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 1dqq_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPS LVKPSQTLSL TcSVTGDSVT SDYWSWIRKF PGNKLEYMGY DATA SEQUENCE ISYSGSTYYH PSLKSRISIT RDTSKNQYYL QLNSVTTEDT ATYYcASWGG DATA SEQUENCE DVWGAGTTVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT VTSSXTWPXS DATA SEQUENCE QSITXcNVAH PASSTKVDKK I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.653 176.600 0.089 0.000 1.382 1 E CA 0.000 56.440 56.400 0.067 0.000 0.976 1 E CB 0.000 29.730 29.700 0.051 0.000 0.812 2 V N 3.820 123.793 119.914 0.098 0.000 2.971 2 V HA 0.400 4.561 4.120 0.068 0.000 0.281 2 V C -1.977 174.175 176.094 0.097 0.000 1.470 2 V CA -0.317 62.052 62.300 0.114 0.000 0.966 2 V CB 2.101 34.053 31.823 0.215 0.000 1.156 2 V HN 0.634 nan 8.190 nan 0.000 0.441 3 Q N 5.219 125.052 119.800 0.056 0.000 2.365 3 Q HA 0.750 5.130 4.340 0.068 0.000 0.269 3 Q C -1.484 174.520 176.000 0.006 0.000 1.061 3 Q CA -0.722 55.108 55.803 0.045 0.000 0.816 3 Q CB 2.995 31.751 28.738 0.031 0.000 1.325 3 Q HN 0.700 nan 8.270 nan 0.000 0.446 4 L N 1.641 122.876 121.223 0.021 0.000 2.354 4 L HA 0.615 4.996 4.340 0.068 0.000 0.269 4 L C -0.788 176.075 176.870 -0.012 0.000 1.005 4 L CA -0.906 53.915 54.840 -0.032 0.000 0.819 4 L CB 2.068 44.120 42.059 -0.012 0.000 1.311 4 L HN 0.516 nan 8.230 nan 0.000 0.423 5 Q N 1.686 121.452 119.800 -0.056 0.000 2.280 5 Q HA 0.355 4.735 4.340 0.068 0.000 0.259 5 Q C -1.626 174.358 176.000 -0.027 0.000 0.964 5 Q CA -0.503 55.290 55.803 -0.016 0.000 0.844 5 Q CB 2.005 30.736 28.738 -0.011 0.000 1.334 5 Q HN 0.495 nan 8.270 nan 0.000 0.423 6 E N 1.036 121.256 120.200 0.034 0.000 2.277 6 E HA 0.744 5.135 4.350 0.068 0.000 0.274 6 E C -0.886 175.752 176.600 0.064 0.000 1.022 6 E CA -0.329 56.124 56.400 0.090 0.000 0.853 6 E CB 1.558 31.373 29.700 0.192 0.000 1.086 6 E HN 0.572 nan 8.360 nan 0.000 0.397 7 S N 0.375 116.113 115.700 0.064 0.000 2.537 7 S HA 0.916 5.427 4.470 0.068 0.000 0.270 7 S C -0.254 174.352 174.600 0.010 0.000 1.142 7 S CA -0.411 57.806 58.200 0.029 0.000 0.870 7 S CB 1.906 65.118 63.200 0.021 0.000 1.112 7 S HN 0.905 nan 8.310 nan 0.000 0.466 8 G N 0.950 109.740 108.800 -0.017 0.000 2.350 8 G HA2 0.462 4.463 3.960 0.068 0.000 0.305 8 G HA3 0.462 4.463 3.960 0.068 0.000 0.305 8 G C -3.518 171.347 174.900 -0.059 0.000 1.479 8 G CA -0.827 44.244 45.100 -0.047 0.000 0.949 8 G HN 0.746 nan 8.290 nan 0.000 0.651 9 P HA 0.200 nan 4.420 nan 0.000 0.266 9 P C 0.979 178.239 177.300 -0.066 0.000 1.193 9 P CA 0.437 63.502 63.100 -0.058 0.000 0.770 9 P CB 0.851 32.517 31.700 -0.056 0.000 0.836 10 S N 1.190 116.863 115.700 -0.046 0.000 2.524 10 S HA 0.177 4.688 4.470 0.068 0.000 0.215 10 S C 0.248 174.838 174.600 -0.016 0.000 0.986 10 S CA -0.155 58.023 58.200 -0.038 0.000 0.911 10 S CB -0.113 63.065 63.200 -0.037 0.000 0.805 10 S HN 0.306 nan 8.310 nan 0.000 0.501 11 L N 2.009 123.228 121.223 -0.007 0.000 2.372 11 L HA 0.718 5.099 4.340 0.068 0.000 0.274 11 L C -1.448 175.443 176.870 0.035 0.000 0.988 11 L CA -0.666 54.198 54.840 0.040 0.000 0.833 11 L CB 1.942 44.037 42.059 0.061 0.000 1.236 11 L HN 0.039 nan 8.230 nan 0.000 0.410 12 V N 4.877 124.816 119.914 0.043 0.000 2.588 12 V HA 0.518 4.679 4.120 0.068 0.000 0.304 12 V C -0.113 176.006 176.094 0.041 0.000 1.042 12 V CA -0.918 61.392 62.300 0.017 0.000 0.877 12 V CB 1.939 33.748 31.823 -0.024 0.000 0.996 12 V HN 0.668 nan 8.190 nan 0.000 0.425 13 K N 4.409 124.825 120.400 0.028 0.000 2.098 13 K HA 0.360 4.721 4.320 0.068 0.000 0.257 13 K C -1.873 174.732 176.600 0.008 0.000 0.999 13 K CA -1.566 54.736 56.287 0.024 0.000 0.924 13 K CB 1.037 33.545 32.500 0.014 0.000 1.028 13 K HN 0.296 nan 8.250 nan 0.000 0.466 14 P HA -0.165 nan 4.420 nan 0.000 0.225 14 P C 0.713 178.009 177.300 -0.008 0.000 1.148 14 P CA 1.116 64.216 63.100 -0.001 0.000 0.779 14 P CB 0.204 31.901 31.700 -0.005 0.000 0.780 15 S N -3.033 112.662 115.700 -0.010 0.000 2.558 15 S HA 0.068 4.579 4.470 0.068 0.000 0.217 15 S C 0.854 175.444 174.600 -0.016 0.000 0.975 15 S CA -0.028 58.164 58.200 -0.013 0.000 0.912 15 S CB -0.486 62.706 63.200 -0.013 0.000 0.776 15 S HN 0.171 nan 8.310 nan 0.000 0.526 16 Q N 1.207 120.997 119.800 -0.017 0.000 2.252 16 Q HA 0.556 4.936 4.340 0.068 0.000 0.256 16 Q C -0.618 175.361 176.000 -0.035 0.000 1.020 16 Q CA -0.794 54.994 55.803 -0.025 0.000 0.913 16 Q CB 1.508 30.232 28.738 -0.025 0.000 1.286 16 Q HN 0.420 nan 8.270 nan 0.000 0.480 17 T N -1.737 112.789 114.554 -0.048 0.000 2.855 17 T HA 0.593 4.984 4.350 0.068 0.000 0.281 17 T C -0.554 174.094 174.700 -0.086 0.000 1.007 17 T CA -0.879 61.183 62.100 -0.062 0.000 1.009 17 T CB 0.764 69.594 68.868 -0.064 0.000 0.983 17 T HN 0.522 nan 8.240 nan 0.000 0.455 18 L N 2.037 123.192 121.223 -0.113 0.000 2.326 18 L HA 0.681 5.062 4.340 0.068 0.000 0.278 18 L C -0.590 176.159 176.870 -0.201 0.000 1.092 18 L CA -0.190 54.549 54.840 -0.169 0.000 0.810 18 L CB 1.266 43.194 42.059 -0.218 0.000 1.153 18 L HN 0.835 nan 8.230 nan 0.000 0.439 19 S N 5.498 121.072 115.700 -0.211 0.000 2.619 19 S HA 0.650 5.160 4.470 0.068 0.000 0.280 19 S C -0.906 173.560 174.600 -0.223 0.000 1.150 19 S CA -0.530 57.549 58.200 -0.201 0.000 0.978 19 S CB 1.586 64.704 63.200 -0.137 0.000 1.041 19 S HN 0.516 nan 8.310 nan 0.000 0.485 20 L N 2.059 123.113 121.223 -0.282 0.000 2.370 20 L HA 0.680 5.061 4.340 0.068 0.000 0.266 20 L C -0.450 176.410 176.870 -0.017 0.000 1.002 20 L CA -0.609 54.081 54.840 -0.251 0.000 0.818 20 L CB 2.604 44.334 42.059 -0.548 0.000 1.325 20 L HN 0.503 nan 8.230 nan 0.000 0.418 21 T N 0.392 115.027 114.554 0.135 0.000 2.841 21 T HA 0.312 4.702 4.350 0.068 0.000 0.283 21 T C -1.147 173.609 174.700 0.092 0.000 1.000 21 T CA -0.346 61.870 62.100 0.194 0.000 0.977 21 T CB 1.684 70.681 68.868 0.214 0.000 0.979 21 T HN 0.577 nan 8.240 nan 0.000 0.446 22 c N 3.318 121.787 118.600 -0.220 0.000 2.301 22 c HA 0.661 5.272 4.570 0.068 0.000 0.323 22 c C 0.174 173.992 174.090 -0.453 0.000 1.265 22 c CA -0.456 55.584 56.329 -0.482 0.000 1.503 22 c CB -0.624 41.134 42.510 -1.254 0.000 2.195 22 c HN 0.886 nan 8.230 nan 0.000 0.477 23 S N 4.303 119.845 115.700 -0.262 0.000 2.452 23 S HA 0.446 4.956 4.470 0.068 0.000 0.284 23 S C -0.253 174.216 174.600 -0.218 0.000 1.171 23 S CA -0.421 57.657 58.200 -0.203 0.000 1.064 23 S CB 1.093 64.229 63.200 -0.107 0.000 0.967 23 S HN 0.663 nan 8.310 nan 0.000 0.484 24 V N 4.460 124.221 119.914 -0.255 0.000 2.383 24 V HA 0.531 4.692 4.120 0.068 0.000 0.275 24 V C 0.466 176.467 176.094 -0.154 0.000 1.036 24 V CA -0.597 61.532 62.300 -0.286 0.000 0.889 24 V CB 1.111 32.632 31.823 -0.503 0.000 0.985 24 V HN 0.980 nan 8.190 nan 0.000 0.459 25 T N 1.362 115.859 114.554 -0.095 0.000 2.861 25 T HA 