0.541 4.877 4.340 -0.007 0.000 0.300 202 R C -1.398 174.931 176.300 0.048 0.000 1.069 202 R CA -0.358 55.552 56.100 -0.316 0.000 0.984 202 R CB 0.368 30.340 30.300 -0.547 0.000 1.003 202 R HN 0.570 nan 8.270 nan 0.000 0.459 203 F N 4.421 124.370 119.950 -0.003 0.000 2.617 203 F HA 0.259 4.782 4.527 -0.007 0.000 0.325 203 F C -0.641 175.239 175.800 0.133 0.000 1.179 203 F CA -0.728 57.340 58.000 0.113 0.000 0.965 203 F CB 1.216 40.360 39.000 0.240 0.000 1.232 203 F HN 0.667 nan 8.300 nan 0.000 0.461 204 K N 5.909 126.017 120.400 -0.485 0.000 3.490 204 K HA -0.260 4.056 4.320 -0.007 0.000 0.273 204 K C -0.367 176.182 176.600 -0.085 0.000 0.916 204 K CA 1.194 57.310 56.287 -0.285 0.000 0.718 204 K CB -1.049 31.295 32.500 -0.260 0.000 1.477 204 K HN 0.888 nan 8.250 nan 0.000 0.452 205 D N -2.086 118.250 120.400 -0.106 0.000 3.079 205 D HA -0.135 4.501 4.640 -0.007 0.000 0.214 205 D C -0.409 175.889 176.300 -0.003 0.000 1.145 205 D CA 1.946 55.922 54.000 -0.041 0.000 0.958 205 D CB -0.952 39.860 40.800 0.021 0.000 1.117 205 D HN 0.490 nan 8.370 nan 0.000 0.416 206 T N 0.257 114.782 114.554 -0.049 0.000 2.841 206 T HA 0.493 4.839 4.350 -0.007 0.000 0.283 206 T C -0.403 174.115 174.700 -0.302 0.000 1.000 206 T CA -0.449 61.596 62.100 -0.091 0.000 0.977 206 T CB 1.383 70.211 68.868 -0.065 0.000 0.979 206 T HN -0.103 nan 8.240 nan 0.000 0.446 207 Y N 1.930 121.995 120.300 -0.391 0.000 2.331 207 Y HA 0.559 5.105 4.550 -0.007 0.000 0.338 207 Y C -0.449 175.020 175.900 -0.718 0.000 0.976 207 Y CA -1.047 56.798 58.100 -0.424 0.000 1.137 207 Y CB 0.698 38.819 38.460 -0.566 0.000 1.172 207 Y HN 0.544 nan 8.280 nan 0.000 0.478 208 F N 1.986 121.897 119.950 -0.065 0.000 2.458 208 F HA 0.460 4.982 4.527 -0.007 0.000 0.336 208 F C -0.224 175.546 175.800 -0.050 0.000 1.114 208 F CA -1.437 56.539 58.000 -0.041 0.000 0.987 208 F CB 1.146 40.190 39.000 0.073 0.000 1.130 208 F HN 0.070 nan 8.300 nan 0.000 0.458 209 V N 2.137 122.107 119.914 0.094 0.000 2.509 209 V HA 0.036 4.152 4.120 -0.007 0.000 0.297 209 V C 0.694 176.917 176.094 0.215 0.000 1.014 209 V CA 0.677 63.052 62.300 0.124 0.000 1.127 209 V CB -0.059 31.840 31.823 0.126 0.000 0.925 209 V HN 1.044 nan 8.190 nan 0.000 0.480 210 T N 0.603 115.328 114.554 0.285 0.000 2.959 210 T HA 0.493 4.839 4.350 -0.007 0.000 0.254 210 T C 0.669 175.583 174.700 0.356 0.000 1.003 210 T CA 0.409 62.681 62.100 0.286 0.000 0.950 210 T CB 0.805 69.868 68.868 0.325 0.000 1.090 210 T HN 1.052 nan 8.240 nan 0.000 0.503 211 G N 0.502 109.554 108.800 0.421 0.000 2.649 211 G HA2 0.668 4.623 3.960 -0.007 0.000 0.290 211 G HA3 0.668 4.623 3.960 -0.007 0.000 0.290 211 G C -2.120 172.991 174.900 0.351 0.000 1.426 211 G CA -0.974 44.368 45.100 0.403 0.000 0.794 211 