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 3glc_1_I 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 XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 -0.000 0.000 0.244 10 G C 0.000 174.907 174.900 0.012 0.000 0.946 10 G CA 0.000 45.113 45.100 0.022 0.000 0.502 11 K N 0.530 120.952 120.400 0.036 0.000 2.207 11 K HA 0.528 4.848 4.320 -0.000 0.000 0.255 11 K C -1.667 174.931 176.600 -0.003 0.000 0.941 11 K CA -0.902 55.372 56.287 -0.022 0.000 0.825 11 K CB 2.378 34.877 32.500 -0.003 0.000 1.119 11 K HN 0.062 nan 8.250 nan 0.000 0.430 12 D N 2.141 122.459 120.400 -0.137 0.000 2.454 12 D HA 0.222 4.862 4.640 -0.000 0.000 0.247 12 D C -0.438 175.777 176.300 -0.142 0.000 1.129 12 D CA -0.465 53.502 54.000 -0.054 0.000 0.877 12 D CB 0.361 41.142 40.800 -0.030 0.000 1.082 12 D HN 0.349 nan 8.370 nan 0.000 0.537 13 F N 2.217 122.168 119.950 0.002 0.000 2.789 13 F HA 0.200 4.727 4.527 0.000 0.000 0.300 13 F C 1.146 176.948 175.800 0.003 0.000 1.132 13 F CA -0.261 57.740 58.000 0.002 0.000 1.404 13 F CB 0.124 39.125 39.000 0.002 0.000 1.114 13 F HN 0.211 nan 8.300 nan 0.000 0.584 14 R N 0.238 120.828 120.500 0.149 0.000 3.264 14 R HA -0.194 4.146 4.340 -0.000 0.000 0.251 14 R C 1.099 177.454 176.300 0.091 0.000 0.971 14 R CA 0.769 56.922 56.100 0.088 0.000 0.658 14 R CB -2.783 27.548 30.300 0.051 0.000 1.095 14 R HN 0.449 nan 8.270 nan 0.000 0.443 15 T N -2.477 112.137 114.554 0.099 0.000 3.051 15 T HA -0.122 4.227 4.350 -0.000 0.000 0.269 15 T C 1.254 175.979 174.700 0.041 0.000 1.127 15 T CA 1.241 63.381 62.100 0.066 0.000 1.107 15 T CB -0.061 68.832 68.868 0.041 0.000 0.898 15 T HN 0.489 nan 8.240 nan 0.000 0.517 16 D N 0.178 120.602 120.400 0.040 0.000 2.349 16 D HA 0.001 4.640 4.640 -0.000 0.000 0.215 16 D C 0.861 177.177 176.300 0.027 0.000 1.016 16 D CA 0.115 54.132 54.000 0.028 0.000 0.870 16 D CB -0.194 40.621 40.800 0.025 0.000 0.917 16 D HN 0.569 nan 8.370 nan 0.000 0.524 17 Q N 1.073 120.893 119.800 0.033 0.000 2.394 17 Q HA 0.371 4.711 4.340 -0.000 0.000 0.261 17 Q C -2.726 173.293 176.000 0.032 0.000 1.023 17 Q CA -1.845 53.975 55.803 0.029 0.000 0.720 17 Q CB 1.903 30.657 28.738 0.028 0.000 1.241 17 Q HN -0.087 nan 8.270 nan 0.000 0.483 18 P HA 0.024 nan 4.420 nan 0.000 0.275 18 P C -0.957 176.361 177.300 0.030 0.000 1.227 18 P CA -0.349 62.769 63.100 0.029 0.000 0.781 18 P CB 0.703 32.417 31.700 0.023 0.000 0.906 19 Q N 2.002 121.822 119.800 0.033 0.000 2.349 19 Q HA 0.053 4.393 4.340 -0.000 0.000 0.287 19 Q C -0.489 175.529 176.000 0.030 0.000 1.044 19 Q CA 0.462 56.285 55.803 0.033 0.000 0.918 19 Q CB 0.392 29.151 28.738 0.035 0.000 1.242 19 Q HN 0.301 nan 8.270 nan 0.000 0.405 20 K N 3.265 123.684 120.400 0.032 0.000 2.482 20 K HA 0.297 4.617 4.320 -0.000 0.000 0.251 20 K C -1.278 175.344 176.600 0.037 0.000 0.936 20 K CA -0.840 55.466 56.287 0.031 0.000 0.791 20 K CB 1.081 33.598 32.500 0.028 0.000 1.213 20 K HN 0.663 nan 8.250 nan 0.000 0.428 21 N N 3.060 121.783 118.700 0.039 0.000 2.492 21 N HA 0.141 4.881 4.740 -0.000 0.000 0.260 21 N C -0.338 175.203 175.510 0.052 0.000 1.215 21 N CA 0.163 53.242 53.050 0.048 0.000 0.923 21 N CB 0.507 39.023 38.487 0.048 0.000 1.092 21 N HN 0.459 nan 8.380 nan 0.000 0.448 22 I N 3.302 123.911 120.570 0.065 0.000 2.312 22 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 22 I C -1.626 174.541 176.117 0.084 0.000 1.031 22 I CA -1.677 59.664 61.300 0.067 0.000 1.293 22 I CB 0.639 38.683 38.000 0.073 0.000 1.403 22 I HN 0.298 nan 8.210 nan 0.000 0.484 23 P HA 0.113 nan 4.420 nan 0.000 0.271 23 P C -0.923 176.449 177.300 0.120 0.000 1.218 23 P CA -0.219 62.929 63.100 0.081 0.000 0.780 23 P CB 0.434 32.157 31.700 0.038 0.000 0.901 24 F N 1.789 121.722 119.950 -0.028 0.000 2.385 24 F HA 0.271 4.798 4.527 -0.001 0.000 0.360 24 F C 1.359 177.130 175.800 -0.049 0.000 1.122 24 F CA -0.238 57.734 58.000 -0.046 0.000 1.090 24 F CB 1.065 40.027 39.000 -0.063 0.000 1.150 24 F HN 0.365 nan 8.300 nan 0.000 0.472 25 T N 3.011 117.289 114.554 -0.459 0.000 3.037 25 T HA 0.098 4.448 4.350 -0.000 0.000 0.251 25 T C 0.701 175.174 174.700 -0.380 0.000 1.079 25 T CA -0.140 61.772 62.100 -0.313 0.000 1.067 25 T CB -0.235 68.501 68.868 -0.221 0.000 0.948 25 T HN 0.377 nan 8.240 nan 0.000 0.496 26 L N 3.174 123.998 121.223 -0.665 0.000 2.628 26 L HA 0.166 4.505 4.340 -0.000 0.000 0.274 26 L C 0.579 177.286 176.870 -0.270 0.000 1.209 26 L CA -0.090 54.465 54.840 -0.475 0.000 0.930 26 L CB -0.228 41.523 42.059 -0.513 0.000 1.183 26 L HN 0.242 nan 8.230 nan 0.000 0.492 27 K N 5.125 125.373 120.400 -0.253 0.000 2.477 27 K HA 0.077 4.397 4.320 -0.000 0.000 0.275 27 K C 1.101 177.621 176.600 -0.133 0.000 1.054 27 K CA 0.964 57.144 56.287 -0.178 0.000 1.135 27 K CB -0.318 32.070 32.500 -0.186 0.000 0.854 27 K HN 1.028 nan 8.250 nan 0.000 0.484 28 G N 3.021 111.773 108.800 -0.080 0.000 2.168 28 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 28 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 28 G C 0.377 175.270 174.900 -0.012 0.000 0.977 28 G CA 0.247 45.317 45.100 -0.049 0.000 0.659 28 G HN 0.677 nan 8.290 nan 0.000 0.533 29 C N 0.759 120.078 119.300 0.032 0.000 2.742 29 C HA 0.598 5.058 4.460 -0.000 0.000 0.283 29 C C 2.251 177.364 174.990 0.205 0.000 1.451 29 C CA 0.110 59.197 59.018 0.115 0.000 1.785 29 C CB -0.303 27.555 27.740 0.197 0.000 2.664 29 C HN 0.743 nan 8.230 nan 0.000 0.544 30 G N 0.390 109.274 108.800 0.140 0.000 2.813 30 G HA2 0.308 4.267 3.960 -0.000 0.000 0.209 30 G HA3 0.308 4.267 3.960 -0.000 0.000 0.209 30 G C 0.890 175.828 174.900 0.065 0.000 1.150 30 G CA 0.925 46.116 45.100 0.152 0.000 0.785 30 G HN 0.618 nan 8.290 nan 0.000 0.535 31 A N 0.369 123.206 122.820 0.028 0.000 2.812 31 A HA 0.701 5.021 4.320 -0.000 0.000 0.294 31 A C -0.107 177.466 177.584 -0.019 0.000 1.014 31 A CA -0.407 51.631 52.037 0.002 0.000 1.024 31 A CB 0.027 19.030 19.000 0.005 0.000 1.162 31 A HN 0.191 nan 8.150 nan 0.000 0.511 32 L N -0.417 120.774 121.223 -0.052 0.000 2.330 32 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 32 L C -0.032 176.787 176.870 -0.086 0.000 1.013 32 L CA -1.093 53.706 54.840 -0.068 0.000 0.816 32 L CB 1.596 43.603 42.059 -0.087 0.000 1.287 32 L HN 0.356 nan 8.230 nan 0.000 0.435 33 D N -0.013 120.362 120.400 -0.042 0.000 2.400 33 D HA -0.102 4.538 4.640 -0.000 0.000 0.238 33 D C 0.674 176.974 176.300 -0.001 0.000 1.157 33 D CA 0.297 54.300 54.000 0.004 0.000 0.889 33 D CB 0.829 41.649 40.800 0.033 0.000 1.199 33 D HN 0.424 nan 8.370 nan 0.000 0.436 34 W N 2.655 123.884 121.300 -0.119 0.000 2.290 34 W HA -0.216 4.444 4.660 -0.001 0.000 0.323 34 W C 2.156 178.601 176.519 -0.123 0.000 1.260 34 W CA 2.096 59.361 57.345 -0.135 0.000 1.266 34 W CB -0.509 28.898 29.460 -0.089 0.000 1.149 34 W HN 0.581 nan 8.180 nan 0.000 0.482 35 G N -0.177 108.848 108.800 0.375 0.000 2.422 35 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 35 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 35 G C 1.420 176.316 174.900 -0.006 0.000 1.146 35 G CA 1.066 46.319 45.100 0.256 0.000 0.769 35 G HN 0.401 nan 8.290 nan 0.000 0.547 36 M N -0.144 119.427 119.600 -0.048 0.000 2.156 36 M HA -0.007 4.473 4.480 -0.000 0.000 0.264 36 M C 2.711 178.914 176.300 -0.162 0.000 1.067 36 M CA 1.263 56.518 55.300 -0.076 0.000 1.131 36 M CB -0.053 32.514 32.600 -0.054 0.000 1.368 36 M HN 0.226 nan 8.290 nan 0.000 0.416 37 Q N -1.023 118.575 119.800 -0.337 0.000 2.170 37 Q HA -0.177 4.163 4.340 -0.000 0.000 0.203 37 Q C 2.122 177.840 176.000 -0.470 0.000 0.976 37 Q CA 1.781 57.231 55.803 -0.589 0.000 0.858 37 Q CB -0.190 27.833 28.738 -1.190 0.000 0.907 37 Q HN 0.555 nan 8.270 nan 0.000 0.433 38 S N 0.343 115.719 115.700 -0.539 0.000 2.377 38 S HA -0.067 4.403 4.470 -0.000 0.000 0.223 38 S C 1.830 176.321 174.600 -0.183 0.000 1.030 38 S CA 0.572 58.465 58.200 -0.511 0.000 0.970 38 S CB 0.097 62.853 63.200 -0.740 0.000 0.830 38 S HN 0.258 nan 8.310 nan 0.000 0.473 39 R N 0.312 120.747 120.500 -0.109 0.000 2.081 39 R HA 0.052 4.392 4.340 -0.000 0.000 0.235 39 R C 2.291 178.595 176.300 0.008 0.000 1.131 39 R CA 1.499 57.579 56.100 -0.034 0.000 0.960 39 R CB -0.508 29.782 30.300 -0.017 0.000 0.856 39 R HN 0.415 nan 8.270 nan 0.000 0.436 40 L N 0.140 121.393 121.223 0.050 0.000 2.141 40 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 40 L C 2.118 179.137 176.870 0.248 0.000 1.094 40 L CA 0.994 55.952 54.840 0.197 0.000 0.763 40 L CB -0.186 42.028 42.059 0.258 0.000 0.908 40 L HN 0.112 nan 8.230 nan 0.000 0.437 41 S N -0.679 115.124 115.700 0.172 0.000 2.481 41 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 41 S C 1.952 176.589 174.600 0.061 0.000 0.996 41 S CA 0.688 58.975 58.200 0.145 0.000 0.942 41 S CB -0.132 63.135 63.200 0.110 0.000 0.768 41 S HN 0.370 nan 8.310 nan 0.000 0.520 42 R N 0.362 120.875 120.500 0.021 0.000 2.119 42 R HA 0.189 4.529 4.340 -0.000 0.000 0.222 42 R C 1.865 178.137 176.300 -0.047 0.000 1.088 42 R CA 0.741 56.835 56.100 -0.010 0.000 0.984 42 R CB -0.222 30.067 30.300 -0.019 0.000 0.884 42 R HN 0.410 nan 8.270 nan 0.000 0.447 43 I N -0.281 120.238 120.570 -0.085 0.000 2.206 43 I HA -0.119 4.051 4.170 -0.000 0.000 0.239 43 I C 0.181 176.067 176.117 -0.385 0.000 1.078 43 I CA 0.886 62.012 61.300 -0.289 0.000 1.367 43 I CB 0.071 37.803 38.000 -0.446 0.000 1.078 43 I HN -0.099 nan 8.210 nan 0.000 0.413 44 F N 2.135 122.097 119.950 0.020 0.000 2.361 44 F HA 0.241 4.768 4.527 0.000 0.000 0.364 44 F C 0.655 176.463 175.800 0.014 0.000 1.120 44 F CA -0.900 57.111 58.000 0.018 0.000 1.102 44 F CB -0.104 38.888 39.000 -0.014 0.000 1.183 44 F HN 0.012 nan 8.300 nan 0.000 0.476 45 N N 5.624 124.425 118.700 