0.829 5.220 4.350 0.068 0.000 0.287 25 T C 0.486 175.183 174.700 -0.006 0.000 1.003 25 T CA 0.228 62.303 62.100 -0.041 0.000 0.977 25 T CB 1.948 70.800 68.868 -0.026 0.000 0.996 25 T HN 1.352 nan 8.240 nan 0.000 0.448 26 G N 2.929 111.734 108.800 0.008 0.000 2.472 26 G HA2 -0.090 3.911 3.960 0.068 0.000 0.217 26 G HA3 -0.090 3.911 3.960 0.068 0.000 0.217 26 G C -0.500 174.425 174.900 0.042 0.000 2.125 26 G CA 0.128 45.247 45.100 0.031 0.000 1.637 26 G HN 0.935 nan 8.290 nan 0.000 0.548 27 D N 0.670 121.112 120.400 0.070 0.000 2.440 27 D HA 0.660 5.340 4.640 0.068 0.000 0.258 27 D C 0.511 176.862 176.300 0.084 0.000 1.092 27 D CA 0.491 54.545 54.000 0.089 0.000 1.016 27 D CB 1.731 42.613 40.800 0.136 0.000 1.141 27 D HN 0.380 nan 8.370 nan 0.000 0.552 28 S N -0.302 115.455 115.700 0.095 0.000 2.592 28 S HA 0.067 4.578 4.470 0.068 0.000 0.271 28 S C 1.170 175.861 174.600 0.151 0.000 1.326 28 S CA -0.502 57.747 58.200 0.081 0.000 1.024 28 S CB 1.048 64.290 63.200 0.071 0.000 0.921 28 S HN 0.284 nan 8.310 nan 0.000 0.527 29 V N 3.694 123.645 119.914 0.062 0.000 2.913 29 V HA -0.025 4.136 4.120 0.068 0.000 0.260 29 V C 2.009 178.301 176.094 0.330 0.000 1.098 29 V CA 2.273 64.615 62.300 0.070 0.000 1.121 29 V CB -0.914 30.836 31.823 -0.121 0.000 0.714 29 V HN 1.073 nan 8.190 nan 0.000 0.487 30 T N -2.717 111.951 114.554 0.190 0.000 3.188 30 T HA 0.053 4.444 4.350 0.068 0.000 0.250 30 T C 1.358 176.145 174.700 0.146 0.000 1.077 30 T CA 0.664 62.852 62.100 0.148 0.000 0.967 30 T CB -0.068 68.851 68.868 0.086 0.000 1.006 30 T HN 0.627 nan 8.240 nan 0.000 0.552 31 S N -0.654 115.152 115.700 0.177 0.000 2.540 31 S HA 0.340 4.851 4.470 0.068 0.000 0.218 31 S C -0.119 174.448 174.600 -0.054 0.000 0.977 31 S CA -0.494 57.749 58.200 0.072 0.000 0.918 31 S CB 0.082 63.345 63.200 0.105 0.000 0.806 31 S HN 0.470 nan 8.310 nan 0.000 0.496 32 D N -0.854 119.447 120.400 -0.165 0.000 2.738 32 D HA 0.334 5.015 4.640 0.068 0.000 0.308 32 D C -1.989 173.725 176.300 -0.976 0.000 1.311 32 D CA -0.623 53.029 54.000 -0.579 0.000 0.799 32 D CB 0.526 40.824 40.800 -0.836 0.000 1.332 32 D HN 0.054 nan 8.370 nan 0.000 0.441 33 Y N -0.058 119.533 120.300 -1.183 0.000 2.334 33 Y HA 0.589 5.180 4.550 0.067 0.000 0.328 33 Y C -0.211 174.960 175.900 -1.216 0.000 1.130 33 Y CA -0.286 57.114 58.100 -1.167 0.000 1.163 33 Y CB 1.038 38.393 38.460 -1.842 0.000 1.207 33 Y HN 0.143 nan 8.280 nan 0.000 0.471 34 W N 1.009 122.179 121.300 -0.216 0.000 2.819 34 W HA 0.681 5.380 4.660 0.066 0.000 0.337 34 W C -0.588 175.812 176.519 -0.198 0.000 1.077 34 W CA -0.847 56.278 57.345 -0.367 0.000 1.226 34 W CB 1.842 30.663 29.460 -1.064 0.000 1.419 34 W HN 0.496 nan 8.180 nan 0.000 0.502 35 S N 0.353 116.100 115.700 0.079 0.000 2.715 35 S HA 0.750 5.261 4.470 0.068 0.000 0.307 35 S C -1.681 172.873 174.600 -0.077 0.000 1.119 35 S CA -0.895 57.347 58.200 0.070 0.000 0.937 35 S CB 1.609 64.726 63.200 -0.139 0.000 1.150 35 S HN 0.516 nan 8.310 nan 0.000 0.521 36 W N 0.560 121.931 121.300 0.119 0.000 2.600 36 W HA 0.676 5.373 4.660 0.062 0.000 0.325 36 W C -0.909 175.604 176.519 -0.010 0.000 1.034 36 W CA -0.655 56.772 57.345 0.137 0.000 1.226 36 W CB 1.700 31.300 29.460 0.234 0.000 1.379 36 W HN 0.476 nan 8.180 nan 0.000 0.466 37 I N 4.318 125.063 120.570 0.291 0.000 2.689 37 I HA 0.561 4.772 4.170 0.068 0.000 0.299 37 I C -0.202 176.085 176.117 0.282 0.000 1.059 37 I CA -1.392 60.028 61.300 0.200 0.000 1.055 37 I CB 1.964 40.071 38.000 0.179 0.000 1.243 37 I HN 0.513 nan 8.210 nan 0.000 0.425 38 R N 3.006 123.530 120.500 0.040 0.000 2.725 38 R HA 0.652 5.033 4.340 0.068 0.000 0.277 38 R C -1.472 174.651 176.300 -0.294 0.000 0.987 38 R CA -0.976 54.927 56.100 -0.329 0.000 0.901 38 R CB 2.832 32.586 30.300 -0.909 0.000 1.207 38 R HN 0.618 nan 8.270 nan 0.000 0.463 39 K N 3.139 123.381 120.400 -0.264 0.000 2.450 39 K HA 0.321 4.682 4.320 0.068 0.000 0.257 39 K C -1.312 175.166 176.600 -0.202 0.000 0.953 39 K CA -0.573 55.645 56.287 -0.115 0.000 0.844 39 K CB 0.849 33.447 32.500 0.163 0.000 1.103 39 K HN 0.385 nan 8.250 nan 0.000 0.429 40 F N 3.474 123.433 119.950 0.015 0.000 2.362 40 F HA 0.390 4.950 4.527 0.055 0.000 0.311 40 F C -1.616 174.204 175.800 0.034 0.000 1.161 40 F CA -2.209 55.797 58.000 0.009 0.000 1.085 40 F CB -0.046 38.960 39.000 0.011 0.000 1.311 40 F HN 0.456 nan 8.300 nan 0.000 0.524 41 P HA 0.199 nan 4.420 nan 0.000 0.270 41 P C 0.216 177.601 177.300 0.142 0.000 1.223 41 P CA 0.773 63.969 63.100 0.160 0.000 0.785 41 P CB 0.475 32.255 31.700 0.132 0.000 0.923 42 G N 1.337 110.200 108.800 0.106 0.000 2.137 42 G HA2 -0.281 3.720 3.960 0.068 0.000 0.237 42 G HA3 -0.281 3.720 3.960 0.068 0.000 0.237 42 G C 0.247 175.203 174.900 0.094 0.000 1.002 42 G CA -0.014 45.139 45.100 0.088 0.000 0.702 42 G HN 0.649 nan 8.290 nan 0.000 0.515 43 N N -0.845 117.916 118.700 0.101 0.000 2.714 43 N HA -0.151 4.630 4.740 0.068 0.000 0.253 43 N C -0.051 175.528 175.510 0.114 0.000 1.024 43 N CA 1.912 55.018 53.050 0.093 0.000 0.726 43 N CB -0.574 37.951 38.487 0.063 0.000 0.908 43 N HN 0.835 nan 8.380 nan 0.000 0.542 44 K N 0.878 121.379 120.400 0.169 0.000 2.334 44 K HA 0.414 4.775 4.320 0.068 0.000 0.265 44 K C 0.322 177.060 176.600 0.230 0.000 1.039 44 K CA -0.362 56.055 56.287 0.217 0.000 0.920 44 K CB 1.286 33.956 32.500 0.282 0.000 1.160 44 K HN 0.110 nan 8.250 nan 0.000 0.451 45 L N 2.327 123.651 121.223 0.169 0.000 2.334 45 L HA 0.331 4.712 4.340 0.068 0.000 0.277 45 L C 0.089 177.070 176.870 0.186 0.000 1.075 45 L CA -0.232 54.693 54.840 0.141 0.000 0.804 45 L CB 1.095 43.240 42.059 0.144 0.000 1.174 45 L HN 0.624 nan 8.230 nan 0.000 0.438 46 E N 1.974 122.255 120.200 0.135 0.000 2.256 46 E HA 0.182 4.573 4.350 0.068 0.000 0.268 46 E C -1.769 174.990 176.600 0.266 0.000 0.877 46 E CA -0.730 55.795 56.400 0.208 0.000 0.757 46 E CB 1.637 31.428 29.700 0.153 0.000 1.183 46 E HN 0.469 nan 8.360 nan 0.000 0.418 47 Y N 5.956 126.426 120.300 0.283 0.000 2.595 47 Y HA 0.158 4.749 4.550 0.068 0.000 0.347 47 Y C 1.044 177.181 175.900 0.395 0.000 1.025 47 Y CA -0.134 58.152 58.100 0.310 0.000 1.295 47 Y CB 0.490 39.116 38.460 0.276 0.000 1.147 47 Y HN 0.707 nan 8.280 nan 0.000 0.515 48 M N 3.434 123.274 119.600 0.400 0.000 2.132 48 M HA 0.086 4.606 4.480 0.068 0.000 0.263 48 M C 1.068 177.712 176.300 0.573 0.000 1.065 48 M CA 1.521 57.081 55.300 0.435 0.000 1.122 48 M CB -0.101 32.703 32.600 0.340 0.000 1.365 48 M HN 0.776 nan 8.290 nan 0.000 0.411 49 G N -1.086 108.085 108.800 0.618 0.000 2.320 49 G HA2 0.381 4.382 3.960 0.068 0.000 0.297 49 G HA3 0.381 4.382 3.960 0.068 0.000 0.297 49 G C -2.249 173.045 174.900 0.658 0.000 1.344 49 G CA -0.821 44.672 45.100 0.655 0.000 0.851 49 G HN 0.306 nan 8.290 nan 