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_H 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 0.000 174.914 174.900 0.024 0.000 0.946 10 G CA 0.000 45.117 45.100 0.029 0.000 0.502 11 K N 0.669 121.102 120.400 0.055 0.000 2.164 11 K HA 0.505 4.825 4.320 0.001 0.000 0.258 11 K C -1.620 175.003 176.600 0.039 0.000 0.951 11 K CA -0.777 55.519 56.287 0.016 0.000 0.844 11 K CB 1.974 34.519 32.500 0.075 0.000 1.099 11 K HN 0.061 nan 8.250 nan 0.000 0.435 12 D N 2.479 122.825 120.400 -0.090 0.000 2.440 12 D HA 0.203 4.843 4.640 0.001 0.000 0.239 12 D C -0.421 175.806 176.300 -0.121 0.000 1.084 12 D CA -0.440 53.551 54.000 -0.016 0.000 0.843 12 D CB 0.518 41.310 40.800 -0.014 0.000 1.097 12 D HN 0.360 nan 8.370 nan 0.000 0.531 13 F N 2.057 122.008 119.950 0.002 0.000 2.765 13 F HA 0.191 4.719 4.527 0.001 0.000 0.302 13 F C 1.408 177.210 175.800 0.003 0.000 1.111 13 F CA -0.449 57.553 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 0.332 nan 8.300 nan 0.000 0.577 14 R N 1.304 121.893 120.500 0.148 0.000 3.264 14 R HA -0.221 4.120 4.340 0.001 0.000 0.251 14 R C 0.671 177.028 176.300 0.094 0.000 0.971 14 R CA 0.830 56.983 56.100 0.088 0.000 0.658 14 R CB -2.226 28.103 30.300 0.050 0.000 1.095 14 R HN 0.421 nan 8.270 nan 0.000 0.443 15 T N -2.178 112.437 114.554 0.101 0.000 2.881 15 T HA -0.185 4.165 4.350 0.001 0.000 0.270 15 T C 1.281 176.007 174.700 0.043 0.000 1.068 15 T CA 1.065 63.205 62.100 0.068 0.000 1.131 15 T CB -0.272 68.622 68.868 0.044 0.000 0.871 15 T HN 0.631 nan 8.240 nan 0.000 0.479 16 D N 0.686 121.110 120.400 0.040 0.000 2.312 16 D HA -0.078 4.563 4.640 0.001 0.000 0.211 16 D C 0.936 177.252 176.300 0.027 0.000 0.964 16 D CA 0.459 54.476 54.000 0.028 0.000 0.877 16 D CB -0.155 40.660 40.800 0.025 0.000 0.924 16 D HN 0.432 nan 8.370 nan 0.000 0.515 17 Q N 1.109 120.929 119.800 0.033 0.000 2.339 17 Q HA 0.340 4.681 4.340 0.001 0.000 0.268 17 Q C -2.674 173.345 176.000 0.033 0.000 1.027 17 Q CA -1.857 53.964 55.803 0.029 0.000 0.759 17 Q CB 2.593 31.347 28.738 0.027 0.000 1.244 17 Q HN 0.035 nan 8.270 nan 0.000 0.464 18 P HA 0.091 nan 4.420 nan 0.000 0.294 18 P C -1.157 176.160 177.300 0.029 0.000 1.294 18 P CA -0.544 62.573 63.100 0.029 0.000 0.827 18 P CB 1.128 32.842 31.700 0.023 0.000 0.992 19 Q N 2.561 122.380 119.800 0.032 0.000 2.286 19 Q HA 0.045 4.385 4.340 0.001 0.000 0.290 19 Q C -0.748 175.269 176.000 0.029 0.000 1.049 19 Q CA 0.599 56.421 55.803 0.032 0.000 0.923 19 Q CB 0.369 29.128 28.738 0.035 0.000 1.183 19 Q HN 0.311 nan 8.270 nan 0.000 0.383 20 K N 3.208 123.626 120.400 0.030 0.000 2.371 20 K HA 0.361 4.682 4.320 0.001 0.000 0.251 20 K C -1.239 175.381 176.600 0.034 0.000 0.934 20 K CA -0.872 55.432 56.287 0.028 0.000 0.798 20 K CB 1.263 33.778 32.500 0.025 0.000 1.204 20 K HN 0.610 nan 8.250 nan 0.000 0.427 21 N N 2.442 121.163 118.700 0.035 0.000 2.458 21 N HA 0.208 4.948 4.740 0.001 0.000 0.270 21 N C -0.723 174.816 175.510 0.047 0.000 1.102 21 N CA -0.214 52.863 53.050 0.044 0.000 0.967 21 N CB 0.466 38.978 38.487 0.042 0.000 1.078 21 N HN 0.398 nan 8.380 nan 0.000 0.471 22 I N 4.011 124.617 120.570 0.060 0.000 2.452 22 I HA 0.132 4.303 4.170 0.001 0.000 0.287 22 I C -1.529 174.634 176.117 0.077 0.000 1.079 22 I CA -1.217 60.120 61.300 0.062 0.000 1.387 22 I CB 0.100 38.141 38.000 0.069 0.000 1.404 22 I HN 0.375 nan 8.210 nan 0.000 0.522 23 P HA 0.096 nan 4.420 nan 0.000 0.272 23 P C -0.974 176.391 177.300 0.109 0.000 1.223 23 P CA -0.205 62.937 63.100 0.070 0.000 0.784 23 P CB 0.345 32.062 31.700 0.027 0.000 0.923 24 F N 1.823 121.749 119.950 -0.041 0.000 2.361 24 F HA 0.242 4.769 4.527 0.001 0.000 0.364 24 F C 1.266 177.026 175.800 -0.067 0.000 1.117 24 F CA -0.228 57.735 58.000 -0.061 0.000 1.071 24 F CB 0.887 39.842 39.000 -0.076 0.000 1.188 24 F HN 0.292 nan 8.300 nan 0.000 0.464 25 T N 2.769 117.082 114.554 -0.401 0.000 3.065 25 T HA 0.107 4.457 4.350 0.001 0.000 0.252 25 T C 0.650 175.165 174.700 -0.309 0.000 1.099 25 T CA -0.188 61.755 62.100 -0.262 0.000 1.063 25 T CB -0.199 68.542 68.868 -0.212 0.000 0.948 25 T HN 0.359 nan 8.240 nan 0.000 0.506 26 L N 2.892 123.790 121.223 -0.542 0.000 2.578 26 L HA 0.186 4.527 4.340 0.001 0.000 0.279 26 L C 0.524 177.269 176.870 -0.208 0.000 1.227 26 L CA -0.082 54.518 54.840 -0.400 0.000 0.900 26 L CB -0.010 41.784 42.059 -0.441 0.000 1.144 26 L HN 0.201 nan 8.230 nan 0.000 0.496 27 K N 4.709 124.972 120.400 -0.229 0.000 2.436 27 K HA 0.270 4.591 4.320 0.001 0.000 0.282 27 K C 1.025 177.552 176.600 -0.121 0.000 1.044 27 K CA 0.799 56.990 56.287 -0.161 0.000 1.028 27 K CB -0.154 32.240 32.500 -0.176 0.000 0.919 27 K HN 0.975 nan 8.250 nan 0.000 0.474 28 G N 3.161 111.919 108.800 -0.070 0.000 2.155 28 G HA2 -0.279 3.682 3.960 0.001 0.000 0.257 28 G HA3 -0.279 3.682 3.960 0.001 0.000 0.257 28 G C 0.351 175.237 174.900 -0.024 0.000 0.983 28 G CA 0.257 45.328 45.100 -0.049 0.000 0.676 28 G HN 0.682 nan 8.290 nan 0.000 0.528 29 C N 0.764 120.077 119.300 0.021 0.000 2.742 29 C HA 0.587 5.047 4.460 0.001 0.000 0.283 29 C C 2.337 177.400 174.990 0.120 0.000 1.451 29 C CA 0.084 59.145 59.018 0.072 0.000 1.785 29 C CB -0.417 27.417 27.740 0.157 0.000 2.664 29 C HN 0.730 nan 8.230 nan 0.000 0.544 30 G N 0.568 109.422 108.800 0.090 0.000 2.650 30 G HA2 0.237 4.197 3.960 0.001 0.000 0.214 30 G HA3 0.237 4.197 3.960 0.001 0.000 0.214 30 G C 1.008 175.907 174.900 -0.002 0.000 1.136 30 G CA 0.964 46.118 45.100 0.090 0.000 0.789 30 G HN 0.629 nan 8.290 nan 0.000 0.536 31 A N 0.245 123.046 122.820 -0.031 0.000 2.749 31 A HA 0.692 5.012 4.320 0.001 0.000 0.299 31 A C 0.021 177.564 177.584 -0.067 0.000 1.105 31 A CA -0.409 51.602 52.037 -0.043 0.000 0.987 31 A CB 0.021 19.005 19.000 -0.026 0.000 1.180 31 A HN 0.195 nan 8.150 nan 0.000 0.528 32 L N -0.416 120.734 121.223 -0.122 0.000 2.330 32 L HA 0.441 4.781 4.340 0.001 0.000 0.271 32 L C -0.088 176.696 176.870 -0.144 0.000 1.013 32 L CA -1.066 53.696 54.840 -0.130 0.000 0.816 32 L CB 1.612 43.572 42.059 -0.165 0.000 1.287 32 L HN 0.336 nan 8.230 nan 0.000 0.435 33 D N -0.026 120.325 120.400 -0.081 0.000 2.361 33 D HA -0.086 4.555 4.640 0.001 0.000 0.239 33 D C 0.652 176.941 176.300 -0.018 0.000 1.200 33 D CA 0.222 54.209 54.000 -0.021 0.000 0.915 33 D CB 0.894 41.705 40.800 0.017 0.000 1.170 33 D HN 0.433 nan 8.370 nan 0.000 0.444 34 W N 2.271 123.501 121.300 -0.116 0.000 2.318 34 W HA -0.140 4.520 4.660 0.001 0.000 0.313 34 W C 2.111 178.565 176.519 -0.108 0.000 1.221 34 W CA 1.993 59.264 57.345 -0.123 0.000 1.266 34 W CB -0.500 28.914 29.460 -0.078 0.000 1.150 34 W HN 0.565 nan 8.180 nan 0.000 0.496 35 G N 0.162 109.178 108.800 0.359 0.000 2.421 35 G HA2 -0.348 3.613 3.960 0.001 0.000 0.216 35 G HA3 -0.348 3.613 3.960 0.001 0.000 0.216 35 G C 1.440 176.332 174.900 -0.014 0.000 1.171 35 G CA 1.175 46.429 45.100 0.258 0.000 0.775 35 G HN 0.390 nan 8.290 nan 0.000 0.543 36 M N -0.007 119.564 119.600 -0.050 0.000 2.132 36 M HA -0.052 4.428 4.480 0.001 0.000 0.263 36 M C 2.714 178.905 176.300 -0.182 0.000 1.065 36 M CA 1.532 56.778 55.300 -0.090 0.000 1.122 36 M CB -0.133 32.421 32.600 -0.077 0.000 1.365 36 M HN 0.243 nan 8.290 nan 0.000 0.411 37 Q N -0.982 118.608 119.800 -0.349 0.000 2.181 37 Q HA -0.189 4.152 4.340 0.001 0.000 0.205 37 Q C 2.182 177.946 176.000 -0.395 0.000 0.980 37 Q CA 1.805 57.276 55.803 -0.553 0.000 0.862 37 Q CB -0.225 27.863 28.738 -1.084 0.000 0.905 37 Q HN 0.592 nan 8.270 nan 0.000 0.429 38 S N 0.272 115.667 115.700 -0.508 0.000 2.368 38 S HA -0.106 4.364 4.470 0.001 0.000 0.224 38 S C 1.827 176.329 174.600 -0.163 0.000 1.029 38 S CA 0.832 58.748 58.200 -0.474 0.000 0.988 38 S CB 0.078 62.898 63.200 -0.635 0.000 0.838 38 S HN 0.266 nan 8.310 nan 0.000 0.462 39 R N 0.359 120.800 120.500 -0.097 0.000 2.073 39 R HA 0.042 4.383 4.340 0.001 0.000 0.234 39 R C 2.356 178.668 176.300 0.019 0.000 1.134 39 R CA 1.595 57.681 56.100 -0.024 0.000 0.952 39 R CB -0.519 29.774 30.300 -0.012 0.000 0.850 39 R HN 0.402 nan 8.270 nan 0.000 0.433 40 L N 0.060 121.313 121.223 0.049 0.000 2.131 40 L HA -0.174 4.167 4.340 0.001 0.000 0.210 40 L C 2.249 179.255 176.870 0.225 0.000 1.092 40 L CA 1.078 56.024 54.840 0.176 0.000 0.759 40 L CB -0.277 41.894 42.059 0.186 0.000 0.903 40 L HN 0.163 nan 8.230 nan 0.000 0.435 41 S N -0.775 115.016 115.700 0.152 0.000 2.428 41 S HA -0.070 4.401 4.470 0.001 0.000 0.230 41 S C 2.003 176.644 174.600 0.068 0.000 1.014 41 S CA 0.716 58.993 58.200 0.128 0.000 0.957 41 S CB -0.098 63.160 63.200 0.097 0.000 0.784 41 S HN 0.350 nan 8.310 nan 0.000 0.499 42 R N 0.578 121.100 120.500 0.037 0.000 2.092 42 R HA 0.058 4.398 4.340 0.001 0.000 0.231 42 R C 1.990 178.283 176.300 -0.011 0.000 1.119 42 R CA 1.105 57.213 56.100 0.012 0.000 0.970 42 R CB -0.336 29.964 30.300 -0.000 0.000 0.864 42 R HN 0.426 nan 8.270 nan 0.000 0.440 43 I N -0.521 120.038 120.570 -0.019 0.000 2.339 43 I HA -0.098 4.072 4.170 0.001 0.000 0.245 43 I C 0.278 176.221 176.117 -0.291 0.000 1.096 43 I CA 0.776 61.970 61.300 -0.177 0.000 1.408 43 I CB 0.052 37.908 38.000 -0.240 0.000 1.092 43 I HN -0.089 nan 8.210 nan 0.000 0.423 44 F N 1.979 121.919 119.950 -0.017 0.000 2.385 44 F HA 0.256 4.784 4.527 0.001 0.000 0.360 44 F C 0.698 176.455 175.800 -0.072 0.000 1.122 44 F CA -0.848 57.124 58.000 -0.047 0.000 1.090 44 F CB 0.247 39.206 39.000 -0.068 0.000 1.150 44 F HN -0.021 nan 8.300 nan 0.000 0.472 45 N N 5.656 124.382 118.700 0.043 0.000 2.411 45 N HA -0.017 4.723 4.740 