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 2aip_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 0.000 176.099 176.094 0.008 0.000 1.182 16 V CA 0.000 62.309 62.300 0.015 0.000 1.235 16 V CB 0.000 31.846 31.823 0.039 0.000 1.184 17 I N 3.198 123.785 120.570 0.028 0.000 2.385 17 I HA 0.625 4.818 4.170 0.039 0.000 0.294 17 I C 1.347 177.492 176.117 0.048 0.000 0.988 17 I CA 0.736 62.053 61.300 0.028 0.000 1.265 17 I CB 0.858 38.874 38.000 0.027 0.000 1.388 17 I HN 1.056 nan 8.210 nan 0.000 0.480 18 G N 4.025 112.857 108.800 0.053 0.000 2.148 18 G HA2 -0.162 3.821 3.960 0.039 0.000 0.254 18 G HA3 -0.162 3.821 3.960 0.039 0.000 0.254 18 G C 0.470 175.405 174.900 0.059 0.000 0.981 18 G CA 0.175 45.306 45.100 0.052 0.000 0.670 18 G HN 1.066 nan 8.290 nan 0.000 0.528 19 G N -0.577 108.277 108.800 0.091 0.000 2.828 19 G HA2 0.757 4.740 3.960 0.039 0.000 0.244 19 G HA3 0.757 4.740 3.960 0.039 0.000 0.244 19 G C -0.487 174.446 174.900 0.055 0.000 1.365 19 G CA 0.408 45.550 45.100 0.070 0.000 1.041 19 G HN 0.747 nan 8.290 nan 0.000 0.560 20 D N -1.870 118.483 120.400 -0.078 0.000 2.592 20 D HA 0.292 4.955 4.640 0.039 0.000 0.263 20 D C -0.401 175.544 176.300 -0.592 0.000 1.132 20 D CA -0.925 52.908 54.000 -0.279 0.000 0.996 20 D CB 0.990 41.701 40.800 -0.148 0.000 1.442 20 D HN 0.490 nan 8.370 nan 0.000 0.486 21 E N -0.232 119.543 120.200 -0.709 0.000 2.529 21 E HA 0.084 4.457 4.350 0.039 0.000 0.259 21 E C -0.421 176.060 176.600 -0.198 0.000 0.966 21 E CA -0.329 55.774 56.400 -0.495 0.000 0.937 21 E CB 0.287 29.851 29.700 -0.226 0.000 0.923 21 E HN 0.390 nan 8.360 nan 0.000 0.468 22 c N 4.825 123.347 118.600 -0.130 0.000 2.703 22 c HA 0.001 4.594 4.570 0.039 0.000 0.411 22 c C 0.986 175.163 174.090 0.145 0.000 1.290 22 c CA -0.678 55.660 56.329 0.014 0.000 2.054 22 c CB -0.339 42.172 42.510 0.001 0.000 2.732 22 c HN 0.782 nan 8.230 nan 0.000 0.650 23 N N 1.290 120.043 118.700 0.088 0.000 2.458 23 N HA -0.014 4.749 4.740 0.039 0.000 0.258 23 N C 0.873 176.385 175.510 0.003 0.000 1.219 23 N CA 0.041 53.108 53.050 0.028 0.000 0.902 23 N CB 0.340 38.827 38.487 -0.000 0.000 1.076 23 N HN 0.776 nan 8.380 nan 0.000 0.455 24 I N 3.360 123.799 120.570 -0.218 0.000 2.530 24 I HA -0.249 3.945 4.170 0.039 0.000 0.257 24 I C 0.828 176.752 176.117 -0.321 0.000 1.179 24 I CA 1.125 62.135 61.300 -0.485 0.000 1.440 24 I CB 0.045 37.703 38.000 -0.570 0.000 1.087 24 I HN 0.512 nan 8.210 nan 0.000 0.440 25 N N 0.499 119.084 118.700 -0.192 0.000 2.205 25 N HA -0.020 4.743 4.740 0.039 0.000 0.201 25 N C 0.987 176.393 175.510 -0.174 0.000 1.128 25 N CA 0.438 53.395 53.050 -0.155 0.000 0.867 25 N CB 0.259 38.698 38.487 -0.080 0.000 0.996 25 N HN 0.629 nan 8.380 nan 0.000 0.503 26 E N 0.363 120.466 120.200 -0.161 0.000 2.474 26 E HA -0.046 4.327 4.350 0.039 0.000 0.195 26 E C -0.120 176.423 176.600 -0.096 0.000 1.039 26 E CA 0.156 56.531 56.400 -0.042 0.000 0.881 26 E CB -0.292 29.437 29.700 0.048 0.000 0.970 26 E HN 0.433 nan 8.360 nan 0.000 0.486 27 H N -1.524 117.362 119.070 -0.307 0.000 2.790 27 H HA 0.452 5.030 4.556 0.035 0.000 0.232 27 H C 0.560 175.405 175.328 -0.805 0.000 1.313 27 H CA -0.842 54.737 56.048 -0.782 0.000 1.011 27 H CB 0.073 29.545 29.762 -0.484 0.000 2.105 27 H HN -0.070 nan 8.280 nan 0.000 0.580 28 R N 0.208 120.329 120.500 -0.633 0.000 2.241 28 R HA -0.048 4.315 4.340 0.039 0.000 0.224 28 R C 0.333 176.529 176.300 -0.174 0.000 1.101 28 R CA 1.735 57.668 56.100 -0.278 0.000 0.995 28 R CB -0.237 30.006 30.300 -0.095 0.000 0.870 28 R HN 0.519 nan 8.270 nan 0.000 0.463 29 F N -1.094 118.887 119.950 0.052 0.000 2.727 29 F HA 0.252 4.830 4.527 0.085 0.000 0.302 29 F C 0.439 176.262 175.800 0.040 0.000 1.097 29 F CA -0.996 57.014 58.000 0.017 0.000 1.330 29 F CB -0.220 38.744 39.000 -0.060 0.000 1.084 29 F HN -0.185 nan 8.300 nan 0.000 0.578 30 L N 2.289 123.393 121.223 -0.198 0.000 2.319 30 L HA 0.699 5.062 4.340 0.039 0.000 0.280 30 L C -0.041 176.958 176.870 0.215 0.000 1.099 30 L CA -0.916 53.961 54.840 0.062 0.000 0.828 30 L CB 0.331 42.346 42.059 -0.073 0.000 1.150 30 L HN 0.188 nan 8.230 nan 0.000 0.442 31 A N 5.320 128.271 122.820 0.219 0.000 2.312 31 A HA 0.635 4.978 4.320 0.039 0.000 0.328 31 A C -1.035 176.666 177.584 0.196 0.000 1.158 31 A CA -0.658 51.489 52.037 0.184 0.000 0.821 31 A CB 0.982 20.052 19.000 0.117 0.000 1.170 31 A HN 0.782 nan 8.150 nan 0.000 0.490 32 L N 3.081 124.304 121.223 0.000 0.000 2.272 32 L HA 0.637 5.001 4.340 0.039 0.000 0.289 32 L C -0.984 175.770 176.870 -0.193 0.000 1.032 32 L CA -0.071 54.567 54.840 -0.337 0.000 0.810 32 L CB 1.425 42.922 42.059 -0.937 0.000 1.205 32 L HN 0.362 nan 8.230 nan 0.000 0.422 33 V N 6.392 126.169 119.914 -0.227 0.000 2.409 33 V HA 0.461 4.604 4.120 0.039 0.000 0.291 33 V C -0.641 175.350 176.094 -0.170 0.000 1.020 33 V CA -0.424 61.811 62.300 -0.108 0.000 0.848 33 V CB 0.991 32.790 31.823 -0.039 0.000 0.990 33 V HN 0.642 nan 8.190 nan 0.000 0.430 39 G N -0.015 108.791 108.800 0.010 0.000 2.189 39 G HA2 -0.315 3.668 3.960 0.039 0.000 0.267 39 G HA3 -0.315 3.668 3.960 0.039 0.000 0.267 39 G C 0.146 175.080 174.900 0.058 0.000 0.975 39 G CA 0.748 45.840 45.100 -0.013 0.000 0.644 39 G HN 1.269 nan 8.290 nan 0.000 0.537 40 S N -0.272 115.489 115.700 0.102 0.000 2.541 40 S HA 0.763 5.256 4.470 0.039 0.000 0.283 40 S C -0.265 174.442 174.600 0.177 0.000 1.196 40 S CA -0.502 57.767 58.200 0.114 0.000 1.062 40 S CB 2.388 65.630 63.200 0.071 0.000 1.009 40 S HN 1.424 nan 8.310 nan 0.000 0.502 41 L N 2.939 124.243 121.223 0.136 0.000 2.309 41 L HA 0.818 5.181 4.340 0.039 0.000 0.282 41 L C -0.880 175.987 176.870 -0.004 0.000 1.036 41 L CA -0.016 54.863 54.840 0.064 0.000 0.806 41 L CB 1.011 43.125 42.059 0.092 0.000 1.220 41 L HN 1.032 nan 8.230 nan 0.000 0.429 42 c N 2.287 120.843 118.600 -0.073 0.000 3.291 42 c HA 0.883 5.476 4.570 0.039 0.000 0.316 42 c C 0.481 174.565 174.090 -0.010 0.000 1.391 42 c CA -0.367 55.937 56.329 -0.041 0.000 1.394 42 c CB 1.669 44.131 42.510 -0.080 0.000 1.744 42 c HN 1.055 nan 8.230 nan 0.000 0.461 43 G N -0.280 108.553 108.800 0.056 0.000 2.552 43 G HA2 0.801 4.785 3.960 0.039 0.000 0.318 43 G HA3 0.801 4.785 3.960 0.039 0.000 0.318 43 G C -0.388 174.567 174.900 0.092 0.000 1.240 43 G CA 0.143 45.321 45.100 0.130 0.000 1.002 43 G HN 1.346 nan 8.290 nan 0.000 0.493 44 G N -2.081 106.796 108.800 0.129 0.000 2.608 44 G HA2 0.563 4.546 3.960 0.039 0.000 0.291 44 G HA3 0.563 4.546 3.960 0.039 0.000 0.291 44 G C -1.406 173.564 174.900 0.116 0.000 1.425 44 G CA -0.380 44.790 45.100 0.117 0.000 0.787 44 G HN 0.702 nan 8.290 nan 0.000 0.484 45 T N 0.603 115.201 114.554 0.073 0.000 2.879 45 T HA 0.441 4.815 4.350 0.039 0.000 0.290 45 T C -0.783 173.936 174.700 0.032 0.000 0.993 45 T CA -0.374 61.703 62.100 -0.039 0.000 0.975 45 T CB 1.718 70.217 68.868 -0.614 0.000 0.981 45 T HN 0.542 nan 8.240 nan 0.000 0.439 46 L N 5.408 126.688 121.223 0.096 0.000 2.369 46 L HA 0.425 4.788 4.340 0.039 0.000 0.279 46 L C 0.928 177.860 176.870 0.104 0.000 1.108 46 L CA 0.032 54.946 54.840 0.122 0.000 0.852 46 L CB -0.095 42.045 42.059 0.136 0.000 1.169 46 L HN 0.773 nan 8.230 nan 0.000 0.452 47 I N 1.115 121.770 120.570 0.141 0.000 3.941 47 I HA 0.398 4.591 4.170 0.039 0.000 0.321 47 I C 0.041 176.231 176.117 0.122 0.000 1.284 47 I CA -0.106 61.274 61.300 0.134 0.000 1.226 47 I CB -0.218 37.899 38.000 0.194 0.000 1.045 47 I HN 0.699 nan 8.210 nan 0.000 0.420 48 N N -0.504 118.289 118.700 0.155 0.000 3.449 48 N HA 0.124 4.887 4.740 0.039 0.000 0.312 48 N C -0.283 175.319 175.510 0.155 0.000 1.557 48 N CA -0.797 52.336 53.050 0.138 0.000 0.864 48 N CB 0.279 38.842 38.487 0.127 0.000 1.799 48 N HN -0.029 nan 8.380 nan 0.000 0.554 49 Q N -0.738 119.143 119.800 0.134 0.000 2.482 49 Q HA 0.128 4.491 4.340 0.039 0.000 0.209 49 Q C -0.140 175.910 176.000 0.082 0.000 0.961 49 Q CA 0.920 56.780 55.803 0.095 0.000 0.945 49 Q CB 0.053 28.830 28.738 0.065 0.000 1.012 49 Q HN 0.593 nan 8.270 nan 0.000 0.515 50 E N -1.701 118.591 120.200 0.153 0.000 2.676 50 E HA 0.071 4.444 4.350 0.039 0.000 0.225 50 E C -1.059 175.461 176.600 -0.133 0.000 0.944 50 E CA -0.188 56.212 56.400 -0.001 0.000 1.156 50 E CB 0.859 30.546 29.700 -0.022 0.000 1.117 50 E HN 0.112 nan 8.360 nan 0.000 0.523 51 W N 0.422 121.729 121.300 0.012 0.000 3.022 51 W HA 0.508 5.192 4.660 0.040 0.000 0.335 51 W C -0.754 175.795 176.519 0.050 0.000 1.133 51 W CA -0.590 56.773 57.345 0.030 0.000 1.219 51 W CB 1.356 30.832 29.460 0.026 0.000 1.409 51 W HN -0.352 nan 8.180 nan 0.000 0.507 52 V N 3.923 124.014 119.914 0.295 0.000 2.656 52 V HA 0.499 4.643 4.120 0.039 0.000 0.307 52 V C -0.523 175.730 176.094 0.265 0.000 1.051 52 V CA -1.110 61.322 62.300 0.219 0.000 0.893 52 V CB 1.893 33.793 31.823 0.128 0.000 0.999 52 V HN 0.410 nan 8.190 nan 0.000 0.426 53 L N 3.477 124.859 121.223 0.266 0.000 2.307 53 L HA 0.761 5.124 4.340 0.039 0.000 0.284 53 L C 0.157 177.174 176.870 0.246 0.000 1.023 53 L CA 0.212 55.235 54.840 0.305 0.000 0.810 53 L CB 2.025 44.344 42.059 0.432 0.000 1.231 53 L HN 0.829 nan 8.230 nan 0.000 0.423 54 T N 1.681 116.349 114.554 0.190 0.000 2.618 54 T HA 0.727 5.100 4.350 0.039 0.000 0.293 54 T C -1.304 173.418 174.700 0.036 0.000 1.093 54 T CA -0.192 61.969 62.100 0.102 0.000 1.061 54 T CB 1.571 70.469 68.868 0.051 0.000 1.498 54 T HN 0.579 nan 8.240 nan 0.000 0.494 55 A N 0.805 123.564 122.820 -0.103 0.000 2.310 55 A HA 0.552 4.895 4.320 0.039 0.000 0.299 55 A C 1.320 178.768 177.584 -0.226 0.000 1.147 55 A CA -0.289 51.619 52.037 -0.215 0.000 0.818 55 A CB 0.533 19.238 19.000 -0.492 0.000 1.096 55 A HN 0.926 nan 8.150 nan 0.000 0.495 56 R N 1.869 122.299 120.500 -0.116 0.000 2.148 56 R HA -0.165 4.198 4.340 0.039 0.000 0.227 56 R C 1.420 177.615 176.300 -0.175 0.000 1.103 56 R CA 1.738 57.796 56.100 -0.071 0.000 0.983 56 R CB -0.638 29.674 30.300 0.020 0.000 0.874 56 R HN 0.963 nan 8.270 nan 0.000 0.451 57 H N -0.199 118.626 119.070 -0.409 0.000 2.545 57 H HA 0.005 4.585 4.556 0.040 0.000 0.282 57 H C 0.696 175.803 175.328 -0.369 0.000 1.020 57 H CA 0.992 56.601 56.048 -0.731 0.000 1.243 57 H CB -0.158 28.483 29.762 -1.868 0.000 1.377 57 H HN 0.284 nan 8.280 nan 0.000 0.581 58 c N 1.147 119.458 118.600 -0.482 0.000 2.562 58 c HA -0.001 4.592 4.570 0.039 0.000 0.266 58 c C 0.991 175.019 174.090 -0.104 0.000 1.382 58 c CA 0.017 56.181 56.329 -0.275 0.000 1.742 58 c CB -1.132 41.208 42.510 -0.283 0.000 1.812 58 c HN 0.472 nan 8.230 nan 0.000 0.559 59 D N 1.601 121.950 120.400 -0.084 0.000 2.551 59 D HA 0.138 4.801 4.640 0.039 0.000 0.223 59 D C 0.658 176.956 176.300 -0.003 0.000 1.144 59 D CA 0.295 54.279 54.000 -0.027 0.000 1.025 59 D CB -0.109 40.670 40.800 -0.036 0.000 1.085 59 D HN 0.455 nan 8.370 nan 0.000 0.506 63 N N -0.226 118.477 118.700 0.005 0.000 2.667 63 N HA -0.163 4.600 4.740 0.039 0.000 0.263 63 N C 0.357 175.878 175.510 0.019 0.000 1.038 63 N CA 1.164 54.209 53.050 -0.009 0.000 0.749 63 N CB -0.566 37.908 38.487 -0.022 0.000 0.892 63 N HN 0.805 nan 8.380 nan 0.000 0.546 64 M N 0.935 120.557 119.600 0.036 0.000 2.219 64 M HA 0.097 4.601 4.480 0.039 0.000 0.353 64 M C 0.199 176.539 176.300 0.066 0.000 1.304 64 M CA 0.359 55.696 55.300 0.061 0.000 1.115 64 M CB 0.494 33.129 32.600 0.058 0.000 1.664 64 M HN 0.085 nan 8.290 nan 0.000 0.459 65 R N 5.528 126.074 120.500 0.077 0.000 2.494 65 R HA 0.650 5.013 4.340 0.039 0.000 0.305 65 R C -1.344 174.920 176.300 -0.060 0.000 0.959 65 R CA -0.611 55.483 56.100 -0.011 0.000 0.864 65 R CB 1.712 32.026 30.300 0.024 0.000 1.159 65 R HN 0.704 nan 8.270 nan 0.000 0.446 66 I N 3.273 123.723 120.570 -0.200 0.000 2.418 66 I HA 0.311 4.505 4.170 0.039 0.000 0.287 66 I C -1.027 174.933 176.117 -0.262 0.000 1.008 66 I CA -0.833 60.389 61.300 -0.130 0.000 1.104 66 I CB 1.237 39.200 38.000 -0.061 0.000 1.264 66 I HN 0.446 nan 8.210 nan 0.000 0.438 67 Y N 6.195 126.456 120.300 -0.064 0.000 2.331 67 Y HA 0.511 5.083 4.550 0.037 0.000 0.338 67 Y C -0.289 175.589 175.900 -0.036 0.000 0.992 67 Y CA -0.838 57.226 58.100 -0.060 0.000 1.121 67 Y CB 1.295 39.681 38.460 -0.124 0.000 1.184 67 Y HN 0.239 nan 8.280 nan 0.000 0.469 68 L N 1.712 123.009 121.223 0.125 0.000 2.334 68 L HA 0.540 4.903 4.340 0.039 0.000 0.272 68 L C 1.102 178.059 176.870 0.145 0.000 1.020 68 L CA -0.453 54.458 54.840 0.119 0.000 0.812 68 L CB 1.079 43.182 42.059 0.073 0.000 1.264 68 L HN 0.911 nan 8.230 nan 0.000 0.439 69 G N 1.625 110.522 108.800 0.161 0.000 2.179 69 G HA2 -0.236 3.747 3.960 0.039 0.000 0.257 69 G HA3 -0.236 3.747 3.960 0.039 0.000 0.257 69 G C 0.279 175.291 174.900 0.186 0.000 1.010 69 G CA 0.013 45.220 45.100 0.178 0.000 0.736 69 G HN 0.343 nan 8.290 nan 0.000 0.513 70 M N -0.877 118.867 119.600 0.240 0.000 2.277 70 M HA 0.514 5.018 4.480 0.039 0.000 0.350 70 M C 0.741 177.354 176.300 0.521 0.000 1.180 70 M CA -0.105 55.345 55.300 0.250 0.000 1.103 70 M CB 1.436 34.069 32.600 0.055 0.000 1.577 70 M HN 0.429 nan 8.290 nan 0.000 0.459 71 H N 1.551 120.800 119.070 0.298 0.000 3.287 71 H HA 0.280 4.858 4.556 0.036 0.000 0.151 71 H C 0.124 175.661 175.328 0.347 0.000 1.116 71 H CA 0.106 56.370 56.048 0.359 0.000 1.132 71 H CB 0.441 30.295 29.762 0.154 0.000 1.219 71 H HN 0.593 nan 8.280 nan 0.000 0.361 72 N N 1.896 120.760 118.700 0.272 0.000 2.442 72 N HA 0.012 4.775 4.740 0.039 0.000 0.265 72 N C 0.761 176.330 175.510 0.097 0.000 1.138 72 N CA 0.176 53.323 53.050 0.161 0.000 0.956 72 N CB 0.737 39.330 38.487 0.177 0.000 1.067 72 N HN 0.499 nan 8.380 nan 0.000 0.474 73 L N 3.009 124.267 121.223 0.058 0.000 2.456 73 L HA -0.062 4.302 4.340 0.039 0.000 0.224 73 L C 1.459 178.307 176.870 -0.037 0.000 1.148 73 L CA 0.968 55.774 54.840 -0.057 0.000 0.825 73 L CB -0.059 41.942 42.059 -0.097 0.000 0.937 73 L HN 0.462 nan 8.230 nan 0.000 0.450 74 K N -0.761 119.643 120.400 0.007 0.000 2.374 74 K HA 0.244 4.587 4.320 0.039 0.000 0.202 74 K C -0.295 176.315 176.600 0.018 0.000 1.040 74 K CA 0.029 56.319 56.287 0.005 0.000 1.085 74 K CB 1.486 33.993 32.500 0.012 0.000 0.873 74 K HN -0.019 nan 8.250 nan 0.000 0.539 75 V N 2.967 122.901 119.914 0.033 0.000 2.443 75 V HA 0.244 4.387 4.120 0.039 0.000 0.272 75 V C -0.491 