0.000 0.567 50 Y N -1.409 119.177 120.300 0.476 0.000 2.625 50 Y HA 0.859 5.449 4.550 0.066 0.000 0.338 50 Y C -1.273 174.776 175.900 0.248 0.000 1.123 50 Y CA -1.813 56.509 58.100 0.370 0.000 1.046 50 Y CB 1.770 40.498 38.460 0.446 0.000 1.299 50 Y HN 0.829 nan 8.280 nan 0.000 0.464 51 I N 3.392 124.180 120.570 0.364 0.000 2.466 51 I HA 0.520 4.730 4.170 0.068 0.000 0.289 51 I C -0.205 176.006 176.117 0.158 0.000 1.026 51 I CA -0.582 60.815 61.300 0.161 0.000 1.078 51 I CB 1.637 39.697 38.000 0.101 0.000 1.249 51 I HN 0.984 nan 8.210 nan 0.000 0.429 52 S N 5.403 121.145 115.700 0.070 0.000 2.617 52 S HA 0.038 4.549 4.470 0.068 0.000 0.259 52 S C 1.059 175.331 174.600 -0.548 0.000 1.301 52 S CA 0.095 58.105 58.200 -0.317 0.000 0.984 52 S CB 0.371 63.320 63.200 -0.418 0.000 0.954 52 S HN 0.725 nan 8.310 nan 0.000 0.572 53 Y N -0.378 119.502 120.300 -0.698 0.000 2.483 53 Y HA 0.066 4.657 4.550 0.067 0.000 0.291 53 Y C 1.882 177.650 175.900 -0.220 0.000 1.143 53 Y CA 0.634 58.480 58.100 -0.423 0.000 1.289 53 Y CB -1.137 37.002 38.460 -0.535 0.000 0.983 53 Y HN 0.654 nan 8.280 nan 0.000 0.556 54 S N -1.630 113.396 115.700 -1.123 0.000 2.559 54 S HA 0.536 5.046 4.470 0.068 0.000 0.226 54 S C 1.539 175.938 174.600 -0.335 0.000 1.000 54 S CA 0.058 57.879 58.200 -0.631 0.000 0.948 54 S CB 0.193 62.956 63.200 -0.728 0.000 0.870 54 S HN 0.957 nan 8.310 nan 0.000 0.497 55 G N 0.820 109.445 108.800 -0.291 0.000 2.179 55 G HA2 -0.206 3.795 3.960 0.068 0.000 0.220 55 G HA3 -0.206 3.795 3.960 0.068 0.000 0.220 55 G C 0.057 174.863 174.900 -0.157 0.000 0.990 55 G CA -0.076 44.934 45.100 -0.151 0.000 0.646 55 G HN 0.583 nan 8.290 nan 0.000 0.517 56 S N 1.449 117.023 115.700 -0.209 0.000 2.549 56 S HA 0.579 5.090 4.470 0.068 0.000 0.279 56 S C 0.616 175.027 174.600 -0.316 0.000 1.321 56 S CA 0.610 58.670 58.200 -0.234 0.000 1.054 56 S CB 1.317 64.441 63.200 -0.127 0.000 0.899 56 S HN 1.142 nan 8.310 nan 0.000 0.497 57 T N 0.826 115.027 114.554 -0.588 0.000 2.912 57 T HA 0.725 5.116 4.350 0.068 0.000 0.288 57 T C -1.265 172.593 174.700 -1.403 0.000 1.030 57 T CA -0.661 60.979 62.100 -0.767 0.000 1.020 57 T CB 0.689 69.187 68.868 -0.616 0.000 1.056 57 T HN 0.452 nan 8.240 nan 0.000 0.480 58 Y N 0.243 119.980 120.300 -0.939 0.000 2.433 58 Y HA 0.587 5.177 4.550 0.067 0.000 0.337 58 Y C -1.209 174.368 175.900 -0.538 0.000 1.026 58 Y CA -1.190 56.468 58.100 -0.736 0.000 1.037 58 Y CB 1.848 39.876 38.460 -0.720 0.000 1.245 58 Y HN 0.663 nan 8.280 nan 0.000 0.443 59 Y N 0.069 120.444 120.300 0.124 0.000 2.485 59 Y HA 0.333 4.924 4.550 0.067 0.000 0.345 59 Y C -0.030 176.012 175.900 0.237 0.000 0.998 59 Y CA -1.770 56.446 58.100 0.193 0.000 1.059 59 Y CB 1.045 39.590 38.460 0.142 0.000 1.234 59 Y HN 0.649 nan 8.280 nan 0.000 0.461 60 H N 5.332 124.628 119.070 0.378 0.000 3.004 60 H HA 0.038 4.636 4.556 0.069 0.000 0.316 60 H C -1.452 174.010 175.328 0.223 0.000 1.014 60 H CA -1.152 55.063 56.048 0.279 0.000 1.454 60 H CB 1.113 31.047 29.762 0.286 0.000 1.472 60 H HN 0.376 nan 8.280 nan 0.000 0.571 61 P HA -0.235 nan 4.420 nan 0.000 0.218 61 P C 1.208 178.675 177.300 0.279 0.000 1.146 61 P CA 1.668 64.912 63.100 0.240 0.000 0.813 61 P CB 0.183 31.963 31.700 0.133 0.000 0.778 62 S N -0.361 115.609 115.700 0.449 0.000 2.453 62 S HA -0.034 4.476 4.470 0.068 0.000 0.231 62 S C 1.855 176.542 174.600 0.144 0.000 1.005 62 S CA 0.555 58.899 58.200 0.241 0.000 0.949 62 S CB -1.357 61.939 63.200 0.160 0.000 0.774 62 S HN 0.149 nan 8.310 nan 0.000 0.510 63 L N 1.757 123.082 121.223 0.171 0.000 2.611 63 L HA 0.220 4.601 4.340 0.068 0.000 0.229 63 L C 0.701 177.614 176.870 0.072 0.000 1.137 63 L CA -0.346 54.555 54.840 0.102 0.000 0.901 63 L CB -0.606 41.520 42.059 0.111 0.000 1.098 63 L HN 0.391 nan 8.230 nan 0.000 0.456 64 K N 1.330 121.794 120.400 0.106 0.000 2.392 64 K HA -0.223 4.138 4.320 0.068 0.000 0.259 64 K C 1.070 177.688 176.600 0.030 0.000 1.141 64 K CA 0.870 57.207 56.287 0.083 0.000 1.208 64 K CB -0.174 32.379 32.500 0.088 0.000 0.786 64 K HN 0.292 nan 8.250 nan 0.000 0.498 65 S N 1.885 117.588 115.700 0.005 0.000 3.011 65 S HA -0.294 4.217 4.470 0.068 0.000 0.278 65 S C 0.882 175.445 174.600 -0.062 0.000 1.300 65 S CA 1.432 59.615 58.200 -0.028 0.000 1.248 65 S CB -1.107 62.096 63.200 0.004 0.000 1.517 65 S HN 0.896 nan 8.310 nan 0.000 0.685 66 R N -0.111 120.348 120.500 -0.070 0.000 2.223 66 R HA 0.454 4.835 4.340 0.068 0.000 0.198 66 R C 1.176 177.399 176.300 -0.128 0.000 0.984 66 R CA 0.935 56.994 56.100 -0.069 0.000 1.018 66 R CB 0.180 30.461 30.300 -0.031 0.000 0.945 66 R HN 0.723 nan 8.270 nan 0.000 0.479 67 I N 0.341 120.773 120.570 -0.229 0.000 2.460 67 I HA 0.167 4.377 4.170 0.068 0.000 0.298 67 I C -0.941 174.824 176.117 -0.586 0.000 0.989 67 I CA -0.322 60.762 61.300 -0.360 0.000 1.173 67 I CB 1.834 39.615 38.000 -0.365 0.000 1.338 67 I HN -0.153 nan 8.210 nan 0.000 0.456 68 S N 7.657 123.151 115.700 -0.344 0.000 2.677 68 S HA 0.586 5.096 4.470 0.068 0.000 0.283 68 S C -1.028 173.617 174.600 0.076 0.000 1.159 68 S CA -0.623 57.485 58.200 -0.154 0.000 1.001 68 S CB 0.853 64.023 63.200 -0.050 0.000 1.032 68 S HN 0.500 nan 8.310 nan 0.000 0.487 69 I N 4.671 125.450 120.570 0.349 0.000 2.378 69 I HA 0.485 4.696 4.170 0.068 0.000 0.291 69 I C 0.326 176.664 176.117 0.368 0.000 0.992 69 I CA -0.355 61.211 61.300 0.443 0.000 1.154 69 I CB 2.178 40.553 38.000 0.624 0.000 1.315 69 I HN 0.775 nan 8.210 nan 0.000 0.448 70 T N 3.288 118.074 114.554 0.386 0.000 2.864 70 T HA 0.815 5.205 4.350 0.068 0.000 0.289 70 T C -0.578 174.356 174.700 0.390 0.000 1.082 70 T CA -1.029 61.270 62.100 0.331 0.000 1.009 70 T CB 2.404 71.445 68.868 0.288 0.000 1.234 70 T HN 0.770 nan 8.240 nan 0.000 0.526 71 R N -0.400 120.281 120.500 0.300 0.000 2.817 71 R HA 0.749 5.130 4.340 0.068 0.000 0.268 71 R C -1.979 174.470 176.300 0.249 0.000 1.027 71 R CA -0.948 55.289 56.100 0.228 0.000 0.928 71 R CB 1.566 31.938 30.300 0.119 0.000 1.228 71 R HN 0.617 nan 8.270 nan 0.000 0.469 72 D N 1.026 121.541 120.400 0.191 0.000 2.476 72 D HA 0.092 4.773 4.640 0.068 0.000 0.251 72 D C 0.385 176.733 176.300 0.080 0.000 1.291 72 D CA -0.351 53.749 54.000 0.168 0.000 0.939 72 D CB 2.061 43.011 40.800 0.249 0.000 1.221 72 D HN 0.722 nan 8.370 nan 0.000 0.567 73 T N -0.027 114.562 114.554 0.059 0.000 2.929 73 T HA -0.092 4.298 4.350 0.068 0.000 0.271 73 T C 1.619 176.337 174.700 0.030 0.000 1.085 73 T CA 0.892 63.013 62.100 0.036 0.000 1.125 73 T CB 0.156 69.042 68.868 0.030 0.000 0.874 73 T HN 0.132 nan 8.240 nan 0.000 0.494 74 S N 1.461 117.183 115.700 0.037 0.000 2.395 74 S HA 0.110 4.620 4.470 0.068 0.000 0.225 74 S C 1.895 176.512 174.600 0.027 0.000 1.027 74 S CA 0.526 58.744 58.200 0.030 0.000 0.965 74 