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 2aiq_1_A DATA FIRST_RESID 16 DATA SEQUENCE VIGGDEcNIN EHRFLALVYX AXNGSLcGGT LINQEWVLTA RHcDRXGNMR DATA SEQUENCE IYLGMHNLKV LNKDALRRFP KEKYFCLNTR DTIWDKDIML IRLNRPVRNS DATA SEQUENCE AHIAPLSLPS XNPPXSVGSV cRIMGWGTIT SPNATLPDVP HcANINILDY DATA SEQUENCE AVcQAAYXKG LAATTLcAGI GGKDTcKGDS GGPLIcNXXX XGQFQGILSV DATA SEQUENCE GGNPcQPRKP GIYTKVFDYT DWIQSIISGP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.097 176.094 0.004 0.000 1.182 16 V CA 0.000 62.307 62.300 0.011 0.000 1.235 16 V CB 0.000 31.845 31.823 0.036 0.000 1.184 17 I N 3.079 123.664 120.570 0.024 0.000 2.428 17 I HA 0.639 4.832 4.170 0.038 0.000 0.296 17 I C 1.347 177.491 176.117 0.045 0.000 0.985 17 I CA 0.707 62.022 61.300 0.025 0.000 1.260 17 I CB 0.865 38.880 38.000 0.024 0.000 1.389 17 I HN 1.062 nan 8.210 nan 0.000 0.484 18 G N 3.932 112.762 108.800 0.050 0.000 2.148 18 G HA2 -0.158 3.825 3.960 0.038 0.000 0.254 18 G HA3 -0.158 3.825 3.960 0.038 0.000 0.254 18 G C 0.459 175.392 174.900 0.056 0.000 0.981 18 G CA 0.180 45.310 45.100 0.049 0.000 0.670 18 G HN 1.081 nan 8.290 nan 0.000 0.528 19 G N -0.597 108.255 108.800 0.087 0.000 2.971 19 G HA2 0.766 4.749 3.960 0.038 0.000 0.235 19 G HA3 0.766 4.749 3.960 0.038 0.000 0.235 19 G C -0.545 174.387 174.900 0.053 0.000 1.351 19 G CA 0.407 45.547 45.100 0.067 0.000 1.039 19 G HN 0.751 nan 8.290 nan 0.000 0.563 20 D N -1.873 118.482 120.400 -0.073 0.000 2.592 20 D HA 0.312 4.975 4.640 0.038 0.000 0.263 20 D C -0.410 175.562 176.300 -0.547 0.000 1.132 20 D CA -0.936 52.913 54.000 -0.252 0.000 0.996 20 D CB 1.060 41.778 40.800 -0.137 0.000 1.442 20 D HN 0.485 nan 8.370 nan 0.000 0.486 21 E N -0.225 119.586 120.200 -0.648 0.000 2.558 21 E HA 0.105 4.478 4.350 0.038 0.000 0.255 21 E C -0.440 176.041 176.600 -0.198 0.000 0.968 21 E CA -0.385 55.722 56.400 -0.488 0.000 0.939 21 E CB 0.275 29.836 29.700 -0.231 0.000 0.921 21 E HN 0.395 nan 8.360 nan 0.000 0.477 22 c N 5.005 123.521 118.600 -0.139 0.000 2.679 22 c HA -0.007 4.586 4.570 0.038 0.000 0.417 22 c C 1.002 175.179 174.090 0.145 0.000 1.302 22 c CA -0.673 55.661 56.329 0.009 0.000 1.973 22 c CB -0.427 42.077 42.510 -0.009 0.000 2.715 22 c HN 0.780 nan 8.230 nan 0.000 0.628 23 N N 1.358 120.107 118.700 0.082 0.000 2.458 23 N HA -0.022 4.741 4.740 0.038 0.000 0.258 23 N C 0.918 176.425 175.510 -0.005 0.000 1.219 23 N CA 0.053 53.117 53.050 0.023 0.000 0.902 23 N CB 0.333 38.816 38.487 -0.006 0.000 1.076 23 N HN 0.782 nan 8.380 nan 0.000 0.455 24 I N 3.249 123.681 120.570 -0.230 0.000 2.530 24 I HA -0.250 3.943 4.170 0.038 0.000 0.257 24 I C 0.822 176.741 176.117 -0.330 0.000 1.179 24 I CA 1.118 62.121 61.300 -0.495 0.000 1.440 24 I CB 0.046 37.706 38.000 -0.567 0.000 1.087 24 I HN 0.513 nan 8.210 nan 0.000 0.440 25 N N 0.523 119.103 118.700 -0.200 0.000 2.205 25 N HA -0.024 4.739 4.740 0.038 0.000 0.201 25 N C 0.966 176.368 175.510 -0.181 0.000 1.128 25 N CA 0.424 53.376 53.050 -0.164 0.000 0.867 25 N CB 0.242 38.676 38.487 -0.089 0.000 0.996 25 N HN 0.625 nan 8.380 nan 0.000 0.503 26 E N 0.372 120.471 120.200 -0.168 0.000 2.463 26 E HA -0.039 4.334 4.350 0.038 0.000 0.193 26 E C -0.165 176.370 176.600 -0.108 0.000 1.041 26 E CA 0.094 56.462 56.400 -0.053 0.000 0.879 26 E CB -0.310 29.412 29.700 0.037 0.000 0.997 26 E HN 0.437 nan 8.360 nan 0.000 0.478 27 H N -1.551 117.328 119.070 -0.319 0.000 2.924 27 H HA 0.449 5.026 4.556 0.035 0.000 0.229 27 H C 0.498 175.349 175.328 -0.794 0.000 1.345 27 H CA -0.845 54.736 56.048 -0.778 0.000 1.044 27 H CB 0.054 29.526 29.762 -0.483 0.000 2.221 27 H HN -0.068 nan 8.280 nan 0.000 0.574 28 R N 0.205 120.322 120.500 -0.638 0.000 2.237 28 R HA -0.022 4.341 4.340 0.038 0.000 0.219 28 R C 0.310 176.507 176.300 -0.171 0.000 1.080 28 R CA 1.597 57.529 56.100 -0.280 0.000 0.995 28 R CB -0.200 30.039 30.300 -0.103 0.000 0.875 28 R HN 0.512 nan 8.270 nan 0.000 0.462 29 F N -1.121 118.857 119.950 0.047 0.000 2.727 29 F HA 0.251 4.831 4.527 0.089 0.000 0.302 29 F C 0.435 176.254 175.800 0.031 0.000 1.097 29 F CA -0.990 57.017 58.000 0.012 0.000 1.330 29 F CB -0.221 38.742 39.000 -0.062 0.000 1.084 29 F HN -0.189 nan 8.300 nan 0.000 0.578 30 L N 2.307 123.425 121.223 -0.176 0.000 2.313 30 L HA 0.683 5.046 4.340 0.038 0.000 0.282 30 L C -0.002 176.986 176.870 0.197 0.000 1.092 30 L CA -0.882 53.993 54.840 0.059 0.000 0.831 30 L CB 0.276 42.292 42.059 -0.071 0.000 1.159 30 L HN 0.200 nan 8.230 nan 0.000 0.442 31 A N 5.272 128.208 122.820 0.193 0.000 2.312 31 A HA 0.645 4.988 4.320 0.038 0.000 0.328 31 A C -1.075 176.600 177.584 0.152 0.000 1.158 31 A CA -0.650 51.474 52.037 0.145 0.000 0.821 31 A CB 1.006 20.051 19.000 0.076 0.000 1.170 31 A HN 0.755 nan 8.150 nan 0.000 0.490 32 L N 2.941 124.133 121.223 -0.052 0.000 2.287 32 L HA 0.643 5.006 4.340 0.038 0.000 0.287 32 L C -0.993 175.701 176.870 -0.293 0.000 1.022 32 L CA -0.112 54.504 54.840 -0.373 0.000 0.814 32 L CB 1.466 42.962 42.059 -0.939 0.000 1.217 32 L HN 0.361 nan 8.230 nan 0.000 0.420 33 V N 6.346 126.078 119.914 -0.304 0.000 2.409 33 V HA 0.466 4.609 4.120 0.038 0.000 0.291 33 V C -0.611 175.337 176.094 -0.244 0.000 1.020 33 V CA -0.462 61.718 62.300 -0.200 0.000 0.848 33 V CB 0.973 32.738 31.823 -0.098 0.000 0.990 33 V HN 0.633 nan 8.190 nan 0.000 0.430 39 G N 2.024 110.837 108.800 0.022 0.000 2.221 39 G HA2 -0.191 3.792 3.960 0.038 0.000 0.265 39 G HA3 -0.191 3.792 3.960 0.038 0.000 0.265 39 G C -0.452 174.471 174.900 0.039 0.000 1.041 39 G CA 0.821 45.933 45.100 0.019 0.000 0.807 39 G HN 1.585 nan 8.290 nan 0.000 0.502 40 S N -1.854 113.886 115.700 0.067 0.000 2.535 40 S HA 0.712 5.205 4.470 0.038 0.000 0.272 40 S C -1.085 173.612 174.600 0.161 0.000 1.149 40 S CA -0.704 57.548 58.200 0.088 0.000 0.888 40 S CB 2.497 65.734 63.200 0.061 0.000 1.110 40 S HN 1.659 nan 8.310 nan 0.000 0.463 41 L N 1.821 123.122 121.223 0.130 0.000 2.346 41 L HA 0.961 5.324 4.340 0.038 0.000 0.276 41 L C -1.027 175.850 176.870 0.011 0.000 1.006 41 L CA 0.118 55.021 54.840 0.105 0.000 0.817 41 L CB 1.259 43.400 42.059 0.137 0.000 1.272 41 L HN 1.106 nan 8.230 nan 0.000 0.421 42 c N 2.170 120.735 118.600 -0.059 0.000 3.291 42 c HA 0.907 5.500 4.570 0.038 0.000 0.316 42 c C 0.511 174.587 174.090 -0.023 0.000 1.391 42 c CA -0.331 55.970 56.329 -0.047 0.000 1.394 42 c CB 1.730 44.182 42.510 -0.098 0.000 1.744 42 c HN 1.060 nan 8.230 nan 0.000 0.461 43 G N -0.372 108.453 108.800 0.041 0.000 2.552 43 G HA2 0.801 4.784 3.960 0.038 0.000 0.318 43 G HA3 0.801 4.784 3.960 0.038 0.000 0.318 43 G C -0.365 174.576 174.900 0.068 0.000 1.240 43 G CA 0.165 45.330 45.100 0.108 0.000 1.002 43 G HN 1.349 nan 8.290 nan 0.000 0.493 44 G N -2.197 106.666 108.800 0.106 0.000 2.600 44 G HA2 0.563 4.546 3.960 0.038 0.000 0.293 44 G HA3 0.563 4.546 3.960 0.038 0.000 0.293 44 G C -1.455 173.509 174.900 0.105 0.000 1.408 44 G CA -0.361 44.798 45.100 0.100 0.000 0.782 44 G HN 0.719 nan 8.290 nan 0.000 0.482 45 T N 0.623 115.222 114.554 0.075 0.000 2.879 45 T HA 0.422 4.795 4.350 0.038 0.000 0.290 45 T C -0.788 173.936 174.700 0.039 0.000 0.993 45 T CA -0.355 61.727 62.100 -0.029 