175.625 176.094 0.037 0.000 1.002 75 V CA -0.695 61.627 62.300 0.036 0.000 0.840 75 V CB 1.122 32.974 31.823 0.049 0.000 1.042 75 V HN 0.160 nan 8.190 nan 0.000 0.446 76 L N 3.634 124.872 121.223 0.025 0.000 2.410 76 L HA 0.318 4.681 4.340 0.039 0.000 0.273 76 L C 0.693 177.581 176.870 0.029 0.000 1.152 76 L CA -0.154 54.702 54.840 0.027 0.000 0.855 76 L CB 0.309 42.383 42.059 0.026 0.000 1.129 76 L HN 0.536 nan 8.230 nan 0.000 0.463 77 N N 2.857 121.568 118.700 0.018 0.000 2.407 77 N HA -0.039 4.724 4.740 0.039 0.000 0.250 77 N C 0.886 176.440 175.510 0.073 0.000 1.236 77 N CA 0.195 53.248 53.050 0.006 0.000 0.879 77 N CB 0.793 39.231 38.487 -0.082 0.000 1.088 77 N HN 0.465 nan 8.380 nan 0.000 0.450 78 K N 0.529 120.988 120.400 0.098 0.000 2.152 78 K HA -0.152 4.191 4.320 0.039 0.000 0.206 78 K C 0.561 177.216 176.600 0.091 0.000 1.048 78 K CA 1.364 57.702 56.287 0.084 0.000 0.933 78 K CB 0.080 32.626 32.500 0.077 0.000 0.721 78 K HN 0.610 nan 8.250 nan 0.000 0.447 79 D N -0.154 120.326 120.400 0.133 0.000 2.340 79 D HA 0.058 4.722 4.640 0.039 0.000 0.217 79 D C 0.132 176.500 176.300 0.114 0.000 1.081 79 D CA -0.193 53.874 54.000 0.112 0.000 0.842 79 D CB -0.116 40.750 40.800 0.110 0.000 0.934 79 D HN 0.007 nan 8.370 nan 0.000 0.511 80 A N 0.630 123.519 122.820 0.116 0.000 2.498 80 A HA 0.458 4.801 4.320 0.039 0.000 0.239 80 A C -0.077 177.571 177.584 0.106 0.000 1.068 80 A CA 0.052 52.160 52.037 0.118 0.000 0.766 80 A CB 0.164 19.233 19.000 0.114 0.000 1.003 80 A HN 0.360 nan 8.150 nan 0.000 0.497 81 L N 1.384 122.671 121.223 0.108 0.000 2.393 81 L HA 0.602 4.965 4.340 0.039 0.000 0.260 81 L C 0.226 177.116 176.870 0.032 0.000 1.002 81 L CA -0.662 54.215 54.840 0.063 0.000 0.818 81 L CB 2.136 44.211 42.059 0.027 0.000 1.369 81 L HN 0.858 nan 8.230 nan 0.000 0.412 82 R N 2.008 122.479 120.500 -0.049 0.000 2.514 82 R HA 0.659 5.022 4.340 0.039 0.000 0.301 82 R C -1.108 175.084 176.300 -0.181 0.000 0.962 82 R CA -0.634 55.312 56.100 -0.256 0.000 0.882 82 R CB 1.358 31.500 30.300 -0.264 0.000 1.143 82 R HN 0.584 nan 8.270 nan 0.000 0.452 83 R N 2.709 123.074 120.500 -0.225 0.000 2.869 83 R HA 0.485 4.848 4.340 0.039 0.000 0.263 83 R C -1.062 175.183 176.300 -0.092 0.000 1.066 83 R CA -0.696 55.286 56.100 -0.196 0.000 0.960 83 R CB 1.461 31.631 30.300 -0.216 0.000 1.221 83 R HN 0.580 nan 8.270 nan 0.000 0.474 84 F N -1.632 118.238 119.950 -0.134 0.000 2.664 84 F HA 0.724 5.276 4.527 0.042 0.000 0.317 84 F C -2.783 172.954 175.800 -0.105 0.000 1.108 84 F CA -3.035 54.897 58.000 -0.113 0.000 0.957 84 F CB 0.838 39.780 39.000 -0.097 0.000 1.365 84 F HN 0.166 nan 8.300 nan 0.000 0.475 85 P HA 0.226 nan 4.420 nan 0.000 0.276 85 P C -0.379 176.934 177.300 0.023 0.000 1.235 85 P CA -0.187 62.918 63.100 0.009 0.000 0.772 85 P CB 1.481 33.214 31.700 0.054 0.000 0.871 86 K N 2.129 122.432 120.400 -0.162 0.000 2.365 86 K HA 0.124 4.468 4.320 0.039 0.000 0.195 86 K C 0.083 176.597 176.600 -0.143 0.000 1.079 86 K CA 0.483 56.689 56.287 -0.134 0.000 0.979 86 K CB 0.612 32.967 32.500 -0.242 0.000 0.929 86 K HN 0.445 nan 8.250 nan 0.000 0.523 87 E N 0.414 120.482 120.200 -0.220 0.000 2.317 87 E HA 0.273 4.646 4.350 0.039 0.000 0.270 87 E C -1.576 174.881 176.600 -0.237 0.000 0.885 87 E CA -0.881 55.371 56.400 -0.247 0.000 0.760 87 E CB 2.508 32.110 29.700 -0.163 0.000 1.227 87 E HN -0.080 nan 8.360 nan 0.000 0.434 88 K N 2.499 122.646 120.400 -0.421 0.000 2.553 88 K HA 0.390 4.733 4.320 0.039 0.000 0.250 88 K C -2.063 174.312 176.600 -0.374 0.000 0.953 88 K CA -0.489 55.697 56.287 -0.168 0.000 0.800 88 K CB 1.083 33.588 32.500 0.009 0.000 1.243 88 K HN 0.480 nan 8.250 nan 0.000 0.435 89 Y N 3.245 123.686 120.300 0.236 0.000 2.553 89 Y HA 0.621 5.195 4.550 0.040 0.000 0.347 89 Y C -0.440 175.734 175.900 0.457 0.000 1.019 89 Y CA -0.792 57.407 58.100 0.164 0.000 1.032 89 Y CB 1.659 40.186 38.460 0.111 0.000 1.284 89 Y HN 0.530 nan 8.280 nan 0.000 0.466 90 F N -2.231 118.099 119.950 0.633 0.000 2.877 90 F HA 0.711 5.259 4.527 0.036 0.000 0.319 90 F C -1.536 174.468 175.800 0.340 0.000 1.174 90 F CA -1.986 56.294 58.000 0.467 0.000 0.903 90 F CB 0.220 39.375 39.000 0.257 0.000 1.357 90 F HN 0.378 nan 8.300 nan 0.000 0.472 91 C N 2.508 121.987 119.300 0.299 0.000 2.499 91 C HA 0.429 4.913 4.460 0.039 0.000 0.386 91 C C 1.839 176.991 174.990 0.270 0.000 1.293 91 C CA -0.415 58.667 59.018 0.107 0.000 1.884 91 C CB -0.221 27.490 27.740 -0.047 0.000 2.509 91 C HN 0.770 nan 8.230 nan 0.000 0.566 92 L N 2.102 123.425 121.223 0.168 0.000 2.209 92 L HA 0.034 4.397 4.340 0.039 0.000 0.207 92 L C 0.905 177.861 176.870 0.143 0.000 1.094 92 L CA 0.949 55.904 54.840 0.192 0.000 0.790 92 L CB -0.353 41.774 42.059 0.113 0.000 0.932 92 L HN 0.674 nan 8.230 nan 0.000 0.447 93 N N 1.737 120.491 118.700 0.090 0.000 2.555 93 N HA 0.120 4.883 4.740 0.039 0.000 0.244 93 N C -0.295 175.247 175.510 0.053 0.000 1.114 93 N CA 0.192 53.278 53.050 0.059 0.000 0.963 93 N CB 0.764 39.271 38.487 0.033 0.000 1.276 93 N HN 0.171 nan 8.380 nan 0.000 0.510 94 T N -0.868 113.721 114.554 0.057 0.000 2.885 94 T HA 0.534 4.907 4.350 0.039 0.000 0.285 94 T C 0.821 175.528 174.700 0.012 0.000 1.019 94 T CA -0.908 61.217 62.100 0.042 0.000 1.010 94 T CB 2.182 71.084 68.868 0.057 0.000 1.022 94 T HN 0.198 nan 8.240 nan 0.000 0.466 95 R N 0.946 121.449 120.500 0.005 0.000 3.141 95 R HA 0.140 4.503 4.340 0.039 0.000 0.244 95 R C 1.385 177.660 176.300 -0.043 0.000 1.161 95 R CA 0.300 56.393 56.100 -0.011 0.000 1.091 95 R CB -0.078 30.221 30.300 -0.002 0.000 0.957 95 R HN 0.999 nan 8.270 nan 0.000 0.512 96 D N -1.169 119.202 120.400 -0.048 0.000 5.939 96 D HA -0.286 4.377 4.640 0.039 0.000 0.171 96 D C 0.099 176.380 176.300 -0.032 0.000 2.081 96 D CA 2.237 56.214 54.000 -0.037 0.000 0.701 96 D CB -1.551 39.238 40.800 -0.018 0.000 0.555 96 D HN 0.600 nan 8.370 nan 0.000 0.808 97 T N -2.470 112.067 114.554 -0.030 0.000 2.944 97 T HA 0.636 5.010 4.350 0.039 0.000 0.284 97 T C 0.701 175.372 174.700 -0.049 0.000 1.010 97 T CA -1.115 60.978 62.100 -0.011 0.000 1.025 97 T CB 1.697 70.582 68.868 0.028 0.000 1.079 97 T HN 0.155 nan 8.240 nan 0.000 0.516 98 I N 1.431 121.988 120.570 -0.021 0.000 2.379 98 I HA 0.205 4.398 4.170 0.039 0.000 0.290 98 I C -0.278 175.877 176.117 0.064 0.000 1.063 98 I CA -0.266 61.008 61.300 -0.045 0.000 1.351 98 I CB -0.250 37.754 38.000 0.007 0.000 1.410 98 I HN 0.854 nan 8.210 nan 0.000 0.505 99 W N 4.373 125.653 121.300 -0.034 0.000 6.486 99 W HA -0.267 4.418 4.660 0.040 0.000 0.411 99 W C 0.439 176.964 176.519 0.010 0.000 1.595 99 W CA 0.188 57.524 57.345 -0.015 0.000 1.075 99 W CB -1.233 28.210 29.460 -0.027 0.000 2.798 99 W HN 0.536 nan 8.180 nan 0.000 1.534 100 D N 1.314 121.791 120.400 0.129 0.000 2.488 100 D HA 0.034 4.697 4.640 0.039 0.000 0.238 100 D C 0.846 177.241 176.300 0.157 0.000 1.138 100 D CA 0.703 54.775 54.000 0.121 0.000 0.873 100 D CB 0.493 41.328 40.800 0.058 0.000 1.183 100 D HN 0.236 nan 8.370 nan 0.000 0.458 101 K N 1.853 122.345 120.400 0.152 0.000 3.419 101 K HA -0.226 4.117 4.320 0.039 0.000 0.272 101 K C -0.844 175.803 176.600 0.077 0.000 0.973 101 K CA 0.420 56.787 56.287 0.132 0.000 0.749 101 K CB -0.877 31.696 32.500 0.122 0.000 1.403 101 K HN 0.459 nan 8.250 nan 0.000 0.456 102 D N 1.812 122.265 120.400 0.089 0.000 2.517 102 D HA 0.348 5.011 4.640 0.039 0.000 0.220 102 D C -0.464 175.814 176.300 -0.036 0.000 1.158 102 D CA 0.024 54.082 54.000 0.097 0.000 0.992 102 D CB 0.121 41.011 40.800 0.152 0.000 1.058 102 D HN 0.401 nan 8.370 nan 0.000 0.516 103 I N 2.340 122.882 120.570 -0.046 0.000 2.787 103 I HA 0.375 4.568 4.170 0.039 0.000 0.294 103 I C -2.025 174.173 176.117 0.134 0.000 1.365 103 I CA -0.801 60.461 61.300 -0.063 0.000 1.029 103 I CB 1.736 39.511 38.000 -0.375 0.000 1.313 103 I HN 0.182 nan 8.210 nan 0.000 0.431 104 M N 8.027 127.767 119.600 0.233 0.000 2.322 104 M HA 0.503 5.006 4.480 0.039 0.000 0.286 104 M C -2.480 174.065 176.300 0.407 0.000 1.111 104 M CA -0.723 54.810 55.300 0.389 0.000 0.941 104 M CB 2.080 34.841 32.600 0.267 0.000 1.671 104 M HN 0.566 nan 8.290 nan 0.000 0.470 105 L N 6.294 127.831 121.223 0.523 0.000 2.313 105 L HA 0.724 5.087 4.340 0.039 0.000 0.283 105 L C -1.800 175.373 176.870 0.505 0.000 1.013 105 L CA -0.208 54.907 54.840 0.458 0.000 0.816 105 L CB 1.469 43.697 42.059 0.282 0.000 1.236 105 L HN 0.780 nan 8.230 nan 0.000 0.419 106 I N 4.785 125.597 120.570 0.404 0.000 2.545 106 I HA 0.497 4.690 4.170 0.039 0.000 0.292 106 I C -0.331 175.756 176.117 -0.050 0.000 1.040 106 I CA -0.747 60.662 61.300 0.182 0.000 1.068 106 I CB 1.942 40.002 38.000 0.099 0.000 1.251 106 I HN 0.579 nan 8.210 nan 0.000 0.424 107 R N 6.428 126.614 120.500 -0.523 0.000 2.265 107 R HA 0.578 4.941 4.340 0.039 0.000 0.319 107 R C -0.955 175.000 176.300 -0.575 0.000 1.006 107 R CA -0.602 54.831 56.100 -1.112 0.000 0.880 107 R CB 0.904 30.215 30.300 -1.647 0.000 1.077 107 R HN 0.588 nan 8.270 nan 0.000 0.454 108 L N 3.856 124.787 121.223 -0.487 0.000 2.464 108 L HA 0.035 4.398 4.340 0.039 0.000 0.264 108 L C 1.830 178.434 176.870 -0.442 0.000 1.199 108 L CA -0.491 54.121 54.840 -0.380 0.000 0.818 108 L CB 0.549 42.444 42.059 -0.274 0.000 1.102 108 L HN 0.815 nan 8.230 nan 0.000 0.473 109 N N 1.422 119.769 118.700 -0.588 0.000 2.244 109 N HA -0.101 4.662 4.740 0.039 0.000 0.183 109 N C 0.320 175.598 175.510 -0.387 0.000 1.016 109 N CA 1.128 53.793 53.050 -0.642 0.000 0.866 109 N CB 0.184 37.879 38.487 -1.321 0.000 0.980 109 N HN 0.569 nan 8.380 nan 0.000 0.430 110 R N -0.009 120.298 120.500 -0.321 0.000 2.698 110 R HA 0.462 4.825 4.340 0.039 0.000 0.275 110 R C -2.836 173.371 176.300 -0.155 0.000 1.001 110 R CA -1.770 54.214 56.100 -0.194 0.000 0.896 110 R CB 2.221 32.431 30.300 -0.150 0.000 1.218 110 R HN 0.030 nan 8.270 nan 0.000 0.462 111 P HA 0.033 nan 4.420 nan 0.000 0.272 111 P C -0.812 176.462 177.300 -0.044 0.000 1.230 111 P CA -0.456 62.608 63.100 -0.060 0.000 0.788 111 P CB 0.596 32.280 31.700 -0.026 0.000 0.949 112 V N -0.295 119.608 119.914 -0.018 0.000 2.444 112 V HA 0.581 4.724 4.120 0.039 0.000 0.294 112 V C -0.077 176.026 176.094 0.014 0.000 1.022 112 V CA -0.953 61.346 62.300 -0.002 0.000 0.850 112 V CB 1.455 33.282 31.823 0.007 0.000 0.992 112 V HN 0.269 nan 8.190 nan 0.000 0.426 113 R N 2.977 123.484 120.500 0.011 0.000 2.560 113 R HA 0.406 4.770 4.340 0.039 0.000 0.270 113 R C -0.082 176.228 176.300 0.017 0.000 1.074 113 R CA -0.578 55.531 56.100 0.015 0.000 1.140 113 R CB 0.276 30.581 30.300 0.008 0.000 1.073 113 R HN 0.827 nan 8.270 nan 0.000 0.527 114 N N 0.104 118.813 118.700 0.016 0.000 2.458 114 N HA 0.039 4.803 4.740 0.039 0.000 0.258 114 N C -0.168 175.338 175.510 -0.005 0.000 1.219 114 N CA 0.368 53.424 53.050 0.011 0.000 0.902 114 N CB 0.576 39.069 38.487 0.010 0.000 1.076 114 N HN 0.622 nan 8.380 nan 0.000 0.455 115 S N -0.477 115.211 115.700 -0.019 0.000 2.752 115 S HA 0.691 5.184 4.470 0.039 0.000 0.284 115 S C 0.793 175.323 174.600 -0.117 0.000 1.189 115 S CA -0.333 57.837 58.200 -0.049 0.000 0.835 115 S CB 0.697 63.885 63.200 -0.020 0.000 1.192 115 S HN 0.391 nan 8.310 nan 0.000 0.506 116 A N 0.314 123.000 122.820 -0.224 0.000 1.948 116 A HA -0.083 4.260 4.320 0.039 0.000 0.220 116 A C 1.439 178.703 177.584 -0.532 0.000 1.177 116 A CA 2.103 53.872 52.037 -0.446 0.000 0.636 116 A CB -1.262 17.323 19.000 -0.691 0.000 0.815 116 A HN 0.913 nan 8.150 nan 0.000 0.449 117 H N -2.546 116.496 119.070 -0.046 0.000 2.674 117 H HA 0.519 5.097 4.556 0.037 0.000 0.274 117 H C -0.633 174.665 175.328 -0.050 0.000 1.121 117 H CA -0.333 55.671 56.048 -0.073 0.000 1.132 117 H CB 0.634 30.370 29.762 -0.043 0.000 1.606 117 H HN 0.314 nan 8.280 nan 0.000 0.558 118 I N 1.492 122.084 120.570 0.037 0.000 2.478 118 I HA 0.655 4.848 4.170 0.039 0.000 0.287 118 I C -0.888 175.249 176.117 0.034 0.000 1.042 118 I CA -0.816 60.512 61.300 0.046 0.000 1.067 118 I CB 1.915 39.950 38.000 0.057 0.000 1.233 118 I HN 0.102 nan 8.210 nan 0.000 0.431 119 A N 7.820 130.676 122.820 0.060 0.000 2.577 119 A HA 0.796 5.139 4.320 0.039 0.000 0.297 119 A C -3.049 174.620 177.584 0.141 0.000 1.060 119 A CA -1.116 50.970 52.037 0.081 0.000 0.697 119 A CB 1.878 20.919 19.000 0.068 0.000 1.281 119 A HN 0.340 nan 8.150 nan 0.000 0.402 120 P HA 0.430 nan 4.420 nan 0.000 0.276 120 P C -0.808 176.567 177.300 0.125 0.000 1.244 120 P CA -0.302 62.879 63.100 0.136 0.000 0.801 120 P CB 1.083 32.844 31.700 0.102 0.000 1.006 121 L N 1.269 122.527 121.223 0.059 0.000 2.349 121 L HA 0.298 4.661 4.340 0.039 0.000 0.278 121 L C 0.309 177.178 176.870 -0.001 0.000 0.996 121 L CA -0.369 54.425 54.840 -0.076 0.000 0.825 121 L CB 1.759 43.529 42.059 -0.483 0.000 1.243 121 L HN 0.429 nan 8.230 nan 0.000 0.412 122 S N 3.945 119.672 115.700 0.046 0.000 2.552 122 S HA 0.549 5.042 4.470 0.039 0.000 0.271 122 S C -0.159 174.535 174.600 0.157 0.000 1.168 122 S CA -0.633 57.623 58.200 0.093 0.000 1.026 122 S CB 0.782 64.015 63.200 0.055 0.000 1.120 122 S HN 0.468 nan 8.310 nan 0.000 0.514 123 L N 2.805 124.095 121.223 0.111 0.000 2.312 123 L HA 0.389 4.752 4.340 0.039 0.000 0.281 123 L C -2.013 174.914 176.870 0.095 0.000 1.070 123 L CA -1.814 53.087 54.840 0.102 0.000 0.805 123 L CB 0.372 42.456 42.059 0.042 0.000 1.174 123 L HN 0.402 nan 8.230 nan 0.000 0.434 124 P HA 0.094 nan 4.420 nan 0.000 0.271 124 P C -0.462 176.958 177.300 0.199 0.000 1.218 124 P CA -0.366 62.815 63.100 0.135 0.000 0.780 124 P CB 1.083 32.867 31.700 0.140 0.000 0.901 128 P HA 0.347 nan 4.420 nan 0.000 0.276 128 P C -2.529 174.611 177.300 -0.267 0.000 1.244 128 P CA -0.717 62.080 63.100 -0.506 0.000 0.801 128 P CB 0.435 31.821 31.700 -0.523 0.000 1.006 132 V N 2.380 122.289 119.914 -0.009 0.000 2.694 132 V HA 0.383 4.526 4.120 0.039 0.000 0.306 132 V C 1.605 177.702 176.094 0.004 0.000 1.054 132 V CA 2.105 64.411 62.300 0.010 0.000 1.161 132 V CB 0.245 32.081 31.823 0.022 0.000 0.916 132 V HN 1.624 nan 8.190 nan 0.000 0.490 133 G N 3.679 112.483 108.800 0.008 0.000 2.234 133 G HA2 -0.240 3.743 3.960 0.039 0.000 0.235 133 G HA3 -0.240 3.743 3.960 0.039 0.000 0.235 133 G C 0.407 175.306 174.900 -0.002 0.000 0.997 133 G CA 0.096 45.198 45.100 