S CB -0.083 63.136 63.200 0.032 0.000 0.812 74 S HN 0.566 nan 8.310 nan 0.000 0.482 75 K N 0.897 121.320 120.400 0.038 0.000 2.393 75 K HA 0.227 4.588 4.320 0.068 0.000 0.193 75 K C -0.376 176.221 176.600 -0.005 0.000 1.026 75 K CA -0.041 56.264 56.287 0.030 0.000 1.064 75 K CB -0.021 32.520 32.500 0.067 0.000 0.833 75 K HN 0.319 nan 8.250 nan 0.000 0.521 76 N N 2.238 120.928 118.700 -0.017 0.000 2.727 76 N HA -0.197 4.583 4.740 0.068 0.000 0.251 76 N C -1.232 174.200 175.510 -0.129 0.000 1.040 76 N CA 0.284 53.295 53.050 -0.065 0.000 0.712 76 N CB -0.592 37.858 38.487 -0.060 0.000 0.912 76 N HN 0.311 nan 8.380 nan 0.000 0.545 77 Q N 0.128 119.843 119.800 -0.141 0.000 2.456 77 Q HA 0.638 5.019 4.340 0.068 0.000 0.283 77 Q C -1.174 174.592 176.000 -0.391 0.000 1.084 77 Q CA -0.950 54.673 55.803 -0.300 0.000 0.801 77 Q CB 1.898 30.448 28.738 -0.314 0.000 1.434 77 Q HN 0.352 nan 8.270 nan 0.000 0.419 78 Y N -1.723 118.147 120.300 -0.717 0.000 2.553 78 Y HA 0.755 5.346 4.550 0.068 0.000 0.347 78 Y C -1.777 173.778 175.900 -0.574 0.000 1.019 78 Y CA -1.196 56.562 58.100 -0.570 0.000 1.032 78 Y CB 1.129 39.463 38.460 -0.209 0.000 1.284 78 Y HN 0.550 nan 8.280 nan 0.000 0.466 79 Y N 2.095 122.640 120.300 0.409 0.000 2.570 79 Y HA 0.655 5.246 4.550 0.067 0.000 0.345 79 Y C -1.138 174.920 175.900 0.264 0.000 1.014 79 Y CA -1.370 56.907 58.100 0.294 0.000 1.063 79 Y CB 2.004 40.523 38.460 0.098 0.000 1.272 79 Y HN 0.745 nan 8.280 nan 0.000 0.477 80 L N 2.113 123.267 121.223 -0.115 0.000 2.313 80 L HA 0.628 5.009 4.340 0.068 0.000 0.283 80 L C -1.280 175.405 176.870 -0.309 0.000 1.013 80 L CA -0.617 53.895 54.840 -0.547 0.000 0.816 80 L CB 1.535 42.618 42.059 -1.627 0.000 1.236 80 L HN 0.687 nan 8.230 nan 0.000 0.419 81 Q N 4.172 123.865 119.800 -0.178 0.000 2.330 81 Q HA 0.725 5.105 4.340 0.068 0.000 0.269 81 Q C -1.705 174.201 176.000 -0.157 0.000 1.022 81 Q CA -0.233 55.480 55.803 -0.151 0.000 0.796 81 Q CB 2.386 31.073 28.738 -0.086 0.000 1.271 81 Q HN 0.650 nan 8.270 nan 0.000 0.450 82 L N 3.316 124.448 121.223 -0.152 0.000 2.439 82 L HA 0.565 4.946 4.340 0.068 0.000 0.270 82 L C -1.381 175.439 176.870 -0.084 0.000 0.972 82 L CA -0.364 54.410 54.840 -0.111 0.000 0.836 82 L CB 1.488 43.490 42.059 -0.094 0.000 1.255 82 L HN 0.767 nan 8.230 nan 0.000 0.404 83 N N 1.169 119.830 118.700 -0.065 0.000 2.563 83 N HA 0.527 5.308 4.740 0.068 0.000 0.288 83 N C -0.031 175.462 175.510 -0.028 0.000 1.246 83 N CA -0.086 52.935 53.050 -0.048 0.000 0.946 83 N CB 0.955 39.414 38.487 -0.047 0.000 1.213 83 N HN 0.609 nan 8.380 nan 0.000 0.578 84 S N -3.157 112.530 115.700 -0.022 0.000 3.559 84 S HA -0.180 4.330 4.470 0.068 0.000 0.369 84 S C 0.168 174.768 174.600 -0.001 0.000 0.987 84 S CA 0.315 58.508 58.200 -0.011 0.000 1.187 84 S CB -2.976 60.219 63.200 -0.010 0.000 0.914 84 S HN 1.382 nan 8.310 nan 0.000 0.480 85 V N -1.334 118.580 119.914 0.000 0.000 3.003 85 V HA 0.905 5.066 4.120 0.068 0.000 0.305 85 V C 0.588 176.695 176.094 0.023 0.000 1.078 85 V CA 0.129 62.441 62.300 0.020 0.000 1.083 85 V CB 1.227 33.061 31.823 0.019 0.000 1.039 85 V HN 1.313 nan 8.190 nan 0.000 0.481 86 T N -1.264 113.313 114.554 0.038 0.000 2.804 86 T HA 0.413 4.804 4.350 0.068 0.000 0.290 86 T C 1.075 175.806 174.700 0.051 0.000 1.099 86 T CA 0.101 62.219 62.100 0.030 0.000 1.011 86 T CB 0.985 69.862 68.868 0.015 0.000 1.291 86 T HN 1.214 nan 8.240 nan 0.000 0.523 87 T N -1.238 113.340 114.554 0.040 0.000 2.869 87 T HA -0.123 4.268 4.350 0.068 0.000 0.270 87 T C 1.333 176.079 174.700 0.076 0.000 1.082 87 T CA 1.283 63.418 62.100 0.059 0.000 1.123 87 T CB -0.638 68.249 68.868 0.032 0.000 0.856 87 T HN 0.610 nan 8.240 nan 0.000 0.499 88 E N 1.445 121.673 120.200 0.048 0.000 2.409 88 E HA -0.055 4.336 4.350 0.068 0.000 0.198 88 E C 1.280 177.958 176.600 0.131 0.000 1.024 88 E CA 0.562 56.977 56.400 0.025 0.000 0.861 88 E CB -0.266 29.407 29.700 -0.046 0.000 0.788 88 E HN 0.672 nan 8.360 nan 0.000 0.521 89 D N 0.236 120.750 120.400 0.190 0.000 2.339 89 D HA -0.004 4.677 4.640 0.068 0.000 0.217 89 D C -0.059 176.451 176.300 0.349 0.000 1.050 89 D CA 0.200 54.389 54.000 0.315 0.000 0.856 89 D CB 0.303 41.244 40.800 0.235 0.000 0.922 89 D HN -0.042 nan 8.370 nan 0.000 0.518 90 T N 1.549 116.266 114.554 0.272 0.000 2.867 90 T HA 0.415 4.806 4.350 0.068 0.000 0.297 90 T C 0.266 175.121 174.700 0.259 0.000 0.989 90 T CA 0.069 62.320 62.100 0.252 0.000 1.159 90 T CB 1.003 69.992 68.868 0.201 0.000 0.928 90 T HN 0.162 nan 8.240 nan 0.000 0.538 91 A N 3.305 126.245 122.820 0.201 0.000 2.410 91 A HA 0.650 5.010 4.320 0.068 0.000 0.300 91 A C -0.600 176.953 177.584 -0.052 0.000 1.077 91 A CA -0.992 51.038 52.037 -0.011 0.000 0.610 91 A CB 0.738 19.514 19.000 -0.373 0.000 1.371 91 A HN 0.537 nan 8.150 nan 0.000 0.510 92 T N 1.298 115.718 114.554 -0.225 0.000 2.749 92 T HA 0.602 4.992 4.350 0.068 0.000 0.287 92 T C -1.342 173.023 174.700 -0.557 0.000 0.970 92 T CA 0.391 62.325 62.100 -0.275 0.000 0.980 92 T CB -0.006 68.698 68.868 -0.274 0.000 0.924 92 T HN 0.333 nan 8.240 nan 0.000 0.456 93 Y N 2.377 122.442 120.300 -0.392 0.000 2.342 93 Y HA 0.565 5.157 4.550 0.071 0.000 0.334 93 Y C -0.325 175.435 175.900 -0.235 0.000 1.067 93 Y CA -0.993 56.978 58.100 -0.215 0.000 1.128 93 Y CB 1.019 39.445 38.460 -0.056 0.000 1.200 93 Y HN 0.581 nan 8.280 nan 0.000 0.464 94 Y N 0.847 121.411 120.300 0.439 0.000 2.512 94 Y HA 0.610 5.192 4.550 0.054 0.000 0.348 94 Y C -0.243 175.778 175.900 0.202 0.000 0.990 94 Y CA -1.574 56.746 58.100 0.366 0.000 1.033 94 Y CB 1.371 40.117 38.460 0.477 0.000 1.259 94 Y HN 0.698 nan 8.280 nan 0.000 0.461 95 c N 0.544 119.170 118.600 0.044 0.000 2.454 95 c HA 1.058 5.669 4.570 0.068 0.000 0.336 95 c C -0.087 173.860 174.090 -0.239 0.000 1.189 95 c CA -0.715 55.330 56.329 -0.473 0.000 1.877 95 c CB 0.581 42.447 42.510 -1.074 0.000 2.348 95 c HN 1.151 nan 8.230 nan 0.000 0.508 96 A N 1.499 124.159 122.820 -0.266 0.000 2.586 96 A HA 0.795 5.156 4.320 0.068 0.000 0.291 96 A C -0.289 177.255 177.584 -0.068 0.000 1.062 96 A CA 0.060 51.889 52.037 -0.346 0.000 0.666 96 A CB 0.345 18.591 19.000 -1.256 0.000 1.281 96 A HN 2.118 nan 8.150 nan 0.000 0.421 97 S N 1.178 116.882 115.700 0.007 0.000 2.572 97 S HA 0.227 4.737 4.470 0.068 0.000 0.279 97 S C 1.020 175.612 174.600 -0.013 0.000 1.341 97 S CA 0.301 58.492 58.200 -0.015 0.000 1.043 97 S CB 0.234 63.393 63.200 -0.068 0.000 0.887 97 S HN 1.882 nan 8.310 nan 0.000 0.516 98 W N 2.244 123.377 121.300 -0.277 0.000 2.480 98 W HA 0.092 4.792 4.660 0.067 0.000 0.257 98 W C 0.903 177.337 176.519 -0.142 0.000 1.235 98 W CA 0.741 57.973 57.345 -0.189 0.000 1.218 98 W CB -1.667 27.588 29.460 -0.342 0.000 1.131 98 W HN 0.751 nan 8.180 nan 0.000 0.606 