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 3gnd_1_D 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 0.000 174.897 174.900 -0.004 0.000 0.946 10 G CA 0.000 45.107 45.100 0.012 0.000 0.502 11 K N 0.476 120.883 120.400 0.012 0.000 2.318 11 K HA 0.550 4.869 4.320 -0.000 0.000 0.249 11 K C -1.772 174.802 176.600 -0.043 0.000 0.942 11 K CA -0.960 55.292 56.287 -0.060 0.000 0.808 11 K CB 2.509 34.972 32.500 -0.061 0.000 1.189 11 K HN 0.045 nan 8.250 nan 0.000 0.428 12 D N 2.030 122.333 120.400 -0.161 0.000 2.454 12 D HA 0.224 4.864 4.640 -0.000 0.000 0.247 12 D C -0.553 175.650 176.300 -0.160 0.000 1.129 12 D CA -0.509 53.447 54.000 -0.073 0.000 0.877 12 D CB 0.356 41.129 40.800 -0.046 0.000 1.082 12 D HN 0.348 nan 8.370 nan 0.000 0.537 13 F N 1.821 121.772 119.950 0.002 0.000 2.773 13 F HA 0.232 4.758 4.527 -0.000 0.000 0.304 13 F C 1.469 177.271 175.800 0.003 0.000 1.129 13 F CA -0.293 57.709 58.000 0.002 0.000 1.378 13 F CB -0.109 38.891 39.000 0.001 0.000 1.095 13 F HN 0.300 nan 8.300 nan 0.000 0.565 14 R N 1.255 121.829 120.500 0.125 0.000 2.955 14 R HA -0.239 4.101 4.340 -0.000 0.000 0.239 14 R C 1.104 177.459 176.300 0.093 0.000 0.848 14 R CA 0.728 56.878 56.100 0.083 0.000 0.586 14 R CB -1.240 29.087 30.300 0.045 0.000 1.098 14 R HN 0.439 nan 8.270 nan 0.000 0.499 15 T N -2.876 111.740 114.554 0.102 0.000 3.160 15 T HA -0.080 4.269 4.350 -0.000 0.000 0.257 15 T C 0.970 175.696 174.700 0.043 0.000 1.147 15 T CA 0.861 63.004 62.100 0.071 0.000 1.064 15 T CB -0.008 68.890 68.868 0.050 0.000 0.949 15 T HN 0.581 nan 8.240 nan 0.000 0.526 16 D N 0.118 120.543 120.400 0.041 0.000 2.340 16 D HA 0.039 4.679 4.640 -0.000 0.000 0.220 16 D C 0.886 177.202 176.300 0.027 0.000 1.039 16 D CA 0.150 54.167 54.000 0.028 0.000 0.866 16 D CB -0.131 40.684 40.800 0.025 0.000 0.913 16 D HN 0.547 nan 8.370 nan 0.000 0.523 17 Q N 0.842 120.661 119.800 0.032 0.000 2.490 17 Q HA 0.336 4.676 4.340 -0.000 0.000 0.255 17 Q C -2.687 173.332 176.000 0.032 0.000 0.997 17 Q CA -1.970 53.850 55.803 0.029 0.000 0.709 17 Q CB 1.527 30.281 28.738 0.028 0.000 1.255 17 Q HN -0.054 nan 8.270 nan 0.000 0.486 18 P HA -0.041 nan 4.420 nan 0.000 0.269 18 P C -1.049 176.269 177.300 0.029 0.000 1.209 18 P CA -0.225 62.891 63.100 0.028 0.000 0.776 18 P CB 0.557 32.270 31.700 0.022 0.000 0.876 19 Q N 2.093 121.912 119.800 0.032 0.000 2.313 19 Q HA 0.125 4.465 4.340 -0.000 0.000 0.266 19 Q C -0.723 175.295 176.000 0.030 0.000 0.989 19 Q CA 0.264 56.087 55.803 0.033 0.000 0.890 19 Q CB 0.357 29.116 28.738 0.035 0.000 1.200 19 Q HN 0.294 nan 8.270 nan 0.000 0.396 20 K N 3.170 123.589 120.400 0.032 0.000 2.378 20 K HA 0.363 4.683 4.320 -0.000 0.000 0.252 20 K C -1.092 175.531 176.600 0.038 0.000 0.931 20 K CA -0.973 55.333 56.287 0.032 0.000 0.794 20 K CB 1.352 33.869 32.500 0.028 0.000 1.181 20 K HN 0.613 nan 8.250 nan 0.000 0.425 21 N N 2.178 120.903 118.700 0.040 0.000 2.513 21 N HA 0.150 4.890 4.740 -0.000 0.000 0.268 21 N C -0.309 175.234 175.510 0.056 0.000 