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 3gkf_1_T DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.915 174.900 0.025 0.000 0.946 10 G CA 0.000 45.118 45.100 0.030 0.000 0.502 11 K N 0.733 121.167 120.400 0.056 0.000 2.182 11 K HA 0.495 4.815 4.320 0.001 0.000 0.262 11 K C -1.578 175.051 176.600 0.048 0.000 0.957 11 K CA -0.760 55.538 56.287 0.019 0.000 0.842 11 K CB 1.915 34.460 32.500 0.075 0.000 1.099 11 K HN 0.058 nan 8.250 nan 0.000 0.438 12 D N 2.558 122.909 120.400 -0.081 0.000 2.440 12 D HA 0.197 4.838 4.640 0.001 0.000 0.239 12 D C -0.446 175.785 176.300 -0.116 0.000 1.084 12 D CA -0.446 53.549 54.000 -0.009 0.000 0.843 12 D CB 0.505 41.298 40.800 -0.011 0.000 1.097 12 D HN 0.362 nan 8.370 nan 0.000 0.531 13 F N 2.034 121.985 119.950 0.002 0.000 2.765 13 F HA 0.191 4.719 4.527 0.001 0.000 0.302 13 F C 1.386 177.188 175.800 0.003 0.000 1.111 13 F CA -0.484 57.518 58.000 0.002 0.000 1.359 13 F CB 0.070 39.071 39.000 0.001 0.000 1.097 13 F HN 0.322 nan 8.300 nan 0.000 0.577 14 R N 1.345 121.932 120.500 0.144 0.000 3.188 14 R HA -0.225 4.115 4.340 0.001 0.000 0.247 14 R C 0.665 177.021 176.300 0.094 0.000 0.918 14 R CA 0.845 56.998 56.100 0.087 0.000 0.629 14 R CB -2.213 28.116 30.300 0.049 0.000 1.087 14 R HN 0.421 nan 8.270 nan 0.000 0.462 15 T N -2.185 112.430 114.554 0.101 0.000 2.929 15 T HA -0.178 4.172 4.350 0.001 0.000 0.271 15 T C 1.255 175.981 174.700 0.044 0.000 1.085 15 T CA 1.036 63.178 62.100 0.068 0.000 1.125 15 T CB -0.257 68.637 68.868 0.044 0.000 0.874 15 T HN 0.634 nan 8.240 nan 0.000 0.494 16 D N 0.622 121.046 120.400 0.040 0.000 2.348 16 D HA -0.064 4.576 4.640 0.001 0.000 0.216 16 D C 0.920 177.236 176.300 0.027 0.000 0.970 16 D CA 0.395 54.412 54.000 0.028 0.000 0.889 16 D CB -0.150 40.665 40.800 0.025 0.000 0.912 16 D HN 0.418 nan 8.370 nan 0.000 0.524 17 Q N 1.175 120.994 119.800 0.033 0.000 2.339 17 Q HA 0.334 4.674 4.340 0.001 0.000 0.268 17 Q C -2.647 173.373 176.000 0.033 0.000 1.027 17 Q CA -1.858 53.963 55.803 0.029 0.000 0.759 17 Q CB 2.550 31.305 28.738 0.027 0.000 1.244 17 Q HN 0.046 nan 8.270 nan 0.000 0.464 18 P HA 0.082 nan 4.420 nan 0.000 0.294 18 P C -1.084 176.233 177.300 0.029 0.000 1.294 18 P CA -0.508 62.609 63.100 0.029 0.000 0.827 18 P CB 1.118 32.831 31.700 0.023 0.000 0.992 19 Q N 2.693 122.513 119.800 0.032 0.000 2.315 19 Q HA 0.042 4.382 4.340 0.001 0.000 0.289 19 Q C -0.754 175.263 176.000 0.029 0.000 1.044 19 Q CA 0.605 56.427 55.803 0.032 0.000 0.920 19 Q CB 0.404 29.163 28.738 0.035 0.000 1.214 19 Q HN 0.331 nan 8.270 nan 0.000 0.392 20 K N 3.086 123.504 120.400 0.029 0.000 2.426 20 K HA 0.361 4.681 4.320 0.001 0.000 0.251 20 K C -1.278 175.342 176.600 0.034 0.000 0.941 20 K CA -0.875 55.429 56.287 0.028 0.000 0.808 20 K CB 1.304 33.819 32.500 0.025 0.000 1.265 20 K HN 0.606 nan 8.250 nan 0.000 0.432 21 N N 2.393 121.113 118.700 0.034 0.000 2.458 21 N HA 0.219 4.959 4.740 0.001 0.000 0.270 21 N C -0.758 174.779 175.510 0.046 0.000 1.102 21 N CA -0.233 52.843 53.050 0.043 0.000 0.967 21 N CB 0.474 38.985 38.487 0.041 0.000 1.078 21 N HN 0.395 nan 8.380 nan 0.000 0.471 22 I N 4.115 124.720 120.570 0.058 0.000 2.452 22 I HA 0.130 4.300 4.170 0.001 0.000 0.287 22 I C -1.500 174.662 176.117 0.076 0.000 1.079 22 I CA -1.212 60.125 61.300 0.061 0.000 1.387 22 I CB 0.020 38.061 38.000 0.069 0.000 1.404 22 I HN 0.377 nan 8.210 nan 0.000 0.522 23 P HA 0.077 nan 4.420 nan 0.000 0.269 23 P C -0.970 176.394 177.300 0.108 0.000 1.215 23 P CA -0.178 62.963 63.100 0.068 0.000 0.780 23 P CB 0.331 32.045 31.700 0.024 0.000 0.898 24 F N 1.710 121.635 119.950 -0.043 0.000 2.375 24 F HA 0.262 4.789 4.527 0.001 0.000 0.361 24 F C 1.220 176.979 175.800 -0.069 0.000 1.117 24 F CA -0.276 57.685 58.000 -0.064 0.000 1.037 24 F CB 0.980 39.933 39.000 -0.079 0.000 1.192 24 F HN 0.303 nan 8.300 nan 0.000 0.452 25 T N 2.793 117.083 114.554 -0.440 0.000 3.044 25 T HA 0.115 4.466 4.350 0.001 0.000 0.250 25 T C 0.657 175.154 174.700 -0.338 0.000 1.081 25 T CA -0.171 61.758 62.100 -0.284 0.000 1.040 25 T CB -0.196 68.541 68.868 -0.219 0.000 0.962 25 T HN 0.364 nan 8.240 nan 0.000 0.506 26 L N 2.902 123.770 121.223 -0.591 0.000 2.578 26 L HA 0.169 4.510 4.340 0.001 0.000 0.279 26 L C 0.555 177.285 176.870 -0.233 0.000 1.227 26 L CA -0.043 54.537 54.840 -0.432 0.000 0.900 26 L CB -0.032 41.745 42.059 -0.470 0.000 1.144 26 L HN 0.213 nan 8.230 nan 0.000 0.496 27 K N 4.709 124.965 120.400 -0.240 0.000 2.430 27 K HA 0.243 4.563 4.320 0.001 0.000 0.280 27 K C 1.013 177.535 176.600 -0.130 0.000 1.063 27 K CA 0.839 57.024 56.287 -0.170 0.000 1.071 27 K CB -0.289 32.102 32.500 -0.182 0.000 0.899 27 K HN 0.978 nan 8.250 nan 0.000 0.473 28 G N 3.155 111.908 108.800 -0.078 0.000 2.148 28 G HA2 -0.274 3.686 3.960 0.001 0.000 0.254 28 G HA3 -0.274 3.686 3.960 0.001 0.000 0.254 28 G C 0.340 175.224 174.900 -0.028 0.000 0.981 28 G CA 0.212 45.280 45.100 -0.054 0.000 0.670 28 G HN 0.679 nan 8.290 nan 0.000 0.528 29 C N 0.780 120.088 119.300 0.014 0.000 2.742 29 C HA 0.603 5.063 4.460 0.001 0.000 0.283 29 C C 2.242 177.315 174.990 0.140 0.000 1.451 29 C CA 0.107 59.169 59.018 0.074 0.000 1.785 29 C CB -0.357 27.476 27.740 0.156 0.000 2.664 29 C HN 0.742 nan 8.230 nan 0.000 0.544 30 G N 0.347 109.204 108.800 0.095 0.000 2.813 30 G HA2 0.304 4.264 3.960 0.001 0.000 0.209 30 G HA3 0.304 4.264 3.960 0.001 0.000 0.209 30 G C 0.943 175.851 174.900 0.014 0.000 1.150 30 G CA 0.897 46.058 45.100 0.102 0.000 0.785 30 G HN 0.613 nan 8.290 nan 0.000 0.535 31 A N 0.423 123.233 122.820 -0.017 0.000 2.855 31 A HA 0.693 5.013 4.320 0.001 0.000 0.301 31 A C -0.009 177.541 177.584 -0.057 0.000 1.076 31 A CA -0.403 51.614 52.037 -0.033 0.000 1.004 31 A CB -0.028 18.959 19.000 -0.021 0.000 1.152 31 A HN 0.198 nan 8.150 nan 0.000 0.531 32 L N -0.513 120.648 121.223 -0.104 0.000 2.333 32 L HA 0.460 4.800 4.340 0.001 0.000 0.269 32 L C -0.077 176.714 176.870 -0.132 0.000 1.010 32 L CA -1.109 53.662 54.840 -0.116 0.000 0.818 32 L CB 1.499 43.473 42.059 -0.141 0.000 1.306 32 L HN 0.309 nan 8.230 nan 0.000 0.430 33 D N -0.003 120.353 120.400 -0.074 0.000 2.378 33 D HA -0.094 4.546 4.640 0.001 0.000 0.238 33 D C 0.664 176.948 176.300 -0.026 0.000 1.180 33 D CA 0.264 54.253 54.000 -0.019 0.000 0.895 33 D CB 0.872 41.682 40.800 0.017 0.000 1.192 33 D HN 0.442 nan 8.370 nan 0.000 0.438 34 W N 2.478 123.705 121.300 -0.122 0.000 2.304 34 W HA -0.179 4.482 4.660 0.001 0.000 0.315 34 W C 2.136 178.584 176.519 -0.117 0.000 1.233 34 W CA 2.086 59.352 57.345 -0.131 0.000 1.261 34 W CB -0.538 28.872 29.460 -0.084 0.000 1.150 34 W HN 0.572 nan 8.180 nan 0.000 0.494 35 G N 0.073 109.086 108.800 0.355 0.000 2.418 35 G HA2 -0.346 3.615 3.960 0.001 0.000 0.217 35 G HA3 -0.346 3.615 3.960 0.001 0.000 0.217 35 G C 1.441 176.332 174.900 -0.014 0.000 1.158 35 G CA 1.169 46.426 45.100 0.261 0.000 0.771 35 G HN 0.406 nan 8.290 nan 0.000 0.545 36 M N -0.106 119.460 119.600 -0.056 0.000 2.132 36 M HA -0.006 4.474 4.480 0.001 0.000 0.263 36 M C 2.672 178.861 176.300 -0.185 0.000 1.065 36 M CA 1.400 56.645 55.300 -0.092 0.000 1.122 36 M CB -0.089 32.466 32.600 -0.075 0.000 1.365 36 M HN 0.229 nan 8.290 nan 0.000 0.411 37 Q N -0.883 118.703 119.800 -0.357 0.000 2.170 37 Q HA -0.174 4.166 4.340 0.001 0.000 0.203 37 Q C 2.193 177.926 176.000 -0.446 0.000 0.976 37 Q CA 1.759 57.216 55.803 -0.577 0.000 0.858 37 Q CB -0.200 27.870 28.738 -1.113 0.000 0.907 37 Q HN 0.592 nan 8.270 nan 0.000 0.433 38 S N 0.460 115.818 115.700 -0.570 0.000 2.356 38 S HA -0.154 4.317 4.470 0.001 0.000 0.223 38 S C 1.858 176.352 174.600 -0.177 0.000 1.032 38 S CA 1.064 58.957 58.200 -0.511 0.000 1.005 38 S CB 0.037 62.839 63.200 -0.663 0.000 0.867 38 S HN 0.274 nan 8.310 nan 0.000 0.449 39 R N 0.296 120.734 120.500 -0.104 0.000 2.083 39 R HA 0.004 4.344 4.340 0.001 0.000 0.237 39 R C 2.396 178.708 176.300 0.019 0.000 1.137 39 R CA 1.664 57.748 56.100 -0.026 0.000 0.951 39 R CB -0.551 29.741 30.300 -0.013 0.000 0.851 39 R HN 0.413 nan 8.270 nan 0.000 0.434 40 L N 0.029 121.280 121.223 0.047 0.000 2.083 40 L HA -0.183 4.157 4.340 0.001 0.000 0.209 40 L C 2.305 179.311 176.870 0.227 0.000 1.083 40 L CA 1.111 56.057 54.840 0.177 0.000 0.752 40 L CB -0.311 41.858 42.059 0.184 0.000 0.899 40 L HN 0.163 nan 8.230 nan 0.000 0.433 41 S N -0.761 115.032 115.700 0.154 0.000 2.423 41 S HA -0.092 4.379 4.470 0.001 0.000 0.231 41 S C 2.015 176.660 174.600 0.076 0.000 1.014 41 S CA 0.801 59.083 58.200 0.137 0.000 0.965 41 S CB -0.129 63.134 63.200 0.104 0.000 0.785 41 S HN 0.344 nan 8.310 nan 0.000 0.495 42 R N 0.527 121.052 120.500 0.042 0.000 2.092 42 R HA 0.044 4.384 4.340 0.001 0.000 0.231 42 R C 2.024 178.321 176.300 -0.006 0.000 1.119 42 R CA 1.123 57.233 56.100 0.017 0.000 0.970 42 R CB -0.347 29.956 30.300 0.004 0.000 0.864 42 R HN 0.431 nan 8.270 nan 0.000 0.440 43 I N -0.462 120.099 120.570 -0.015 0.000 2.235 43 I HA -0.109 4.061 4.170 0.001 0.000 0.241 43 I C 0.331 176.268 176.117 -0.300 0.000 1.085 43 I CA 0.782 61.979 61.300 -0.172 0.000 1.378 43 I CB -0.030 37.835 38.000 -0.224 0.000 1.076 43 I HN -0.093 nan 8.210 nan 0.000 0.415 44 F N 2.114 122.054 119.950 -0.016 0.000 2.405 44 F HA 0.233 4.760 4.527 0.001 0.000 0.355 44 F C 0.775 176.533 175.800 -0.071 0.000 1.121 44 F CA -0.776 57.196 58.000 -0.047 0.000 1.112 44 F CB 0.134 39.094 39.000 -0.068 0.000 1.126 44 F HN 0.003 nan 8.300 nan 0.000 0.481 45 N N 5.675 124.398 118.700 0.039 0.000 2.411 45 N