0.004 0.000 0.623 133 G HN 0.777 nan 8.290 nan 0.000 0.514 134 S N 0.156 115.852 115.700 -0.008 0.000 2.568 134 S HA 0.430 4.923 4.470 0.039 0.000 0.282 134 S C 0.719 175.313 174.600 -0.012 0.000 1.338 134 S CA -0.051 58.141 58.200 -0.013 0.000 1.045 134 S CB 1.923 65.110 63.200 -0.022 0.000 0.873 134 S HN 0.733 nan 8.310 nan 0.000 0.516 135 V N 2.849 122.758 119.914 -0.009 0.000 2.530 135 V HA 0.236 4.379 4.120 0.039 0.000 0.282 135 V C 0.164 176.250 176.094 -0.014 0.000 1.048 135 V CA -0.411 61.884 62.300 -0.008 0.000 0.997 135 V CB 0.251 32.074 31.823 -0.001 0.000 0.987 135 V HN 1.016 nan 8.190 nan 0.000 0.477 136 c N 4.823 123.410 118.600 -0.022 0.000 2.634 136 c HA 0.676 5.269 4.570 0.039 0.000 0.313 136 c C 0.160 174.239 174.090 -0.019 0.000 1.198 136 c CA -1.095 55.213 56.329 -0.034 0.000 1.605 136 c CB 1.647 44.105 42.510 -0.086 0.000 2.196 136 c HN 0.900 nan 8.230 nan 0.000 0.486 137 R N 2.030 122.531 120.500 0.001 0.000 2.349 137 R HA 0.764 5.127 4.340 0.039 0.000 0.299 137 R C -0.531 175.782 176.300 0.022 0.000 1.027 137 R CA -0.164 55.951 56.100 0.025 0.000 0.958 137 R CB 0.253 30.591 30.300 0.064 0.000 1.047 137 R HN 0.772 nan 8.270 nan 0.000 0.468 138 I N 1.583 122.170 120.570 0.029 0.000 2.797 138 I HA 0.663 4.856 4.170 0.039 0.000 0.307 138 I C -0.494 175.645 176.117 0.037 0.000 1.033 138 I CA -1.230 60.102 61.300 0.054 0.000 1.071 138 I CB 2.124 40.176 38.000 0.087 0.000 1.255 138 I HN 0.644 nan 8.210 nan 0.000 0.445 139 M N 2.559 122.176 119.600 0.027 0.000 2.490 139 M HA 0.912 5.415 4.480 0.039 0.000 0.286 139 M C -0.863 175.361 176.300 -0.127 0.000 1.185 139 M CA -0.370 54.878 55.300 -0.086 0.000 0.912 139 M CB 2.135 34.657 32.600 -0.130 0.000 1.744 139 M HN 1.028 nan 8.290 nan 0.000 0.494 140 G N 0.672 109.308 108.800 -0.273 0.000 2.322 140 G HA2 0.349 4.333 3.960 0.039 0.000 0.295 140 G HA3 0.349 4.333 3.960 0.039 0.000 0.295 140 G C -1.816 172.888 174.900 -0.327 0.000 1.369 140 G CA -0.776 44.166 45.100 -0.263 0.000 0.821 140 G HN 0.888 nan 8.290 nan 0.000 0.536 141 W N 1.130 122.363 121.300 -0.111 0.000 3.325 141 W HA 0.349 5.030 4.660 0.035 0.000 0.370 141 W C 1.191 177.655 176.519 -0.093 0.000 1.169 141 W CA -0.000 57.275 57.345 -0.116 0.000 1.874 141 W CB 0.659 30.033 29.460 -0.144 0.000 1.076 141 W HN 0.779 nan 8.180 nan 0.000 0.684 142 G N 0.729 109.585 108.800 0.093 0.000 2.651 142 G HA2 0.090 4.073 3.960 0.039 0.000 0.260 142 G HA3 0.090 4.073 3.960 0.039 0.000 0.260 142 G C 0.098 174.991 174.900 -0.012 0.000 1.216 142 G CA -0.194 44.933 45.100 0.046 0.000 0.913 142 G HN -0.118 nan 8.290 nan 0.000 0.535 143 T N -0.720 113.826 114.554 -0.013 0.000 2.946 143 T HA 0.055 4.428 4.350 0.039 0.000 0.311 143 T C 1.618 176.271 174.700 -0.078 0.000 1.063 143 T CA 0.558 62.633 62.100 -0.042 0.000 1.139 143 T CB -0.070 68.786 68.868 -0.021 0.000 0.994 143 T HN 0.573 nan 8.240 nan 0.000 0.547 144 I N 2.023 122.518 120.570 -0.125 0.000 3.956 144 I HA 0.326 4.520 4.170 0.039 0.000 0.333 144 I C 0.510 176.588 176.117 -0.065 0.000 1.302 144 I CA -0.569 60.645 61.300 -0.145 0.000 1.122 144 I CB 0.015 37.831 38.000 -0.308 0.000 1.013 144 I HN 0.561 nan 8.210 nan 0.000 0.405 145 T N -1.711 112.816 114.554 -0.045 0.000 2.900 145 T HA 0.667 5.040 4.350 0.039 0.000 0.295 145 T C -0.372 174.322 174.700 -0.011 0.000 1.044 145 T CA -0.727 61.361 62.100 -0.020 0.000 0.995 145 T CB 2.162 71.020 68.868 -0.017 0.000 1.072 145 T HN 0.093 nan 8.240 nan 0.000 0.473 146 S N 2.493 118.192 115.700 -0.002 0.000 2.626 146 S HA 0.616 5.109 4.470 0.039 0.000 0.275 146 S C -2.840 171.764 174.600 0.007 0.000 1.175 146 S CA -0.959 57.243 58.200 0.003 0.000 0.982 146 S CB 1.100 64.305 63.200 0.008 0.000 1.093 146 S HN 0.823 nan 8.310 nan 0.000 0.472 147 P HA 0.440 nan 4.420 nan 0.000 0.275 147 P C -1.126 176.174 177.300 0.001 0.000 1.266 147 P CA -0.172 62.931 63.100 0.005 0.000 0.793 147 P CB -0.106 31.598 31.700 0.006 0.000 1.074 148 N N -2.841 115.860 118.700 0.001 0.000 4.073 148 N HA 0.044 4.807 4.740 0.039 0.000 0.298 148 N C -0.649 174.858 175.510 -0.004 0.000 2.176 148 N CA 0.159 53.208 53.050 -0.001 0.000 2.735 148 N CB -1.212 37.275 38.487 -0.001 0.000 0.403 148 N HN 0.711 nan 8.380 nan 0.000 0.602 149 A N 2.430 125.247 122.820 -0.004 0.000 2.450 149 A HA 0.531 4.874 4.320 0.039 0.000 0.255 149 A C 0.296 177.873 177.584 -0.011 0.000 1.096 149 A CA 0.440 52.473 52.037 -0.006 0.000 0.778 149 A CB 0.460 19.460 19.000 -0.000 0.000 1.031 149 A HN 0.465 nan 8.150 nan 0.000 0.494 150 T N 4.189 118.730 114.554 -0.022 0.000 3.009 150 T HA 0.401 4.774 4.350 0.039 0.000 0.346 150 T C -0.405 174.268 174.700 -0.045 0.000 1.092 150 T CA -0.155 61.927 62.100 -0.030 0.000 1.080 150 T CB 0.102 68.948 68.868 -0.038 0.000 1.037 150 T HN 0.483 nan 8.240 nan 0.000 0.487 151 L N 5.885 127.094 121.223 -0.022 0.000 2.281 151 L HA 0.414 4.777 4.340 0.039 0.000 0.285 151 L C -1.580 175.283 176.870 -0.012 0.000 1.074 151 L CA -1.865 52.969 54.840 -0.009 0.000 0.817 151 L CB 0.574 42.649 42.059 0.027 0.000 1.168 151 L HN 0.323 nan 8.230 nan 0.000 0.434 152 P HA 0.146 nan 4.420 nan 0.000 0.276 152 P C -0.561 176.796 177.300 0.094 0.000 1.244 152 P CA -0.465 62.624 63.100 -0.019 0.000 0.801 152 P CB 1.408 33.017 31.700 -0.153 0.000 1.006 153 D N -0.515 119.943 120.400 0.097 0.000 2.323 153 D HA 0.020 4.684 4.640 0.039 0.000 0.209 153 D C 0.749 177.143 176.300 0.156 0.000 0.973 153 D CA 0.874 54.941 54.000 0.112 0.000 0.874 153 D CB 0.166 41.010 40.800 0.073 0.000 0.930 153 D HN 0.248 nan 8.370 nan 0.000 0.521 154 V N -1.903 118.067 119.914 0.094 0.000 2.864 154 V HA 0.580 4.723 4.120 0.039 0.000 0.314 154 V C -2.818 173.103 176.094 -0.287 0.000 1.073 154 V CA -2.454 59.761 62.300 -0.142 0.000 0.956 154 V CB 2.276 33.977 31.823 -0.203 0.000 1.023 154 V HN -0.259 nan 8.190 nan 0.000 0.435 155 P HA 0.289 nan 4.420 nan 0.000 0.275 155 P C -0.783 176.266 177.300 -0.418 0.000 1.228 155 P CA 0.210 62.666 63.100 -1.072 0.000 0.786 155 P CB 0.395 31.010 31.700 -1.807 0.000 0.927 156 H N 0.314 119.132 119.070 -0.420 0.000 2.502 156 H HA 0.421 5.000 4.556 0.038 0.000 0.338 156 H C -0.423 174.784 175.328 -0.201 0.000 1.155 156 H CA -0.574 55.336 56.048 -0.230 0.000 1.237 156 H CB 1.486 31.166 29.762 -0.137 0.000 1.534 156 H HN 0.408 nan 8.280 nan 0.000 0.523 157 c N 1.764 120.327 118.600 -0.061 0.000 2.712 157 c HA 0.788 5.381 4.570 0.039 0.000 0.308 157 c C -0.334 173.753 174.090 -0.006 0.000 1.201 157 c CA -0.272 56.031 56.329 -0.043 0.000 1.554 157 c CB 1.108 43.588 42.510 -0.050 0.000 2.117 157 c HN 0.903 nan 8.230 nan 0.000 0.480 158 A N 2.777 125.606 122.820 0.014 0.000 2.594 158 A HA 0.822 5.165 4.320 0.039 0.000 0.291 158 A C -1.530 176.066 177.584 0.021 0.000 1.105 158 A CA -0.517 51.532 52.037 0.021 0.000 0.694 158 A CB 1.082 20.105 19.000 0.037 0.000 1.291 158 A HN 0.799 nan 8.150 nan 0.000 0.410 159 N N 0.785 119.496 118.700 0.019 0.000 2.421 159 N HA 0.668 5.431 4.740 0.039 0.000 0.285 159 N C -0.307 175.214 175.510 0.017 0.000 1.027 159 N CA -0.081 52.978 53.050 0.015 0.000 0.918 159 N CB 1.353 39.848 38.487 0.012 