0.001 0.000 0.265 45 N C -1.863 173.616 175.510 -0.051 0.000 1.266 45 N CA -0.932 52.107 53.050 -0.018 0.000 0.889 45 N CB 1.274 39.701 38.487 -0.099 0.000 1.069 45 N HN 0.231 nan 8.380 nan 0.000 0.476 46 P HA -0.115 nan 4.420 nan 0.000 0.217 46 P C 1.102 178.335 177.300 -0.111 0.000 1.150 46 P CA 1.279 64.314 63.100 -0.107 0.000 0.832 46 P CB 0.334 31.992 31.700 -0.070 0.000 0.787 47 K N -0.489 119.867 120.400 -0.074 0.000 2.002 47 K HA -0.097 4.224 4.320 0.001 0.000 0.209 47 K C 2.099 178.641 176.600 -0.096 0.000 1.048 47 K CA 2.346 58.594 56.287 -0.066 0.000 0.930 47 K CB -1.640 30.845 32.500 -0.026 0.000 0.714 47 K HN 0.318 nan 8.250 nan 0.000 0.438 48 T N -3.094 111.373 114.554 -0.144 0.000 3.037 48 T HA 0.186 4.536 4.350 0.001 0.000 0.251 48 T C 1.265 175.864 174.700 -0.169 0.000 1.079 48 T CA 0.812 62.802 62.100 -0.183 0.000 1.067 48 T CB 0.253 68.926 68.868 -0.326 0.000 0.948 48 T HN 0.372 nan 8.240 nan 0.000 0.496 49 G N 1.251 109.964 108.800 -0.146 0.000 2.179 49 G HA2 -0.234 3.726 3.960 0.001 0.000 0.257 49 G HA3 -0.234 3.726 3.960 0.001 0.000 0.257 49 G C -0.141 174.763 174.900 0.006 0.000 1.010 49 G CA 0.582 45.619 45.100 -0.105 0.000 0.736 49 G HN 0.750 nan 8.290 nan 0.000 0.513 50 K N -1.394 118.999 120.400 -0.013 0.000 2.466 50 K HA 0.803 5.124 4.320 0.001 0.000 0.260 50 K C -0.715 175.898 176.600 0.022 0.000 1.011 50 K CA -0.533 55.795 56.287 0.070 0.000 0.871 50 K CB 2.241 34.684 32.500 -0.094 0.000 1.404 50 K HN 0.107 nan 8.250 nan 0.000 0.450 51 T N 0.209 114.792 114.554 0.049 0.000 2.916 51 T HA 0.423 4.774 4.350 0.001 0.000 0.305 51 T C -1.702 173.029 174.700 0.052 0.000 1.119 51 T CA -0.578 61.513 62.100 -0.015 0.000 1.008 51 T CB 1.315 69.932 68.868 -0.419 0.000 1.129 51 T HN 0.174 nan 8.240 nan 0.000 0.480 52 V N 5.741 125.694 119.914 0.065 0.000 2.347 52 V HA 0.527 4.648 4.120 0.001 0.000 0.280 52 V C 0.115 176.210 176.094 0.003 0.000 1.021 52 V CA -0.640 61.669 62.300 0.016 0.000 0.847 52 V CB 1.190 32.994 31.823 -0.033 0.000 0.990 52 V HN 0.876 nan 8.190 nan 0.000 0.444 53 M N 6.400 126.008 119.600 0.013 0.000 2.227 53 M HA 0.596 5.076 4.480 0.001 0.000 0.335 53 M C -1.575 174.784 176.300 0.099 0.000 1.053 53 M CA -0.912 54.400 55.300 0.021 0.000 0.973 53 M CB 1.595 34.183 32.600 -0.021 0.000 1.623 53 M HN 0.578 nan 8.290 nan 0.000 0.434 54 L N 5.773 127.090 121.223 0.157 0.000 2.272 54 L HA 0.696 5.036 4.340 0.001 0.000 0.284 54 L C -0.962 176.111 176.870 0.340 0.000 1.045 54 L CA 0.079 55.086 54.840 0.279 0.000 0.842 54 L CB 0.847 43.104 42.059 0.331 0.000 1.224 54 L HN 0.763 nan 8.230 nan 0.000 0.430 55 A N 5.327 128.322 122.820 0.291 0.000 2.276 55 A HA 0.653 4.973 4.320 0.001 0.000 0.316 55 A C -0.576 177.158 177.584 0.250 0.000 1.229 55 A CA -0.480 51.634 52.037 0.127 0.000 0.851 55 A CB -0.039 18.992 19.000 0.051 0.000 1.165 55 A HN 0.755 nan 8.150 nan 0.000 0.513 56 F N 1.270 121.215 119.950 -0.007 0.000 2.623 56 F HA 0.311 4.839 4.527 0.001 0.000 0.361 56 F C 0.267 176.068 175.800 0.002 0.000 1.469 56 F CA -0.927 57.047 58.000 -0.043 0.000 1.126 56 F CB 0.549 39.465 39.000 -0.139 0.000 1.221 56 F HN 0.443 nan 8.300 nan 0.000 0.536 57 D N -1.037 119.227 120.400 -0.227 0.000 2.349 57 D HA -0.084 4.556 4.640 0.001 0.000 0.214 57 D C 1.212 177.592 176.300 0.133 0.000 1.063 57 D CA 0.157 54.100 54.000 -0.095 0.000 0.847 57 D CB -0.677 40.053 40.800 -0.117 0.000 0.933 57 D HN 0.527 nan 8.370 nan 0.000 0.513 58 H N 1.057 120.229 119.070 0.170 0.000 2.489 58 H HA -0.015 4.541 4.556 0.001 0.000 0.293 58 H C 2.184 177.453 175.328 -0.097 0.000 1.066 58 H CA 1.169 57.265 56.048 0.080 0.000 1.305 58 H CB -0.283 29.492 29.762 0.022 0.000 1.386 58 H HN 0.330 nan 8.280 nan 0.000 0.551 59 G N 1.660 110.541 108.800 0.134 0.000 2.499 59 G HA2 -0.336 3.624 3.960 0.001 0.000 0.221 59 G HA3 -0.336 3.624 3.960 0.001 0.000 0.221 59 G C 1.565 176.510 174.900 0.076 0.000 1.109 59 G CA 0.993 46.128 45.100 0.059 0.000 0.749 59 G HN 0.647 nan 8.290 nan 0.000 0.568 60 Y N 0.918 121.298 120.300 0.134 0.000 2.274 60 Y HA 0.052 4.603 4.550 0.001 0.000 0.290 60 Y C 1.833 177.905 175.900 0.286 0.000 1.145 60 Y CA 1.138 59.350 58.100 0.188 0.000 1.203 60 Y CB -0.553 38.011 38.460 0.174 0.000 0.984 60 Y HN 0.328 nan 8.280 nan 0.000 0.533 61 F N -2.049 117.691 119.950 -0.350 0.000 2.856 61 F HA 0.463 4.990 4.527 0.001 0.000 0.338 61 F C 1.291 177.016 175.800 -0.124 0.000 1.100 61 F CA -0.449 57.418 58.000 -0.223 0.000 1.150 61 F CB -0.043 38.743 39.000 -0.356 0.000 1.101 61 F HN -0.038 nan 8.300 nan 0.000 0.548 62 Q N 1.416 120.831 119.800 -0.641 0.000 2.280 62 Q HA 0.382 4.722 4.340 0.001 0.000 0.228 62 Q C 1.210 177.073 176.000 -0.229 0.000 0.857 62 Q CA 0.297 55.765 55.803 -0.558 0.000 0.939 62 Q CB 1.296 29.596 28.738 -0.730 0.000 1.114 62 Q HN 0.602 nan 8.270 nan 0.000 0.514 63 G N 2.178 110.901 108.800 -0.128 0.000 2.598 63 G HA2 -0.241 3.720 3.960 0.001 0.000 0.244 63 G HA3 -0.241 3.720 3.960 0.001 0.000 0.244 63 G C -2.532 172.343 174.900 -0.042 0.000 1.302 63 G CA -0.691 44.377 45.100 -0.053 0.000 0.903 63 G HN 0.114 nan 8.290 nan 0.000 0.575 64 P HA 0.354 nan 4.420 nan 0.000 0.244 64 P C 0.448 177.736 177.300 -0.019 0.000 1.769 64 P CA 0.044 63.139 63.100 -0.009 0.000 1.102 64 P CB 0.276 31.975 31.700 -0.001 0.000 1.937 65 T N 1.783 116.319 114.554 -0.031 0.000 2.855 65 T HA 0.046 4.396 4.350 0.001 0.000 0.322 65 T C 0.575 175.281 174.700 0.011 0.000 1.088 65 T CA 0.486 62.569 62.100 -0.029 0.000 1.104 65 T CB -0.055 68.782 68.868 -0.052 0.000 0.996 65 T HN 0.244 nan 8.240 nan 0.000 0.549 66 T N 2.696 117.261 114.554 0.018 0.000 2.867 66 T HA 0.383 4.734 4.350 0.001 0.000 0.297 66 T C 1.501 176.267 174.700 0.110 0.000 0.989 66 T CA 0.507 62.630 62.100 0.039 0.000 1.159 66 T CB 0.205 69.085 68.868 0.019 0.000 0.928 66 T HN 0.969 nan 8.240 nan 0.000 0.538 67 G N 2.569 111.434 108.800 0.107 0.000 2.213 67 G HA2 -0.231 3.730 3.960 0.001 0.000 0.236 67 G HA3 -0.231 3.730 3.960 0.001 0.000 0.236 67 G C 0.526 175.509 174.900 0.138 0.000 0.991 67 G CA 0.014 45.231 45.100 0.194 0.000 0.629 67 G HN 0.676 nan 8.290 nan 0.000 0.517 68 L N 0.370 121.625 121.223 0.054 0.000 2.857 68 L HA 0.436 4.776 4.340 0.001 0.000 0.249 68 L C 1.906 178.778 176.870 0.003 0.000 1.172 68 L CA 0.157 54.982 54.840 -0.024 0.000 0.980 68 L CB 0.453 42.494 42.059 -0.031 0.000 1.299 68 L HN 0.095 nan 8.230 nan 0.000 0.535 69 E N 1.003 121.209 120.200 0.010 0.000 2.049 69 E HA -0.079 4.271 4.350 0.001 0.000 0.198 69 E C 0.561 177.162 176.600 0.003 0.000 1.007 69 E CA 1.172 57.575 56.400 0.007 0.000 0.809 69 E CB 0.124 29.827 29.700 0.005 0.000 0.749 69 E HN 0.167 nan 8.360 nan 0.000 0.450 70 R N 0.753 121.248 120.500 -0.009 0.000 2.443 70 R HA 0.198 4.539 4.340 0.001 0.000 0.287 70 R C 0.470 176.746 176.300 -0.041 0.000 1.425 70 R CA -0.195 55.896 56.100 -0.015 0.000 1.300 70 R CB 0.692 30.981 30.300 -0.019 0.000 1.129 70 R HN 0.123 nan 8.270 nan 0.000 0.577 71 I N 1.648 122.200 120.570 -0.031 0.000 2.208 71 I HA -0.310 3.860 4.170 0.001 0.000 0.245 71 I C 1.892 177.949 176.117 -0.101 0.000 1.097 71 I CA 1.642 62.894 61.300 -0.081 0.000 1.363 71 I CB -0.591 37.414 38.000 0.009 0.000 1.051 71 I HN 0.486 nan 8.210 nan 0.000 0.413 72 D N 0.620 120.998 120.400 -0.037 0.000 2.218 72 D HA -0.192 4.448 4.640 0.001 0.000 0.204 72 D C 2.074 178.326 176.300 -0.079 0.000 0.976 72 D CA 1.320 55.302 54.000 -0.031 0.000 0.853 72 D CB -0.261 40.541 40.800 0.003 0.000 0.939 72 D HN 0.389 nan 8.370 nan 0.000 0.481 73 I N -0.280 120.239 120.570 -0.085 0.000 3.136 73 I HA -0.045 4.126 4.170 0.001 0.000 0.262 73 I C 2.128 178.172 176.117 -0.122 0.000 1.132 73 I CA 0.074 61.321 61.300 -0.089 0.000 1.450 73 I CB 0.021 37.987 38.000 -0.056 0.000 1.315 73 I HN -0.174 nan 8.210 nan 0.000 0.460 74 N N 0.853 119.485 118.700 -0.114 0.000 2.058 74 N HA -0.121 4.619 4.740 0.001 0.000 0.191 74 N C 1.598 176.998 175.510 -0.184 0.000 1.037 74 N CA 1.614 54.596 53.050 -0.113 0.000 0.848 74 N CB 0.104 38.548 38.487 -0.072 0.000 1.021 74 N HN 0.147 nan 8.380 nan 0.000 0.422 75 I N -0.202 120.192 120.570 -0.293 0.000 3.035 75 I HA 0.149 4.320 4.170 0.001 0.000 0.271 75 I C 2.068 177.650 176.117 -0.891 0.000 1.190 75 I CA 0.392 61.405 61.300 -0.477 0.000 1.472 75 I CB -1.460 36.189 38.000 -0.584 0.000 1.116 75 I HN 0.052 nan 8.210 nan 0.000 0.443 76 A N 2.720 125.053 122.820 -0.812 0.000 1.927 76 A HA -0.149 4.172 4.320 0.001 0.000 0.220 76 A C 0.046 177.130 177.584 -0.832 0.000 1.185 76 A CA 1.979 53.387 52.037 -1.048 0.000 0.639 76 A CB -2.111 16.662 19.000 -0.379 0.000 0.820 76 A HN 0.298 nan 8.150 nan 0.000 0.451 77 P HA -0.085 nan 4.420 nan 0.000 0.222 77 P C 1.283 178.502 177.300 -0.135 0.000 1.147 77 P CA 0.761 63.736 63.100 -0.209 0.000 0.790 77 P CB -0.170 31.457 31.700 -0.121 0.000 0.780 78 L N -2.613 118.447 121.223 -0.272 0.000 2.341 78 L HA -0.031 4.310 4.340 0.001 0.000 0.214 78 L C 2.295 179.236 176.870 0.119 0.000 1.115 78 L CA 0.698 55.523 54.840 -0.024 0.000 0.820 78 L CB -0.822 41.193 42.059 -0.072 0.000 0.944 78 L HN -0.119 nan 8.230 nan 0.000 0.452 79 F N 1.434 121.391 119.950 0.012 0.000 2.095 79 F HA -0.237 4.290 4.527 0.000 0.000 0.298 79 F C 2.521 178.293 175.800 -0.046 0.000 1.104 79 F CA 1.274 59.271 58.000 -0.005 0.000 1.232 79 F CB -1.096 37.891 39.000 -0.021 0.000 0.987 79 F HN 0.268 nan 8.300 nan 0.000 0.475 80 E N -0.774 119.443 120.200 0.028 0.000 2.267 80 E HA -0.204 4.146 4.350 0.001 0.000 0.197 80 E C 0.946 177.370 