1.180 21 N CA 0.054 53.135 53.050 0.051 0.000 0.948 21 N CB 0.480 38.997 38.487 0.050 0.000 1.083 21 N HN 0.408 nan 8.380 nan 0.000 0.455 22 I N 3.432 124.044 120.570 0.070 0.000 2.396 22 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 22 I C -1.552 174.619 176.117 0.090 0.000 1.056 22 I CA -1.566 59.777 61.300 0.073 0.000 1.365 22 I CB 0.367 38.414 38.000 0.079 0.000 1.407 22 I HN 0.254 nan 8.210 nan 0.000 0.509 23 P HA 0.054 nan 4.420 nan 0.000 0.269 23 P C -0.873 176.502 177.300 0.124 0.000 1.209 23 P CA -0.141 63.009 63.100 0.083 0.000 0.776 23 P CB 0.363 32.087 31.700 0.040 0.000 0.876 24 F N 2.102 122.040 119.950 -0.020 0.000 2.361 24 F HA 0.245 4.772 4.527 -0.000 0.000 0.364 24 F C 1.343 177.116 175.800 -0.044 0.000 1.120 24 F CA -0.213 57.765 58.000 -0.037 0.000 1.102 24 F CB 0.895 39.865 39.000 -0.050 0.000 1.183 24 F HN 0.327 nan 8.300 nan 0.000 0.476 25 T N 2.916 117.235 114.554 -0.393 0.000 3.060 25 T HA 0.113 4.463 4.350 -0.000 0.000 0.249 25 T C 0.604 175.122 174.700 -0.303 0.000 1.079 25 T CA -0.186 61.761 62.100 -0.255 0.000 1.013 25 T CB -0.246 68.509 68.868 -0.190 0.000 0.975 25 T HN 0.365 nan 8.240 nan 0.000 0.518 26 L N 3.041 123.952 121.223 -0.521 0.000 2.584 26 L HA 0.204 4.544 4.340 -0.000 0.000 0.272 26 L C 0.572 177.314 176.870 -0.213 0.000 1.195 26 L CA -0.107 54.501 54.840 -0.386 0.000 0.920 26 L CB -0.123 41.678 42.059 -0.429 0.000 1.173 26 L HN 0.205 nan 8.230 nan 0.000 0.489 27 K N 5.164 125.433 120.400 -0.219 0.000 2.441 27 K HA 0.030 4.350 4.320 -0.000 0.000 0.273 27 K C 1.083 177.614 176.600 -0.115 0.000 1.090 27 K CA 0.996 57.190 56.287 -0.155 0.000 1.158 27 K CB -0.368 32.029 32.500 -0.173 0.000 0.847 27 K HN 1.034 nan 8.250 nan 0.000 0.483 28 G N 3.111 111.872 108.800 -0.065 0.000 2.168 28 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 28 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 28 G C 0.330 175.224 174.900 -0.010 0.000 0.997 28 G CA 0.229 45.305 45.100 -0.040 0.000 0.708 28 G HN 0.684 nan 8.290 nan 0.000 0.520 29 C N 0.253 119.574 119.300 0.036 0.000 2.976 29 C HA 0.585 5.045 4.460 -0.000 0.000 0.274 29 C C 2.142 177.240 174.990 0.179 0.000 1.487 29 C CA 0.052 59.132 59.018 0.102 0.000 1.789 29 C CB -0.112 27.744 27.740 0.193 0.000 2.771 29 C HN 0.774 nan 8.230 nan 0.000 0.551 30 G N 0.286 109.166 108.800 0.134 0.000 3.088 30 G HA2 0.371 4.331 3.960 -0.000 0.000 0.212 30 G HA3 0.371 4.331 3.960 -0.000 0.000 0.212 30 G C 0.801 175.726 174.900 0.042 0.000 1.173 30 G CA 0.882 46.066 45.100 0.141 0.000 0.779 30 G HN 0.610 nan 8.290 nan 0.000 0.540 31 A N 0.401 123.225 122.820 0.006 0.000 2.795 31 A HA 0.695 5.015 4.320 -0.000 0.000 0.282 31 A C -0.132 177.430 177.584 -0.037 0.000 0.964 31 A CA -0.367 51.661 52.037 -0.014 0.000 1.045 31 A CB 0.085 19.082 19.000 -0.005 0.000 1.174 31 A HN 0.198 nan 8.150 nan 0.000 0.493 32 L N -0.608 120.568 121.223 -0.079 0.000 2.319 32 L HA 0.482 4.822 4.340 -0.000 0.000 0.267 32 L C -0.075 176.730 176.870 -0.108 0.000 1.011 32 L CA -1.127 