0.000 1.152 159 N HN 0.774 nan 8.380 nan 0.000 0.485 160 I N -1.368 119.207 120.570 0.010 0.000 3.516 160 I HA 0.617 4.810 4.170 0.039 0.000 0.302 160 I C -0.683 175.435 176.117 0.001 0.000 1.143 160 I CA -1.002 60.307 61.300 0.015 0.000 1.003 160 I CB 1.905 39.922 38.000 0.029 0.000 1.347 160 I HN 0.114 nan 8.210 nan 0.000 0.486 161 N N 0.937 119.642 118.700 0.008 0.000 2.321 161 N HA 0.459 5.222 4.740 0.039 0.000 0.290 161 N C -1.160 174.353 175.510 0.006 0.000 1.212 161 N CA -0.559 52.493 53.050 0.003 0.000 0.767 161 N CB 2.546 41.040 38.487 0.013 0.000 1.494 161 N HN 0.400 nan 8.380 nan 0.000 0.479 162 I N 2.314 122.885 120.570 0.002 0.000 2.517 162 I HA 0.145 4.339 4.170 0.039 0.000 0.285 162 I C 0.539 176.682 176.117 0.043 0.000 1.106 162 I CA 0.177 61.490 61.300 0.022 0.000 1.402 162 I CB -0.372 37.635 38.000 0.012 0.000 1.399 162 I HN 0.259 nan 8.210 nan 0.000 0.535 163 L N 4.674 125.940 121.223 0.072 0.000 2.352 163 L HA 0.354 4.717 4.340 0.039 0.000 0.269 163 L C 0.553 177.479 176.870 0.092 0.000 1.034 163 L CA -1.028 53.854 54.840 0.070 0.000 0.806 163 L CB 1.062 43.161 42.059 0.067 0.000 1.244 163 L HN 0.471 nan 8.230 nan 0.000 0.447 164 D N 0.229 120.673 120.400 0.073 0.000 2.531 164 D HA -0.175 4.489 4.640 0.039 0.000 0.239 164 D C 0.588 176.966 176.300 0.129 0.000 1.144 164 D CA 0.533 54.588 54.000 0.091 0.000 0.869 164 D CB 0.593 41.426 40.800 0.056 0.000 1.160 164 D HN 0.394 nan 8.370 nan 0.000 0.484 165 Y N 3.796 124.119 120.300 0.038 0.000 2.315 165 Y HA -0.191 4.382 4.550 0.038 0.000 0.288 165 Y C 2.134 178.062 175.900 0.046 0.000 1.154 165 Y CA 1.810 59.942 58.100 0.054 0.000 1.229 165 Y CB -0.166 38.325 38.460 0.052 0.000 0.980 165 Y HN 0.548 nan 8.280 nan 0.000 0.540 166 A N -1.091 121.770 122.820 0.068 0.000 2.019 166 A HA -0.133 4.210 4.320 0.039 0.000 0.219 166 A C 2.325 179.864 177.584 -0.076 0.000 1.164 166 A CA 1.684 53.717 52.037 -0.006 0.000 0.644 166 A CB -1.144 17.875 19.000 0.032 0.000 0.805 166 A HN 0.308 nan 8.150 nan 0.000 0.449 167 V N -1.138 118.735 119.914 -0.068 0.000 2.295 167 V HA -0.315 3.828 4.120 0.039 0.000 0.246 167 V C 2.594 178.589 176.094 -0.165 0.000 1.049 167 V CA 2.119 64.365 62.300 -0.090 0.000 1.024 167 V CB -1.081 30.716 31.823 -0.044 0.000 0.648 167 V HN 0.702 nan 8.190 nan 0.000 0.447 168 c N -0.619 117.866 118.600 -0.192 0.000 2.440 168 c HA -0.144 4.449 4.570 0.039 0.000 0.278 168 c C 2.855 176.812 174.090 -0.222 0.000 1.295 168 c CA 0.788 57.003 56.329 -0.190 0.000 1.738 168 c CB -1.016 41.397 42.510 -0.161 0.000 1.987 168 c HN 0.600 nan 8.230 nan 0.000 0.492 169 Q N 0.525 120.151 119.800 -0.290 0.000 2.124 169 Q HA -0.132 4.231 4.340 0.039 0.000 0.202 169 Q C 2.452 178.383 176.000 -0.115 0.000 0.977 169 Q CA 1.751 57.451 55.803 -0.172 0.000 0.850 169 Q CB -0.264 28.403 28.738 -0.119 0.000 0.901 169 Q HN 0.752 nan 8.270 nan 0.000 0.429 170 A N 0.676 123.413 122.820 -0.139 0.000 1.929 170 A HA 0.009 4.352 4.320 0.039 0.000 0.216 170 A C 2.181 179.653 177.584 -0.187 0.000 1.176 170 A CA 1.344 53.307 52.037 -0.125 0.000 0.628 170 A CB -0.448 18.489 19.000 -0.106 0.000 0.816 170 A HN 0.369 nan 8.150 nan 0.000 0.444 171 A N -1.923 120.693 122.820 -0.341 0.000 2.016 171 A HA 0.367 4.710 4.320 0.039 0.000 0.217 171 A C 0.796 178.023 177.584 -0.596 0.000 1.162 171 A CA 0.647 52.328 52.037 -0.595 0.000 0.662 171 A CB -0.202 18.185 19.000 -1.021 0.000 0.812 171 A HN 0.452 nan 8.150 nan 0.000 0.450 175 G N 2.730 111.560 108.800 0.049 0.000 3.213 175 G HA2 0.266 4.250 3.960 0.039 0.000 0.263 175 G HA3 0.266 4.250 3.960 0.039 0.000 0.263 175 G C -0.231 174.702 174.900 0.056 0.000 0.829 175 G CA -0.198 44.925 45.100 0.040 0.000 1.983 175 G HN 0.186 nan 8.290 nan 0.000 0.616 176 L N 1.765 123.039 121.223 0.085 0.000 2.513 176 L HA 0.325 4.688 4.340 0.039 0.000 0.272 176 L C 1.065 178.018 176.870 0.139 0.000 1.187 176 L CA -0.482 54.422 54.840 0.107 0.000 0.895 176 L CB 0.647 42.767 42.059 0.102 0.000 1.147 176 L HN 0.423 nan 8.230 nan 0.000 0.483 177 A N 4.632 127.538 122.820 0.143 0.000 2.386 177 A HA 0.564 4.907 4.320 0.039 0.000 0.248 177 A C 0.378 178.084 177.584 0.204 0.000 1.082 177 A CA 0.140 52.267 52.037 0.150 0.000 0.789 177 A CB 0.638 19.723 19.000 0.142 0.000 1.025 177 A HN 0.923 nan 8.150 nan 0.000 0.490 178 A N 0.934 123.842 122.820 0.145 0.000 2.251 178 A HA 0.558 4.902 4.320 0.039 0.000 0.278 178 A C 1.283 178.928 177.584 0.102 0.000 1.206 178 A CA 0.607 52.705 52.037 0.101 0.000 0.822 178 A CB -0.743 18.283 19.000 0.044 0.000 1.187 178 A HN 2.606 nan 8.150 nan 0.000 0.504 179 T N -2.595 111.985 114.554 0.042 0.000 3.852 179 T HA -0.139 4.234 4.350 0.039 0.000 0.361 179 T C 0.157 174.962 174.700 0.174 0.000 0.759 179 T CA 1.330 63.486 62.100 0.093 0.000 1.899 179 T CB -2.871 66.064 68.868 0.112 0.000 1.822 179 T HN 2.416 nan 8.240 nan 0.000 0.778 180 T N -1.283 113.353 114.554 0.137 0.000 2.906 180 T HA 0.765 5.138 4.350 0.039 0.000 0.295 180 T C -0.283 174.562 174.700 0.242 0.000 1.075 180 T CA -1.398 60.840 62.100 0.229 0.000 1.005 180 T CB 2.123 71.176 68.868 0.308 0.000 1.136 180 T HN 0.421 nan 8.240 nan 0.000 0.498 181 L N 0.850 122.252 121.223 0.299 0.000 2.331 181 L HA 0.624 4.987 4.340 0.039 0.000 0.275 181 L C -0.014 177.102 176.870 0.410 0.000 1.022 181 L CA -1.069 53.956 54.840 0.309 0.000 0.812 181 L CB 1.838 44.019 42.059 0.202 0.000 1.257 181 L HN 0.897 nan 8.230 nan 0.000 0.435 182 c N 3.290 122.122 118.600 0.386 0.000 2.273 182 c HA 0.872 5.465 4.570 0.039 0.000 0.328 182 c C 0.151 174.388 174.090 0.245 0.000 1.275 182 c CA -0.371 56.137 56.329 0.298 0.000 1.704 182 c CB -0.461 42.165 42.510 0.193 0.000 2.326 182 c HN 0.844 nan 8.230 nan 0.000 0.517 183 A N 4.730 127.732 122.820 0.303 0.000 2.455 183 A HA 0.997 5.340 4.320 0.039 0.000 0.300 183 A C -0.146 177.573 177.584 0.224 0.000 1.040 183 A CA 0.340 52.486 52.037 0.182 0.000 0.697 183 A CB 1.340 20.317 19.000 -0.040 0.000 1.265 183 A HN 2.036 nan 8.150 nan 0.000 0.407 184 G N 0.020 108.895 108.800 0.125 0.000 2.336 184 G HA2 0.451 4.435 3.960 0.039 0.000 0.286 184 G HA3 0.451 4.435 3.960 0.039 0.000 0.286 184 G C -0.676 174.266 174.900 0.070 0.000 1.269 184 G CA 0.038 45.208 45.100 0.118 0.000 0.873 184 G HN 0.591 nan 8.290 nan 0.000 0.494 185 I N 0.221 120.827 120.570 0.061 0.000 5.247 185 I HA 0.455 4.648 4.170 0.039 0.000 0.240 185 I C 1.892 178.029 176.117 0.034 0.000 0.809 185 I CA 0.979 62.303 61.300 0.041 0.000 2.363 185 I CB -0.463 37.559 38.000 0.036 0.000 1.461 185 I HN 0.752 nan 8.210 nan 0.000 0.496 186 G N -1.338 107.475 108.800 0.021 0.000 2.532 186 G HA2 0.458 4.441 3.960 0.039 0.000 0.291 186 G HA3 0.458 4.441 3.960 0.039 0.000 0.291 186 G C 0.657 175.575 174.900 0.029 0.000 1.349 186 G CA 0.207 45.324 45.100 0.028 0.000 1.038 186 G HN 0.873 nan 8.290 nan 0.000 0.518 187 G N -1.486 107.333 108.800 0.032 0.000 2.279 187 G HA2 -0.198 3.785 3.960 0.039 0.000 0.223 187 G HA3 -0.198 3.785 3.960 0.039 0.000 0.223 187 G C 0.340 175.262 174.900 0.036 0.000 1.015 187 G CA 0.582 45.700 45.100 0.030 0.000 0.621 187 G HN 0.758 nan 8.290 nan 0.000 