0.000 0.975 45 T CB 1.674 70.212 68.868 -0.549 0.000 0.981 45 T HN 0.562 nan 8.240 nan 0.000 0.439 46 L N 5.569 126.849 121.223 0.096 0.000 2.385 46 L HA 0.403 4.766 4.340 0.038 0.000 0.281 46 L C 1.010 177.944 176.870 0.107 0.000 1.106 46 L CA 0.109 55.023 54.840 0.123 0.000 0.856 46 L CB -0.133 42.006 42.059 0.133 0.000 1.186 46 L HN 0.777 nan 8.230 nan 0.000 0.453 47 I N 1.124 121.783 120.570 0.148 0.000 3.783 47 I HA 0.372 4.565 4.170 0.038 0.000 0.310 47 I C 0.113 176.308 176.117 0.130 0.000 1.274 47 I CA -0.040 61.345 61.300 0.141 0.000 1.294 47 I CB -0.190 37.930 38.000 0.201 0.000 1.051 47 I HN 0.705 nan 8.210 nan 0.000 0.435 48 N N -0.433 118.367 118.700 0.167 0.000 3.449 48 N HA 0.135 4.898 4.740 0.038 0.000 0.312 48 N C -0.281 175.330 175.510 0.169 0.000 1.557 48 N CA -0.795 52.346 53.050 0.151 0.000 0.864 48 N CB 0.273 38.847 38.487 0.144 0.000 1.799 48 N HN -0.025 nan 8.380 nan 0.000 0.554 49 Q N -0.742 119.149 119.800 0.151 0.000 2.482 49 Q HA 0.148 4.511 4.340 0.038 0.000 0.209 49 Q C -0.195 175.870 176.000 0.108 0.000 0.961 49 Q CA 0.859 56.731 55.803 0.115 0.000 0.945 49 Q CB 0.062 28.851 28.738 0.084 0.000 1.012 49 Q HN 0.588 nan 8.270 nan 0.000 0.515 50 E N -1.683 118.622 120.200 0.176 0.000 2.702 50 E HA 0.071 4.444 4.350 0.038 0.000 0.225 50 E C -1.055 175.480 176.600 -0.107 0.000 0.942 50 E CA -0.179 56.237 56.400 0.027 0.000 1.210 50 E CB 0.855 30.555 29.700 -0.001 0.000 1.143 50 E HN 0.116 nan 8.360 nan 0.000 0.544 51 W N 0.540 121.865 121.300 0.042 0.000 3.022 51 W HA 0.509 5.193 4.660 0.040 0.000 0.335 51 W C -0.711 175.848 176.519 0.066 0.000 1.133 51 W CA -0.592 56.785 57.345 0.055 0.000 1.219 51 W CB 1.402 30.890 29.460 0.047 0.000 1.409 51 W HN -0.343 nan 8.180 nan 0.000 0.507 52 V N 4.010 124.106 119.914 0.304 0.000 2.656 52 V HA 0.491 4.634 4.120 0.038 0.000 0.307 52 V C -0.471 175.782 176.094 0.266 0.000 1.051 52 V CA -1.105 61.328 62.300 0.221 0.000 0.893 52 V CB 1.848 33.744 31.823 0.121 0.000 0.999 52 V HN 0.398 nan 8.190 nan 0.000 0.426 53 L N 3.562 124.945 121.223 0.266 0.000 2.295 53 L HA 0.747 5.110 4.340 0.038 0.000 0.285 53 L C 0.198 177.208 176.870 0.233 0.000 1.035 53 L CA 0.223 55.242 54.840 0.297 0.000 0.806 53 L CB 1.977 44.290 42.059 0.423 0.000 1.214 53 L HN 0.815 nan 8.230 nan 0.000 0.426 54 T N 1.636 116.295 114.554 0.175 0.000 2.618 54 T HA 0.730 5.103 4.350 0.038 0.000 0.286 54 T C -1.276 173.439 174.700 0.025 0.000 1.027 54 T CA -0.228 61.925 62.100 0.088 0.000 1.063 54 T CB 1.590 70.478 68.868 0.033 0.000 1.440 54 T HN 0.581 nan 8.240 nan 0.000 0.505 55 A N 0.834 123.590 122.820 -0.106 0.000 2.310 55 A HA 0.543 4.886 4.320 0.038 0.000 0.299 55 A C 1.312 178.761 177.584 -0.225 0.000 1.147 55 A CA -0.299 51.612 52.037 -0.210 0.000 0.818 55 A CB 0.511 19.237 19.000 -0.457 0.000 1.096 55 A HN 0.927 nan 8.150 nan 0.000 0.495 56 R N 1.929 122.360 120.500 -0.114 0.000 2.148 56 R HA -0.163 4.200 4.340 0.038 0.000 0.227 56 R C 1.399 177.601 176.300 -0.164 0.000 1.103 56 R CA 1.747 57.808 56.100 -0.065 0.000 0.983 56 R CB -0.609 29.709 30.300 0.030 0.000 0.874 56 R HN 0.960 nan 8.270 nan 0.000 0.451 57 H N -0.291 118.536 119.070 -0.406 0.000 2.545 57 H HA 0.018 4.598 4.556 0.040 0.000 0.282 57 H C 0.761 175.860 175.328 -0.381 0.000 1.020 57 H CA 0.957 56.557 56.048 -0.746 0.000 1.243 57 H CB -0.155 28.462 29.762 -1.909 0.000 1.377 57 H HN 0.279 nan 8.280 nan 0.000 0.581 58 c N 1.096 119.387 118.600 -0.514 0.000 2.500 58 c HA -0.014 4.579 4.570 0.038 0.000 0.273 58 c C 1.022 175.040 174.090 -0.119 0.000 1.428 58 c CA 0.045 56.193 56.329 -0.303 0.000 1.766 58 c CB -1.019 41.309 42.510 -0.304 0.000 1.817 58 c HN 0.478 nan 8.230 nan 0.000 0.543 59 D N 1.610 121.956 120.400 -0.091 0.000 2.508 59 D HA 0.151 4.814 4.640 0.038 0.000 0.224 59 D C 0.570 176.870 176.300 0.001 0.000 1.171 59 D CA 0.325 54.308 54.000 -0.028 0.000 1.006 59 D CB -0.074 40.713 40.800 -0.021 0.000 1.073 59 D HN 0.447 nan 8.370 nan 0.000 0.513 63 N N -0.620 118.111 118.700 0.052 0.000 2.714 63 N HA -0.158 4.605 4.740 0.038 0.000 0.253 63 N C 0.316 175.884 175.510 0.097 0.000 1.024 63 N CA 1.172 54.265 53.050 0.072 0.000 0.726 63 N CB -0.758 37.765 38.487 0.060 0.000 0.908 63 N HN 0.808 nan 8.380 nan 0.000 0.542 64 M N 0.663 120.317 119.600 0.091 0.000 2.228 64 M HA 0.115 4.618 4.480 0.038 0.000 0.351 64 M C 0.097 176.433 176.300 0.061 0.000 1.233 64 M CA 0.383 55.725 55.300 0.070 0.000 1.129 64 M CB 0.473 33.097 32.600 0.039 0.000 1.604 64 M HN 0.092 nan 8.290 nan 0.000 0.457 65 R N 5.365 125.851 120.500 -0.023 0.000 2.621 65 R HA 0.673 5.036 4.340 0.038 0.000 0.292 65 R C -1.416 174.665 176.300 -0.366 0.000 0.969 65 R CA -0.662 55.257 56.100 -0.302 0.000 0.887 65 R CB 1.845 32.014 30.300 -0.219 0.000 1.180 65 R HN 0.688 nan 8.270 nan 0.000 0.450 66 I N 2.960 123.171 120.570 -0.597 0.000 2.418 66 I HA 0.334 4.527 4.170 0.038 0.000 0.287 66 I C -1.050 174.727 176.117 -0.567 0.000 1.008 66 I CA -0.838 60.217 61.300 -0.409 0.000 1.104 66 I CB 1.308 39.161 38.000 -0.245 0.000 1.264 66 I HN 0.461 nan 8.210 nan 0.000 0.438 67 Y N 6.132 126.299 120.300 -0.221 0.000 2.335 67 Y HA 0.532 5.104 4.550 0.037 0.000 0.338 67 Y C -0.319 175.509 175.900 -0.120 0.000 0.977 67 Y CA -0.869 57.117 58.100 -0.189 0.000 1.114 67 Y CB 1.369 39.688 38.460 -0.235 0.000 1.182 67 Y HN 0.225 nan 8.280 nan 0.000 0.463 68 L N 1.614 122.875 121.223 0.062 0.000 2.322 68 L HA 0.545 4.908 4.340 0.038 0.000 0.269 68 L C 1.067 178.004 176.870 0.112 0.000 1.012 68 L CA -0.486 54.402 54.840 0.079 0.000 0.815 68 L CB 1.112 43.198 42.059 0.045 0.000 1.295 68 L HN 0.913 nan 8.230 nan 0.000 0.438 69 G N 1.550 110.432 108.800 0.137 0.000 2.179 69 G HA2 -0.234 3.749 3.960 0.038 0.000 0.257 69 G HA3 -0.234 3.749 3.960 0.038 0.000 0.257 69 G C 0.265 175.258 174.900 0.156 0.000 1.010 69 G CA 0.011 45.204 45.100 0.156 0.000 0.736 69 G HN 0.335 nan 8.290 nan 0.000 0.513 70 M N -0.882 118.844 119.600 0.210 0.000 2.277 70 M HA 0.524 5.027 4.480 0.038 0.000 0.350 70 M C 0.725 177.323 176.300 0.497 0.000 1.180 70 M CA -0.130 55.302 55.300 0.221 0.000 1.103 70 M CB 1.442 34.057 32.600 0.026 0.000 1.577 70 M HN 0.439 nan 8.290 nan 0.000 0.459 71 H N 1.541 120.774 119.070 0.272 0.000 4.025 71 H HA 0.287 4.864 4.556 0.036 0.000 0.129 71 H C 0.099 175.624 175.328 0.328 0.000 1.189 71 H CA 0.072 56.323 56.048 0.337 0.000 1.007 71 H CB 0.415 30.260 29.762 0.139 0.000 1.335 71 H HN 0.591 nan 8.280 nan 0.000 0.302 72 N N 1.906 120.754 118.700 0.247 0.000 2.442 72 N HA 0.008 4.771 4.740 0.038 0.000 0.265 72 N C 0.871 176.429 175.510 0.080 0.000 1.138 72 N CA 0.190 53.324 53.050 0.140 0.000 0.956 72 N CB 0.734 39.315 38.487 0.157 0.000 1.067 72 N HN 0.508 nan 8.380 nan 0.000 0.474 73 L N 3.009 124.259 121.223 0.045 0.000 2.353 73 L HA -0.092 4.271 4.340 0.038 0.000 0.220 73 L C 1.494 178.332 176.870 -0.052 0.000 1.133 73 L CA 1.048 55.846 54.840 -0.071 0.000 0.798 73 L CB -0.092 41.907 42.059 -0.101 0.000 0.922 73 L HN 0.474 nan 8.230 nan 0.000 0.445 74 K N -0.733 119.663 120.400 -0.006 0.000 2.374 74 K HA 0.240 4.583 4.320 0.038 0.000 0.202 74 K C -0.304 176.299 176.600 0.005 