G HN 0.293 nan 8.290 nan 0.000 0.483 212 I N 0.386 121.139 120.570 0.306 0.000 2.498 212 I HA 0.301 4.467 4.170 -0.007 0.000 0.290 212 I C 0.044 176.286 176.117 0.207 0.000 1.032 212 I CA -1.101 60.343 61.300 0.240 0.000 1.073 212 I CB 2.422 40.511 38.000 0.148 0.000 1.251 212 I HN 0.202 nan 8.210 nan 0.000 0.426 213 V N 4.927 124.943 119.914 0.170 0.000 2.475 213 V HA -0.037 4.079 4.120 -0.007 0.000 0.292 213 V C 0.829 176.896 176.094 -0.044 0.000 1.003 213 V CA 0.807 63.059 62.300 -0.081 0.000 1.120 213 V CB 0.652 32.477 31.823 0.004 0.000 0.937 213 V HN 0.978 nan 8.190 nan 0.000 0.476 214 S N 5.105 120.703 115.700 -0.169 0.000 3.142 214 S HA 0.367 4.833 4.470 -0.007 0.000 0.223 214 S C -0.077 174.709 174.600 0.310 0.000 0.939 214 S CA 0.017 58.309 58.200 0.154 0.000 0.826 214 S CB 0.543 63.833 63.200 0.150 0.000 0.823 214 S HN 0.877 nan 8.310 nan 0.000 0.612 215 W N -0.140 121.103 121.300 -0.094 0.000 3.005 215 W HA 0.653 5.314 4.660 0.001 0.000 0.343 215 W C -0.666 175.748 176.519 -0.175 0.000 1.243 215 W CA -0.711 56.551 57.345 -0.139 0.000 1.186 215 W CB 0.374 29.676 29.460 -0.264 0.000 1.453 215 W HN 0.475 nan 8.180 nan 0.000 0.575 216 G N 0.159 109.040 108.800 0.135 0.000 2.692 216 G HA2 0.467 4.423 3.960 -0.007 0.000 0.291 216 G HA3 0.467 4.423 3.960 -0.007 0.000 0.291 216 G C -1.888 173.149 174.900 0.228 0.000 1.423 216 G CA -0.929 44.186 45.100 0.026 0.000 0.843 216 G HN 0.400 nan 8.290 nan 0.000 0.486 217 E N 0.708 121.031 120.200 0.205 0.000 1.893 217 E HA 0.453 4.798 4.350 -0.007 0.000 0.269 217 E C 0.838 177.495 176.600 0.095 0.000 1.129 217 E CA 0.674 57.191 56.400 0.194 0.000 0.904 217 E CB 0.625 30.474 29.700 0.248 0.000 1.077 217 E HN 1.263 nan 8.360 nan 0.000 0.407 221 A N 2.306 125.130 122.820 0.006 0.000 2.905 221 A HA -0.204 4.111 4.320 -0.007 0.000 0.260 221 A C 1.257 178.828 177.584 -0.021 0.000 1.398 221 A CA 1.801 53.837 52.037 -0.002 0.000 0.840 221 A CB -1.259 17.753 19.000 0.021 0.000 1.059 221 A HN 0.878 nan 8.150 nan 0.000 0.647 222 R N -0.748 119.734 120.500 -0.031 0.000 0.595 222 R HA 0.289 4.624 4.340 -0.007 0.000 0.044 222 R C 2.005 178.256 176.300 -0.082 0.000 0.435 222 R CA 0.409 56.485 56.100 -0.039 0.000 2.175 222 R CB -0.824 29.461 30.300 -0.024 0.000 0.479 222 R HN 1.456 nan 8.270 nan 0.000 0.808 223 G N 1.531 110.223 108.800 -0.179 0.000 2.374 223 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.322 223 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.322 223 G C 0.018 174.713 174.900 -0.341 0.000 0.986 223 G CA 1.375 46.348 45.100 -0.212 0.000 0.712 223 G HN 0.257 nan 8.290 nan 0.000 0.525 224 K N -1.074 119.070 120.400 -0.427 0.000 2.385 224 K HA 0.608 4.924 4.320 -0.007 0.000 0.248 224 K C -1.049 175.218 176.600 -0.554 