0.506 188 K N 0.478 120.903 120.400 0.043 0.000 2.427 188 K HA 0.651 4.995 4.320 0.039 0.000 0.252 188 K C -1.674 174.966 176.600 0.067 0.000 0.931 188 K CA -0.760 55.557 56.287 0.051 0.000 0.793 188 K CB 2.469 34.996 32.500 0.046 0.000 1.211 188 K HN 0.152 nan 8.250 nan 0.000 0.426 189 D N 0.484 120.929 120.400 0.075 0.000 2.728 189 D HA 0.091 4.754 4.640 0.039 0.000 0.249 189 D C -1.039 175.320 176.300 0.098 0.000 1.225 189 D CA -0.287 53.773 54.000 0.100 0.000 0.748 189 D CB 1.538 42.389 40.800 0.085 0.000 1.326 189 D HN 0.511 nan 8.370 nan 0.000 0.426 190 T N -1.320 113.312 114.554 0.131 0.000 2.754 190 T HA 0.629 5.002 4.350 0.039 0.000 0.286 190 T C 0.487 175.214 174.700 0.046 0.000 0.997 190 T CA -0.392 61.766 62.100 0.097 0.000 0.982 190 T CB 1.190 70.139 68.868 0.135 0.000 1.027 190 T HN 0.560 nan 8.240 nan 0.000 0.529 191 c N -0.257 118.358 118.600 0.026 0.000 3.276 191 c HA 0.493 5.086 4.570 0.039 0.000 0.370 191 c C -1.052 173.041 174.090 0.004 0.000 1.624 191 c CA -0.963 55.371 56.329 0.008 0.000 1.179 191 c CB 1.252 43.766 42.510 0.007 0.000 1.909 191 c HN 1.000 nan 8.230 nan 0.000 0.434 192 K N 1.132 121.532 120.400 -0.000 0.000 2.491 192 K HA 0.329 4.673 4.320 0.039 0.000 0.279 192 K C 1.005 177.619 176.600 0.022 0.000 1.026 192 K CA 1.389 57.679 56.287 0.005 0.000 1.070 192 K CB -0.386 32.116 32.500 0.002 0.000 0.887 192 K HN 1.464 nan 8.250 nan 0.000 0.481 193 G N 3.165 111.986 108.800 0.035 0.000 2.232 193 G HA2 -0.213 3.770 3.960 0.039 0.000 0.226 193 G HA3 -0.213 3.770 3.960 0.039 0.000 0.226 193 G C 0.461 175.396 174.900 0.060 0.000 0.996 193 G CA 0.123 45.253 45.100 0.050 0.000 0.626 193 G HN 0.602 nan 8.290 nan 0.000 0.509 194 D N 0.978 121.408 120.400 0.050 0.000 2.354 194 D HA 0.230 4.893 4.640 0.039 0.000 0.209 194 D C 1.358 177.690 176.300 0.054 0.000 1.015 194 D CA 0.609 54.645 54.000 0.060 0.000 0.867 194 D CB 0.236 41.069 40.800 0.056 0.000 0.933 194 D HN 0.350 nan 8.370 nan 0.000 0.520 195 S N -0.605 115.113 115.700 0.031 0.000 2.563 195 S HA 0.307 4.800 4.470 0.039 0.000 0.284 195 S C 1.583 176.150 174.600 -0.055 0.000 1.331 195 S CA 0.828 59.028 58.200 -0.001 0.000 1.047 195 S CB 1.012 64.257 63.200 0.075 0.000 0.859 195 S HN 0.464 nan 8.310 nan 0.000 0.514 196 G N 1.694 110.454 108.800 -0.067 0.000 2.253 196 G HA2 -0.203 3.780 3.960 0.039 0.000 0.251 196 G HA3 -0.203 3.780 3.960 0.039 0.000 0.251 196 G C 0.436 175.392 174.900 0.095 0.000 0.998 196 G CA 0.037 45.117 45.100 -0.034 0.000 0.621 196 G HN 1.130 nan 8.290 nan 0.000 0.524 197 G N 0.915 109.788 108.800 0.122 0.000 2.572 197 G HA2 0.601 4.584 3.960 0.039 0.000 0.261 197 G HA3 0.601 4.584 3.960 0.039 0.000 0.261 197 G C -1.972 173.080 174.900 0.253 0.000 1.197 197 G CA -0.283 44.919 45.100 0.170 0.000 0.870 197 G HN 0.345 nan 8.290 nan 0.000 0.548 198 P HA 0.264 nan 4.420 nan 0.000 0.282 198 P C -0.874 176.573 177.300 0.245 0.000 1.249 198 P CA -0.615 62.667 63.100 0.304 0.000 0.806 198 P CB 1.825 33.580 31.700 0.092 0.000 0.984 199 L N 4.198 125.553 121.223 0.220 0.000 2.276 199 L HA 0.402 4.765 4.340 0.039 0.000 0.286 199 L C -0.785 176.120 176.870 0.057 0.000 1.024 199 L CA -0.425 54.400 54.840 -0.024 0.000 0.826 199 L CB 0.147 41.984 42.059 -0.371 0.000 1.211 199 L HN 0.154 nan 8.230 nan 0.000 0.422 200 I N 5.166 125.754 120.570 0.031 0.000 2.330 200 I HA 0.303 4.497 4.170 0.039 0.000 0.289 200 I C -0.642 175.474 176.117 -0.001 0.000 1.001 200 I CA -0.332 60.981 61.300 0.022 0.000 1.193 200 I CB 0.853 38.854 38.000 0.001 0.000 1.345 200 I HN 0.573 nan 8.210 nan 0.000 0.461 201 c N 6.397 124.993 118.600 -0.006 0.000 2.345 201 c HA 0.542 5.135 4.570 0.039 0.000 0.323 201 c C 0.416 174.499 174.090 -0.010 0.000 1.276 201 c CA -0.709 55.610 56.329 -0.017 0.000 1.543 201 c CB 0.356 42.847 42.510 -0.032 0.000 2.211 201 c HN 0.907 nan 8.230 nan 0.000 0.493 208 Q N 0.212 120.009 119.800 -0.004 0.000 2.309 208 Q HA 0.492 4.856 4.340 0.039 0.000 0.264 208 Q C -1.232 174.809 176.000 0.069 0.000 1.008 208 Q CA -1.192 54.625 55.803 0.023 0.000 0.853 208 Q CB 2.404 31.158 28.738 0.026 0.000 1.314 208 Q HN 0.066 nan 8.270 nan 0.000 0.448 209 F N 3.067 122.950 119.950 -0.113 0.000 2.468 209 F HA 0.067 4.584 4.527 -0.016 0.000 0.356 209 F C 0.434 176.225 175.800 -0.015 0.000 1.167 209 F CA 0.285 58.222 58.000 -0.104 0.000 1.135 209 F CB 0.286 39.219 39.000 -0.112 0.000 1.197 209 F HN 0.535 nan 8.300 nan 0.000 0.569 210 Q N 3.887 123.714 119.800 0.044 0.000 2.391 210 Q HA 0.293 4.657 4.340 0.039 0.000 0.243 210 Q C 0.794 176.732 176.000 -0.103 0.000 0.874 210 Q CA 0.511 56.270 55.803 -0.074 0.000 0.950 210 Q CB 1.226 29.950 28.738 -0.024 0.000 1.103 210 Q HN 0.698 nan 8.270 nan 0.000 0.544 211 G N 0.512 109.301 108.800 -0.018 0.000 2.659 211 G HA2 0.662 4.645 3.960 0.039 0.000 0.296 211 G HA3 0.662 4.645 3.960 0.039 0.000 0.296 211 G C -1.270 173.798 174.900 0.281 0.000 1.369 211 G CA -0.545 44.617 45.100 0.103 0.000 0.937 211 G HN 0.002 nan 8.290 nan 0.000 0.485 212 I N 1.400 122.140 120.570 0.283 0.000 2.389 212 I HA 0.235 4.428 4.170 0.039 0.000 0.288 212 I C -0.282 175.997 176.117 0.269 0.000 0.999 212 I CA -0.828 60.657 61.300 0.308 0.000 1.129 212 I CB 1.981 40.083 38.000 0.170 0.000 1.288 212 I HN 0.338 nan 8.210 nan 0.000 0.444 213 L N 5.994 127.375 121.223 0.265 0.000 2.513 213 L HA 0.047 4.411 4.340 0.039 0.000 0.272 213 L C 0.937 177.748 176.870 -0.099 0.000 1.187 213 L CA 1.089 55.873 54.840 -0.093 0.000 0.895 213 L CB 1.033 43.055 42.059 -0.062 0.000 1.147 213 L HN 0.755 nan 8.230 nan 0.000 0.483 214 S N 3.864 119.458 115.700 -0.176 0.000 2.738 214 S HA 0.404 4.897 4.470 0.039 0.000 0.216 214 S C 0.186 174.712 174.600 -0.123 0.000 0.968 214 S CA 0.475 58.643 58.200 -0.053 0.000 0.879 214 S CB 0.158 63.348 63.200 -0.016 0.000 0.837 214 S HN 0.743 nan 8.310 nan 0.000 0.622 215 V N -1.770 118.013 119.914 -0.218 0.000 3.159 215 V HA 0.986 5.129 4.120 0.039 0.000 0.308 215 V C -0.142 175.766 176.094 -0.311 0.000 1.190 215 V CA -0.117 62.033 62.300 -0.251 0.000 1.037 215 V CB 1.131 32.831 31.823 -0.205 0.000 1.060 215 V HN 0.654 nan 8.190 nan 0.000 0.437 216 G N -0.407 108.214 108.800 -0.299 0.000 2.554 216 G HA2 0.701 4.684 3.960 0.039 0.000 0.306 216 G HA3 0.701 4.684 3.960 0.039 0.000 0.306 216 G C -0.289 174.505 174.900 -0.178 0.000 1.320 216 G CA -0.236 44.704 45.100 -0.266 0.000 0.800 216 G HN 1.500 nan 8.290 nan 0.000 0.481 217 G N -0.753 108.084 108.800 0.061 0.000 2.503 217 G HA2 0.435 4.418 3.960 0.039 0.000 0.257 217 G HA3 0.435 4.418 3.960 0.039 0.000 0.257 217 G C -0.623 174.314 174.900 0.062 0.000 1.214 217 G CA -0.198 44.997 45.100 0.157 0.000 0.839 217 G HN 0.565 nan 8.290 nan 0.000 0.559 218 N N 0.882 119.614 118.700 0.054 0.000 2.461 218 N HA 0.444 5.207 4.740 0.039 0.000 0.284 218 N C -2.282 173.248 175.510 0.034 0.000 1.049 218 N CA -1.404 51.663 53.050 0.029 0.000 0.889 218 N CB 2.029 40.522 38.487 0.010 0.000 1.365 218 N HN 0.271 nan 8.380 nan 0.000 0.499 219 P HA 0.136 nan 4.420 nan 0.000 0.270 219 P C -0.370 176.951 177.300 0.035 0.000 1.223 219 P CA -0.273 62.842 63.100 0.025 