HA -0.017 4.723 4.740 0.001 0.000 0.261 45 N C -1.854 173.626 175.510 -0.049 0.000 1.248 45 N CA -0.979 52.056 53.050 -0.023 0.000 0.885 45 N CB 1.262 39.675 38.487 -0.123 0.000 1.062 45 N HN 0.228 nan 8.380 nan 0.000 0.471 46 P HA -0.126 nan 4.420 nan 0.000 0.215 46 P C 1.113 178.349 177.300 -0.106 0.000 1.153 46 P CA 1.334 64.375 63.100 -0.099 0.000 0.853 46 P CB 0.325 31.990 31.700 -0.058 0.000 0.788 47 K N -0.517 119.840 120.400 -0.072 0.000 2.009 47 K HA -0.099 4.221 4.320 0.001 0.000 0.210 47 K C 2.100 178.643 176.600 -0.095 0.000 1.049 47 K CA 2.351 58.599 56.287 -0.064 0.000 0.929 47 K CB -1.635 30.849 32.500 -0.027 0.000 0.714 47 K HN 0.322 nan 8.250 nan 0.000 0.440 48 T N -3.111 111.357 114.554 -0.143 0.000 3.044 48 T HA 0.188 4.538 4.350 0.001 0.000 0.250 48 T C 1.234 175.834 174.700 -0.166 0.000 1.081 48 T CA 0.784 62.776 62.100 -0.179 0.000 1.040 48 T CB 0.254 68.932 68.868 -0.317 0.000 0.962 48 T HN 0.368 nan 8.240 nan 0.000 0.506 49 G N 1.281 109.995 108.800 -0.144 0.000 2.198 49 G HA2 -0.232 3.729 3.960 0.001 0.000 0.260 49 G HA3 -0.232 3.729 3.960 0.001 0.000 0.260 49 G C -0.162 174.743 174.900 0.009 0.000 1.025 49 G CA 0.565 45.602 45.100 -0.104 0.000 0.769 49 G HN 0.757 nan 8.290 nan 0.000 0.507 50 K N -1.466 118.930 120.400 -0.008 0.000 2.495 50 K HA 0.807 5.127 4.320 0.001 0.000 0.268 50 K C -0.702 175.902 176.600 0.006 0.000 1.008 50 K CA -0.553 55.776 56.287 0.070 0.000 0.882 50 K CB 2.214 34.666 32.500 -0.081 0.000 1.443 50 K HN 0.119 nan 8.250 nan 0.000 0.447 51 T N 0.144 114.722 114.554 0.041 0.000 2.916 51 T HA 0.451 4.801 4.350 0.001 0.000 0.305 51 T C -1.736 173.000 174.700 0.059 0.000 1.119 51 T CA -0.579 61.513 62.100 -0.013 0.000 1.008 51 T CB 1.369 69.977 68.868 -0.434 0.000 1.129 51 T HN 0.177 nan 8.240 nan 0.000 0.480 52 V N 5.451 125.403 119.914 0.063 0.000 2.334 52 V HA 0.518 4.638 4.120 0.001 0.000 0.281 52 V C 0.088 176.184 176.094 0.003 0.000 1.016 52 V CA -0.667 61.642 62.300 0.015 0.000 0.832 52 V CB 1.228 33.029 31.823 -0.037 0.000 0.999 52 V HN 0.870 nan 8.190 nan 0.000 0.439 53 M N 6.245 125.852 119.600 0.012 0.000 2.205 53 M HA 0.578 5.059 4.480 0.001 0.000 0.344 53 M C -1.500 174.861 176.300 0.101 0.000 1.085 53 M CA -0.913 54.400 55.300 0.022 0.000 1.001 53 M CB 1.540 34.127 32.600 -0.021 0.000 1.626 53 M HN 0.575 nan 8.290 nan 0.000 0.442 54 L N 5.804 127.122 121.223 0.158 0.000 2.272 54 L HA 0.644 4.984 4.340 0.001 0.000 0.284 54 L C -0.880 176.202 176.870 0.353 0.000 1.045 54 L CA 0.079 55.084 54.840 0.275 0.000 0.842 54 L CB 0.717 42.967 42.059 0.318 0.000 1.224 54 L HN 0.755 nan 8.230 nan 0.000 0.430 55 A N 5.373 128.370 122.820 0.295 0.000 2.276 55 A HA 0.636 4.956 4.320 0.001 0.000 0.316 55 A C -0.524 177.204 177.584 0.240 0.000 1.229 55 A CA -0.477 51.646 52.037 0.143 0.000 0.851 55 A CB -0.119 18.914 19.000 0.056 0.000 1.165 55 A HN 0.741 nan 8.150 nan 0.000 0.513 56 F N 1.277 121.200 119.950 -0.046 0.000 2.623 56 F HA 0.307 4.834 4.527 0.001 0.000 0.361 56 F C 0.290 176.072 175.800 -0.031 0.000 1.469 56 F CA -0.929 57.020 58.000 -0.085 0.000 1.126 56 F CB 0.545 39.445 39.000 -0.167 0.000 1.221 56 F HN 0.447 nan 8.300 nan 0.000 0.536 57 D N -1.049 119.199 120.400 -0.253 0.000 2.349 57 D HA -0.089 4.551 4.640 0.001 0.000 0.214 57 D C 1.249 177.632 176.300 0.139 0.000 1.063 57 D CA 0.175 54.112 54.000 -0.106 0.000 0.847 57 D CB -0.688 40.036 40.800 -0.126 0.000 0.933 57 D HN 0.518 nan 8.370 nan 0.000 0.513 58 H N 1.061 120.241 119.070 0.182 0.000 2.489 58 H HA -0.018 4.539 4.556 0.001 0.000 0.293 58 H C 2.185 177.450 175.328 -0.106 0.000 1.066 58 H CA 1.186 57.291 56.048 0.095 0.000 1.305 58 H CB -0.318 29.469 29.762 0.041 0.000 1.386 58 H HN 0.334 nan 8.280 nan 0.000 0.551 59 G N 1.659 110.535 108.800 0.126 0.000 2.499 59 G HA2 -0.340 3.620 3.960 0.001 0.000 0.221 59 G HA3 -0.340 3.620 3.960 0.001 0.000 0.221 59 G C 1.579 176.520 174.900 0.069 0.000 1.109 59 G CA 1.013 46.143 45.100 0.050 0.000 0.749 59 G HN 0.643 nan 8.290 nan 0.000 0.568 60 Y N 1.093 121.468 120.300 0.125 0.000 2.224 60 Y HA 0.009 4.559 4.550 0.001 0.000 0.289 60 Y C 1.905 177.973 175.900 0.281 0.000 1.146 60 Y CA 1.282 59.492 58.100 0.184 0.000 1.182 60 Y CB -0.622 37.944 38.460 0.176 0.000 0.983 60 Y HN 0.318 nan 8.280 nan 0.000 0.524 61 F N -1.783 117.929 119.950 -0.396 0.000 2.746 61 F HA 0.467 4.995 4.527 0.000 0.000 0.320 61 F C 1.326 177.050 175.800 -0.127 0.000 1.097 61 F CA -0.433 57.425 58.000 -0.237 0.000 1.195 61 F CB -0.050 38.731 39.000 -0.365 0.000 1.056 61 F HN -0.022 nan 8.300 nan 0.000 0.562 62 Q N 1.348 120.735 119.800 -0.688 0.000 2.280 62 Q HA 0.366 4.707 4.340 0.001 0.000 0.228 62 Q C 1.212 177.064 176.000 -0.247 0.000 0.857 62 Q CA 0.269 55.713 55.803 -0.598 0.000 0.939 62 Q CB 1.286 29.549 28.738 -0.790 0.000 1.114 62 Q HN 0.603 nan 8.270 nan 0.000 0.514 63 G N 2.229 110.944 108.800 -0.141 0.000 2.601 63 G HA2 -0.245 3.715 3.960 0.001 0.000 0.252 63 G HA3 -0.245 3.715 3.960 0.001 0.000 0.252 63 G C -2.519 172.354 174.900 -0.046 0.000 1.294 63 G CA -0.702 44.363 45.100 -0.059 0.000 0.912 63 G HN 0.114 nan 8.290 nan 0.000 0.574 64 P HA 0.351 nan 4.420 nan 0.000 0.244 64 P C 0.436 177.728 177.300 -0.014 0.000 1.769 64 P CA 0.056 63.152 63.100 -0.005 0.000 1.102 64 P CB 0.302 32.003 31.700 0.002 0.000 1.937 65 T N 1.749 116.289 114.554 -0.024 0.000 2.855 65 T HA 0.052 4.403 4.350 0.001 0.000 0.322 65 T C 0.570 175.282 174.700 0.020 0.000 1.088 65 T CA 0.444 62.530 62.100 -0.023 0.000 1.104 65 T CB -0.033 68.808 68.868 -0.044 0.000 0.996 65 T HN 0.238 nan 8.240 nan 0.000 0.549 66 T N 2.661 117.228 114.554 0.022 0.000 2.871 66 T HA 0.370 4.720 4.350 0.001 0.000 0.296 66 T C 1.528 176.294 174.700 0.109 0.000 0.998 66 T CA 0.508 62.632 62.100 0.040 0.000 1.162 66 T CB 0.191 69.068 68.868 0.014 0.000 0.947 66 T HN 0.975 nan 8.240 nan 0.000 0.536 67 G N 2.487 111.352 108.800 0.108 0.000 2.217 67 G HA2 -0.247 3.714 3.960 0.001 0.000 0.246 67 G HA3 -0.247 3.714 3.960 0.001 0.000 0.246 67 G C 0.549 175.554 174.900 0.175 0.000 0.990 67 G CA 0.135 45.350 45.100 0.192 0.000 0.627 67 G HN 0.682 nan 8.290 nan 0.000 0.522 68 L N 0.301 121.583 121.223 0.097 0.000 2.769 68 L HA 0.427 4.768 4.340 0.001 0.000 0.240 68 L C 1.939 178.824 176.870 0.026 0.000 1.163 68 L CA 0.194 55.045 54.840 0.018 0.000 0.962 68 L CB 0.409 42.476 42.059 0.012 0.000 1.258 68 L HN 0.092 nan 8.230 nan 0.000 0.513 69 E N 1.014 121.231 120.200 0.028 0.000 2.049 69 E HA -0.088 4.263 4.350 0.001 0.000 0.198 69 E C 0.560 177.168 176.600 0.014 0.000 1.007 69 E CA 1.201 57.612 56.400 0.018 0.000 0.809 69 E CB 0.106 29.813 29.700 0.013 0.000 0.749 69 E HN 0.165 nan 8.360 nan 0.000 0.450 70 R N 0.699 121.201 120.500 0.004 0.000 2.415 70 R HA 0.195 4.535 4.340 0.001 0.000 0.292 70 R C 0.456 176.742 176.300 -0.022 0.000 1.295 70 R CA -0.209 55.890 56.100 -0.002 0.000 1.137 70 R CB 0.716 31.011 30.300 -0.009 0.000 1.135 70 R HN 0.117 nan 8.270 nan 0.000 0.560 71 I N 1.680 122.245 120.570 -0.008 0.000 2.208 71 I HA -0.312 3.858 4.170 0.001 0.000 0.245 71 I C 1.889 177.967 176.117 -0.065 0.000 1.097 71 I CA 1.651 62.924 61.300 -0.045 0.000 1.363 71 I CB -0.592 37.440 38.000 0.054 0.000 1.051 71 I HN 0.495 nan 8.210 nan 0.000 0.413 72 D N 0.562 120.955 120.400 -0.012 0.000 2.218 72 D HA -0.186 4.454 4.640 0.001 0.000 0.204 72 D C 2.097 178.361 176.300 -0.060 0.000 0.976 72 D CA 1.291 55.286 54.000 -0.008 0.000 0.853 72 D CB -0.247 40.563 40.800 0.018 0.000 0.939 72 D HN 0.387 nan 8.370 nan 0.000 0.481 73 I N -0.247 120.281 120.570 -0.069 0.000 3.136 73 I HA -0.049 4.122 4.170 0.001 0.000 0.262 73 I C 2.116 178.166 176.117 -0.112 0.000 1.132 73 I CA 0.076 61.329 61.300 -0.078 0.000 1.450 73 I CB 0.030 38.002 38.000 -0.048 0.000 1.315 73 I HN -0.173 nan 8.210 nan 0.000 0.460 74 N N 0.861 119.500 118.700 -0.103 0.000 2.058 74 N HA -0.115 4.625 4.740 0.001 0.000 0.191 74 N C 1.602 177.003 175.510 -0.182 0.000 1.037 74 N CA 1.605 54.592 53.050 -0.105 0.000 0.848 74 N CB 0.108 38.560 38.487 -0.060 0.000 1.021 74 N HN 0.141 nan 8.380 nan 0.000 0.422 75 I N -0.190 120.209 120.570 -0.285 0.000 3.035 75 I HA 0.152 4.322 4.170 0.001 0.000 0.271 75 I C 2.059 177.621 176.117 -0.925 0.000 1.190 75 I CA 0.384 61.397 61.300 -0.478 0.000 1.472 75 I CB -1.447 36.212 38.000 -0.570 0.000 1.116 75 I HN 0.050 nan 8.210 nan 0.000 0.443 76 A N 2.712 125.036 122.820 -0.825 0.000 1.903 76 A HA -0.146 4.174 4.320 0.001 0.000 0.219 76 A C 0.041 177.085 177.584 -0.899 0.000 1.191 76 A CA 1.963 53.348 52.037 -1.087 0.000 0.638 76 A CB -2.114 16.676 19.000 -0.350 0.000 0.823 76 A HN 0.290 nan 8.150 nan 0.000 0.451 77 P HA -0.098 nan 4.420 nan 0.000 0.222 77 P C 1.284 178.478 177.300 -0.176 0.000 1.147 77 P CA 0.794 63.752 63.100 -0.236 0.000 0.790 77 P CB -0.179 31.440 31.700 -0.134 0.000 0.780 78 L N -2.685 118.342 121.223 -0.327 0.000 2.341 78 L HA -0.033 4.307 4.340 0.001 0.000 0.214 78 L C 2.272 179.186 176.870 0.073 0.000 1.115 78 L CA 0.679 55.478 54.840 -0.068 0.000 0.820 78 L CB -0.807 41.183 42.059 -0.115 0.000 0.944 78 L HN -0.113 nan 8.230 nan 0.000 0.452 79 F N 1.418 121.365 119.950 -0.004 0.000 2.095 79 F HA -0.240 4.288 4.527 0.001 0.000 0.298 79 F C 2.519 178.285 175.800 -0.057 0.000 1.104 79 F CA 1.269 59.258 58.000 -0.018 0.000 1.232 79 F CB -1.134 37.848 39.000 -0.029 0.000 0.987 79 F HN 0.261 nan 8.300 nan 0.000 0.475 80 E N -0.770 119.434 120.200 0.008 0.000 2.331 80 E HA -0.201 4.150 4.350 0.001 0.000 0.199 80 E C 