0.168 0.000 2.365 45 N HA -0.053 4.687 4.740 -0.000 0.000 0.265 45 N C -1.797 173.753 175.510 0.068 0.000 1.288 45 N CA -0.723 52.376 53.050 0.082 0.000 0.869 45 N CB 1.204 39.705 38.487 0.022 0.000 1.071 45 N HN 0.226 nan 8.380 nan 0.000 0.480 46 P HA -0.109 nan 4.420 nan 0.000 0.218 46 P C 1.062 178.344 177.300 -0.029 0.000 1.149 46 P CA 1.214 64.303 63.100 -0.019 0.000 0.817 46 P CB 0.315 32.014 31.700 -0.002 0.000 0.785 47 K N -0.359 120.039 120.400 -0.004 0.000 2.009 47 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 47 K C 2.066 178.671 176.600 0.009 0.000 1.049 47 K CA 2.367 58.655 56.287 0.001 0.000 0.929 47 K CB -1.830 30.676 32.500 0.009 0.000 0.714 47 K HN 0.325 nan 8.250 nan 0.000 0.440 48 T N -3.191 111.388 114.554 0.042 0.000 3.037 48 T HA 0.198 4.548 4.350 -0.000 0.000 0.252 48 T C 1.394 176.118 174.700 0.039 0.000 1.073 48 T CA 0.828 62.968 62.100 0.067 0.000 1.091 48 T CB 0.176 69.152 68.868 0.179 0.000 0.935 48 T HN 0.385 nan 8.240 nan 0.000 0.488 49 G N 1.332 110.157 108.800 0.041 0.000 2.153 49 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 49 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 49 G C -0.117 174.844 174.900 0.101 0.000 0.994 49 G CA 0.540 45.645 45.100 0.008 0.000 0.698 49 G HN 0.737 nan 8.290 nan 0.000 0.521 50 K N -1.063 119.455 120.400 0.195 0.000 2.395 50 K HA 0.806 5.126 4.320 -0.000 0.000 0.245 50 K C -0.582 176.153 176.600 0.225 0.000 1.017 50 K CA -0.511 55.884 56.287 0.181 0.000 0.852 50 K CB 2.220 34.670 32.500 -0.083 0.000 1.311 50 K HN 0.093 nan 8.250 nan 0.000 0.452 51 T N 0.239 114.828 114.554 0.058 0.000 2.933 51 T HA 0.413 4.763 4.350 -0.000 0.000 0.305 51 T C -1.670 172.980 174.700 -0.084 0.000 1.092 51 T CA -0.617 61.458 62.100 -0.041 0.000 1.008 51 T CB 1.206 69.871 68.868 -0.338 0.000 1.102 51 T HN 0.186 nan 8.240 nan 0.000 0.469 52 V N 5.965 125.881 119.914 0.002 0.000 2.347 52 V HA 0.546 4.666 4.120 -0.000 0.000 0.280 52 V C 0.072 176.183 176.094 0.029 0.000 1.021 52 V CA -0.666 61.641 62.300 0.011 0.000 0.847 52 V CB 1.157 33.023 31.823 0.072 0.000 0.990 52 V HN 0.898 nan 8.190 nan 0.000 0.444 53 M N 5.851 125.461 119.600 0.017 0.000 2.311 53 M HA 0.609 5.089 4.480 -0.000 0.000 0.325 53 M C -1.497 174.869 176.300 0.110 0.000 1.061 53 M CA -0.955 54.365 55.300 0.033 0.000 0.957 53 M CB 1.727 34.313 32.600 -0.023 0.000 1.646 53 M HN 0.584 nan 8.290 nan 0.000 0.434 54 L N 5.432 126.767 121.223 0.187 0.000 2.264 54 L HA 0.689 5.029 4.340 -0.000 0.000 0.287 54 L C -0.838 176.285 176.870 0.422 0.000 1.039 54 L CA 0.078 55.112 54.840 0.323 0.000 0.829 54 L CB 0.763 43.056 42.059 0.390 0.000 1.211 54 L HN 0.757 nan 8.230 nan 0.000 0.427 55 A N 5.311 128.372 122.820 0.401 0.000 2.290 55 A HA 0.667 4.987 4.320 -0.000 0.000 0.310 55 A C -0.550 177.424 177.584 0.649 0.000 1.202 55 A CA -0.421 51.810 52.037 0.325 0.000 0.837 55 A CB -0.015 19.099 19.000 0.190 0.000 1.139 55 A HN 0.816 nan 8.150 nan 0.000 0.509 56 F N 1.009 121.157 119.950 0.330 0.000 2.505 56 F HA 0.288 4.815 4.527 -0.000 0.000 0.383 56 F C 0.124 176.103 175.800 0.299 0.000 1.509 56 F CA -0.868 57.347 58.000 0.357 0.000 1.101 56 F CB 0.406 39.473 39.000 0.112 0.000 1.367 56 F HN 0.409 nan 8.300 nan 0.000 0.523 57 D N -0.979 119.501 120.400 0.133 0.000 2.349 57 D HA -0.061 4.579 4.640 -0.000 0.000 0.214 57 D C 1.197 177.682 176.300 0.308 0.000 1.063 57 D CA 0.140 54.214 54.000 0.123 0.000 0.847 57 D CB -0.742 40.080 40.800 0.037 0.000 0.933 57 D HN 0.572 nan 8.370 nan 0.000 0.513 58 H N 0.998 120.194 119.070 0.210 0.000 2.460 58 H HA -0.063 4.493 4.556 -0.000 0.000 0.297 58 H C 2.132 177.400 175.328 -0.100 0.000 1.103 58 H CA 1.202 57.313 56.048 0.105 0.000 1.292 58 H CB -0.171 29.649 29.762 0.096 0.000 1.376 58 H HN 0.343 nan 8.280 nan 0.000 0.531 59 G N 1.381 110.264 108.800 0.139 0.000 2.501 59 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 59 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 59 G C 1.513 176.439 174.900 0.043 0.000 1.114 59 G CA 0.813 45.936 45.100 0.038 0.000 0.757 59 G HN 0.652 nan 8.290 nan 0.000 0.559 60 Y N 0.556 120.934 120.300 0.129 0.000 2.333 60 Y HA 0.101 4.651 4.550 -0.000 0.000 0.290 60 Y C 1.777 177.830 175.900 0.255 0.000 1.144 60 Y CA 0.931 59.136 58.100 0.176 0.000 1.228 60 Y CB -0.517 38.049 38.460 0.177 0.000 0.985 60 Y HN 0.300 nan 8.280 nan 0.000 0.542 61 F N -1.642 118.069 119.950 -0.399 0.000 2.856 61 F HA 0.453 4.980 4.527 -0.000 0.000 0.338 61 F C 1.084 176.797 175.800 -0.144 0.000 1.100 61 F CA -0.464 57.382 58.000 -0.256 0.000 1.150 61 F CB -0.031 38.740 39.000 -0.382 0.000 1.101 61 F HN -0.044 nan 8.300 nan 0.000 0.548 62 Q N 1.407 120.810 119.800 -0.661 0.000 2.214 62 Q HA 0.398 4.738 4.340 -0.000 0.000 0.229 62 Q C 1.207 177.073 176.000 -0.224 0.000 0.835 62 Q CA 0.175 55.664 55.803 -0.523 0.000 0.953 62 Q CB 1.415 29.753 28.738 -0.666 0.000 1.131 62 Q HN 0.579 nan 8.270 nan 0.000 0.501 63 G N 2.518 111.235 108.800 -0.138 0.000 2.601 63 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.252 63 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.252 63 G C -2.553 172.312 174.900 -0.060 0.000 1.294 63 G CA -0.704 44.358 45.100 -0.063 0.000 0.912 63 G HN 0.134 nan 8.290 nan 0.000 0.574 64 P HA 0.376 nan 4.420 nan 0.000 0.268 64 P C 0.145 177.417 177.300 -0.047 0.000 1.485 64 P CA 0.372 63.450 63.100 -0.037 0.000 1.102 64 P CB 0.800 32.485 31.700 -0.026 0.000 1.501 65 T N 2.315 116.834 114.554 -0.058 0.000 2.882 65 T HA 0.202 4.552 4.350 -0.000 0.000 0.287 65 T C 0.137 174.818 174.700 -0.033 0.000 1.014 65 T CA -0.169 61.901 62.100 -0.050 0.000 1.049 65 T CB 0.071 68.906 68.868 -0.055 0.000 1.001 65 T HN 0.170 nan 8.240 nan 0.000 0.525 66 T N 3.127 117.684 114.554 0.005 0.000 2.831 66 T HA 0.396 4.746 4.350 -0.000 0.000 0.291 66 T C 1.422 176.174 174.700 0.087 0.000 0.981 66 T CA 0.888 63.007 62.100 0.032 0.000 1.174 66 T CB -0.062 68.832 68.868 0.043 0.000 0.929 66 T HN 1.075 nan 8.240 nan 0.000 0.532 67 G N 2.757 111.580 108.800 0.038 0.000 2.254 67 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.225 67 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.225 67 G C 0.582 175.352 174.900 -0.216 0.000 1.003 67 G CA -0.070 45.063 45.100 0.055 0.000 0.622 67 G HN 0.653 nan 8.290 nan 0.000 0.507 68 L N 0.706 121.769 121.223 -0.268 0.000 2.910 68 L HA 0.352 4.692 4.340 -0.000 0.000 0.252 68 L C 1.917 178.705 176.870 -0.137 0.000 1.195 68 L CA 0.134 54.796 54.840 -0.298 0.000 1.003 68 L CB 0.445 42.301 42.059 -0.337 0.000 1.328 68 L HN 0.147 nan 8.230 nan 0.000 0.540 69 E N 0.698 120.840 120.200 -0.096 0.000 2.110 69 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 69 E C 0.519 177.088 176.600 -0.052 0.000 0.988 69 E CA 1.004 57.370 56.400 -0.057 0.000 0.804 69 E CB 0.156 29.831 29.700 -0.042 0.000 0.745 69 E HN 0.118 nan 8.360 nan 0.000 0.458 70 R N 0.791 121.248 120.500 -0.071 0.000 2.547 70 R HA 0.209 4.549 4.340 -0.000 0.000 0.280 70 R C 0.389 176.633 176.300 -0.093 0.000 1.630 70 R CA -0.172 55.890 56.100 -0.062 0.000 1.470 70 R CB 0.434 30.701 30.300 -0.054 0.000 1.178 70 R HN 0.110 nan 8.270 nan 0.000 0.591 71 I N 1.252 121.772 120.570 -0.083 0.000 2.248 71 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 71 I C 1.864 177.904 176.117 -0.127 0.000 1.107 71 I CA 1.638 62.865 61.300 -0.122 0.000 1.373 71 I CB -0.531 37.467 38.000 -0.003 0.000 1.055 71 I HN 0.430 nan 8.210 nan 0.000 0.418 72 D N 0.829 121.195 120.400 -0.056 0.000 2.218 72 D HA -0.184 4.456 4.640 -0.000 0.000 0.204 72 D C 1.994 178.240 176.300 -0.091 0.000 0.976 72 D CA 1.326 55.300 54.000 -0.043 0.000 0.853 72 D CB -0.269 40.528 40.800 -0.006 0.000 0.939 72 D HN 0.412 nan 8.370 nan 0.000 0.481 73 I N -0.546 119.961 120.570 -0.104 0.000 3.136 73 I HA -0.002 4.168 4.170 -0.000 0.000 0.262 73 I C 2.035 178.069 176.117 -0.138 0.000 1.132 73 I CA 0.081 61.320 61.300 -0.102 0.000 1.450 73 I CB -0.038 37.920 38.000 -0.070 0.000 1.315 73 I HN -0.137 nan 8.210 nan 0.000 0.460 74 N N 0.777 119.387 118.700 -0.150 0.000 2.207 74 N HA -0.020 4.720 4.740 -0.000 0.000 0.182 74 N C 1.606 176.982 175.510 -0.223 0.000 1.020 74 N CA 1.310 54.269 53.050 -0.153 0.000 0.858 74 N CB 0.284 38.693 38.487 -0.131 0.000 0.991 74 N HN 0.096 nan 8.380 nan 0.000 0.427 75 I N -0.063 120.301 120.570 -0.344 0.000 3.081 75 I HA 0.205 4.375 4.170 -0.000 0.000 0.274 75 I C 2.063 177.637 176.117 -0.904 0.000 1.178 75 I CA 0.359 61.348 61.300 -0.518 0.000 1.460 75 I CB -1.514 36.111 38.000 -0.626 0.000 1.137 75 I HN 0.028 nan 8.210 nan 0.000 0.443 76 A N 2.309 124.588 122.820 -0.902 0.000 1.948 76 A HA -0.136 4.183 4.320 -0.000 0.000 0.220 76 A C -0.106 176.978 177.584 -0.832 0.000 1.177 76 A CA 1.902 53.209 52.037 -1.218 0.000 0.636 76 A CB -2.003 16.728 19.000 -0.449 0.000 0.815 76 A HN 0.291 nan 8.150 nan 0.000 0.449 77 P HA -0.013 nan 4.420 nan 0.000 0.230 77 P C 1.024 178.254 177.300 -0.117 0.000 1.158 77 P CA 0.584 63.561 63.100 -0.205 0.000 0.769 77 P CB -0.039 31.594 31.700 -0.112 0.000 0.807 78 L N -3.216 117.868 121.223 -0.231 0.000 2.375 78 L HA 0.009 4.349 4.340 -0.000 0.000 0.215 78 L C 1.884 178.814 176.870 0.100 0.000 1.108 78 L CA 0.467 55.305 54.840 -0.002 0.000 0.830 78 L CB -0.812 41.225 42.059 -0.037 0.000 0.959 78 L HN -0.094 nan 8.230 nan 0.000 0.457 79 F N 1.688 121.645 119.950 0.010 0.000 2.091 79 F HA -0.286 4.241 4.527 -0.000 0.000 0.299 79 F C 2.648 178.441 175.800 -0.011 0.000 1.103 79 F CA 1.618 59.625 58.000 0.012 0.000 1.228 79 F CB -1.103 37.895 39.000 -0.003 0.000 0.984 79 F HN 0.319 nan 8.300 nan 0.000 0.477 80 E N -0.701 119.552 120.200 0.088 0.000 2.333 80 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 