0.000 1.040 74 K CA 0.028 56.311 56.287 -0.007 0.000 1.085 74 K CB 1.418 33.920 32.500 0.003 0.000 0.873 74 K HN -0.003 nan 8.250 nan 0.000 0.539 75 V N 2.932 122.857 119.914 0.020 0.000 2.454 75 V HA 0.233 4.376 4.120 0.038 0.000 0.267 75 V C -0.442 175.664 176.094 0.020 0.000 0.993 75 V CA -0.686 61.628 62.300 0.023 0.000 0.836 75 V CB 1.125 32.972 31.823 0.039 0.000 1.055 75 V HN 0.167 nan 8.190 nan 0.000 0.452 76 L N 3.736 124.962 121.223 0.005 0.000 2.462 76 L HA 0.280 4.643 4.340 0.038 0.000 0.272 76 L C 0.675 177.549 176.870 0.007 0.000 1.166 76 L CA -0.071 54.770 54.840 0.001 0.000 0.880 76 L CB 0.245 42.301 42.059 -0.003 0.000 1.142 76 L HN 0.547 nan 8.230 nan 0.000 0.473 77 N N 3.122 121.818 118.700 -0.006 0.000 2.407 77 N HA -0.029 4.734 4.740 0.038 0.000 0.250 77 N C 0.930 176.471 175.510 0.052 0.000 1.236 77 N CA 0.155 53.194 53.050 -0.018 0.000 0.879 77 N CB 0.837 39.253 38.487 -0.118 0.000 1.088 77 N HN 0.459 nan 8.380 nan 0.000 0.450 78 K N 0.486 120.936 120.400 0.083 0.000 2.211 78 K HA -0.148 4.195 4.320 0.038 0.000 0.204 78 K C 0.415 177.064 176.600 0.081 0.000 1.047 78 K CA 1.288 57.619 56.287 0.074 0.000 0.935 78 K CB 0.072 32.614 32.500 0.069 0.000 0.728 78 K HN 0.607 nan 8.250 nan 0.000 0.452 79 D N -0.146 120.327 120.400 0.123 0.000 2.342 79 D HA 0.064 4.727 4.640 0.038 0.000 0.221 79 D C 0.121 176.482 176.300 0.102 0.000 1.101 79 D CA -0.218 53.846 54.000 0.106 0.000 0.837 79 D CB -0.099 40.767 40.800 0.111 0.000 0.938 79 D HN -0.012 nan 8.370 nan 0.000 0.508 80 A N 0.631 123.507 122.820 0.095 0.000 2.498 80 A HA 0.478 4.821 4.320 0.038 0.000 0.239 80 A C -0.101 177.533 177.584 0.084 0.000 1.068 80 A CA -0.009 52.082 52.037 0.091 0.000 0.766 80 A CB 0.196 19.240 19.000 0.074 0.000 1.003 80 A HN 0.362 nan 8.150 nan 0.000 0.497 81 L N 1.531 122.805 121.223 0.086 0.000 2.409 81 L HA 0.571 4.934 4.340 0.038 0.000 0.262 81 L C 0.233 177.098 176.870 -0.009 0.000 0.992 81 L CA -0.633 54.231 54.840 0.040 0.000 0.817 81 L CB 2.111 44.175 42.059 0.009 0.000 1.350 81 L HN 0.873 nan 8.230 nan 0.000 0.411 82 R N 2.433 122.866 120.500 -0.112 0.000 2.460 82 R HA 0.641 5.004 4.340 0.038 0.000 0.303 82 R C -1.041 174.970 176.300 -0.483 0.000 0.968 82 R CA -0.606 55.218 56.100 -0.461 0.000 0.889 82 R CB 1.161 31.191 30.300 -0.450 0.000 1.123 82 R HN 0.584 nan 8.270 nan 0.000 0.455 83 R N 2.881 122.958 120.500 -0.704 0.000 2.855 83 R HA 0.491 4.854 4.340 0.038 0.000 0.266 83 R C -1.245 174.539 176.300 -0.860 0.000 1.034 83 R CA -0.725 55.049 56.100 -0.543 0.000 0.944 83 R CB 1.335 31.479 30.300 -0.261 0.000 1.219 83 R HN 0.453 nan 8.270 nan 0.000 0.474 84 F N 0.257 120.122 119.950 -0.142 0.000 2.588 84 F HA 0.474 5.025 4.527 0.040 0.000 0.314 84 F C -1.973 173.760 175.800 -0.111 0.000 1.069 84 F CA -2.355 55.573 58.000 -0.121 0.000 0.931 84 F CB 1.813 40.753 39.000 -0.100 0.000 1.260 84 F HN 0.173 nan 8.300 nan 0.000 0.465 85 P HA 0.156 nan 4.420 nan 0.000 0.271 85 P C -0.114 177.179 177.300 -0.013 0.000 1.226 85 P CA -0.143 62.960 63.100 0.005 0.000 0.765 85 P CB 1.212 32.920 31.700 0.014 0.000 0.835 86 K N 2.127 122.476 120.400 -0.085 0.000 2.313 86 K HA 0.118 4.461 4.320 0.038 0.000 0.197 86 K C 0.178 176.699 176.600 -0.132 0.000 1.061 86 K CA 0.516 56.742 56.287 -0.101 0.000 0.980 86 K CB 0.589 33.016 32.500 -0.123 0.000 0.888 86 K HN 0.454 nan 8.250 nan 0.000 0.502 87 E N 0.365 120.451 120.200 -0.189 0.000 2.312 87 E HA 0.272 4.645 4.350 0.038 0.000 0.267 87 E C -1.513 174.961 176.600 -0.210 0.000 0.894 87 E CA -0.875 55.394 56.400 -0.218 0.000 0.773 87 E CB 2.483 32.112 29.700 -0.118 0.000 1.241 87 E HN -0.092 nan 8.360 nan 0.000 0.432 88 K N 2.472 122.630 120.400 -0.402 0.000 2.553 88 K HA 0.381 4.724 4.320 0.038 0.000 0.250 88 K C -2.074 174.325 176.600 -0.336 0.000 0.953 88 K CA -0.508 55.684 56.287 -0.158 0.000 0.800 88 K CB 1.105 33.602 32.500 -0.004 0.000 1.243 88 K HN 0.487 nan 8.250 nan 0.000 0.435 89 Y N 3.391 123.854 120.300 0.273 0.000 2.524 89 Y HA 0.585 5.159 4.550 0.040 0.000 0.347 89 Y C -0.448 175.762 175.900 0.517 0.000 1.005 89 Y CA -0.824 57.428 58.100 0.254 0.000 1.025 89 Y CB 1.643 40.201 38.460 0.163 0.000 1.275 89 Y HN 0.532 nan 8.280 nan 0.000 0.460 90 F N -1.863 118.441 119.950 0.589 0.000 2.789 90 F HA 0.792 5.341 4.527 0.036 0.000 0.319 90 F C -1.406 174.594 175.800 0.333 0.000 1.168 90 F CA -1.919 56.341 58.000 0.433 0.000 0.934 90 F CB 0.298 39.444 39.000 0.243 0.000 1.375 90 F HN 0.395 nan 8.300 nan 0.000 0.480 91 C N 1.920 121.398 119.300 0.296 0.000 2.527 91 C HA 0.476 4.959 4.460 0.038 0.000 0.396 91 C C 1.353 176.465 174.990 0.203 0.000 1.289 91 C CA -0.430 58.635 59.018 0.077 0.000 2.047 91 C CB 0.138 27.847 27.740 -0.052 0.000 2.568 91 C HN 0.752 nan 8.230 nan 0.000 0.573 92 L N 2.866 124.145 121.223 0.094 0.000 2.728 92 L HA 0.135 4.498 4.340 0.038 0.000 0.238 92 L C 0.992 177.911 176.870 0.080 0.000 1.143 92 L CA 0.304 55.208 54.840 0.107 0.000 0.937 92 L CB -0.435 41.656 42.059 0.052 0.000 1.225 92 L HN 0.796 nan 8.230 nan 0.000 0.507 93 N N -0.808 117.925 118.700 0.055 0.000 2.401 93 N HA 0.016 4.779 4.740 0.038 0.000 0.264 93 N C 0.253 175.783 175.510 0.033 0.000 1.238 93 N CA -0.304 52.765 53.050 0.031 0.000 0.889 93 N CB -0.443 38.046 38.487 0.004 0.000 1.196 93 N HN 0.045 nan 8.380 nan 0.000 0.511 94 T N -1.997 112.591 114.554 0.058 0.000 2.899 94 T HA 0.449 4.822 4.350 0.038 0.000 0.295 94 T C 0.647 175.362 174.700 0.025 0.000 1.033 94 T CA -0.500 61.630 62.100 0.050 0.000 1.084 94 T CB 1.749 70.659 68.868 0.070 0.000 0.979 94 T HN 0.144 nan 8.240 nan 0.000 0.532 95 R N 0.536 121.044 120.500 0.013 0.000 2.583 95 R HA 0.298 4.661 4.340 0.038 0.000 0.212 95 R C 1.267 177.548 176.300 -0.032 0.000 1.350 95 R CA -0.152 55.945 56.100 -0.004 0.000 0.985 95 R CB -0.096 30.206 30.300 0.002 0.000 2.068 95 R HN 0.911 nan 8.270 nan 0.000 0.516 96 D N -0.682 119.691 120.400 -0.045 0.000 3.786 96 D HA -0.277 4.386 4.640 0.038 0.000 0.174 96 D C -0.050 176.235 176.300 -0.026 0.000 1.525 96 D CA 2.147 56.127 54.000 -0.034 0.000 0.824 96 D CB -1.644 39.147 40.800 -0.016 0.000 0.790 96 D HN 0.587 nan 8.370 nan 0.000 0.449 97 T N -2.726 111.814 114.554 -0.023 0.000 2.952 97 T HA 0.632 5.005 4.350 0.038 0.000 0.286 97 T C 0.401 175.078 174.700 -0.037 0.000 1.024 97 T CA -1.160 60.937 62.100 -0.004 0.000 1.029 97 T CB 1.676 70.564 68.868 0.034 0.000 1.094 97 T HN 0.037 nan 8.240 nan 0.000 0.515 98 I N 1.406 121.972 120.570 -0.008 0.000 2.352 98 I HA 0.264 4.457 4.170 0.038 0.000 0.290 98 I C -0.302 175.867 176.117 0.086 0.000 1.036 98 I CA -0.003 61.282 61.300 -0.026 0.000 1.336 98 I CB -0.235 37.779 38.000 0.023 0.000 1.407 98 I HN 0.834 nan 8.210 nan 0.000 0.497 99 W N 4.211 125.491 121.300 -0.033 0.000 6.562 99 W HA -0.282 4.401 4.660 0.040 0.000 0.418 99 W C 0.445 176.970 176.519 0.009 0.000 1.645 99 W CA 0.187 57.523 57.345 -0.016 0.000 1.086 99 W CB -1.147 28.295 29.460 -0.030 0.000 2.865 99 W HN 0.522 nan 8.180 nan 0.000 1.517 100 D N 1.478 121.957 120.400 0.132 0.000 2.488 100 D HA 0.034 4.697 4.640 0.038 0.000 0.238 100 D C 0.850 177.243 176.300 0.156 0.000 1.138 100 D CA 0.668 54.742 