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 1f15_1_B DATA FIRST_RESID 29 DATA SEQUENCE DANFRVLSQQ LSRLNKTLAA GRPTINHPTF VGSERCRPGY TFTSITLKPP DATA SEQUENCE KIDRGSYYGK RLLLPDSVTE YDKKLVSRLQ IRVNPLPKFD STVWVTVRKV DATA SEQUENCE PASSDLSVAA ISAMFADGAS PVLVYQYAAS GVQANNKLLY DLSAMRADIG DATA SEQUENCE DMRKYAVLVY SKDDALETDE LVLHVDIEHQ RIPTSGVLPV 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 29 D HA 0.000 nan 4.640 nan 0.000 0.175 29 D C 0.000 176.323 176.300 0.038 0.000 2.045 29 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 29 D CB 0.000 40.736 40.800 -0.107 0.000 0.688 30 A N 3.436 126.277 122.820 0.036 0.000 2.591 30 A HA 0.209 4.529 4.320 0.000 0.000 0.244 30 A C 1.701 179.378 177.584 0.155 0.000 1.031 30 A CA 1.196 53.278 52.037 0.074 0.000 0.767 30 A CB -0.468 18.561 19.000 0.048 0.000 0.942 30 A HN 1.344 nan 8.150 nan 0.000 0.514 31 N N 0.762 119.542 118.700 0.134 0.000 2.804 31 N HA -0.329 4.411 4.740 0.000 0.000 0.220 31 N C 0.704 176.305 175.510 0.152 0.000 0.878 31 N CA 2.186 55.313 53.050 0.127 0.000 1.387 31 N CB -1.612 36.937 38.487 0.103 0.000 0.940 31 N HN 0.540 nan 8.380 nan 0.000 0.592 32 F N 2.473 122.424 119.950 0.002 0.000 2.269 32 F HA 0.079 4.606 4.527 0.000 0.000 0.301 32 F C 2.619 178.420 175.800 0.002 0.000 1.082 32 F CA 1.652 59.653 58.000 0.001 0.000 1.360 32 F CB -0.210 38.791 39.000 0.001 0.000 1.041 32 F HN 0.170 nan 8.300 nan 0.000 0.512 33 R N -0.062 120.551 120.500 0.188 0.000 2.133 33 R HA -0.182 4.158 4.340 0.000 0.000 0.247 33 R C 2.079 178.411 176.300 0.053 0.000 1.151 33 R CA 1.731 57.891 56.100 0.099 0.000 0.971 33 R CB -1.678 28.666 30.300 0.072 0.000 0.866 33 R HN 0.249 nan 8.270 nan 0.000 0.447 34 V N 2.246 122.179 119.914 0.031 0.000 2.216 34 V HA -0.229 3.891 4.120 0.000 0.000 0.243 34 V C 2.697 178.775 176.094 -0.028 0.000 1.044 34 V CA 1.771 64.068 62.300 -0.004 0.000 0.995 34 V CB -0.761 31.049 31.823 -0.020 0.000 0.633 34 V HN 0.178 nan 8.190 nan 0.000 0.446 35 L N 1.264 122.441 121.223 -0.077 0.000 2.103 35 L HA -0.267 4.073 4.340 0.000 0.000 0.215 35 L C 2.683 179.527 176.870 -0.044 0.000 1.080 35 L CA 2.178 56.958 54.840 -0.100 0.000 0.764 35 L CB -0.867 41.064 42.059 -0.214 0.000 0.890 35 L HN 0.633 nan 8.230 nan 0.000 0.435 36 S N -0.510 115.187 115.700 -0.005 0.000 2.436 36 S HA -0.192 4.278 4.470 0.000 0.000 0.228 36 S C 1.877 176.485 174.600 0.014 0.000 1.014 36 S CA 0.749 58.962 58.200 0.022 0.000 0.950 36 S CB -0.296 62.940 63.200 0.060 0.000 0.784 36 S HN 0.655 nan 8.310 nan 0.000 0.504 37 Q N 0.037 119.843 119.800 0.010 0.000 2.123 37 Q HA -0.061 4.279 4.340 0.000 0.000 0.199 37 Q C 2.039 178.039 176.000 -0.001 0.000 0.966 37 Q CA 0.898 56.705 55.803 0.008 0.000 0.845 37 Q CB -0.466 28.277 28.738 0.008 0.000 0.907 37 Q HN 0.328 nan 8.270 nan 0.000 0.439 38 Q N 1.198 120.992 119.800 -0.009 0.000 2.084 38 Q HA -0.006 4.334 4.340 0.000 0.000 0.202 38 Q C 2.223 178.216 176.000 -0.011 0.000 0.978 38 Q CA 1.123 56.917 55.803 -0.014 0.000 0.844 38 Q CB -0.344 28.378 28.738 -0.025 0.000 0.898 38 Q HN 0.457 nan 8.270 nan 0.000 0.426 39 L N -0.060 121.157 121.223 -0.010 0.000 2.127 39 L HA -0.199 4.141 4.340 0.000 0.000 0.211 39 L C 2.493 179.363 176.870 -0.000 0.000 1.089 39 L CA 1.164 56.000 54.840 -0.006 0.000 0.757 39 L CB -0.365 41.693 42.059 -0.002 0.000 0.899 39 L HN 0.200 nan 8.230 nan 0.000 0.434 40 S N -0.391 115.311 115.700 0.003 0.000 2.345 40 S HA -0.183 4.287 4.470 0.000 0.000 0.219 40 S C 2.069 176.670 174.600 0.002 0.000 1.031 40 S CA 0.988 59.191 58.200 0.005 0.000 0.984 40 S CB -0.067 63.138 63.200 0.008 0.000 0.874 40 S HN 0.269 nan 8.310 nan 0.000 0.451 41 R N -0.084 120.416 120.500 0.000 0.000 2.140 41 R HA -0.171 4.169 4.340 0.000 0.000 0.250 41 R C 2.147 178.446 176.300 -0.002 0.000 1.150 41 R CA 1.858 57.958 56.100 -0.001 0.000 0.966 41 R CB -0.586 29.712 30.300 -0.004 0.000 0.869 41 R HN 0.336 nan 8.270 nan 0.000 0.445 42 L N 0.721 121.942 121.223 -0.003 0.000 1.970 42 L HA -0.213 4.127 4.340 0.000 0.000 0.212 42 L C 1.944 178.813 176.870 -0.001 0.000 1.071 42 L CA 2.089 56.927 54.840 -0.003 0.000 0.751 42 L CB -0.943 41.112 42.059 -0.005 0.000 0.889 42 L HN 0.232 nan 8.230 nan 0.000 0.432 43 N N -0.642 118.058 118.700 0.001 0.000 2.036 43 N HA -0.299 4.441 4.740 0.000 0.000 0.195 43 N C 1.988 177.501 175.510 0.004 0.000 1.037 43 N CA 1.800 54.851 53.050 0.002 0.000 0.855 43 N CB -0.167 38.323 38.487 0.005 0.000 1.033 43 N HN 0.265 nan 8.380 nan 0.000 0.423 44 K N -0.655 119.748 120.400 0.005 0.000 2.103 44 K HA -0.138 4.182 4.320 0.000 0.000 0.207 44 K C 1.580 178.184 176.600 0.006 0.000 1.048 44 K CA 1.743 58.034 56.287 0.007 0.000 0.930 44 K CB -0.165 32.338 32.500 0.006 0.000 0.716 44 K HN 0.248 nan 8.250 nan 0.000 0.444 45 T N 1.958 116.513 114.554 0.003 0.000 2.643 45 T HA -0.128 4.223 4.350 0.000 0.000 0.264 45 T C 1.814 176.516 174.700 0.002 0.000 1.045 45 T CA 1.610 63.711 62.100 0.002 0.000 1.155 45 T CB -0.255 68.612 68.868 -0.001 0.000 0.863 45 T HN 0.171 nan 8.240 nan 0.000 0.420 46 L N 0.971 122.194 121.223 0.001 0.000 2.079 46 L HA -0.146 4.194 4.340 0.000 0.000 0.210 46 L C 3.065 179.936 176.870 0.002 0.000 1.081 46 L CA 1.303 56.143 54.840 -0.000 0.000 0.752 46 L CB -0.857 41.201 42.059 -0.002 0.000 0.896 46 L HN 0.255 nan 8.230 nan 0.000 0.433 47 A N 0.404 123.227 122.820 0.005 0.000 1.858 47 A HA 0.053 4.373 4.320 0.000 0.000 0.216 47 A C 1.599 179.194 177.584 0.017 0.000 1.190 47 A CA 0.890 52.932 52.037 0.009 0.000 0.617 47 A CB -0.784 18.224 19.000 0.013 0.000 0.827 47 A HN 0.347 nan 8.150 nan 0.000 0.443 48 A N -1.415 121.415 122.820 0.018 0.000 2.587 48 A HA 0.388 4.708 4.320 0.000 0.000 0.233 48 A C 1.674 179.273 177.584 0.025 0.000 1.049 48 A CA 0.866 52.917 52.037 0.023 0.000 0.754 48 A CB -0.913 18.096 19.000 0.015 0.000 0.977 48 A HN 2.301 nan 8.150 nan 0.000 0.509 49 G N 1.630 110.452 108.800 0.037 0.000 2.148 49 G HA2 -0.218 3.742 3.960 0.000 0.000 0.254 49 G HA3 -0.218 3.742 3.960 0.000 0.000 0.254 49 G C 0.213 175.140 174.900 0.045 0.000 0.981 49 G CA 0.537 45.660 45.100 0.040 0.000 0.670 49 G HN 0.952 nan 8.290 nan 0.000 0.528 50 R N -0.031 120.500 120.500 0.050 0.000 2.562 50 R HA 0.499 4.839 4.340 0.000 0.000 0.298 50 R C -2.794 173.540 176.300 0.056 0.000 0.961 50 R CA -1.788 54.332 56.100 0.034 0.000 0.881 50 R CB 1.884 32.188 30.300 0.007 0.000 1.159 50 R HN 0.065 nan 8.270 nan 0.000 0.450 51 P HA 0.184 nan 4.420 nan 0.000 0.276 51 P C -0.254 176.898 177.300 -0.246 0.000 1.252 51 P CA -0.178 62.913 63.100 -0.014 0.000 0.802 51 P CB 0.902 32.594 31.700 -0.012 0.000 1.035 52 T N -2.708 111.460 114.554 -0.643 0.000 2.831 52 T HA 0.361 4.711 4.350 0.000 0.000 0.287 52 T C 0.955 175.452 174.700 -0.339 0.000 1.070 52 T CA -0.717 61.107 62.100 -0.460 0.000 1.010 52 T CB 0.396 69.002 68.868 -0.436 0.000 1.264 52 T HN 0.228 nan 8.240 nan 0.000 0.532 53 I N 0.977 121.433 120.570 -0.189 0.000 2.423 53 I HA -0.157 4.013 4.170 0.000 0.000 0.254 53 I C 1.426 177.497 176.117 -0.077 0.000 1.151 53 I CA 1.339 62.576 61.300 -0.105 0.000 1.421 53 I CB -0.143 37.820 38.000 -0.062 0.000 1.079 53 I HN 0.552 nan 8.210 nan 0.000 0.431 54 N N 0.343 118.988 118.700 -0.091 0.000 2.422 54 N HA -0.044 4.696 4.740 0.000 0.000 0.181 54 N C 0.046 175.630 175.510 0.122 0.000 1.080 54 N CA 0.572 53.638 53.050 0.027 0.000 0.893 54 N CB 0.026 38.567 38.487 0.091 0.000 0.973 54 N HN 0.629 nan 8.380 nan 0.000 0.456 55 H N -1.632 117.449 119.070 0.019 0.000 2.806 55 H HA 0.223 4.779 4.556 0.000 0.000 0.218 55 H C -2.590 172.741 175.328 0.006 0.000 1.392 55 H CA -1.030 55.038 56.048 0.032 0.000 1.358 55 H CB 0.557 30.354 29.762 0.058 0.000 1.944 55 H HN -0.103 nan 8.280 nan 0.000 0.530 56 P HA -0.064 nan 4.420 nan 0.000 0.234 56 P C 0.604 177.845 177.300 -0.100 0.000 1.162 56 P CA 0.854 63.911 63.100 -0.071 0.000 0.759 56 P CB 0.319 31.985 31.700 -0.056 0.000 0.813 57 T N -1.941 112.533 114.554 -0.134 0.000 3.058 57 T HA 0.208 4.558 4.350 0.000 0.000 0.247 57 T C 0.315 174.676 174.700 -0.564 0.000 0.987 57 T CA 0.297 62.150 62.100 -0.412 0.000 1.062 57 T CB 0.015 68.526 68.868 -0.596 0.000 1.048 57 T HN -0.058 nan 8.240 nan 0.000 0.468 58 F N 1.934 121.957 119.950 0.121 0.000 2.507 58 F HA 0.605 5.132 4.527 0.000 0.000 0.327 58 F C 0.462 176.360 175.800 0.163 0.000 1.068 58 F CA -1.627 56.439 58.000 0.110 0.000 0.965 58 F CB 0.942 39.972 39.000 0.051 0.000 1.192 58 F HN -0.119 nan 8.300 nan 0.000 0.476 59 V N 0.719 120.816 119.914 0.306 0.000 3.287 59 V HA 0.614 4.734 4.120 0.000 0.000 0.306 59 V C 0.498 176.664 176.094 0.120 0.000 1.103 59 V CA -0.170 62.260 62.300 0.215 0.000 1.159 59 V CB 0.249 32.154 31.823 0.137 0.000 1.036 59 V HN 0.862 nan 8.190 nan 0.000 0.487 60 G N 1.095 109.953 108.800 0.097 0.000 2.525 60 G HA2 0.534 4.494 3.960 0.000 0.000 0.287 60 G HA3 0.534 4.494 3.960 0.000 0.000 0.287 60 G C -0.120 174.715 174.900 -0.108 0.000 1.350 60 G CA 0.104 45.116 45.100 -0.147 0.000 1.039 60 G HN 1.284 nan 8.290 nan 0.000 0.513 61 S N -2.038 113.579 115.700 -0.139 0.000 3.137 61 S HA 0.614 5.084 4.470 0.000 0.000 0.292 61 S C -0.691 173.858 174.600 -0.086 0.000 1.041 61 S CA -0.480 57.651 58.200 -0.115 0.000 0.956 61 S CB 1.348 64.448 63.200 -0.167 0.000 1.360 61 S HN 0.551 nan 8.310 nan 0.000 0.690 62 E N 0.092 120.234 120.200 -0.096 0.000 2.281 62 E HA 0.589 4.939 4.350 0.000 0.000 0.262 62 E C -1.099 175.460 176.600 -0.068 0.000 0.933 62 E CA -0.750 55.609 56.400 -0.068 0.000 0.809 62 E CB 1.403 31.069 29.700 -0.057 0.000 1.242 62 E HN 0.402 nan 8.360 nan 0.000 0.418 63 R N 0.236 120.713 120.500 -0.039 0.000 2.679 63 R HA 0.244 4.584 4.340 0.000 0.000 0.269 63 R C -1.093 175.192 176.300 -0.024 0.000 1.076 63 R CA -0.075 56.013 56.100 -0.020 0.000 1.160 63 R CB 0.293 30.589 30.300 -0.007 0.000 1.054 63 R HN 0.529 nan 8.270 nan 0.000 0.507 64 C N 2.840 122.143 119.300 0.004 0.000 2.459 64 C HA 0.444 4.904 4.460 0.000 0.000 0.374 64 C C 0.064 175.051 174.990 -0.006 0.000 1.241 64 C CA -0.678 58.348 59.018 0.014 0.000 2.352 64 C CB 0.614 28.409 27.740 0.093 0.000 2.490 64 C HN 0.709 nan 8.230 nan 0.000 0.583 65 R N 2.357 122.812 120.500 -0.075 0.000 2.458 65 R HA 0.167 4.507 4.340 0.000 0.000 0.303 65 R C -2.413 173.889 176.300 0.004 0.000 1.013 65 R CA -0.915 55.084 56.100 -0.169 0.000 1.026 65 R CB -0.324 29.635 30.300 -0.568 0.000 0.948 65 R HN 0.456 nan 8.270 nan 0.000 0.417 66 P HA -0.090 nan 4.420 nan 0.000 0.263 66 P C 0.581 178.026 177.300 0.241 0.000 1.168 66 P CA 1.540 64.705 63.100 0.108 0.000 0.759 66 P CB 0.608 32.348 31.700 0.066 0.000 0.782 67 G N 0.857 109.778 108.800 0.201 0.000 2.225 67 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 67 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 67 G C -0.198 174.792 174.900 0.150 0.000 0.988 67 G CA -0.257 44.947 45.100 0.173 0.000 0.625 67 G HN 0.419 nan 8.290 nan 0.000 0.527 68 Y N 1.239 121.546 120.300 0.013 0.000 2.488 68 Y HA 0.696 5.246 4.550 0.000 0.000 0.325 68 Y C 1.074 176.966 175.900 -0.014 0.000 1.204 68 Y CA -0.130 57.973 58.100 0.005 0.000 1.229 68 Y CB 1.898 40.361 38.460 0.005 0.000 1.274 68 Y HN 0.421 nan 8.280 nan 0.000 0.493 69 T N -1.299 113.275 114.554 0.034 0.000 2.696 69 T HA 0.810 5.160 4.350 0.000 0.000 0.291 69 T C -1.265 173.320 174.700 -0.192 0.000 1.095 69 T CA -0.929 61.136 62.100 -0.058 0.000 1.026 69 T CB 1.643 70.408 68.868 -0.172 0.000 1.390 69 T HN 0.475 nan 8.240 nan 0.000 0.513 70 F N -1.500 118.271 119.950 -0.299 0.000 2.613 70 F HA 0.820 5.347 4.527 0.000 0.000 0.310 70 F C -0.987 174.688 175.800 -0.208 0.000 1.085 70 F CA -0.974 56.828 58.000 -0.330 0.000 0.945 70 F CB 1.679 40.587 39.000 -0.153 0.000 1.298 70 F HN 0.614 nan 8.300 nan 0.000 0.455 71 T N 1.763 116.295 114.554 -0.036 0.000 2.807 71 T HA 0.584 4.935 4.350 0.000 0.000 0.279 71 T C -0.718 174.080 174.700 0.164 0.000 0.993 71 T CA -0.585 61.536 62.100 0.035 0.000 0.970 71 T CB 1.571 70.535 68.868 0.161 0.000 0.950 71 T HN 0.710 nan 8.240 nan 0.000 0.441 72 S N 2.375 118.170 115.700 0.159 0.000 2.638 72 S HA 0.715 5.185 4.470 0.000 0.000 0.298 72 S C -0.487 174.172 174.600 0.099 0.000 1.111 72 S CA -0.742 57.563 58.200 0.175 0.000 1.027 72 S CB 0.819 64.160 63.200 0.236 0.000 1.064 72 S HN 0.538 nan 8.310 nan 0.000 0.525 73 I N 2.030 122.647 120.570 0.079 0.000 2.478 73 I HA 0.330 4.500 4.170 0.000 0.000 0.287 73 I C 0.198 176.307 176.117 -0.013 0.000 1.042 73 I CA -0.465 60.855 61.300 0.033 0.000 1.067 73 I CB 2.213 40.237 38.000 0.041 0.000 1.233 73 I HN 0.644 nan 8.210 nan 0.000 0.431 74 T N 5.735 120.236 114.554 -0.088 0.000 2.944 74 T HA 0.905 5.255 4.350 0.000 0.000 0.284 74 T C -0.767 173.845 174.700 -0.146 0.000 1.010 74 T CA -0.579 61.370 62.100 -0.251 0.000 1.025 74 T CB 1.649 70.230 68.868 -0.479 0.000 1.079 74 T HN 0.483 nan 8.240 nan 0.000 0.516 75 L N -0.677 120.450 121.223 -0.160 0.000 2.641 75 L HA 0.600 4.940 4.340 0.000 0.000 0.261 75 L C -1.070 175.746 176.870 -0.090 0.000 0.926 75 L CA -1.208 53.596 54.840 -0.059 0.000 0.917 75 L CB 1.590 43.684 42.059 0.058 0.000 1.361 75 L HN 0.587 nan 8.230 nan 0.000 0.417 76 K N 2.752 123.099 120.400 -0.089 0.000 2.281 76 K HA 0.596 