80 E C 1.372 177.857 176.600 -0.192 0.000 1.007 80 E CA 1.613 57.954 56.400 -0.100 0.000 0.845 80 E CB -0.676 28.882 29.700 -0.237 0.000 0.766 80 E HN 0.520 nan 8.360 nan 0.000 0.507 81 H N 0.378 119.512 119.070 0.107 0.000 2.553 81 H HA 0.378 4.933 4.556 -0.000 0.000 0.265 81 H C 0.583 175.977 175.328 0.109 0.000 0.964 81 H CA 0.533 56.637 56.048 0.094 0.000 1.156 81 H CB 0.371 30.181 29.762 0.081 0.000 1.411 81 H HN 0.238 nan 8.280 nan 0.000 0.558 82 A N 0.681 123.624 122.820 0.206 0.000 2.282 82 A HA 0.202 4.522 4.320 -0.000 0.000 0.319 82 A C 0.633 178.289 177.584 0.119 0.000 1.121 82 A CA -0.558 51.586 52.037 0.178 0.000 0.836 82 A CB 1.030 20.157 19.000 0.212 0.000 1.146 82 A HN 0.012 nan 8.150 nan 0.000 0.494 83 D N -0.612 119.847 120.400 0.099 0.000 2.137 83 D HA 0.066 4.706 4.640 -0.000 0.000 0.202 83 D C 0.474 176.784 176.300 0.017 0.000 0.970 83 D CA 1.936 55.968 54.000 0.054 0.000 0.837 83 D CB 0.330 41.169 40.800 0.064 0.000 0.981 83 D HN 0.390 nan 8.370 nan 0.000 0.475 84 V N 0.318 120.244 119.914 0.020 0.000 2.932 84 V HA 0.374 4.494 4.120 -0.000 0.000 0.307 84 V C -1.656 174.463 176.094 0.041 0.000 1.147 84 V CA -0.896 61.398 62.300 -0.010 0.000 0.951 84 V CB 2.032 33.805 31.823 -0.084 0.000 1.031 84 V HN -0.104 nan 8.190 nan 0.000 0.426 85 L N 6.047 127.284 121.223 0.024 0.000 2.325 85 L HA 0.660 5.000 4.340 -0.000 0.000 0.279 85 L C -0.194 176.632 176.870 -0.074 0.000 1.054 85 L CA -0.478 54.405 54.840 0.071 0.000 0.804 85 L CB 1.676 43.758 42.059 0.039 0.000 1.200 85 L HN 0.803 nan 8.230 nan 0.000 0.436 86 M N 4.697 124.199 119.600 -0.165 0.000 2.197 86 M HA 0.614 5.094 4.480 -0.000 0.000 0.301 86 M C -0.828 175.114 176.300 -0.597 0.000 0.987 86 M CA -0.173 54.960 55.300 -0.279 0.000 0.921 86 M CB 1.356 33.865 32.600 -0.153 0.000 1.569 86 M HN 0.948 nan 8.290 nan 0.000 0.431 87 C N -0.028 118.976 119.300 -0.493 0.000 3.254 87 C HA 0.853 5.313 4.460 -0.000 0.000 0.374 87 C C 0.149 174.998 174.990 -0.235 0.000 1.710 87 C CA -0.150 58.571 59.018 -0.496 0.000 1.149 87 C CB 1.183 28.450 27.740 -0.788 0.000 2.019 87 C HN 0.953 nan 8.230 nan 0.000 0.427 88 T N -1.275 113.198 114.554 -0.136 0.000 2.902 88 T HA 0.478 4.828 4.350 -0.000 0.000 0.280 88 T C 1.081 175.750 174.700 -0.052 0.000 0.992 88 T CA 0.020 62.077 62.100 -0.072 0.000 1.015 88 T CB 1.005 69.876 68.868 0.004 0.000 1.044 88 T HN 1.150 nan 8.240 nan 0.000 0.520 89 R N 0.559 121.034 120.500 -0.042 0.000 2.152 89 R HA 0.044 4.384 4.340 -0.000 0.000 0.232 89 R C 2.191 178.491 176.300 0.001 0.000 1.117 89 R CA 1.406 57.491 56.100 -0.026 0.000 0.981 89 R CB -1.187 29.097 30.300 -0.027 0.000 0.870 89 R HN 0.710 nan 8.270 nan 0.000 0.451 90 G N 1.791 110.600 108.800 0.016 0.000 2.404 90 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 90 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 90 G C 1.431 176.361 174.900 0.050 0.000 1.174 90 G CA 0.524 45.644 45.100 0.034 0.000 0.780 90 G HN 0.142 nan 8.290 nan 0.000 0.537 91 I N 0.405 121.014 120.570 0.065 0.000 2.286 91 I HA -0.015 4.154 4.170 -0.000 0.000 0.245 91 I C 2.645 178.825 176.117 0.105 0.000 1.104 91 I CA 0.502 61.869 61.300 0.111 0.000 1.397 91 I CB -1.053 37.049 38.000 0.170 0.000 1.072 91 I HN 0.109 nan 8.210 nan 0.000 0.417 92 L N 1.114 122.370 121.223 0.055 0.000 1.971 92 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 92 L C 2.770 179.656 176.870 0.027 0.000 1.072 92 L CA 1.986 56.841 54.840 0.026 0.000 0.758 92 L CB -0.605 41.440 42.059 -0.024 0.000 0.889 92 L HN 0.119 nan 8.230 nan 0.000 0.433 93 R N -0.974 119.539 120.500 0.022 0.000 2.075 93 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 93 R C 2.442 178.762 176.300 0.033 0.000 1.126 93 R CA 1.557 57.669 56.100 0.020 0.000 0.963 93 R CB -0.451 29.857 30.300 0.014 0.000 0.858 93 R HN 0.669 nan 8.270 nan 0.000 0.435 94 S N -0.040 115.687 115.700 0.044 0.000 2.371 94 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 94 S C 1.826 176.463 174.600 0.062 0.000 1.029 94 S CA 1.162 59.391 58.200 0.048 0.000 0.978 94 S CB 0.076 63.304 63.200 0.048 0.000 0.833 94 S HN 0.242 nan 8.310 nan 0.000 0.466 95 V N -1.985 117.982 119.914 0.089 0.000 3.382 95 V HA 0.542 4.662 4.120 -0.000 0.000 0.296 95 V C -0.070 176.126 176.094 0.169 0.000 1.529 95 V CA -0.533 61.834 62.300 0.113 0.000 1.048 95 V CB 0.305 32.195 31.823 0.112 0.000 0.878 95 V HN 0.233 nan 8.190 nan 0.000 0.442 96 V N 3.764 123.762 119.914 0.141 0.000 2.353 96 V HA 0.421 4.541 4.120 -0.000 0.000 0.264 96 V C -2.238 173.887 176.094 0.051 0.000 1.049 96 V CA -1.500 60.855 62.300 0.092 0.000 0.896 96 V CB 0.758 32.541 31.823 -0.066 0.000 1.025 96 V HN 0.334 nan 8.190 nan 0.000 0.475 97 P HA 0.104 nan 4.420 nan 0.000 0.263 97 P C -1.749 175.562 177.300 0.017 0.000 1.195 97 P CA -1.060 62.077 63.100 0.062 0.000 0.762 97 P CB 0.242 31.998 31.700 0.094 0.000 0.799 98 P HA -0.195 nan 4.420 nan 0.000 0.221 98 P C 0.971 178.269 177.300 -0.003 0.000 1.145 98 P CA 1.271 64.366 63.100 -0.008 0.000 0.795 98 P CB -0.182 31.517 31.700 -0.002 0.000 0.775 99 A N -0.313 122.515 122.820 0.012 0.000 2.172 99 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 99 A C 2.131 179.727 177.584 0.019 0.000 1.154 99 A CA 1.571 53.617 52.037 0.016 0.000 0.701 99 A CB -1.669 17.345 19.000 0.023 0.000 0.789 99 A HN 0.177 nan 8.150 nan 0.000 0.465 100 T N 0.397 114.963 114.554 0.020 0.000 2.778 100 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 100 T C 1.030 175.732 174.700 0.003 0.000 1.050 100 T CA 1.349 63.465 62.100 0.027 0.000 1.137 100 T CB -0.463 68.388 68.868 -0.029 0.000 0.860 100 T HN 0.712 nan 8.240 nan 0.000 0.468 101 N N 1.031 119.723 118.700 -0.013 0.000 2.696 101 N HA -0.168 4.572 4.740 -0.000 0.000 0.256 101 N C -0.775 174.726 175.510 -0.015 0.000 1.031 101 N CA 0.420 53.464 53.050 -0.011 0.000 0.730 101 N CB -0.642 37.845 38.487 -0.000 0.000 0.894 101 N HN 0.230 nan 8.380 nan 0.000 0.544 102 R N 0.595 121.076 120.500 -0.032 0.000 2.564 102 R HA 0.563 4.902 4.340 -0.000 0.000 0.284 102 R C -2.506 173.767 176.300 -0.045 0.000 1.031 102 R CA -1.806 54.276 56.100 -0.030 0.000 0.904 102 R CB 1.077 31.359 30.300 -0.030 0.000 1.199 102 R HN 0.038 nan 8.270 nan 0.000 0.443 103 P HA 0.004 nan 4.420 nan 0.000 0.265 103 P C -0.801 176.461 177.300 -0.064 0.000 1.187 103 P CA -0.219 62.852 63.100 -0.049 0.000 0.766 103 P CB 0.495 32.163 31.700 -0.053 0.000 0.820 104 V N 1.314 121.185 119.914 -0.071 0.000 2.680 104 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 104 V C -0.680 175.359 176.094 -0.091 0.000 1.052 104 V CA -0.893 61.353 62.300 -0.089 0.000 0.908 104 V CB 2.318 34.080 31.823 -0.102 0.000 1.001 104 V HN 0.175 nan 8.190 nan 0.000 0.431 105 V N 6.052 125.901 119.914 -0.107 0.000 2.370 105 V HA 0.453 4.573 4.120 -0.000 0.000 0.283 105 V C 0.062 176.080 176.094 -0.125 0.000 1.023 105 V CA -0.438 61.800 62.300 -0.105 0.000 0.857 105 V CB 1.330 33.091 31.823 -0.104 0.000 0.985 105 V HN 0.837 nan 8.190 nan 0.000 0.443 106 L N 4.774 125.930 121.223 -0.112 0.000 2.292 106 L HA 0.523 4.863 4.340 -0.000 0.000 0.284 106 L C 0.565 177.351 176.870 -0.139 0.000 1.065 106 L CA -0.675 54.091 54.840 -0.123 0.000 0.806 106 L CB 1.184 43.184 42.059 -0.098 0.000 1.175 106 L HN 0.610 nan 8.230 nan 0.000 0.431 107 R N 3.518 123.916 120.500 -0.170 0.000 2.458 107 R HA 0.180 4.519 4.340 -0.000 0.000 0.303 107 R C 0.085 176.254 176.300 -0.218 0.000 1.013 107 R CA 0.523 56.487 56.100 -0.226 0.000 1.026 107 R CB 0.664 30.793 30.300 -0.286 0.000 0.948 107 R HN 0.678 nan 8.270 nan 0.000 0.417 108 A N 3.335 126.029 122.820 -0.210 0.000 2.606 108 A HA 0.279 4.599 4.320 -0.000 0.000 0.290 108 A C -0.475 177.010 177.584 -0.165 0.000 1.174 108 A CA 0.139 52.081 52.037 -0.158 0.000 0.958 108 A CB -0.098 18.836 19.000 -0.110 0.000 1.194 108 A HN 0.784 nan 8.150 nan 0.000 0.526 109 S N -1.880 113.666 115.700 -0.257 0.000 2.632 109 S HA 0.944 5.414 4.470 -0.000 0.000 0.289 109 S C 0.015 174.448 174.600 -0.279 0.000 1.115 109 S CA -0.126 57.951 58.200 -0.205 0.000 0.889 109 S CB 1.932 65.045 63.200 -0.145 0.000 1.116 109 S HN 1.551 nan 8.310 nan 0.000 0.486 110 G N -0.325 108.442 108.800 -0.055 0.000 2.441 110 G HA2 0.616 4.576 3.960 -0.000 0.000 0.225 110 G HA3 0.616 4.576 3.960 -0.000 0.000 0.225 110 G C 0.116 175.088 174.900 0.119 0.000 1.200 110 G CA 0.353 45.534 45.100 0.134 0.000 0.947 110 G HN 2.131 nan 8.290 nan 0.000 0.484 111 A N -0.984 121.916 122.820 0.133 0.000 2.979 111 A HA -0.135 4.185 4.320 -0.000 0.000 0.260 111 A C 0.595 178.212 177.584 0.055 0.000 1.282 111 A CA 2.158 54.238 52.037 0.072 0.000 0.971 111 A CB -2.540 16.471 19.000 0.019 0.000 1.124 111 A HN 2.406 nan 8.150 nan 0.000 0.826 112 N N -0.040 118.723 118.700 0.105 0.000 2.518 112 N HA 0.815 5.555 4.740 -0.000 0.000 0.284 112 N C -0.278 175.322 175.510 0.151 0.000 1.230 112 N CA 0.128 53.221 53.050 0.072 0.000 0.941 112 N CB 1.467 39.960 38.487 0.010 0.000 1.219 112 N HN 1.338 nan 8.380 nan 0.000 0.560 113 S N -2.215 113.575 115.700 0.150 0.000 2.611 113 S HA 0.287 4.757 4.470 -0.000 0.000 0.268 113 S C 0.830 175.552 174.600 0.204 0.000 1.156 113 S CA -0.753 57.569 58.200 0.203 0.000 0.817 113 S CB -0.074 63.192 63.200 0.109 0.000 1.122 113 S HN 0.660 nan 8.310 nan 0.000 0.466 114 I N -0.631 120.043 120.570 0.172 0.000 2.850 114 I HA 0.066 4.236 4.170 -0.000 0.000 0.266 114 I C 1.124 177.286 176.117 0.075 0.000 1.257 114 I CA 1.056 62.430 61.300 0.124 0.000 1.465 114 I CB -0.637 37.383 38.000 0.033 0.000 1.091 114 I HN 0.550 nan 8.210 nan 0.000 0.467 115 L N 0.913 122.173 121.223 0.061 0.000 2.592 115 L HA 0.444 4.784 4.340 -0.000 0.000 0.227 115 L C 1.076 177.972 176.870 