54.000 0.123 0.000 0.873 100 D CB 0.509 41.347 40.800 0.063 0.000 1.183 100 D HN 0.248 nan 8.370 nan 0.000 0.458 101 K N 1.902 122.393 120.400 0.152 0.000 3.419 101 K HA -0.227 4.116 4.320 0.038 0.000 0.272 101 K C -0.786 175.854 176.600 0.067 0.000 0.973 101 K CA 0.406 56.767 56.287 0.124 0.000 0.749 101 K CB -0.953 31.625 32.500 0.130 0.000 1.403 101 K HN 0.463 nan 8.250 nan 0.000 0.456 102 D N 1.776 122.226 120.400 0.083 0.000 2.508 102 D HA 0.321 4.984 4.640 0.038 0.000 0.224 102 D C -0.441 175.833 176.300 -0.043 0.000 1.171 102 D CA 0.063 54.118 54.000 0.092 0.000 1.006 102 D CB 0.072 40.955 40.800 0.139 0.000 1.073 102 D HN 0.410 nan 8.370 nan 0.000 0.513 103 I N 2.250 122.787 120.570 -0.056 0.000 2.775 103 I HA 0.393 4.586 4.170 0.038 0.000 0.295 103 I C -1.926 174.259 176.117 0.113 0.000 1.287 103 I CA -0.851 60.402 61.300 -0.078 0.000 1.029 103 I CB 1.785 39.550 38.000 -0.392 0.000 1.282 103 I HN 0.152 nan 8.210 nan 0.000 0.426 104 M N 8.052 127.774 119.600 0.204 0.000 2.324 104 M HA 0.498 5.001 4.480 0.038 0.000 0.288 104 M C -2.431 174.099 176.300 0.384 0.000 1.097 104 M CA -0.746 54.765 55.300 0.353 0.000 0.928 104 M CB 2.070 34.814 32.600 0.240 0.000 1.648 104 M HN 0.577 nan 8.290 nan 0.000 0.460 105 L N 6.319 127.852 121.223 0.516 0.000 2.296 105 L HA 0.708 5.071 4.340 0.038 0.000 0.286 105 L C -1.778 175.402 176.870 0.517 0.000 1.023 105 L CA -0.147 54.974 54.840 0.469 0.000 0.812 105 L CB 1.381 43.630 42.059 0.316 0.000 1.223 105 L HN 0.773 nan 8.230 nan 0.000 0.421 106 I N 4.923 125.743 120.570 0.415 0.000 2.465 106 I HA 0.490 4.683 4.170 0.038 0.000 0.291 106 I C -0.245 175.871 176.117 -0.001 0.000 1.014 106 I CA -0.699 60.723 61.300 0.203 0.000 1.093 106 I CB 1.810 39.872 38.000 0.103 0.000 1.267 106 I HN 0.579 nan 8.210 nan 0.000 0.431 107 R N 6.418 126.642 120.500 -0.461 0.000 2.297 107 R HA 0.571 4.934 4.340 0.038 0.000 0.308 107 R C -0.920 175.092 176.300 -0.481 0.000 1.029 107 R CA -0.590 54.881 56.100 -1.048 0.000 0.929 107 R CB 0.879 30.235 30.300 -1.574 0.000 1.046 107 R HN 0.594 nan 8.270 nan 0.000 0.461 108 L N 3.829 124.820 121.223 -0.387 0.000 2.453 108 L HA 0.048 4.411 4.340 0.038 0.000 0.261 108 L C 1.826 178.600 176.870 -0.161 0.000 1.179 108 L CA -0.511 54.211 54.840 -0.196 0.000 0.813 108 L CB 0.647 42.623 42.059 -0.138 0.000 1.110 108 L HN 0.819 nan 8.230 nan 0.000 0.466 109 N N 1.457 120.120 118.700 -0.062 0.000 2.244 109 N HA -0.104 4.659 4.740 0.038 0.000 0.183 109 N C 0.321 175.812 175.510 -0.032 0.000 1.016 109 N CA 1.135 54.170 53.050 -0.024 0.000 0.866 109 N CB 0.195 38.725 38.487 0.072 0.000 0.980 109 N HN 0.566 nan 8.380 nan 0.000 0.430 110 R N -0.040 120.442 120.500 -0.030 0.000 2.698 110 R HA 0.460 4.823 4.340 0.038 0.000 0.275 110 R C -2.811 173.472 176.300 -0.030 0.000 1.001 110 R CA -1.742 54.345 56.100 -0.023 0.000 0.896 110 R CB 2.299 32.599 30.300 0.001 0.000 1.218 110 R HN 0.036 nan 8.270 nan 0.000 0.462 111 P HA 0.055 nan 4.420 nan 0.000 0.272 111 P C -0.861 176.443 177.300 0.007 0.000 1.240 111 P CA -0.472 62.629 63.100 0.000 0.000 0.791 111 P CB 0.589 32.300 31.700 0.019 0.000 0.978 112 V N -0.994 118.931 119.914 0.020 0.000 2.487 112 V HA 0.605 4.748 4.120 0.038 0.000 0.298 112 V C -0.189 175.925 176.094 0.033 0.000 1.028 112 V CA -0.980 61.334 62.300 0.023 0.000 0.860 112 V CB 1.731 33.569 31.823 0.024 0.000 0.991 112 V HN 0.259 nan 8.190 nan 0.000 0.427 113 R N 2.863 123.379 120.500 0.028 0.000 2.560 113 R HA 0.418 4.781 4.340 0.038 0.000 0.270 113 R C -0.163 176.153 176.300 0.026 0.000 1.074 113 R CA -0.564 55.552 56.100 0.027 0.000 1.140 113 R CB 0.397 30.709 30.300 0.020 0.000 1.073 113 R HN 0.843 nan 8.270 nan 0.000 0.527 114 N N 0.217 118.931 118.700 0.023 0.000 2.458 114 N HA 0.033 4.796 4.740 0.038 0.000 0.258 114 N C -0.181 175.327 175.510 -0.003 0.000 1.219 114 N CA 0.379 53.438 53.050 0.015 0.000 0.902 114 N CB 0.577 39.072 38.487 0.014 0.000 1.076 114 N HN 0.614 nan 8.380 nan 0.000 0.455 115 S N -0.416 115.273 115.700 -0.019 0.000 2.752 115 S HA 0.694 5.187 4.470 0.038 0.000 0.284 115 S C 0.831 175.358 174.600 -0.122 0.000 1.189 115 S CA -0.352 57.818 58.200 -0.051 0.000 0.835 115 S CB 0.719 63.906 63.200 -0.023 0.000 1.192 115 S HN 0.387 nan 8.310 nan 0.000 0.506 116 A N 0.366 123.047 122.820 -0.232 0.000 1.958 116 A HA -0.107 4.236 4.320 0.038 0.000 0.221 116 A C 1.414 178.670 177.584 -0.547 0.000 1.178 116 A CA 2.169 53.929 52.037 -0.460 0.000 0.642 116 A CB -1.286 17.287 19.000 -0.712 0.000 0.816 116 A HN 0.916 nan 8.150 nan 0.000 0.453 117 H N -2.534 116.504 119.070 -0.054 0.000 2.674 117 H HA 0.535 5.113 4.556 0.037 0.000 0.274 117 H C -0.648 174.646 175.328 -0.058 0.000 1.121 117 H CA -0.326 55.672 56.048 -0.084 0.000 1.132 117 H CB 0.567 30.294 29.762 -0.057 0.000 1.606 117 H HN 0.322 nan 8.280 nan 0.000 0.558 118 I N 1.392 121.981 120.570 0.032 0.000 2.499 118 I HA 0.665 4.858 4.170 0.038 0.000 0.288 118 I C -0.902 175.234 176.117 0.033 0.000 1.048 118 I CA -0.865 60.461 61.300 0.043 0.000 1.062 118 I CB 1.995 40.029 38.000 0.055 0.000 1.238 118 I HN 0.112 nan 8.210 nan 0.000 0.426 119 A N 7.675 130.532 122.820 0.061 0.000 2.582 119 A HA 0.781 5.124 4.320 0.038 0.000 0.297 119 A C -3.045 174.625 177.584 0.143 0.000 1.059 119 A CA -1.109 50.978 52.037 0.084 0.000 0.705 119 A CB 1.817 20.860 19.000 0.072 0.000 1.279 119 A HN 0.344 nan 8.150 nan 0.000 0.404 120 P HA 0.408 nan 4.420 nan 0.000 0.274 120 P C -0.780 176.591 177.300 0.118 0.000 1.246 120 P CA -0.260 62.920 63.100 0.134 0.000 0.795 120 P CB 1.050 32.813 31.700 0.104 0.000 1.006 121 L N 1.211 122.460 121.223 0.043 0.000 2.349 121 L HA 0.294 4.657 4.340 0.038 0.000 0.278 121 L C 0.306 177.170 176.870 -0.010 0.000 0.996 121 L CA -0.390 54.389 54.840 -0.101 0.000 0.825 121 L CB 1.790 43.528 42.059 -0.536 0.000 1.243 121 L HN 0.429 nan 8.230 nan 0.000 0.412 122 S N 3.838 119.563 115.700 0.042 0.000 2.607 122 S HA 0.553 5.046 4.470 0.038 0.000 0.272 122 S C -0.157 174.536 174.600 0.154 0.000 1.166 122 S CA -0.630 57.625 58.200 0.091 0.000 1.021 122 S CB 0.864 64.097 63.200 0.055 0.000 1.113 122 S HN 0.460 nan 8.310 nan 0.000 0.531 123 L N 2.755 124.045 121.223 0.112 0.000 2.350 123 L HA 0.389 4.752 4.340 0.038 0.000 0.275 123 L C -1.982 174.946 176.870 0.097 0.000 1.099 123 L CA -1.825 53.078 54.840 0.104 0.000 0.808 123 L CB 0.368 42.454 42.059 0.045 0.000 1.149 123 L HN 0.407 nan 8.230 nan 0.000 0.442 124 P HA 0.099 nan 4.420 nan 0.000 0.271 124 P C -0.543 176.880 177.300 0.205 0.000 1.218 124 P CA -0.378 62.806 63.100 0.139 0.000 0.780 124 P CB 1.136 32.924 31.700 0.146 0.000 0.901 128 P HA 0.403 nan 4.420 nan 0.000 0.276 128 P C -2.595 174.553 177.300 -0.253 0.000 1.252 128 P CA -0.834 61.989 63.100 -0.462 0.000 0.802 128 P CB 0.483 31.908 31.700 -0.460 0.000 1.035 132 V N 2.426 122.334 119.914 -0.010 0.000 2.720 132 V HA 0.345 4.488 4.120 0.038 0.000 0.307 132 V C 1.637 177.733 176.094 0.003 0.000 1.071 132 V CA 2.152 64.457 62.300 0.008 0.000 1.199 132 V CB 0.182 32.017 31.823 0.020 0.000 0.900 132 V HN 1.632 nan 8.190 nan 0.000 0.494 133 G N 3.620 112.424 108.800 0.007 0.000 2.234 133 