0.959 177.385 176.600 -0.290 0.000 1.008 80 E CA 1.541 57.821 56.400 -0.200 0.000 0.843 80 E CB -0.682 28.800 29.700 -0.364 0.000 0.761 80 E HN 0.565 nan 8.360 nan 0.000 0.507 81 H N 0.232 119.340 119.070 0.063 0.000 2.520 81 H HA 0.494 5.050 4.556 0.001 0.000 0.284 81 H C 0.153 175.498 175.328 0.030 0.000 1.037 81 H CA 0.222 56.290 56.048 0.034 0.000 1.168 81 H CB 0.356 30.132 29.762 0.022 0.000 1.497 81 H HN 0.147 nan 8.280 nan 0.000 0.547 82 A N 0.671 123.566 122.820 0.125 0.000 2.340 82 A HA 0.263 4.583 4.320 0.001 0.000 0.331 82 A C 0.449 178.061 177.584 0.046 0.000 1.140 82 A CA -0.658 51.438 52.037 0.098 0.000 0.801 82 A CB 1.434 20.525 19.000 0.152 0.000 1.234 82 A HN -0.001 nan 8.150 nan 0.000 0.469 83 D N -0.151 120.260 120.400 0.018 0.000 2.137 83 D HA 0.056 4.697 4.640 0.001 0.000 0.202 83 D C 0.348 176.640 176.300 -0.014 0.000 0.970 83 D CA 1.781 55.783 54.000 0.004 0.000 0.837 83 D CB 0.391 41.197 40.800 0.009 0.000 0.981 83 D HN 0.301 nan 8.370 nan 0.000 0.475 84 V N 0.476 120.378 119.914 -0.020 0.000 2.971 84 V HA 0.371 4.492 4.120 0.001 0.000 0.309 84 V C -1.534 174.560 176.094 0.001 0.000 1.130 84 V CA -0.811 61.465 62.300 -0.041 0.000 0.964 84 V CB 2.152 33.910 31.823 -0.107 0.000 1.029 84 V HN -0.106 nan 8.190 nan 0.000 0.427 85 L N 5.747 126.963 121.223 -0.012 0.000 2.344 85 L HA 0.698 5.038 4.340 0.001 0.000 0.272 85 L C -0.328 176.481 176.870 -0.101 0.000 1.035 85 L CA -0.574 54.286 54.840 0.034 0.000 0.807 85 L CB 1.784 43.857 42.059 0.024 0.000 1.237 85 L HN 0.745 nan 8.230 nan 0.000 0.442 86 M N 4.198 123.675 119.600 -0.205 0.000 2.151 86 M HA 0.586 5.066 4.480 0.001 0.000 0.290 86 M C -1.035 174.844 176.300 -0.702 0.000 0.965 86 M CA -0.220 54.877 55.300 -0.339 0.000 0.930 86 M CB 1.241 33.718 32.600 -0.206 0.000 1.560 86 M HN 0.899 nan 8.290 nan 0.000 0.438 87 C N 0.173 119.104 119.300 -0.615 0.000 3.336 87 C HA 0.897 5.357 4.460 0.001 0.000 0.339 87 C C 0.370 175.168 174.990 -0.320 0.000 1.468 87 C CA -0.273 58.344 59.018 -0.669 0.000 1.287 87 C CB 1.361 28.533 27.740 -0.946 0.000 1.682 87 C HN 0.929 nan 8.230 nan 0.000 0.451 88 T N -0.989 113.444 114.554 -0.202 0.000 2.849 88 T HA 0.368 4.719 4.350 0.001 0.000 0.284 88 T C 1.136 175.781 174.700 -0.091 0.000 1.004 88 T CA 0.026 62.057 62.100 -0.116 0.000 1.021 88 T CB 0.675 69.523 68.868 -0.032 0.000 1.013 88 T HN 1.116 nan 8.240 nan 0.000 0.527 89 R N 0.469 120.925 120.500 -0.072 0.000 2.148 89 R HA 0.071 4.411 4.340 0.001 0.000 0.223 89 R C 2.251 178.537 176.300 -0.024 0.000 1.088 89 R CA 1.219 57.287 56.100 -0.052 0.000 0.985 89 R CB -1.167 29.104 30.300 -0.048 0.000 0.880 89 R HN 0.711 nan 8.270 nan 0.000 0.451 90 G N 2.061 110.856 108.800 -0.009 0.000 2.433 90 G HA2 -0.170 3.790 3.960 0.001 0.000 0.216 90 G HA3 -0.170 3.790 3.960 0.001 0.000 0.216 90 G C 1.485 176.401 174.900 0.026 0.000 1.186 90 G CA 0.703 45.811 45.100 0.013 0.000 0.779 90 G HN 0.151 nan 8.290 nan 0.000 0.543 91 I N 0.477 121.068 120.570 0.036 0.000 2.202 91 I HA -0.071 4.099 4.170 0.001 0.000 0.242 91 I C 2.719 178.881 176.117 0.074 0.000 1.091 91 I CA 0.798 62.144 61.300 0.076 0.000 1.368 91 I CB -0.930 37.138 38.000 0.113 0.000 1.058 91 I HN 0.159 nan 8.210 nan 0.000 0.410 92 L N 1.135 122.374 121.223 0.028 0.000 1.990 92 L HA -0.236 4.105 4.340 0.001 0.000 0.213 92 L C 2.755 179.632 176.870 0.012 0.000 1.072 92 L CA 1.938 56.782 54.840 0.007 0.000 0.755 92 L CB -0.570 41.461 42.059 -0.047 0.000 0.889 92 L HN 0.104 nan 8.230 nan 0.000 0.432 93 R N -0.785 119.719 120.500 0.007 0.000 2.081 93 R HA -0.118 4.223 4.340 0.001 0.000 0.235 93 R C 2.346 178.661 176.300 0.024 0.000 1.131 93 R CA 1.621 57.727 56.100 0.009 0.000 0.960 93 R CB -0.411 29.892 30.300 0.004 0.000 0.856 93 R HN 0.672 nan 8.270 nan 0.000 0.436 94 S N -0.117 115.605 115.700 0.035 0.000 2.377 94 S HA -0.057 4.413 4.470 0.001 0.000 0.223 94 S C 1.813 176.446 174.600 0.054 0.000 1.030 94 S CA 1.033 59.257 58.200 0.041 0.000 0.970 94 S CB 0.092 63.318 63.200 0.043 0.000 0.830 94 S HN 0.261 nan 8.310 nan 0.000 0.473 95 V N -1.810 118.151 119.914 0.078 0.000 3.382 95 V HA 0.518 4.638 4.120 0.001 0.000 0.296 95 V C -0.261 175.924 176.094 0.152 0.000 1.529 95 V CA -0.646 61.716 62.300 0.103 0.000 1.048 95 V CB 0.199 32.087 31.823 0.107 0.000 0.878 95 V HN 0.237 nan 8.190 nan 0.000 0.442 96 V N 2.743 122.727 119.914 0.116 0.000 2.350 96 V HA 0.496 4.616 4.120 0.001 0.000 0.276 96 V C -2.435 173.682 176.094 0.038 0.000 1.028 96 V CA -1.776 60.568 62.300 0.073 0.000 0.860 96 V CB 1.136 32.924 31.823 -0.058 0.000 0.990 96 V HN 0.265 nan 8.190 nan 0.000 0.453 97 P HA 0.217 nan 4.420 nan 0.000 0.271 97 P C -2.076 175.229 177.300 0.008 0.000 1.226 97 P CA -1.324 61.807 63.100 0.052 0.000 0.765 97 P CB 0.464 32.217 31.700 0.088 0.000 0.835 98 P HA -0.214 nan 4.420 nan 0.000 0.216 98 P C 1.056 178.352 177.300 -0.007 0.000 1.150 98 P CA 1.619 64.712 63.100 -0.011 0.000 0.843 98 P CB -0.256 31.442 31.700 -0.003 0.000 0.787 99 A N -1.183 121.642 122.820 0.009 0.000 2.239 99 A HA -0.074 4.247 4.320 0.001 0.000 0.209 99 A C 1.860 179.455 177.584 0.018 0.000 1.171 99 A CA 1.375 53.420 52.037 0.013 0.000 0.768 99 A CB -1.595 17.417 19.000 0.020 0.000 0.790 99 A HN 0.180 nan 8.150 nan 0.000 0.478 100 T N 0.230 114.794 114.554 0.017 0.000 2.897 100 T HA -0.161 4.189 4.350 0.001 0.000 0.271 100 T C 1.056 175.757 174.700 0.001 0.000 1.084 100 T CA 1.071 63.188 62.100 0.028 0.000 1.123 100 T CB -0.522 68.326 68.868 -0.034 0.000 0.865 100 T HN 0.684 nan 8.240 nan 0.000 0.496 101 N N 0.765 119.457 118.700 -0.013 0.000 2.716 101 N HA -0.181 4.559 4.740 0.001 0.000 0.250 101 N C -0.306 175.194 175.510 -0.015 0.000 1.033 101 N CA 0.459 53.503 53.050 -0.010 0.000 0.727 101 N CB -0.704 37.784 38.487 0.002 0.000 0.950 101 N HN 0.410 nan 8.380 nan 0.000 0.541 102 R N -0.122 120.356 120.500 -0.037 0.000 2.670 102 R HA 0.599 4.939 4.340 0.001 0.000 0.289 102 R C -2.447 173.823 176.300 -0.050 0.000 0.965 102 R CA -1.922 54.157 56.100 -0.036 0.000 0.899 102 R CB 1.157 31.436 30.300 -0.036 0.000 1.173 102 R HN -0.039 nan 8.270 nan 0.000 0.456 103 P HA 0.037 nan 4.420 nan 0.000 0.268 103 P C -1.155 176.105 177.300 -0.067 0.000 1.205 103 P CA -0.380 62.692 63.100 -0.047 0.000 0.771 103 P CB 0.797 32.472 31.700 -0.042 0.000 0.858 104 V N 1.105 120.975 119.914 -0.075 0.000 2.769 104 V HA 0.595 4.716 4.120 0.001 0.000 0.312 104 V C -0.804 175.232 176.094 -0.097 0.000 1.061 104 V CA -0.903 61.338 62.300 -0.098 0.000 0.931 104 V CB 2.386 34.139 31.823 -0.117 0.000 1.010 104 V HN 0.173 nan 8.190 nan 0.000 0.433 105 V N 6.000 125.844 119.914 -0.117 0.000 2.313 105 V HA 0.394 4.514 4.120 0.001 0.000 0.278 105 V C 0.181 176.190 176.094 -0.141 0.000 1.017 105 V CA -0.411 61.822 62.300 -0.113 0.000 0.823 105 V CB 1.155 32.913 31.823 -0.109 0.000 1.010 105 V HN 0.844 nan 8.190 nan 0.000 0.443 106 L N 5.082 126.230 121.223 -0.126 0.000 2.410 106 L HA 0.359 4.700 4.340 0.001 0.000 0.273 106 L C 0.815 177.589 176.870 -0.160 0.000 1.144 106 L CA -0.319 54.435 54.840 -0.143 0.000 0.863 106 L CB 0.685 42.677 42.059 -0.113 0.000 1.140 106 L HN 0.648 nan 8.230 nan 0.000 0.463 107 R N 3.994 124.375 120.500 -0.198 0.000 2.370 107 R HA 0.242 4.582 4.340 0.001 0.000 0.309 107 R C 0.064 176.220 176.300 -0.241 0.000 1.059 107 R CA 0.484 56.438 56.100 -0.243 0.000 0.981 107 R CB 0.851 30.972 30.300 -0.298 0.000 0.972 107 R HN 0.641 nan 8.270 nan 0.000 0.437 108 A N 3.377 126.062 122.820 -0.225 0.000 2.564 108 A HA 0.257 4.577 4.320 0.001 0.000 0.279 108 A C -0.274 177.200 177.584 -0.184 0.000 1.232 108 A CA 0.083 52.015 52.037 -0.176 0.000 0.950 108 A CB -0.093 18.834 19.000 -0.122 0.000 1.138 108 A HN 0.806 nan 8.150 nan 0.000 0.526 109 S N -1.658 113.873 115.700 -0.281 0.000 2.689 109 S HA 0.944 5.414 4.470 0.001 0.000 0.306 109 S C 0.137 174.552 174.600 -0.307 0.000 1.104 109 S CA -0.135 57.930 58.200 -0.225 0.000 0.973 109 S CB 1.962 65.063 63.200 -0.165 0.000 1.121 109 S HN 1.480 nan 8.310 nan 0.000 0.523 110 G N -0.748 108.006 108.800 -0.077 0.000 2.356 110 G HA2 0.613 4.573 3.960 0.001 0.000 0.281 110 G HA3 0.613 4.573 3.960 0.001 0.000 0.281 110 G C 0.009 174.986 174.900 0.130 0.000 1.246 110 G CA 0.243 45.410 45.100 0.111 0.000 0.889 110 G HN 2.095 nan 8.290 nan 0.000 0.486 111 A N -1.129 121.779 122.820 0.147 0.000 3.080 111 A HA -0.087 4.234 4.320 0.001 0.000 0.254 111 A C 0.426 178.051 177.584 0.068 0.000 1.277 111 A CA 1.895 53.979 52.037 0.078 0.000 1.065 111 A CB -2.530 16.482 19.000 0.021 0.000 1.160 111 A HN 2.478 nan 8.150 nan 0.000 0.886 112 N N 0.128 118.907 118.700 0.132 0.000 2.459 112 N HA 0.800 5.540 4.740 0.001 0.000 0.288 112 N C -0.362 175.246 175.510 0.164 0.000 1.186 112 N CA 0.039 53.146 53.050 0.096 0.000 0.917 112 N CB 1.397 39.909 38.487 0.042 0.000 1.219 112 N HN 0.600 nan 8.380 nan 0.000 0.525 113 S N -0.835 114.948 115.700 0.139 0.000 2.632 113 S HA 0.413 4.883 4.470 0.001 0.000 0.289 113 S C 1.214 175.919 174.600 0.175 0.000 1.115 113 S CA -0.987 57.301 58.200 0.146 0.000 0.889 113 S CB 1.000 64.246 63.200 0.078 0.000 1.116 113 S HN 0.685 nan 8.310 nan 0.000 0.486 114 I N -1.265 119.385 120.570 0.132 0.000 3.334 114 I HA 0.127 4.298 4.170 0.001 0.000 0.282 114 I C 0.675 176.833 176.117 0.068 0.000 1.313 114 I CA 0.916 62.284 61.300 0.114 0.000 1.396 114 I CB -0.538 37.475 38.000 0.023 0.000 1.054 114 I HN 0.465 nan 8.210 nan 0.000 0.495 115 L N 1.167 122.423 121.223 0.055 0.000 2.592 115 L HA 0.414 4.754 4.340 