0.044 0.000 1.127 115 L CA 0.041 54.907 54.840 0.043 0.000 0.884 115 L CB -0.317 41.761 42.059 0.032 0.000 1.065 115 L HN 0.437 nan 8.230 nan 0.000 0.457 116 A N -0.413 122.439 122.820 0.053 0.000 2.566 116 A HA 0.492 4.812 4.320 -0.000 0.000 0.291 116 A C -0.957 176.653 177.584 0.044 0.000 1.278 116 A CA -0.490 51.573 52.037 0.044 0.000 0.711 116 A CB 0.755 19.777 19.000 0.037 0.000 1.332 116 A HN 0.010 nan 8.150 nan 0.000 0.478 117 E N -0.242 119.987 120.200 0.049 0.000 2.480 117 E HA 0.136 4.486 4.350 -0.000 0.000 0.258 117 E C 0.475 177.066 176.600 -0.015 0.000 0.984 117 E CA 0.017 56.447 56.400 0.050 0.000 0.930 117 E CB 0.469 30.263 29.700 0.157 0.000 0.936 117 E HN 0.562 nan 8.360 nan 0.000 0.466 118 L N 3.987 125.168 121.223 -0.069 0.000 2.093 118 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 118 L C 1.914 178.517 176.870 -0.445 0.000 1.085 118 L CA 2.159 56.896 54.840 -0.172 0.000 0.755 118 L CB -0.451 41.531 42.059 -0.128 0.000 0.904 118 L HN 0.721 nan 8.230 nan 0.000 0.435 119 S N -1.501 113.861 115.700 -0.563 0.000 2.607 119 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 119 S C 1.167 175.592 174.600 -0.291 0.000 0.969 119 S CA 0.085 57.715 58.200 -0.950 0.000 0.927 119 S CB -0.891 61.951 63.200 -0.597 0.000 0.772 119 S HN 0.448 nan 8.310 nan 0.000 0.533 120 N N 3.059 121.620 118.700 -0.231 0.000 3.103 120 N HA 0.145 4.885 4.740 -0.000 0.000 0.305 120 N C -0.723 174.639 175.510 -0.247 0.000 1.232 120 N CA 0.162 52.932 53.050 -0.466 0.000 1.190 120 N CB -0.358 37.808 38.487 -0.536 0.000 1.461 120 N HN 0.578 nan 8.380 nan 0.000 0.538 121 E N 0.005 120.138 120.200 -0.112 0.000 2.221 121 E HA 0.715 5.065 4.350 -0.000 0.000 0.268 121 E C -0.892 175.695 176.600 -0.022 0.000 0.933 121 E CA -0.998 55.401 56.400 -0.002 0.000 0.809 121 E CB 1.696 31.475 29.700 0.132 0.000 1.190 121 E HN 0.413 nan 8.360 nan 0.000 0.406 122 A N 1.520 124.330 122.820 -0.017 0.000 2.435 122 A HA 0.548 4.868 4.320 -0.000 0.000 0.296 122 A C -0.752 176.817 177.584 -0.025 0.000 1.147 122 A CA -0.665 51.358 52.037 -0.023 0.000 0.775 122 A CB 1.113 20.095 19.000 -0.030 0.000 1.340 122 A HN 0.369 nan 8.150 nan 0.000 0.427 123 V N 0.808 120.705 119.914 -0.029 0.000 2.585 123 V HA 0.350 4.469 4.120 -0.000 0.000 0.296 123 V C 1.199 177.269 176.094 -0.040 0.000 1.035 123 V CA 1.034 63.310 62.300 -0.041 0.000 1.084 123 V CB 0.942 32.743 31.823 -0.036 0.000 0.953 123 V HN 1.182 nan 8.190 nan 0.000 0.483 124 A N 5.584 128.370 122.820 -0.057 0.000 2.431 124 A HA 0.610 4.930 4.320 -0.000 0.000 0.239 124 A C 0.032 177.589 177.584 -0.045 0.000 1.230 124 A CA 0.120 52.128 52.037 -0.048 0.000 0.928 124 A CB 0.019 18.980 19.000 -0.064 0.000 1.006 124 A HN 0.889 nan 8.150 nan 0.000 0.520 125 L N -3.061 118.133 121.223 -0.049 0.000 2.506 125 L HA 0.733 5.073 4.340 -0.000 0.000 0.257 125 L C -0.369 176.480 176.870 -0.035 0.000 0.964 125 L CA -0.892 53.925 54.840 -0.039 0.000 0.836 125 L CB 0.975 43.006 42.059 -0.045 0.000 1.384 125 L HN 0.081 nan 8.230 nan 0.000 0.410 126 S N 1.250 116.934 115.700 -0.026 0.000 2.601 126 S HA 0.414 4.883 4.470 -0.000 0.000 0.271 126 S C 1.031 175.616 174.600 -0.024 0.000 1.305 126 S CA -0.226 57.960 58.200 -0.023 0.000 1.022 126 S CB 0.972 64.162 63.200 -0.016 0.000 0.940 126 S HN 0.895 nan 8.310 nan 0.000 0.525 127 M N 1.490 121.076 119.600 -0.023 0.000 2.159 127 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 127 M C 1.496 177.786 176.300 -0.018 0.000 1.063 127 M CA 1.900 57.187 55.300 -0.022 0.000 1.110 127 M CB -1.366 31.223 32.600 -0.019 0.000 1.374 127 M HN 0.987 nan 8.290 nan 0.000 0.411 128 D N -0.357 120.034 120.400 -0.015 0.000 2.157 128 D HA -0.266 4.374 4.640 -0.000 0.000 0.191 128 D C 1.622 177.914 176.300 -0.013 0.000 1.004 128 D CA 2.145 56.138 54.000 -0.012 0.000 0.854 128 D CB -0.248 40.546 40.800 -0.010 0.000 0.936 128 D HN 0.527 nan 8.370 nan 0.000 0.446 129 D N -1.311 119.079 120.400 -0.016 0.000 2.213 129 D HA 0.119 4.759 4.640 -0.000 0.000 0.205 129 D C 1.957 178.244 176.300 -0.021 0.000 0.961 129 D CA 1.165 55.155 54.000 -0.017 0.000 0.853 129 D CB -0.341 40.448 40.800 -0.018 0.000 0.967 129 D HN 0.265 nan 8.370 nan 0.000 0.496 130 A N 0.100 122.905 122.820 -0.026 0.000 1.883 130 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 130 A C 2.470 180.040 177.584 -0.023 0.000 1.186 130 A CA 1.731 53.749 52.037 -0.030 0.000 0.624 130 A CB -0.928 18.051 19.000 -0.034 0.000 0.822 130 A HN 0.189 nan 8.150 nan 0.000 0.444 131 V N -0.070 119.834 119.914 -0.017 0.000 2.343 131 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 131 V C 2.640 178.728 176.094 -0.010 0.000 1.051 131 V CA 2.306 64.599 62.300 -0.011 0.000 1.036 131 V CB -0.822 30.997 31.823 -0.008 0.000 0.654 131 V HN 0.684 nan 8.190 nan 0.000 0.451 132 R N -0.132 120.361 120.500 -0.011 0.000 2.103 132 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 132 R C 2.005 178.298 176.300 -0.012 0.000 1.142 132 R CA 1.689 57.783 56.100 -0.010 0.000 0.960 132 R CB -0.257 30.038 30.300 -0.010 0.000 0.858 132 R HN 0.465 nan 8.270 nan 0.000 0.439 133 L N 0.677 121.890 121.223 -0.017 0.000 2.599 133 L HA 0.038 4.377 4.340 -0.000 0.000 0.230 133 L C 0.359 177.215 176.870 -0.022 0.000 1.141 133 L CA 0.091 54.918 54.840 -0.021 0.000 0.877 133 L CB -0.265 41.777 42.059 -0.028 0.000 1.009 133 L HN 0.373 nan 8.230 nan 0.000 0.447 134 N N 0.037 118.726 118.700 -0.017 0.000 2.754 134 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 134 N C -0.173 175.324 175.510 -0.022 0.000 1.093 134 N CA 0.644 53.686 53.050 -0.014 0.000 0.699 134 N CB -1.162 37.319 38.487 -0.010 0.000 1.016 134 N HN 0.222 nan 8.380 nan 0.000 0.552 135 S N -0.651 115.032 115.700 -0.028 0.000 2.584 135 S HA 0.125 4.595 4.470 -0.000 0.000 0.270 135 S C 1.505 176.087 174.600 -0.030 0.000 1.346 135 S CA -0.074 58.103 58.200 -0.038 0.000 1.018 135 S CB 1.176 64.350 63.200 -0.044 0.000 0.899 135 S HN 0.467 nan 8.310 nan 0.000 0.542 136 C N 1.059 120.336 119.300 -0.038 0.000 2.590 136 C HA 0.617 5.077 4.460 -0.000 0.000 0.272 136 C C 1.202 176.175 174.990 -0.028 0.000 1.338 136 C CA 0.228 59.227 59.018 -0.031 0.000 1.746 136 C CB -1.397 26.318 27.740 -0.041 0.000 2.020 136 C HN 0.918 nan 8.230 nan 0.000 0.531 137 A N -0.162 122.634 122.820 -0.040 0.000 2.601 137 A HA 0.672 4.992 4.320 -0.000 0.000 0.291 137 A C -1.233 176.320 177.584 -0.052 0.000 1.075 137 A CA -0.148 51.867 52.037 -0.036 0.000 0.671 137 A CB 0.661 19.643 19.000 -0.030 0.000 1.277 137 A HN 0.650 nan 8.150 nan 0.000 0.417 138 V N -2.100 117.784 119.914 -0.050 0.000 2.823 138 V HA 0.992 5.112 4.120 -0.000 0.000 0.312 138 V C -0.025 176.026 176.094 -0.072 0.000 1.072 138 V CA -0.245 62.015 62.300 -0.067 0.000 0.937 138 V CB 1.157 32.944 31.823 -0.061 0.000 1.013 138 V HN 2.284 nan 8.190 nan 0.000 0.430 139 A N 2.773 125.536 122.820 -0.096 0.000 2.365 139 A HA 1.075 5.395 4.320 -0.000 0.000 0.318 139 A C -0.108 177.401 177.584 -0.125 0.000 1.091 139 A CA -0.192 51.783 52.037 -0.103 0.000 0.763 139 A CB 1.671 20.604 19.000 -0.113 0.000 1.248 139 A HN 2.473 nan 8.150 nan 0.000 0.442 140 A N 1.286 124.038 122.820 -0.113 0.000 2.572 140 A HA 0.693 5.013 4.320 -0.000 0.000 0.295 140 A C -1.151 176.359 177.584 -0.125 0.000 1.072 140 A CA -0.652 51.311 52.037 -0.123 0.000 0.691 140 A CB 1.158 20.102 19.000 -0.094 0.000 1.291 140 A HN 0.731 nan 8.150 nan 0.000 0.404 141 Q N 0.571 120.285 119.800 -0.143 0.000 2.288 141 Q HA 0.391 4.731 4.340 -0.000 0.000 0.254 141 Q C -0.429 175.416 176.000 -0.258 0.000 0.932 141 Q CA -0.277 55.370 55.803 -0.261 0.000 0.902 141 Q CB 1.953 30.424 28.738 -0.445 0.000 1.203 141 Q HN 0.612 nan 8.270 nan 0.000 0.415 142 V N 3.657 123.410 119.914 -0.268 0.000 2.532 142 V HA 0.308 4.428 4.120 -0.000 0.000 0.295 142 V C -1.377 174.557 176.094 -0.266 0.000 1.041 142 V CA -0.424 61.778 62.300 -0.163 0.000 0.926 142 V CB 0.777 32.560 31.823 -0.067 0.000 0.992 142 V HN 0.707 nan 8.190 nan 0.000 0.457 143 Y N 6.350 126.712 120.300 0.103 0.000 2.562 143 Y HA 0.466 5.016 4.550 -0.000 0.000 0.363 143 Y C 0.353 176.343 175.900 0.150 0.000 0.991 143 Y CA -1.021 57.164 58.100 0.141 0.000 1.121 143 Y CB 0.427 38.963 38.460 0.126 0.000 1.159 143 Y HN 0.372 nan 8.280 nan 0.000 0.651 144 I N 1.344 122.063 120.570 0.247 0.000 2.752 144 I HA 0.029 4.199 4.170 -0.000 0.000 0.289 144 I C 1.442 177.740 176.117 0.301 0.000 1.197 144 I CA 1.081 62.503 61.300 0.202 0.000 1.432 144 I CB -0.057 37.973 38.000 0.051 0.000 1.359 144 I HN 0.841 nan 8.210 nan 0.000 0.571 145 G N 4.494 113.418 108.800 0.206 0.000 2.176 145 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.253 145 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.253 145 G C 0.514 175.479 174.900 0.108 0.000 0.979 145 G CA 0.353 45.551 45.100 0.163 0.000 0.641 145 G HN 0.589 nan 8.290 nan 0.000 0.530 146 S N -0.799 114.982 115.700 0.136 0.000 2.707 146 S HA 0.491 4.961 4.470 -0.000 0.000 0.276 146 S C 1.244 175.845 174.600 0.002 0.000 1.179 146 S CA 0.266 58.508 58.200 0.068 0.000 0.992 146 S CB 1.806 65.057 63.200 0.086 0.000 1.030 146 S HN 0.402 nan 8.310 nan 0.000 0.554 147 E N -0.177 119.970 120.200 -0.090 0.000 2.085 147 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 147 E C -0.127 176.235 176.600 -0.396 0.000 0.994 147 E CA 1.525 57.761 56.400 -0.272 0.000 0.801 147 E CB -0.057 29.404 29.700 -0.398 0.000 0.743 147 E HN 0.694 nan 8.360 nan 0.000 0.453 148 Y N 0.524 120.830 120.300 0.011 0.000 2.756 148 Y HA 0.164 4.714 4.550 -0.000 0.000 0.300 148 Y C 1.461 177.426 175.900 0.109 0.000 1.113 148 Y CA -0.158 57.971 58.100 0.048 0.000 1.291 148 Y CB 0.059 38.525 38.460 0.009 0.000 1.175 148 Y HN 