G HA2 -0.247 3.736 3.960 0.038 0.000 0.235 133 G HA3 -0.247 3.736 3.960 0.038 0.000 0.235 133 G C 0.427 175.325 174.900 -0.003 0.000 0.997 133 G CA 0.110 45.212 45.100 0.003 0.000 0.623 133 G HN 0.790 nan 8.290 nan 0.000 0.514 134 S N 0.195 115.890 115.700 -0.009 0.000 2.558 134 S HA 0.396 4.889 4.470 0.038 0.000 0.288 134 S C 0.785 175.378 174.600 -0.012 0.000 1.318 134 S CA 0.045 58.236 58.200 -0.014 0.000 1.056 134 S CB 1.724 64.910 63.200 -0.023 0.000 0.853 134 S HN 0.755 nan 8.310 nan 0.000 0.505 135 V N 3.141 123.049 119.914 -0.010 0.000 2.530 135 V HA 0.243 4.386 4.120 0.038 0.000 0.282 135 V C 0.239 176.324 176.094 -0.015 0.000 1.048 135 V CA -0.419 61.876 62.300 -0.008 0.000 0.997 135 V CB 0.310 32.132 31.823 -0.002 0.000 0.987 135 V HN 1.011 nan 8.190 nan 0.000 0.477 136 c N 4.635 123.222 118.600 -0.022 0.000 2.634 136 c HA 0.695 5.288 4.570 0.038 0.000 0.313 136 c C 0.127 174.206 174.090 -0.018 0.000 1.198 136 c CA -1.078 55.231 56.329 -0.033 0.000 1.605 136 c CB 1.736 44.196 42.510 -0.085 0.000 2.196 136 c HN 0.895 nan 8.230 nan 0.000 0.486 137 R N 1.831 122.332 120.500 0.002 0.000 2.349 137 R HA 0.778 5.141 4.340 0.038 0.000 0.299 137 R C -0.567 175.747 176.300 0.023 0.000 1.027 137 R CA -0.223 55.892 56.100 0.025 0.000 0.958 137 R CB 0.292 30.630 30.300 0.063 0.000 1.047 137 R HN 0.769 nan 8.270 nan 0.000 0.468 138 I N 1.523 122.110 120.570 0.029 0.000 2.797 138 I HA 0.667 4.860 4.170 0.038 0.000 0.307 138 I C -0.465 175.673 176.117 0.034 0.000 1.033 138 I CA -1.194 60.138 61.300 0.055 0.000 1.071 138 I CB 2.097 40.151 38.000 0.088 0.000 1.255 138 I HN 0.631 nan 8.210 nan 0.000 0.445 139 M N 2.559 122.173 119.600 0.023 0.000 2.490 139 M HA 0.915 5.418 4.480 0.038 0.000 0.286 139 M C -0.819 175.404 176.300 -0.128 0.000 1.185 139 M CA -0.404 54.842 55.300 -0.090 0.000 0.912 139 M CB 2.127 34.644 32.600 -0.139 0.000 1.744 139 M HN 1.034 nan 8.290 nan 0.000 0.494 140 G N 0.554 109.188 108.800 -0.277 0.000 2.316 140 G HA2 0.339 4.322 3.960 0.038 0.000 0.296 140 G HA3 0.339 4.322 3.960 0.038 0.000 0.296 140 G C -1.871 172.839 174.900 -0.315 0.000 1.399 140 G CA -0.791 44.155 45.100 -0.257 0.000 0.833 140 G HN 0.887 nan 8.290 nan 0.000 0.565 141 W N 1.157 122.393 121.300 -0.106 0.000 3.325 141 W HA 0.362 5.043 4.660 0.035 0.000 0.370 141 W C 1.165 177.632 176.519 -0.087 0.000 1.169 141 W CA -0.020 57.259 57.345 -0.109 0.000 1.874 141 W CB 0.747 30.129 29.460 -0.129 0.000 1.076 141 W HN 0.792 nan 8.180 nan 0.000 0.684 142 G N 0.718 109.577 108.800 0.098 0.000 2.653 142 G HA2 0.098 4.081 3.960 0.038 0.000 0.265 142 G HA3 0.098 4.081 3.960 0.038 0.000 0.265 142 G C 0.096 174.989 174.900 -0.011 0.000 1.237 142 G CA -0.187 44.942 45.100 0.048 0.000 0.946 142 G HN -0.118 nan 8.290 nan 0.000 0.522 143 T N -0.768 113.779 114.554 -0.013 0.000 2.946 143 T HA 0.070 4.443 4.350 0.038 0.000 0.311 143 T C 1.594 176.247 174.700 -0.077 0.000 1.063 143 T CA 0.569 62.645 62.100 -0.041 0.000 1.139 143 T CB -0.051 68.804 68.868 -0.021 0.000 0.994 143 T HN 0.570 nan 8.240 nan 0.000 0.547 144 I N 1.839 122.337 120.570 -0.120 0.000 3.956 144 I HA 0.330 4.523 4.170 0.038 0.000 0.333 144 I C 0.506 176.583 176.117 -0.066 0.000 1.302 144 I CA -0.589 60.626 61.300 -0.142 0.000 1.122 144 I CB 0.100 37.920 38.000 -0.299 0.000 1.013 144 I HN 0.555 nan 8.210 nan 0.000 0.405 145 T N -1.587 112.940 114.554 -0.046 0.000 2.907 145 T HA 0.674 5.047 4.350 0.038 0.000 0.292 145 T C -0.310 174.382 174.700 -0.013 0.000 1.043 145 T CA -0.765 61.322 62.100 -0.022 0.000 1.003 145 T CB 2.159 71.016 68.868 -0.018 0.000 1.084 145 T HN 0.094 nan 8.240 nan 0.000 0.483 146 S N 2.355 118.053 115.700 -0.003 0.000 2.605 146 S HA 0.582 5.075 4.470 0.038 0.000 0.279 146 S C -2.864 171.739 174.600 0.005 0.000 1.166 146 S CA -0.928 57.273 58.200 0.001 0.000 0.975 146 S CB 1.031 64.234 63.200 0.006 0.000 1.111 146 S HN 0.808 nan 8.310 nan 0.000 0.465 147 P HA 0.483 nan 4.420 nan 0.000 0.277 147 P C -1.141 176.158 177.300 -0.000 0.000 1.276 147 P CA -0.228 62.873 63.100 0.003 0.000 0.788 147 P CB -0.105 31.598 31.700 0.004 0.000 1.114 148 N N -2.864 115.835 118.700 -0.001 0.000 3.779 148 N HA 0.043 4.806 4.740 0.038 0.000 0.279 148 N C -0.602 174.904 175.510 -0.006 0.000 2.052 148 N CA 0.204 53.252 53.050 -0.003 0.000 2.429 148 N CB -1.322 37.164 38.487 -0.003 0.000 0.554 148 N HN 0.709 nan 8.380 nan 0.000 0.551 149 A N 2.447 125.263 122.820 -0.006 0.000 2.488 149 A HA 0.482 4.825 4.320 0.038 0.000 0.249 149 A C 0.346 177.922 177.584 -0.013 0.000 1.083 149 A CA 0.524 52.556 52.037 -0.008 0.000 0.768 149 A CB 0.390 19.388 19.000 -0.003 0.000 1.017 149 A HN 0.457 nan 8.150 nan 0.000 0.496 150 T N 4.262 118.802 114.554 -0.023 0.000 2.963 150 T HA 0.418 4.791 4.350 0.038 0.000 0.328 150 T C -0.393 174.280 174.700 -0.045 0.000 1.048 150 T CA -0.177 61.904 62.100 -0.031 0.000 1.033 150 T CB 0.212 69.057 68.868 -0.039 0.000 1.010 150 T HN 0.481 nan 8.240 nan 0.000 0.469 151 L N 5.978 127.187 121.223 -0.023 0.000 2.265 151 L HA 0.425 4.788 4.340 0.038 0.000 0.288 151 L C -1.624 175.240 176.870 -0.011 0.000 1.058 151 L CA -1.897 52.938 54.840 -0.008 0.000 0.809 151 L CB 0.684 42.758 42.059 0.024 0.000 1.179 151 L HN 0.332 nan 8.230 nan 0.000 0.429 152 P HA 0.161 nan 4.420 nan 0.000 0.276 152 P C -0.532 176.827 177.300 0.099 0.000 1.244 152 P CA -0.473 62.617 63.100 -0.018 0.000 0.801 152 P CB 1.483 33.086 31.700 -0.161 0.000 1.006 153 D N -0.498 119.959 120.400 0.096 0.000 2.249 153 D HA 0.007 4.670 4.640 0.038 0.000 0.205 153 D C 0.761 177.157 176.300 0.161 0.000 0.962 153 D CA 0.968 55.034 54.000 0.111 0.000 0.860 153 D CB 0.126 40.967 40.800 0.068 0.000 0.955 153 D HN 0.255 nan 8.370 nan 0.000 0.505 154 V N -1.655 118.312 119.914 0.089 0.000 2.815 154 V HA 0.560 4.703 4.120 0.038 0.000 0.314 154 V C -2.782 173.134 176.094 -0.297 0.000 1.064 154 V CA -2.426 59.784 62.300 -0.149 0.000 0.952 154 V CB 2.151 33.831 31.823 -0.238 0.000 1.020 154 V HN -0.239 nan 8.190 nan 0.000 0.439 155 P HA 0.249 nan 4.420 nan 0.000 0.271 155 P C -0.710 176.332 177.300 -0.431 0.000 1.216 155 P CA 0.265 62.701 63.100 -1.106 0.000 0.776 155 P CB 0.331 30.950 31.700 -1.800 0.000 0.881 156 H N 0.460 119.272 119.070 -0.430 0.000 2.502 156 H HA 0.423 5.002 4.556 0.037 0.000 0.338 156 H C -0.379 174.826 175.328 -0.205 0.000 1.155 156 H CA -0.571 55.335 56.048 -0.237 0.000 1.237 156 H CB 1.448 31.125 29.762 -0.141 0.000 1.534 156 H HN 0.412 nan 8.280 nan 0.000 0.523 157 c N 1.656 120.220 118.600 -0.060 0.000 2.712 157 c HA 0.782 5.375 4.570 0.038 0.000 0.308 157 c C -0.415 173.670 174.090 -0.009 0.000 1.201 157 c CA -0.274 56.027 56.329 -0.046 0.000 1.554 157 c CB 1.166 43.643 42.510 -0.055 0.000 2.117 157 c HN 0.909 nan 8.230 nan 0.000 0.480 158 A N 2.755 125.582 122.820 0.011 0.000 2.594 158 A HA 0.817 5.160 4.320 0.038 0.000 0.291 158 A C -1.572 176.024 177.584 0.019 0.000 1.105 158 A CA -0.515 51.534 52.037 0.019 0.000 0.694 158 A CB 1.093 20.113 19.000 0.035 0.000 1.291 158 A HN 0.799 nan 8.150 nan 0.000 0.410 159 N N 0.886 119.596 118.700 0.017 0.000 2.419 159 N HA 0.664 5.427 4.740 0.038 0.000 0.277 159 