4.916 4.320 0.000 0.000 0.272 76 K C -2.453 174.043 176.600 -0.172 0.000 1.048 76 K CA -1.509 54.700 56.287 -0.129 0.000 0.898 76 K CB 1.017 33.459 32.500 -0.096 0.000 1.128 76 K HN 0.382 nan 8.250 nan 0.000 0.460 77 P HA 0.083 nan 4.420 nan 0.000 0.272 77 P C -2.238 174.862 177.300 -0.332 0.000 1.223 77 P CA -0.939 61.736 63.100 -0.707 0.000 0.784 77 P CB 0.127 31.187 31.700 -1.067 0.000 0.923 78 P HA 0.134 nan 4.420 nan 0.000 0.307 78 P C -0.663 176.579 177.300 -0.098 0.000 1.306 78 P CA -0.440 62.614 63.100 -0.076 0.000 0.742 78 P CB 0.446 32.151 31.700 0.009 0.000 1.349 79 K N -0.124 120.245 120.400 -0.051 0.000 2.355 79 K HA 0.262 4.582 4.320 0.000 0.000 0.270 79 K C -0.609 175.964 176.600 -0.045 0.000 1.003 79 K CA 0.188 56.447 56.287 -0.046 0.000 0.957 79 K CB -0.322 32.162 32.500 -0.026 0.000 0.939 79 K HN 0.279 nan 8.250 nan 0.000 0.482 80 I N 3.396 123.937 120.570 -0.048 0.000 2.382 80 I HA 0.134 4.304 4.170 0.000 0.000 0.286 80 I C -0.162 175.928 176.117 -0.045 0.000 1.002 80 I CA -1.009 60.267 61.300 -0.040 0.000 1.135 80 I CB 1.514 39.492 38.000 -0.036 0.000 1.288 80 I HN 0.752 nan 8.210 nan 0.000 0.448 81 D N 5.308 125.682 120.400 -0.043 0.000 2.378 81 D HA 0.002 4.642 4.640 0.000 0.000 0.238 81 D C 0.477 176.734 176.300 -0.071 0.000 1.180 81 D CA 0.045 54.020 54.000 -0.042 0.000 0.895 81 D CB 0.999 41.783 40.800 -0.028 0.000 1.192 81 D HN 0.302 nan 8.370 nan 0.000 0.438 82 R N 0.749 121.213 120.500 -0.060 0.000 2.538 82 R HA 0.062 4.402 4.340 0.000 0.000 0.282 82 R C 0.896 177.131 176.300 -0.109 0.000 1.009 82 R CA 0.976 57.026 56.100 -0.084 0.000 1.063 82 R CB -0.186 30.087 30.300 -0.045 0.000 0.945 82 R HN 0.712 nan 8.270 nan 0.000 0.414 83 G N 2.415 111.081 108.800 -0.224 0.000 2.175 83 G HA2 -0.323 3.637 3.960 0.000 0.000 0.265 83 G HA3 -0.323 3.637 3.960 0.000 0.000 0.265 83 G C 0.179 175.018 174.900 -0.101 0.000 0.979 83 G CA 0.900 45.887 45.100 -0.189 0.000 0.663 83 G HN 0.762 nan 8.290 nan 0.000 0.533 84 S N -0.909 114.702 115.700 -0.148 0.000 2.713 84 S HA 0.927 5.397 4.470 0.000 0.000 0.296 84 S C -0.315 174.359 174.600 0.123 0.000 1.114 84 S CA 0.185 58.419 58.200 0.058 0.000 0.997 84 S CB 1.372 64.580 63.200 0.013 0.000 1.249 84 S HN 1.626 nan 8.310 nan 0.000 0.534 85 Y N -0.738 119.630 120.300 0.114 0.000 2.609 85 Y HA 0.693 5.243 4.550 0.000 0.000 0.336 85 Y C -1.505 174.531 175.900 0.227 0.000 1.129 85 Y CA -1.445 56.778 58.100 0.204 0.000 1.040 85 Y CB 0.619 39.285 38.460 0.343 0.000 1.310 85 Y HN 0.773 nan 8.280 nan 0.000 0.460 86 Y N 1.915 122.160 120.300 -0.092 0.000 2.446 86 Y HA 0.916 5.466 4.550 0.000 0.000 0.338 86 Y C -0.444 175.511 175.900 0.093 0.000 1.055 86 Y CA -0.766 57.234 58.100 -0.166 0.000 1.101 86 Y CB 2.128 40.564 38.460 -0.039 0.000 1.221 86 Y HN 1.064 nan 8.280 nan 0.000 0.460 87 G N 3.370 111.922 108.800 -0.412 0.000 2.642 87 G HA2 0.603 4.563 3.960 0.000 0.000 0.293 87 G HA3 0.603 4.563 3.960 0.000 0.000 0.293 87 G C -2.180 172.353 174.900 -0.611 0.000 1.341 87 G CA -1.114 43.868 45.100 -0.196 0.000 0.916 87 G HN 0.621 nan 8.290 nan 0.000 0.474 88 K N 0.239 120.454 120.400 -0.309 0.000 2.584 88 K HA 0.246 4.566 4.320 0.000 0.000 0.260 88 K C -0.565 175.999 176.600 -0.059 0.000 0.949 88 K CA -0.606 55.525 56.287 -0.260 0.000 0.888 88 K CB 0.959 33.237 32.500 -0.370 0.000 1.330 88 K HN 0.610 nan 8.250 nan 0.000 0.432 89 R N 3.292 123.777 120.500 -0.026 0.000 2.594 89 R HA 0.306 4.646 4.340 0.000 0.000 0.272 89 R C 0.030 176.356 176.300 0.043 0.000 1.074 89 R CA -0.546 55.571 56.100 0.028 0.000 1.105 89 R CB 0.386 30.702 30.300 0.027 0.000 1.008 89 R HN 0.489 nan 8.270 nan 0.000 0.472 90 L N 5.114 126.377 121.223 0.067 0.000 2.462 90 L HA 0.131 4.471 4.340 0.000 0.000 0.283 90 L C -0.134 176.756 176.870 0.034 0.000 1.166 90 L CA 0.140 55.012 54.840 0.052 0.000 0.964 90 L CB -0.274 41.812 42.059 0.045 0.000 1.294 90 L HN 0.383 nan 8.230 nan 0.000 0.449 91 L N 5.038 126.279 121.223 0.030 0.000 2.272 91 L HA 0.384 4.724 4.340 0.000 0.000 0.284 91 L C 0.299 177.181 176.870 0.020 0.000 1.045 91 L CA -0.223 54.630 54.840 0.022 0.000 0.842 91 L CB 0.972 43.042 42.059 0.019 0.000 1.224 91 L HN 0.471 nan 8.230 nan 0.000 0.430 92 L N 4.005 125.238 121.223 0.017 0.000 2.466 92 L HA 0.350 4.690 4.340 0.000 0.000 0.257 92 L C -1.869 175.009 176.870 0.014 0.000 1.189 92 L CA -1.738 53.113 54.840 0.019 0.000 0.813 92 L CB 0.566 42.636 42.059 0.017 0.000 1.118 92 L HN 0.274 nan 8.230 nan 0.000 0.471 93 P HA 0.022 nan 4.420 nan 0.000 0.268 93 P C -0.189 177.118 177.300 0.013 0.000 1.205 93 P CA -0.180 62.927 63.100 0.012 0.000 0.771 93 P CB 0.539 32.245 31.700 0.011 0.000 0.858 94 D N 0.627 121.034 120.400 0.013 0.000 2.182 94 D HA -0.124 4.516 4.640 0.000 0.000 0.201 94 D C 1.625 177.945 176.300 0.035 0.000 0.986 94 D CA 1.432 55.442 54.000 0.017 0.000 0.847 94 D CB -0.334 40.472 40.800 0.010 0.000 0.942 94 D HN 0.294 nan 8.370 nan 0.000 0.467 95 S N -0.031 115.689 115.700 0.033 0.000 2.392 95 S HA -0.152 4.318 4.470 0.000 0.000 0.232 95 S C 2.251 176.901 174.600 0.084 0.000 1.041 95 S CA 1.139 59.370 58.200 0.051 0.000 1.026 95 S CB -0.283 62.925 63.200 0.015 0.000 0.845 95 S HN 0.163 nan 8.310 nan 0.000 0.465 96 V N 1.843 121.781 119.914 0.040 0.000 2.492 96 V HA -0.054 4.066 4.120 0.000 0.000 0.241 96 V C 2.746 178.866 176.094 0.043 0.000 1.041 96 V CA 1.548 63.856 62.300 0.013 0.000 1.057 96 V CB -1.598 30.203 31.823 -0.037 0.000 0.711 96 V HN 0.696 nan 8.190 nan 0.000 0.468 97 T N 0.565 115.131 114.554 0.021 0.000 2.996 97 T HA -0.230 4.120 4.350 0.000 0.000 0.271 97 T C 1.502 176.206 174.700 0.007 0.000 1.126 97 T CA 1.702 63.805 62.100 0.005 0.000 1.103 97 T CB -0.517 68.350 68.868 -0.001 0.000 0.870 97 T HN 0.821 nan 8.240 nan 0.000 0.528 98 E N -0.091 120.129 120.200 0.033 0.000 2.158 98 E HA -0.093 4.257 4.350 0.000 0.000 0.191 98 E C 0.584 177.113 176.600 -0.119 0.000 0.982 98 E CA 0.452 56.821 56.400 -0.052 0.000 0.823 98 E CB -0.525 29.126 29.700 -0.081 0.000 0.766 98 E HN 0.623 nan 8.360 nan 0.000 0.468 99 Y N 3.137 123.382 120.300 -0.092 0.000 2.740 99 Y HA 0.016 4.566 4.550 0.000 0.000 0.356 99 Y C 1.220 177.047 175.900 -0.121 0.000 1.101 99 Y CA -0.116 57.920 58.100 -0.107 0.000 1.477 99 Y CB -0.220 38.159 38.460 -0.136 0.000 1.296 99 Y HN 0.187 nan 8.280 nan 0.000 0.507 100 D N -0.015 120.378 120.400 -0.011 0.000 2.357 100 D HA -0.231 4.410 4.640 0.000 0.000 0.216 100 D C 1.156 177.438 176.300 -0.030 0.000 0.973 100 D CA 1.174 55.157 54.000 -0.029 0.000 0.912 100 D CB 0.295 41.075 40.800 -0.033 0.000 0.900 100 D HN 0.231 nan 8.370 