0.000 0.955 224 K CA -0.776 55.276 56.287 -0.392 0.000 0.816 224 K CB 1.846 34.267 32.500 -0.132 0.000 1.250 224 K HN 0.113 nan 8.250 nan 0.000 0.434 225 Y N -0.991 119.292 120.300 -0.029 0.000 2.621 225 Y HA 0.439 4.984 4.550 -0.008 0.000 0.334 225 Y C 0.998 176.827 175.900 -0.118 0.000 1.074 225 Y CA -0.928 57.146 58.100 -0.044 0.000 1.149 225 Y CB 1.387 39.830 38.460 -0.028 0.000 1.302 225 Y HN 0.707 nan 8.280 nan 0.000 0.501 226 G N 1.933 110.794 108.800 0.101 0.000 2.370 226 G HA2 0.471 4.426 3.960 -0.007 0.000 0.272 226 G HA3 0.471 4.426 3.960 -0.007 0.000 0.272 226 G C -0.768 173.963 174.900 -0.281 0.000 1.208 226 G CA -0.355 44.678 45.100 -0.111 0.000 0.856 226 G HN 0.326 nan 8.290 nan 0.000 0.500 227 I N 1.908 122.050 120.570 -0.712 0.000 2.359 227 I HA 0.410 4.576 4.170 -0.007 0.000 0.294 227 I C -0.671 174.916 176.117 -0.883 0.000 0.987 227 I CA -1.230 59.570 61.300 -0.832 0.000 1.225 227 I CB 0.825 37.924 38.000 -1.502 0.000 1.366 227 I HN 0.394 nan 8.210 nan 0.000 0.466 228 Y N 2.289 122.160 120.300 -0.716 0.000 2.512 228 Y HA 0.351 4.897 4.550 -0.006 0.000 0.348 228 Y C 0.689 176.321 175.900 -0.446 0.000 0.990 228 Y CA -0.875 56.829 58.100 -0.659 0.000 1.033 228 Y CB 1.959 39.719 38.460 -1.166 0.000 1.259 228 Y HN 0.424 nan 8.280 nan 0.000 0.461 229 T N 2.501 117.064 114.554 0.016 0.000 2.870 229 T HA 0.059 4.405 4.350 -0.007 0.000 0.300 229 T C -0.046 174.840 174.700 0.310 0.000 0.989 229 T CA -0.464 61.733 62.100 0.161 0.000 1.139 229 T CB 0.210 69.173 68.868 0.157 0.000 0.920 229 T HN 0.371 nan 8.240 nan 0.000 0.537 230 K N 3.972 124.600 120.400 0.380 0.000 2.183 230 K HA 0.208 4.524 4.320 -0.007 0.000 0.272 230 K C 1.062 177.860 176.600 0.331 0.000 1.113 230 K CA -0.332 56.210 56.287 0.425 0.000 0.949 230 K CB -0.099 32.566 32.500 0.276 0.000 1.365 230 K HN 0.378 nan 8.250 nan 0.000 0.420 231 V N 2.719 122.845 119.914 0.353 0.000 2.380 231 V HA -0.285 3.831 4.120 -0.007 0.000 0.251 231 V C 2.155 178.387 176.094 0.231 0.000 1.063 231 V CA 2.466 64.968 62.300 0.337 0.000 1.055 231 V CB -0.713 31.280 31.823 0.283 0.000 0.657 231 V HN 0.927 nan 8.190 nan 0.000 0.455 232 T N -1.734 112.881 114.554 0.102 0.000 3.051 232 T HA 0.033 4.379 4.350 -0.007 0.000 0.269 232 T C 1.591 176.268 174.700 -0.038 0.000 1.127 232 T CA 1.023 63.139 62.100 0.026 0.000 1.107 232 T CB -0.207 68.629 68.868 -0.054 0.000 0.898 232 T HN 0.478 nan 8.240 nan 0.000 0.517 233 A N 0.101 122.834 122.820 -0.144 0.000 2.218 233 A HA 0.481 4.797 4.320 -0.007 0.000 0.209 233 A C 1.008 178.258 177.584 -0.557 0.000 1.168 233 A CA -0.041 51.745 52.037 -0.418 0.000 0.804 233 A CB -0.452 18.147 19.000 -0.669 0.000 0.834 233 A HN 0.531 nan 8.150 nan 0.000 0.482 234 F N -1.079 118.948 119.950 0.129 