0.001 0.000 0.227 115 L C 1.100 177.995 176.870 0.042 0.000 1.127 115 L CA 0.126 54.990 54.840 0.040 0.000 0.884 115 L CB -0.255 41.822 42.059 0.030 0.000 1.065 115 L HN 0.446 nan 8.230 nan 0.000 0.457 116 A N -0.327 122.524 122.820 0.052 0.000 2.525 116 A HA 0.466 4.786 4.320 0.001 0.000 0.291 116 A C -0.910 176.703 177.584 0.049 0.000 1.268 116 A CA -0.499 51.565 52.037 0.046 0.000 0.712 116 A CB 0.760 19.783 19.000 0.038 0.000 1.320 116 A HN 0.030 nan 8.150 nan 0.000 0.456 117 E N -0.257 119.975 120.200 0.053 0.000 2.480 117 E HA 0.125 4.476 4.350 0.001 0.000 0.258 117 E C 0.586 177.185 176.600 -0.002 0.000 0.984 117 E CA 0.091 56.524 56.400 0.055 0.000 0.930 117 E CB 0.475 30.269 29.700 0.156 0.000 0.936 117 E HN 0.661 nan 8.360 nan 0.000 0.466 118 L N 4.002 125.199 121.223 -0.042 0.000 2.093 118 L HA -0.098 4.243 4.340 0.001 0.000 0.208 118 L C 1.863 178.508 176.870 -0.376 0.000 1.085 118 L CA 2.255 57.025 54.840 -0.116 0.000 0.755 118 L CB -0.538 41.488 42.059 -0.056 0.000 0.904 118 L HN 0.695 nan 8.230 nan 0.000 0.435 119 S N -1.113 114.275 115.700 -0.519 0.000 2.607 119 S HA -0.029 4.441 4.470 0.001 0.000 0.224 119 S C 1.101 175.475 174.600 -0.377 0.000 0.969 119 S CA 0.087 57.668 58.200 -1.031 0.000 0.927 119 S CB -1.003 61.795 63.200 -0.670 0.000 0.772 119 S HN 0.515 nan 8.310 nan 0.000 0.533 120 N N 2.922 121.461 118.700 -0.269 0.000 2.895 120 N HA 0.184 4.924 4.740 0.001 0.000 0.277 120 N C -0.812 174.551 175.510 -0.245 0.000 1.185 120 N CA 0.121 52.872 53.050 -0.498 0.000 1.106 120 N CB -0.178 37.955 38.487 -0.590 0.000 1.422 120 N HN 0.552 nan 8.380 nan 0.000 0.521 121 E N 0.281 120.417 120.200 -0.107 0.000 2.244 121 E HA 0.739 5.089 4.350 0.001 0.000 0.266 121 E C -0.987 175.606 176.600 -0.013 0.000 0.914 121 E CA -1.066 55.342 56.400 0.013 0.000 0.794 121 E CB 1.802 31.597 29.700 0.158 0.000 1.210 121 E HN 0.463 nan 8.360 nan 0.000 0.414 122 A N 1.406 124.220 122.820 -0.011 0.000 2.435 122 A HA 0.532 4.852 4.320 0.001 0.000 0.296 122 A C -0.744 176.823 177.584 -0.028 0.000 1.147 122 A CA -0.654 51.370 52.037 -0.021 0.000 0.775 122 A CB 1.138 20.122 19.000 -0.027 0.000 1.340 122 A HN 0.365 nan 8.150 nan 0.000 0.427 123 V N 1.074 120.968 119.914 -0.033 0.000 2.529 123 V HA 0.291 4.411 4.120 0.001 0.000 0.292 123 V C 1.285 177.351 176.094 -0.047 0.000 1.028 123 V CA 1.097 63.369 62.300 -0.047 0.000 1.074 123 V CB 0.831 32.628 31.823 -0.042 0.000 0.958 123 V HN 1.154 nan 8.190 nan 0.000 0.481 124 A N 6.060 128.840 122.820 -0.068 0.000 2.348 124 A HA 0.584 4.905 4.320 0.001 0.000 0.224 124 A C 0.077 177.628 177.584 -0.054 0.000 1.227 124 A CA 0.230 52.231 52.037 -0.061 0.000 0.885 124 A CB -0.116 18.830 19.000 -0.090 0.000 0.933 124 A HN 0.971 nan 8.150 nan 0.000 0.506 125 L N -3.897 117.293 121.223 -0.055 0.000 2.724 125 L HA 0.594 4.935 4.340 0.001 0.000 0.258 125 L C -0.495 176.350 176.870 -0.042 0.000 0.967 125 L CA -1.044 53.769 54.840 -0.046 0.000 0.891 125 L CB 0.582 42.609 42.059 -0.053 0.000 1.456 125 L HN 0.084 nan 8.230 nan 0.000 0.416 126 S N 0.820 116.501 115.700 -0.033 0.000 2.584 126 S HA 0.438 4.908 4.470 0.001 0.000 0.273 126 S C 1.035 175.617 174.600 -0.031 0.000 1.311 126 S CA -0.034 58.149 58.200 -0.029 0.000 1.034 126 S CB 0.956 64.143 63.200 -0.022 0.000 0.939 126 S HN 0.951 nan 8.310 nan 0.000 0.513 127 M N 1.468 121.051 119.600 -0.029 0.000 2.267 127 M HA -0.091 4.389 4.480 0.001 0.000 0.263 127 M C 1.443 177.729 176.300 -0.024 0.000 1.063 127 M CA 1.957 57.240 55.300 -0.028 0.000 1.090 127 M CB -1.111 31.475 32.600 -0.025 0.000 1.392 127 M HN 0.958 nan 8.290 nan 0.000 0.422 128 D N -0.282 120.105 120.400 -0.020 0.000 2.126 128 D HA -0.264 4.376 4.640 0.001 0.000 0.190 128 D C 1.666 177.955 176.300 -0.018 0.000 1.001 128 D CA 2.117 56.107 54.000 -0.017 0.000 0.841 128 D CB -0.304 40.487 40.800 -0.015 0.000 0.949 128 D HN 0.521 nan 8.370 nan 0.000 0.446 129 D N -1.073 119.314 120.400 -0.021 0.000 2.183 129 D HA 0.038 4.678 4.640 0.001 0.000 0.203 129 D C 1.974 178.257 176.300 -0.027 0.000 0.969 129 D CA 1.251 55.237 54.000 -0.023 0.000 0.842 129 D CB -0.391 40.395 40.800 -0.024 0.000 0.957 129 D HN 0.295 nan 8.370 nan 0.000 0.484 130 A N -0.036 122.764 122.820 -0.032 0.000 1.908 130 A HA -0.148 4.172 4.320 0.001 0.000 0.218 130 A C 2.485 180.052 177.584 -0.029 0.000 1.181 130 A CA 1.561 53.575 52.037 -0.037 0.000 0.627 130 A CB -0.852 18.123 19.000 -0.041 0.000 0.818 130 A HN 0.197 nan 8.150 nan 0.000 0.445 131 V N -0.142 119.759 119.914 -0.022 0.000 2.515 131 V HA -0.209 3.911 4.120 0.001 0.000 0.250 131 V C 2.612 178.698 176.094 -0.013 0.000 1.058 131 V CA 2.142 64.434 62.300 -0.015 0.000 1.064 131 V CB -0.752 31.064 31.823 -0.011 0.000 0.675 131 V HN 0.675 nan 8.190 nan 0.000 0.461 132 R N -0.248 120.243 120.500 -0.016 0.000 2.148 132 R HA -0.041 4.299 4.340 0.001 0.000 0.227 132 R C 1.754 178.044 176.300 -0.016 0.000 1.103 132 R CA 1.198 57.289 56.100 -0.014 0.000 0.983 132 R CB -0.073 30.219 30.300 -0.014 0.000 0.874 132 R HN 0.448 nan 8.270 nan 0.000 0.451 133 L N 0.736 121.946 121.223 -0.021 0.000 2.653 133 L HA 0.109 4.450 4.340 0.001 0.000 0.231 133 L C 0.102 176.957 176.870 -0.026 0.000 1.153 133 L CA -0.229 54.595 54.840 -0.026 0.000 0.933 133 L CB -0.039 41.999 42.059 -0.036 0.000 1.175 133 L HN 0.271 nan 8.230 nan 0.000 0.473 134 N N 0.461 119.150 118.700 -0.019 0.000 2.727 134 N HA -0.180 4.561 4.740 0.001 0.000 0.249 134 N C -0.219 175.278 175.510 -0.022 0.000 1.048 134 N CA 0.581 53.622 53.050 -0.014 0.000 0.714 134 N CB -0.901 37.579 38.487 -0.012 0.000 0.959 134 N HN 0.210 nan 8.380 nan 0.000 0.544 135 S N -0.709 114.974 115.700 -0.029 0.000 2.593 135 S HA 0.176 4.647 4.470 0.001 0.000 0.269 135 S C 1.445 176.028 174.600 -0.029 0.000 1.334 135 S CA -0.253 57.923 58.200 -0.039 0.000 1.015 135 S CB 1.361 64.532 63.200 -0.048 0.000 0.912 135 S HN 0.469 nan 8.310 nan 0.000 0.541 136 C N 1.334 120.613 119.300 -0.035 0.000 2.590 136 C HA 0.615 5.075 4.460 0.001 0.000 0.272 136 C C 1.185 176.162 174.990 -0.021 0.000 1.338 136 C CA 0.270 59.274 59.018 -0.023 0.000 1.746 136 C CB -1.416 26.308 27.740 -0.027 0.000 2.020 136 C HN 0.916 nan 8.230 nan 0.000 0.531 137 A N -0.319 122.480 122.820 -0.036 0.000 2.586 137 A HA 0.628 4.948 4.320 0.001 0.000 0.291 137 A C -1.267 176.284 177.584 -0.055 0.000 1.062 137 A CA -0.165 51.852 52.037 -0.034 0.000 0.666 137 A CB 0.488 19.476 19.000 -0.019 0.000 1.281 137 A HN 0.592 nan 8.150 nan 0.000 0.421 138 V N -2.043 117.838 119.914 -0.055 0.000 2.680 138 V HA 0.995 5.116 4.120 0.001 0.000 0.309 138 V C 0.054 176.100 176.094 -0.079 0.000 1.052 138 V CA -0.240 62.015 62.300 -0.074 0.000 0.908 138 V CB 1.086 32.868 31.823 -0.068 0.000 1.001 138 V HN 2.317 nan 8.190 nan 0.000 0.431 139 A N 2.651 125.408 122.820 -0.105 0.000 2.386 139 A HA 1.076 5.397 4.320 0.001 0.000 0.311 139 A C -0.187 177.314 177.584 -0.138 0.000 1.068 139 A CA -0.170 51.800 52.037 -0.111 0.000 0.743 139 A CB 1.769 20.699 19.000 -0.117 0.000 1.258 139 A HN 2.388 nan 8.150 nan 0.000 0.429 140 A N 1.038 123.783 122.820 -0.124 0.000 2.594 140 A HA 0.756 5.077 4.320 0.001 0.000 0.291 140 A C -1.247 176.256 177.584 -0.134 0.000 1.105 140 A CA -0.607 51.349 52.037 -0.136 0.000 0.694 140 A CB 1.216 20.152 19.000 -0.106 0.000 1.291 140 A HN 0.709 nan 8.150 nan 0.000 0.410 141 Q N 0.277 119.987 119.800 -0.150 0.000 2.230 141 Q HA 0.488 4.828 4.340 0.001 0.000 0.253 141 Q C -0.849 174.974 176.000 -0.295 0.000 0.919 141 Q CA -0.441 55.202 55.803 -0.266 0.000 0.908 141 Q CB 2.072 30.588 28.738 -0.370 0.000 1.245 141 Q HN 0.694 nan 8.270 nan 0.000 0.437 142 V N 3.433 123.153 119.914 -0.323 0.000 2.513 142 V HA 0.406 4.526 4.120 0.001 0.000 0.299 142 V C -1.610 174.314 176.094 -0.283 0.000 1.035 142 V CA -0.453 61.731 62.300 -0.194 0.000 0.889 142 V CB 1.081 32.857 31.823 -0.078 0.000 0.988 142 V HN 0.714 nan 8.190 nan 0.000 0.440 143 Y N 6.683 127.044 120.300 0.101 0.000 2.747 143 Y HA 0.485 5.036 4.550 0.001 0.000 0.362 143 Y C 0.427 176.413 175.900 0.143 0.000 1.026 143 Y CA -1.066 57.117 58.100 0.138 0.000 1.135 143 Y CB 0.465 39.002 38.460 0.129 0.000 1.175 143 Y HN 0.404 nan 8.280 nan 0.000 0.643 144 I N 1.053 121.771 120.570 0.247 0.000 2.775 144 I HA 0.027 4.197 4.170 0.001 0.000 0.290 144 I C 1.476 177.766 176.117 0.289 0.000 1.203 144 I CA 1.129 62.556 61.300 0.212 0.000 1.433 144 I CB -0.102 37.952 38.000 0.091 0.000 1.354 144 I HN 0.841 nan 8.210 nan 0.000 0.579 145 G N 4.442 113.361 108.800 0.199 0.000 2.267 145 G HA2 -0.261 3.700 3.960 0.001 0.000 0.257 145 G HA3 -0.261 3.700 3.960 0.001 0.000 0.257 145 G C 0.545 175.504 174.900 0.099 0.000 0.998 145 G CA 0.448 45.636 45.100 0.147 0.000 0.620 145 G HN 0.611 nan 8.290 nan 0.000 0.529 146 S N -0.553 115.229 115.700 0.136 0.000 2.686 146 S HA 0.465 4.936 4.470 0.001 0.000 0.270 146 S C 1.267 175.871 174.600 0.007 0.000 1.194 146 S CA 0.356 58.599 58.200 0.072 0.000 0.990 146 S CB 1.681 64.933 63.200 0.088 0.000 1.029 146 S HN 0.470 nan 8.310 nan 0.000 0.560 147 E N -0.419 119.732 120.200 -0.082 0.000 2.106 147 E HA -0.158 4.193 4.350 0.001 0.000 0.192 147 E C -0.198 176.178 176.600 -0.373 0.000 0.984 147 E CA 1.309 57.554 56.400 -0.258 0.000 0.806 147 E CB -0.040 29.430 29.700 -0.385 0.000 0.750 147 E HN 0.686 nan 8.360 nan 0.000 0.458 148 Y N 0.646 120.948 120.300 0.004 0.000 2.801 148 Y HA 0.181 4.731 4.550 0.000 0.000 0.318 148 Y C 1.294 177.260 175.900 0.109 0.000 1.073 148 Y CA -0.296 57.828 58.100 