176.600 -0.293 0.000 0.998 80 E CA 1.583 57.864 56.400 -0.199 0.000 0.830 80 E CB -0.698 28.784 29.700 -0.363 0.000 0.751 80 E HN 0.555 nan 8.360 nan 0.000 0.491 81 H N 0.296 119.406 119.070 0.067 0.000 2.519 81 H HA 0.511 5.067 4.556 0.001 0.000 0.289 81 H C 0.115 175.463 175.328 0.032 0.000 1.040 81 H CA 0.227 56.296 56.048 0.036 0.000 1.165 81 H CB 0.300 30.078 29.762 0.026 0.000 1.462 81 H HN 0.153 nan 8.280 nan 0.000 0.555 82 A N 0.582 123.476 122.820 0.123 0.000 2.337 82 A HA 0.279 4.599 4.320 0.001 0.000 0.331 82 A C 0.417 178.026 177.584 0.042 0.000 1.137 82 A CA -0.677 51.418 52.037 0.097 0.000 0.807 82 A CB 1.541 20.634 19.000 0.154 0.000 1.250 82 A HN 0.007 nan 8.150 nan 0.000 0.468 83 D N -0.276 120.132 120.400 0.013 0.000 2.137 83 D HA 0.074 4.715 4.640 0.001 0.000 0.202 83 D C 0.315 176.603 176.300 -0.020 0.000 0.970 83 D CA 1.712 55.710 54.000 -0.002 0.000 0.837 83 D CB 0.468 41.269 40.800 0.001 0.000 0.981 83 D HN 0.293 nan 8.370 nan 0.000 0.475 84 V N 0.559 120.458 119.914 -0.025 0.000 2.971 84 V HA 0.377 4.497 4.120 0.001 0.000 0.309 84 V C -1.549 174.543 176.094 -0.004 0.000 1.130 84 V CA -0.803 61.469 62.300 -0.046 0.000 0.964 84 V CB 2.232 33.988 31.823 -0.112 0.000 1.029 84 V HN -0.108 nan 8.190 nan 0.000 0.427 85 L N 5.739 126.950 121.223 -0.020 0.000 2.334 85 L HA 0.695 5.036 4.340 0.001 0.000 0.272 85 L C -0.354 176.447 176.870 -0.116 0.000 1.020 85 L CA -0.585 54.267 54.840 0.021 0.000 0.812 85 L CB 1.814 43.875 42.059 0.003 0.000 1.264 85 L HN 0.739 nan 8.230 nan 0.000 0.439 86 M N 4.148 123.607 119.600 -0.234 0.000 2.151 86 M HA 0.572 5.053 4.480 0.001 0.000 0.290 86 M C -1.038 174.834 176.300 -0.714 0.000 0.965 86 M CA -0.252 54.835 55.300 -0.353 0.000 0.930 86 M CB 1.281 33.750 32.600 -0.219 0.000 1.560 86 M HN 0.898 nan 8.290 nan 0.000 0.438 87 C N 0.230 119.166 119.300 -0.606 0.000 3.336 87 C HA 0.900 5.360 4.460 0.001 0.000 0.339 87 C C 0.446 175.259 174.990 -0.296 0.000 1.468 87 C CA -0.273 58.362 59.018 -0.639 0.000 1.287 87 C CB 1.365 28.590 27.740 -0.858 0.000 1.682 87 C HN 0.928 nan 8.230 nan 0.000 0.451 88 T N -0.953 113.494 114.554 -0.178 0.000 2.828 88 T HA 0.337 4.688 4.350 0.001 0.000 0.290 88 T C 1.153 175.808 174.700 -0.076 0.000 1.019 88 T CA 0.083 62.122 62.100 -0.101 0.000 1.031 88 T CB 0.605 69.461 68.868 -0.020 0.000 1.001 88 T HN 1.108 nan 8.240 nan 0.000 0.531 89 R N 0.577 121.039 120.500 -0.062 0.000 2.115 89 R HA 0.060 4.400 4.340 0.001 0.000 0.230 89 R C 2.275 178.566 176.300 -0.014 0.000 1.111 89 R CA 1.262 57.337 56.100 -0.043 0.000 0.976 89 R CB -1.189 29.086 30.300 -0.042 0.000 0.870 89 R HN 0.711 nan 8.270 nan 0.000 0.445 90 G N 2.054 110.854 108.800 -0.000 0.000 2.433 90 G HA2 -0.164 3.796 3.960 0.001 0.000 0.216 90 G HA3 -0.164 3.796 3.960 0.001 0.000 0.216 90 G C 1.503 176.424 174.900 0.036 0.000 1.186 90 G CA 0.693 45.805 45.100 0.020 0.000 0.779 90 G HN 0.152 nan 8.290 nan 0.000 0.543 91 I N 0.467 121.067 120.570 0.049 0.000 2.226 91 I HA -0.080 4.091 4.170 0.001 0.000 0.245 91 I C 2.707 178.879 176.117 0.091 0.000 1.100 91 I CA 0.807 62.162 61.300 0.092 0.000 1.374 91 I CB -0.874 37.212 38.000 0.143 0.000 1.057 91 I HN 0.154 nan 8.210 nan 0.000 0.413 92 L N 1.138 122.389 121.223 0.047 0.000 1.990 92 L HA -0.220 4.120 4.340 0.001 0.000 0.213 92 L C 2.754 179.638 176.870 0.022 0.000 1.072 92 L CA 1.906 56.760 54.840 0.024 0.000 0.755 92 L CB -0.552 41.489 42.059 -0.030 0.000 0.889 92 L HN 0.099 nan 8.230 nan 0.000 0.432 93 R N -0.808 119.701 120.500 0.015 0.000 2.092 93 R HA -0.108 4.232 4.340 0.001 0.000 0.231 93 R C 2.338 178.655 176.300 0.028 0.000 1.119 93 R CA 1.556 57.665 56.100 0.015 0.000 0.970 93 R CB -0.425 29.880 30.300 0.009 0.000 0.864 93 R HN 0.656 nan 8.270 nan 0.000 0.440 94 S N 0.040 115.764 115.700 0.040 0.000 2.377 94 S HA -0.058 4.412 4.470 0.001 0.000 0.223 94 S C 1.847 176.481 174.600 0.057 0.000 1.030 94 S CA 1.036 59.263 58.200 0.044 0.000 0.970 94 S CB 0.017 63.244 63.200 0.046 0.000 0.830 94 S HN 0.255 nan 8.310 nan 0.000 0.473 95 V N -1.627 118.336 119.914 0.082 0.000 3.382 95 V HA 0.522 4.642 4.120 0.001 0.000 0.296 95 V C -0.207 175.979 176.094 0.153 0.000 1.529 95 V CA -0.646 61.716 62.300 0.102 0.000 1.048 95 V CB 0.184 32.067 31.823 0.101 0.000 0.878 95 V HN 0.245 nan 8.190 nan 0.000 0.442 96 V N 2.796 122.786 119.914 0.126 0.000 2.350 96 V HA 0.490 4.610 4.120 0.001 0.000 0.276 96 V C -2.425 173.700 176.094 0.050 0.000 1.028 96 V CA -1.724 60.633 62.300 0.095 0.000 0.860 96 V CB 1.129 32.932 31.823 -0.033 0.000 0.990 96 V HN 0.272 nan 8.190 nan 0.000 0.453 97 P HA 0.238 nan 4.420 nan 0.000 0.276 97 P C -2.088 175.220 177.300 0.013 0.000 1.235 97 P CA -1.417 61.717 63.100 0.057 0.000 0.772 97 P CB 0.538 32.291 31.700 0.089 0.000 0.871 98 P HA -0.210 nan 4.420 nan 0.000 0.216 98 P C 1.045 178.342 177.300 -0.006 0.000 1.150 98 P CA 1.612 64.707 63.100 -0.009 0.000 0.843 98 P CB -0.254 31.445 31.700 -0.001 0.000 0.787 99 A N -1.176 121.650 122.820 0.010 0.000 2.239 99 A HA -0.077 4.243 4.320 0.001 0.000 0.209 99 A C 1.846 179.440 177.584 0.017 0.000 1.171 99 A CA 1.381 53.426 52.037 0.013 0.000 0.768 99 A CB -1.585 17.426 19.000 0.019 0.000 0.790 99 A HN 0.183 nan 8.150 nan 0.000 0.478 100 T N 0.220 114.783 114.554 0.015 0.000 2.897 100 T HA -0.157 4.194 4.350 0.001 0.000 0.271 100 T C 1.060 175.759 174.700 -0.001 0.000 1.084 100 T CA 1.040 63.155 62.100 0.025 0.000 1.123 100 T CB -0.510 68.337 68.868 -0.036 0.000 0.865 100 T HN 0.673 nan 8.240 nan 0.000 0.496 101 N N 0.841 119.532 118.700 -0.015 0.000 2.716 101 N HA -0.180 4.560 4.740 0.001 0.000 0.250 101 N C -0.296 175.202 175.510 -0.019 0.000 1.033 101 N CA 0.458 53.500 53.050 -0.013 0.000 0.727 101 N CB -0.734 37.753 38.487 -0.000 0.000 0.950 101 N HN 0.430 nan 8.380 nan 0.000 0.541 102 R N -0.149 120.326 120.500 -0.042 0.000 2.740 102 R HA 0.612 4.952 4.340 0.001 0.000 0.282 102 R C -2.439 173.828 176.300 -0.055 0.000 0.969 102 R CA -1.907 54.168 56.100 -0.041 0.000 0.918 102 R CB 1.144 31.418 30.300 -0.044 0.000 1.175 102 R HN -0.041 nan 8.270 nan 0.000 0.464 103 P HA 0.030 nan 4.420 nan 0.000 0.268 103 P C -1.198 176.060 177.300 -0.070 0.000 1.205 103 P CA -0.374 62.696 63.100 -0.050 0.000 0.771 103 P CB 0.791 32.463 31.700 -0.047 0.000 0.858 104 V N 1.110 120.978 119.914 -0.077 0.000 2.769 104 V HA 0.594 4.714 4.120 0.001 0.000 0.312 104 V C -0.815 175.220 176.094 -0.098 0.000 1.061 104 V CA -0.879 61.362 62.300 -0.099 0.000 0.931 104 V CB 2.377 34.132 31.823 -0.115 0.000 1.010 104 V HN 0.168 nan 8.190 nan 0.000 0.433 105 V N 6.133 125.976 119.914 -0.119 0.000 2.313 105 V HA 0.390 4.511 4.120 0.001 0.000 0.278 105 V C 0.202 176.211 176.094 -0.141 0.000 1.017 105 V CA -0.424 61.808 62.300 -0.114 0.000 0.823 105 V CB 1.163 32.920 31.823 -0.111 0.000 1.010 105 V HN 0.851 nan 8.190 nan 0.000 0.443 106 L N 5.071 126.220 121.223 -0.125 0.000 2.410 106 L HA 0.332 4.673 4.340 0.001 0.000 0.273 106 L C 0.828 177.604 176.870 -0.156 0.000 1.152 106 L CA -0.246 54.510 54.840 -0.139 0.000 0.855 106 L CB 0.624 42.618 42.059 -0.109 0.000 1.129 106 L HN 0.655 nan 8.230 nan 0.000 0.463 107 R N 3.981 124.365 120.500 -0.193 0.000 2.316 107 R HA 0.270 4.611 4.340 0.001 0.000 0.314 107 R C 0.064 176.221 176.300 -0.238 0.000 1.069 107 R CA 0.406 56.364 56.100 -0.238 0.000 0.959 107 R CB 0.925 31.049 30.300 -0.293 0.000 0.987 107 R HN 0.636 nan 8.270 nan 0.000 0.446 108 A N 3.407 126.094 122.820 -0.222 0.000 2.564 108 A HA 0.260 4.580 4.320 0.001 0.000 0.279 108 A C -0.303 177.170 177.584 -0.184 0.000 1.232 108 A CA 0.074 52.006 52.037 -0.174 0.000 0.950 108 A CB -0.118 18.809 19.000 -0.121 0.000 1.138 108 A HN 0.809 nan 8.150 nan 0.000 0.526 109 S N -1.725 113.805 115.700 -0.283 0.000 2.638 109 S HA 0.945 5.415 4.470 0.001 0.000 0.302 109 S C 0.079 174.488 174.600 -0.319 0.000 1.096 109 S CA -0.157 57.907 58.200 -0.226 0.000 0.953 109 S CB 1.963 65.062 63.200 -0.169 0.000 1.107 109 S HN 1.517 nan 8.310 nan 0.000 0.503 110 G N -0.703 108.046 108.800 -0.085 0.000 2.360 110 G HA2 0.606 4.566 3.960 0.001 0.000 0.276 110 G HA3 0.606 4.566 3.960 0.001 0.000 0.276 110 G C 0.014 174.984 174.900 0.117 0.000 1.256 110 G CA 0.251 45.412 45.100 0.101 0.000 0.890 110 G HN 2.111 nan 8.290 nan 0.000 0.486 111 A N -1.103 121.798 122.820 0.136 0.000 3.080 111 A HA -0.095 4.225 4.320 0.001 0.000 0.254 111 A C 0.462 178.083 177.584 0.061 0.000 1.277 111 A CA 1.946 54.026 52.037 0.073 0.000 1.065 111 A CB -2.522 16.488 19.000 0.018 0.000 1.160 111 A HN 2.479 nan 8.150 nan 0.000 0.886 112 N N 0.068 118.841 118.700 0.122 0.000 2.459 112 N HA 0.802 5.543 4.740 0.001 0.000 0.288 112 N C -0.358 175.247 175.510 0.159 0.000 1.186 112 N CA 0.039 53.142 53.050 0.087 0.000 0.917 112 N CB 1.389 39.892 38.487 0.028 0.000 1.219 112 N HN 0.644 nan 8.380 nan 0.000 0.525 113 S N -0.943 114.840 115.700 0.138 0.000 2.632 113 S HA 0.405 4.875 4.470 0.001 0.000 0.289 113 S C 1.203 175.907 174.600 0.172 0.000 1.115 113 S CA -0.987 57.301 58.200 0.146 0.000 0.889 113 S CB 0.993 64.240 63.200 0.078 0.000 1.116 113 S HN 0.683 nan 8.310 nan 0.000 0.486 114 I N -1.282 119.365 120.570 0.129 0.000 3.176 114 I HA 0.119 4.290 4.170 0.001 0.000 0.275 114 I C 0.672 176.831 176.117 0.069 0.000 1.298 114 I CA 0.966 62.333 61.300 0.111 0.000 1.445 114 I CB -0.539 37.471 38.000 0.017 0.000 1.075 114 I HN 0.471 nan 8.210 nan 0.000 0.482 115 L N 1.186 122.442 121.223 0.056 0.000 2.592 115 L HA 0.426 4.766 4.340 0.001 