53.658 54.840 -0.091 0.000 0.818 32 L CB 1.556 43.547 42.059 -0.114 0.000 1.316 32 L HN 0.308 nan 8.230 nan 0.000 0.432 33 D N -0.270 120.093 120.400 -0.061 0.000 2.362 33 D HA -0.085 4.555 4.640 -0.000 0.000 0.238 33 D C 0.551 176.840 176.300 -0.018 0.000 1.212 33 D CA 0.294 54.288 54.000 -0.011 0.000 0.902 33 D CB 0.850 41.664 40.800 0.024 0.000 1.180 33 D HN 0.412 nan 8.370 nan 0.000 0.445 34 W N 2.157 123.388 121.300 -0.114 0.000 2.317 34 W HA -0.144 4.515 4.660 -0.000 0.000 0.318 34 W C 2.162 178.615 176.519 -0.110 0.000 1.227 34 W CA 2.109 59.379 57.345 -0.125 0.000 1.269 34 W CB -0.575 28.838 29.460 -0.079 0.000 1.155 34 W HN 0.562 nan 8.180 nan 0.000 0.484 35 G N 0.002 108.995 108.800 0.321 0.000 2.422 35 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 35 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 35 G C 1.449 176.326 174.900 -0.037 0.000 1.146 35 G CA 1.133 46.361 45.100 0.212 0.000 0.769 35 G HN 0.393 nan 8.290 nan 0.000 0.547 36 M N -0.163 119.398 119.600 -0.066 0.000 2.156 36 M HA 0.001 4.481 4.480 -0.000 0.000 0.264 36 M C 2.708 178.904 176.300 -0.173 0.000 1.067 36 M CA 1.265 56.511 55.300 -0.090 0.000 1.131 36 M CB -0.068 32.493 32.600 -0.065 0.000 1.368 36 M HN 0.227 nan 8.290 nan 0.000 0.416 37 Q N -0.887 118.708 119.800 -0.342 0.000 2.181 37 Q HA -0.189 4.151 4.340 -0.000 0.000 0.205 37 Q C 2.152 177.905 176.000 -0.412 0.000 0.980 37 Q CA 1.839 57.309 55.803 -0.554 0.000 0.862 37 Q CB -0.226 27.839 28.738 -1.121 0.000 0.905 37 Q HN 0.584 nan 8.270 nan 0.000 0.429 38 S N 0.469 115.847 115.700 -0.538 0.000 2.355 38 S HA -0.126 4.344 4.470 -0.000 0.000 0.222 38 S C 1.847 176.336 174.600 -0.186 0.000 1.031 38 S CA 0.837 58.731 58.200 -0.509 0.000 0.993 38 S CB 0.050 62.806 63.200 -0.739 0.000 0.859 38 S HN 0.278 nan 8.310 nan 0.000 0.453 39 R N 0.452 120.883 120.500 -0.115 0.000 2.083 39 R HA -0.014 4.326 4.340 -0.000 0.000 0.237 39 R C 2.409 178.713 176.300 0.008 0.000 1.137 39 R CA 1.686 57.764 56.100 -0.037 0.000 0.951 39 R CB -0.710 29.578 30.300 -0.021 0.000 0.851 39 R HN 0.414 nan 8.270 nan 0.000 0.434 40 L N 0.348 121.599 121.223 0.048 0.000 2.079 40 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 40 L C 2.272 179.280 176.870 0.229 0.000 1.081 40 L CA 1.181 56.133 54.840 0.187 0.000 0.752 40 L CB -0.311 41.889 42.059 0.234 0.000 0.896 40 L HN 0.155 nan 8.230 nan 0.000 0.433 41 S N -0.788 115.005 115.700 0.155 0.000 2.453 41 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 41 S C 1.951 176.590 174.600 0.065 0.000 1.005 41 S CA 0.662 58.945 58.200 0.137 0.000 0.949 41 S CB -0.122 63.139 63.200 0.103 0.000 0.774 41 S HN 0.371 nan 8.310 nan 0.000 0.510 42 R N 0.465 120.980 120.500 0.025 0.000 2.115 42 R HA 0.107 4.447 4.340 -0.000 0.000 0.226 42 R C 1.824 178.103 176.300 -0.036 0.000 1.100 42 R CA 0.975 57.072 56.100 -0.005 0.000 0.980 42 R CB -0.290 30.000 30.300 -0.016 0.000 0.875 42 R HN 0.420 nan 8.270 nan 0.000 0.445 43 I N -0.615 119.916 120.570 -0.065 0.000 2.385 43 I HA -0.078 4.092 