N C -0.303 175.216 175.510 0.015 0.000 1.006 159 N CA -0.076 52.982 53.050 0.013 0.000 0.923 159 N CB 1.374 39.867 38.487 0.011 0.000 1.140 159 N HN 0.781 nan 8.380 nan 0.000 0.488 160 I N -1.305 119.270 120.570 0.008 0.000 3.516 160 I HA 0.618 4.811 4.170 0.038 0.000 0.302 160 I C -0.728 175.388 176.117 -0.002 0.000 1.143 160 I CA -0.998 60.309 61.300 0.012 0.000 1.003 160 I CB 1.910 39.925 38.000 0.025 0.000 1.347 160 I HN 0.097 nan 8.210 nan 0.000 0.486 161 N N 1.080 119.783 118.700 0.005 0.000 2.262 161 N HA 0.453 5.216 4.740 0.038 0.000 0.295 161 N C -1.127 174.384 175.510 0.003 0.000 1.161 161 N CA -0.528 52.523 53.050 0.001 0.000 0.767 161 N CB 2.599 41.093 38.487 0.012 0.000 1.499 161 N HN 0.413 nan 8.380 nan 0.000 0.476 162 I N 2.407 122.975 120.570 -0.002 0.000 2.517 162 I HA 0.123 4.316 4.170 0.038 0.000 0.285 162 I C 0.588 176.730 176.117 0.040 0.000 1.106 162 I CA 0.186 61.497 61.300 0.018 0.000 1.402 162 I CB -0.429 37.576 38.000 0.008 0.000 1.399 162 I HN 0.256 nan 8.210 nan 0.000 0.535 163 L N 4.757 126.021 121.223 0.069 0.000 2.375 163 L HA 0.339 4.702 4.340 0.038 0.000 0.268 163 L C 0.602 177.527 176.870 0.091 0.000 1.058 163 L CA -1.005 53.876 54.840 0.069 0.000 0.803 163 L CB 0.956 43.056 42.059 0.069 0.000 1.212 163 L HN 0.473 nan 8.230 nan 0.000 0.451 164 D N 0.296 120.740 120.400 0.073 0.000 2.531 164 D HA -0.177 4.486 4.640 0.038 0.000 0.239 164 D C 0.629 177.010 176.300 0.134 0.000 1.144 164 D CA 0.523 54.579 54.000 0.093 0.000 0.869 164 D CB 0.573 41.408 40.800 0.058 0.000 1.160 164 D HN 0.404 nan 8.370 nan 0.000 0.484 165 Y N 3.917 124.240 120.300 0.038 0.000 2.315 165 Y HA -0.233 4.340 4.550 0.038 0.000 0.288 165 Y C 2.139 178.067 175.900 0.046 0.000 1.154 165 Y CA 1.932 60.065 58.100 0.054 0.000 1.229 165 Y CB -0.190 38.301 38.460 0.052 0.000 0.980 165 Y HN 0.550 nan 8.280 nan 0.000 0.540 166 A N -1.055 121.811 122.820 0.077 0.000 2.024 166 A HA -0.149 4.194 4.320 0.038 0.000 0.220 166 A C 2.327 179.867 177.584 -0.074 0.000 1.164 166 A CA 1.749 53.782 52.037 -0.006 0.000 0.643 166 A CB -1.169 17.849 19.000 0.031 0.000 0.806 166 A HN 0.322 nan 8.150 nan 0.000 0.451 167 V N -1.245 118.632 119.914 -0.062 0.000 2.358 167 V HA -0.301 3.842 4.120 0.038 0.000 0.246 167 V C 2.581 178.579 176.094 -0.160 0.000 1.047 167 V CA 2.066 64.315 62.300 -0.085 0.000 1.035 167 V CB -1.019 30.780 31.823 -0.039 0.000 0.658 167 V HN 0.707 nan 8.190 nan 0.000 0.452 168 c N -0.612 117.882 118.600 -0.177 0.000 2.440 168 c HA -0.137 4.456 4.570 0.038 0.000 0.278 168 c C 2.848 176.802 174.090 -0.227 0.000 1.295 168 c CA 0.738 56.958 56.329 -0.182 0.000 1.738 168 c CB -0.979 41.457 42.510 -0.123 0.000 1.987 168 c HN 0.597 nan 8.230 nan 0.000 0.492 169 Q N 0.628 120.249 119.800 -0.299 0.000 2.124 169 Q HA -0.145 4.218 4.340 0.038 0.000 0.202 169 Q C 2.472 178.396 176.000 -0.127 0.000 0.977 169 Q CA 1.778 57.469 55.803 -0.187 0.000 0.850 169 Q CB -0.281 28.374 28.738 -0.138 0.000 0.901 169 Q HN 0.752 nan 8.270 nan 0.000 0.429 170 A N 0.839 123.571 122.820 -0.146 0.000 1.898 170 A HA -0.061 4.282 4.320 0.038 0.000 0.216 170 A C 2.222 179.689 177.584 -0.195 0.000 1.181 170 A CA 1.512 53.470 52.037 -0.132 0.000 0.620 170 A CB -0.590 18.342 19.000 -0.113 0.000 0.819 170 A HN 0.386 nan 8.150 nan 0.000 0.442 171 A N -2.097 120.511 122.820 -0.353 0.000 1.970 171 A HA 0.365 4.708 4.320 0.038 0.000 0.216 171 A C 0.789 178.018 177.584 -0.591 0.000 1.170 171 A CA 0.788 52.454 52.037 -0.618 0.000 0.645 171 A CB -0.198 18.149 19.000 -1.088 0.000 0.816 171 A HN 0.484 nan 8.150 nan 0.000 0.447 175 G N 1.756 110.592 108.800 0.060 0.000 2.134 175 G HA2 -0.232 3.751 3.960 0.038 0.000 0.209 175 G HA3 -0.232 3.751 3.960 0.038 0.000 0.209 175 G C -0.151 174.787 174.900 0.063 0.000 0.993 175 G CA -0.311 44.819 45.100 0.049 0.000 0.669 175 G HN 0.486 nan 8.290 nan 0.000 0.519 176 L N 1.089 122.363 121.223 0.087 0.000 2.525 176 L HA 0.466 4.829 4.340 0.038 0.000 0.278 176 L C 1.264 178.213 176.870 0.130 0.000 1.218 176 L CA 0.319 55.219 54.840 0.101 0.000 0.878 176 L CB 0.575 42.685 42.059 0.085 0.000 1.127 176 L HN 0.535 nan 8.230 nan 0.000 0.492 177 A N 4.507 127.410 122.820 0.139 0.000 2.386 177 A HA 0.567 4.910 4.320 0.038 0.000 0.248 177 A C 0.346 178.059 177.584 0.214 0.000 1.082 177 A CA 0.144 52.272 52.037 0.151 0.000 0.789 177 A CB 0.649 19.736 19.000 0.144 0.000 1.025 177 A HN 0.949 nan 8.150 nan 0.000 0.490 178 A N 0.959 123.877 122.820 0.163 0.000 2.260 178 A HA 0.550 4.893 4.320 0.038 0.000 0.278 178 A C 1.293 178.949 177.584 0.120 0.000 1.269 178 A CA 0.623 52.737 52.037 0.128 0.000 0.824 178 A CB -0.814 18.222 19.000 0.060 0.000 1.238 178 A HN 2.596 nan 8.150 nan 0.000 0.507 179 T N -2.551 112.037 114.554 0.056 0.000 3.708 179 T HA -0.124 4.249 4.350 0.038 0.000 0.375 179 T C 0.151 174.961 174.700 0.184 0.000 0.763 179 T CA 1.316 63.476 62.100 0.101 0.000 1.915 179 T CB -2.832 66.111 68.868 0.125 0.000 1.783 179 T HN 2.437 nan 8.240 nan 0.000 0.734 180 T N -1.303 113.344 114.554 0.154 0.000 2.906 180 T HA 0.755 5.128 4.350 0.038 0.000 0.295 180 T C -0.309 174.543 174.700 0.253 0.000 1.075 180 T CA -1.406 60.839 62.100 0.241 0.000 1.005 180 T CB 2.075 71.130 68.868 0.312 0.000 1.136 180 T HN 0.422 nan 8.240 nan 0.000 0.498 181 L N 0.850 122.251 121.223 0.297 0.000 2.331 181 L HA 0.628 4.991 4.340 0.038 0.000 0.275 181 L C 0.022 177.131 176.870 0.398 0.000 1.022 181 L CA -1.073 53.949 54.840 0.302 0.000 0.812 181 L CB 1.805 43.981 42.059 0.194 0.000 1.257 181 L HN 0.891 nan 8.230 nan 0.000 0.435 182 c N 3.213 122.035 118.600 0.371 0.000 2.273 182 c HA 0.875 5.468 4.570 0.038 0.000 0.328 182 c C 0.136 174.368 174.090 0.237 0.000 1.275 182 c CA -0.359 56.148 56.329 0.296 0.000 1.704 182 c CB -0.384 42.248 42.510 0.204 0.000 2.326 182 c HN 0.850 nan 8.230 nan 0.000 0.517 183 A N 4.670 127.664 122.820 0.291 0.000 2.520 183 A HA 0.985 5.328 4.320 0.038 0.000 0.298 183 A C -0.159 177.553 177.584 0.214 0.000 1.051 183 A CA 0.345 52.481 52.037 0.164 0.000 0.690 183 A CB 1.288 20.247 19.000 -0.068 0.000 1.281 183 A HN 2.040 nan 8.150 nan 0.000 0.402 184 G N 0.002 108.873 108.800 0.119 0.000 2.399 184 G HA2 0.447 4.430 3.960 0.038 0.000 0.256 184 G HA3 0.447 4.430 3.960 0.038 0.000 0.256 184 G C -0.649 174.292 174.900 0.069 0.000 1.236 184 G CA 0.110 45.279 45.100 0.115 0.000 0.914 184 G HN 0.646 nan 8.290 nan 0.000 0.482 185 I N 0.239 120.846 120.570 0.061 0.000 5.247 185 I HA 0.450 4.643 4.170 0.038 0.000 0.240 185 I C 1.890 178.028 176.117 0.035 0.000 0.809 185 I CA 0.963 62.287 61.300 0.041 0.000 2.363 185 I CB -0.487 37.534 38.000 0.035 0.000 1.461 185 I HN 0.753 nan 8.210 nan 0.000 0.496 186 G N -1.260 107.553 108.800 0.022 0.000 2.531 186 G HA2 0.453 4.436 3.960 0.038 0.000 0.281 186 G HA3 0.453 4.436 3.960 0.038 0.000 0.281 186 G C 0.695 175.612 174.900 0.029 0.000 1.382 186 G CA 0.249 45.367 45.100 0.029 0.000 1.045 186 G HN 0.876 nan 8.290 nan 0.000 0.533 187 G N -1.483 107.336 108.800 0.031 0.000 2.308 187 G HA2 -0.202 3.781 3.960 0.038 0.000 0.221 187 G HA3 -0.202 3.781 3.960 0.038 0.000 0.221 187 G C 0.363 175.283 174.900 0.034 0.000 