0.000 0.227 115 L C 1.047 177.942 176.870 0.042 0.000 1.127 115 L CA 0.075 54.939 54.840 0.039 0.000 0.884 115 L CB -0.240 41.837 42.059 0.030 0.000 1.065 115 L HN 0.440 nan 8.230 nan 0.000 0.457 116 A N -0.313 122.538 122.820 0.051 0.000 2.525 116 A HA 0.470 4.791 4.320 0.001 0.000 0.291 116 A C -0.921 176.691 177.584 0.047 0.000 1.268 116 A CA -0.516 51.548 52.037 0.045 0.000 0.712 116 A CB 0.832 19.854 19.000 0.035 0.000 1.320 116 A HN 0.038 nan 8.150 nan 0.000 0.456 117 E N -0.236 119.996 120.200 0.052 0.000 2.480 117 E HA 0.134 4.484 4.350 0.001 0.000 0.258 117 E C 0.595 177.193 176.600 -0.004 0.000 0.984 117 E CA 0.078 56.511 56.400 0.055 0.000 0.930 117 E CB 0.481 30.274 29.700 0.156 0.000 0.936 117 E HN 0.673 nan 8.360 nan 0.000 0.466 118 L N 3.975 125.173 121.223 -0.042 0.000 2.093 118 L HA -0.103 4.237 4.340 0.001 0.000 0.208 118 L C 1.833 178.469 176.870 -0.390 0.000 1.085 118 L CA 2.254 57.023 54.840 -0.118 0.000 0.755 118 L CB -0.491 41.541 42.059 -0.044 0.000 0.904 118 L HN 0.692 nan 8.230 nan 0.000 0.435 119 S N -1.176 114.199 115.700 -0.542 0.000 2.607 119 S HA -0.012 4.459 4.470 0.001 0.000 0.224 119 S C 1.079 175.432 174.600 -0.411 0.000 0.969 119 S CA 0.070 57.607 58.200 -1.105 0.000 0.927 119 S CB -1.006 61.745 63.200 -0.748 0.000 0.772 119 S HN 0.519 nan 8.310 nan 0.000 0.533 120 N N 2.884 121.415 118.700 -0.282 0.000 2.895 120 N HA 0.181 4.922 4.740 0.001 0.000 0.277 120 N C -0.815 174.548 175.510 -0.245 0.000 1.185 120 N CA 0.059 52.822 53.050 -0.478 0.000 1.106 120 N CB -0.184 37.943 38.487 -0.599 0.000 1.422 120 N HN 0.543 nan 8.380 nan 0.000 0.521 121 E N 0.227 120.360 120.200 -0.112 0.000 2.221 121 E HA 0.729 5.079 4.350 0.001 0.000 0.268 121 E C -0.945 175.644 176.600 -0.018 0.000 0.933 121 E CA -1.058 55.345 56.400 0.005 0.000 0.809 121 E CB 1.773 31.558 29.700 0.143 0.000 1.190 121 E HN 0.460 nan 8.360 nan 0.000 0.406 122 A N 1.472 124.283 122.820 -0.016 0.000 2.435 122 A HA 0.551 4.872 4.320 0.001 0.000 0.296 122 A C -0.696 176.870 177.584 -0.030 0.000 1.147 122 A CA -0.655 51.367 52.037 -0.024 0.000 0.775 122 A CB 1.091 20.073 19.000 -0.030 0.000 1.340 122 A HN 0.371 nan 8.150 nan 0.000 0.427 123 V N 0.762 120.655 119.914 -0.034 0.000 2.585 123 V HA 0.328 4.448 4.120 0.001 0.000 0.296 123 V C 1.225 177.290 176.094 -0.048 0.000 1.035 123 V CA 1.078 63.350 62.300 -0.048 0.000 1.084 123 V CB 0.991 32.788 31.823 -0.043 0.000 0.953 123 V HN 1.170 nan 8.190 nan 0.000 0.483 124 A N 5.729 128.508 122.820 -0.068 0.000 2.390 124 A HA 0.616 4.937 4.320 0.001 0.000 0.232 124 A C -0.025 177.526 177.584 -0.055 0.000 1.233 124 A CA 0.164 52.164 52.037 -0.062 0.000 0.907 124 A CB -0.043 18.902 19.000 -0.091 0.000 0.967 124 A HN 0.942 nan 8.150 nan 0.000 0.512 125 L N -3.820 117.370 121.223 -0.055 0.000 2.724 125 L HA 0.632 4.973 4.340 0.001 0.000 0.258 125 L C -0.481 176.365 176.870 -0.041 0.000 0.967 125 L CA -1.029 53.784 54.840 -0.045 0.000 0.891 125 L CB 0.627 42.656 42.059 -0.051 0.000 1.456 125 L HN 0.083 nan 8.230 nan 0.000 0.416 126 S N 0.554 116.235 115.700 -0.032 0.000 2.601 126 S HA 0.466 4.936 4.470 0.001 0.000 0.271 126 S C 1.003 175.585 174.600 -0.030 0.000 1.305 126 S CA -0.080 58.103 58.200 -0.028 0.000 1.022 126 S CB 1.008 64.196 63.200 -0.021 0.000 0.940 126 S HN 0.939 nan 8.310 nan 0.000 0.525 127 M N 1.338 120.921 119.600 -0.028 0.000 2.279 127 M HA -0.085 4.396 4.480 0.001 0.000 0.264 127 M C 1.417 177.704 176.300 -0.023 0.000 1.062 127 M CA 1.904 57.187 55.300 -0.027 0.000 1.099 127 M CB -1.068 31.518 32.600 -0.024 0.000 1.394 127 M HN 0.948 nan 8.290 nan 0.000 0.426 128 D N -0.333 120.056 120.400 -0.020 0.000 2.092 128 D HA -0.243 4.397 4.640 0.001 0.000 0.193 128 D C 1.656 177.946 176.300 -0.017 0.000 0.994 128 D CA 1.989 55.979 54.000 -0.016 0.000 0.828 128 D CB -0.284 40.508 40.800 -0.014 0.000 0.963 128 D HN 0.490 nan 8.370 nan 0.000 0.450 129 D N -1.023 119.365 120.400 -0.020 0.000 2.183 129 D HA 0.045 4.685 4.640 0.001 0.000 0.203 129 D C 1.962 178.247 176.300 -0.026 0.000 0.969 129 D CA 1.236 55.224 54.000 -0.021 0.000 0.842 129 D CB -0.353 40.434 40.800 -0.023 0.000 0.957 129 D HN 0.285 nan 8.370 nan 0.000 0.484 130 A N -0.108 122.693 122.820 -0.031 0.000 1.933 130 A HA -0.123 4.198 4.320 0.001 0.000 0.218 130 A C 2.457 180.025 177.584 -0.027 0.000 1.175 130 A CA 1.362 53.377 52.037 -0.035 0.000 0.628 130 A CB -0.711 18.265 19.000 -0.041 0.000 0.814 130 A HN 0.195 nan 8.150 nan 0.000 0.444 131 V N -0.176 119.725 119.914 -0.021 0.000 2.427 131 V HA -0.198 3.923 4.120 0.001 0.000 0.248 131 V C 2.604 178.691 176.094 -0.012 0.000 1.051 131 V CA 2.084 64.376 62.300 -0.014 0.000 1.048 131 V CB -0.731 31.086 31.823 -0.010 0.000 0.666 131 V HN 0.675 nan 8.190 nan 0.000 0.456 132 R N -0.145 120.347 120.500 -0.014 0.000 2.120 132 R HA -0.073 4.267 4.340 0.001 0.000 0.234 132 R C 1.871 178.163 176.300 -0.014 0.000 1.123 132 R CA 1.338 57.431 56.100 -0.012 0.000 0.975 132 R CB -0.132 30.161 30.300 -0.012 0.000 0.866 132 R HN 0.442 nan 8.270 nan 0.000 0.446 133 L N 0.817 122.029 121.223 -0.019 0.000 2.612 133 L HA 0.067 4.408 4.340 0.001 0.000 0.230 133 L C 0.176 177.032 176.870 -0.024 0.000 1.140 133 L CA -0.113 54.713 54.840 -0.023 0.000 0.896 133 L CB -0.186 41.854 42.059 -0.032 0.000 1.065 133 L HN 0.311 nan 8.230 nan 0.000 0.447 134 N N 0.352 119.042 118.700 -0.017 0.000 2.740 134 N HA -0.177 4.564 4.740 0.001 0.000 0.248 134 N C -0.198 175.299 175.510 -0.021 0.000 1.062 134 N CA 0.585 53.627 53.050 -0.013 0.000 0.704 134 N CB -0.935 37.546 38.487 -0.010 0.000 0.968 134 N HN 0.201 nan 8.380 nan 0.000 0.547 135 S N -0.708 114.975 115.700 -0.028 0.000 2.593 135 S HA 0.164 4.634 4.470 0.001 0.000 0.269 135 S C 1.483 176.066 174.600 -0.029 0.000 1.334 135 S CA -0.214 57.962 58.200 -0.039 0.000 1.015 135 S CB 1.293 64.464 63.200 -0.048 0.000 0.912 135 S HN 0.473 nan 8.310 nan 0.000 0.541 136 C N 1.182 120.461 119.300 -0.035 0.000 2.590 136 C HA 0.609 5.069 4.460 0.001 0.000 0.272 136 C C 1.208 176.185 174.990 -0.022 0.000 1.338 136 C CA 0.255 59.258 59.018 -0.024 0.000 1.746 136 C CB -1.393 26.329 27.740 -0.030 0.000 2.020 136 C HN 0.917 nan 8.230 nan 0.000 0.531 137 A N -0.273 122.525 122.820 -0.037 0.000 2.566 137 A HA 0.649 4.970 4.320 0.001 0.000 0.290 137 A C -1.264 176.287 177.584 -0.054 0.000 1.071 137 A CA -0.152 51.864 52.037 -0.035 0.000 0.658 137 A CB 0.534 19.521 19.000 -0.021 0.000 1.285 137 A HN 0.600 nan 8.150 nan 0.000 0.427 138 V N -2.192 117.689 119.914 -0.055 0.000 2.769 138 V HA 0.994 5.115 4.120 0.001 0.000 0.312 138 V C 0.034 176.081 176.094 -0.078 0.000 1.061 138 V CA -0.272 61.985 62.300 -0.073 0.000 0.931 138 V CB 1.122 32.905 31.823 -0.067 0.000 1.010 138 V HN 2.295 nan 8.190 nan 0.000 0.433 139 A N 2.521 125.279 122.820 -0.104 0.000 2.386 139 A HA 1.075 5.396 4.320 0.001 0.000 0.311 139 A C -0.169 177.335 177.584 -0.134 0.000 1.068 139 A CA -0.157 51.815 52.037 -0.109 0.000 0.743 139 A CB 1.722 20.651 19.000 -0.117 0.000 1.258 139 A HN 2.395 nan 8.150 nan 0.000 0.429 140 A N 1.101 123.849 122.820 -0.120 0.000 2.594 140 A HA 0.759 5.080 4.320 0.001 0.000 0.291 140 A C -1.259 176.250 177.584 -0.125 0.000 1.105 140 A CA -0.600 51.359 52.037 -0.130 0.000 0.694 140 A CB 1.236 20.175 19.000 -0.101 0.000 1.291 140 A HN 0.707 nan 8.150 nan 0.000 0.410 141 Q N 0.305 120.025 119.800 -0.134 0.000 2.241 141 Q HA 0.495 4.835 4.340 0.001 0.000 0.254 141 Q C -0.915 174.922 176.000 -0.271 0.000 0.917 141 Q CA -0.459 55.197 55.803 -0.246 0.000 0.919 141 Q CB 2.090 30.625 28.738 -0.337 0.000 1.237 141 Q HN 0.687 nan 8.270 nan 0.000 0.434 142 V N 3.489 123.218 119.914 -0.307 0.000 2.581 142 V HA 0.410 4.530 4.120 0.001 0.000 0.303 142 V C -1.596 174.325 176.094 -0.288 0.000 1.041 142 V CA -0.441 61.751 62.300 -0.181 0.000 0.907 142 V CB 1.100 32.880 31.823 -0.072 0.000 0.994 142 V HN 0.720 nan 8.190 nan 0.000 0.442 143 Y N 6.615 126.976 120.300 0.101 0.000 2.638 143 Y HA 0.485 5.035 4.550 0.001 0.000 0.367 143 Y C 0.402 176.388 175.900 0.143 0.000 1.001 143 Y CA -1.037 57.145 58.100 0.138 0.000 1.133 143 Y CB 0.458 38.995 38.460 0.128 0.000 1.199 143 Y HN 0.394 nan 8.280 nan 0.000 0.642 144 I N 1.071 121.787 120.570 0.243 0.000 2.775 144 I HA 0.044 4.215 4.170 0.001 0.000 0.290 144 I C 1.477 177.766 176.117 0.287 0.000 1.203 144 I CA 1.066 62.492 61.300 0.210 0.000 1.433 144 I CB -0.006 38.056 38.000 0.102 0.000 1.354 144 I HN 0.837 nan 8.210 nan 0.000 0.579 145 G N 4.464 113.384 108.800 0.200 0.000 2.234 145 G HA2 -0.258 3.703 3.960 0.001 0.000 0.260 145 G HA3 -0.258 3.703 3.960 0.001 0.000 0.260 145 G C 0.534 175.495 174.900 0.101 0.000 0.987 145 G CA 0.429 45.618 45.100 0.148 0.000 0.625 145 G HN 0.607 nan 8.290 nan 0.000 0.532 146 S N -0.530 115.254 115.700 0.140 0.000 2.686 146 S HA 0.473 4.943 4.470 0.001 0.000 0.270 146 S C 1.257 175.862 174.600 0.008 0.000 1.194 146 S CA 0.353 58.600 58.200 0.077 0.000 0.990 146 S CB 1.712 64.972 63.200 0.100 0.000 1.029 146 S HN 0.478 nan 8.310 nan 0.000 0.560 147 E N -0.307 119.843 120.200 -0.082 0.000 2.110 147 E HA -0.178 4.172 4.350 0.001 0.000 0.193 147 E C -0.131 176.251 176.600 -0.364 0.000 0.988 147 E CA 1.423 57.667 56.400 -0.260 0.000 0.804 147 E CB -0.071 29.392 29.700 -0.395 0.000 0.745 147 E HN 0.697 nan 8.360 nan 0.000 0.458 148 Y N 0.623 120.926 120.300 0.005 0.000 2.801 148 Y HA 0.188 4.738 4.550 0.001 0.000 0.318 148 Y C 1.362 177.326 175.900 0.107 0.000 1.073 148 Y CA -0.258 57.865 58.100 