4.170 -0.000 0.000 0.244 43 I C 0.164 176.068 176.117 -0.355 0.000 1.089 43 I CA 0.624 61.769 61.300 -0.258 0.000 1.410 43 I CB 0.162 37.924 38.000 -0.397 0.000 1.117 43 I HN -0.104 nan 8.210 nan 0.000 0.429 44 F N 2.167 122.124 119.950 0.013 0.000 2.334 44 F HA 0.247 4.774 4.527 -0.000 0.000 0.367 44 F C 0.594 176.397 175.800 0.005 0.000 1.115 44 F CA -0.983 57.022 58.000 0.008 0.000 1.116 44 F CB -0.106 38.881 39.000 -0.021 0.000 1.230 44 F HN -0.026 nan 8.300 nan 0.000 0.484 45 N N 5.769 124.572 118.700 0.171 0.000 2.236 45 N HA -0.080 4.660 4.740 -0.000 0.000 0.274 45 N C -1.725 173.829 175.510 0.073 0.000 1.339 45 N CA -0.883 52.229 53.050 0.103 0.000 0.845 45 N CB 0.956 39.507 38.487 0.107 0.000 1.091 45 N HN 0.225 nan 8.380 nan 0.000 0.489 46 P HA -0.153 nan 4.420 nan 0.000 0.218 46 P C 1.029 178.308 177.300 -0.034 0.000 1.148 46 P CA 1.375 64.457 63.100 -0.031 0.000 0.822 46 P CB 0.344 32.034 31.700 -0.016 0.000 0.784 47 K N -0.630 119.770 120.400 -0.000 0.000 1.973 47 K HA -0.062 4.258 4.320 -0.000 0.000 0.210 47 K C 2.156 178.766 176.600 0.017 0.000 1.045 47 K CA 2.298 58.589 56.287 0.007 0.000 0.937 47 K CB -1.750 30.762 32.500 0.021 0.000 0.721 47 K HN 0.287 nan 8.250 nan 0.000 0.438 48 T N -2.430 112.158 114.554 0.056 0.000 3.043 48 T HA 0.112 4.462 4.350 -0.000 0.000 0.263 48 T C 1.445 176.167 174.700 0.037 0.000 1.094 48 T CA 1.060 63.203 62.100 0.071 0.000 1.127 48 T CB -0.038 68.937 68.868 0.178 0.000 0.905 48 T HN 0.430 nan 8.240 nan 0.000 0.490 49 G N 1.206 110.031 108.800 0.041 0.000 2.148 49 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 49 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 49 G C -0.043 174.915 174.900 0.097 0.000 0.981 49 G CA 0.601 45.706 45.100 0.007 0.000 0.670 49 G HN 0.738 nan 8.290 nan 0.000 0.528 50 K N -1.186 119.308 120.400 0.156 0.000 2.349 50 K HA 0.826 5.146 4.320 -0.000 0.000 0.243 50 K C -0.593 176.097 176.600 0.151 0.000 1.058 50 K CA -0.409 55.961 56.287 0.139 0.000 0.871 50 K CB 2.134 34.559 32.500 -0.124 0.000 1.337 50 K HN 0.124 nan 8.250 nan 0.000 0.469 51 T N -0.069 114.481 114.554 -0.007 0.000 2.956 51 T HA 0.390 4.740 4.350 -0.000 0.000 0.312 51 T C -1.830 172.813 174.700 -0.096 0.000 1.151 51 T CA -0.609 61.449 62.100 -0.071 0.000 1.024 51 T CB 1.322 69.987 68.868 -0.339 0.000 1.140 51 T HN 0.177 nan 8.240 nan 0.000 0.473 52 V N 5.662 125.579 119.914 0.005 0.000 2.313 52 V HA 0.515 4.635 4.120 -0.000 0.000 0.278 52 V C 0.027 176.140 176.094 0.032 0.000 1.017 52 V CA -0.637 61.673 62.300 0.016 0.000 0.823 52 V CB 1.180 33.052 31.823 0.081 0.000 1.010 52 V HN 0.895 nan 8.190 nan 0.000 0.443 53 M N 5.648 125.255 119.600 0.012 0.000 2.149 53 M HA 0.535 5.015 4.480 -0.000 0.000 0.342 53 M C -1.119 175.242 176.300 0.102 0.000 1.068 53 M CA -0.966 54.350 55.300 0.026 0.000 0.991 53 M CB 1.467 34.047 32.600 -0.032 0.000 1.596 53 M HN 0.583 nan 8.290 nan 0.000 0.439 54 L N 5.703 127.034 121.223 0.180 0.000 2.261 54 L HA 0.621 4.961 4.340 -0.000 0.000 0.289 54 L C -0.752 176.361 176.870 0.405 0.000 1.059 54 L CA 0.146 55.172 54.840 0.310 0.000 0.816 54 L CB 0.699 42.989 42.059 0.385 0.000 1.191 54 L HN 0.724 nan 8.230 nan 0.000 0.431 55 A N 5.743 128.805 122.820 0.402 0.000 2.260 55 A HA 0.632 4.952 4.320 -0.000 0.000 0.314 55 A C -0.517 177.458 177.584 0.651 0.000 1.257 55 A CA -0.493 51.744 52.037 0.334 0.000 0.871 55 A CB -0.111 19.007 19.000 0.198 0.000 1.166 55 A HN 0.799 nan 8.150 nan 0.000 0.522 56 F N 1.246 121.385 119.950 0.315 0.000 2.677 56 F HA 0.299 4.826 4.527 -0.000 0.000 0.388 56 F C 0.340 176.302 175.800 0.270 0.000 1.400 56 F CA -0.848 57.362 58.000 0.350 0.000 1.162 56 F CB 0.500 39.593 39.000 0.154 0.000 1.135 56 F HN 0.422 nan 8.300 nan 0.000 0.516 57 D N -0.984 119.468 120.400 0.086 0.000 2.349 57 D HA -0.100 4.540 4.640 -0.000 0.000 0.214 57 D C 1.373 177.827 176.300 0.256 0.000 1.063 57 D CA 0.268 54.319 54.000 0.085 0.000 0.847 57 D CB -0.788 40.012 40.800 0.001 0.000 0.933 57 D HN 0.525 nan 8.370 nan 0.000 0.513 58 H N 1.070 120.256 119.070 0.193 0.000 2.431 58 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 58 H C 2.106 177.329 175.328 -0.175 0.000 1.115 58 H CA 1.450 57.525 56.048 0.045 0.000 1.277 58 H CB -0.360 29.440 29.762 0.064 0.000 1.372 58 H HN 0.380 nan 8.280 nan 0.000 0.516 59 G N 1.216 110.071 108.800 0.091 0.000 2.498 59 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 59 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 59 G C 1.514 176.405 174.900 -0.016 0.000 1.119 59 G CA 0.735 45.830 45.100 -0.010 0.000 0.766 59 G HN 0.670 nan 8.290 nan 0.000 0.552 60 Y N 0.674 121.000 120.300 0.044 0.000 2.333 60 Y HA 0.050 4.600 4.550 -0.000 0.000 0.290 60 Y C 1.752 177.771 175.900 0.197 0.000 1.144 60 Y CA 1.080 59.251 58.100 0.119 0.000 1.228 60 Y CB -0.494 38.056 38.460 0.150 0.000 0.985 60 Y HN 0.296 nan 8.280 nan 0.000 0.542 61 F N -1.706 117.987 119.950 -0.430 0.000 2.856 61 F HA 0.438 4.965 4.527 -0.000 0.000 0.338 61 F C 1.119 176.822 175.800 -0.161 0.000 1.100 61 F CA -0.509 57.318 58.000 -0.288 0.000 1.150 61 F CB -0.119 38.627 39.000 -0.424 0.000 1.101 61 F HN -0.042 nan 8.300 nan 0.000 0.548 62 Q N 1.423 120.785 119.800 -0.729 0.000 2.280 62 Q HA 0.425 4.765 4.340 -0.000 0.000 0.228 62 Q C 1.227 177.095 176.000 -0.220 0.000 0.857 62 Q CA 0.221 55.715 55.803 -0.516 0.000 0.939 62 Q CB 1.268 29.628 28.738 -0.630 0.000 1.114 62 Q HN 0.583 nan 8.270 nan 0.000 0.514 63 G N 2.317 111.028 108.800 -0.148 0.000 2.598 63 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 63 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 63 G C -2.530 172.332 174.900 -0.062 0.000 1.302 63 G CA -0.750 44.309 45.100 -0.067 0.000 0.903 63 G HN 0.115 nan 8.290 nan 0.000 0.575 64 P HA 0.342 nan 4.420 nan 0.000 0.256 64 P C 0.322 177.591 177.300 -0.051 0.000 1.688 64 P CA 0.486 63.561 63.100 -0.041 0.000 1.162 64 P CB 0.482 32.164 31.700 -0.029 0.000 1.870 65 T N 2.298 116.814 114.554 -0.064 0.000 2.898 65 T HA 0.119 4.469 4.350 -0.000 0.000 0.301 65 T C 0.257 