99 G N -0.198 108.503 108.800 -0.166 0.000 3.126 99 G HA2 0.313 4.313 3.960 0.068 0.000 0.224 99 G HA3 0.313 4.313 3.960 0.068 0.000 0.224 99 G C 1.411 176.258 174.900 -0.089 0.000 1.142 99 G CA 0.168 45.089 45.100 -0.298 0.000 0.759 99 G HN 0.779 nan 8.290 nan 0.000 0.550 100 G N 0.519 109.278 108.800 -0.068 0.000 2.159 100 G HA2 -0.287 3.714 3.960 0.068 0.000 0.256 100 G HA3 -0.287 3.714 3.960 0.068 0.000 0.256 100 G C 0.883 175.925 174.900 0.236 0.000 0.977 100 G CA 0.586 45.731 45.100 0.076 0.000 0.652 100 G HN 0.434 nan 8.290 nan 0.000 0.531 101 D N -0.813 119.646 120.400 0.099 0.000 2.178 101 D HA 0.039 4.719 4.640 0.068 0.000 0.201 101 D C 1.133 177.550 176.300 0.195 0.000 0.980 101 D CA 1.791 55.867 54.000 0.127 0.000 0.842 101 D CB 0.464 41.301 40.800 0.063 0.000 0.948 101 D HN 0.564 nan 8.370 nan 0.000 0.472 102 V N 0.056 120.076 119.914 0.178 0.000 2.760 102 V HA 0.437 4.597 4.120 0.068 0.000 0.309 102 V C -1.888 174.321 176.094 0.191 0.000 1.077 102 V CA -0.763 61.677 62.300 0.234 0.000 0.910 102 V CB 1.909 33.850 31.823 0.196 0.000 1.008 102 V HN -0.036 nan 8.190 nan 0.000 0.424 103 W N 3.168 124.509 121.300 0.068 0.000 2.902 103 W HA 0.847 5.551 4.660 0.074 0.000 0.346 103 W C 0.619 177.179 176.519 0.068 0.000 1.139 103 W CA -0.040 57.341 57.345 0.060 0.000 1.139 103 W CB 1.882 31.344 29.460 0.004 0.000 1.439 103 W HN 0.871 nan 8.180 nan 0.000 0.558 104 G N -0.130 108.877 108.800 0.344 0.000 2.537 104 G HA2 0.479 4.480 3.960 0.068 0.000 0.297 104 G HA3 0.479 4.480 3.960 0.068 0.000 0.297 104 G C 0.437 175.517 174.900 0.300 0.000 1.310 104 G CA -0.108 45.131 45.100 0.231 0.000 1.027 104 G HN 0.678 nan 8.290 nan 0.000 0.505 105 A N -1.618 121.332 122.820 0.218 0.000 2.067 105 A HA 0.526 4.887 4.320 0.068 0.000 0.217 105 A C 1.468 179.221 177.584 0.282 0.000 1.156 105 A CA 1.520 53.680 52.037 0.205 0.000 0.683 105 A CB -0.852 18.220 19.000 0.120 0.000 0.808 105 A HN 2.547 nan 8.150 nan 0.000 0.455 106 G N -2.505 106.469 108.800 0.290 0.000 2.719 106 G HA2 0.265 4.266 3.960 0.068 0.000 0.686 106 G HA3 0.265 4.266 3.960 0.068 0.000 0.686 106 G C -0.407 174.496 174.900 0.004 0.000 1.201 106 G CA -0.114 45.047 45.100 0.101 0.000 0.768 106 G HN 1.125 nan 8.290 nan 0.000 0.629 107 T N 0.418 114.933 114.554 -0.064 0.000 2.956 107 T HA 0.801 5.191 4.350 0.068 0.000 0.312 107 T C 0.458 175.160 174.700 0.004 0.000 1.151 107 T CA 0.663 62.759 62.100 -0.006 0.000 1.024 107 T CB 1.275 70.161 68.868 0.030 0.000 1.140 107 T HN 1.848 nan 8.240 nan 0.000 0.473 108 T N 1.065 115.625 114.554 0.010 0.000 2.909 108 T HA 0.731 5.122 4.350 0.068 0.000 0.289 108 T C -0.418 174.317 174.700 0.059 0.000 1.005 108 T CA -0.647 61.482 62.100 0.048 0.000 1.084 108 T CB 1.178 70.060 68.868 0.023 0.000 0.975 108 T HN 0.415 nan 8.240 nan 0.000 0.509 109 V N 2.685 122.675 119.914 0.126 0.000 2.569 109 V HA 0.455 4.615 4.120 0.068 0.000 0.301 109 V C -0.051 176.120 176.094 0.129 0.000 1.044 109 V CA -0.768 61.567 62.300 0.058 0.000 0.874 109 V CB 2.092 33.849 31.823 -0.111 0.000 1.002 109 V HN 1.152 nan 8.190 nan 0.000 0.424 110 T N 4.319 118.934 114.554 0.101 0.000 2.794 110 T HA 0.588 4.979 4.350 0.068 0.000 0.280 110 T C -0.351 174.439 174.700 0.149 0.000 0.987 110 T CA -0.385 61.806 62.100 0.152 0.000 0.993 110 T CB 1.722 70.693 68.868 0.170 0.000 0.939 110 T HN 0.332 nan 8.240 nan 0.000 0.449 111 V N 3.213 123.220 119.914 0.155 0.000 2.357 111 V HA 0.758 4.919 4.120 0.068 0.000 0.284 111 V C 0.010 176.180 176.094 0.127 0.000 1.018 111 V CA -0.347 62.025 62.300 0.120 0.000 0.841 111 V CB 1.270 33.149 31.823 0.094 0.000 0.991 111 V HN 0.944 nan 8.190 nan 0.000 0.437 112 S N 3.061 118.837 115.700 0.126 0.000 2.565 112 S HA 0.438 4.949 4.470 0.068 0.000 0.269 112 S C 0.330 174.922 174.600 -0.012 0.000 1.153 112 S CA -0.209 58.027 58.200 0.060 0.000 0.835 112 S CB 2.303 65.585 63.200 0.136 0.000 1.122 112 S HN 0.538 nan 8.310 nan 0.000 0.462 113 S N 1.419 117.053 115.700 -0.110 0.000 2.540 113 S HA 0.421 4.932 4.470 0.068 0.000 0.218 113 S C 0.772 175.236 174.600 -0.227 0.000 0.977 113 S CA 0.187 58.317 58.200 -0.116 0.000 0.918 113 S CB 0.139 63.285 63.200 -0.090 0.000 0.806 113 S HN 1.011 nan 8.310 nan 0.000 0.496 114 A N 2.868 125.405 122.820 -0.472 0.000 2.520 114 A HA 0.275 4.636 4.320 0.068 0.000 0.235 114 A C 0.465 177.723 177.584 -0.544 0.000 1.065 114 A CA -0.068 51.523 52.037 -0.743 0.000 0.764 114 A CB 0.041 18.088 19.000 -1.589 0.000 1.002 114 A HN 0.534 nan 8.150 nan 0.000 0.502 115 K N 0.944 121.174 120.400 -0.284 0.000 2.098 115 K HA 0.526 4.886 4.320 0.068 0.000 0.258 115 K C -0.496 176.204 176.600 0.166 0.000 0.973 115 K CA -0.480 55.792 56.287 -0.025 0.000 0.898 115 K CB 0.738 33.233 32.500 -0.008 0.000 1.057 115 K HN 0.397 nan 8.250 nan 0.000 0.447 116 T N 2.410 117.135 114.554 0.285 0.000 2.871 116 T HA 0.057 4.447 4.350 0.068 0.000 0.296 116 T C -0.528 174.335 174.700 0.273 0.000 0.998 116 T CA 0.241 62.559 62.100 0.364 0.000 1.162 116 T CB 0.059 69.068 68.868 0.234 0.000 0.947 116 T HN 0.597 nan 8.240 nan 0.000 0.536 117 T N 2.676 117.430 114.554 0.334 0.000 2.921 117 T HA 0.610 5.001 4.350 0.068 0.000 0.297 117 T C 0.030 174.853 174.700 0.205 0.000 1.013 117 T CA -0.749 61.482 62.100 0.218 0.000 0.990 117 T CB 1.578 70.542 68.868 0.160 0.000 1.023 117 T HN 0.733 nan 8.240 nan 0.000 0.447 118 A N 4.812 127.721 122.820 0.148 0.000 2.407 118 A HA 0.662 5.023 4.320 0.068 0.000 0.248 118 A C -2.119 175.468 177.584 0.006 0.000 1.082 118 A CA -1.117 50.978 52.037 0.098 0.000 0.785 118 A CB -0.240 18.811 19.000 0.086 0.000 1.020 118 A HN 0.558 nan 8.150 nan 0.000 0.489 119 P HA 0.297 nan 4.420 nan 0.000 0.278 119 P C -0.616 176.620 177.300 -0.107 0.000 1.258 119 P CA -0.334 62.728 63.100 -0.063 0.000 0.811 119 P CB 1.255 32.837 31.700 -0.197 0.000 1.063 120 S N 0.038 115.646 115.700 -0.154 0.000 2.475 120 S HA 0.420 4.931 4.470 0.068 0.000 0.298 120 S C -0.235 174.043 174.600 -0.536 0.000 1.119 120 S CA -0.589 57.392 58.200 -0.364 0.000 1.085 120 S CB 0.881 63.833 63.200 -0.413 0.000 1.028 120 S HN 0.203 nan 8.310 nan 0.000 0.489 121 V N 4.445 124.023 119.914 -0.560 0.000 2.378 121 V HA 0.436 4.597 4.120 0.068 0.000 0.288 121 V C -1.437 174.422 176.094 -0.392 0.000 1.016 121 V CA -0.638 61.424 62.300 -0.396 0.000 0.840 121 V CB 0.440 32.133 31.823 -0.215 0.000 0.994 121 V HN 0.779 nan 8.190 nan 0.000 0.431 122 Y N 6.003 126.320 120.300 0.028 0.000 2.446 122 Y HA 0.619 5.209 4.550 0.067 0.000 0.338 122 Y C -2.156 173.781 175.900 0.062 0.000 1.055 122 Y CA -3.190 54.937 58.100 0.044 0.000 1.101 122 Y CB 1.824 40.312 38.460 0.046 0.000 1.221 122 Y HN 0.397 nan 8.280 nan 0.000 0.460 123 P HA 0.295 nan 4.420 nan 0.000 0.284 123 P C -1.028 176.379 177.300 0.179 