0.000 0.785 219 P CB 0.528 32.240 31.700 0.020 0.000 0.923 220 c N 3.226 121.844 118.600 0.029 0.000 2.428 220 c HA 0.366 4.959 4.570 0.039 0.000 0.362 220 c C 0.182 174.297 174.090 0.042 0.000 1.114 220 c CA 0.119 56.471 56.329 0.038 0.000 1.473 220 c CB -2.112 40.415 42.510 0.028 0.000 2.003 220 c HN 0.440 nan 8.230 nan 0.000 0.526 221 Q N 1.669 121.495 119.800 0.043 0.000 2.889 221 Q HA 0.215 4.578 4.340 0.039 0.000 0.262 221 Q C -3.021 172.991 176.000 0.020 0.000 0.966 221 Q CA -1.227 54.593 55.803 0.028 0.000 0.858 221 Q CB 0.551 29.305 28.738 0.026 0.000 1.845 221 Q HN 0.169 nan 8.270 nan 0.000 0.464 222 P HA 0.149 nan 4.420 nan 0.000 0.265 222 P C -0.324 176.964 177.300 -0.019 0.000 1.193 222 P CA 0.425 63.525 63.100 -0.001 0.000 0.765 222 P CB 0.376 32.074 31.700 -0.005 0.000 0.823 223 R N 0.590 121.076 120.500 -0.023 0.000 3.758 223 R HA -0.209 4.155 4.340 0.039 0.000 0.299 223 R C -0.425 175.807 176.300 -0.112 0.000 1.182 223 R CA 0.974 57.038 56.100 -0.059 0.000 0.809 223 R CB -1.597 28.661 30.300 -0.069 0.000 1.249 223 R HN 0.571 nan 8.270 nan 0.000 0.497 224 K N 0.067 120.433 120.400 -0.057 0.000 2.753 224 K HA 0.271 4.614 4.320 0.039 0.000 0.185 224 K C -2.525 174.155 176.600 0.133 0.000 1.071 224 K CA -1.550 54.705 56.287 -0.053 0.000 0.999 224 K CB 1.964 34.472 32.500 0.013 0.000 1.244 224 K HN -0.075 nan 8.250 nan 0.000 0.594 225 P HA 0.088 nan 4.420 nan 0.000 0.279 225 P C 0.250 177.716 177.300 0.278 0.000 1.282 225 P CA -0.421 62.803 63.100 0.207 0.000 0.788 225 P CB 0.603 32.407 31.700 0.173 0.000 1.139 226 G N -0.497 108.447 108.800 0.240 0.000 2.448 226 G HA2 0.574 4.557 3.960 0.039 0.000 0.285 226 G HA3 0.574 4.557 3.960 0.039 0.000 0.285 226 G C -0.822 174.102 174.900 0.040 0.000 1.176 226 G CA -0.637 44.493 45.100 0.050 0.000 0.852 226 G HN 0.352 nan 8.290 nan 0.000 0.530 227 I N 0.839 121.265 120.570 -0.239 0.000 2.362 227 I HA 0.284 4.478 4.170 0.039 0.000 0.289 227 I C -1.191 174.774 176.117 -0.252 0.000 0.994 227 I CA -0.585 60.670 61.300 -0.074 0.000 1.158 227 I CB 1.492 39.445 38.000 -0.078 0.000 1.315 227 I HN 0.332 nan 8.210 nan 0.000 0.451 228 Y N 3.478 123.843 120.300 0.109 0.000 2.350 228 Y HA 0.316 4.890 4.550 0.041 0.000 0.338 228 Y C 0.641 176.597 175.900 0.093 0.000 0.961 228 Y CA -0.887 57.269 58.100 0.093 0.000 1.100 228 Y CB 1.871 40.387 38.460 0.094 0.000 1.179 228 Y HN 0.424 nan 8.280 nan 0.000 0.454 229 T N 3.465 118.123 114.554 0.175 0.000 2.934 229 T HA -0.014 4.359 4.350 0.039 0.000 0.306 229 T C 0.161 174.936 174.700 0.125 0.000 1.042 229 T CA -0.206 61.962 62.100 0.114 0.000 1.145 229 T CB 0.170 69.023 68.868 -0.026 0.000 0.982 229 T HN 0.422 nan 8.240 nan 0.000 0.544 230 K N 3.871 124.384 120.400 0.188 0.000 2.219 230 K HA 0.231 4.574 4.320 0.039 0.000 0.280 230 K C 1.089 177.816 176.600 0.211 0.000 1.104 230 K CA -0.392 56.002 56.287 0.179 0.000 0.925 230 K CB -0.011 32.596 32.500 0.178 0.000 1.261 230 K HN 0.388 nan 8.250 nan 0.000 0.445 231 V N 5.094 125.023 119.914 0.026 0.000 2.324 231 V HA -0.294 3.849 4.120 0.039 0.000 0.250 231 V C 1.786 177.933 176.094 0.088 0.000 1.060 231 V CA 1.836 64.091 62.300 -0.074 0.000 1.042 231 V CB -0.787 30.694 31.823 -0.569 0.000 0.650 231 V HN 0.813 nan 8.190 nan 0.000 0.450 232 F N 1.794 121.722 119.950 -0.036 0.000 2.115 232 F HA -0.264 4.276 4.527 0.021 0.000 0.300 232 F C 2.045 177.850 175.800 0.008 0.000 1.092 232 F CA 2.220 60.209 58.000 -0.017 0.000 1.245 232 F CB -0.394 38.588 39.000 -0.030 0.000 0.995 232 F HN 0.235 nan 8.300 nan 0.000 0.481 233 D N -1.275 119.159 120.400 0.056 0.000 2.264 233 D HA -0.174 4.489 4.640 0.039 0.000 0.208 233 D C 1.352 177.442 176.300 -0.351 0.000 0.966 233 D CA 1.240 55.139 54.000 -0.168 0.000 0.864 233 D CB -0.358 40.364 40.800 -0.129 0.000 0.933 233 D HN 0.432 nan 8.370 nan 0.000 0.499 234 Y N -0.157 120.089 120.300 -0.090 0.000 2.485 234 Y HA 0.115 4.685 4.550 0.033 0.000 0.260 234 Y C 2.108 178.029 175.900 0.033 0.000 1.173 234 Y CA 0.089 58.203 58.100 0.024 0.000 1.252 234 Y CB 0.071 38.594 38.460 0.105 0.000 1.123 234 Y HN -0.150 nan 8.280 nan 0.000 0.524 235 T N -0.245 114.278 114.554 -0.050 0.000 2.635 235 T HA -0.213 4.160 4.350 0.039 0.000 0.267 235 T C 1.323 175.981 174.700 -0.069 0.000 1.040 235 T CA 2.039 64.078 62.100 -0.102 0.000 1.156 235 T CB -0.188 68.518 68.868 -0.271 0.000 0.863 235 T HN 0.325 nan 8.240 nan 0.000 0.430 236 D N -0.345 120.003 120.400 -0.087 0.000 2.117 236 D HA -0.078 4.585 4.640 0.039 0.000 0.197 236 D C 1.624 177.928 176.300 0.007 0.000 0.987 236 D CA 0.744 54.707 54.000 -0.062 0.000 0.829 236 D CB -0.404 40.355 40.800 -0.069 0.000 0.961 236 D HN 0.517 nan 8.370 nan 0.000 0.460 237 W N 1.642 122.876 121.300 -0.111 0.000 2.354 237 W HA -0.114 4.566 4.660 0.033 0.000 0.315 237 W C 2.119 178.574 176.519 -0.107 0.000 1.206 237 W CA 1.160 58.461 57.345 -0.073 0.000 1.290 237 W CB -0.555 28.918 29.460 0.023 0.000 1.152 237 W HN -0.130 nan 8.180 nan 0.000 0.489 238 I N 0.565 121.085 120.570 -0.083 0.000 2.163 238 I HA -0.397 3.796 4.170 0.039 0.000 0.243 238 I C 2.592 178.442 176.117 -0.444 0.000 1.085 238 I CA 1.912 62.989 61.300 -0.371 0.000 1.347 238 I CB -0.855 37.076 38.000 -0.115 0.000 1.044 238 I HN 0.111 nan 8.210 nan 0.000 0.408 239 Q N -0.313 119.320 119.800 -0.278 0.000 2.119 239 Q HA -0.189 4.174 4.340 0.039 0.000 0.201 239 Q C 2.411 178.231 176.000 -0.299 0.000 0.972 239 Q CA 1.718 57.358 55.803 -0.272 0.000 0.847 239 Q CB -0.200 28.433 28.738 -0.176 0.000 0.903 239 Q HN 0.430 nan 8.270 nan 0.000 0.433 240 S N 0.388 115.919 115.700 -0.282 0.000 2.368 240 S HA -0.118 4.375 4.470 0.039 0.000 0.225 240 S C 1.928 176.308 174.600 -0.368 0.000 1.030 240 S CA 0.701 58.746 58.200 -0.259 0.000 0.999 240 S CB -0.032 63.057 63.200 -0.185 0.000 0.844 240 S HN 0.233 nan 8.310 nan 0.000 0.459 241 I N 1.725 121.945 120.570 -0.584 0.000 2.142 241 I HA -0.130 4.063 4.170 0.039 0.000 0.240 241 I C 2.247 177.980 176.117 -0.641 0.000 1.078 241 I CA 1.447 62.299 61.300 -0.748 0.000 1.343 241 I CB -1.159 36.113 38.000 -1.212 0.000 1.046 241 I HN 0.380 nan 8.210 nan 0.000 0.405 242 I N 0.256 120.373 120.570 -0.754 0.000 2.439 242 I HA -0.177 4.016 4.170 0.039 0.000 0.251 242 I C 2.204 178.096 176.117 -0.375 0.000 1.139 242 I CA 0.861 61.683 61.300 -0.797 0.000 1.438 242 I CB -0.274 37.052 38.000 -1.123 0.000 1.085 242 I HN 0.088 nan 8.210 nan 0.000 0.427 243 S N 0.411 115.927 115.700 -0.307 0.000 2.561 243 S HA 0.126 4.620 4.470 0.039 0.000 0.225 243 S C 1.314 175.839 174.600 -0.125 0.000 0.977 243 S CA 0.784 58.876 58.200 -0.180 0.000 0.926 243 S CB 0.178 63.280 63.200 -0.162 0.000 0.769 243 S HN 0.690 nan 8.310 nan 0.000 0.533 244 G N 2.899 111.613 108.800 -0.142 0.000 2.270 244 G HA2 -0.106 3.878 3.960 0.039 0.000 0.224 244 G HA3 -0.106 3.878 3.960 0.039 0.000 0.224 244 G C -1.830 173.028 174.900 -0.070 0.000 1.079 244 G CA -0.415 44.639 45.100 -0.077 0.000 0.807 244 G HN 0.487 nan 8.290 nan 0.000 0.492 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.045 63.100 -0.091 0.000 0.800 245 P CB 0.000 31.661 31.700 -0.065 0.000 0.726