0.139 nan 8.280 nan 0.000 0.534 149 E N 0.190 120.511 120.200 0.202 0.000 2.070 149 E HA -0.357 3.993 4.350 -0.000 0.000 0.197 149 E C 1.704 178.428 176.600 0.206 0.000 1.004 149 E CA 1.959 58.487 56.400 0.213 0.000 0.805 149 E CB -0.049 29.748 29.700 0.161 0.000 0.744 149 E HN 0.688 nan 8.360 nan 0.000 0.451 150 H N 0.218 119.350 119.070 0.104 0.000 2.289 150 H HA -0.183 4.373 4.556 -0.000 0.000 0.296 150 H C 2.181 177.568 175.328 0.098 0.000 1.091 150 H CA 2.518 58.616 56.048 0.084 0.000 1.274 150 H CB -0.248 29.553 29.762 0.065 0.000 1.364 150 H HN 0.131 nan 8.280 nan 0.000 0.490 151 Q N 0.339 120.225 119.800 0.143 0.000 2.124 151 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 151 Q C 2.581 178.603 176.000 0.036 0.000 0.977 151 Q CA 2.098 57.938 55.803 0.063 0.000 0.850 151 Q CB -0.571 28.256 28.738 0.149 0.000 0.901 151 Q HN 0.587 nan 8.270 nan 0.000 0.429 152 S N -0.951 114.818 115.700 0.115 0.000 2.402 152 S HA -0.096 4.373 4.470 -0.000 0.000 0.229 152 S C 1.932 176.550 174.600 0.031 0.000 1.021 152 S CA 1.123 59.394 58.200 0.118 0.000 0.974 152 S CB -0.480 62.876 63.200 0.260 0.000 0.800 152 S HN 0.463 nan 8.310 nan 0.000 0.484 153 I N 1.494 122.063 120.570 -0.001 0.000 2.333 153 I HA -0.084 4.086 4.170 -0.000 0.000 0.246 153 I C 2.636 178.706 176.117 -0.077 0.000 1.106 153 I CA 1.006 62.282 61.300 -0.039 0.000 1.411 153 I CB -0.270 37.708 38.000 -0.038 0.000 1.082 153 I HN 0.234 nan 8.210 nan 0.000 0.420 154 K N 0.890 121.209 120.400 -0.135 0.000 2.074 154 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 154 K C 1.889 178.450 176.600 -0.066 0.000 1.048 154 K CA 1.614 57.827 56.287 -0.123 0.000 0.926 154 K CB -0.363 32.041 32.500 -0.160 0.000 0.713 154 K HN 0.287 nan 8.250 nan 0.000 0.444 155 N N 1.136 119.809 118.700 -0.046 0.000 2.061 155 N HA -0.172 4.568 4.740 -0.000 0.000 0.193 155 N C 1.733 177.220 175.510 -0.039 0.000 1.030 155 N CA 1.163 54.192 53.050 -0.034 0.000 0.856 155 N CB -0.297 38.177 38.487 -0.021 0.000 1.023 155 N HN 0.106 nan 8.380 nan 0.000 0.424 156 I N 1.335 121.881 120.570 -0.040 0.000 2.163 156 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 156 I C 2.281 178.376 176.117 -0.038 0.000 1.085 156 I CA 0.802 62.077 61.300 -0.041 0.000 1.347 156 I CB -1.073 36.903 38.000 -0.040 0.000 1.044 156 I HN 0.080 nan 8.210 nan 0.000 0.408 157 I N 0.371 120.917 120.570 -0.040 0.000 2.151 157 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 157 I C 2.758 178.857 176.117 -0.031 0.000 1.080 157 I CA 1.588 62.866 61.300 -0.036 0.000 1.339 157 I CB -0.367 37.608 38.000 -0.042 0.000 1.039 157 I HN 0.373 nan 8.210 nan 0.000 0.409 158 Q N 0.819 120.599 119.800 -0.033 0.000 2.079 158 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 158 Q C 2.365 178.348 176.000 -0.027 0.000 0.974 158 Q CA 1.459 57.245 55.803 -0.028 0.000 0.840 158 Q CB 0.020 28.741 28.738 -0.028 0.000 0.898 158 Q HN 0.519 nan 8.270 nan 0.000 0.430 159 L N -0.293 120.912 121.223 -0.031 0.000 2.109 159 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 159 L C 2.371 179.225 176.870 -0.027 0.000 1.086 159 L CA 0.474 55.295 54.840 -0.032 0.000 0.760 159 L CB -0.250 41.786 42.059 -0.039 0.000 0.910 159 L HN 0.110 nan 8.230 nan 0.000 0.437 160 V N -0.324 119.575 119.914 -0.026 0.000 2.295 160 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 160 V C 2.145 178.228 176.094 -0.018 0.000 1.049 160 V CA 1.839 64.126 62.300 -0.021 0.000 1.024 160 V CB -0.483 31.328 31.823 -0.021 0.000 0.648 160 V HN 0.405 nan 8.190 nan 0.000 0.447 161 D N 0.521 120.910 120.400 -0.018 0.000 2.106 161 D HA -0.188 4.452 4.640 -0.000 0.000 0.191 161 D C 2.182 178.475 176.300 -0.013 0.000 0.997 161 D CA 1.973 55.964 54.000 -0.014 0.000 0.834 161 D CB -0.331 40.461 40.800 -0.014 0.000 0.956 161 D HN 0.449 nan 8.370 nan 0.000 0.448 162 A N 0.262 123.073 122.820 -0.015 0.000 1.929 162 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 162 A C 2.343 179.919 177.584 -0.013 0.000 1.176 162 A CA 1.830 53.859 52.037 -0.014 0.000 0.628 162 A CB -0.845 18.145 19.000 -0.016 0.000 0.816 162 A HN 0.302 nan 8.150 nan 0.000 0.444 163 G N -0.867 107.924 108.800 -0.015 0.000 2.422 163 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 163 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 163 G C 1.447 176.342 174.900 -0.009 0.000 1.146 163 G CA 1.165 46.257 45.100 -0.013 0.000 0.769 163 G HN 0.321 nan 8.290 nan 0.000 0.547 164 M N 0.624 120.218 119.600 -0.009 0.000 2.229 164 M HA 0.045 4.525 4.480 -0.000 0.000 0.264 164 M C 2.262 178.560 176.300 -0.004 0.000 1.063 164 M CA 0.903 56.199 55.300 -0.007 0.000 1.114 164 M CB -0.736 31.859 32.600 -0.008 0.000 1.387 164 M HN 0.218 nan 8.290 nan 0.000 0.420 165 K N -0.777 119.620 120.400 -0.004 0.000 2.360 165 K HA -0.054 4.266 4.320 -0.000 0.000 0.201 165 K C 1.529 178.129 176.600 -0.000 0.000 1.046 165 K CA 0.766 57.052 56.287 -0.003 0.000 0.945 165 K CB 0.251 32.748 32.500 -0.004 0.000 0.750 165 K HN 0.171 nan 8.250 nan 0.000 0.464 166 V N -1.005 118.910 119.914 0.001 0.000 3.392 166 V HA 0.125 4.244 4.120 -0.000 0.000 0.285 166 V C 0.588 176.688 176.094 0.009 0.000 1.582 166 V CA 0.576 62.878 62.300 0.003 0.000 1.034 166 V CB 1.189 33.011 31.823 -0.002 0.000 0.846 166 V HN 0.455 nan 8.190 nan 0.000 0.431 167 G N 1.409 110.214 108.800 0.008 0.000 2.137 167 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.237 167 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.237 167 G C -0.093 174.809 174.900 0.004 0.000 1.002 167 G CA 0.572 45.679 45.100 0.012 0.000 0.702 167 G HN 0.436 nan 8.290 nan 0.000 0.515 168 M N 1.462 121.061 119.600 -0.002 0.000 2.101 168 M HA 0.625 5.105 4.480 -0.000 0.000 0.340 168 M C -2.394 173.901 176.300 -0.008 0.000 1.057 168 M CA -2.733 52.563 55.300 -0.006 0.000 0.984 168 M CB 1.422 34.015 32.600 -0.011 0.000 1.560 168 M HN -0.068 nan 8.290 nan 0.000 0.435 169 P HA 0.249 nan 4.420 nan 0.000 0.271 169 P C -1.091 176.205 177.300 -0.005 0.000 1.218 169 P CA -0.232 62.870 63.100 0.003 0.000 0.780 169 P CB 0.574 32.289 31.700 0.024 0.000 0.901 170 T N 3.090 117.640 114.554 -0.008 0.000 2.794 170 T HA 0.528 4.878 4.350 -0.000 0.000 0.280 170 T C -0.077 174.615 174.700 -0.014 0.000 0.987 170 T CA -0.413 61.675 62.100 -0.019 0.000 0.993 170 T CB 0.548 69.401 68.868 -0.026 0.000 0.939 170 T HN 0.357 nan 8.240 nan 0.000 0.449 171 M N 3.585 123.170 119.600 -0.025 0.000 2.101 171 M HA 0.671 5.151 4.480 -0.000 0.000 0.340 171 M C -0.515 175.757 176.300 -0.047 0.000 1.057 171 M CA -0.711 54.574 55.300 -0.025 0.000 0.984 171 M CB 0.495 33.080 32.600 -0.025 0.000 1.560 171 M HN 0.676 nan 8.290 nan 0.000 0.435 172 A N 5.030 127.823 122.820 -0.045 0.000 2.301 172 A HA 0.661 4.981 4.320 -0.000 0.000 0.298 172 A C -0.887 176.654 177.584 -0.070 0.000 1.185 172 A CA -0.607 51.393 52.037 -0.061 0.000 0.830 172 A CB 0.696 19.665 19.000 -0.052 0.000 1.112 172 A HN 0.681 nan 8.150 nan 0.000 0.508 173 V N 2.648 122.506 119.914 -0.094 0.000 2.417 173 V HA 0.400 4.520 4.120 -0.000 0.000 0.291 173 V C 0.570 176.600 176.094 -0.106 0.000 1.024 173 V CA -0.247 61.989 62.300 -0.106 0.000 0.861 173 V CB 1.657 33.413 31.823 -0.112 0.000 0.985 173 V HN 1.001 nan 8.190 nan 0.000 0.436 174 T N 1.706 116.231 114.554 -0.048 0.000 2.776 174 T HA 0.519 4.869 4.350 -0.000 0.000 0.292 174 T C 0.472 175.271 174.700 0.166 0.000 0.921 174 T CA -0.206 61.933 62.100 0.065 0.000 1.038 174 T CB 0.548 69.539 68.868 0.204 0.000 0.910 174 T HN 0.858 nan 8.240 nan 0.000 0.536 175 G N 2.429 111.211 108.800 -0.030 0.000 2.425 175 G HA2 0.576 4.535 3.960 -0.000 0.000 0.302 175 G HA3 0.576 4.535 3.960 -0.000 0.000 0.302 175 G C -0.406 174.679 174.900 0.308 0.000 1.159 175 G CA -0.752 44.374 45.100 0.044 0.000 0.865 175 G HN 0.782 nan 8.290 nan 0.000 0.515 182 R N 4.281 124.634 120.500 -0.245 0.000 4.231 182 R HA 0.369 4.709 4.340 -0.000 0.000 0.250 182 R C -0.391 175.862 176.300 -0.078 0.000 1.600 182 R CA -0.355 55.609 56.100 -0.227 0.000 1.523 182 R CB -0.008 30.287 30.300 -0.007 0.000 1.422 182 R HN 0.823 nan 8.270 nan 0.000 0.759 183 D N -1.407 118.902 120.400 -0.152 0.000 2.506 183 D HA -0.033 4.607 4.640 -0.000 0.000 0.254 183 D C 0.692 177.036 176.300 0.073 0.000 1.089 183 D CA -0.757 53.247 54.000 0.006 0.000 1.050 183 D CB 0.780 41.575 40.800 -0.008 0.000 1.221 183 D HN -0.093 nan 8.370 nan 0.000 0.589 184 Q N 0.372 120.244 119.800 0.121 0.000 2.084 184 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 184 Q C 1.959 178.016 176.000 0.094 0.000 0.978 184 Q CA 1.781 57.675 55.803 0.150 0.000 0.844 184 Q CB -0.104 28.692 28.738 0.096 0.000 0.898 184 Q HN 0.714 nan 8.270 nan 0.000 0.426 185 R N -1.067 119.463 120.500 0.050 0.000 2.115 185 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 185 R C 2.215 178.522 176.300 0.013 0.000 1.111 185 R CA 1.434 57.550 56.100 0.026 0.000 0.976 185 R CB -1.056 29.255 30.300 0.020 0.000 0.870 185 R HN 0.289 nan 8.270 nan 0.000 0.445 186 Y N 1.144 121.366 120.300 -0.129 0.000 2.133 186 Y HA -0.103 4.447 4.550 0.000 0.000 0.287 186 Y C 1.648 177.457 175.900 -0.152 0.000 1.134 186 Y CA 1.371 59.346 58.100 -0.207 0.000 1.133 186 Y CB -0.238 37.990 38.460 -0.385 0.000 0.987 186 Y HN -0.089 nan 8.280 nan 0.000 0.502 187 F N -0.189 119.766 119.950 0.008 0.000 2.234 187 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 187 F C 2.713 178.434 175.800 -0.132 0.000 1.087 187 F CA 1.442 59.398 58.000 -0.073 0.000 1.340 187 F CB -1.185 37.882 39.000 0.111 0.000 1.031 187 F HN -0.015 nan 8.300 nan 0.000 0.500 188 S N 0.360 116.098 115.700 0.064 0.000 2.359 188 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 188 S C 2.086 176.649 174.600 -0.062 