174.930 174.700 -0.045 0.000 1.049 65 T CA -0.022 62.044 62.100 -0.056 0.000 1.095 65 T CB -0.056 68.776 68.868 -0.060 0.000 0.976 65 T HN 0.169 nan 8.240 nan 0.000 0.539 66 T N 3.620 118.169 114.554 -0.008 0.000 2.871 66 T HA 0.389 4.739 4.350 -0.000 0.000 0.296 66 T C 1.477 176.209 174.700 0.053 0.000 0.998 66 T CA 0.871 62.980 62.100 0.016 0.000 1.162 66 T CB 0.025 68.914 68.868 0.034 0.000 0.947 66 T HN 1.126 nan 8.240 nan 0.000 0.536 67 G N 2.578 111.386 108.800 0.013 0.000 2.234 67 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.235 67 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.235 67 G C 0.536 175.283 174.900 -0.254 0.000 0.997 67 G CA 0.025 45.135 45.100 0.017 0.000 0.623 67 G HN 0.663 nan 8.290 nan 0.000 0.514 68 L N 0.402 121.451 121.223 -0.290 0.000 3.014 68 L HA 0.364 4.704 4.340 -0.000 0.000 0.263 68 L C 1.832 178.614 176.870 -0.148 0.000 1.207 68 L CA 0.022 54.670 54.840 -0.320 0.000 1.017 68 L CB 0.531 42.366 42.059 -0.374 0.000 1.360 68 L HN 0.108 nan 8.230 nan 0.000 0.560 69 E N 0.789 120.925 120.200 -0.107 0.000 2.051 69 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 69 E C 0.630 177.196 176.600 -0.058 0.000 0.991 69 E CA 1.061 57.423 56.400 -0.064 0.000 0.799 69 E CB 0.167 29.838 29.700 -0.048 0.000 0.748 69 E HN 0.122 nan 8.360 nan 0.000 0.449 70 R N 1.016 121.471 120.500 -0.075 0.000 2.587 70 R HA 0.212 4.552 4.340 -0.000 0.000 0.283 70 R C 0.525 176.769 176.300 -0.094 0.000 1.472 70 R CA -0.170 55.891 56.100 -0.065 0.000 1.578 70 R CB 0.316 30.583 30.300 -0.055 0.000 1.130 70 R HN 0.144 nan 8.270 nan 0.000 0.602 71 I N 1.238 121.757 120.570 -0.085 0.000 2.248 71 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 71 I C 1.839 177.888 176.117 -0.112 0.000 1.107 71 I CA 1.709 62.938 61.300 -0.119 0.000 1.373 71 I CB -0.601 37.400 38.000 0.001 0.000 1.055 71 I HN 0.405 nan 8.210 nan 0.000 0.418 72 D N 0.653 121.027 120.400 -0.043 0.000 2.263 72 D HA -0.167 4.473 4.640 -0.000 0.000 0.208 72 D C 1.987 178.243 176.300 -0.073 0.000 0.971 72 D CA 1.197 55.182 54.000 -0.025 0.000 0.867 72 D CB -0.214 40.589 40.800 0.006 0.000 0.929 72 D HN 0.417 nan 8.370 nan 0.000 0.492 73 I N -0.223 120.290 120.570 -0.094 0.000 3.136 73 I HA -0.037 4.133 4.170 -0.000 0.000 0.262 73 I C 1.714 177.750 176.117 -0.135 0.000 1.132 73 I CA 0.057 61.299 61.300 -0.097 0.000 1.450 73 I CB 0.005 37.965 38.000 -0.067 0.000 1.315 73 I HN -0.185 nan 8.210 nan 0.000 0.460 74 N N 1.061 119.673 118.700 -0.147 0.000 2.207 74 N HA 0.002 4.742 4.740 -0.000 0.000 0.182 74 N C 1.655 177.025 175.510 -0.233 0.000 1.020 74 N CA 1.227 54.185 53.050 -0.154 0.000 0.858 74 N CB 0.067 38.480 38.487 -0.123 0.000 0.991 74 N HN 0.190 nan 8.380 nan 0.000 0.427 75 I N 0.531 120.894 120.570 -0.344 0.000 3.030 75 I HA 0.146 4.316 4.170 -0.000 0.000 0.270 75 I C 2.075 177.601 176.117 -0.986 0.000 1.211 75 I CA 0.156 61.124 61.300 -0.553 0.000 1.479 75 I CB -1.445 36.166 38.000 -0.649 0.000 1.105 75 I HN -0.058 nan 8.210 nan 0.000 0.447 76 A N 2.501 