0.039 0.000 1.360 148 Y CB 0.210 38.662 38.460 -0.013 0.000 1.220 148 Y HN 0.146 nan 8.280 nan 0.000 0.536 149 E N -0.097 120.226 120.200 0.206 0.000 2.110 149 E HA -0.307 4.044 4.350 0.001 0.000 0.193 149 E C 1.570 178.301 176.600 0.218 0.000 0.988 149 E CA 1.541 58.077 56.400 0.227 0.000 0.804 149 E CB 0.062 29.866 29.700 0.173 0.000 0.745 149 E HN 0.689 nan 8.360 nan 0.000 0.458 150 H N 0.382 119.516 119.070 0.106 0.000 2.293 150 H HA -0.131 4.425 4.556 0.001 0.000 0.300 150 H C 2.156 177.543 175.328 0.099 0.000 1.082 150 H CA 2.316 58.416 56.048 0.085 0.000 1.308 150 H CB -0.157 29.644 29.762 0.066 0.000 1.375 150 H HN 0.080 nan 8.280 nan 0.000 0.495 151 Q N 0.465 120.347 119.800 0.137 0.000 2.096 151 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 151 Q C 2.612 178.633 176.000 0.035 0.000 0.982 151 Q CA 2.110 57.945 55.803 0.053 0.000 0.850 151 Q CB -0.662 28.162 28.738 0.144 0.000 0.901 151 Q HN 0.626 nan 8.270 nan 0.000 0.422 152 S N -0.846 114.928 115.700 0.124 0.000 2.382 152 S HA -0.146 4.325 4.470 0.001 0.000 0.228 152 S C 1.995 176.616 174.600 0.036 0.000 1.027 152 S CA 1.371 59.650 58.200 0.133 0.000 0.991 152 S CB -0.585 62.780 63.200 0.275 0.000 0.823 152 S HN 0.445 nan 8.310 nan 0.000 0.469 153 I N 1.520 122.092 120.570 0.003 0.000 2.286 153 I HA -0.073 4.097 4.170 0.001 0.000 0.245 153 I C 2.742 178.813 176.117 -0.076 0.000 1.104 153 I CA 1.067 62.346 61.300 -0.036 0.000 1.397 153 I CB -0.280 37.701 38.000 -0.031 0.000 1.072 153 I HN 0.217 nan 8.210 nan 0.000 0.417 154 K N 0.780 121.096 120.400 -0.139 0.000 2.113 154 K HA -0.206 4.115 4.320 0.001 0.000 0.208 154 K C 1.895 178.451 176.600 -0.074 0.000 1.047 154 K CA 1.529 57.734 56.287 -0.137 0.000 0.928 154 K CB -0.248 32.138 32.500 -0.190 0.000 0.716 154 K HN 0.297 nan 8.250 nan 0.000 0.446 155 N N 0.983 119.652 118.700 -0.053 0.000 2.069 155 N HA -0.148 4.593 4.740 0.001 0.000 0.191 155 N C 1.717 177.200 175.510 -0.044 0.000 1.031 155 N CA 1.039 54.066 53.050 -0.039 0.000 0.852 155 N CB -0.245 38.229 38.487 -0.023 0.000 1.018 155 N HN 0.074 nan 8.380 nan 0.000 0.423 156 I N 1.405 121.948 120.570 -0.044 0.000 2.163 156 I HA -0.201 3.969 4.170 0.001 0.000 0.243 156 I C 2.275 178.366 176.117 -0.042 0.000 1.085 156 I CA 0.801 62.074 61.300 -0.045 0.000 1.347 156 I CB -1.019 36.955 38.000 -0.044 0.000 1.044 156 I HN 0.099 nan 8.210 nan 0.000 0.408 157 I N 0.436 120.980 120.570 -0.044 0.000 2.127 157 I HA -0.383 3.787 4.170 0.001 0.000 0.241 157 I C 2.758 178.853 176.117 -0.036 0.000 1.075 157 I CA 1.720 62.996 61.300 -0.039 0.000 1.334 157 I CB -0.351 37.622 38.000 -0.044 0.000 1.040 157 I HN 0.366 nan 8.210 nan 0.000 0.405 158 Q N 1.058 120.835 119.800 -0.038 0.000 2.124 158 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 158 Q C 2.263 178.243 176.000 -0.032 0.000 0.977 158 Q CA 1.582 57.365 55.803 -0.033 0.000 0.850 158 Q CB -0.112 28.606 28.738 -0.033 0.000 0.901 158 Q HN 0.534 nan 8.270 nan 0.000 0.429 159 L N -0.017 121.183 121.223 -0.037 0.000 2.156 159 L HA -0.109 4.231 4.340 0.001 0.000 0.208 159 L C 2.321 179.171 176.870 -0.033 0.000 1.095 159 L CA 0.459 55.277 54.840 -0.038 0.000 0.770 159 L CB -0.114 41.918 42.059 -0.046 0.000 0.914 159 L HN 0.168 nan 8.230 nan 0.000 0.439 160 V N -0.592 119.302 119.914 -0.032 0.000 2.453 160 V HA -0.240 3.880 4.120 0.001 0.000 0.247 160 V C 2.024 178.104 176.094 -0.024 0.000 1.048 160 V CA 1.566 63.849 62.300 -0.028 0.000 1.049 160 V CB -0.449 31.357 31.823 -0.028 0.000 0.672 160 V HN 0.391 nan 8.190 nan 0.000 0.457 161 D N 0.675 121.061 120.400 -0.024 0.000 2.117 161 D HA -0.129 4.511 4.640 0.001 0.000 0.197 161 D C 2.214 178.502 176.300 -0.018 0.000 0.987 161 D CA 1.747 55.735 54.000 -0.020 0.000 0.829 161 D CB -0.225 40.564 40.800 -0.019 0.000 0.961 161 D HN 0.445 nan 8.370 nan 0.000 0.460 162 A N 0.530 123.337 122.820 -0.021 0.000 1.897 162 A HA 0.065 4.386 4.320 0.001 0.000 0.215 162 A C 2.375 179.948 177.584 -0.019 0.000 1.181 162 A CA 1.836 53.862 52.037 -0.019 0.000 0.620 162 A CB -0.991 17.996 19.000 -0.022 0.000 0.821 162 A HN 0.289 nan 8.150 nan 0.000 0.443 163 G N -0.843 107.944 108.800 -0.021 0.000 2.442 163 G HA2 -0.204 3.757 3.960 0.001 0.000 0.219 163 G HA3 -0.204 3.757 3.960 0.001 0.000 0.219 163 G C 1.457 176.347 174.900 -0.016 0.000 1.141 163 G CA 1.303 46.391 45.100 -0.020 0.000 0.763 163 G HN 0.320 nan 8.290 nan 0.000 0.554 164 M N 0.514 120.104 119.600 -0.017 0.000 2.229 164 M HA 0.063 4.544 4.480 0.001 0.000 0.264 164 M C 2.332 178.625 176.300 -0.011 0.000 1.063 164 M CA 0.910 56.201 55.300 -0.015 0.000 1.114 164 M CB -0.720 31.870 32.600 -0.016 0.000 1.387 164 M HN 0.229 nan 8.290 nan 0.000 0.420 165 K N -0.947 119.446 120.400 -0.011 0.000 2.209 165 K HA -0.065 4.255 4.320 0.001 0.000 0.204 165 K C 1.685 178.282 176.600 -0.005 0.000 1.048 165 K CA 0.926 57.208 56.287 -0.008 0.000 0.940 165 K CB 0.165 32.660 32.500 -0.009 0.000 0.729 165 K HN 0.160 nan 8.250 nan 0.000 0.451 166 V N -0.725 119.186 119.914 -0.005 0.000 3.398 166 V HA 0.172 4.293 4.120 0.001 0.000 0.298 166 V C 0.452 176.549 176.094 0.005 0.000 1.496 166 V CA 0.691 62.991 62.300 -0.001 0.000 1.044 166 V CB 0.995 32.815 31.823 -0.005 0.000 0.880 166 V HN 0.516 nan 8.190 nan 0.000 0.443 167 G N 1.257 110.058 108.800 0.002 0.000 2.132 167 G HA2 -0.259 3.701 3.960 0.001 0.000 0.234 167 G HA3 -0.259 3.701 3.960 0.001 0.000 0.234 167 G C -0.096 174.802 174.900 -0.004 0.000 0.989 167 G CA 0.413 45.516 45.100 0.004 0.000 0.676 167 G HN 0.441 nan 8.290 nan 0.000 0.522 168 M N 1.727 121.321 119.600 -0.009 0.000 2.088 168 M HA 0.602 5.082 4.480 0.001 0.000 0.346 168 M C -2.302 173.988 176.300 -0.016 0.000 1.111 168 M CA -2.781 52.511 55.300 -0.013 0.000 1.017 168 M CB 1.234 33.824 32.600 -0.017 0.000 1.568 168 M HN -0.048 nan 8.290 nan 0.000 0.445 169 P HA 0.255 nan 4.420 nan 0.000 0.272 169 P C -1.047 176.245 177.300 -0.014 0.000 1.223 169 P CA -0.276 62.819 63.100 -0.008 0.000 0.784 169 P CB 0.580 32.289 31.700 0.014 0.000 0.923 170 T N 2.368 116.912 114.554 -0.017 0.000 2.807 170 T HA 0.509 4.859 4.350 0.001 0.000 0.279 170 T C -0.295 174.392 174.700 -0.022 0.000 0.993 170 T CA -0.398 61.686 62.100 -0.027 0.000 0.970 170 T CB 0.577 69.425 68.868 -0.034 0.000 0.950 170 T HN 0.313 nan 8.240 nan 0.000 0.441 171 M N 3.187 122.767 119.600 -0.032 0.000 2.205 171 M HA 0.653 5.134 4.480 0.001 0.000 0.344 171 M C -0.623 175.645 176.300 -0.053 0.000 1.085 171 M CA -0.801 54.480 55.300 -0.031 0.000 1.001 171 M CB 0.795 33.376 32.600 -0.032 0.000 1.626 171 M HN 0.708 nan 8.290 nan 0.000 0.442 172 A N 5.126 127.916 122.820 -0.050 0.000 2.276 172 A HA 0.671 4.992 4.320 0.001 0.000 0.316 172 A C -0.888 176.650 177.584 -0.075 0.000 1.229 172 A CA -0.615 51.383 52.037 -0.066 0.000 0.851 172 A CB 0.665 19.631 19.000 -0.057 0.000 1.165 172 A HN 0.647 nan 8.150 nan 0.000 0.513 173 V N 2.286 122.140 119.914 -0.100 0.000 2.435 173 V HA 0.520 4.640 4.120 0.001 0.000 0.290 173 V C 0.627 176.650 176.094 -0.119 0.000 1.030 173 V CA -0.318 61.916 62.300 -0.111 0.000 0.881 173 V CB 1.605 33.361 31.823 -0.112 0.000 0.983 173 V HN 0.975 nan 8.190 nan 0.000 0.445 174 T N 1.228 115.743 114.554 -0.064 0.000 2.747 174 T HA 0.602 4.952 4.350 0.001 0.000 0.301 174 T C 0.329 175.109 174.700 0.134 0.000 0.952 174 T CA -0.262 61.861 62.100 0.038 0.000 0.983 174 T CB 0.742 69.729 68.868 0.199 0.000 0.930 174 T HN 0.954 nan 8.240 nan 0.000 0.494 175 G N 2.360 111.130 108.800 -0.050 0.000 2.389 175 G HA2 0.600 4.561 3.960 0.001 0.000 0.317 175 G HA3 0.600 4.561 3.960 0.001 0.000 0.317 175 G C -0.614 174.488 174.900 0.338 0.000 1.137 175 G CA -0.718 44.435 45.100 0.090 0.000 0.870 175 G HN 0.809 nan 8.290 nan 0.000 0.496 183 D N -1.315 119.037 120.400 -0.080 0.000 2.506 183 D HA 0.020 4.660 4.640 0.001 0.000 0.254 183 D C 0.753 177.153 176.300 0.167 0.000 1.089 183 D CA -0.637 53.415 54.000 0.087 0.000 1.050 183 D CB 0.760 41.588 40.800 0.047 0.000 1.221 183 D HN -0.076 nan 8.370 nan 0.000 0.589 184 Q N 0.454 120.371 119.800 0.195 0.000 2.045 184 Q HA -0.285 4.055 4.340 0.001 0.000 0.206 184 Q C 2.020 178.100 176.000 0.134 0.000 0.991 184 Q CA 2.227 58.153 55.803 0.205 0.000 0.851 184 Q CB -0.189 28.622 28.738 0.122 0.000 0.911 184 Q HN 0.704 nan 8.270 nan 0.000 0.418 185 R N -0.838 119.712 120.500 0.082 0.000 2.105 185 R HA -0.222 4.118 4.340 0.001 0.000 0.239 185 R C 2.275 178.593 176.300 0.030 0.000 1.135 185 R CA 1.726 57.854 56.100 0.047 0.000 0.967 185 R CB -1.139 29.186 30.300 0.040 0.000 0.861 185 R HN 0.397 nan 8.270 nan 0.000 0.442 186 Y N 1.025 121.269 120.300 -0.094 0.000 2.114 186 Y HA -0.176 4.374 4.550 0.001 0.000 0.284 186 Y C 1.751 177.566 175.900 -0.142 0.000 1.143 186 Y CA 1.723 59.716 58.100 -0.179 0.000 1.135 186 Y CB -0.482 37.769 38.460 -0.348 0.000 0.980 186 Y HN -0.021 nan 8.280 nan 0.000 0.499 187 F N -0.041 119.882 119.950 -0.045 0.000 2.269 187 F HA -0.163 4.364 4.527 0.001 0.000 0.301 187 F C 2.674 178.373 175.800 -0.167 0.000 1.082 187 F CA 1.467 59.391 58.000 -0.126 0.000 1.360 187 F CB -1.060 38.002 39.000 0.103 0.000 1.041 187 F HN 0.017 nan 8.300 nan 0.000 0.512 188 S N 0.334 116.053 115.700 0.032 0.000 2.348 188 S HA -0.188 4.283 4.470 0.001 0.000 0.221 188 S C 2.096 176.645 174.600 -0.085 0.000 1.033 188 S CA 1.184 59.367 58.200 -0.029 0.000 1.010 188 S CB -0.659 62.528 63.200 -0.022 0.000 0.891 188 S HN 0.307 nan 8.310 nan 0.000 0.442 189 L N 1.708 122.847 121.223 -0.140 0.000 1.971 189 L HA -0.156 