0.040 0.000 1.360 148 Y CB 0.265 38.719 38.460 -0.009 0.000 1.220 148 Y HN 0.141 nan 8.280 nan 0.000 0.536 149 E N -0.324 119.999 120.200 0.205 0.000 2.150 149 E HA -0.273 4.077 4.350 0.001 0.000 0.193 149 E C 1.497 178.228 176.600 0.218 0.000 0.985 149 E CA 1.313 57.849 56.400 0.226 0.000 0.814 149 E CB 0.107 29.910 29.700 0.172 0.000 0.752 149 E HN 0.693 nan 8.360 nan 0.000 0.466 150 H N 0.546 119.682 119.070 0.110 0.000 2.276 150 H HA -0.127 4.429 4.556 0.001 0.000 0.301 150 H C 2.184 177.572 175.328 0.101 0.000 1.073 150 H CA 2.361 58.462 56.048 0.087 0.000 1.311 150 H CB -0.208 29.595 29.762 0.067 0.000 1.379 150 H HN 0.064 nan 8.280 nan 0.000 0.494 151 Q N 0.539 120.428 119.800 0.147 0.000 2.133 151 Q HA -0.183 4.157 4.340 0.001 0.000 0.208 151 Q C 2.603 178.627 176.000 0.040 0.000 0.991 151 Q CA 2.367 58.209 55.803 0.064 0.000 0.867 151 Q CB -0.730 28.101 28.738 0.155 0.000 0.911 151 Q HN 0.634 nan 8.270 nan 0.000 0.417 152 S N -0.917 114.859 115.700 0.128 0.000 2.368 152 S HA -0.147 4.323 4.470 0.001 0.000 0.225 152 S C 2.018 176.637 174.600 0.032 0.000 1.030 152 S CA 1.381 59.661 58.200 0.134 0.000 0.999 152 S CB -0.619 62.748 63.200 0.278 0.000 0.844 152 S HN 0.451 nan 8.310 nan 0.000 0.459 153 I N 1.612 122.182 120.570 0.001 0.000 2.233 153 I HA -0.096 4.075 4.170 0.001 0.000 0.243 153 I C 2.772 178.842 176.117 -0.079 0.000 1.093 153 I CA 1.144 62.420 61.300 -0.040 0.000 1.380 153 I CB -0.313 37.666 38.000 -0.035 0.000 1.067 153 I HN 0.221 nan 8.210 nan 0.000 0.413 154 K N 0.772 121.086 120.400 -0.143 0.000 2.127 154 K HA -0.222 4.099 4.320 0.001 0.000 0.208 154 K C 1.901 178.456 176.600 -0.075 0.000 1.047 154 K CA 1.642 57.844 56.287 -0.140 0.000 0.927 154 K CB -0.270 32.113 32.500 -0.195 0.000 0.716 154 K HN 0.311 nan 8.250 nan 0.000 0.450 155 N N 0.920 119.587 118.700 -0.053 0.000 2.084 155 N HA -0.139 4.601 4.740 0.001 0.000 0.190 155 N C 1.724 177.207 175.510 -0.046 0.000 1.030 155 N CA 1.010 54.036 53.050 -0.040 0.000 0.849 155 N CB -0.242 38.230 38.487 -0.025 0.000 1.012 155 N HN 0.079 nan 8.380 nan 0.000 0.423 156 I N 1.430 121.972 120.570 -0.047 0.000 2.163 156 I HA -0.189 3.982 4.170 0.001 0.000 0.243 156 I C 2.274 178.365 176.117 -0.044 0.000 1.085 156 I CA 0.733 62.005 61.300 -0.048 0.000 1.347 156 I CB -0.998 36.974 38.000 -0.047 0.000 1.044 156 I HN 0.102 nan 8.210 nan 0.000 0.408 157 I N 0.486 121.028 120.570 -0.046 0.000 2.118 157 I HA -0.394 3.777 4.170 0.001 0.000 0.241 157 I C 2.760 178.855 176.117 -0.037 0.000 1.070 157 I CA 1.814 63.090 61.300 -0.041 0.000 1.327 157 I CB -0.333 37.639 38.000 -0.047 0.000 1.034 157 I HN 0.370 nan 8.210 nan 0.000 0.405 158 Q N 1.047 120.824 119.800 -0.039 0.000 2.124 158 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 158 Q C 2.271 178.251 176.000 -0.033 0.000 0.977 158 Q CA 1.522 57.305 55.803 -0.033 0.000 0.850 158 Q CB -0.121 28.597 28.738 -0.033 0.000 0.901 158 Q HN 0.532 nan 8.270 nan 0.000 0.429 159 L N 0.036 121.236 121.223 -0.038 0.000 2.093 159 L HA -0.135 4.205 4.340 0.001 0.000 0.208 159 L C 2.394 179.244 176.870 -0.034 0.000 1.085 159 L CA 0.682 55.499 54.840 -0.039 0.000 0.755 159 L CB -0.238 41.793 42.059 -0.047 0.000 0.904 159 L HN 0.177 nan 8.230 nan 0.000 0.435 160 V N -0.492 119.402 119.914 -0.033 0.000 2.358 160 V HA -0.267 3.854 4.120 0.001 0.000 0.246 160 V C 2.085 178.164 176.094 -0.025 0.000 1.047 160 V CA 1.704 63.987 62.300 -0.029 0.000 1.035 160 V CB -0.483 31.323 31.823 -0.029 0.000 0.658 160 V HN 0.397 nan 8.190 nan 0.000 0.452 161 D N 0.587 120.973 120.400 -0.024 0.000 2.133 161 D HA -0.164 4.476 4.640 0.001 0.000 0.195 161 D C 2.198 178.487 176.300 -0.019 0.000 0.997 161 D CA 1.815 55.803 54.000 -0.020 0.000 0.840 161 D CB -0.272 40.516 40.800 -0.019 0.000 0.947 161 D HN 0.448 nan 8.370 nan 0.000 0.452 162 A N 0.323 123.131 122.820 -0.021 0.000 1.897 162 A HA 0.057 4.378 4.320 0.001 0.000 0.215 162 A C 2.352 179.924 177.584 -0.019 0.000 1.181 162 A CA 1.853 53.879 52.037 -0.020 0.000 0.620 162 A CB -0.867 18.119 19.000 -0.022 0.000 0.821 162 A HN 0.302 nan 8.150 nan 0.000 0.443 163 G N -1.169 107.618 108.800 -0.021 0.000 2.422 163 G HA2 -0.118 3.843 3.960 0.001 0.000 0.218 163 G HA3 -0.118 3.843 3.960 0.001 0.000 0.218 163 G C 1.433 176.323 174.900 -0.016 0.000 1.140 163 G CA 1.054 46.142 45.100 -0.020 0.000 0.775 163 G HN 0.309 nan 8.290 nan 0.000 0.545 164 M N 0.610 120.200 119.600 -0.017 0.000 2.229 164 M HA 0.074 4.555 4.480 0.001 0.000 0.264 164 M C 2.286 178.579 176.300 -0.011 0.000 1.063 164 M CA 0.886 56.177 55.300 -0.015 0.000 1.114 164 M CB -0.673 31.918 32.600 -0.016 0.000 1.387 164 M HN 0.214 nan 8.290 nan 0.000 0.420 165 K N -0.972 119.422 120.400 -0.011 0.000 2.280 165 K HA -0.058 4.262 4.320 0.001 0.000 0.202 165 K C 1.673 178.270 176.600 -0.005 0.000 1.047 165 K CA 0.884 57.166 56.287 -0.008 0.000 0.942 165 K CB 0.212 32.707 32.500 -0.009 0.000 0.739 165 K HN 0.158 nan 8.250 nan 0.000 0.457 166 V N -0.792 119.119 119.914 -0.005 0.000 3.382 166 V HA 0.162 4.283 4.120 0.001 0.000 0.296 166 V C 0.451 176.548 176.094 0.005 0.000 1.529 166 V CA 0.675 62.975 62.300 -0.001 0.000 1.048 166 V CB 1.068 32.888 31.823 -0.005 0.000 0.878 166 V HN 0.500 nan 8.190 nan 0.000 0.442 167 G N 1.335 110.135 108.800 0.001 0.000 2.132 167 G HA2 -0.259 3.701 3.960 0.001 0.000 0.228 167 G HA3 -0.259 3.701 3.960 0.001 0.000 0.228 167 G C -0.104 174.794 174.900 -0.004 0.000 1.000 167 G CA 0.429 45.531 45.100 0.004 0.000 0.693 167 G HN 0.433 nan 8.290 nan 0.000 0.515 168 M N 1.624 121.218 119.600 -0.010 0.000 2.061 168 M HA 0.593 5.073 4.480 0.001 0.000 0.346 168 M C -2.308 173.982 176.300 -0.017 0.000 1.112 168 M CA -2.854 52.438 55.300 -0.014 0.000 1.021 168 M CB 1.167 33.757 32.600 -0.018 0.000 1.530 168 M HN -0.053 nan 8.290 nan 0.000 0.437 169 P HA 0.220 nan 4.420 nan 0.000 0.269 169 P C -1.016 176.276 177.300 -0.014 0.000 1.215 169 P CA -0.198 62.898 63.100 -0.008 0.000 0.780 169 P CB 0.534 32.242 31.700 0.014 0.000 0.898 170 T N 2.648 117.192 114.554 -0.016 0.000 2.829 170 T HA 0.509 4.860 4.350 0.001 0.000 0.280 170 T C -0.240 174.447 174.700 -0.022 0.000 0.999 170 T CA -0.392 61.691 62.100 -0.027 0.000 0.983 170 T CB 0.558 69.405 68.868 -0.034 0.000 0.968 170 T HN 0.313 nan 8.240 nan 0.000 0.446 171 M N 3.175 122.756 119.600 -0.032 0.000 2.149 171 M HA 0.639 5.119 4.480 0.001 0.000 0.342 171 M C -0.599 175.669 176.300 -0.053 0.000 1.068 171 M CA -0.817 54.465 55.300 -0.030 0.000 0.991 171 M CB 0.804 33.385 32.600 -0.031 0.000 1.596 171 M HN 0.710 nan 8.290 nan 0.000 0.439 172 A N 5.133 127.922 122.820 -0.051 0.000 2.274 172 A HA 0.665 4.986 4.320 0.001 0.000 0.309 172 A C -0.872 176.667 177.584 -0.076 0.000 1.226 172 A CA -0.597 51.399 52.037 -0.068 0.000 0.853 172 A CB 0.596 19.561 19.000 -0.059 0.000 1.146 172 A HN 0.644 nan 8.150 nan 0.000 0.518 173 V N 2.377 122.230 119.914 -0.102 0.000 2.459 173 V HA 0.496 4.616 4.120 0.001 0.000 0.295 173 V C 0.605 176.628 176.094 -0.118 0.000 1.029 173 V CA -0.348 61.886 62.300 -0.111 0.000 0.874 173 V CB 1.619 33.375 31.823 -0.112 0.000 0.985 173 V HN 0.973 nan 8.190 nan 0.000 0.438 174 T N 1.296 115.815 114.554 -0.060 0.000 2.739 174 T HA 0.586 4.937 4.350 0.001 0.000 0.298 174 T C 0.359 175.150 174.700 0.153 0.000 0.929 174 T CA -0.235 61.893 62.100 0.047 0.000 1.014 174 T CB 0.699 69.691 68.868 0.207 0.000 0.914 174 T HN 0.951 nan 8.240 nan 0.000 0.509 175 G N 2.299 111.087 108.800 -0.020 0.000 2.389 175 G HA2 0.610 4.570 3.960 0.001 0.000 0.317 175 G HA3 0.610 4.570 3.960 0.001 0.000 0.317 175 G C -0.670 174.451 174.900 0.368 0.000 1.137 175 G CA -0.735 44.442 45.100 0.129 0.000 0.870 175 G HN 0.801 nan 8.290 nan 0.000 0.496 183 D N -1.247 119.105 120.400 -0.080 0.000 2.506 183 D HA 0.018 4.658 4.640 0.001 0.000 0.254 183 D C 0.766 177.169 176.300 0.172 0.000 1.089 183 D CA -0.633 53.421 54.000 0.090 0.000 1.050 183 D CB 0.727 41.556 40.800 0.049 0.000 1.221 183 D HN -0.086 nan 8.370 nan 0.000 0.589 184 Q N 0.454 120.374 119.800 0.199 0.000 2.045 184 Q HA -0.282 4.059 4.340 0.001 0.000 0.206 184 Q C 2.030 178.114 176.000 0.140 0.000 0.991 184 Q CA 2.198 58.128 55.803 0.212 0.000 0.851 184 Q CB -0.198 28.617 28.738 0.127 0.000 0.911 184 Q HN 0.701 nan 8.270 nan 0.000 0.418 185 R N -0.829 119.724 120.500 0.087 0.000 2.117 185 R HA -0.226 4.115 4.340 0.001 0.000 0.243 185 R C 2.262 178.584 176.300 0.037 0.000 1.143 185 R CA 1.767 57.898 56.100 0.051 0.000 0.968 185 R CB -1.121 29.205 30.300 0.043 0.000 0.863 185 R HN 0.406 nan 8.270 nan 0.000 0.444 186 Y N 0.958 121.205 120.300 -0.088 0.000 2.133 186 Y HA -0.151 4.400 4.550 0.001 0.000 0.287 186 Y C 1.729 177.545 175.900 -0.139 0.000 1.134 186 Y CA 1.649 59.645 58.100 -0.174 0.000 1.133 186 Y CB -0.447 37.807 38.460 -0.344 0.000 0.987 186 Y HN -0.025 nan 8.280 nan 0.000 0.502 187 F N 0.011 119.948 119.950 -0.021 0.000 2.269 187 F HA -0.166 4.362 4.527 0.001 0.000 0.301 187 F C 2.661 178.362 175.800 -0.166 0.000 1.082 187 F CA 1.480 59.410 58.000 -0.116 0.000 1.360 187 F CB -1.062 38.004 39.000 0.111 0.000 1.041 187 F HN 0.009 nan 8.300 nan 0.000 0.512 188 S N 0.395 116.119 115.700 0.040 0.000 2.353 188 S HA -0.201 4.270 4.470 0.001 0.000 0.222 188 S C 2.101 176.650 174.600 -0.085 0.000 1.035 188 S CA 1.295 59.479 58.200 -0.027 0.000 1.025 188 S CB -0.686 62.502 63.200 -0.021 0.000 0.902 188 S HN 0.328 nan 8.310 nan 0.000 0.440 189 L N 1.685 122.823 121.223 -0.142 0.000 1.989 189 L HA -0.134 4.207 4.340 0.001 