124.838 122.820 -0.804 0.000 1.892 76 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 76 A C -0.064 177.043 177.584 -0.796 0.000 1.188 76 A CA 1.819 53.271 52.037 -0.975 0.000 0.631 76 A CB -2.039 16.777 19.000 -0.307 0.000 0.822 76 A HN 0.294 nan 8.150 nan 0.000 0.447 77 P HA -0.008 nan 4.420 nan 0.000 0.234 77 P C 0.970 178.203 177.300 -0.112 0.000 1.167 77 P CA 0.619 63.605 63.100 -0.191 0.000 0.763 77 P CB -0.038 31.599 31.700 -0.104 0.000 0.835 78 L N -3.294 117.772 121.223 -0.262 0.000 2.416 78 L HA 0.042 4.382 4.340 -0.000 0.000 0.216 78 L C 1.887 178.799 176.870 0.071 0.000 1.098 78 L CA 0.358 55.181 54.840 -0.029 0.000 0.840 78 L CB -0.727 41.290 42.059 -0.069 0.000 0.981 78 L HN -0.106 nan 8.230 nan 0.000 0.462 79 F N 1.713 121.675 119.950 0.020 0.000 2.065 79 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 79 F C 2.622 178.421 175.800 -0.002 0.000 1.112 79 F CA 1.686 59.697 58.000 0.018 0.000 1.212 79 F CB -1.153 37.847 39.000 0.000 0.000 0.975 79 F HN 0.283 nan 8.300 nan 0.000 0.476 80 E N -0.668 119.595 120.200 0.105 0.000 2.160 80 E HA -0.240 4.109 4.350 -0.000 0.000 0.195 80 E C 1.356 177.861 176.600 -0.158 0.000 0.991 80 E CA 1.834 58.181 56.400 -0.089 0.000 0.810 80 E CB -0.858 28.693 29.700 -0.247 0.000 0.742 80 E HN 0.527 nan 8.360 nan 0.000 0.466 81 H N 0.629 119.756 119.070 0.094 0.000 2.543 81 H HA 0.405 4.961 4.556 -0.000 0.000 0.269 81 H C 0.297 175.684 175.328 0.100 0.000 1.005 81 H CA 0.589 56.687 56.048 0.083 0.000 1.146 81 H CB 0.142 29.946 29.762 0.069 0.000 1.353 81 H HN 0.238 nan 8.280 nan 0.000 0.595 82 A N 0.469 123.400 122.820 0.185 0.000 2.337 82 A HA 0.289 4.609 4.320 -0.000 0.000 0.331 82 A C 0.356 178.008 177.584 0.113 0.000 1.137 82 A CA -0.699 51.440 52.037 0.170 0.000 0.807 82 A CB 1.353 20.482 19.000 0.214 0.000 1.250 82 A HN -0.025 nan 8.150 nan 0.000 0.468 83 D N -0.268 120.189 120.400 0.095 0.000 2.120 83 D HA 0.081 4.721 4.640 -0.000 0.000 0.202 83 D C 0.585 176.897 176.300 0.020 0.000 0.972 83 D CA 1.960 55.990 54.000 0.050 0.000 0.837 83 D CB 0.189 41.023 40.800 0.058 0.000 0.989 83 D HN 0.387 nan 8.370 nan 0.000 0.469 84 V N 0.236 120.163 119.914 0.022 0.000 2.925 84 V HA 0.410 4.530 4.120 -0.000 0.000 0.311 84 V C -1.641 174.483 176.094 0.051 0.000 1.104 84 V CA -0.903 61.396 62.300 -0.002 0.000 0.954 84 V CB 2.036 33.814 31.823 -0.074 0.000 1.022 84 V HN -0.067 nan 8.190 nan 0.000 0.427 85 L N 6.002 127.249 121.223 0.040 0.000 2.309 85 L HA 0.653 4.993 4.340 -0.000 0.000 0.282 85 L C -0.220 176.610 176.870 -0.068 0.000 1.036 85 L CA -0.449 54.450 54.840 0.098 0.000 0.806 85 L CB 1.641 43.757 42.059 0.095 0.000 1.220 85 L HN 0.782 nan 8.230 nan 0.000 0.429 86 M N 5.112 124.615 119.600 -0.161 0.000 2.253 86 M HA 0.660 5.140 4.480 -0.000 0.000 0.314 86 M C -0.818 175.123 176.300 -0.599 0.000 1.019 86 M CA -0.138 54.993 55.300 -0.282 0.000 0.932 86 M CB 1.413 33.917 32.600 -0.160 0.000 1.606 86 M HN 0.932 nan 8.290 nan 0.000 0.430 87 C N 0.377 119.383 119.300 -0.490 0.000 