0.000 1.035 188 S CA 1.280 59.476 58.200 -0.008 0.000 1.018 188 S CB -0.663 62.531 63.200 -0.011 0.000 0.876 188 S HN 0.289 nan 8.310 nan 0.000 0.448 189 L N 1.725 122.878 121.223 -0.116 0.000 1.970 189 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 189 L C 2.363 179.134 176.870 -0.164 0.000 1.071 189 L CA 2.251 57.005 54.840 -0.143 0.000 0.751 189 L CB -1.074 40.880 42.059 -0.176 0.000 0.889 189 L HN 0.253 nan 8.230 nan 0.000 0.432 190 A N -1.299 121.357 122.820 -0.274 0.000 1.873 190 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 190 A C 2.336 179.872 177.584 -0.079 0.000 1.186 190 A CA 2.445 54.362 52.037 -0.200 0.000 0.616 190 A CB -1.416 17.421 19.000 -0.271 0.000 0.823 190 A HN 0.648 nan 8.150 nan 0.000 0.442 191 T N -2.150 112.379 114.554 -0.042 0.000 2.821 191 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 191 T C 1.947 176.619 174.700 -0.047 0.000 1.046 191 T CA 1.521 63.602 62.100 -0.033 0.000 1.139 191 T CB -0.222 68.629 68.868 -0.028 0.000 0.871 191 T HN 0.384 nan 8.240 nan 0.000 0.454 192 R N 1.336 121.804 120.500 -0.052 0.000 2.075 192 R HA 0.278 4.618 4.340 -0.000 0.000 0.226 192 R C 2.342 178.617 176.300 -0.043 0.000 1.114 192 R CA 1.015 57.086 56.100 -0.048 0.000 0.972 192 R CB -1.032 29.240 30.300 -0.047 0.000 0.869 192 R HN 0.522 nan 8.270 nan 0.000 0.437 193 I N 0.673 121.216 120.570 -0.045 0.000 2.151 193 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 193 I C 2.277 178.375 176.117 -0.032 0.000 1.080 193 I CA 1.633 62.912 61.300 -0.035 0.000 1.339 193 I CB -0.551 37.428 38.000 -0.034 0.000 1.039 193 I HN 0.331 nan 8.210 nan 0.000 0.409 194 A N 0.618 123.416 122.820 -0.037 0.000 1.908 194 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 194 A C 2.500 180.064 177.584 -0.033 0.000 1.181 194 A CA 2.074 54.090 52.037 -0.035 0.000 0.627 194 A CB -0.798 18.178 19.000 -0.038 0.000 0.818 194 A HN 0.481 nan 8.150 nan 0.000 0.445 195 A N -0.757 122.041 122.820 -0.036 0.000 1.929 195 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 195 A C 1.939 179.505 177.584 -0.030 0.000 1.176 195 A CA 1.817 53.834 52.037 -0.035 0.000 0.628 195 A CB -0.381 18.594 19.000 -0.041 0.000 0.816 195 A HN 0.557 nan 8.150 nan 0.000 0.444 196 E N -0.704 119.478 120.200 -0.029 0.000 2.106 196 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 196 E C 1.864 178.452 176.600 -0.021 0.000 0.984 196 E CA 1.261 57.646 56.400 -0.024 0.000 0.806 196 E CB -0.155 29.531 29.700 -0.023 0.000 0.750 196 E HN 0.409 nan 8.360 nan 0.000 0.458 197 M N -1.349 118.238 119.600 -0.022 0.000 2.476 197 M HA 0.136 4.616 4.480 -0.000 0.000 0.262 197 M C 1.437 177.724 176.300 -0.021 0.000 1.079 197 M CA 1.426 56.714 55.300 -0.021 0.000 1.104 197 M CB 0.031 32.616 32.600 -0.024 0.000 1.409 197 M HN 0.367 nan 8.290 nan 0.000 0.467 198 G N -0.774 108.012 108.800 -0.022 0.000 2.273 198 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.162 198 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.162 198 G C 0.269 175.157 174.900 -0.020 0.000 1.006 198 G CA -0.103 44.985 45.100 -0.020 0.000 0.704 198 G HN 0.726 nan 8.290 nan 0.000 0.487 199 A N 0.030 122.836 122.820 -0.023 0.000 2.511 199 A HA 0.564 4.884 4.320 -0.000 0.000 0.242 199 A C 1.224 178.798 177.584 -0.016 0.000 1.069 199 A CA 1.243 53.267 52.037 -0.021 0.000 0.763 199 A CB 0.387 19.371 19.000 -0.026 0.000 1.001 199 A HN 0.370 nan 8.150 nan 0.000 0.498 200 Q N 0.743 120.540 119.800 -0.005 0.000 2.302 200 Q HA 0.287 4.627 4.340 -0.000 0.000 0.202 200 Q C -0.270 175.736 176.000 0.011 0.000 0.936 200 Q CA 1.049 56.854 55.803 0.003 0.000 0.886 200 Q CB 0.156 28.904 28.738 0.018 0.000 0.986 200 Q HN 0.777 nan 8.270 nan 0.000 0.487 201 I N 0.491 121.078 120.570 0.029 0.000 2.582 201 I HA 0.336 4.505 4.170 -0.000 0.000 0.292 201 I C -0.972 175.155 176.117 0.018 0.000 1.066 201 I CA -0.949 60.385 61.300 0.057 0.000 1.053 201 I CB 2.216 40.305 38.000 0.149 0.000 1.241 201 I HN -0.114 nan 8.210 nan 0.000 0.421 202 I N 4.980 125.555 120.570 0.007 0.000 2.433 202 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 202 I C -0.267 175.838 176.117 -0.020 0.000 1.001 202 I CA -0.646 60.642 61.300 -0.020 0.000 1.119 202 I CB 1.719 39.697 38.000 -0.037 0.000 1.289 202 I HN 0.575 nan 8.210 nan 0.000 0.438 203 K N 4.214 124.582 120.400 -0.052 0.000 2.244 203 K HA 0.636 4.956 4.320 -0.000 0.000 0.260 203 K C -0.774 175.730 176.600 -0.159 0.000 0.951 203 K CA -0.058 56.174 56.287 -0.092 0.000 0.826 203 K CB 2.014 34.449 32.500 -0.107 0.000 1.108 203 K HN 0.799 nan 8.250 nan 0.000 0.433 204 T N 1.826 116.254 114.554 -0.209 0.000 2.647 204 T HA 0.434 4.784 4.350 -0.000 0.000 0.295 204 T C -1.627 172.794 174.700 -0.465 0.000 1.126 204 T CA -0.498 61.405 62.100 -0.328 0.000 1.040 204 T CB 0.348 69.080 68.868 -0.228 0.000 1.472 204 T HN 0.392 nan 8.240 nan 0.000 0.500 205 Y N 0.445 120.482 120.300 -0.437 0.000 2.419 205 Y HA 0.573 5.123 4.550 -0.000 0.000 0.328 205 Y C -0.154 175.642 175.900 -0.172 0.000 1.162 205 Y CA -0.662 57.272 58.100 -0.277 0.000 1.174 205 Y CB 0.778 39.079 38.460 -0.266 0.000 1.228 205 Y HN 0.609 nan 8.280 nan 0.000 0.473 206 Y N 1.384 121.638 120.300 -0.076 0.000 2.397 206 Y HA 0.452 5.002 4.550 -0.000 0.000 0.335 206 Y C -0.755 175.124 175.900 -0.036 0.000 1.213 206 Y CA -0.484 57.428 58.100 -0.313 0.000 1.391 206 Y CB 0.538 38.755 38.460 -0.406 0.000 1.293 206 Y HN 0.338 nan 8.280 nan 0.000 0.557 207 V N 6.349 125.705 119.914 -0.929 0.000 2.656 207 V HA 0.172 4.292 4.120 -0.000 0.000 0.307 207 V C 0.529 176.153 176.094 -0.784 0.000 1.051 207 V CA -0.837 61.173 62.300 -0.483 0.000 0.893 207 V CB 1.845 33.688 31.823 0.033 0.000 0.999 207 V HN 0.858 nan 8.190 nan 0.000 0.426 208 E N 2.793 122.803 120.200 -0.318 0.000 2.086 208 E HA -0.190 4.159 4.350 -0.000 0.000 0.200 208 E C 0.525 177.088 176.600 -0.061 0.000 1.012 208 E CA 1.493 57.824 56.400 -0.115 0.000 0.812 208 E CB -0.046 29.654 29.700 -0.000 0.000 0.743 208 E HN 0.784 nan 8.360 nan 0.000 0.453 209 K N -2.332 118.043 120.400 -0.041 0.000 2.482 209 K HA 0.582 4.902 4.320 -0.000 0.000 0.251 209 K C 0.486 177.110 176.600 0.041 0.000 0.936 209 K CA -0.232 56.067 56.287 0.020 0.000 0.791 209 K CB 2.229 34.748 32.500 0.032 0.000 1.213 209 K HN 0.036 nan 8.250 nan 0.000 0.428 210 G N 1.909 110.750 108.800 0.068 0.000 2.176 210 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.232 210 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.232 210 G C 0.334 175.285 174.900 0.085 0.000 0.986 210 G CA 0.166 45.307 45.100 0.067 0.000 0.643 210 G HN 0.656 nan 8.290 nan 0.000 0.522 211 F N 1.820 121.747 119.950 -0.040 0.000 2.192 211 F HA -0.049 4.478 4.527 0.000 0.000 0.301 211 F C 2.407 178.221 175.800 0.022 0.000 1.079 211 F CA 2.545 60.530 58.000 -0.025 0.000 1.303 211 F CB -0.015 38.953 39.000 -0.054 0.000 1.024 211 F HN 0.442 nan 8.300 nan 0.000 0.494 212 E N -0.167 120.065 120.200 0.053 0.000 2.130 212 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 212 E C 2.233 178.764 176.600 -0.116 0.000 0.998 212 E CA 1.579 57.961 56.400 -0.031 0.000 0.806 212 E CB -0.276 29.446 29.700 0.036 0.000 0.738 212 E HN 0.499 nan 8.360 nan 0.000 0.459 213 R N 0.300 120.746 120.500 -0.089 0.000 2.119 213 R HA 0.015 4.355 4.340 -0.000 0.000 0.222 213 R C 2.430 178.652 176.300 -0.131 0.000 1.088 213 R CA 0.623 56.673 56.100 -0.082 0.000 0.984 213 R CB -0.154 30.125 30.300 -0.036 0.000 0.884 213 R HN 0.155 nan 8.270 nan 0.000 0.447 214 I N 0.112 120.562 120.570 -0.199 0.000 2.163 214 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 214 I C 2.100 178.039 176.117 -0.295 0.000 1.085 214 I CA 1.309 62.466 61.300 -0.238 0.000 1.347 214 I CB -0.363 37.456 38.000 -0.302 0.000 1.044 214 I HN -0.026 nan 8.210 nan 0.000 0.408 215 V N 1.078 120.733 119.914 -0.431 0.000 2.295 215 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 215 V C 2.709 178.693 176.094 -0.184 0.000 1.049 215 V CA 2.128 64.237 62.300 -0.319 0.000 1.024 215 V CB -1.040 30.593 31.823 -0.316 0.000 0.648 215 V HN 0.518 nan 8.190 nan 0.000 0.447 216 A N 0.310 123.040 122.820 -0.151 0.000 1.930 216 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 216 A C 2.273 179.805 177.584 -0.087 0.000 1.175 216 A CA 1.744 53.721 52.037 -0.100 0.000 0.627 216 A CB -0.937 18.017 19.000 -0.077 0.000 0.815 216 A HN 0.563 nan 8.150 nan 0.000 0.443 217 G N -1.990 106.755 108.800 -0.090 0.000 2.920 217 G HA2 0.162 4.122 3.960 -0.000 0.000 0.208 217 G HA3 0.162 4.122 3.960 -0.000 0.000 0.208 217 G C 0.444 175.300 174.900 -0.073 0.000 1.159 217 G CA 0.736 45.794 45.100 -0.071 0.000 0.784 217 G HN 0.518 nan 8.290 nan 0.000 0.535 218 C N 1.866 121.112 119.300 -0.090 0.000 2.281 218 C HA 0.607 5.067 4.460 -0.000 0.000 0.325 218 C C -1.390 173.550 174.990 -0.082 0.000 1.282 218 C CA -2.181 56.787 59.018 -0.085 0.000 1.640 218 C CB 1.501 29.181 27.740 -0.099 0.000 2.288 218 C HN 0.181 nan 8.230 nan 0.000 0.507 219 P HA 0.060 nan 4.420 nan 0.000 0.249 219 P C 0.001 177.257 177.300 -0.075 0.000 1.241 219 P CA 0.760 63.821 63.100 -0.066 0.000 0.781 219 P CB -0.293 31.377 31.700 -0.050 0.000 1.088 220 V N -6.045 113.818 119.914 -0.085 0.000 3.160 220 V HA 0.717 4.837 4.120 -0.000 0.000 0.310 220 V C -3.157 172.860 176.094 -0.129 0.000 1.181 220 V CA -3.393 58.847 62.300 -0.099 0.000 1.047 220 V CB 1.338 33.119 31.823 -0.070 0.000 1.068 220 V HN -0.385 nan 8.190 nan 0.000 0.441 221 P HA 0.334 nan 4.420 nan 0.000 0.265 221 P C -0.661 176.580 177.300 -0.100 0.000 1.193 221 P CA 0.441 63.395 63.100 -0.243 0.000 0.765 221 P CB 0.208 31.576 31.700 -0.554 0.000 0.823 222 I N 3.043 123.575 120.570 -0.063 0.000 2.441 222 I HA 0.337 4.507 4.170 -0.000 