nan 0.000 0.501 101 K N -0.053 120.332 120.400 -0.025 0.000 2.404 101 K HA 0.105 4.425 4.320 0.000 0.000 0.194 101 K C 0.446 177.034 176.600 -0.020 0.000 1.023 101 K CA -0.062 56.213 56.287 -0.020 0.000 1.094 101 K CB 0.416 32.904 32.500 -0.020 0.000 0.841 101 K HN 0.054 nan 8.250 nan 0.000 0.523 102 K N 1.232 121.611 120.400 -0.034 0.000 2.401 102 K HA 0.061 4.381 4.320 0.000 0.000 0.278 102 K C -0.056 176.517 176.600 -0.045 0.000 1.018 102 K CA -0.090 56.159 56.287 -0.062 0.000 0.981 102 K CB 0.665 33.086 32.500 -0.130 0.000 0.933 102 K HN 0.070 nan 8.250 nan 0.000 0.477 103 L N 2.818 124.030 121.223 -0.019 0.000 2.455 103 L HA 0.046 4.386 4.340 0.000 0.000 0.272 103 L C 0.125 177.087 176.870 0.152 0.000 1.174 103 L CA -0.388 54.490 54.840 0.063 0.000 0.869 103 L CB 0.540 42.672 42.059 0.121 0.000 1.130 103 L HN 0.231 nan 8.230 nan 0.000 0.474 104 V N 3.182 123.173 119.914 0.130 0.000 2.439 104 V HA 0.137 4.257 4.120 0.000 0.000 0.282 104 V C 0.843 177.021 176.094 0.140 0.000 1.039 104 V CA 0.247 62.630 62.300 0.139 0.000 0.913 104 V CB 1.576 33.393 31.823 -0.010 0.000 0.983 104 V HN 1.042 nan 8.190 nan 0.000 0.460 105 S N 5.491 121.289 115.700 0.164 0.000 2.438 105 S HA 0.275 4.745 4.470 0.000 0.000 0.220 105 S C 0.549 175.118 174.600 -0.053 0.000 1.045 105 S CA -0.327 57.876 58.200 0.006 0.000 0.940 105 S CB 0.264 63.327 63.200 -0.228 0.000 0.863 105 S HN 0.738 nan 8.310 nan 0.000 0.539 106 R N 0.590 121.061 120.500 -0.048 0.000 2.739 106 R HA 0.744 5.084 4.340 0.000 0.000 0.271 106 R C -1.675 174.582 176.300 -0.072 0.000 1.010 106 R CA -0.873 55.177 56.100 -0.083 0.000 0.897 106 R CB 1.103 31.373 30.300 -0.050 0.000 1.236 106 R HN 0.307 nan 8.270 nan 0.000 0.466 107 L N -0.525 120.640 121.223 -0.097 0.000 2.341 107 L HA 0.630 4.970 4.340 0.000 0.000 0.278 107 L C -0.497 176.390 176.870 0.028 0.000 1.005 107 L CA -0.954 53.861 54.840 -0.041 0.000 0.818 107 L CB 1.780 43.801 42.059 -0.063 0.000 1.259 107 L HN 0.629 nan 8.230 nan 0.000 0.418 108 Q N 3.153 122.960 119.800 0.013 0.000 2.274 108 Q HA 0.594 4.934 4.340 0.000 0.000 0.260 108 Q C -1.402 174.613 176.000 0.025 0.000 0.974 108 Q CA -0.766 55.044 55.803 0.011 0.000 0.876 108 Q CB 2.190 30.890 28.738 -0.063 0.000 1.297 108 Q HN 0.617 nan 8.270 nan 0.000 0.446 109 I N 3.363 123.955 120.570 0.037 0.000 2.530 109 I HA 0.505 4.675 4.170 0.000 0.000 0.297 109 I C -0.330 175.773 176.117 -0.024 0.000 1.011 109 I CA -0.585 60.738 61.300 0.038 0.000 1.107 109 I CB 1.665 39.711 38.000 0.075 0.000 1.285 109 I HN 0.731 nan 8.210 nan 0.000 0.436 110 R N 4.163 124.630 120.500 -0.055 0.000 2.513 110 R HA 0.609 4.949 4.340 0.000 0.000 0.301 110 R C -1.254 174.917 176.300 -0.216 0.000 0.968 110 R CA -0.739 55.257 56.100 -0.173 0.000 0.872 110 R CB 2.705 32.840 30.300 -0.274 0.000 1.177 110 R HN 0.315 nan 8.270 nan 0.000 0.444 111 V N 3.942 123.642 119.914 -0.357 0.000 2.333 111 V HA 0.248 4.368 4.120 0.000 0.000 0.274 111 V C -0.198 175.452 176.094 -0.739 0.000 1.028 111 V CA -0.742 61.255 62.300 -0.505 0.000 0.851 111 V CB 1.153 32.587 31.823 -0.648 0.000 1.000 111 V HN 0.657 nan 8.190 nan 0.000 0.456 112 N N 6.938 125.317 118.700 -0.536 0.000 2.408 112 N HA 0.512 5.252 4.740 0.000 0.000 0.280 112 N C -2.771 172.551 175.510 -0.313 0.000 1.002 112 N CA -1.051 51.679 53.050 -0.532 0.000 0.907 112 N CB 3.034 41.292 38.487 -0.381 0.000 1.161 112 N HN 0.380 nan 8.380 nan 0.000 0.488 113 P HA 0.394 nan 4.420 nan 0.000 0.287 113 P C -0.413 176.955 177.300 0.112 0.000 1.279 113 P CA -0.541 62.532 63.100 -0.046 0.000 0.867 113 P CB 1.894 33.710 31.700 0.194 0.000 1.127 114 L N 2.953 124.238 121.223 0.103 0.000 2.416 114 L HA 0.294 4.634 4.340 0.000 0.000 0.262 114 L C -0.534 176.452 176.870 0.193 0.000 1.093 114 L CA -2.098 52.818 54.840 0.126 0.000 0.801 114 L CB 1.174 43.282 42.059 0.081 0.000 1.191 114 L HN 0.290 nan 8.230 nan 0.000 0.459 115 P HA -0.230 nan 4.420 nan 0.000 0.216 115 P C 1.037 178.397 177.300 0.100 0.000 1.150 115 P CA 1.419 64.598 63.100 0.131 0.000 0.837 115 P CB 0.083 31.835 31.700 0.087 0.000 0.786 116 K N -0.749 119.703 120.400 0.087 0.000 2.439 116 K HA -0.073 4.247 4.320 0.000 0.000 0.197 116 K C 0.758 177.393 176.600 0.058 0.000 1.041 116 K CA -0.294 56.019 56.287 0.043 0.000 0.970 116 K CB -0.561 31.960 32.500 0.036 0.000 0.773 116 K HN -0.011 nan 8.250 nan 0.000 0.479 117 F N 3.564 123.505 119.950 -0.015 0.000 2.563 117 F HA -0.017 4.511 4.527 0.000 0.000 0.363 117 F C -0.279 175.474 175.800 -0.078 0.000 1.123 117 F CA -0.081 57.921 58.000 0.003 0.000 1.307 117 F CB 0.604 39.663 39.000 0.100 0.000 1.115 117 F HN 0.296 nan 8.300 nan 0.000 0.592 118 D N 2.744 122.645 120.400 -0.832 0.000 3.595 118 D HA 0.157 4.797 4.640 0.000 0.000 0.253 118 D C -1.214 174.762 176.300 -0.540 0.000 1.395 118 D CA -0.355 53.092 54.000 -0.923 0.000 0.820 118 D CB -0.363 40.050 40.800 -0.645 0.000 1.431 118 D HN 0.391 nan 8.370 nan 0.000 0.690 119 S N -0.398 114.929 115.700 -0.621 0.000 2.998 119 S HA 0.905 5.375 4.470 0.000 0.000 0.323 119 S C -0.613 174.133 174.600 0.243 0.000 1.141 119 S CA -0.775 57.461 58.200 0.060 0.000 0.873 119 S CB 1.563 64.956 63.200 0.321 0.000 1.315 119 S HN 0.410 nan 8.310 nan 0.000 0.637 120 T N -0.386 114.347 114.554 0.298 0.000 2.928 120 T HA 0.722 5.072 4.350 0.000 0.000 0.296 120 T C -0.640 174.279 174.700 0.367 0.000 1.000 120 T CA -0.783 61.518 62.100 0.334 0.000 0.989 120 T CB 0.807 69.833 68.868 0.264 0.000 1.005 120 T HN 1.020 nan 8.240 nan 0.000 0.442 121 V N -0.447 119.721 119.914 0.422 0.000 3.040 121 V HA 0.947 5.067 4.120 0.000 0.000 0.312 121 V C -1.854 174.536 176.094 0.494 0.000 1.115 121 V CA -1.218 61.320 62.300 0.397 0.000 0.998 121 V CB 1.939 33.927 31.823 0.275 0.000 1.042 121 V HN 0.923 nan 8.190 nan 0.000 0.433 122 W N 1.782 123.137 121.300 0.091 0.000 2.656 122 W HA 0.850 5.511 4.660 0.000 0.000 0.327 122 W C -0.748 175.850 176.519 0.132 0.000 1.041 122 W CA -0.756 56.555 57.345 -0.056 0.000 1.229 122 W CB 2.090 31.235 29.460 -0.524 0.000 1.397 122 W HN 0.635 nan 8.180 nan 0.000 0.479 123 V N 3.022 123.148 119.914 0.353 0.000 2.876 123 V HA 0.860 4.980 4.120 0.000 0.000 0.312 123 V C -0.284 176.026 176.094 0.360 0.000 1.085 123 V CA -0.771 61.763 62.300 0.390 0.000 0.945 123 V CB 2.100 34.062 31.823 0.232 0.000 1.017 123 V HN 0.559 nan 8.190 nan 0.000 0.428 124 T N 1.006 115.744 114.554 0.306 0.000 2.739 124 T HA 0.712 5.062 4.350 0.000 0.000 0.303 124 T C -1.164 173.634 174.700 0.165 0.000 1.389 124 T CA -0.736 61.467 62.100 0.173 0.000 1.001 124 T CB 1.935 70.851 68.868 0.081 0.000 