0.000 0.211 189 L C 2.371 179.134 176.870 -0.177 0.000 1.071 189 L CA 2.140 56.888 54.840 -0.154 0.000 0.749 189 L CB -0.869 41.083 42.059 -0.178 0.000 0.890 189 L HN 0.263 nan 8.230 nan 0.000 0.431 190 A N -1.172 121.466 122.820 -0.303 0.000 1.877 190 A HA -0.219 4.101 4.320 0.001 0.000 0.216 190 A C 2.332 179.860 177.584 -0.095 0.000 1.186 190 A CA 2.495 54.400 52.037 -0.220 0.000 0.620 190 A CB -1.413 17.403 19.000 -0.306 0.000 0.822 190 A HN 0.644 nan 8.150 nan 0.000 0.443 191 T N -1.763 112.754 114.554 -0.061 0.000 2.777 191 T HA -0.156 4.195 4.350 0.001 0.000 0.266 191 T C 1.970 176.637 174.700 -0.055 0.000 1.040 191 T CA 1.464 63.539 62.100 -0.042 0.000 1.141 191 T CB -0.273 68.572 68.868 -0.038 0.000 0.868 191 T HN 0.396 nan 8.240 nan 0.000 0.444 192 R N 1.537 122.000 120.500 -0.062 0.000 2.075 192 R HA 0.159 4.499 4.340 0.001 0.000 0.232 192 R C 2.360 178.631 176.300 -0.049 0.000 1.126 192 R CA 1.210 57.276 56.100 -0.056 0.000 0.963 192 R CB -1.021 29.245 30.300 -0.056 0.000 0.858 192 R HN 0.535 nan 8.270 nan 0.000 0.435 193 I N 0.512 121.052 120.570 -0.051 0.000 2.127 193 I HA -0.286 3.884 4.170 0.001 0.000 0.241 193 I C 2.342 178.437 176.117 -0.036 0.000 1.075 193 I CA 1.488 62.764 61.300 -0.039 0.000 1.334 193 I CB -0.800 37.178 38.000 -0.036 0.000 1.040 193 I HN 0.332 nan 8.210 nan 0.000 0.405 194 A N 1.143 123.938 122.820 -0.041 0.000 1.869 194 A HA -0.282 4.038 4.320 0.001 0.000 0.218 194 A C 2.578 180.138 177.584 -0.039 0.000 1.203 194 A CA 2.572 54.585 52.037 -0.040 0.000 0.638 194 A CB -1.071 17.903 19.000 -0.044 0.000 0.831 194 A HN 0.480 nan 8.150 nan 0.000 0.450 195 A N -0.793 122.002 122.820 -0.042 0.000 1.908 195 A HA -0.185 4.135 4.320 0.001 0.000 0.218 195 A C 1.996 179.557 177.584 -0.038 0.000 1.181 195 A CA 2.183 54.194 52.037 -0.043 0.000 0.627 195 A CB -0.544 18.426 19.000 -0.049 0.000 0.818 195 A HN 0.645 nan 8.150 nan 0.000 0.445 196 E N -1.170 119.008 120.200 -0.036 0.000 2.072 196 E HA -0.169 4.182 4.350 0.001 0.000 0.191 196 E C 1.960 178.544 176.600 -0.027 0.000 0.985 196 E CA 1.353 57.735 56.400 -0.031 0.000 0.801 196 E CB -0.189 29.494 29.700 -0.029 0.000 0.750 196 E HN 0.377 nan 8.360 nan 0.000 0.452 197 M N -1.176 118.407 119.600 -0.028 0.000 2.149 197 M HA -0.003 4.478 4.480 0.001 0.000 0.261 197 M C 1.710 177.994 176.300 -0.027 0.000 1.064 197 M CA 1.914 57.199 55.300 -0.026 0.000 1.102 197 M CB -0.455 32.128 32.600 -0.029 0.000 1.369 197 M HN 0.399 nan 8.290 nan 0.000 0.408 198 G N -2.205 106.577 108.800 -0.030 0.000 2.870 198 G HA2 0.091 4.051 3.960 0.001 0.000 0.216 198 G HA3 0.091 4.051 3.960 0.001 0.000 0.216 198 G C 0.204 175.086 174.900 -0.031 0.000 0.973 198 G CA -0.093 44.989 45.100 -0.029 0.000 0.807 198 G HN 0.732 nan 8.290 nan 0.000 0.573 199 A N 0.367 123.167 122.820 -0.033 0.000 2.546 199 A HA 0.528 4.848 4.320 0.001 0.000 0.243 199 A C 1.258 178.824 177.584 -0.029 0.000 1.063 199 A CA 1.075 53.093 52.037 -0.032 0.000 0.757 199 A CB 0.408 19.387 19.000 -0.035 0.000 0.991 199 A HN 0.332 nan 8.150 nan 0.000 0.503 200 Q N 1.071 120.858 119.800 -0.022 0.000 2.269 200 Q HA 0.235 4.576 4.340 0.001 0.000 0.201 200 Q C -0.151 175.842 176.000 -0.013 0.000 0.946 200 Q CA 1.080 56.870 55.803 -0.021 0.000 0.877 200 Q CB 0.116 28.848 28.738 -0.011 0.000 0.963 200 Q HN 0.797 nan 8.270 nan 0.000 0.472 201 I N 0.606 121.183 120.570 0.012 0.000 2.465 201 I HA 0.320 4.490 4.170 0.001 0.000 0.291 201 I C -0.857 175.268 176.117 0.014 0.000 1.014 201 I CA -1.017 60.310 61.300 0.045 0.000 1.093 201 I CB 1.905 39.985 38.000 0.133 0.000 1.267 201 I HN -0.102 nan 8.210 nan 0.000 0.431 202 I N 5.080 125.654 120.570 0.006 0.000 2.377 202 I HA 0.391 4.561 4.170 0.001 0.000 0.293 202 I C -0.130 175.979 176.117 -0.013 0.000 0.987 202 I CA -0.627 60.662 61.300 -0.019 0.000 1.185 202 I CB 1.623 39.602 38.000 -0.036 0.000 1.341 202 I HN 0.597 nan 8.210 nan 0.000 0.455 203 K N 3.760 124.131 120.400 -0.047 0.000 2.292 203 K HA 0.677 4.997 4.320 0.001 0.000 0.257 203 K C -0.708 175.800 176.600 -0.154 0.000 0.940 203 K CA -0.219 56.022 56.287 -0.078 0.000 0.811 203 K CB 1.845 34.292 32.500 -0.087 0.000 1.120 203 K HN 0.769 nan 8.250 nan 0.000 0.428 204 T N 1.756 116.185 114.554 -0.208 0.000 2.665 204 T HA 0.393 4.743 4.350 0.001 0.000 0.303 204 T C -1.745 172.673 174.700 -0.470 0.000 1.334 204 T CA -0.538 61.355 62.100 -0.344 0.000 1.011 204 T CB 0.284 69.036 68.868 -0.193 0.000 1.573 204 T HN 0.365 nan 8.240 nan 0.000 0.492 205 Y N 0.635 120.720 120.300 -0.359 0.000 2.376 205 Y HA 0.569 5.119 4.550 0.001 0.000 0.325 205 Y C -0.038 175.724 175.900 -0.229 0.000 1.199 205 Y CA -0.733 57.199 58.100 -0.280 0.000 1.206 205 Y CB 0.714 38.984 38.460 -0.317 0.000 1.229 205 Y HN 0.629 nan 8.280 nan 0.000 0.480 206 Y N 1.137 121.410 120.300 -0.045 0.000 2.326 206 Y HA 0.491 5.041 4.550 0.001 0.000 0.333 206 Y C -0.807 175.060 175.900 -0.055 0.000 1.240 206 Y CA -0.291 57.647 58.100 -0.271 0.000 1.365 206 Y CB 0.679 38.913 38.460 -0.377 0.000 1.289 206 Y HN 0.354 nan 8.280 nan 0.000 0.548 207 V N 6.434 125.790 119.914 -0.930 0.000 2.638 207 V HA 0.128 4.248 4.120 0.001 0.000 0.306 207 V C 0.291 176.077 176.094 -0.513 0.000 1.052 207 V CA -0.601 61.493 62.300 -0.343 0.000 0.885 207 V CB 1.821 33.682 31.823 0.064 0.000 0.999 207 V HN 0.959 nan 8.190 nan 0.000 0.424 208 E N 2.602 122.779 120.200 -0.039 0.000 2.153 208 E HA -0.070 4.280 4.350 0.001 0.000 0.194 208 E C 0.831 177.476 176.600 0.075 0.000 0.988 208 E CA 0.972 57.447 56.400 0.125 0.000 0.811 208 E CB 0.301 30.105 29.700 0.173 0.000 0.746 208 E HN 0.412 nan 8.360 nan 0.000 0.466 209 K N -0.886 119.544 120.400 0.050 0.000 2.413 209 K HA 0.305 4.625 4.320 0.001 0.000 0.257 209 K C -0.375 176.266 176.600 0.067 0.000 0.946 209 K CA 0.284 56.610 56.287 0.067 0.000 0.823 209 K CB 1.428 33.969 32.500 0.068 0.000 1.109 209 K HN 0.177 nan 8.250 nan 0.000 0.427 210 G N 4.068 112.913 108.800 0.075 0.000 2.141 210 G HA2 -0.277 3.683 3.960 0.001 0.000 0.231 210 G HA3 -0.277 3.683 3.960 0.001 0.000 0.231 210 G C 0.326 175.271 174.900 0.074 0.000 0.984 210 G CA 0.177 45.318 45.100 0.069 0.000 0.660 210 G HN 0.689 nan 8.290 nan 0.000 0.525 211 F N 1.546 121.431 119.950 -0.108 0.000 2.161 211 F HA -0.044 4.484 4.527 0.001 0.000 0.300 211 F C 2.419 178.184 175.800 -0.058 0.000 1.089 211 F CA 2.428 60.340 58.000 -0.147 0.000 1.282 211 F CB 0.044 38.859 39.000 -0.309 0.000 1.010 211 F HN 0.431 nan 8.300 nan 0.000 0.485 212 E N -0.054 120.148 120.200 0.005 0.000 2.097 212 E HA -0.273 4.077 4.350 0.001 0.000 0.196 212 E C 2.288 178.808 176.600 -0.135 0.000 1.000 212 E CA 1.576 57.938 56.400 -0.063 0.000 0.804 212 E CB -0.361 29.350 29.700 0.019 0.000 0.740 212 E HN 0.478 nan 8.360 nan 0.000 0.454 213 R N 0.480 120.924 120.500 -0.094 0.000 2.096 213 R HA -0.061 4.280 4.340 0.001 0.000 0.235 213 R C 2.500 178.717 176.300 -0.138 0.000 1.127 213 R CA 0.950 56.999 56.100 -0.085 0.000 0.968 213 R CB -0.242 30.036 30.300 -0.037 0.000 0.861 213 R HN 0.195 nan 8.270 nan 0.000 0.440 214 I N -0.091 120.351 120.570 -0.212 0.000 2.142 214 I HA -0.286 3.884 4.170 0.001 0.000 0.240 214 I C 2.194 178.118 176.117 -0.321 0.000 1.078 214 I CA 1.319 62.463 61.300 -0.260 0.000 1.343 214 I CB -0.398 37.398 38.000 -0.341 0.000 1.046 214 I HN 0.006 nan 8.210 nan 0.000 0.405 215 V N 1.199 120.824 119.914 -0.482 0.000 2.287 215 V HA -0.328 3.792 4.120 0.001 0.000 0.248 215 V C 2.729 178.702 176.094 -0.201 0.000 1.053 215 V CA 2.179 64.266 62.300 -0.356 0.000 1.027 215 V CB -0.956 30.655 31.823 -0.353 0.000 0.646 215 V HN 0.524 nan 8.190 nan 0.000 0.447 216 A N 0.114 122.834 122.820 -0.166 0.000 1.972 216 A HA -0.089 4.231 4.320 0.001 0.000 0.219 216 A C 2.285 179.812 177.584 -0.095 0.000 1.169 216 A CA 1.857 53.829 52.037 -0.108 0.000 0.635 216 A CB -0.955 17.996 19.000 -0.082 0.000 0.810 216 A HN 0.578 nan 8.150 nan 0.000 0.446 217 G N -1.988 106.750 108.800 -0.102 0.000 2.712 217 G HA2 0.115 4.075 3.960 0.001 0.000 0.212 217 G HA3 0.115 4.075 3.960 0.001 0.000 0.212 217 G C 0.540 175.390 174.900 -0.083 0.000 1.142 217 G CA 0.714 45.765 45.100 -0.082 0.000 0.789 217 G HN 0.492 nan 8.290 nan 0.000 0.535 218 C N 2.094 121.333 119.300 -0.103 0.000 2.347 218 C HA 0.547 5.007 4.460 0.001 0.000 0.353 218 C C -1.017 173.920 174.990 -0.089 0.000 1.273 218 C CA -1.887 57.075 59.018 -0.095 0.000 1.861 218 C CB 1.530 29.203 27.740 -0.112 0.000 2.420 218 C HN 0.232 nan 8.230 nan 0.000 0.542 219 P HA 0.076 nan 4.420 nan 0.000 0.255 219 P C -0.089 177.162 177.300 -0.082 0.000 1.248 219 P CA 0.679 63.736 63.100 -0.072 0.000 0.807 219 P CB -0.100 31.565 31.700 -0.057 0.000 1.150 220 V N -5.391 114.469 119.914 -0.090 0.000 3.141 220 V HA 0.705 4.825 4.120 0.001 0.000 0.312 220 V C -3.162 172.856 176.094 -0.126 0.000 1.157 220 V CA -3.386 58.850 62.300 -0.106 0.000 1.041 220 V CB 1.200 32.973 31.823 -0.083 0.000 1.071 220 V HN -0.371 nan 8.190 nan 0.000 0.441 221 P HA 0.358 nan 4.420 nan 0.000 0.266 221 P C -0.719 176.549 177.300 -0.054 0.000 1.195 221 P CA 0.437 63.415 63.100 -0.203 0.000 0.768 221 P CB 0.306 31.697 31.700 -0.514 0.000 0.838 222 I N 2.599 123.163 120.570 -0.010 0.000 2.441 222 I HA 0.334 4.504 4.170 0.001 0.000 0.295 222 I C -0.394 175.797 176.117 0.123 0.000 0.994 222 I CA -0.833 60.490 61.300 0.038 0.000 1.144 222 I CB 1.879 39.875 38.000 -0.007 0.000 1.314 222 I HN -0.019 nan 8.210 nan 0.000 0.445 223 V N 6.722 126.703 119.914 0.111 0.000 2.769 223 V HA 0.503 4.623 4.120 