0.000 0.295 222 I C -0.187 175.977 176.117 0.078 0.000 0.994 222 I CA -0.907 60.395 61.300 0.003 0.000 1.144 222 I CB 1.907 39.891 38.000 -0.027 0.000 1.314 222 I HN -0.010 nan 8.210 nan 0.000 0.445 223 V N 6.484 126.449 119.914 0.084 0.000 2.680 223 V HA 0.471 4.591 4.120 -0.000 0.000 0.309 223 V C -0.144 175.963 176.094 0.023 0.000 1.052 223 V CA -0.677 61.670 62.300 0.078 0.000 0.908 223 V CB 2.346 34.217 31.823 0.080 0.000 1.001 223 V HN 0.574 nan 8.190 nan 0.000 0.431 224 I N 1.841 122.415 120.570 0.008 0.000 2.498 224 I HA 0.923 5.093 4.170 -0.000 0.000 0.301 224 I C 0.275 176.328 176.117 -0.107 0.000 0.984 224 I CA -0.358 60.911 61.300 -0.051 0.000 1.204 224 I CB 1.598 39.571 38.000 -0.045 0.000 1.362 224 I HN 0.606 nan 8.210 nan 0.000 0.471 225 A N 3.850 126.539 122.820 -0.218 0.000 2.316 225 A HA 0.601 4.921 4.320 -0.000 0.000 0.284 225 A C 1.226 178.799 177.584 -0.019 0.000 1.115 225 A CA -0.028 51.899 52.037 -0.183 0.000 0.812 225 A CB 0.669 19.398 19.000 -0.452 0.000 1.064 225 A HN 1.060 nan 8.150 nan 0.000 0.489 226 G N 0.736 109.562 108.800 0.043 0.000 2.408 226 G HA2 0.400 4.360 3.960 -0.000 0.000 0.217 226 G HA3 0.400 4.360 3.960 -0.000 0.000 0.217 226 G C 1.155 176.130 174.900 0.126 0.000 1.150 226 G CA 0.966 46.102 45.100 0.060 0.000 0.776 226 G HN 2.313 nan 8.290 nan 0.000 0.542 227 G N 0.054 108.989 108.800 0.225 0.000 2.750 227 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.228 227 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.228 227 G C 0.136 175.109 174.900 0.123 0.000 1.367 227 G CA 0.029 45.272 45.100 0.239 0.000 0.871 227 G HN 1.088 nan 8.290 nan 0.000 0.560 228 K N -0.187 120.266 120.400 0.088 0.000 2.455 228 K HA 0.425 4.745 4.320 -0.000 0.000 0.269 228 K C 0.510 177.112 176.600 0.004 0.000 0.972 228 K CA 0.273 56.586 56.287 0.043 0.000 0.938 228 K CB 0.430 32.952 32.500 0.036 0.000 0.931 228 K HN 0.603 nan 8.250 nan 0.000 0.507 229 K N 2.073 122.459 120.400 -0.023 0.000 2.472 229 K HA 0.070 4.390 4.320 -0.000 0.000 0.280 229 K C -1.003 175.580 176.600 -0.028 0.000 1.028 229 K CA 0.453 56.712 56.287 -0.047 0.000 1.045 229 K CB -0.017 32.451 32.500 -0.054 0.000 0.902 229 K HN 0.606 nan 8.250 nan 0.000 0.478 230 L N 6.113 127.314 121.223 -0.037 0.000 2.301 230 L HA 0.549 4.889 4.340 -0.000 0.000 0.264 230 L C -2.079 174.768 176.870 -0.038 0.000 1.016 230 L CA -2.836 51.985 54.840 -0.031 0.000 0.821 230 L CB 1.962 44.003 42.059 -0.031 0.000 1.346 230 L HN 0.576 nan 8.230 nan 0.000 0.429 231 P HA 0.028 nan 4.420 nan 0.000 0.266 231 P C -0.076 177.187 177.300 -0.060 0.000 1.195 231 P CA 0.028 63.110 63.100 -0.030 0.000 0.768 231 P CB 0.664 32.342 31.700 -0.036 0.000 0.838 232 E N 1.912 122.081 120.200 -0.051 0.000 2.136 232 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 232 E C 1.912 178.445 176.600 -0.112 0.000 1.019 232 E CA 1.569 57.889 56.400 -0.133 0.000 0.819 232 E CB -0.313 29.194 29.700 -0.323 0.000 0.739 232 E HN 0.378 nan 8.360 nan 0.000 0.458 233 R N 0.421 120.811 120.500 -0.184 0.000 2.092 233 R HA -0.123 4.216 4.340 -0.000 0.000 0.231 233 R C 1.921 178.095 176.300 -0.209 0.000 1.119 233 R CA 1.412 57.291 56.100 -0.368 0.000 0.970 233 R CB 0.016 29.768 30.300 -0.912 0.000 0.864 233 R HN 0.238 nan 8.270 nan 0.000 0.440 234 E N -0.305 119.799 120.200 -0.161 0.000 2.106 234 E HA -0.146 4.203 4.350 -0.000 0.000 0.192 234 E C 1.892 178.443 176.600 -0.083 0.000 0.984 234 E CA 1.005 57.342 56.400 -0.106 0.000 0.806 234 E CB -0.031 29.623 29.700 -0.077 0.000 0.750 234 E HN 0.408 nan 8.360 nan 0.000 0.458 235 A N 1.188 123.958 122.820 -0.083 0.000 1.902 235 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 235 A C 2.168 179.708 177.584 -0.072 0.000 1.181 235 A CA 1.047 53.038 52.037 -0.075 0.000 0.623 235 A CB -0.635 18.315 19.000 -0.083 0.000 0.818 235 A HN 0.141 nan 8.150 nan 0.000 0.443 236 L N -0.783 120.402 121.223 -0.063 0.000 2.131 236 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 236 L C 2.686 179.556 176.870 0.001 0.000 1.092 236 L CA 1.164 55.992 54.840 -0.020 0.000 0.759 236 L CB -0.498 41.570 42.059 0.015 0.000 0.903 236 L HN 0.377 nan 8.230 nan 0.000 0.435 237 E N 0.061 120.237 120.200 -0.040 0.000 2.051 237 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 237 E C 2.148 178.718 176.600 -0.050 0.000 0.991 237 E CA 1.355 57.739 56.400 -0.026 0.000 0.799 237 E CB -0.165 29.495 29.700 -0.068 0.000 0.748 237 E HN 0.434 nan 8.360 nan 0.000 0.449 238 M N 0.091 119.611 119.600 -0.133 0.000 2.080 238 M HA -0.229 4.251 4.480 -0.000 0.000 0.260 238 M C 2.422 178.494 176.300 -0.381 0.000 1.068 238 M CA 1.588 56.697 55.300 -0.317 0.000 1.109 238 M CB -0.196 32.282 32.600 -0.204 0.000 1.342 238 M HN 0.182 nan 8.290 nan 0.000 0.405 239 C N -0.529 118.658 119.300 -0.188 0.000 2.413 239 C HA -0.225 4.235 4.460 -0.000 0.000 0.277 239 C C 2.251 177.158 174.990 -0.139 0.000 1.228 239 C CA 1.106 60.029 59.018 -0.158 0.000 1.731 239 C CB -1.623 26.074 27.740 -0.072 0.000 2.042 239 C HN 0.895 nan 8.230 nan 0.000 0.468 240 W N 1.222 122.412 121.300 -0.184 0.000 2.304 240 W HA -0.241 4.419 4.660 0.000 0.000 0.315 240 W C 2.550 178.975 176.519 -0.157 0.000 1.233 240 W CA 1.889 59.154 57.345 -0.134 0.000 1.261 240 W CB -0.328 29.076 29.460 -0.092 0.000 1.150 240 W HN 0.322 nan 8.180 nan 0.000 0.494 241 Q N 0.077 119.899 119.800 0.036 0.000 2.050 241 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 241 Q C 2.393 178.208 176.000 -0.309 0.000 0.980 241 Q CA 2.078 57.815 55.803 -0.111 0.000 0.840 241 Q CB -1.524 27.078 28.738 -0.226 0.000 0.898 241 Q HN 0.451 nan 8.270 nan 0.000 0.424 242 A N 1.195 123.698 122.820 -0.528 0.000 1.883 242 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 242 A C 2.106 179.625 177.584 -0.108 0.000 1.186 242 A CA 1.377 53.189 52.037 -0.375 0.000 0.624 242 A CB -0.560 18.157 19.000 -0.472 0.000 0.822 242 A HN 0.265 nan 8.150 nan 0.000 0.444 243 I N 0.318 120.749 120.570 -0.231 0.000 2.142 243 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 243 I C 2.202 178.145 176.117 -0.290 0.000 1.078 243 I CA 2.205 63.365 61.300 -0.232 0.000 1.343 243 I CB -1.594 36.227 38.000 -0.299 0.000 1.046 243 I HN 0.430 nan 8.210 nan 0.000 0.405 244 D N 0.626 120.706 120.400 -0.532 0.000 2.190 244 D HA -0.235 4.405 4.640 -0.000 0.000 0.200 244 D C 1.937 178.106 176.300 -0.218 0.000 0.992 244 D CA 1.274 54.936 54.000 -0.563 0.000 0.854 244 D CB 0.042 40.181 40.800 -1.101 0.000 0.936 244 D HN 0.392 nan 8.370 nan 0.000 0.462 245 Q N -1.542 118.220 119.800 -0.063 0.000 2.320 245 Q HA 0.280 4.620 4.340 -0.000 0.000 0.201 245 Q C 0.987 177.045 176.000 0.095 0.000 0.910 245 Q CA 0.407 56.271 55.803 0.102 0.000 0.946 245 Q CB 0.894 29.833 28.738 0.336 0.000 1.062 245 Q HN 0.393 nan 8.270 nan 0.000 0.503 246 G N 0.031 108.849 108.800 0.030 0.000 2.184 246 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.206 246 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.206 246 G C 0.277 175.185 174.900 0.014 0.000 0.995 246 G CA -0.266 44.828 45.100 -0.009 0.000 0.651 246 G HN 0.488 nan 8.290 nan 0.000 0.511 247 A N 0.372 123.270 122.820 0.129 0.000 2.507 247 A HA 0.623 4.942 4.320 -0.000 0.000 0.235 247 A C 1.444 179.043 177.584 0.024 0.000 1.070 247 A CA 1.334 53.449 52.037 0.131 0.000 0.768 247 A CB 0.378 19.518 19.000 0.232 0.000 1.011 247 A HN 0.975 nan 8.150 nan 0.000 0.502 248 S N 0.104 115.822 115.700 0.030 0.000 2.556 248 S HA 0.464 4.934 4.470 -0.000 0.000 0.216 248 S C 0.703 175.393 174.600 0.150 0.000 0.970 248 S CA 0.496 58.717 58.200 0.034 0.000 0.912 248 S CB -0.133 63.009 63.200 -0.097 0.000 0.790 248 S HN 1.624 nan 8.310 nan 0.000 0.504 249 G N 0.638 109.491 108.800 0.089 0.000 2.313 249 G HA2 0.406 4.366 3.960 -0.000 0.000 0.296 249 G HA3 0.406 4.366 3.960 -0.000 0.000 0.296 249 G C -1.625 173.272 174.900 -0.004 0.000 1.356 249 G CA -0.148 44.966 45.100 0.024 0.000 0.833 249 G HN 0.597 nan 8.290 nan 0.000 0.552 250 V N -2.312 117.579 119.914 -0.039 0.000 2.962 250 V HA 0.897 5.017 4.120 -0.000 0.000 0.313 250 V C -1.563 174.517 176.094 -0.023 0.000 1.099 250 V CA -0.755 61.522 62.300 -0.038 0.000 0.971 250 V CB 2.314 34.102 31.823 -0.058 0.000 1.028 250 V HN 0.871 nan 8.190 nan 0.000 0.430 251 D N 3.845 124.236 120.400 -0.016 0.000 2.378 251 D HA 0.440 5.080 4.640 -0.000 0.000 0.265 251 D C -0.574 175.750 176.300 0.040 0.000 1.229 251 D CA -0.240 53.767 54.000 0.012 0.000 0.914 251 D CB 1.106 41.900 40.800 -0.009 0.000 1.140 251 D HN 0.709 nan 8.370 nan 0.000 0.516 252 M N 1.552 121.187 119.600 0.058 0.000 2.274 252 M HA 0.513 4.993 4.480 -0.000 0.000 0.344 252 M C 1.118 177.502 176.300 0.139 0.000 1.161 252 M CA -0.112 55.226 55.300 0.062 0.000 1.126 252 M CB 2.011 34.619 32.600 0.014 0.000 1.522 252 M HN 0.425 nan 8.290 nan 0.000 0.461 253 G N 1.036 109.898 108.800 0.103 0.000 2.446 253 G HA2 0.163 4.123 3.960 -0.000 0.000 0.202 253 G HA3 0.163 4.123 3.960 -0.000 0.000 0.202 253 G C 1.065 175.500 174.900 -0.776 0.000 1.842 253 G CA -0.210 44.964 45.100 0.123 0.000 0.703 253 G HN 0.666 nan 8.290 nan 0.000 0.731 254 R N 0.746 120.752 120.500 -0.823 0.000 2.113 254 R HA -0.093 4.247 4.340 -0.000 0.000 0.244 254 R C 2.098 178.019 176.300 -0.632 0.000 1.142 254 R CA 1.538 57.025 56.100 -1.022 0.000 0.953 254 R CB -0.451 29.618 30.300 -0.384 0.000 0.860 254 R HN 0.243 nan 8.270 nan 0.000 0.438 255 N N 0.432 118.938 118.700 -0.323 0.000 2.513 255 N HA -0.123 4.617 4.740 -0.000 0.000 0.187 255 N C 1.538 176.944 175.510 -0.173 0.000 1.056 255 N CA 1.103 54.037 53.050 -0.193 0.000 0.907 255 N CB 0.087 38.507 38.487 -0.112 0.000 0.954 255 N HN 0.349 nan 8.380 nan 0.000 0.445 256 I N -0.783 119.655 120.570 -0.220 0.000 3.132 256 I HA -0.062 4.108 4.170 -0.000 0.000 0.255 256 I C 1.509 177.593 176.117 -0.055 0.000 1.118 256 I CA 0.144 61.392 61.300 -0.086 0.000 1.463 256 I CB -0.141 37.871 38.000 0.020 0.000 1.356 256 I HN -0.080 nan 8.210 nan 0.000 0.463 257 F N 0.621 120.578 119.950 0.011 0.000 2.661 257 F HA 0.120 4.647 4.527 -0.000 0.000 0.298 257 F C 1.913 177.693 175.800 -0.033 0.000 1.137 257 F CA 0.481 58.469 58.000 -0.020 0.000 1.454 257 F CB -1.007 37.974 39.000 -0.032 0.000 1.103 257 F HN 0.011 nan 8.300 nan 0.000 0.577 258 Q N 0.581 120.311 119.800 -0.117 0.000 2.319 258 Q HA 0.123 4.463 4.340 -0.000 0.000 0.202 258 Q C 0.866 176.847 176.000 -0.031 0.000 0.896 258 Q CA -0.022 55.763 55.803 -0.030 0.000 0.942 258 Q CB 0.285 28.963 28.738 -0.099 0.000 1.083 258 Q HN 0.418 nan 8.270 nan 0.000 0.510 259 S N 0.160 115.842 115.700 -0.031 0.000 2.603 259 S HA 0.001 4.471 4.470 -0.000 0.000 0.268 259 S C 0.598 175.192 174.600 -0.009 0.000 1.317 259 S CA -0.528 57.676 58.200 0.007 0.000 1.012 259 S CB 0.820 64.044 63.200 0.040 0.000 0.926 259 S HN 0.101 nan 8.310 nan 0.000 0.539 260 D N 0.681 121.061 120.400 -0.034 0.000 2.277 260 D HA 0.022 4.661 4.640 -0.000 0.000 0.208 260 D C 0.058 176.015 176.300 -0.572 0.000 0.962 260 D CA 1.046 54.880 54.000 -0.276 0.000 0.865 260 D CB -0.061 40.547 40.800 -0.320 0.000 0.939 260 D HN 0.624 nan 8.370 nan 0.000 0.510 261 H N -0.444 118.690 119.070 0.106 0.000 2.380 261 H HA 0.158 4.714 4.556 -0.000 0.000 0.231 261 H C -1.738 173.664 175.328 0.123 0.000 1.415 261 H CA -1.225 54.871 56.048 0.081 0.000 1.433 261 H CB 1.673 31.439 29.762 0.007 0.000 1.544 261 H HN 0.030 nan 8.280 nan 0.000 0.503 262 P HA -0.131 nan 4.420 nan 0.000 0.216 262 P C 1.674 179.010 177.300 0.061 0.000 1.153 262 P CA 0.584 63.735 63.100 0.084 0.000 0.848 262 P CB 0.552 32.284 31.700 0.053 0.000 0.787 263 V N 0.876 120.796 119.914 0.010 0.000 2.343 263 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 263 V C 2.841 178.884 176.094 -0.086 0.000 1.051 263 V CA 2.290 64.515 62.300 -0.124 0.000 1.036 263 V CB -1.713 29.988 31.823 -0.203 0.000 0.654 263 V HN 0.114 nan 8.190 nan 0.000 0.451 264 A N -0.603 122.238 122.820 0.037 0.000 1.898 264 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 264 A C 2.147 179.871 177.584 0.234 0.000 1.181 264 A CA 2.174 54.263 52.037 0.087 0.000 0.620 264 A CB -0.538 18.465 19.000 0.006 0.000 0.819 264 A HN 0.456 nan 8.150 nan 0.000 0.442 265 M N -0.237 119.533 119.600 0.284 0.000 2.108 265 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 265 M C 2.037 178.379 176.300 0.070 0.000 1.066 265 M CA 1.815 57.193 55.300 0.130 0.000 1.107 265 M CB -0.691 31.931 32.600 0.037 0.000 1.356 265 M HN 0.432 nan 8.290 nan 0.000 0.406 266 M N -0.683 118.956 119.600 0.064 0.000 2.117 266 M HA -0.231 4.249 4.480 -0.000 0.000 0.262 266 M C 2.007 178.352 176.300 0.075 0.000 1.065 266 M CA 1.700 57.039 55.300 0.065 0.000 1.114 266 M CB -0.502 32.143 32.600 0.075 0.000 1.361 266 M HN 0.198 nan 8.290 nan 0.000 0.408 267 K N 0.455 120.887 120.400 0.054 0.000 2.097 267 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 267 K C 2.131 178.794 176.600 0.106 0.000 1.049 267 K CA 1.454 57.788 56.287 0.077 0.000 0.933 267 K CB -0.313 32.210 32.500 0.038 0.000 0.717 267 K HN 0.298 nan 8.250 nan 0.000 0.442 268 A N 1.120 124.004 122.820 0.106 0.000 1.858 268 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 268 A C 2.406 180.045 177.584 0.091 0.000 1.190 268 A CA 1.503 53.605 52.037 0.109 0.000 0.617 268 A CB -0.800 18.267 19.000 0.113 0.000 0.827 268 A HN 0.067 nan 8.150 nan 0.000 0.443 269 V N 0.236 120.187 119.914 0.062 0.000 2.392 269 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 269 V C 2.682 178.800 176.094 0.041 0.000 1.059 269 V CA 2.270 64.592 62.300 0.037 0.000 1.051 269 V CB -0.920 30.915 31.823 0.020 0.000 0.658 269 V HN 0.608 nan 8.190 nan 0.000 0.455 270 Q N -0.495 119.356 119.800 0.085 0.000 2.084 270 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 270 Q C 2.487 178.558 176.000 0.118 0.000 0.978 270 Q CA 1.799 57.674 55.803 0.121 0.000 0.844 270 Q CB -0.384 28.467 28.738 0.188 0.000 0.898 270 Q HN 0.689 nan 8.270 nan 0.000 0.426 271 A N 0.467 123.400 122.820 0.188 0.000 1.883 271 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 271 A C 2.359 180.041 177.584 0.165 0.000 1.186 271 A CA 1.571 53.764 52.037 0.260 0.000 0.624 271 A CB -0.840 18.291 19.000 0.217 0.000 0.822 271 A HN 0.216 nan 8.150 nan 0.000 0.444 272 V N -0.525 119.458 119.914 0.116 0.000 2.287 272 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 272 V C 2.551 178.634 176.094 -0.019 0.000 1.053 272 V CA 2.180 64.538 62.300 0.098 0.000 1.027 272 V CB -0.821 31.061 31.823 0.099 0.000 0.646 272 V HN 0.377 nan 8.190 nan 0.000 0.447 273 V N -0.949 118.904 119.914 -0.103 0.000 2.346 273 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 273 V C 2.254 178.141 176.094 -0.345 0.000 1.037 273 V CA 1.823 63.968 62.300 -0.258 0.000 1.029 273 V CB -0.672 30.945 31.823 -0.343 0.000 0.663 273 V HN 0.610 nan 8.190 nan 0.000 0.454 274 H N -1.566 117.372 119.070 -0.219 0.000 2.553 274 H HA 0.181 4.737 4.556 -0.000 0.000 0.276 274 H C 1.299 176.420 175.328 -0.345 0.000 0.979 274 H CA 0.893 56.724 56.048 -0.362 0.000 1.268 274 H CB 0.374 29.775 29.762 -0.602 0.000 1.450 274 H HN 0.489 nan 8.280 nan 0.000 0.527 275 H N 0.280 119.432 119.070 0.136 0.000 2.674 275 H HA 0.150 4.706 4.556 -0.000 0.000 0.274 275 H C 0.305 175.682 175.328 0.082 0.000 1.121 275 H CA -0.334 55.775 56.048 0.101 0.000 1.132 275 H CB 0.429 30.249 29.762 0.098 0.000 1.606 275 H HN 0.169 nan 8.280 nan 0.000 0.558 276 N N 1.421 120.206 118.700 0.141 0.000 2.708 276 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 276 N C -0.097 175.534 175.510 0.201 0.000 1.123 276 N CA 0.699 53.827 53.050 0.129 0.000 0.739 276 N CB -0.541 38.010 38.487 0.107 0.000 1.113 276 N HN 0.444 nan 8.380 nan 0.000 0.561 277 E N 0.723 121.052 120.200 0.214 0.000 2.415 277 E HA 0.066 4.416 4.350 -0.000 0.000 0.262 277 E C 0.903 177.683 176.600 0.301 0.000 1.038 277 E CA 0.235 56.762 56.400 0.212 0.000 0.921 277 E CB 0.519 30.328 29.700 0.181 0.000 0.950 277 E HN 0.379 nan 8.360 nan 0.000 0.438 278 T N -1.180 113.487 114.554 0.188 0.000 2.868 278 T HA 0.358 4.708 4.350 -0.000 0.000 0.292 278 T C 1.351 176.032 174.700 -0.033 0.000 1.028 278 T CA -0.198 61.911 62.100 0.015 0.000 1.059 278 T CB 1.286 70.090 68.868 -0.107 0.000 0.991 278 T HN 0.388 nan 8.240 nan 0.000 0.531 279 A N 1.658 124.313 122.820 -0.275 0.000 1.927 279 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 279 A C 2.046 179.609 177.584 -0.035 0.000 1.185 279 A CA 2.059 54.021 52.037 -0.125 0.000 0.639 279 A CB -1.037 17.814 19.000 -0.249 0.000 0.820 279 A HN 0.925 nan 8.150 nan 0.000 0.451 280 D N -0.790 119.564 120.400 -0.077 0.000 2.077 280 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 280 D C 2.241 178.586 176.300 0.074 0.000 0.986 280 D CA 0.966 54.969 54.000 0.005 0.000 0.829 280 D CB -0.377 40.399 40.800 -0.040 0.000 0.983 280 D HN 0.247 nan 8.370 nan 0.000 0.453 281 R N 0.883 121.408 120.500 0.043 0.000 2.103 281 R HA -0.087 4.253 4.340 -0.000 0.000 0.242 281 R C 2.222 178.574 176.300 0.086 0.000 1.142 281 R CA 1.138 57.273 56.100 0.058 0.000 0.960 281 R CB -0.871 29.461 30.300 0.053 0.000 0.858 281 R HN 0.153 nan 8.270 nan 0.000 0.439 282 A N 0.458 123.342 122.820 0.106 0.000 1.892 282 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 282 A C 2.112 179.794 177.584 0.163 0.000 1.188 282 A CA 1.570 53.684 52.037 0.129 0.000 0.631 282 A CB -0.907 18.173 19.000 0.134 0.000 0.822 282 A HN 0.424 nan 8.150 nan 0.000 0.447 283 Y N 0.768 121.101 120.300 0.055 0.000 2.274 283 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 283 Y C 2.243 178.224 175.900 0.135 0.000 1.145 283 Y CA 2.077 60.235 58.100 0.097 0.000 1.203 283 Y CB -0.253 38.232 38.460 0.042 0.000 0.984 283 Y HN 0.518 nan 8.280 nan 0.000 0.533 284 E N -0.373 119.864 120.200 0.061 0.000 2.072 284 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 284 E C 2.217 178.776 176.600 -0.068 0.000 0.985 284 E CA 0.942 57.322 56.400 -0.034 0.000 0.801 284 E CB -0.333 29.377 29.700 0.018 0.000 0.750 284 E HN 0.337 nan 8.360 nan 0.000 0.452 285 L N 0.716 121.935 121.223 -0.007 0.000 2.043 285 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 285 L C 2.341 179.196 176.870 -0.025 0.000 1.075 285 L CA 1.886 56.723 54.840 -0.004 0.000 0.752 285 L CB -0.647 41.440 42.059 0.046 0.000 0.891 285 L HN 0.259 nan 8.230 nan 0.000 0.432 286 Y N 0.617 120.827 120.300 -0.149 0.000 2.097 286 Y HA -0.271 4.278 4.550 -0.000 0.000 0.282 286 Y C 2.520 178.251 175.900 -0.283 0.000 1.152 286 Y CA 1.912 59.890 58.100 -0.203 0.000 1.136 286 Y CB -0.561 37.757 38.460 -0.236 0.000 0.975 286 Y HN 0.136 nan 8.280 nan 0.000 0.498 287 L N 0.087 120.990 121.223 -0.533 0.000 2.191 287 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 287 L C 2.358 178.979 176.870 -0.415 0.000 1.103 287 L CA 1.482 55.971 54.840 -0.585 0.000 0.769 287 L CB -0.779 41.032 42.059 -0.413 0.000 0.908 287 L HN 0.356 nan 8.230 nan 0.000 0.438 288 S N -1.590 113.940 115.700 -0.283 0.000 2.660 288 S HA 0.041 4.510 4.470 -0.000 0.000 0.228 288 S C 0.372 174.844 174.600 -0.214 0.000 0.966 288 S CA 0.206 58.284 58.200 -0.203 0.000 0.940 288 S CB -0.199 62.926 63.200 -0.125 0.000 0.773 288 S HN 0.410 nan 8.310 nan 0.000 0.535 289 E N 0.000 120.013 120.200 -0.312 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.223 56.400 -0.295 0.000 0.976 289 E CB 0.000 29.587 29.700 -0.189 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440