0.000 1.253 123 P CA -0.241 62.979 63.100 0.199 0.000 0.800 123 P CB 1.549 33.359 31.700 0.184 0.000 0.961 124 L N 2.279 123.603 121.223 0.169 0.000 2.356 124 L HA 0.541 4.922 4.340 0.068 0.000 0.264 124 L C 0.433 177.358 176.870 0.091 0.000 1.029 124 L CA -0.701 54.212 54.840 0.122 0.000 0.897 124 L CB 1.181 43.314 42.059 0.123 0.000 1.256 124 L HN 0.373 nan 8.230 nan 0.000 0.444 125 A N 3.950 126.833 122.820 0.104 0.000 2.306 125 A HA 0.832 5.193 4.320 0.068 0.000 0.314 125 A C -2.328 175.313 177.584 0.094 0.000 1.164 125 A CA -1.382 50.729 52.037 0.124 0.000 0.822 125 A CB 0.303 19.431 19.000 0.212 0.000 1.130 125 A HN 0.418 nan 8.150 nan 0.000 0.496 126 P HA 0.236 nan 4.420 nan 0.000 0.265 126 P C 0.039 177.399 177.300 0.100 0.000 1.193 126 P CA -0.146 63.001 63.100 0.079 0.000 0.765 126 P CB 0.363 32.126 31.700 0.105 0.000 0.823 127 V N 1.116 121.068 119.914 0.065 0.000 3.051 127 V HA 0.000 4.161 4.120 0.068 0.000 0.306 127 V C 1.703 177.835 176.094 0.063 0.000 1.083 127 V CA -0.039 62.295 62.300 0.057 0.000 1.104 127 V CB 0.015 31.860 31.823 0.037 0.000 1.027 127 V HN 0.908 nan 8.190 nan 0.000 0.483 128 C N 0.804 120.136 119.300 0.054 0.000 2.411 128 C HA 0.049 4.549 4.460 0.068 0.000 0.279 128 C C 2.476 177.491 174.990 0.043 0.000 1.288 128 C CA 0.742 59.791 59.018 0.050 0.000 1.764 128 C CB -2.029 25.732 27.740 0.036 0.000 1.974 128 C HN 1.157 nan 8.230 nan 0.000 0.498 129 G N -0.484 108.338 108.800 0.036 0.000 2.744 129 G HA2 0.034 4.035 3.960 0.068 0.000 0.211 129 G HA3 0.034 4.035 3.960 0.068 0.000 0.211 129 G C 0.725 175.644 174.900 0.031 0.000 1.143 129 G CA 0.897 46.015 45.100 0.029 0.000 0.788 129 G HN 0.567 nan 8.290 nan 0.000 0.534 130 D N 0.544 120.967 120.400 0.039 0.000 3.068 130 D HA 0.174 4.854 4.640 0.068 0.000 0.327 130 D C 1.064 177.394 176.300 0.050 0.000 1.361 130 D CA -0.103 53.919 54.000 0.036 0.000 0.877 130 D CB -0.058 40.758 40.800 0.026 0.000 1.088 130 D HN 0.166 nan 8.370 nan 0.000 0.489 131 T N -3.870 110.720 114.554 0.061 0.000 3.460 131 T HA 0.092 4.482 4.350 0.068 0.000 0.304 131 T C 1.035 175.773 174.700 0.064 0.000 0.991 131 T CA -0.273 61.878 62.100 0.085 0.000 0.975 131 T CB 0.320 69.262 68.868 0.122 0.000 1.196 131 T HN -0.052 nan 8.240 nan 0.000 0.490 132 T N 0.303 114.883 114.554 0.044 0.000 3.069 132 T HA 0.475 4.866 4.350 0.068 0.000 0.252 132 T C 1.063 175.780 174.700 0.028 0.000 1.053 132 T CA 0.456 62.576 62.100 0.033 0.000 0.964 132 T CB -0.432 68.452 68.868 0.026 0.000 1.005 132 T HN 0.601 nan 8.240 nan 0.000 0.532 133 G N -0.176 108.641 108.800 0.028 0.000 2.537 133 G HA2 0.384 4.385 3.960 0.068 0.000 0.297 133 G HA3 0.384 4.385 3.960 0.068 0.000 0.297 133 G C 0.973 175.887 174.900 0.022 0.000 1.310 133 G CA 0.140 45.253 45.100 0.021 0.000 1.027 133 G HN 0.151 nan 8.290 nan 0.000 0.505 134 S N -1.440 114.270 115.700 0.016 0.000 2.402 134 S HA 0.070 4.581 4.470 0.068 0.000 0.229 134 S C 1.094 175.702 174.600 0.013 0.000 1.021 134 S CA 1.252 59.460 58.200 0.014 0.000 0.974 134 S CB -0.191 63.014 63.200 0.009 0.000 0.800 134 S HN 0.490 nan 8.310 nan 0.000 0.484 135 S N -0.541 115.164 115.700 0.007 0.000 2.634 135 S HA 0.732 5.242 4.470 0.068 0.000 0.296 135 S C -1.273 173.322 174.600 -0.008 0.000 1.104 135 S CA -0.620 57.578 58.200 -0.005 0.000 0.920 135 S CB 2.013 65.201 63.200 -0.020 0.000 1.111 135 S HN 0.200 nan 8.310 nan 0.000 0.493 136 V N 1.426 121.318 119.914 -0.037 0.000 2.789 136 V HA 0.717 4.878 4.120 0.068 0.000 0.311 136 V C -1.126 174.869 176.094 -0.165 0.000 1.073 136 V CA -0.138 62.123 62.300 -0.065 0.000 0.921 136 V CB 2.226 34.042 31.823 -0.012 0.000 1.009 136 V HN 0.935 nan 8.190 nan 0.000 0.426 137 T N 7.565 122.021 114.554 -0.163 0.000 2.779 137 T HA 0.742 5.133 4.350 0.068 0.000 0.280 137 T C -0.795 173.749 174.700 -0.261 0.000 0.987 137 T CA -0.193 61.789 62.100 -0.197 0.000 0.966 137 T CB 1.190 70.004 68.868 -0.090 0.000 0.933 137 T HN 0.441 nan 8.240 nan 0.000 0.442 138 L N 1.788 122.790 121.223 -0.368 0.000 2.271 138 L HA 0.992 5.373 4.340 0.068 0.000 0.265 138 L C 0.718 177.485 176.870 -0.173 0.000 1.013 138 L CA -0.517 54.111 54.840 -0.353 0.000 0.820 138 L CB 1.542 43.239 42.059 -0.603 0.000 1.352 138 L HN 0.835 nan 8.230 nan 0.000 0.443 139 G N -1.658 107.157 108.800 0.025 0.000 2.682 139 G HA2 0.567 4.568 3.960 0.068 0.000 0.290 139 G HA3 0.567 4.568 3.960 0.068 0.000 0.290 139 G C -2.195 172.954 174.900 0.415 0.000 1.425 139 G CA -0.483 44.766 45.100 0.249 0.000 0.807 139 G HN 0.680 nan 8.290 nan 0.000 0.482 140 c N 0.410 119.250 118.600 0.400 0.000 2.551 140 c HA 0.733 5.343 4.570 0.068 0.000 0.332 140 c C -1.117 173.070 174.090 0.161 0.000 1.139 140 c CA -0.726 55.735 56.329 0.220 0.000 1.328 140 c CB 0.304 42.806 42.510 -0.014 0.000 1.903 140 c HN 0.887 nan 8.230 nan 0.000 0.459 141 L N 7.212 128.525 121.223 0.150 0.000 2.287 141 L HA 0.773 5.154 4.340 0.068 0.000 0.287 141 L C -0.799 176.127 176.870 0.094 0.000 1.022 141 L CA 0.075 55.012 54.840 0.162 0.000 0.814 141 L CB 1.528 43.731 42.059 0.240 0.000 1.217 141 L HN 0.517 nan 8.230 nan 0.000 0.420 142 V N 5.681 125.647 119.914 0.087 0.000 2.334 142 V HA 0.511 4.672 4.120 0.068 0.000 0.281 142 V C -0.058 176.142 176.094 0.176 0.000 1.016 142 V CA -0.633 61.693 62.300 0.042 0.000 0.832 142 V CB 1.025 32.837 31.823 -0.019 0.000 0.999 142 V HN 0.790 nan 8.190 nan 0.000 0.439 143 K N 3.027 123.505 120.400 0.129 0.000 2.375 143 K HA 0.659 5.019 4.320 0.068 0.000 0.249 143 K C 0.662 177.355 176.600 0.155 0.000 0.942 143 K CA 0.045 56.438 56.287 0.177 0.000 0.806 143 K CB 1.889 34.513 32.500 0.205 0.000 1.227 143 K HN 0.916 nan 8.250 nan 0.000 0.430 144 G N 2.726 111.589 108.800 0.105 0.000 2.272 144 G HA2 -0.272 3.728 3.960 0.068 0.000 0.280 144 G HA3 -0.272 3.728 3.960 0.068 0.000 0.280 144 G C -0.740 174.217 174.900 0.095 0.000 1.067 144 G CA 1.025 46.161 45.100 0.059 0.000 0.902 144 G HN 0.616 nan 8.290 nan 0.000 0.500 145 Y N -2.172 118.145 120.300 0.028 0.000 2.567 145 Y HA 0.884 5.471 4.550 0.061 0.000 0.333 145 Y C -0.427 175.605 175.900 0.220 0.000 1.106 145 Y CA -3.113 54.959 58.100 -0.046 0.000 1.157 145 Y CB 1.511 39.742 38.460 -0.383 0.000 1.277 145 Y HN 0.477 nan 8.280 nan 0.000 0.490 146 F N 3.187 123.269 119.950 0.219 0.000 2.654 146 F HA 0.588 5.155 4.527 0.067 0.000 0.314 146 F C -3.090 172.976 175.800 0.442 0.000 1.116 146 F CA -1.912 56.283 58.000 0.324 0.000 1.017 146 F CB 2.245 41.342 39.000 0.162 0.000 1.285 146 F HN 0.476 nan 8.300 nan 0.000 0.448 147 P HA 0.305 nan 4.420 nan 0.000 0.310 147 P C -1.128 176.108 177.300 -0.107 0.000 1.309 147 P CA -0.308 62.232 63.100 -0.933 0.000 0.769 147 P CB 1.440 32.496 31.700 -1.074 0.000 1.327 148 E N 0.165 120.179 120.200 -0.310 0.000 2.392 148 E HA 