1.032 187 G CA 0.611 45.728 45.100 0.029 0.000 0.623 187 G HN 0.763 nan 8.290 nan 0.000 0.506 188 K N 0.517 120.942 120.400 0.041 0.000 2.427 188 K HA 0.656 4.999 4.320 0.038 0.000 0.252 188 K C -1.635 175.003 176.600 0.064 0.000 0.931 188 K CA -0.749 55.567 56.287 0.048 0.000 0.793 188 K CB 2.486 35.012 32.500 0.043 0.000 1.211 188 K HN 0.167 nan 8.250 nan 0.000 0.426 189 D N 0.465 120.908 120.400 0.072 0.000 2.728 189 D HA 0.084 4.747 4.640 0.038 0.000 0.249 189 D C -0.995 175.362 176.300 0.094 0.000 1.225 189 D CA -0.282 53.776 54.000 0.097 0.000 0.748 189 D CB 1.497 42.347 40.800 0.083 0.000 1.326 189 D HN 0.519 nan 8.370 nan 0.000 0.426 190 T N -1.332 113.299 114.554 0.128 0.000 2.754 190 T HA 0.627 5.000 4.350 0.038 0.000 0.286 190 T C 0.512 175.238 174.700 0.043 0.000 0.997 190 T CA -0.367 61.789 62.100 0.093 0.000 0.982 190 T CB 1.143 70.087 68.868 0.128 0.000 1.027 190 T HN 0.575 nan 8.240 nan 0.000 0.529 191 c N -0.529 118.083 118.600 0.021 0.000 3.276 191 c HA 0.471 5.064 4.570 0.038 0.000 0.370 191 c C -0.981 173.108 174.090 -0.001 0.000 1.624 191 c CA -0.969 55.362 56.329 0.003 0.000 1.179 191 c CB 1.183 43.695 42.510 0.004 0.000 1.909 191 c HN 1.018 nan 8.230 nan 0.000 0.434 192 K N 0.983 121.380 120.400 -0.005 0.000 2.491 192 K HA 0.333 4.676 4.320 0.038 0.000 0.279 192 K C 1.011 177.622 176.600 0.019 0.000 1.026 192 K CA 1.494 57.782 56.287 0.001 0.000 1.070 192 K CB -0.110 32.388 32.500 -0.002 0.000 0.887 192 K HN 1.388 nan 8.250 nan 0.000 0.481 193 G N 3.290 112.109 108.800 0.032 0.000 2.232 193 G HA2 -0.208 3.775 3.960 0.038 0.000 0.226 193 G HA3 -0.208 3.775 3.960 0.038 0.000 0.226 193 G C 0.475 175.410 174.900 0.058 0.000 0.996 193 G CA 0.106 45.235 45.100 0.049 0.000 0.626 193 G HN 0.640 nan 8.290 nan 0.000 0.509 194 D N 1.016 121.443 120.400 0.044 0.000 2.354 194 D HA 0.214 4.877 4.640 0.038 0.000 0.209 194 D C 1.377 177.703 176.300 0.042 0.000 1.015 194 D CA 0.655 54.687 54.000 0.053 0.000 0.867 194 D CB 0.192 41.022 40.800 0.049 0.000 0.933 194 D HN 0.365 nan 8.370 nan 0.000 0.520 195 S N -0.575 115.134 115.700 0.015 0.000 2.558 195 S HA 0.302 4.795 4.470 0.038 0.000 0.287 195 S C 1.600 176.157 174.600 -0.071 0.000 1.321 195 S CA 0.793 58.978 58.200 -0.025 0.000 1.048 195 S CB 1.039 64.255 63.200 0.027 0.000 0.844 195 S HN 0.462 nan 8.310 nan 0.000 0.512 196 G N 1.649 110.402 108.800 -0.079 0.000 2.284 196 G HA2 -0.203 3.780 3.960 0.038 0.000 0.247 196 G HA3 -0.203 3.780 3.960 0.038 0.000 0.247 196 G C 0.443 175.394 174.900 0.084 0.000 1.012 196 G CA 0.021 45.097 45.100 -0.040 0.000 0.618 196 G HN 1.141 nan 8.290 nan 0.000 0.521 197 G N 1.077 109.943 108.800 0.110 0.000 2.606 197 G HA2 0.582 4.565 3.960 0.038 0.000 0.252 197 G HA3 0.582 4.565 3.960 0.038 0.000 0.252 197 G C -1.975 173.072 174.900 0.245 0.000 1.206 197 G CA -0.208 44.988 45.100 0.160 0.000 0.861 197 G HN 0.367 nan 8.290 nan 0.000 0.561 198 P HA 0.260 nan 4.420 nan 0.000 0.282 198 P C -0.853 176.596 177.300 0.249 0.000 1.249 198 P CA -0.618 62.662 63.100 0.301 0.000 0.806 198 P CB 1.843 33.590 31.700 0.080 0.000 0.984 199 L N 4.479 125.838 121.223 0.228 0.000 2.265 199 L HA 0.401 4.764 4.340 0.038 0.000 0.289 199 L C -0.742 176.167 176.870 0.065 0.000 1.033 199 L CA -0.388 54.447 54.840 -0.008 0.000 0.814 199 L CB 0.102 41.953 42.059 -0.347 0.000 1.203 199 L HN 0.162 nan 8.230 nan 0.000 0.423 200 I N 5.167 125.759 120.570 0.036 0.000 2.355 200 I HA 0.335 4.528 4.170 0.038 0.000 0.288 200 I C -0.670 175.449 176.117 0.003 0.000 0.999 200 I CA -0.334 60.984 61.300 0.030 0.000 1.163 200 I CB 0.903 38.909 38.000 0.011 0.000 1.316 200 I HN 0.582 nan 8.210 nan 0.000 0.454 201 c N 6.330 124.929 118.600 -0.002 0.000 2.441 201 c HA 0.555 5.148 4.570 0.038 0.000 0.318 201 c C 0.262 174.347 174.090 -0.008 0.000 1.222 201 c CA -0.780 55.541 56.329 -0.014 0.000 1.474 201 c CB 0.774 43.266 42.510 -0.030 0.000 2.125 201 c HN 0.943 nan 8.230 nan 0.000 0.479 208 Q N 0.255 120.054 119.800 -0.000 0.000 2.309 208 Q HA 0.474 4.837 4.340 0.038 0.000 0.264 208 Q C -1.199 174.847 176.000 0.076 0.000 1.008 208 Q CA -1.177 54.642 55.803 0.027 0.000 0.853 208 Q CB 2.387 31.143 28.738 0.029 0.000 1.314 208 Q HN 0.068 nan 8.270 nan 0.000 0.448 209 F N 3.133 123.021 119.950 -0.105 0.000 2.490 209 F HA 0.058 4.575 4.527 -0.017 0.000 0.357 209 F C 0.457 176.251 175.800 -0.009 0.000 1.166 209 F CA 0.275 58.217 58.000 -0.096 0.000 1.116 209 F CB 0.274 39.211 39.000 -0.105 0.000 1.171 209 F HN 0.529 nan 8.300 nan 0.000 0.576 210 Q N 3.883 123.724 119.800 0.069 0.000 2.391 210 Q HA 0.293 4.656 4.340 0.038 0.000 0.243 210 Q C 0.808 176.760 176.000 -0.080 0.000 0.874 210 Q CA 0.516 56.287 55.803 -0.052 0.000 0.950 210 Q CB 1.200 29.930 28.738 -0.014 0.000 1.103 210 Q HN 0.696 nan 8.270 nan 0.000 0.544 211 G N 0.463 109.266 108.800 0.005 0.000 2.612 211 G HA2 0.664 4.647 3.960 0.038 0.000 0.298 211 G HA3 0.664 4.647 3.960 0.038 0.000 0.298 211 G C -1.276 173.795 174.900 0.285 0.000 1.336 211 G CA -0.542 44.629 45.100 0.119 0.000 0.953 211 G HN 0.004 nan 8.290 nan 0.000 0.482 212 I N 1.437 122.171 120.570 0.273 0.000 2.389 212 I HA 0.228 4.421 4.170 0.038 0.000 0.288 212 I C -0.321 175.939 176.117 0.239 0.000 0.999 212 I CA -0.810 60.662 61.300 0.287 0.000 1.129 212 I CB 1.941 40.032 38.000 0.151 0.000 1.288 212 I HN 0.328 nan 8.210 nan 0.000 0.444 213 L N 6.026 127.388 121.223 0.230 0.000 2.513 213 L HA 0.064 4.427 4.340 0.038 0.000 0.272 213 L C 0.910 177.707 176.870 -0.123 0.000 1.187 213 L CA 1.099 55.865 54.840 -0.123 0.000 0.895 213 L CB 1.101 43.106 42.059 -0.090 0.000 1.147 213 L HN 0.740 nan 8.230 nan 0.000 0.483 214 S N 3.770 119.349 115.700 -0.200 0.000 2.942 214 S HA 0.420 4.913 4.470 0.038 0.000 0.220 214 S C 0.186 174.710 174.600 -0.126 0.000 0.945 214 S CA 0.485 58.642 58.200 -0.071 0.000 0.851 214 S CB 0.131 63.313 63.200 -0.030 0.000 0.820 214 S HN 0.748 nan 8.310 nan 0.000 0.624 215 V N -2.121 117.658 119.914 -0.225 0.000 3.202 215 V HA 0.990 5.133 4.120 0.038 0.000 0.306 215 V C -0.154 175.743 176.094 -0.329 0.000 1.283 215 V CA -0.124 62.019 62.300 -0.261 0.000 1.065 215 V CB 1.062 32.754 31.823 -0.219 0.000 1.079 215 V HN 0.737 nan 8.190 nan 0.000 0.448 216 G N -0.898 107.697 108.800 -0.343 0.000 2.342 216 G HA2 0.651 4.634 3.960 0.038 0.000 0.297 216 G HA3 0.651 4.634 3.960 0.038 0.000 0.297 216 G C -0.292 174.480 174.900 -0.214 0.000 1.313 216 G CA -0.165 44.727 45.100 -0.347 0.000 0.830 216 G HN 1.611 nan 8.290 nan 0.000 0.506 217 G N -0.523 108.306 108.800 0.048 0.000 2.483 217 G HA2 0.436 4.419 3.960 0.038 0.000 0.248 217 G HA3 0.436 4.419 3.960 0.038 0.000 0.248 217 G C -0.472 174.464 174.900 0.060 0.000 1.248 217 G CA -0.157 45.038 45.100 0.159 0.000 0.838 217 G HN 0.552 nan 8.290 nan 0.000 0.566 218 N N 1.202 119.931 118.700 0.047 0.000 2.410 218 N HA 0.412 5.175 4.740 0.038 0.000 0.287 218 N C -2.313 173.216 175.510 0.032 0.000 1.044 218 N CA -1.386 51.679 53.050 0.025 0.000 0.881 218 N CB 2.236 40.725 38.487 0.003 0.000 1.405 218 N HN 0.284 nan 8.380 nan 0.000 0.490 219 P HA 0.155 nan 4.420 nan 0.000 0.269 219 P C -0.333 176.988 177.300 0.034 0.000 