1.436 124 T HN 0.696 nan 8.240 nan 0.000 0.500 125 V N -0.179 119.836 119.914 0.168 0.000 2.760 125 V HA 0.938 5.058 4.120 0.000 0.000 0.309 125 V C -0.511 175.780 176.094 0.328 0.000 1.077 125 V CA -0.951 61.520 62.300 0.285 0.000 0.910 125 V CB 1.877 33.961 31.823 0.436 0.000 1.008 125 V HN 1.056 nan 8.190 nan 0.000 0.424 126 R N 1.724 122.372 120.500 0.247 0.000 2.664 126 R HA 0.418 4.758 4.340 0.000 0.000 0.266 126 R C -1.229 174.987 176.300 -0.140 0.000 1.046 126 R CA -0.905 55.259 56.100 0.107 0.000 0.885 126 R CB 2.149 32.439 30.300 -0.016 0.000 1.254 126 R HN 0.835 nan 8.270 nan 0.000 0.465 127 K N 2.186 122.284 120.400 -0.502 0.000 2.402 127 K HA 0.176 4.497 4.320 0.000 0.000 0.285 127 K C -1.127 175.300 176.600 -0.289 0.000 1.054 127 K CA 0.107 55.931 56.287 -0.771 0.000 1.001 127 K CB 0.657 32.699 32.500 -0.765 0.000 0.946 127 K HN 0.242 nan 8.250 nan 0.000 0.473 128 V N 8.325 128.138 119.914 -0.168 0.000 2.325 128 V HA 0.231 4.351 4.120 0.000 0.000 0.280 128 V C -2.055 174.009 176.094 -0.051 0.000 1.016 128 V CA -1.818 60.431 62.300 -0.086 0.000 0.818 128 V CB 1.122 32.918 31.823 -0.045 0.000 1.019 128 V HN 0.836 nan 8.190 nan 0.000 0.434 129 P HA 0.086 nan 4.420 nan 0.000 0.267 129 P C 0.612 177.901 177.300 -0.017 0.000 1.209 129 P CA 0.017 63.098 63.100 -0.031 0.000 0.763 129 P CB 1.380 33.058 31.700 -0.036 0.000 0.816 130 A N 3.476 126.292 122.820 -0.006 0.000 2.248 130 A HA -0.091 4.229 4.320 0.000 0.000 0.210 130 A C 2.026 179.608 177.584 -0.003 0.000 1.174 130 A CA 1.058 53.095 52.037 -0.001 0.000 0.750 130 A CB -1.185 17.818 19.000 0.004 0.000 0.780 130 A HN 0.628 nan 8.150 nan 0.000 0.478 131 S N -1.093 114.602 115.700 -0.008 0.000 2.462 131 S HA -0.115 4.355 4.470 0.000 0.000 0.243 131 S C 0.959 175.555 174.600 -0.007 0.000 1.003 131 S CA 1.053 59.248 58.200 -0.008 0.000 0.970 131 S CB -0.679 62.513 63.200 -0.014 0.000 0.762 131 S HN 1.083 nan 8.310 nan 0.000 0.510 132 S N 0.820 116.516 115.700 -0.006 0.000 3.450 132 S HA -0.124 4.346 4.470 0.000 0.000 0.288 132 S C -0.158 174.439 174.600 -0.005 0.000 1.256 132 S CA 0.543 58.742 58.200 -0.001 0.000 0.910 132 S CB -2.400 60.802 63.200 0.004 0.000 1.090 132 S HN 0.992 nan 8.310 nan 0.000 0.630 133 D N 2.088 122.479 120.400 -0.016 0.000 3.266 133 D HA 0.042 4.682 4.640 0.000 0.000 0.229 133 D C 0.693 176.975 176.300 -0.029 0.000 1.072 133 D CA 0.992 54.976 54.000 -0.026 0.000 1.690 133 D CB -1.128 39.649 40.800 -0.038 0.000 1.185 133 D HN 0.806 nan 8.370 nan 0.000 0.513 134 L N -0.881 120.333 121.223 -0.016 0.000 0.602 134 L HA -0.291 4.049 4.340 0.000 0.000 0.356 134 L C -0.727 176.138 176.870 -0.009 0.000 1.022 134 L CA 0.731 55.564 54.840 -0.012 0.000 1.223 134 L CB -0.362 41.682 42.059 -0.025 0.000 0.024 134 L HN 0.457 nan 8.230 nan 0.000 0.098 135 S N 0.170 115.875 115.700 0.010 0.000 2.546 135 S HA 0.635 5.105 4.470 0.000 0.000 0.272 135 S C 0.243 174.868 174.600 0.043 0.000 1.140 135 S CA -0.019 58.205 58.200 0.040 0.000 0.920 135 S CB 2.403 65.693 63.200 0.149 0.000 1.083 135 S HN 0.960 nan 8.310 nan 0.000 0.476 136 V N 0.836 120.729 119.914 -0.034 0.000 0.466 136 V HA -0.362 3.758 4.120 0.000 0.000 0.092 136 V C 2.135 178.188 176.094 -0.068 0.000 2.464 136 V CA 2.501 64.795 62.300 -0.010 0.000 3.676 136 V CB -1.838 30.065 31.823 0.134 0.000 0.954 136 V HN 1.060 nan 8.190 nan 0.000 1.001 137 A N -0.382 122.411 122.820 -0.045 0.000 1.827 137 A HA 0.045 4.365 4.320 0.000 0.000 0.215 137 A C 2.234 179.756 177.584 -0.103 0.000 1.212 137 A CA 3.639 55.643 52.037 -0.055 0.000 0.624 137 A CB -1.151 17.827 19.000 -0.037 0.000 0.853 137 A HN 1.886 nan 8.150 nan 0.000 0.450 138 A N -1.021 121.730 122.820 -0.114 0.000 2.084 138 A HA -0.074 4.246 4.320 0.000 0.000 0.221 138 A C 1.921 179.353 177.584 -0.254 0.000 1.161 138 A CA 1.734 53.680 52.037 -0.151 0.000 0.653 138 A CB -0.630 18.296 19.000 -0.122 0.000 0.802 138 A HN 0.429 nan 8.150 nan 0.000 0.457 139 I N 0.077 120.451 120.570 -0.326 0.000 2.072 139 I HA -0.161 4.009 4.170 0.000 0.000 0.235 139 I C 2.584 178.431 176.117 -0.451 0.000 1.058 139 I CA 1.823 62.818 61.300 -0.508 0.000 1.320 139 I CB -1.453 36.058 38.000 -0.814 0.000 1.047 139 I HN 0.236 nan 8.210 nan 0.000 0.397 140 S N 0.824 116.408 115.700 -0.193 0.000 2.440 140 S HA -0.113 4.357 4.470 0.000 0.000 0.238 140 S C 2.066 176.644 174.600 -0.036 0.000 1.010 140 S CA 1.023 59.222 58.200 -0.001 0.000 0.972 140 S CB -0.375 62.769 63.200 -0.093 0.000 0.774 140 S HN 0.548 nan 8.310 nan 0.000 0.501 141 A N 1.259 124.001 122.820 -0.130 0.000 1.968 141 A HA 0.090 4.410 4.320 0.000 0.000 0.217 141 A C 2.021 179.526 177.584 -0.132 0.000 1.169 141 A CA 0.949 52.928 52.037 -0.097 0.000 0.638 141 A CB -0.491 18.448 19.000 -0.101 0.000 0.812 141 A HN 0.479 nan 8.150 nan 0.000 0.446 142 M N -1.469 117.959 119.600 -0.286 0.000 2.374 142 M HA -0.015 4.465 4.480 0.000 0.000 0.264 142 M C 1.496 177.622 176.300 -0.290 0.000 1.067 142 M CA 1.178 56.278 55.300 -0.334 0.000 1.103 142 M CB -0.385 31.947 32.600 -0.447 0.000 1.402 142 M HN 0.512 nan 8.290 nan 0.000 0.444 143 F N -0.520 119.440 119.950 0.017 0.000 2.259 143 F HA -0.040 4.487 4.527 0.000 0.000 0.298 143 F C 2.417 178.270 175.800 0.088 0.000 1.088 143 F CA 0.765 58.830 58.000 0.108 0.000 1.358 143 F CB -0.231 38.912 39.000 0.238 0.000 1.040 143 F HN 0.114 nan 8.300 nan 0.000 0.505 144 A N 0.010 122.946 122.820 0.193 0.000 2.063 144 A HA -0.054 4.266 4.320 0.000 0.000 0.211 144 A C 1.654 179.265 177.584 0.046 0.000 1.177 144 A CA 0.827 52.935 52.037 0.117 0.000 0.759 144 A CB -0.505 18.549 19.000 0.091 0.000 0.857 144 A HN 0.362 nan 8.150 nan 0.000 0.468 145 D N -0.255 120.149 120.400 0.007 0.000 2.351 145 D HA 0.051 4.691 4.640 0.000 0.000 0.216 145 D C 1.256 177.546 176.300 -0.017 0.000 0.968 145 D CA 1.092 55.082 54.000 -0.016 0.000 0.899 145 D CB -0.985 39.790 40.800 -0.042 0.000 0.907 145 D HN 0.859 nan 8.370 nan 0.000 0.514 146 G N -0.264 108.530 108.800 -0.011 0.000 2.198 146 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 146 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 146 G C 1.015 175.889 174.900 -0.043 0.000 1.025 146 G CA 0.838 45.925 45.100 -0.021 0.000 0.769 146 G HN 0.801 nan 8.290 nan 0.000 0.507 147 A N -0.978 121.806 122.820 -0.060 0.000 1.887 147 A HA 0.662 4.982 4.320 0.000 0.000 0.212 147 A C 1.532 179.041 177.584 -0.125 0.000 1.198 147 A CA 2.024 54.017 52.037 -0.074 0.000 0.628 147 A CB 0.215 19.169 19.000 -0.076 0.000 0.847 147 A HN 0.995 nan 8.150 nan 0.000 0.449 148 S N -0.363 115.234 115.700 -0.171 0.000 2.599 148 S HA 0.586 