0.248 4.639 4.350 0.068 0.000 0.256 148 E C -1.716 174.826 176.600 -0.096 0.000 1.145 148 E CA -1.211 55.094 56.400 -0.158 0.000 0.929 148 E CB -0.232 29.221 29.700 -0.411 0.000 0.998 148 E HN 0.466 nan 8.360 nan 0.000 0.442 149 P HA 0.305 nan 4.420 nan 0.000 0.293 149 P C -1.100 176.200 177.300 -0.001 0.000 1.305 149 P CA -0.545 62.542 63.100 -0.021 0.000 0.874 149 P CB 1.254 32.919 31.700 -0.060 0.000 1.288 150 V N -4.529 115.315 119.914 -0.115 0.000 3.001 150 V HA 0.793 4.954 4.120 0.068 0.000 0.314 150 V C -0.566 175.438 176.094 -0.150 0.000 1.099 150 V CA -0.577 61.599 62.300 -0.207 0.000 0.989 150 V CB 1.480 32.981 31.823 -0.537 0.000 1.040 150 V HN 0.520 nan 8.190 nan 0.000 0.434 151 T N 3.724 118.192 114.554 -0.142 0.000 2.812 151 T HA 0.687 5.078 4.350 0.068 0.000 0.282 151 T C -0.606 174.003 174.700 -0.152 0.000 0.990 151 T CA -0.196 61.832 62.100 -0.119 0.000 0.960 151 T CB 1.271 70.083 68.868 -0.094 0.000 0.948 151 T HN 0.890 nan 8.240 nan 0.000 0.438 161 S N -0.332 115.394 115.700 0.044 0.000 3.533 161 S HA -0.177 4.333 4.470 0.068 0.000 0.347 161 S C 1.308 175.922 174.600 0.022 0.000 1.101 161 S CA 1.889 60.097 58.200 0.014 0.000 1.009 161 S CB -1.311 61.897 63.200 0.013 0.000 0.916 161 S HN 1.082 nan 8.310 nan 0.000 0.496 162 G N -0.475 108.351 108.800 0.044 0.000 2.234 162 G HA2 -0.334 3.666 3.960 0.068 0.000 0.235 162 G HA3 -0.334 3.666 3.960 0.068 0.000 0.235 162 G C 0.928 175.859 174.900 0.052 0.000 0.997 162 G CA 0.784 45.910 45.100 0.044 0.000 0.623 162 G HN 1.608 nan 8.290 nan 0.000 0.514 163 S N -0.868 114.866 115.700 0.056 0.000 2.481 163 S HA 0.370 4.881 4.470 0.068 0.000 0.231 163 S C 0.919 175.549 174.600 0.050 0.000 0.996 163 S CA 1.244 59.472 58.200 0.046 0.000 0.942 163 S CB 0.280 63.506 63.200 0.044 0.000 0.768 163 S HN 1.146 nan 8.310 nan 0.000 0.520 164 L N 2.567 123.839 121.223 0.081 0.000 2.277 164 L HA 0.577 4.957 4.340 0.068 0.000 0.284 164 L C 0.622 177.534 176.870 0.069 0.000 1.028 164 L CA 0.004 54.880 54.840 0.060 0.000 0.835 164 L CB 1.308 43.411 42.059 0.074 0.000 1.215 164 L HN 0.260 nan 8.230 nan 0.000 0.425 165 S N 0.387 116.096 115.700 0.016 0.000 2.619 165 S HA 0.269 4.780 4.470 0.068 0.000 0.238 165 S C 0.697 175.266 174.600 -0.051 0.000 1.068 165 S CA -0.161 58.044 58.200 0.008 0.000 0.926 165 S CB 0.009 63.215 63.200 0.009 0.000 0.864 165 S HN 0.480 nan 8.310 nan 0.000 0.493 166 S N 1.760 117.418 115.700 -0.071 0.000 2.585 166 S HA 0.610 5.120 4.470 0.068 0.000 0.273 166 S C 0.910 175.413 174.600 -0.163 0.000 1.339 166 S CA 0.225 58.365 58.200 -0.101 0.000 1.028 166 S CB 0.275 63.430 63.200 -0.076 0.000 0.906 166 S HN 1.261 nan 8.310 nan 0.000 0.528 170 H N 1.790 120.801 119.070 -0.099 0.000 3.078 170 H HA 0.474 5.069 4.556 0.065 0.000 0.319 170 H C -0.780 174.311 175.328 -0.395 0.000 0.995 170 H CA -0.384 55.474 56.048 -0.317 0.000 1.417 170 H CB 2.148 31.665 29.762 -0.407 0.000 1.598 170 H HN 0.573 nan 8.280 nan 0.000 0.515 171 T N 5.026 119.442 114.554 -0.230 0.000 2.770 171 T HA 0.304 4.695 4.350 0.068 0.000 0.297 171 T C 0.349 174.919 174.700 -0.217 0.000 0.997 171 T CA -0.485 61.555 62.100 -0.100 0.000 0.949 171 T CB -0.001 68.870 68.868 0.006 0.000 0.941 171 T HN 0.158 nan 8.240 nan 0.000 0.457 172 F N 3.562 123.583 119.950 0.117 0.000 2.382 172 F HA 0.392 4.950 4.527 0.052 0.000 0.331 172 F C -1.733 174.118 175.800 0.086 0.000 1.121 172 F CA -2.494 55.563 58.000 0.094 0.000 1.183 172 F CB -0.075 38.976 39.000 0.086 0.000 1.207 172 F HN 0.316 nan 8.300 nan 0.000 0.555 173 P HA 0.149 nan 4.420 nan 0.000 0.268 173 P C -0.902 176.514 177.300 0.193 0.000 1.205 173 P CA -0.175 63.027 63.100 0.170 0.000 0.771 173 P CB 0.531 32.317 31.700 0.144 0.000 0.858 174 A N 2.735 125.658 122.820 0.173 0.000 2.386 174 A HA 0.494 4.854 4.320 0.068 0.000 0.248 174 A C 0.154 177.873 177.584 0.226 0.000 1.082 174 A CA -0.074 52.091 52.037 0.214 0.000 0.789 174 A CB -0.077 19.050 19.000 0.211 0.000 1.025 174 A HN 0.460 nan 8.150 nan 0.000 0.490 175 V N -0.190 119.856 119.914 0.220 0.000 3.040 175 V HA 0.764 4.925 4.120 0.068 0.000 0.312 175 V C -0.549 175.604 176.094 0.098 0.000 1.115 175 V CA -1.182 61.217 62.300 0.164 0.000 0.998 175 V CB 1.431 33.309 31.823 0.092 0.000 1.042 175 V HN 0.773 nan 8.190 nan 0.000 0.433 176 L N 2.001 123.217 121.223 -0.012 0.000 2.350 176 L HA 0.559 4.939 4.340 0.068 0.000 0.275 176 L C 0.127 176.922 176.870 -0.125 0.000 1.099 176 L CA 0.482 55.203 54.840 -0.198 0.000 0.808 176 L CB 1.017 42.943 42.059 -0.222 0.000 1.149 176 L HN 0.904 nan 8.230 nan 0.000 0.442 177 Q N 2.831 122.537 119.800 -0.158 0.000 2.695 177 Q HA 0.375 4.756 4.340 0.068 0.000 0.246 177 Q C -0.305 175.625 176.000 -0.117 0.000 0.961 177 Q CA -0.209 55.535 55.803 -0.098 0.000 0.708 177 Q CB 1.382 30.083 28.738 -0.062 0.000 1.282 177 Q HN 0.862 nan 8.270 nan 0.000 0.482 182 L N 1.465 122.512 121.223 -0.294 0.000 2.362 182 L HA 0.545 4.925 4.340 0.068 0.000 0.271 182 L C -0.716 175.923 176.870 -0.386 0.000 1.002 182 L CA -1.154 53.535 54.840 -0.252 0.000 0.818 182 L CB 1.645 43.633 42.059 -0.118 0.000 1.298 182 L HN -0.166 nan 8.230 nan 0.000 0.420 183 Y N 0.429 120.517 120.300 -0.352 0.000 2.307 183 Y HA 0.483 5.070 4.550 0.062 0.000 0.324 183 Y C 0.645 176.235 175.900 -0.518 0.000 1.238 183 Y CA -0.096 57.669 58.100 -0.559 0.000 1.280 183 Y CB 1.746 39.600 38.460 -1.009 0.000 1.248 183 Y HN 0.420 nan 8.280 nan 0.000 0.508 184 T N 4.236 118.794 114.554 0.007 0.000 2.956 184 T HA 0.678 5.069 4.350 0.068 0.000 0.312 184 T C -1.808 173.036 174.700 0.240 0.000 1.151 184 T CA -0.711 61.487 62.100 0.164 0.000 1.024 184 T CB 0.706 69.639 68.868 0.108 0.000 1.140 184 T HN 0.710 nan 8.240 nan 0.000 0.473 185 L N 2.847 124.239 121.223 0.282 0.000 2.540 185 L HA 0.929 5.310 4.340 0.068 0.000 0.256 185 L C -1.297 175.700 176.870 0.211 0.000 1.001 185 L CA -0.575 54.413 54.840 0.248 0.000 0.843 185 L CB 2.135 44.355 42.059 0.269 0.000 1.436 185 L HN 0.820 nan 8.230 nan 0.000 0.410 186 S N 1.159 117.009 115.700 0.249 0.000 2.595 186 S HA 0.817 5.327 4.470 0.068 0.000 0.281 186 S C -0.956 173.884 174.600 0.400 0.000 1.117 186 S CA -0.594 57.764 58.200 0.263 0.000 0.873 186 S CB 1.804 65.125 63.200 0.201 0.000 1.108 186 S HN 0.836 nan 8.310 nan 0.000 0.477 187 S N 0.768 116.697 115.700 0.382 0.000 2.547 187 S HA 0.762 5.272 4.470 0.068 0.000 0.281 187 S C -0.786 174.124 174.600 0.517 0.000 1.118 187 S CA -0.411 58.058 58.200 0.448 0.000 0.947 187 S CB 1.303 64.731 63.200 0.381 0.000 1.053 187 S HN 1.425 nan 8.310 nan 0.000 0.482 188 S N 2.626 118.574 115.700 0.414 0.000 2.578 188 S HA 0.866 5.377 4.470 0.068 0.000 0.301 188 S C -0.834 173.726 174.600 -0.067 0.000 1.091 188 S CA -0.718 57.608 58.200 0.210 0.000 1.032 188 S CB 