0.001 0.000 0.312 223 V C -0.318 175.812 176.094 0.060 0.000 1.061 223 V CA -0.668 61.696 62.300 0.106 0.000 0.931 223 V CB 2.304 34.172 31.823 0.075 0.000 1.010 223 V HN 0.553 nan 8.190 nan 0.000 0.433 224 I N 1.789 122.397 120.570 0.063 0.000 2.460 224 I HA 0.943 5.113 4.170 0.001 0.000 0.298 224 I C 0.155 176.259 176.117 -0.022 0.000 0.989 224 I CA -0.484 60.827 61.300 0.019 0.000 1.173 224 I CB 1.775 39.813 38.000 0.064 0.000 1.338 224 I HN 0.602 nan 8.210 nan 0.000 0.456 225 A N 4.019 126.769 122.820 -0.116 0.000 2.316 225 A HA 0.622 4.943 4.320 0.001 0.000 0.284 225 A C 1.176 178.838 177.584 0.131 0.000 1.115 225 A CA 0.022 52.039 52.037 -0.034 0.000 0.812 225 A CB 0.765 19.642 19.000 -0.205 0.000 1.064 225 A HN 1.058 nan 8.150 nan 0.000 0.489 226 G N 0.608 109.509 108.800 0.169 0.000 2.394 226 G HA2 0.413 4.374 3.960 0.001 0.000 0.215 226 G HA3 0.413 4.374 3.960 0.001 0.000 0.215 226 G C 1.144 176.168 174.900 0.206 0.000 1.165 226 G CA 1.004 46.193 45.100 0.149 0.000 0.784 226 G HN 2.324 nan 8.290 nan 0.000 0.535 227 G N -0.008 108.967 108.800 0.292 0.000 2.568 227 G HA2 -0.133 3.827 3.960 0.001 0.000 0.222 227 G HA3 -0.133 3.827 3.960 0.001 0.000 0.222 227 G C 0.084 175.047 174.900 0.105 0.000 1.321 227 G CA 0.031 45.268 45.100 0.228 0.000 0.893 227 G HN 1.098 nan 8.290 nan 0.000 0.569 228 K N 0.231 120.659 120.400 0.048 0.000 2.469 228 K HA 0.438 4.758 4.320 0.001 0.000 0.274 228 K C 0.489 177.075 176.600 -0.025 0.000 0.983 228 K CA 0.365 56.655 56.287 0.006 0.000 0.974 228 K CB 0.592 33.091 32.500 -0.001 0.000 0.913 228 K HN 0.692 nan 8.250 nan 0.000 0.493 229 K N 2.562 122.924 120.400 -0.062 0.000 2.489 229 K HA 0.058 4.378 4.320 0.001 0.000 0.278 229 K C -0.934 175.632 176.600 -0.057 0.000 1.000 229 K CA 0.262 56.496 56.287 -0.089 0.000 1.012 229 K CB 0.229 32.660 32.500 -0.115 0.000 0.903 229 K HN 0.596 nan 8.250 nan 0.000 0.485 230 L N 5.484 126.671 121.223 -0.060 0.000 2.283 230 L HA 0.581 4.922 4.340 0.001 0.000 0.259 230 L C -2.123 174.719 176.870 -0.048 0.000 1.027 230 L CA -2.776 52.039 54.840 -0.042 0.000 0.828 230 L CB 2.020 44.058 42.059 -0.035 0.000 1.380 230 L HN 0.688 nan 8.230 nan 0.000 0.425 231 P HA 0.035 nan 4.420 nan 0.000 0.265 231 P C -0.324 176.955 177.300 -0.036 0.000 1.193 231 P CA 0.014 63.110 63.100 -0.007 0.000 0.765 231 P CB 0.994 32.710 31.700 0.027 0.000 0.823 232 E N 2.553 122.696 120.200 -0.094 0.000 2.065 232 E HA -0.240 4.110 4.350 0.001 0.000 0.201 232 E C 2.088 178.624 176.600 -0.106 0.000 1.016 232 E CA 1.404 57.652 56.400 -0.253 0.000 0.818 232 E CB -0.502 28.778 29.700 -0.701 0.000 0.749 232 E HN 0.405 nan 8.360 nan 0.000 0.453 233 R N 0.917 121.497 120.500 0.133 0.000 2.113 233 R HA -0.241 4.099 4.340 0.001 0.000 0.244 233 R C 1.883 178.227 176.300 0.074 0.000 1.142 233 R CA 2.015 58.284 56.100 0.283 0.000 0.953 233 R CB -0.223 30.238 30.300 0.268 0.000 0.860 233 R HN 0.362 nan 8.270 nan 0.000 0.438 234 E N -0.663 119.551 120.200 0.024 0.000 2.107 234 E HA -0.110 4.240 4.350 0.001 0.000 0.191 234 E C 1.958 178.534 176.600 -0.039 0.000 0.982 234 E CA 0.932 57.325 56.400 -0.011 0.000 0.809 234 E CB -0.069 29.624 29.700 -0.011 0.000 0.756 234 E HN 0.438 nan 8.360 nan 0.000 0.459 235 A N 1.385 124.171 122.820 -0.057 0.000 1.877 235 A HA -0.151 4.169 4.320 0.001 0.000 0.216 235 A C 2.204 179.746 177.584 -0.070 0.000 1.186 235 A CA 0.975 52.966 52.037 -0.076 0.000 0.620 235 A CB -0.660 18.281 19.000 -0.099 0.000 0.822 235 A HN 0.118 nan 8.150 nan 0.000 0.443 236 L N -0.750 120.438 121.223 -0.059 0.000 2.042 236 L HA -0.203 4.137 4.340 0.001 0.000 0.210 236 L C 2.750 179.640 176.870 0.033 0.000 1.076 236 L CA 1.568 56.400 54.840 -0.014 0.000 0.749 236 L CB -0.572 41.488 42.059 0.002 0.000 0.893 236 L HN 0.422 nan 8.230 nan 0.000 0.432 237 E N 0.255 120.459 120.200 0.006 0.000 2.085 237 E HA -0.284 4.066 4.350 0.001 0.000 0.194 237 E C 2.157 178.744 176.600 -0.022 0.000 0.994 237 E CA 1.759 58.165 56.400 0.009 0.000 0.801 237 E CB -0.145 29.533 29.700 -0.036 0.000 0.743 237 E HN 0.484 nan 8.360 nan 0.000 0.453 238 M N -0.107 119.413 119.600 -0.134 0.000 2.080 238 M HA -0.208 4.272 4.480 0.001 0.000 0.260 238 M C 2.507 178.615 176.300 -0.320 0.000 1.068 238 M CA 1.767 56.858 55.300 -0.347 0.000 1.109 238 M CB -0.389 32.038 32.600 -0.289 0.000 1.342 238 M HN 0.125 nan 8.290 nan 0.000 0.405 239 C N 0.021 119.241 119.300 -0.133 0.000 2.388 239 C HA -0.231 4.229 4.460 0.001 0.000 0.277 239 C C 2.320 177.294 174.990 -0.026 0.000 1.210 239 C CA 1.436 60.411 59.018 -0.071 0.000 1.743 239 C CB -1.619 26.118 27.740 -0.005 0.000 2.047 239 C HN 0.927 nan 8.230 nan 0.000 0.458 240 W N 1.022 122.257 121.300 -0.108 0.000 2.318 240 W HA -0.220 4.440 4.660 0.001 0.000 0.313 240 W C 2.563 179.043 176.519 -0.066 0.000 1.221 240 W CA 1.812 59.121 57.345 -0.060 0.000 1.266 240 W CB -0.352 29.083 29.460 -0.041 0.000 1.150 240 W HN 0.349 nan 8.180 nan 0.000 0.496 241 Q N 0.051 119.963 119.800 0.186 0.000 2.050 241 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 241 Q C 2.394 178.356 176.000 -0.064 0.000 0.980 241 Q CA 1.974 57.819 55.803 0.070 0.000 0.840 241 Q CB -1.427 27.272 28.738 -0.065 0.000 0.898 241 Q HN 0.444 nan 8.270 nan 0.000 0.424 242 A N 1.432 124.128 122.820 -0.206 0.000 1.865 242 A HA -0.186 4.134 4.320 0.001 0.000 0.217 242 A C 2.099 179.713 177.584 0.050 0.000 1.191 242 A CA 1.475 53.470 52.037 -0.071 0.000 0.623 242 A CB -0.609 18.299 19.000 -0.154 0.000 0.826 242 A HN 0.270 nan 8.150 nan 0.000 0.444 243 I N 0.411 120.928 120.570 -0.088 0.000 2.163 243 I HA -0.230 3.940 4.170 0.001 0.000 0.243 243 I C 2.180 178.173 176.117 -0.207 0.000 1.085 243 I CA 2.199 63.423 61.300 -0.126 0.000 1.347 243 I CB -1.669 36.212 38.000 -0.199 0.000 1.044 243 I HN 0.421 nan 8.210 nan 0.000 0.408 244 D N 0.728 120.867 120.400 -0.435 0.000 2.182 244 D HA -0.224 4.416 4.640 0.001 0.000 0.201 244 D C 1.824 178.038 176.300 -0.143 0.000 0.986 244 D CA 1.243 54.956 54.000 -0.478 0.000 0.847 244 D CB 0.037 40.291 40.800 -0.910 0.000 0.942 244 D HN 0.422 nan 8.370 nan 0.000 0.467 245 Q N -1.497 118.315 119.800 0.019 0.000 2.222 245 Q HA 0.331 4.671 4.340 0.001 0.000 0.206 245 Q C 0.814 176.909 176.000 0.159 0.000 0.877 245 Q CA 0.330 56.230 55.803 0.163 0.000 0.958 245 Q CB 1.015 29.985 28.738 0.385 0.000 1.075 245 Q HN 0.347 nan 8.270 nan 0.000 0.483 246 G N 0.256 109.107 108.800 0.084 0.000 2.163 246 G HA2 -0.231 3.729 3.960 0.001 0.000 0.213 246 G HA3 -0.231 3.729 3.960 0.001 0.000 0.213 246 G C 0.242 175.178 174.900 0.060 0.000 0.991 246 G CA -0.205 44.914 45.100 0.031 0.000 0.653 246 G HN 0.489 nan 8.290 nan 0.000 0.518 247 A N 0.246 123.175 122.820 0.181 0.000 2.425 247 A HA 0.695 5.015 4.320 0.001 0.000 0.242 247 A C 1.441 179.086 177.584 0.102 0.000 1.077 247 A CA 1.157 53.310 52.037 0.193 0.000 0.781 247 A CB 0.491 19.676 19.000 0.308 0.000 1.020 247 A HN 0.968 nan 8.150 nan 0.000 0.494 248 S N 0.120 115.891 115.700 0.119 0.000 2.535 248 S HA 0.432 4.902 4.470 0.001 0.000 0.214 248 S C 0.727 175.475 174.600 0.247 0.000 0.980 248 S CA 0.453 58.747 58.200 0.156 0.000 0.907 248 S CB 0.131 63.407 63.200 0.127 0.000 0.790 248 S HN 1.473 nan 8.310 nan 0.000 0.510 249 G N 0.806 109.715 108.800 0.182 0.000 2.523 249 G HA2 0.501 4.462 3.960 0.001 0.000 0.291 249 G HA3 0.501 4.462 3.960 0.001 0.000 0.291 249 G C -1.613 173.335 174.900 0.080 0.000 1.450 249 G CA -0.321 44.847 45.100 0.113 0.000 0.790 249 G HN 0.502 nan 8.290 nan 0.000 0.496 250 V N -1.702 118.241 119.914 0.049 0.000 2.789 250 V HA 0.860 4.981 4.120 0.001 0.000 0.311 250 V C -1.597 174.518 176.094 0.036 0.000 1.073 250 V CA -0.967 61.356 62.300 0.038 0.000 0.921 250 V CB 2.143 33.980 31.823 0.024 0.000 1.009 250 V HN 0.809 nan 8.190 nan 0.000 0.426 251 D N 5.161 125.587 120.400 0.044 0.000 2.453 251 D HA 0.450 5.090 4.640 0.001 0.000 0.238 251 D C -0.471 175.891 176.300 0.104 0.000 1.088 251 D CA -0.488 53.557 54.000 0.074 0.000 0.854 251 D CB 1.461 42.303 40.800 0.070 0.000 1.076 251 D HN 0.541 nan 8.370 nan 0.000 0.533 252 M N 3.725 123.391 119.600 0.110 0.000 2.069 252 M HA 0.339 4.819 4.480 0.001 0.000 0.349 252 M C 1.116 177.540 176.300 0.208 0.000 1.194 252 M CA -0.465 54.898 55.300 0.105 0.000 1.081 252 M CB 0.688 33.311 32.600 0.038 0.000 1.500 252 M HN 0.543 nan 8.290 nan 0.000 0.438 253 G N 2.992 111.969 108.800 0.296 0.000 2.583 253 G HA2 -0.051 3.910 3.960 0.001 0.000 0.215 253 G HA3 -0.051 3.910 3.960 0.001 0.000 0.215 253 G C 1.414 176.302 174.900 -0.020 0.000 1.481 253 G CA 0.135 45.656 45.100 0.701 0.000 0.948 253 G HN 0.528 nan 8.290 nan 0.000 0.511 254 R N 0.600 120.828 120.500 -0.453 0.000 2.103 254 R HA -0.047 4.293 4.340 0.001 0.000 0.242 254 R C 2.312 178.159 176.300 -0.754 0.000 1.142 254 R CA 1.393 56.836 56.100 -1.096 0.000 0.960 254 R CB -0.400 29.656 30.300 -0.407 0.000 0.858 254 R HN 0.286 nan 8.270 nan 0.000 0.439 255 N N -0.051 118.442 118.700 -0.345 0.000 2.585 255 N HA -0.107 4.634 4.740 0.001 0.000 0.188 255 N C 1.156 176.539 175.510 -0.212 0.000 1.102 255 N CA 1.030 53.946 53.050 -0.223 0.000 0.920 255 N CB 0.193 38.608 38.487 -0.121 0.000 0.963 255 N HN 0.327 nan 8.380 nan 0.000 0.447 256 I N -0.804 119.625 120.570 -0.236 0.000 3.393 256 I HA -0.051 4.119 4.170 0.001 0.000 0.250 256 I C 1.632 177.698 176.117 -0.084 0.000 1.122 256 I CA 0.214 61.460 61.300 -0.089 0.000 1.484 256 I CB -0.546 37.504 38.000 0.082 0.000 1.468 256 I HN -0.089 nan 8.210 nan 0.000 0.461 257 F N 1.176 