5.056 4.470 0.000 0.000 0.294 148 S C -2.912 171.540 174.600 -0.247 0.000 1.094 148 S CA -1.079 56.925 58.200 -0.326 0.000 0.931 148 S CB 1.459 64.470 63.200 -0.315 0.000 1.093 148 S HN 0.084 nan 8.310 nan 0.000 0.488 149 P HA 0.198 nan 4.420 nan 0.000 0.265 149 P C -1.328 175.940 177.300 -0.053 0.000 1.193 149 P CA -0.159 62.842 63.100 -0.164 0.000 0.765 149 P CB 0.316 31.910 31.700 -0.177 0.000 0.823 150 V N 4.753 124.657 119.914 -0.016 0.000 2.459 150 V HA 0.387 4.507 4.120 0.000 0.000 0.295 150 V C 0.104 176.173 176.094 -0.041 0.000 1.029 150 V CA -0.600 61.715 62.300 0.026 0.000 0.874 150 V CB 1.563 33.407 31.823 0.036 0.000 0.985 150 V HN 0.394 nan 8.190 nan 0.000 0.438 151 L N 5.320 126.537 121.223 -0.011 0.000 2.334 151 L HA 0.817 5.157 4.340 0.000 0.000 0.270 151 L C -0.670 176.135 176.870 -0.108 0.000 1.018 151 L CA -0.187 54.638 54.840 -0.024 0.000 0.811 151 L CB 2.179 44.270 42.059 0.053 0.000 1.271 151 L HN 0.448 nan 8.230 nan 0.000 0.443 152 V N 3.534 123.386 119.914 -0.104 0.000 2.516 152 V HA 0.253 4.373 4.120 0.000 0.000 0.271 152 V C -1.230 174.884 176.094 0.034 0.000 0.992 152 V CA -0.533 61.660 62.300 -0.177 0.000 0.857 152 V CB 0.657 32.216 31.823 -0.439 0.000 1.047 152 V HN 0.569 nan 8.190 nan 0.000 0.455 153 Y N 3.215 123.543 120.300 0.047 0.000 2.313 153 Y HA 0.632 5.182 4.550 0.000 0.000 0.332 153 Y C 0.225 176.274 175.900 0.248 0.000 1.071 153 Y CA 0.069 58.247 58.100 0.130 0.000 1.169 153 Y CB 1.544 40.063 38.460 0.097 0.000 1.192 153 Y HN 0.689 nan 8.280 nan 0.000 0.487 154 Q N 4.468 124.219 119.800 -0.082 0.000 2.289 154 Q HA 0.224 4.564 4.340 0.000 0.000 0.270 154 Q C -1.781 174.209 176.000 -0.015 0.000 1.038 154 Q CA -1.067 54.780 55.803 0.074 0.000 0.812 154 Q CB 1.344 30.078 28.738 -0.007 0.000 1.300 154 Q HN 0.694 nan 8.270 nan 0.000 0.427 155 Y N 2.632 122.835 120.300 -0.160 0.000 2.729 155 Y HA 0.314 4.864 4.550 0.000 0.000 0.331 155 Y C -0.837 174.968 175.900 -0.157 0.000 1.208 155 Y CA 0.018 57.939 58.100 -0.298 0.000 1.521 155 Y CB 0.397 38.528 38.460 -0.548 0.000 1.233 155 Y HN 0.592 nan 8.280 nan 0.000 0.539 156 A N 6.301 128.534 122.820 -0.979 0.000 2.276 156 A HA 0.607 4.927 4.320 0.000 0.000 0.300 156 A C 1.128 177.891 177.584 -1.368 0.000 1.235 156 A CA -0.113 51.399 52.037 -0.875 0.000 0.867 156 A CB 0.274 19.024 19.000 -0.417 0.000 1.137 156 A HN 1.224 nan 8.150 nan 0.000 0.527 157 A N 2.406 124.693 122.820 -0.889 0.000 1.883 157 A HA -0.135 4.185 4.320 0.000 0.000 0.217 157 A C 2.361 179.819 177.584 -0.209 0.000 1.186 157 A CA 2.482 54.272 52.037 -0.411 0.000 0.624 157 A CB -1.021 17.897 19.000 -0.137 0.000 0.822 157 A HN 1.396 nan 8.150 nan 0.000 0.444 158 S N -1.384 114.187 115.700 -0.214 0.000 2.400 158 S HA 0.295 4.765 4.470 0.000 0.000 0.232 158 S C 1.223 175.765 174.600 -0.097 0.000 1.025 158 S CA 1.225 59.351 58.200 -0.124 0.000 0.993 158 S CB -0.401 62.726 63.200 -0.122 0.000 0.808 158 S HN 1.375 nan 8.310 nan 0.000 0.478 159 G N -0.128 108.589 108.800 -0.139 0.000 2.623 159 G HA2 0.416 4.376 3.960 0.000 0.000 0.085 159 G HA3 0.416 4.376 3.960 0.000 0.000 0.085 159 G C -1.703 173.186 174.900 -0.019 0.000 1.116 159 G CA -0.074 44.993 45.100 -0.055 0.000 1.200 159 G HN 0.301 nan 8.290 nan 0.000 0.556 160 V N 1.428 121.339 119.914 -0.005 0.000 2.588 160 V HA 0.526 4.646 4.120 0.000 0.000 0.304 160 V C -0.008 176.103 176.094 0.029 0.000 1.042 160 V CA -0.480 61.877 62.300 0.096 0.000 0.877 160 V CB 1.581 33.462 31.823 0.097 0.000 0.996 160 V HN 0.790 nan 8.190 nan 0.000 0.425 161 Q N 3.638 123.463 119.800 0.042 0.000 2.242 161 Q HA 0.176 4.516 4.340 0.000 0.000 0.284 161 Q C 1.197 177.327 176.000 0.217 0.000 1.130 161 Q CA 0.628 56.410 55.803 -0.035 0.000 0.940 161 Q CB 1.156 29.628 28.738 -0.443 0.000 1.146 161 Q HN 0.946 nan 8.270 nan 0.000 0.388 162 A N 4.679 127.562 122.820 0.105 0.000 1.933 162 A HA -0.182 4.139 4.320 0.000 0.000 0.218 162 A C 1.187 178.981 177.584 0.349 0.000 1.175 162 A CA 1.339 53.475 52.037 0.166 0.000 0.628 162 A CB -0.359 18.670 19.000 0.048 0.000 0.814 162 A HN 0.908 nan 8.150 nan 0.000 0.444 163 N N 1.265 120.110 118.700 0.241 0.000 2.549 163 N HA -0.042 4.698 4.740 0.000 0.000 0.267 163 N C -0.165 175.555 175.510 0.349 0.000 1.182 163 N CA 0.343 53.525 53.050 0.219 0.000 1.019 163 N CB 0.026 38.578 38.487 0.109 0.000 1.380 163 N HN 0.508 nan 8.380 nan 0.000 0.505 164 N N 2.217 121.114 118.700 0.328 0.000 2.235 164 N HA 0.005 4.745 4.740 0.000 0.000 0.209 164 N C -0.785 174.695 175.510 -0.050 0.000 1.122 164 N CA -0.126 53.015 53.050 0.151 0.000 0.845 164 N CB 0.206 38.555 38.487 -0.230 0.000 1.004 164 N HN 0.595 nan 8.380 nan 0.000 0.499 165 K N -0.637 119.769 120.400 0.011 0.000 2.575 165 K HA 0.542 4.862 4.320 0.000 0.000 0.279 165 K C -1.483 175.118 176.600 0.001 0.000 0.969 165 K CA -1.172 55.096 56.287 -0.032 0.000 0.868 165 K CB 1.501 33.948 32.500 -0.088 0.000 1.457 165 K HN 0.008 nan 8.250 nan 0.000 0.426 166 L N -0.305 120.922 121.223 0.007 0.000 2.365 166 L HA 0.711 5.051 4.340 0.000 0.000 0.273 166 L C -1.499 175.395 176.870 0.040 0.000 1.000 166 L CA -0.797 54.059 54.840 0.026 0.000 0.819 166 L CB 1.844 43.928 42.059 0.041 0.000 1.284 166 L HN 0.720 nan 8.230 nan 0.000 0.418 167 L N 4.585 125.836 121.223 0.047 0.000 2.324 167 L HA 0.466 4.806 4.340 0.000 0.000 0.274 167 L C -1.478 175.475 176.870 0.138 0.000 1.012 167 L CA -0.303 54.575 54.840 0.062 0.000 0.859 167 L CB 0.882 42.950 42.059 0.016 0.000 1.224 167 L HN 0.715 nan 8.230 nan 0.000 0.429 168 Y N 4.424 124.730 120.300 0.009 0.000 2.367 168 Y HA 0.375 4.925 4.550 0.000 0.000 0.342 168 Y C -0.559 175.357 175.900 0.026 0.000 0.979 168 Y CA -1.385 56.731 58.100 0.027 0.000 1.161 168 Y CB 0.744 39.236 38.460 0.053 0.000 1.155 168 Y HN 0.628 nan 8.280 nan 0.000 0.503 169 D N 7.029 127.627 120.400 0.329 0.000 2.359 169 D HA 0.170 4.810 4.640 0.000 0.000 0.230 169 D C 0.005 176.334 176.300 0.048 0.000 1.118 169 D CA -0.299 53.757 54.000 0.094 0.000 0.844 169 D CB 0.638 41.482 40.800 0.074 0.000 1.059 169 D HN 0.716 nan 8.370 nan 0.000 0.493 170 L N 2.051 123.209 121.223 -0.108 0.000 2.818 170 L HA 0.226 4.566 4.340 0.000 0.000 0.243 170 L C 2.016 178.883 176.870 -0.004 0.000 1.185 170 L CA -0.416 54.392 54.840 -0.052 0.000 0.988 170 L CB -0.303 41.684 42.059 -0.119 0.000 1.292 170 L HN 0.226 nan 8.230 nan 0.000 0.519 171 S N 1.390 117.083 115.700 -0.011 0.000 2.381 171 S HA -0.362 4.108 4.470 0.000 0.000 0.230 171 S C 2.227 176.838 174.600 0.019 0.000 1.052 171 S CA 1.567 59.764 58.200 -0.004 0.000 1.068 171 S CB -0.806 62.374 63.200 -0.033 0.000 0.918 171 S HN 0.553 nan 8.310 nan 0.000 0.448 172 A N 2.144 124.980 122.820 0.026 0.000 1.958 172 A HA -0.069 4.251 4.320 0.000 0.000 0.221 172 A C 2.255 179.862 177.584 0.038 0.000 1.178 172 A CA 1.999 54.056 52.037 0.032 0.000 0.642 172 A CB -0.861 18.163 19.000 0.041 0.000 0.816 172 A HN 0.726 nan 8.150 nan 0.000 0.453 173 M N -0.654 118.974 119.600 0.046 0.000 2.571 173 M HA 0.181 4.661 4.480 0.000 0.000 0.235 173 M C -0.262 176.068 176.300 0.050 0.000 1.216 173 M CA -0.293 55.037 55.300 0.051 0.000 0.979 173 M CB 0.299 32.939 32.600 0.066 0.000 1.616 173 M HN 0.147 nan 8.290 nan 0.000 0.469 174 R N 0.487 121.015 120.500 0.046 0.000 3.038 174 R HA -0.155 4.185 4.340 0.000 0.000 0.242 174 R C -0.421 175.907 176.300 0.046 0.000 0.866 174 R CA 0.722 56.851 56.100 0.049 0.000 0.601 174 R CB -2.370 27.956 30.300 0.043 0.000 1.107 174 R HN 0.540 nan 8.270 nan 0.000 0.492 175 A N 1.104 123.949 122.820 0.042 0.000 2.293 175 A HA 0.583 4.903 4.320 0.000 0.000 0.302 175 A C 0.315 177.906 177.584 0.011 0.000 1.119 175 A CA -0.309 51.744 52.037 0.026 0.000 0.823 175 A CB 0.839 19.842 19.000 0.006 0.000 1.097 175 A HN 0.464 nan 8.150 nan 0.000 0.491 176 D N -0.503 119.893 120.400 -0.006 0.000 2.523 176 D HA 0.390 5.030 4.640 0.000 0.000 0.236 176 D C 0.896 177.170 176.300 -0.044 0.000 1.094 176 D CA -0.771 53.221 54.000 -0.015 0.000 0.942 176 D CB 0.343 41.138 40.800 -0.008 0.000 1.447 176 D HN 0.212 nan 8.370 nan 0.000 0.479 177 I N 0.401 120.939 120.570 -0.054 0.000 2.285 177 I HA -0.274 3.896 4.170 0.000 0.000 0.253 177 I C 2.088 178.175 176.117 -0.049 0.000 1.104 177 I CA 1.950 63.209 61.300 -0.068 0.000 1.372 177 I CB -1.247 36.690 38.000 -0.106 0.000 1.057 177 I HN 0.698 nan 8.210 nan 0.000 0.431 178 G N 2.104 110.884 108.800 -0.033 0.000 2.511 178 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 178 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 178 G C 0.951 175.849 174.900 -0.004 0.000 1.218 178 G CA 1.208 46.299 45.100 -0.016 0.000 0.788 178 G HN 0.502 nan 8.290 nan 0.000 0.560 179 D N 0.601 121.004 120.400 0.005 0.000 2.403 179 D HA -0.062 4.578 4.640 0.000 0.000 0.227 179 D C 2.166 178.476 176.300 0.017 0.000 0.995 179 D CA 0.312 54.343 54.000 0.053 0.000 0.928 179 D CB -0.057 40.812 40.800 0.115 0.000 0.887 179 D HN 0.136 nan 8.370 nan 0.000 0.529 180 M N 0.226 119.773 119.600 -0.088 0.000 2.358 180 M HA -0.016 4.464 4.480 0.000 0.000 0.264 180 M C 1.508 177.813 176.300 0.008 0.000 1.064 180 M CA 0.986 56.194 55.300 -0.154 0.000 1.093 180 M CB -0.450 32.069 32.600 -0.136 0.000 1.401 180 M HN -0.056 nan 8.290 nan 0.000 0.440 181 R N 0.632 121.159 120.500 0.044 0.000 2.189 181 R HA -0.037 4.303 4.340 0.000 0.000 0.223 181 R C 1.893 178.264 176.300 0.119 0.000 1.092 181 R CA 0.905 57.044 56.100 0.065 0.000 0.989 181 R CB -0.547 29.779 30.300 0.043 0.000 0.876 181 R HN 0.413 nan 8.270 nan 0.000 0.457 182 K N -0.900 119.621 120.400 0.201 0.000 2.366 182 K HA -0.011 4.309 4.320 0.000 0.000 0.198 182 K C -0.229 176.542 176.600 0.286 0.000 1.044 182 K CA 0.600 57.024 56.287 0.228 0.000 0.973 182 K CB 0.116 32.755 32.500 0.232 0.000 0.767 182 K HN 0.075 nan 8.250 nan 0.000 0.475 183 Y N 0.229 120.539 120.300 0.016 0.000 2.453 183 Y HA 0.557 5.107 4.550 0.000 0.000 0.326 183 Y C 0.175 176.093 175.900 0.030 0.000 1.186 183 Y CA -1.926 56.191 58.100 0.028 0.000 1.200 183 Y CB 1.368 39.845 38.460 0.029 0.000 1.247 183 Y HN -0.134 nan 8.280 nan 0.000 0.482 184 A N 0.635 123.574 122.820 0.197 0.000 2.572 184 A HA 0.731 5.051 4.320 0.000 0.000 0.295 184 A C -1.744 175.921 177.584 0.134 0.000 1.072 184 A CA -0.727 51.384 52.037 0.123 0.000 0.691 184 A CB 1.064 20.100 19.000 0.061 0.000 1.291 184 A HN 0.452 nan 8.150 nan 0.000 0.404 185 V N 1.774 121.764 119.914 0.126 0.000 2.509 185 V HA 0.465 4.585 4.120 0.000 0.000 0.284 185 V C -0.284 175.926 176.094 0.194 0.000 1.047 185 V CA -0.106 62.298 62.300 0.173 0.000 0.952 185 V CB 1.113 33.057 31.823 0.201 0.000 0.988 185 V HN 0.683 nan 8.190 nan 0.000 0.469 186 L N 4.943 126.314 121.223 0.247 0.000 2.346 186 L HA 0.711 5.051 4.340 0.000 0.000 0.274 186 L C -0.842 176.317 176.870 0.482 0.000 1.007 186 L CA -0.698 54.349 54.840 0.344 0.000 0.818 186 L CB 2.186 44.356 42.059 0.186 0.000 1.284 186 L HN 0.329 nan 8.230 nan 0.000 0.424 187 V N 2.564 122.828 119.914 0.584 0.000 2.501 187 V HA 0.173 4.293 4.120 0.000 0.000 0.277 187 V C -1.173 175.228 176.094 0.513 0.000 1.004 187 V CA -0.556 62.046 62.300 0.503 0.000 0.862 187 V CB 1.252 33.294 31.823 0.365 0.000 1.035 187 V HN 0.521 nan 8.190 nan 0.000 0.448 188 Y N 3.892 124.444 120.300 0.420 0.000 2.404 188 Y HA 0.550 5.100 4.550 0.000 0.000 0.344 188 Y C 0.717 176.700 175.900 0.139 0.000 0.995 188 Y CA 0.174 58.443 58.100 0.283 0.000 1.201 188 Y CB 1.425 39.990 38.460 0.176 0.000 1.151 188 Y HN 0.597 nan 8.280 nan 0.000 0.517 189 S N 5.761 121.192 115.700 -0.450 0.000 2.523 189 S HA 0.190 4.660 4.470 0.000 0.000 0.275 189 S C 0.860 175.086 174.600 -0.623 0.000 1.281 189 S CA -0.515 57.494 58.200 -0.319 0.000 1.050 189 S CB 0.964 64.059 63.200 -0.175 0.000 0.937 189 S HN 0.998 nan 8.310 nan 0.000 0.492 190 K N 2.351 122.619 120.400 -0.219 0.000 2.214 190 K HA 0.117 4.437 4.320 0.000 0.000 0.201 190 K C 0.132 176.707 176.600 -0.043 0.000 1.049 190 K CA 0.883 57.107 56.287 -0.105 0.000 0.978 190 K CB 0.116 32.666 32.500 0.083 0.000 0.842 190 K HN 0.713 nan 8.250 nan 0.000 0.474 191 D N -0.723 119.676 120.400 -0.002 0.000 2.448 191 D HA -0.017 4.624 4.640 0.000 0.000 0.256 191 D C 0.639 176.938 176.300 -0.002 0.000 1.108 191 D CA 0.114 54.117 54.000 0.005 0.000 0.848 191 D CB 0.419 41.237 40.800 0.030 0.000 1.281 191 D HN 0.108 nan 8.370 nan 0.000 0.509 192 D N 1.061 121.464 120.400 0.004 0.000 2.237 192 D HA 0.402 5.042 4.640 0.000 0.000 0.267 192 D C -0.368 175.926 176.300 -0.010 0.000 1.226 192 D CA 1.227 55.229 54.000 0.004 0.000 0.947 192 D CB 0.500 41.320 40.800 0.033 0.000 0.941 192 D HN 0.030 nan 8.370 nan 0.000 0.333 193 A N -0.378 122.439 122.820 -0.005 0.000 1.121 193 A HA 0.159 4.479 4.320 0.000 0.000 0.197 193 A C -0.928 176.658 177.584 0.004 0.000 1.517 193 A CA -0.538 51.487 52.037 -0.021 0.000 1.344 193 A CB -1.545 17.443 19.000 -0.020 0.000 0.355 193 A HN 0.346 nan 8.150 nan 0.000 0.640 194 L N 2.483 123.715 121.223 0.016 0.000 2.894 194 L HA 0.037 4.377 4.340 0.000 0.000 0.286 194 L C 0.761 177.635 176.870 0.007 0.000 1.077 194 L CA 1.109 55.973 54.840 0.041 0.000 1.070 194 L CB -0.072 41.997 42.059 0.016 0.000 1.470 194 L HN 0.603 nan 8.230 nan 0.000 0.452 