4.184 4.340 0.001 0.000 0.215 189 L C 2.401 179.166 176.870 -0.175 0.000 1.072 189 L CA 2.190 56.938 54.840 -0.153 0.000 0.758 189 L CB -0.904 41.047 42.059 -0.180 0.000 0.889 189 L HN 0.271 nan 8.230 nan 0.000 0.433 190 A N -1.227 121.411 122.820 -0.303 0.000 1.877 190 A HA -0.241 4.079 4.320 0.001 0.000 0.216 190 A C 2.345 179.872 177.584 -0.094 0.000 1.186 190 A CA 2.659 54.563 52.037 -0.221 0.000 0.620 190 A CB -1.464 17.346 19.000 -0.317 0.000 0.822 190 A HN 0.657 nan 8.150 nan 0.000 0.443 191 T N -1.848 112.670 114.554 -0.060 0.000 2.746 191 T HA -0.182 4.169 4.350 0.001 0.000 0.267 191 T C 1.976 176.643 174.700 -0.054 0.000 1.039 191 T CA 1.528 63.604 62.100 -0.041 0.000 1.142 191 T CB -0.297 68.549 68.868 -0.037 0.000 0.866 191 T HN 0.384 nan 8.240 nan 0.000 0.444 192 R N 1.535 121.999 120.500 -0.060 0.000 2.081 192 R HA 0.144 4.485 4.340 0.001 0.000 0.235 192 R C 2.387 178.658 176.300 -0.047 0.000 1.131 192 R CA 1.284 57.352 56.100 -0.055 0.000 0.960 192 R CB -1.057 29.210 30.300 -0.055 0.000 0.856 192 R HN 0.565 nan 8.270 nan 0.000 0.436 193 I N 0.380 120.920 120.570 -0.049 0.000 2.163 193 I HA -0.286 3.885 4.170 0.001 0.000 0.243 193 I C 2.321 178.417 176.117 -0.035 0.000 1.085 193 I CA 1.508 62.785 61.300 -0.037 0.000 1.347 193 I CB -0.730 37.250 38.000 -0.034 0.000 1.044 193 I HN 0.320 nan 8.210 nan 0.000 0.408 194 A N 1.022 123.819 122.820 -0.040 0.000 1.865 194 A HA -0.220 4.101 4.320 0.001 0.000 0.217 194 A C 2.581 180.143 177.584 -0.038 0.000 1.191 194 A CA 2.244 54.258 52.037 -0.038 0.000 0.623 194 A CB -0.947 18.028 19.000 -0.043 0.000 0.826 194 A HN 0.461 nan 8.150 nan 0.000 0.444 195 A N -0.608 122.188 122.820 -0.041 0.000 1.902 195 A HA -0.176 4.145 4.320 0.001 0.000 0.217 195 A C 1.985 179.547 177.584 -0.037 0.000 1.181 195 A CA 2.129 54.141 52.037 -0.041 0.000 0.623 195 A CB -0.551 18.421 19.000 -0.047 0.000 0.818 195 A HN 0.614 nan 8.150 nan 0.000 0.443 196 E N -1.117 119.062 120.200 -0.035 0.000 2.077 196 E HA -0.192 4.159 4.350 0.001 0.000 0.193 196 E C 1.959 178.544 176.600 -0.026 0.000 0.989 196 E CA 1.496 57.878 56.400 -0.030 0.000 0.800 196 E CB -0.205 29.478 29.700 -0.028 0.000 0.746 196 E HN 0.375 nan 8.360 nan 0.000 0.452 197 M N -1.253 118.332 119.600 -0.026 0.000 2.149 197 M HA -0.011 4.470 4.480 0.001 0.000 0.261 197 M C 1.716 178.000 176.300 -0.026 0.000 1.064 197 M CA 1.929 57.214 55.300 -0.025 0.000 1.102 197 M CB -0.480 32.104 32.600 -0.027 0.000 1.369 197 M HN 0.395 nan 8.290 nan 0.000 0.408 198 G N -2.260 106.523 108.800 -0.029 0.000 3.288 198 G HA2 0.107 4.067 3.960 0.001 0.000 0.219 198 G HA3 0.107 4.067 3.960 0.001 0.000 0.219 198 G C 0.160 175.042 174.900 -0.030 0.000 0.944 198 G CA -0.089 44.994 45.100 -0.028 0.000 0.854 198 G HN 0.733 nan 8.290 nan 0.000 0.632 199 A N 0.358 123.158 122.820 -0.032 0.000 2.488 199 A HA 0.593 4.914 4.320 0.001 0.000 0.249 199 A C 1.227 178.794 177.584 -0.029 0.000 1.083 199 A CA 0.844 52.862 52.037 -0.031 0.000 0.768 199 A CB 0.505 19.484 19.000 -0.034 0.000 1.017 199 A HN 0.295 nan 8.150 nan 0.000 0.496 200 Q N 1.082 120.869 119.800 -0.021 0.000 2.212 200 Q HA 0.192 4.533 4.340 0.001 0.000 0.199 200 Q C -0.135 175.858 176.000 -0.011 0.000 0.950 200 Q CA 1.169 56.960 55.803 -0.019 0.000 0.863 200 Q CB 0.041 28.774 28.738 -0.009 0.000 0.944 200 Q HN 0.804 nan 8.270 nan 0.000 0.465 201 I N 0.556 121.134 120.570 0.013 0.000 2.509 201 I HA 0.323 4.493 4.170 0.001 0.000 0.293 201 I C -0.816 175.308 176.117 0.012 0.000 1.020 201 I CA -1.026 60.301 61.300 0.044 0.000 1.088 201 I CB 1.936 40.016 38.000 0.135 0.000 1.267 201 I HN -0.102 nan 8.210 nan 0.000 0.430 202 I N 4.807 125.380 120.570 0.005 0.000 2.404 202 I HA 0.394 4.565 4.170 0.001 0.000 0.293 202 I C -0.158 175.950 176.117 -0.016 0.000 0.992 202 I CA -0.635 60.653 61.300 -0.020 0.000 1.149 202 I CB 1.624 39.602 38.000 -0.036 0.000 1.315 202 I HN 0.605 nan 8.210 nan 0.000 0.446 203 K N 3.744 124.115 120.400 -0.050 0.000 2.292 203 K HA 0.673 4.993 4.320 0.001 0.000 0.257 203 K C -0.680 175.825 176.600 -0.158 0.000 0.940 203 K CA -0.205 56.033 56.287 -0.082 0.000 0.811 203 K CB 1.853 34.298 32.500 -0.092 0.000 1.120 203 K HN 0.779 nan 8.250 nan 0.000 0.428 204 T N 1.765 116.194 114.554 -0.208 0.000 2.671 204 T HA 0.396 4.747 4.350 0.001 0.000 0.300 204 T C -1.690 172.728 174.700 -0.469 0.000 1.238 204 T CA -0.540 61.354 62.100 -0.343 0.000 1.020 204 T CB 0.262 69.013 68.868 -0.194 0.000 1.503 204 T HN 0.369 nan 8.240 nan 0.000 0.497 205 Y N 0.554 120.650 120.300 -0.341 0.000 2.376 205 Y HA 0.576 5.126 4.550 0.001 0.000 0.325 205 Y C -0.079 175.695 175.900 -0.210 0.000 1.199 205 Y CA -0.700 57.240 58.100 -0.266 0.000 1.206 205 Y CB 0.695 38.972 38.460 -0.305 0.000 1.229 205 Y HN 0.624 nan 8.280 nan 0.000 0.480 206 Y N 0.937 121.208 120.300 -0.047 0.000 2.301 206 Y HA 0.538 5.088 4.550 0.001 0.000 0.328 206 Y C -0.892 174.971 175.900 -0.062 0.000 1.242 206 Y CA -0.469 57.463 58.100 -0.280 0.000 1.323 206 Y CB 0.780 39.006 38.460 -0.390 0.000 1.266 206 Y HN 0.359 nan 8.280 nan 0.000 0.527 207 V N 6.265 125.613 119.914 -0.942 0.000 2.638 207 V HA 0.140 4.261 4.120 0.001 0.000 0.306 207 V C 0.242 176.010 176.094 -0.542 0.000 1.052 207 V CA -0.580 61.509 62.300 -0.353 0.000 0.885 207 V CB 1.865 33.717 31.823 0.048 0.000 0.999 207 V HN 0.963 nan 8.190 nan 0.000 0.424 208 E N 2.528 122.695 120.200 -0.055 0.000 2.150 208 E HA -0.052 4.299 4.350 0.001 0.000 0.193 208 E C 0.810 177.450 176.600 0.068 0.000 0.985 208 E CA 0.915 57.382 56.400 0.112 0.000 0.814 208 E CB 0.307 30.107 29.700 0.167 0.000 0.752 208 E HN 0.404 nan 8.360 nan 0.000 0.466 209 K N -0.805 119.621 120.400 0.044 0.000 2.413 209 K HA 0.312 4.632 4.320 0.001 0.000 0.257 209 K C -0.389 176.247 176.600 0.059 0.000 0.946 209 K CA 0.279 56.602 56.287 0.060 0.000 0.823 209 K CB 1.396 33.934 32.500 0.063 0.000 1.109 209 K HN 0.180 nan 8.250 nan 0.000 0.427 210 G N 4.058 112.900 108.800 0.069 0.000 2.144 210 G HA2 -0.267 3.693 3.960 0.001 0.000 0.218 210 G HA3 -0.267 3.693 3.960 0.001 0.000 0.218 210 G C 0.292 175.232 174.900 0.067 0.000 0.988 210 G CA 0.126 45.264 45.100 0.063 0.000 0.659 210 G HN 0.685 nan 8.290 nan 0.000 0.522 211 F N 1.527 121.411 119.950 -0.110 0.000 2.202 211 F HA -0.012 4.516 4.527 0.001 0.000 0.301 211 F C 2.358 178.125 175.800 -0.055 0.000 1.082 211 F CA 2.352 60.264 58.000 -0.146 0.000 1.313 211 F CB 0.076 38.893 39.000 -0.306 0.000 1.024 211 F HN 0.433 nan 8.300 nan 0.000 0.495 212 E N -0.118 120.077 120.200 -0.008 0.000 2.118 212 E HA -0.247 4.103 4.350 0.001 0.000 0.195 212 E C 2.273 178.793 176.600 -0.134 0.000 0.992 212 E CA 1.342 57.700 56.400 -0.070 0.000 0.804 212 E CB -0.287 29.421 29.700 0.014 0.000 0.741 212 E HN 0.474 nan 8.360 nan 0.000 0.458 213 R N 0.545 120.988 120.500 -0.096 0.000 2.092 213 R HA -0.052 4.289 4.340 0.001 0.000 0.231 213 R C 2.486 178.705 176.300 -0.136 0.000 1.119 213 R CA 0.941 56.990 56.100 -0.085 0.000 0.970 213 R CB -0.236 30.041 30.300 -0.039 0.000 0.864 213 R HN 0.180 nan 8.270 nan 0.000 0.440 214 I N -0.040 120.407 120.570 -0.205 0.000 2.142 214 I HA -0.285 3.885 4.170 0.001 0.000 0.240 214 I C 2.184 178.113 176.117 -0.314 0.000 1.078 214 I CA 1.301 62.451 61.300 -0.250 0.000 1.343 214 I CB -0.380 37.423 38.000 -0.328 0.000 1.046 214 I HN 0.012 nan 8.210 nan 0.000 0.405 215 V N 1.122 120.758 119.914 -0.463 0.000 2.295 215 V HA -0.299 3.822 4.120 0.001 0.000 0.246 215 V C 2.737 178.712 176.094 -0.200 0.000 1.049 215 V CA 2.095 64.185 62.300 -0.350 0.000 1.024 215 V CB -0.883 30.732 31.823 -0.346 0.000 0.648 215 V HN 0.505 nan 8.190 nan 0.000 0.447 216 A N 0.196 122.917 122.820 -0.166 0.000 1.933 216 A HA -0.106 4.215 4.320 0.001 0.000 0.218 216 A C 2.295 179.823 177.584 -0.094 0.000 1.175 216 A CA 1.902 53.874 52.037 -0.107 0.000 0.628 216 A CB -1.019 17.931 19.000 -0.083 0.000 0.814 216 A HN 0.572 nan 8.150 nan 0.000 0.444 217 G N -2.012 106.728 108.800 -0.100 0.000 2.650 217 G HA2 0.108 4.068 3.960 0.001 0.000 0.214 217 G HA3 0.108 4.068 3.960 0.001 0.000 0.214 217 G C 0.530 175.381 174.900 -0.081 0.000 1.136 217 G CA 0.765 45.817 45.100 -0.080 0.000 0.789 217 G HN 0.502 nan 8.290 nan 0.000 0.536 218 C N 2.028 121.268 119.300 -0.100 0.000 2.307 218 C HA 0.560 5.021 4.460 0.001 0.000 0.340 218 C C -1.037 173.901 174.990 -0.086 0.000 1.275 218 C CA -1.973 56.990 59.018 -0.092 0.000 1.811 218 C CB 1.573 29.249 27.740 -0.108 0.000 2.372 218 C HN 0.223 nan 8.230 nan 0.000 0.531 219 P HA 0.060 nan 4.420 nan 0.000 0.249 219 P C -0.012 177.241 177.300 -0.078 0.000 1.229 219 P CA 0.742 63.801 63.100 -0.069 0.000 0.788 219 P CB -0.110 31.557 31.700 -0.055 0.000 1.072 220 V N -5.469 114.393 119.914 -0.086 0.000 3.158 220 V HA 0.705 4.826 4.120 0.001 0.000 0.311 220 V C -3.130 172.889 176.094 -0.125 0.000 1.181 220 V CA -3.387 58.852 62.300 -0.103 0.000 1.054 220 V CB 1.086 32.861 31.823 -0.080 0.000 1.085 220 V HN -0.370 nan 8.190 nan 0.000 0.446 221 P HA 0.366 nan 4.420 nan 0.000 0.266 221 P C -0.753 176.513 177.300 -0.057 0.000 1.195 221 P CA 0.434 63.410 63.100 -0.207 0.000 0.768 221 P CB 0.303 31.688 31.700 -0.525 0.000 0.838 222 I N 2.547 123.110 120.570 -0.012 0.000 2.433 222 I HA 0.312 4.482 4.170 0.001 0.000 0.292 222 I C -0.443 175.746 176.117 0.121 0.000 1.001 222 I CA -0.820 60.502 61.300 0.038 0.000 1.119 222 I CB 1.861 39.858 38.000 -0.004 0.000 1.289 222 I HN -0.029 nan 8.210 nan 0.000 0.438 223 V N 6.880 126.859 119.914 0.109 0.000 2.628 223 V