1.588 64.944 63.200 0.260 0.000 1.064 188 S HN 1.065 nan 8.310 nan 0.000 0.508 189 V N 1.616 121.296 119.914 -0.390 0.000 2.760 189 V HA 0.726 4.887 4.120 0.068 0.000 0.309 189 V C -1.160 174.664 176.094 -0.450 0.000 1.077 189 V CA -0.109 61.815 62.300 -0.627 0.000 0.910 189 V CB 2.265 33.274 31.823 -1.355 0.000 1.008 189 V HN 1.144 nan 8.190 nan 0.000 0.424 190 T N 6.127 120.486 114.554 -0.326 0.000 2.812 190 T HA 0.711 5.102 4.350 0.068 0.000 0.282 190 T C -0.529 174.047 174.700 -0.207 0.000 0.990 190 T CA -0.270 61.692 62.100 -0.230 0.000 0.960 190 T CB 1.352 70.146 68.868 -0.123 0.000 0.948 190 T HN 1.126 nan 8.240 nan 0.000 0.438 191 V N 0.335 120.137 119.914 -0.187 0.000 3.158 191 V HA 0.858 5.019 4.120 0.068 0.000 0.311 191 V C 0.272 176.335 176.094 -0.052 0.000 1.181 191 V CA -1.343 60.886 62.300 -0.117 0.000 1.054 191 V CB 1.308 33.062 31.823 -0.116 0.000 1.085 191 V HN 0.893 nan 8.190 nan 0.000 0.446 192 T N -0.159 114.386 114.554 -0.015 0.000 2.902 192 T HA 0.156 4.547 4.350 0.068 0.000 0.301 192 T C 1.405 176.136 174.700 0.052 0.000 1.012 192 T CA 0.437 62.545 62.100 0.013 0.000 1.151 192 T CB 0.646 69.525 68.868 0.017 0.000 0.946 192 T HN 1.703 nan 8.240 nan 0.000 0.542 193 S N 2.614 118.347 115.700 0.056 0.000 2.400 193 S HA -0.094 4.416 4.470 0.068 0.000 0.232 193 S C 1.365 176.031 174.600 0.109 0.000 1.025 193 S CA 0.506 58.765 58.200 0.098 0.000 0.993 193 S CB -0.948 62.297 63.200 0.074 0.000 0.808 193 S HN 1.103 nan 8.310 nan 0.000 0.478 197 W N 3.424 124.716 121.300 -0.013 0.000 2.819 197 W HA 0.731 5.434 4.660 0.072 0.000 0.337 197 W C -2.888 173.628 176.519 -0.005 0.000 1.077 197 W CA -1.892 55.447 57.345 -0.011 0.000 1.226 197 W CB 2.113 31.559 29.460 -0.023 0.000 1.419 197 W HN -0.087 nan 8.180 nan 0.000 0.502 201 Q N 3.517 123.315 119.800 -0.004 0.000 2.466 201 Q HA 0.580 4.961 4.340 0.068 0.000 0.242 201 Q C -0.324 175.764 176.000 0.146 0.000 1.046 201 Q CA -0.235 55.605 55.803 0.062 0.000 0.841 201 Q CB 1.609 30.395 28.738 0.080 0.000 1.193 201 Q HN 0.633 nan 8.270 nan 0.000 0.508 202 S N 2.531 118.299 115.700 0.113 0.000 2.559 202 S HA 0.186 4.697 4.470 0.068 0.000 0.282 202 S C 0.116 174.884 174.600 0.280 0.000 1.336 202 S CA -0.046 58.274 58.200 0.200 0.000 1.037 202 S CB 0.512 63.788 63.200 0.127 0.000 0.853 202 S HN 0.536 nan 8.310 nan 0.000 0.523 203 I N 2.060 122.857 120.570 0.378 0.000 2.499 203 I HA 0.351 4.561 4.170 0.068 0.000 0.288 203 I C 0.020 176.350 176.117 0.355 0.000 1.048 203 I CA -0.414 61.071 61.300 0.308 0.000 1.062 203 I CB 2.315 40.401 38.000 0.142 0.000 1.238 203 I HN 0.719 nan 8.210 nan 0.000 0.426 207 N N 3.461 121.947 118.700 -0.358 0.000 2.417 207 N HA 0.714 5.494 4.740 0.068 0.000 0.274 207 N C -1.120 174.246 175.510 -0.240 0.000 0.987 207 N CA -0.594 52.325 53.050 -0.218 0.000 0.912 207 N CB 2.084 40.481 38.487 -0.150 0.000 1.177 207 N HN 0.475 nan 8.380 nan 0.000 0.490 208 V N 1.056 120.856 119.914 -0.190 0.000 2.540 208 V HA 0.831 4.992 4.120 0.068 0.000 0.302 208 V C -0.565 175.446 176.094 -0.138 0.000 1.035 208 V CA -0.749 61.437 62.300 -0.189 0.000 0.873 208 V CB 1.490 33.188 31.823 -0.208 0.000 0.992 208 V HN 0.814 nan 8.190 nan 0.000 0.428 209 A N 3.114 125.856 122.820 -0.129 0.000 2.343 209 A HA 0.724 5.085 4.320 0.068 0.000 0.316 209 A C -0.760 176.789 177.584 -0.057 0.000 1.104 209 A CA -0.474 51.513 52.037 -0.085 0.000 0.768 209 A CB 0.896 19.847 19.000 -0.082 0.000 1.213 209 A HN 0.988 nan 8.150 nan 0.000 0.456 210 H N 4.525 123.506 119.070 -0.149 0.000 2.791 210 H HA 0.275 4.870 4.556 0.065 0.000 0.272 210 H C -2.300 172.975 175.328 -0.089 0.000 1.188 210 H CA -1.864 54.093 56.048 -0.151 0.000 1.436 210 H CB 1.609 31.278 29.762 -0.155 0.000 1.467 210 H HN 0.382 nan 8.280 nan 0.000 0.500 211 P HA -0.217 nan 4.420 nan 0.000 0.216 211 P C 1.437 178.558 177.300 -0.298 0.000 1.157 211 P CA 2.185 65.147 63.100 -0.229 0.000 0.880 211 P CB 0.196 31.787 31.700 -0.181 0.000 0.791 212 A N -0.260 122.246 122.820 -0.523 0.000 1.940 212 A HA -0.185 4.176 4.320 0.068 0.000 0.219 212 A C 2.103 179.552 177.584 -0.224 0.000 1.176 212 A CA 2.361 54.164 52.037 -0.390 0.000 0.631 212 A CB -1.381 17.360 19.000 -0.433 0.000 0.814 212 A HN 0.378 nan 8.150 nan 0.000 0.446 213 S N -2.198 113.373 115.700 -0.216 0.000 2.568 213 S HA 0.344 4.854 4.470 0.068 0.000 0.232 213 S C 0.554 175.163 174.600 0.015 0.000 0.975 213 S CA 0.779 59.003 58.200 0.040 0.000 0.949 213 S CB -0.281 63.082 63.200 0.272 0.000 0.829 213 S HN 1.056 nan 8.310 nan 0.000 0.479 214 S N 1.005 116.676 115.700 -0.048 0.000 3.550 214 S HA -0.144 4.366 4.470 0.068 0.000 0.372 214 S C -0.039 174.556 174.600 -0.008 0.000 0.966 214 S CA 0.909 59.089 58.200 -0.034 0.000 1.229 214 S CB -1.901 61.286 63.200 -0.022 0.000 0.917 214 S HN 0.796 nan 8.310 nan 0.000 0.496 215 T N 2.439 116.997 114.554 0.006 0.000 2.824 215 T HA 0.585 4.976 4.350 0.068 0.000 0.280 215 T C -0.243 174.448 174.700 -0.016 0.000 0.995 215 T CA -0.594 61.514 62.100 0.014 0.000 1.009 215 T CB 1.660 70.560 68.868 0.053 0.000 0.955 215 T HN 0.408 nan 8.240 nan 0.000 0.452 216 K N 2.812 123.194 120.400 -0.029 0.000 2.731 216 K HA 0.521 4.882 4.320 0.068 0.000 0.257 216 K C -1.208 175.364 176.600 -0.046 0.000 1.032 216 K CA -0.584 55.677 56.287 -0.044 0.000 0.983 216 K CB 0.833 33.309 32.500 -0.040 0.000 1.248 216 K HN 0.522 nan 8.250 nan 0.000 0.484 217 V N -0.775 119.102 119.914 -0.062 0.000 3.001 217 V HA 0.710 4.871 4.120 0.068 0.000 0.314 217 V C -1.291 174.760 176.094 -0.071 0.000 1.099 217 V CA -0.733 61.532 62.300 -0.059 0.000 0.989 217 V CB 2.171 33.956 31.823 -0.063 0.000 1.040 217 V HN 0.578 nan 8.190 nan 0.000 0.434 218 D N 1.582 121.952 120.400 -0.050 0.000 2.649 218 D HA 0.622 5.302 4.640 0.068 0.000 0.249 218 D C -1.103 175.184 176.300 -0.022 0.000 1.112 218 D CA -0.311 53.663 54.000 -0.044 0.000 0.850 218 D CB 2.371 43.159 40.800 -0.020 0.000 1.399 218 D HN 0.729 nan 8.370 nan 0.000 0.503 219 K N 1.471 121.860 120.400 -0.019 0.000 2.579 219 K HA 0.220 4.581 4.320 0.068 0.000 0.250 219 K C -0.789 175.856 176.600 0.076 0.000 0.952 219 K CA -0.698 55.603 56.287 0.024 0.000 0.857 219 K CB 1.218 33.725 32.500 0.012 0.000 1.123 219 K HN 0.155 nan 8.250 nan 0.000 0.433 220 K N 5.949 126.410 120.400 0.102 0.000 2.368 220 K HA 0.164 4.525 4.320 0.068 0.000 0.282 220 K C 0.081 176.803 176.600 0.204 0.000 1.035 220 K CA -0.546 55.837 56.287 0.159 0.000 0.973 220 K CB 0.441 33.021 32.500 0.134 0.000 0.957 220 K HN 0.506 nan 8.250 nan 0.000 0.474 221 I N 0.000 120.744 120.570 0.291 0.000 2.984 221 I HA 0.000 4.211 4.170 0.068 0.000 0.288 221 I CA 0.000 61.494 61.300 0.323 0.000 1.566 221 I CB 0.000 38.191 38.000 0.319 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494