1.215 219 P CA -0.242 62.873 63.100 0.024 0.000 0.780 219 P CB 0.622 32.334 31.700 0.020 0.000 0.898 220 c N 3.415 122.032 118.600 0.028 0.000 2.311 220 c HA 0.399 4.992 4.570 0.038 0.000 0.357 220 c C 0.132 174.246 174.090 0.041 0.000 1.086 220 c CA 0.076 56.428 56.329 0.037 0.000 1.486 220 c CB -1.970 40.555 42.510 0.026 0.000 1.974 220 c HN 0.466 nan 8.230 nan 0.000 0.508 221 Q N 1.645 121.471 119.800 0.044 0.000 2.896 221 Q HA 0.180 4.543 4.340 0.038 0.000 0.241 221 Q C -3.043 172.971 176.000 0.023 0.000 0.999 221 Q CA -1.103 54.718 55.803 0.030 0.000 0.912 221 Q CB 0.457 29.212 28.738 0.029 0.000 2.012 221 Q HN 0.183 nan 8.270 nan 0.000 0.489 222 P HA 0.124 nan 4.420 nan 0.000 0.262 222 P C -0.314 176.976 177.300 -0.016 0.000 1.182 222 P CA 0.473 63.574 63.100 0.001 0.000 0.761 222 P CB 0.363 32.062 31.700 -0.003 0.000 0.795 223 R N 0.636 121.124 120.500 -0.020 0.000 3.863 223 R HA -0.209 4.154 4.340 0.038 0.000 0.313 223 R C -0.374 175.861 176.300 -0.107 0.000 1.202 223 R CA 0.968 57.035 56.100 -0.056 0.000 0.852 223 R CB -1.702 28.557 30.300 -0.067 0.000 1.292 223 R HN 0.583 nan 8.270 nan 0.000 0.519 224 K N 0.049 120.421 120.400 -0.046 0.000 2.762 224 K HA 0.269 4.612 4.320 0.038 0.000 0.180 224 K C -2.519 174.177 176.600 0.159 0.000 1.067 224 K CA -1.509 54.763 56.287 -0.025 0.000 0.973 224 K CB 1.923 34.444 32.500 0.035 0.000 1.290 224 K HN -0.057 nan 8.250 nan 0.000 0.604 225 P HA 0.113 nan 4.420 nan 0.000 0.289 225 P C 0.250 177.718 177.300 0.280 0.000 1.299 225 P CA -0.424 62.806 63.100 0.217 0.000 0.766 225 P CB 0.581 32.388 31.700 0.179 0.000 1.226 226 G N -0.566 108.382 108.800 0.246 0.000 2.448 226 G HA2 0.566 4.549 3.960 0.038 0.000 0.285 226 G HA3 0.566 4.549 3.960 0.038 0.000 0.285 226 G C -0.787 174.149 174.900 0.060 0.000 1.176 226 G CA -0.613 44.528 45.100 0.068 0.000 0.852 226 G HN 0.338 nan 8.290 nan 0.000 0.530 227 I N 0.955 121.386 120.570 -0.232 0.000 2.362 227 I HA 0.285 4.478 4.170 0.038 0.000 0.289 227 I C -1.169 174.794 176.117 -0.256 0.000 0.994 227 I CA -0.594 60.661 61.300 -0.076 0.000 1.158 227 I CB 1.478 39.427 38.000 -0.085 0.000 1.315 227 I HN 0.337 nan 8.210 nan 0.000 0.451 228 Y N 3.491 123.853 120.300 0.103 0.000 2.350 228 Y HA 0.310 4.884 4.550 0.040 0.000 0.338 228 Y C 0.608 176.562 175.900 0.090 0.000 0.961 228 Y CA -0.904 57.249 58.100 0.088 0.000 1.100 228 Y CB 1.859 40.373 38.460 0.091 0.000 1.179 228 Y HN 0.427 nan 8.280 nan 0.000 0.454 229 T N 3.508 118.163 114.554 0.168 0.000 2.908 229 T HA -0.020 4.353 4.350 0.038 0.000 0.301 229 T C 0.167 174.944 174.700 0.129 0.000 1.019 229 T CA -0.192 61.976 62.100 0.113 0.000 1.152 229 T CB 0.168 69.018 68.868 -0.030 0.000 0.966 229 T HN 0.424 nan 8.240 nan 0.000 0.540 230 K N 3.874 124.391 120.400 0.196 0.000 2.219 230 K HA 0.226 4.569 4.320 0.038 0.000 0.280 230 K C 1.075 177.805 176.600 0.217 0.000 1.104 230 K CA -0.396 56.001 56.287 0.184 0.000 0.925 230 K CB 0.030 32.639 32.500 0.181 0.000 1.261 230 K HN 0.387 nan 8.250 nan 0.000 0.445 231 V N 5.222 125.160 119.914 0.039 0.000 2.324 231 V HA -0.289 3.854 4.120 0.038 0.000 0.250 231 V C 1.782 177.931 176.094 0.092 0.000 1.060 231 V CA 1.836 64.098 62.300 -0.062 0.000 1.042 231 V CB -0.785 30.710 31.823 -0.546 0.000 0.650 231 V HN 0.823 nan 8.190 nan 0.000 0.450 232 F N 1.825 121.756 119.950 -0.032 0.000 2.115 232 F HA -0.261 4.278 4.527 0.021 0.000 0.300 232 F C 2.048 177.849 175.800 0.002 0.000 1.092 232 F CA 2.205 60.194 58.000 -0.019 0.000 1.245 232 F CB -0.398 38.584 39.000 -0.031 0.000 0.995 232 F HN 0.239 nan 8.300 nan 0.000 0.481 233 D N -1.145 119.270 120.400 0.025 0.000 2.263 233 D HA -0.184 4.479 4.640 0.038 0.000 0.208 233 D C 1.443 177.510 176.300 -0.389 0.000 0.971 233 D CA 1.312 55.184 54.000 -0.214 0.000 0.867 233 D CB -0.395 40.292 40.800 -0.189 0.000 0.929 233 D HN 0.438 nan 8.370 nan 0.000 0.492 234 Y N -0.081 120.156 120.300 -0.104 0.000 2.468 234 Y HA 0.112 4.681 4.550 0.032 0.000 0.268 234 Y C 2.154 178.073 175.900 0.032 0.000 1.177 234 Y CA 0.122 58.229 58.100 0.012 0.000 1.265 234 Y CB 0.071 38.581 38.460 0.084 0.000 1.103 234 Y HN -0.154 nan 8.280 nan 0.000 0.522 235 T N -0.184 114.341 114.554 -0.049 0.000 2.635 235 T HA -0.214 4.159 4.350 0.038 0.000 0.267 235 T C 1.428 176.090 174.700 -0.064 0.000 1.040 235 T CA 2.023 64.068 62.100 -0.093 0.000 1.156 235 T CB -0.192 68.523 68.868 -0.254 0.000 0.863 235 T HN 0.369 nan 8.240 nan 0.000 0.430 236 D N -0.502 119.846 120.400 -0.087 0.000 2.144 236 D HA -0.073 4.590 4.640 0.038 0.000 0.200 236 D C 1.713 178.016 176.300 0.005 0.000 0.978 236 D CA 0.725 54.687 54.000 -0.063 0.000 0.833 236 D CB -0.252 40.499 40.800 -0.082 0.000 0.961 236 D HN 0.511 nan 8.370 nan 0.000 0.470 237 W N 1.859 123.092 121.300 -0.112 0.000 2.355 237 W HA -0.114 4.565 4.660 0.032 0.000 0.309 237 W C 2.099 178.554 176.519 -0.107 0.000 1.206 237 W CA 1.048 58.348 57.345 -0.076 0.000 1.284 237 W CB -0.523 28.945 29.460 0.014 0.000 1.145 237 W HN -0.158 nan 8.180 nan 0.000 0.502 238 I N 0.640 121.168 120.570 -0.070 0.000 2.163 238 I HA -0.399 3.794 4.170 0.038 0.000 0.243 238 I C 2.608 178.457 176.117 -0.447 0.000 1.085 238 I CA 1.916 63.000 61.300 -0.361 0.000 1.347 238 I CB -0.841 37.097 38.000 -0.103 0.000 1.044 238 I HN 0.112 nan 8.210 nan 0.000 0.408 239 Q N -0.277 119.355 119.800 -0.280 0.000 2.124 239 Q HA -0.206 4.157 4.340 0.038 0.000 0.202 239 Q C 2.417 178.233 176.000 -0.307 0.000 0.977 239 Q CA 1.845 57.482 55.803 -0.275 0.000 0.850 239 Q CB -0.234 28.399 28.738 -0.175 0.000 0.901 239 Q HN 0.433 nan 8.270 nan 0.000 0.429 240 S N 0.524 116.052 115.700 -0.288 0.000 2.368 240 S HA -0.117 4.376 4.470 0.038 0.000 0.225 240 S C 1.916 176.292 174.600 -0.374 0.000 1.030 240 S CA 0.774 58.816 58.200 -0.264 0.000 0.999 240 S CB -0.148 62.939 63.200 -0.189 0.000 0.844 240 S HN 0.289 nan 8.310 nan 0.000 0.459 241 I N 1.077 121.290 120.570 -0.595 0.000 2.179 241 I HA -0.164 4.029 4.170 0.038 0.000 0.242 241 I C 2.120 177.848 176.117 -0.648 0.000 1.088 241 I CA 1.397 62.241 61.300 -0.761 0.000 1.357 241 I CB -0.365 36.901 38.000 -1.225 0.000 1.051 241 I HN 0.345 nan 8.210 nan 0.000 0.409 242 I N 0.420 120.539 120.570 -0.751 0.000 2.500 242 I HA -0.188 4.005 4.170 0.038 0.000 0.252 242 I C 2.442 178.344 176.117 -0.357 0.000 1.142 242 I CA 1.299 62.131 61.300 -0.780 0.000 1.451 242 I CB -0.307 37.020 38.000 -1.122 0.000 1.093 242 I HN 0.262 nan 8.210 nan 0.000 0.430 243 S N -0.241 115.280 115.700 -0.298 0.000 2.603 243 S HA 0.239 4.732 4.470 0.038 0.000 0.220 243 S C 1.330 175.861 174.600 -0.115 0.000 0.967 243 S CA 0.503 58.600 58.200 -0.172 0.000 0.920 243 S CB 0.502 63.608 63.200 -0.157 0.000 0.773 243 S HN 0.570 nan 8.310 nan 0.000 0.529 244 G N 1.211 109.937 108.800 -0.124 0.000 3.468 244 G HA2 0.101 4.084 3.960 0.038 0.000 0.219 244 G HA3 0.101 4.084 3.960 0.038 0.000 0.219 244 G C -2.048 172.808 174.900 -0.073 0.000 0.968 244 G CA 0.043 45.103 45.100 -0.067 0.000 0.851 244 G HN 0.645 nan 8.290 nan 0.000 0.524 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.044 63.100 -0.094 0.000 0.800 245 P CB 0.000 31.661 31.700 -0.065 0.000 0.726