HA 0.495 4.615 4.120 0.001 0.000 0.306 223 V C -0.239 175.885 176.094 0.050 0.000 1.045 223 V CA -0.661 61.699 62.300 0.100 0.000 0.905 223 V CB 2.168 34.035 31.823 0.074 0.000 0.997 223 V HN 0.550 nan 8.190 nan 0.000 0.436 224 I N 2.018 122.621 120.570 0.054 0.000 2.460 224 I HA 0.944 5.115 4.170 0.001 0.000 0.298 224 I C 0.168 176.266 176.117 -0.032 0.000 0.989 224 I CA -0.442 60.864 61.300 0.010 0.000 1.173 224 I CB 1.755 39.788 38.000 0.056 0.000 1.338 224 I HN 0.597 nan 8.210 nan 0.000 0.456 225 A N 3.972 126.714 122.820 -0.129 0.000 2.302 225 A HA 0.635 4.955 4.320 0.001 0.000 0.285 225 A C 1.155 178.815 177.584 0.127 0.000 1.105 225 A CA -0.021 51.987 52.037 -0.048 0.000 0.816 225 A CB 0.806 19.666 19.000 -0.233 0.000 1.067 225 A HN 1.052 nan 8.150 nan 0.000 0.489 226 G N 0.524 109.423 108.800 0.165 0.000 2.403 226 G HA2 0.412 4.372 3.960 0.001 0.000 0.216 226 G HA3 0.412 4.372 3.960 0.001 0.000 0.216 226 G C 1.159 176.180 174.900 0.203 0.000 1.154 226 G CA 0.991 46.179 45.100 0.146 0.000 0.784 226 G HN 2.304 nan 8.290 nan 0.000 0.538 227 G N 0.147 109.126 108.800 0.299 0.000 2.593 227 G HA2 -0.182 3.779 3.960 0.001 0.000 0.237 227 G HA3 -0.182 3.779 3.960 0.001 0.000 0.237 227 G C 0.141 175.101 174.900 0.100 0.000 1.312 227 G CA 0.117 45.351 45.100 0.224 0.000 0.896 227 G HN 1.091 nan 8.290 nan 0.000 0.574 228 K N 0.238 120.665 120.400 0.045 0.000 2.380 228 K HA 0.496 4.817 4.320 0.001 0.000 0.267 228 K C 0.492 177.077 176.600 -0.025 0.000 0.990 228 K CA 0.228 56.518 56.287 0.005 0.000 0.946 228 K CB 0.613 33.112 32.500 -0.001 0.000 0.937 228 K HN 0.682 nan 8.250 nan 0.000 0.491 229 K N 2.178 122.542 120.400 -0.061 0.000 2.448 229 K HA 0.088 4.409 4.320 0.001 0.000 0.278 229 K C -0.986 175.579 176.600 -0.057 0.000 1.009 229 K CA 0.215 56.449 56.287 -0.088 0.000 0.995 229 K CB 0.230 32.663 32.500 -0.112 0.000 0.917 229 K HN 0.603 nan 8.250 nan 0.000 0.481 230 L N 5.329 126.515 121.223 -0.062 0.000 2.309 230 L HA 0.577 4.918 4.340 0.001 0.000 0.261 230 L C -2.158 174.684 176.870 -0.048 0.000 1.021 230 L CA -2.773 52.041 54.840 -0.042 0.000 0.823 230 L CB 2.072 44.109 42.059 -0.036 0.000 1.366 230 L HN 0.682 nan 8.230 nan 0.000 0.423 231 P HA 0.038 nan 4.420 nan 0.000 0.265 231 P C -0.325 176.954 177.300 -0.036 0.000 1.193 231 P CA 0.016 63.113 63.100 -0.006 0.000 0.765 231 P CB 0.972 32.688 31.700 0.028 0.000 0.823 232 E N 2.344 122.489 120.200 -0.091 0.000 2.070 232 E HA -0.223 4.127 4.350 0.001 0.000 0.197 232 E C 2.088 178.620 176.600 -0.114 0.000 1.004 232 E CA 1.291 57.538 56.400 -0.256 0.000 0.805 232 E CB -0.479 28.794 29.700 -0.710 0.000 0.744 232 E HN 0.391 nan 8.360 nan 0.000 0.451 233 R N 1.003 121.580 120.500 0.129 0.000 2.113 233 R HA -0.240 4.101 4.340 0.001 0.000 0.244 233 R C 1.841 178.185 176.300 0.074 0.000 1.142 233 R CA 1.977 58.245 56.100 0.281 0.000 0.953 233 R CB -0.220 30.242 30.300 0.269 0.000 0.860 233 R HN 0.358 nan 8.270 nan 0.000 0.438 234 E N -0.588 119.627 120.200 0.025 0.000 2.106 234 E HA -0.124 4.226 4.350 0.001 0.000 0.192 234 E C 1.967 178.543 176.600 -0.039 0.000 0.984 234 E CA 0.984 57.377 56.400 -0.011 0.000 0.806 234 E CB -0.082 29.612 29.700 -0.010 0.000 0.750 234 E HN 0.441 nan 8.360 nan 0.000 0.458 235 A N 1.459 124.244 122.820 -0.058 0.000 1.873 235 A HA -0.150 4.171 4.320 0.001 0.000 0.215 235 A C 2.221 179.761 177.584 -0.073 0.000 1.186 235 A CA 0.974 52.964 52.037 -0.079 0.000 0.616 235 A CB -0.686 18.252 19.000 -0.103 0.000 0.823 235 A HN 0.117 nan 8.150 nan 0.000 0.442 236 L N -0.717 120.469 121.223 -0.063 0.000 2.042 236 L HA -0.211 4.129 4.340 0.001 0.000 0.210 236 L C 2.753 179.643 176.870 0.033 0.000 1.076 236 L CA 1.598 56.428 54.840 -0.016 0.000 0.749 236 L CB -0.579 41.479 42.059 -0.001 0.000 0.893 236 L HN 0.435 nan 8.230 nan 0.000 0.432 237 E N 0.271 120.475 120.200 0.007 0.000 2.077 237 E HA -0.280 4.071 4.350 0.001 0.000 0.193 237 E C 2.169 178.759 176.600 -0.017 0.000 0.989 237 E CA 1.744 58.152 56.400 0.014 0.000 0.800 237 E CB -0.145 29.537 29.700 -0.030 0.000 0.746 237 E HN 0.484 nan 8.360 nan 0.000 0.452 238 M N -0.023 119.499 119.600 -0.130 0.000 2.080 238 M HA -0.212 4.268 4.480 0.001 0.000 0.260 238 M C 2.493 178.599 176.300 -0.323 0.000 1.068 238 M CA 1.789 56.884 55.300 -0.341 0.000 1.109 238 M CB -0.385 32.042 32.600 -0.289 0.000 1.342 238 M HN 0.123 nan 8.290 nan 0.000 0.405 239 C N -0.055 119.163 119.300 -0.138 0.000 2.393 239 C HA -0.223 4.237 4.460 0.001 0.000 0.276 239 C C 2.319 177.288 174.990 -0.034 0.000 1.215 239 C CA 1.357 60.328 59.018 -0.078 0.000 1.743 239 C CB -1.630 26.104 27.740 -0.009 0.000 2.044 239 C HN 0.926 nan 8.230 nan 0.000 0.464 240 W N 1.003 122.235 121.300 -0.114 0.000 2.338 240 W HA -0.189 4.471 4.660 0.001 0.000 0.304 240 W C 2.552 179.029 176.519 -0.070 0.000 1.212 240 W CA 1.611 58.918 57.345 -0.063 0.000 1.264 240 W CB -0.314 29.121 29.460 -0.042 0.000 1.142 240 W HN 0.330 nan 8.180 nan 0.000 0.512 241 Q N 0.082 119.979 119.800 0.161 0.000 2.050 241 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 241 Q C 2.390 178.344 176.000 -0.077 0.000 0.980 241 Q CA 1.909 57.745 55.803 0.054 0.000 0.840 241 Q CB -1.365 27.331 28.738 -0.069 0.000 0.898 241 Q HN 0.436 nan 8.270 nan 0.000 0.424 242 A N 1.364 124.050 122.820 -0.224 0.000 1.883 242 A HA -0.178 4.142 4.320 0.001 0.000 0.217 242 A C 2.095 179.705 177.584 0.043 0.000 1.186 242 A CA 1.365 53.350 52.037 -0.087 0.000 0.624 242 A CB -0.548 18.347 19.000 -0.175 0.000 0.822 242 A HN 0.254 nan 8.150 nan 0.000 0.444 243 I N 0.374 120.885 120.570 -0.098 0.000 2.142 243 I HA -0.219 3.952 4.170 0.001 0.000 0.240 243 I C 2.193 178.186 176.117 -0.206 0.000 1.078 243 I CA 2.157 63.379 61.300 -0.131 0.000 1.343 243 I CB -1.639 36.238 38.000 -0.205 0.000 1.046 243 I HN 0.417 nan 8.210 nan 0.000 0.405 244 D N 0.766 120.906 120.400 -0.433 0.000 2.190 244 D HA -0.232 4.409 4.640 0.001 0.000 0.200 244 D C 1.857 178.069 176.300 -0.146 0.000 0.992 244 D CA 1.296 55.011 54.000 -0.475 0.000 0.854 244 D CB 0.030 40.300 40.800 -0.883 0.000 0.936 244 D HN 0.414 nan 8.370 nan 0.000 0.462 245 Q N -1.499 118.309 119.800 0.014 0.000 2.246 245 Q HA 0.318 4.658 4.340 0.001 0.000 0.202 245 Q C 0.837 176.930 176.000 0.155 0.000 0.883 245 Q CA 0.352 56.251 55.803 0.161 0.000 0.952 245 Q CB 0.962 29.931 28.738 0.384 0.000 1.078 245 Q HN 0.362 nan 8.270 nan 0.000 0.493 246 G N 0.245 109.094 108.800 0.082 0.000 2.163 246 G HA2 -0.226 3.734 3.960 0.001 0.000 0.213 246 G HA3 -0.226 3.734 3.960 0.001 0.000 0.213 246 G C 0.226 175.158 174.900 0.054 0.000 0.991 246 G CA -0.201 44.915 45.100 0.027 0.000 0.653 246 G HN 0.483 nan 8.290 nan 0.000 0.518 247 A N 0.188 123.112 122.820 0.173 0.000 2.425 247 A HA 0.703 5.023 4.320 0.001 0.000 0.242 247 A C 1.427 179.067 177.584 0.094 0.000 1.077 247 A CA 1.154 53.302 52.037 0.185 0.000 0.781 247 A CB 0.502 19.684 19.000 0.304 0.000 1.020 247 A HN 0.980 nan 8.150 nan 0.000 0.494 248 S N 0.037 115.804 115.700 0.112 0.000 2.511 248 S HA 0.439 4.909 4.470 0.001 0.000 0.214 248 S C 0.723 175.465 174.600 0.237 0.000 0.997 248 S CA 0.402 58.686 58.200 0.140 0.000 0.908 248 S CB 0.221 63.474 63.200 0.089 0.000 0.803 248 S HN 1.442 nan 8.310 nan 0.000 0.504 249 G N 0.878 109.787 108.800 0.181 0.000 2.576 249 G HA2 0.530 4.491 3.960 0.001 0.000 0.290 249 G HA3 0.530 4.491 3.960 0.001 0.000 0.290 249 G C -1.629 173.317 174.900 0.077 0.000 1.442 249 G CA -0.318 44.850 45.100 0.114 0.000 0.792 249 G HN 0.511 nan 8.290 nan 0.000 0.491 250 V N -1.775 118.166 119.914 0.046 0.000 2.789 250 V HA 0.850 4.970 4.120 0.001 0.000 0.311 250 V C -1.666 174.448 176.094 0.032 0.000 1.073 250 V CA -0.964 61.357 62.300 0.034 0.000 0.921 250 V CB 2.148 33.982 31.823 0.018 0.000 1.009 250 V HN 0.794 nan 8.190 nan 0.000 0.426 251 D N 5.162 125.585 120.400 0.039 0.000 2.453 251 D HA 0.446 5.086 4.640 0.001 0.000 0.238 251 D C -0.468 175.890 176.300 0.097 0.000 1.088 251 D CA -0.476 53.565 54.000 0.069 0.000 0.854 251 D CB 1.437 42.276 40.800 0.065 0.000 1.076 251 D HN 0.557 nan 8.370 nan 0.000 0.533 252 M N 3.671 123.332 119.600 0.101 0.000 2.069 252 M HA 0.341 4.821 4.480 0.001 0.000 0.349 252 M C 1.087 177.495 176.300 0.179 0.000 1.194 252 M CA -0.459 54.895 55.300 0.091 0.000 1.081 252 M CB 0.853 33.468 32.600 0.025 0.000 1.500 252 M HN 0.549 nan 8.290 nan 0.000 0.438 253 G N 3.005 111.955 108.800 0.249 0.000 2.632 253 G HA2 -0.034 3.926 3.960 0.001 0.000 0.220 253 G HA3 -0.034 3.926 3.960 0.001 0.000 0.220 253 G C 1.398 176.192 174.900 -0.178 0.000 1.439 253 G CA 0.118 45.583 45.100 0.609 0.000 0.934 253 G HN 0.528 nan 8.290 nan 0.000 0.536 254 R N 0.668 120.862 120.500 -0.509 0.000 2.103 254 R HA -0.029 4.311 4.340 0.001 0.000 0.242 254 R C 2.271 178.110 176.300 -0.768 0.000 1.142 254 R CA 1.293 56.727 56.100 -1.110 0.000 0.960 254 R CB -0.400 29.655 30.300 -0.409 0.000 0.858 254 R HN 0.276 nan 8.270 nan 0.000 0.439 255 N N -0.014 118.467 118.700 -0.364 0.000 2.585 255 N HA -0.102 4.638 4.740 0.001 0.000 0.188 255 N C 1.092 176.466 175.510 -0.226 0.000 1.102 255 N CA 1.002 53.910 53.050 -0.238 0.000 0.920 255 N CB 0.205 38.613 38.487 -0.133 0.000 0.963 255 N HN 0.326 nan 8.380 nan 0.000 0.447 256 I N -0.889 119.520 120.570 -0.268 0.000 3.393 256 I HA -0.047 4.124 4.170 0.001 0.000 0.250 256 I C 1.615 177.672 176.117 -0.100 0.000 1.122 256 I CA 0.213 61.447 61.300 -0.110 0.000 1.484 256 I CB -0.541 37.496 38.000 0.063 0.000 1.468 256 I HN -0.093 nan 8.210 nan 