0.000 2.735 234 F HA 0.338 4.860 4.527 -0.007 0.000 0.308 234 F C 1.159 177.139 175.800 0.300 0.000 1.112 234 F CA -0.404 57.734 58.000 0.231 0.000 1.235 234 F CB -0.021 39.088 39.000 0.182 0.000 1.027 234 F HN 0.036 nan 8.300 nan 0.000 0.528 235 L N -0.205 121.204 121.223 0.309 0.000 2.093 235 L HA -0.149 4.186 4.340 -0.007 0.000 0.208 235 L C 2.184 179.189 176.870 0.224 0.000 1.085 235 L CA 1.433 56.422 54.840 0.248 0.000 0.755 235 L CB -0.406 41.746 42.059 0.155 0.000 0.904 235 L HN 0.098 nan 8.230 nan 0.000 0.435 236 K N -0.926 119.605 120.400 0.218 0.000 2.057 236 K HA -0.214 4.101 4.320 -0.007 0.000 0.206 236 K C 1.922 178.661 176.600 0.230 0.000 1.050 236 K CA 1.623 58.016 56.287 0.178 0.000 0.935 236 K CB -0.337 32.252 32.500 0.149 0.000 0.715 236 K HN 0.264 nan 8.250 nan 0.000 0.439 237 W N 2.122 123.531 121.300 0.181 0.000 2.335 237 W HA -0.167 4.489 4.660 -0.006 0.000 0.311 237 W C 1.613 178.204 176.519 0.120 0.000 1.213 237 W CA 1.432 58.892 57.345 0.193 0.000 1.274 237 W CB -0.156 29.538 29.460 0.390 0.000 1.148 237 W HN -0.095 nan 8.180 nan 0.000 0.498 238 I N 0.283 121.112 120.570 0.432 0.000 2.163 238 I HA -0.358 3.808 4.170 -0.007 0.000 0.243 238 I C 2.407 178.455 176.117 -0.116 0.000 1.085 238 I CA 1.932 63.312 61.300 0.134 0.000 1.347 238 I CB -0.819 37.348 38.000 0.280 0.000 1.044 238 I HN 0.014 nan 8.210 nan 0.000 0.408 239 D N 0.794 121.176 120.400 -0.030 0.000 2.106 239 D HA -0.270 4.366 4.640 -0.007 0.000 0.191 239 D C 2.476 178.675 176.300 -0.168 0.000 0.997 239 D CA 2.300 56.252 54.000 -0.079 0.000 0.834 239 D CB 0.112 40.903 40.800 -0.014 0.000 0.956 239 D HN 0.333 nan 8.370 nan 0.000 0.448 240 R N 0.885 121.272 120.500 -0.187 0.000 2.073 240 R HA -0.089 4.247 4.340 -0.007 0.000 0.234 240 R C 2.416 178.513 176.300 -0.339 0.000 1.134 240 R CA 1.827 57.791 56.100 -0.227 0.000 0.952 240 R CB -1.423 28.756 30.300 -0.203 0.000 0.850 240 R HN 0.129 nan 8.270 nan 0.000 0.433 241 S N 0.810 116.189 115.700 -0.535 0.000 2.383 241 S HA -0.107 4.359 4.470 -0.007 0.000 0.229 241 S C 1.915 176.210 174.600 -0.508 0.000 1.030 241 S CA 1.785 59.639 58.200 -0.576 0.000 1.002 241 S CB -0.220 62.464 63.200 -0.859 0.000 0.829 241 S HN 0.600 nan 8.310 nan 0.000 0.467 242 M N 0.796 120.032 119.600 -0.606 0.000 2.633 242 M HA 0.140 4.616 4.480 -0.007 0.000 0.226 242 M C 0.017 176.107 176.300 -0.350 0.000 1.137 242 M CA 0.121 54.842 55.300 -0.966 0.000 1.020 242 M CB -0.234 31.846 32.600 -0.867 0.000 1.675 242 M HN 0.062 nan 8.290 nan 0.000 0.500 243 K N 0.000 120.270 120.400 -0.217 0.000 2.780 243 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 243 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 243 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543