195 E N 2.418 122.634 120.200 0.026 0.000 2.392 195 E HA 0.099 4.449 4.350 0.000 0.000 0.259 195 E C 0.268 176.864 176.600 -0.008 0.000 1.108 195 E CA 0.087 56.491 56.400 0.005 0.000 0.916 195 E CB 0.412 30.120 29.700 0.013 0.000 0.989 195 E HN 0.620 nan 8.360 nan 0.000 0.432 196 T N 0.946 115.488 114.554 -0.021 0.000 2.792 196 T HA 0.029 4.379 4.350 0.000 0.000 0.286 196 T C -0.270 174.419 174.700 -0.018 0.000 0.970 196 T CA -0.460 61.621 62.100 -0.032 0.000 1.187 196 T CB -0.135 68.718 68.868 -0.026 0.000 0.915 196 T HN 0.406 nan 8.240 nan 0.000 0.529 197 D N 2.373 122.757 120.400 -0.027 0.000 3.992 197 D HA -0.110 4.530 4.640 0.000 0.000 0.250 197 D C -0.511 175.806 176.300 0.028 0.000 1.040 197 D CA 0.375 54.370 54.000 -0.008 0.000 1.125 197 D CB -1.163 39.637 40.800 -0.000 0.000 0.900 197 D HN 0.972 nan 8.370 nan 0.000 0.410 198 E N 0.745 120.959 120.200 0.022 0.000 3.683 198 E HA 0.376 4.726 4.350 0.000 0.000 0.388 198 E C -0.814 175.728 176.600 -0.096 0.000 1.016 198 E CA -0.911 55.543 56.400 0.090 0.000 0.784 198 E CB 0.955 30.813 29.700 0.263 0.000 1.309 198 E HN 0.225 nan 8.360 nan 0.000 0.485 199 L N 0.842 121.952 121.223 -0.189 0.000 0.604 199 L HA -0.158 4.182 4.340 0.000 0.000 0.358 199 L C -1.510 175.263 176.870 -0.162 0.000 1.004 199 L CA 0.228 54.912 54.840 -0.260 0.000 1.222 199 L CB -0.148 41.719 42.059 -0.320 0.000 0.183 199 L HN 0.492 nan 8.230 nan 0.000 0.139 200 V N 4.812 124.641 119.914 -0.141 0.000 2.610 200 V HA 0.440 4.560 4.120 0.000 0.000 0.288 200 V C -0.079 175.991 176.094 -0.040 0.000 1.055 200 V CA -0.592 61.647 62.300 -0.101 0.000 0.902 200 V CB 1.516 33.311 31.823 -0.047 0.000 1.030 200 V HN 0.577 nan 8.190 nan 0.000 0.448 201 L N 3.893 125.077 121.223 -0.065 0.000 2.439 201 L HA 0.682 5.022 4.340 0.000 0.000 0.261 201 L C -0.374 176.530 176.870 0.057 0.000 1.153 201 L CA -0.465 54.389 54.840 0.024 0.000 0.808 201 L CB 0.535 42.602 42.059 0.014 0.000 1.126 201 L HN 0.587 nan 8.230 nan 0.000 0.460 202 H N -0.352 118.679 119.070 -0.065 0.000 2.771 202 H HA 0.516 5.072 4.556 0.000 0.000 0.361 202 H C -1.157 174.162 175.328 -0.015 0.000 1.108 202 H CA -0.588 55.438 56.048 -0.037 0.000 1.201 202 H CB 2.108 31.833 29.762 -0.062 0.000 1.681 202 H HN 0.192 nan 8.280 nan 0.000 0.534 203 V N 3.767 123.754 119.914 0.121 0.000 2.334 203 V HA 0.227 4.347 4.120 0.000 0.000 0.281 203 V C -0.690 175.459 176.094 0.092 0.000 1.016 203 V CA -0.830 61.525 62.300 0.091 0.000 0.832 203 V CB 1.077 32.950 31.823 0.082 0.000 0.999 203 V HN 0.724 nan 8.190 nan 0.000 0.439 204 D N 5.737 126.175 120.400 0.063 0.000 2.373 204 D HA 0.421 5.061 4.640 0.000 0.000 0.227 204 D C -0.198 176.145 176.300 0.072 0.000 1.091 204 D CA -0.178 53.874 54.000 0.087 0.000 0.840 204 D CB 2.199 42.982 40.800 -0.029 0.000 1.060 204 D HN 0.337 nan 8.370 nan 0.000 0.502 205 I N 1.790 122.429 120.570 0.114 0.000 2.308 205 I HA 0.015 4.186 4.170 0.000 0.000 0.293 205 I C 0.980 177.145 176.117 0.080 0.000 1.078 205 I CA -0.257 61.093 61.300 0.085 0.000 1.292 205 I CB 0.482 38.542 38.000 0.100 0.000 1.423 205 I HN 0.217 nan 8.210 nan 0.000 0.493 206 E N 8.187 128.423 120.200 0.059 0.000 2.290 206 E HA 0.194 4.545 4.350 0.000 0.000 0.277 206 E C -0.664 176.013 176.600 0.130 0.000 1.035 206 E CA -0.170 56.267 56.400 0.061 0.000 0.873 206 E CB 0.576 30.320 29.700 0.074 0.000 1.029 206 E HN 0.679 nan 8.360 nan 0.000 0.419 207 H N 1.296 120.498 119.070 0.220 0.000 2.947 207 H HA 0.298 4.854 4.556 0.000 0.000 0.290 207 H C -0.780 174.425 175.328 -0.205 0.000 1.430 207 H CA -1.164 54.950 56.048 0.111 0.000 1.189 207 H CB 0.547 30.306 29.762 -0.005 0.000 1.875 207 H HN 0.424 nan 8.280 nan 0.000 0.568 208 Q N 0.835 120.501 119.800 -0.222 0.000 2.354 208 Q HA 0.181 4.521 4.340 0.000 0.000 0.244 208 Q C -0.031 175.923 176.000 -0.076 0.000 0.969 208 Q CA -0.679 54.780 55.803 -0.573 0.000 0.885 208 Q CB 1.461 29.890 28.738 -0.515 0.000 1.241 208 Q HN 0.353 nan 8.270 nan 0.000 0.461 209 R N 1.408 121.816 120.500 -0.154 0.000 2.585 209 R HA 0.090 4.430 4.340 0.000 0.000 0.275 209 R C -0.995 175.239 176.300 -0.110 0.000 1.018 209 R CA 0.492 56.547 56.100 -0.075 0.000 1.072 209 R CB 0.177 30.427 30.300 -0.084 0.000 0.953 209 R HN 0.517 nan 8.270 nan 0.000 0.419 210 I N 7.148 127.624 120.570 -0.156 0.000 2.354 210 I HA 0.336 4.506 4.170 0.000 0.000 0.292 210 I C -1.480 174.471 176.117 -0.277 0.000 0.989 210 I CA -2.383 58.713 61.300 -0.339 0.000 1.188 210 I CB 1.658 39.298 38.000 -0.600 0.000 1.342 210 I HN 0.713 nan 8.210 nan 0.000 0.457 211 P HA 0.054 nan 4.420 nan 0.000 0.269 211 P C -0.586 176.643 177.300 -0.118 0.000 1.217 211 P CA -0.054 62.977 63.100 -0.115 0.000 0.783 211 P CB 0.447 32.127 31.700 -0.033 0.000 0.898 212 T N -2.106 112.408 114.554 -0.067 0.000 2.912 212 T HA 0.312 4.662 4.350 0.000 0.000 0.326 212 T C 0.228 174.916 174.700 -0.021 0.000 1.080 212 T CA -0.724 61.346 62.100 -0.050 0.000 1.000 212 T CB 0.386 69.223 68.868 -0.051 0.000 1.008 212 T HN 0.400 nan 8.240 nan 0.000 0.473 213 S N 2.064 117.762 115.700 -0.004 0.000 2.580 213 S HA 0.511 4.981 4.470 0.000 0.000 0.266 213 S C 0.948 175.549 174.600 0.001 0.000 1.354 213 S CA -0.174 58.031 58.200 0.007 0.000 1.008 213 S CB -0.024 63.190 63.200 0.023 0.000 0.898 213 S HN 1.078 nan 8.310 nan 0.000 0.555 214 G N 1.664 110.466 108.800 0.003 0.000 3.678 214 G HA2 0.560 4.520 3.960 0.000 0.000 0.344 214 G HA3 0.560 4.520 3.960 0.000 0.000 0.344 214 G C -1.106 173.795 174.900 0.002 0.000 1.450 214 G CA -0.326 44.775 45.100 0.001 0.000 1.078 214 G HN 1.210 nan 8.290 nan 0.000 0.474 215 V N 0.119 120.034 119.914 0.002 0.000 2.903 215 V HA 0.448 4.568 4.120 0.000 0.000 0.289 215 V C -0.492 175.603 176.094 0.002 0.000 1.355 215 V CA -1.332 60.969 62.300 0.002 0.000 0.953 215 V CB 1.333 33.158 31.823 0.004 0.000 1.102 215 V HN 0.447 nan 8.190 nan 0.000 0.435 216 L N 4.804 126.027 121.223 0.001 0.000 2.462 216 L HA 0.494 4.834 4.340 0.000 0.000 0.272 216 L C -1.789 175.082 176.870 0.001 0.000 1.166 216 L CA -0.466 54.374 54.840 0.000 0.000 0.880 216 L CB 1.109 43.168 42.059 -0.000 0.000 1.142 216 L HN 0.682 nan 8.230 nan 0.000 0.473 217 P HA 0.060 nan 4.420 nan 0.000 0.271 217 P C -0.177 177.123 177.300 -0.000 0.000 1.233 217 P CA -0.484 62.617 63.100 0.001 0.000 0.789 217 P CB 0.476 32.177 31.700 0.001 0.000 0.951 218 V N 0.000 119.913 119.914 -0.001 0.000 2.409 218 V HA 0.000 4.120 4.120 0.000 0.000 0.244 218 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 218 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 218 V HN 0.000 nan 8.190 nan 0.000 0.556