0.000 0.461 257 F N 1.226 121.180 119.950 0.007 0.000 2.333 257 F HA -0.067 4.461 4.527 0.001 0.000 0.300 257 F C 2.263 178.046 175.800 -0.028 0.000 1.083 257 F CA 0.803 58.795 58.000 -0.014 0.000 1.395 257 F CB -0.992 38.008 39.000 -0.000 0.000 1.056 257 F HN 0.059 nan 8.300 nan 0.000 0.529 258 Q N 0.491 120.088 119.800 -0.339 0.000 2.354 258 Q HA 0.056 4.396 4.340 0.001 0.000 0.203 258 Q C 1.017 176.943 176.000 -0.123 0.000 0.933 258 Q CA 0.187 55.869 55.803 -0.202 0.000 0.901 258 Q CB 0.140 28.704 28.738 -0.290 0.000 1.007 258 Q HN 0.376 nan 8.270 nan 0.000 0.495 259 S N 0.843 116.472 115.700 -0.119 0.000 2.568 259 S HA -0.061 4.409 4.470 0.001 0.000 0.282 259 S C 0.556 175.141 174.600 -0.024 0.000 1.338 259 S CA -0.439 57.734 58.200 -0.046 0.000 1.045 259 S CB 0.526 63.709 63.200 -0.029 0.000 0.873 259 S HN 0.179 nan 8.310 nan 0.000 0.516 260 D N 1.431 121.827 120.400 -0.007 0.000 2.264 260 D HA -0.045 4.595 4.640 0.001 0.000 0.208 260 D C 0.204 176.287 176.300 -0.361 0.000 0.966 260 D CA 1.222 55.118 54.000 -0.173 0.000 0.864 260 D CB -0.062 40.617 40.800 -0.201 0.000 0.933 260 D HN 0.628 nan 8.370 nan 0.000 0.499 261 H N -0.725 118.372 119.070 0.045 0.000 2.348 261 H HA 0.188 4.745 4.556 0.001 0.000 0.232 261 H C -1.740 173.622 175.328 0.057 0.000 1.419 261 H CA -1.375 54.698 56.048 0.041 0.000 1.416 261 H CB 1.625 31.405 29.762 0.030 0.000 1.510 261 H HN -0.020 nan 8.280 nan 0.000 0.507 262 P HA -0.169 nan 4.420 nan 0.000 0.213 262 P C 1.898 179.197 177.300 -0.003 0.000 1.170 262 P CA 0.722 63.838 63.100 0.027 0.000 0.898 262 P CB 0.479 32.181 31.700 0.003 0.000 0.787 263 V N 0.142 120.020 119.914 -0.060 0.000 2.332 263 V HA -0.276 3.844 4.120 0.001 0.000 0.248 263 V C 2.480 178.492 176.094 -0.137 0.000 1.055 263 V CA 2.234 64.409 62.300 -0.209 0.000 1.038 263 V CB -1.782 29.857 31.823 -0.307 0.000 0.651 263 V HN 0.099 nan 8.190 nan 0.000 0.450 264 A N -0.530 122.283 122.820 -0.011 0.000 1.908 264 A HA -0.313 4.008 4.320 0.001 0.000 0.218 264 A C 2.171 179.838 177.584 0.138 0.000 1.181 264 A CA 2.533 54.608 52.037 0.063 0.000 0.627 264 A CB -0.592 18.454 19.000 0.076 0.000 0.818 264 A HN 0.464 nan 8.150 nan 0.000 0.445 265 M N -0.232 119.441 119.600 0.122 0.000 2.080 265 M HA -0.128 4.352 4.480 0.001 0.000 0.260 265 M C 2.112 178.383 176.300 -0.048 0.000 1.068 265 M CA 1.883 57.150 55.300 -0.056 0.000 1.109 265 M CB -0.708 31.821 32.600 -0.119 0.000 1.342 265 M HN 0.460 nan 8.290 nan 0.000 0.405 266 M N -0.332 119.250 119.600 -0.031 0.000 2.117 266 M HA -0.245 4.235 4.480 0.001 0.000 0.262 266 M C 1.864 178.157 176.300 -0.012 0.000 1.065 266 M CA 1.698 56.987 55.300 -0.017 0.000 1.114 266 M CB -0.682 31.916 32.600 -0.002 0.000 1.361 266 M HN 0.232 nan 8.290 nan 0.000 0.408 267 K N 0.574 120.963 120.400 -0.017 0.000 2.147 267 K HA -0.037 4.283 4.320 0.001 0.000 0.205 267 K C 2.124 178.745 176.600 0.035 0.000 1.049 267 K CA 1.377 57.673 56.287 0.015 0.000 0.936 267 K CB -0.427 32.079 32.500 0.010 0.000 0.722 267 K HN 0.287 nan 8.250 nan 0.000 0.446 268 A N 1.754 124.590 122.820 0.025 0.000 1.858 268 A HA -0.127 4.193 4.320 0.001 0.000 0.216 268 A C 2.518 180.116 177.584 0.024 0.000 1.190 268 A CA 1.604 53.657 52.037 0.026 0.000 0.617 268 A CB -0.806 18.172 19.000 -0.036 0.000 0.827 268 A HN 0.074 nan 8.150 nan 0.000 0.443 269 V N 0.509 120.419 119.914 -0.007 0.000 2.343 269 V HA -0.311 3.809 4.120 0.001 0.000 0.247 269 V C 2.655 178.745 176.094 -0.006 0.000 1.051 269 V CA 2.090 64.388 62.300 -0.004 0.000 1.036 269 V CB -1.072 30.741 31.823 -0.016 0.000 0.654 269 V HN 0.618 nan 8.190 nan 0.000 0.451 270 Q N 0.255 120.035 119.800 -0.033 0.000 2.112 270 Q HA -0.244 4.097 4.340 0.001 0.000 0.206 270 Q C 2.460 178.432 176.000 -0.047 0.000 0.987 270 Q CA 2.006 57.736 55.803 -0.121 0.000 0.858 270 Q CB -0.525 28.154 28.738 -0.098 0.000 0.905 270 Q HN 0.678 nan 8.270 nan 0.000 0.420 271 A N 0.811 123.682 122.820 0.086 0.000 1.858 271 A HA -0.126 4.195 4.320 0.001 0.000 0.216 271 A C 2.458 180.136 177.584 0.158 0.000 1.190 271 A CA 1.469 53.621 52.037 0.192 0.000 0.617 271 A CB -0.838 18.266 19.000 0.174 0.000 0.827 271 A HN 0.194 nan 8.150 nan 0.000 0.443 272 V N -0.330 119.663 119.914 0.131 0.000 2.287 272 V HA -0.254 3.866 4.120 0.001 0.000 0.248 272 V C 2.589 178.727 176.094 0.073 0.000 1.053 272 V CA 2.155 64.544 62.300 0.148 0.000 1.027 272 V CB -0.809 31.106 31.823 0.154 0.000 0.646 272 V HN 0.380 nan 8.190 nan 0.000 0.447 273 V N -0.568 119.382 119.914 0.060 0.000 2.229 273 V HA -0.246 3.874 4.120 0.001 0.000 0.243 273 V C 2.244 178.394 176.094 0.093 0.000 1.042 273 V CA 2.269 64.617 62.300 0.080 0.000 1.000 273 V CB -0.852 31.067 31.823 0.160 0.000 0.637 273 V HN 0.612 nan 8.190 nan 0.000 0.446 274 H N -1.260 117.692 119.070 -0.197 0.000 2.372 274 H HA -0.015 4.542 4.556 0.001 0.000 0.301 274 H C 2.044 177.205 175.328 -0.277 0.000 1.065 274 H CA 1.364 57.220 56.048 -0.321 0.000 1.364 274 H CB 0.206 29.612 29.762 -0.594 0.000 1.406 274 H HN 0.498 nan 8.280 nan 0.000 0.521 275 H N -0.509 118.662 119.070 0.168 0.000 2.575 275 H HA 0.088 4.645 4.556 0.001 0.000 0.267 275 H C 0.732 176.115 175.328 0.091 0.000 0.966 275 H CA -0.033 56.080 56.048 0.109 0.000 1.165 275 H CB 0.570 30.392 29.762 0.099 0.000 1.433 275 H HN 0.356 nan 8.280 nan 0.000 0.544 276 N N 0.570 119.373 118.700 0.171 0.000 2.984 276 N HA -0.160 4.580 4.740 0.001 0.000 0.227 276 N C -0.250 175.396 175.510 0.227 0.000 0.903 276 N CA 0.471 53.610 53.050 0.150 0.000 0.995 276 N CB -0.586 37.976 38.487 0.125 0.000 1.065 276 N HN 0.370 nan 8.380 nan 0.000 0.585 277 E N 1.281 121.620 120.200 0.232 0.000 2.467 277 E HA -0.014 4.337 4.350 0.001 0.000 0.264 277 E C 0.880 177.676 176.600 0.326 0.000 1.020 277 E CA 0.592 57.127 56.400 0.225 0.000 0.945 277 E CB 0.520 30.328 29.700 0.179 0.000 0.942 277 E HN 0.351 nan 8.360 nan 0.000 0.449 278 T N -0.309 114.377 114.554 0.219 0.000 2.868 278 T HA 0.298 4.648 4.350 0.001 0.000 0.292 278 T C 1.340 176.007 174.700 -0.054 0.000 1.028 278 T CA -0.007 62.124 62.100 0.050 0.000 1.059 278 T CB 1.199 70.020 68.868 -0.078 0.000 0.991 278 T HN 0.411 nan 8.240 nan 0.000 0.531 279 A N 2.681 125.286 122.820 -0.359 0.000 1.903 279 A HA -0.143 4.177 4.320 0.001 0.000 0.219 279 A C 2.025 179.594 177.584 -0.025 0.000 1.191 279 A CA 2.351 54.309 52.037 -0.131 0.000 0.638 279 A CB -1.209 17.652 19.000 -0.233 0.000 0.823 279 A HN 0.944 nan 8.150 nan 0.000 0.451 280 D N -0.745 119.603 120.400 -0.086 0.000 2.084 280 D HA -0.128 4.513 4.640 0.001 0.000 0.194 280 D C 2.221 178.553 176.300 0.053 0.000 0.990 280 D CA 1.320 55.304 54.000 -0.028 0.000 0.826 280 D CB -0.418 40.331 40.800 -0.085 0.000 0.971 280 D HN 0.436 nan 8.370 nan 0.000 0.453 281 R N 0.680 121.202 120.500 0.036 0.000 2.096 281 R HA -0.127 4.214 4.340 0.001 0.000 0.240 281 R C 2.301 178.669 176.300 0.113 0.000 1.139 281 R CA 1.341 57.482 56.100 0.068 0.000 0.952 281 R CB -0.509 29.828 30.300 0.061 0.000 0.854 281 R HN 0.145 nan 8.270 nan 0.000 0.436 282 A N 0.927 123.818 122.820 0.120 0.000 1.869 282 A HA -0.285 4.035 4.320 0.001 0.000 0.218 282 A C 2.062 179.746 177.584 0.165 0.000 1.203 282 A CA 1.777 53.892 52.037 0.131 0.000 0.638 282 A CB -1.182 17.895 19.000 0.128 0.000 0.831 282 A HN 0.554 nan 8.150 nan 0.000 0.450 283 Y N 0.652 120.986 120.300 0.057 0.000 2.151 283 Y HA -0.283 4.267 4.550 0.001 0.000 0.284 283 Y C 2.377 178.366 175.900 0.148 0.000 1.166 283 Y CA 2.314 60.479 58.100 0.108 0.000 1.163 283 Y CB -0.165 38.329 38.460 0.057 0.000 0.974 283 Y HN 0.514 nan 8.280 nan 0.000 0.511 284 E N 0.182 120.645 120.200 0.438 0.000 2.051 284 E HA -0.226 4.125 4.350 0.001 0.000 0.192 284 E C 2.246 178.928 176.600 0.136 0.000 0.991 284 E CA 1.416 57.985 56.400 0.282 0.000 0.799 284 E CB -0.383 29.401 29.700 0.140 0.000 0.748 284 E HN 0.522 nan 8.360 nan 0.000 0.449 285 L N 0.762 122.047 121.223 0.103 0.000 2.265 285 L HA -0.145 4.196 4.340 0.001 0.000 0.215 285 L C 2.169 179.056 176.870 0.028 0.000 1.117 285 L CA 1.639 56.509 54.840 0.049 0.000 0.782 285 L CB -1.357 40.733 42.059 0.052 0.000 0.914 285 L HN 0.146 nan 8.230 nan 0.000 0.441 286 Y N 1.479 121.719 120.300 -0.101 0.000 2.053 286 Y HA -0.265 4.286 4.550 0.001 0.000 0.277 286 Y C 2.495 178.260 175.900 -0.227 0.000 1.159 286 Y CA 2.260 60.224 58.100 -0.227 0.000 1.125 286 Y CB -0.860 37.312 38.460 -0.481 0.000 0.969 286 Y HN 0.165 nan 8.280 nan 0.000 0.492 287 L N -0.233 120.698 121.223 -0.486 0.000 2.046 287 L HA -0.224 4.116 4.340 0.001 0.000 0.208 287 L C 2.965 179.660 176.870 -0.292 0.000 1.077 287 L CA 1.781 56.333 54.840 -0.481 0.000 0.747 287 L CB -0.936 41.061 42.059 -0.103 0.000 0.896 287 L HN 0.402 nan 8.230 nan 0.000 0.432 288 S N -0.211 115.401 115.700 -0.146 0.000 2.368 288 S HA -0.258 4.213 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 1.826 59.968 58.200 -0.096 0.000 1.062 288 S CB -0.231 62.945 63.200 -0.039 0.000 0.931 288 S HN 0.427 nan 8.310 nan 0.000 0.440 289 E N 1.249 121.367 120.200 -0.136 0.000 2.427 289 E HA 0.108 4.458 4.350 0.001 0.000 0.196 289 E C 0.858 177.377 176.600 -0.134 0.000 1.028 289 E CA 0.296 56.633 56.400 -0.106 0.000 0.864 289 E CB -0.155 29.507 29.700 -0.064 0.000 0.813 289 E HN 0.628 nan 8.360 nan 0.000 0.514 290 K N 0.000 120.246 120.400 -0.257 0.000 2.780 290 K HA 0.000 4.320 4.320 0.001 0.000 0.191 290 K CA 0.000 56.141 56.287 -0.243 0.000 0.838 290 K CB 0.000 32.146 32.500 -0.590 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543