121.129 119.950 0.005 0.000 2.333 257 F HA -0.080 4.447 4.527 0.001 0.000 0.300 257 F C 2.258 178.041 175.800 -0.028 0.000 1.083 257 F CA 0.782 58.773 58.000 -0.017 0.000 1.395 257 F CB -0.955 38.044 39.000 -0.003 0.000 1.056 257 F HN 0.074 nan 8.300 nan 0.000 0.529 258 Q N 0.491 120.071 119.800 -0.367 0.000 2.354 258 Q HA 0.054 4.395 4.340 0.001 0.000 0.203 258 Q C 1.088 177.009 176.000 -0.132 0.000 0.933 258 Q CA 0.190 55.858 55.803 -0.226 0.000 0.901 258 Q CB 0.150 28.697 28.738 -0.320 0.000 1.007 258 Q HN 0.375 nan 8.270 nan 0.000 0.495 259 S N 0.888 116.512 115.700 -0.125 0.000 2.563 259 S HA -0.076 4.394 4.470 0.001 0.000 0.284 259 S C 0.541 175.125 174.600 -0.027 0.000 1.331 259 S CA -0.343 57.827 58.200 -0.049 0.000 1.047 259 S CB 0.474 63.655 63.200 -0.033 0.000 0.859 259 S HN 0.186 nan 8.310 nan 0.000 0.514 260 D N 1.289 121.686 120.400 -0.005 0.000 2.269 260 D HA -0.027 4.613 4.640 0.001 0.000 0.208 260 D C 0.200 176.276 176.300 -0.374 0.000 0.963 260 D CA 1.146 55.042 54.000 -0.174 0.000 0.864 260 D CB -0.049 40.634 40.800 -0.194 0.000 0.936 260 D HN 0.629 nan 8.370 nan 0.000 0.505 261 H N -0.635 118.461 119.070 0.043 0.000 2.348 261 H HA 0.189 4.745 4.556 0.001 0.000 0.232 261 H C -1.753 173.608 175.328 0.055 0.000 1.419 261 H CA -1.404 54.669 56.048 0.041 0.000 1.416 261 H CB 1.567 31.350 29.762 0.035 0.000 1.510 261 H HN -0.030 nan 8.280 nan 0.000 0.507 262 P HA -0.193 nan 4.420 nan 0.000 0.213 262 P C 1.915 179.212 177.300 -0.005 0.000 1.170 262 P CA 0.814 63.928 63.100 0.023 0.000 0.902 262 P CB 0.438 32.138 31.700 -0.001 0.000 0.789 263 V N 0.034 119.911 119.914 -0.061 0.000 2.332 263 V HA -0.295 3.826 4.120 0.001 0.000 0.248 263 V C 2.475 178.486 176.094 -0.138 0.000 1.055 263 V CA 2.290 64.463 62.300 -0.212 0.000 1.038 263 V CB -1.797 29.845 31.823 -0.301 0.000 0.651 263 V HN 0.112 nan 8.190 nan 0.000 0.450 264 A N -0.589 122.225 122.820 -0.010 0.000 1.883 264 A HA -0.314 4.006 4.320 0.001 0.000 0.217 264 A C 2.174 179.837 177.584 0.132 0.000 1.186 264 A CA 2.552 54.628 52.037 0.064 0.000 0.624 264 A CB -0.603 18.449 19.000 0.087 0.000 0.822 264 A HN 0.462 nan 8.150 nan 0.000 0.444 265 M N -0.156 119.514 119.600 0.117 0.000 2.080 265 M HA -0.151 4.329 4.480 0.001 0.000 0.260 265 M C 2.141 178.410 176.300 -0.052 0.000 1.068 265 M CA 1.946 57.208 55.300 -0.064 0.000 1.109 265 M CB -0.744 31.782 32.600 -0.123 0.000 1.342 265 M HN 0.467 nan 8.290 nan 0.000 0.405 266 M N -0.252 119.327 119.600 -0.035 0.000 2.080 266 M HA -0.271 4.210 4.480 0.001 0.000 0.260 266 M C 1.890 178.181 176.300 -0.016 0.000 1.068 266 M CA 1.820 57.108 55.300 -0.019 0.000 1.109 266 M CB -0.769 31.828 32.600 -0.004 0.000 1.342 266 M HN 0.240 nan 8.290 nan 0.000 0.405 267 K N 0.580 120.967 120.400 -0.023 0.000 2.147 267 K HA -0.065 4.255 4.320 0.001 0.000 0.205 267 K C 2.137 178.756 176.600 0.032 0.000 1.049 267 K CA 1.452 57.745 56.287 0.010 0.000 0.936 267 K CB -0.481 32.021 32.500 0.004 0.000 0.722 267 K HN 0.311 nan 8.250 nan 0.000 0.446 268 A N 1.726 124.560 122.820 0.023 0.000 1.865 268 A HA -0.131 4.189 4.320 0.001 0.000 0.217 268 A C 2.523 180.120 177.584 0.022 0.000 1.191 268 A CA 1.659 53.711 52.037 0.025 0.000 0.623 268 A CB -0.798 18.178 19.000 -0.040 0.000 0.826 268 A HN 0.081 nan 8.150 nan 0.000 0.444 269 V N 0.501 120.410 119.914 -0.008 0.000 2.358 269 V HA -0.302 3.819 4.120 0.001 0.000 0.246 269 V C 2.658 178.747 176.094 -0.010 0.000 1.047 269 V CA 2.045 64.342 62.300 -0.005 0.000 1.035 269 V CB -1.058 30.755 31.823 -0.016 0.000 0.658 269 V HN 0.618 nan 8.190 nan 0.000 0.452 270 Q N 0.410 120.186 119.800 -0.039 0.000 2.077 270 Q HA -0.259 4.081 4.340 0.001 0.000 0.206 270 Q C 2.483 178.453 176.000 -0.049 0.000 0.989 270 Q CA 2.062 57.787 55.803 -0.130 0.000 0.853 270 Q CB -0.594 28.084 28.738 -0.100 0.000 0.907 270 Q HN 0.661 nan 8.270 nan 0.000 0.418 271 A N 0.900 123.773 122.820 0.088 0.000 1.865 271 A HA -0.150 4.170 4.320 0.001 0.000 0.217 271 A C 2.471 180.149 177.584 0.156 0.000 1.191 271 A CA 1.702 53.856 52.037 0.196 0.000 0.623 271 A CB -0.911 18.193 19.000 0.174 0.000 0.826 271 A HN 0.207 nan 8.150 nan 0.000 0.444 272 V N -0.426 119.564 119.914 0.128 0.000 2.287 272 V HA -0.243 3.878 4.120 0.001 0.000 0.248 272 V C 2.589 178.729 176.094 0.077 0.000 1.053 272 V CA 2.095 64.485 62.300 0.150 0.000 1.027 272 V CB -0.750 31.166 31.823 0.155 0.000 0.646 272 V HN 0.387 nan 8.190 nan 0.000 0.447 273 V N -0.553 119.396 119.914 0.058 0.000 2.229 273 V HA -0.242 3.878 4.120 0.001 0.000 0.243 273 V C 2.224 178.375 176.094 0.095 0.000 1.042 273 V CA 2.249 64.595 62.300 0.078 0.000 1.000 273 V CB -0.837 31.075 31.823 0.147 0.000 0.637 273 V HN 0.614 nan 8.190 nan 0.000 0.446 274 H N -1.407 117.546 119.070 -0.194 0.000 2.415 274 H HA 0.011 4.568 4.556 0.001 0.000 0.297 274 H C 1.945 177.110 175.328 -0.272 0.000 1.048 274 H CA 1.245 57.105 56.048 -0.313 0.000 1.365 274 H CB 0.271 29.691 29.762 -0.571 0.000 1.421 274 H HN 0.491 nan 8.280 nan 0.000 0.533 275 H N -0.538 118.631 119.070 0.165 0.000 2.622 275 H HA 0.099 4.656 4.556 0.001 0.000 0.269 275 H C 0.699 176.082 175.328 0.092 0.000 0.977 275 H CA -0.066 56.047 56.048 0.109 0.000 1.179 275 H CB 0.620 30.440 29.762 0.097 0.000 1.458 275 H HN 0.342 nan 8.280 nan 0.000 0.531 276 N N 0.659 119.461 118.700 0.170 0.000 2.984 276 N HA -0.161 4.579 4.740 0.001 0.000 0.227 276 N C -0.235 175.410 175.510 0.226 0.000 0.903 276 N CA 0.495 53.634 53.050 0.148 0.000 0.995 276 N CB -0.576 37.986 38.487 0.125 0.000 1.065 276 N HN 0.373 nan 8.380 nan 0.000 0.585 277 E N 1.277 121.616 120.200 0.232 0.000 2.467 277 E HA -0.016 4.334 4.350 0.001 0.000 0.264 277 E C 0.890 177.685 176.600 0.326 0.000 1.020 277 E CA 0.599 57.134 56.400 0.225 0.000 0.945 277 E CB 0.517 30.324 29.700 0.180 0.000 0.942 277 E HN 0.359 nan 8.360 nan 0.000 0.449 278 T N -0.312 114.375 114.554 0.222 0.000 2.868 278 T HA 0.315 4.665 4.350 0.001 0.000 0.292 278 T C 1.333 176.004 174.700 -0.047 0.000 1.028 278 T CA -0.025 62.114 62.100 0.065 0.000 1.059 278 T CB 1.231 70.060 68.868 -0.066 0.000 0.991 278 T HN 0.407 nan 8.240 nan 0.000 0.531 279 A N 2.627 125.237 122.820 -0.351 0.000 1.903 279 A HA -0.138 4.183 4.320 0.001 0.000 0.219 279 A C 2.018 179.587 177.584 -0.025 0.000 1.191 279 A CA 2.331 54.286 52.037 -0.136 0.000 0.638 279 A CB -1.231 17.620 19.000 -0.249 0.000 0.823 279 A HN 0.945 nan 8.150 nan 0.000 0.451 280 D N -0.682 119.666 120.400 -0.087 0.000 2.092 280 D HA -0.140 4.500 4.640 0.001 0.000 0.193 280 D C 2.201 178.531 176.300 0.051 0.000 0.994 280 D CA 1.383 55.364 54.000 -0.031 0.000 0.828 280 D CB -0.438 40.308 40.800 -0.089 0.000 0.963 280 D HN 0.436 nan 8.370 nan 0.000 0.450 281 R N 0.653 121.173 120.500 0.035 0.000 2.096 281 R HA -0.141 4.200 4.340 0.001 0.000 0.240 281 R C 2.308 178.675 176.300 0.112 0.000 1.139 281 R CA 1.394 57.533 56.100 0.066 0.000 0.952 281 R CB -0.524 29.813 30.300 0.061 0.000 0.854 281 R HN 0.156 nan 8.270 nan 0.000 0.436 282 A N 0.857 123.749 122.820 0.120 0.000 1.859 282 A HA -0.280 4.040 4.320 0.001 0.000 0.217 282 A C 2.059 179.744 177.584 0.168 0.000 1.198 282 A CA 1.742 53.858 52.037 0.132 0.000 0.629 282 A CB -1.154 17.924 19.000 0.129 0.000 0.830 282 A HN 0.552 nan 8.150 nan 0.000 0.446 283 Y N 0.653 120.988 120.300 0.058 0.000 2.151 283 Y HA -0.293 4.257 4.550 0.001 0.000 0.284 283 Y C 2.393 178.381 175.900 0.146 0.000 1.166 283 Y CA 2.335 60.501 58.100 0.111 0.000 1.163 283 Y CB -0.180 38.315 38.460 0.058 0.000 0.974 283 Y HN 0.508 nan 8.280 nan 0.000 0.511 284 E N 0.174 120.634 120.200 0.433 0.000 2.058 284 E HA -0.236 4.114 4.350 0.001 0.000 0.194 284 E C 2.232 178.913 176.600 0.135 0.000 0.997 284 E CA 1.480 58.047 56.400 0.278 0.000 0.801 284 E CB -0.404 29.377 29.700 0.136 0.000 0.746 284 E HN 0.531 nan 8.360 nan 0.000 0.450 285 L N 0.724 122.009 121.223 0.103 0.000 2.362 285 L HA -0.135 4.205 4.340 0.001 0.000 0.219 285 L C 2.156 179.043 176.870 0.028 0.000 1.134 285 L CA 1.604 56.473 54.840 0.048 0.000 0.807 285 L CB -1.317 40.773 42.059 0.051 0.000 0.927 285 L HN 0.143 nan 8.230 nan 0.000 0.447 286 Y N 1.485 121.726 120.300 -0.098 0.000 2.070 286 Y HA -0.253 4.297 4.550 0.001 0.000 0.280 286 Y C 2.467 178.230 175.900 -0.228 0.000 1.148 286 Y CA 2.213 60.177 58.100 -0.227 0.000 1.125 286 Y CB -0.818 37.352 38.460 -0.482 0.000 0.975 286 Y HN 0.169 nan 8.280 nan 0.000 0.492 287 L N -0.304 120.620 121.223 -0.498 0.000 2.083 287 L HA -0.206 4.134 4.340 0.001 0.000 0.209 287 L C 2.955 179.644 176.870 -0.301 0.000 1.083 287 L CA 1.718 56.257 54.840 -0.501 0.000 0.752 287 L CB -0.892 41.094 42.059 -0.122 0.000 0.899 287 L HN 0.382 nan 8.230 nan 0.000 0.433 288 S N -0.228 115.380 115.700 -0.153 0.000 2.368 288 S HA -0.246 4.224 4.470 0.001 0.000 0.226 288 S C 1.898 176.426 174.600 -0.121 0.000 1.044 288 S CA 1.736 59.877 58.200 -0.098 0.000 1.062 288 S CB -0.208 62.967 63.200 -0.041 0.000 0.931 288 S HN 0.417 nan 8.310 nan 0.000 0.440 289 E N 1.225 121.343 120.200 -0.136 0.000 2.427 289 E HA 0.106 4.457 4.350 0.001 0.000 0.196 289 E C 0.832 177.354 176.600 -0.131 0.000 1.028 289 E CA 0.312 56.648 56.400 -0.106 0.000 0.864 289 E CB -0.130 29.531 29.700 -0.065 0.000 0.813 289 E HN 0.624 nan 8.360 nan 0.000 0.514 290 K N 0.000 120.250 120.400 -0.250 0.000 2.780 290 K HA 0.000 4.320 4.320 0.001 0.000 0.191 290 K CA 0.000 56.151 56.287 -0.226 0.000 0.838 290 K CB 0.000 32.159 32.500 -0.569 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543