3.253 87 C HA 0.836 5.296 4.460 -0.000 0.000 0.362 87 C C 0.160 175.002 174.990 -0.247 0.000 1.487 87 C CA -0.138 58.570 59.018 -0.516 0.000 1.179 87 C CB 1.173 28.378 27.740 -0.892 0.000 1.660 87 C HN 1.021 nan 8.230 nan 0.000 0.438 88 T N -1.144 113.323 114.554 -0.143 0.000 2.847 88 T HA 0.453 4.803 4.350 -0.000 0.000 0.279 88 T C 1.127 175.793 174.700 -0.056 0.000 0.984 88 T CA 0.093 62.145 62.100 -0.079 0.000 0.988 88 T CB 0.827 69.691 68.868 -0.007 0.000 1.040 88 T HN 1.164 nan 8.240 nan 0.000 0.528 89 R N 0.341 120.815 120.500 -0.043 0.000 2.148 89 R HA 0.105 4.445 4.340 -0.000 0.000 0.223 89 R C 2.208 178.506 176.300 -0.004 0.000 1.088 89 R CA 1.142 57.225 56.100 -0.029 0.000 0.985 89 R CB -1.131 29.153 30.300 -0.028 0.000 0.880 89 R HN 0.700 nan 8.270 nan 0.000 0.451 90 G N 2.165 110.971 108.800 0.011 0.000 2.434 90 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.214 90 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.214 90 G C 1.463 176.388 174.900 0.042 0.000 1.202 90 G CA 0.638 45.755 45.100 0.028 0.000 0.788 90 G HN 0.125 nan 8.290 nan 0.000 0.539 91 I N 0.557 121.163 120.570 0.059 0.000 2.226 91 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 91 I C 2.715 178.888 176.117 0.093 0.000 1.100 91 I CA 0.725 62.086 61.300 0.101 0.000 1.374 91 I CB -1.077 37.018 38.000 0.160 0.000 1.057 91 I HN 0.114 nan 8.210 nan 0.000 0.413 92 L N 1.108 122.358 121.223 0.045 0.000 1.971 92 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 92 L C 2.770 179.651 176.870 0.018 0.000 1.072 92 L CA 2.001 56.851 54.840 0.016 0.000 0.758 92 L CB -0.630 41.411 42.059 -0.029 0.000 0.889 92 L HN 0.132 nan 8.230 nan 0.000 0.433 93 R N -1.024 119.486 120.500 0.015 0.000 2.092 93 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 93 R C 2.357 178.673 176.300 0.026 0.000 1.119 93 R CA 1.479 57.587 56.100 0.014 0.000 0.970 93 R CB -0.357 29.949 30.300 0.010 0.000 0.864 93 R HN 0.670 nan 8.270 nan 0.000 0.440 94 S N -0.050 115.674 115.700 0.039 0.000 2.362 94 S HA -0.065 4.405 4.470 -0.000 0.000 0.221 94 S C 1.909 176.541 174.600 0.054 0.000 1.032 94 S CA 1.050 59.276 58.200 0.043 0.000 0.973 94 S CB -0.050 63.178 63.200 0.046 0.000 0.849 94 S HN 0.244 nan 8.310 nan 0.000 0.465 95 V N -1.777 118.184 119.914 0.078 0.000 3.451 95 V HA 0.527 4.647 4.120 -0.000 0.000 0.288 95 V C 0.061 176.241 176.094 0.143 0.000 1.502 95 V CA -0.525 61.835 62.300 0.101 0.000 1.026 95 V CB 0.219 32.105 31.823 0.104 0.000 0.840 95 V HN 0.249 nan 8.190 nan 0.000 0.437 96 V N 3.998 123.976 119.914 0.108 0.000 2.368 96 V HA 0.418 4.538 4.120 -0.000 0.000 0.266 96 V C -2.248 173.851 176.094 0.008 0.000 1.045 96 V CA -1.405 60.914 62.300 0.032 0.000 0.899 96 V CB 0.714 32.476 31.823 -0.102 0.000 1.006 96 V HN 0.363 nan 8.190 nan 0.000 0.470 97 P HA 0.209 nan 4.420 nan 0.000 0.271 97 P C -2.080 175.214 177.300 -0.009 0.000 1.220 97 P CA -1.413 61.706 63.100 0.032 0.000 0.768 97 P CB 0.349 32.089 31.700 0.067 0.000 0.848 98 P HA -0.167 nan 4.420 nan 0.000 0.218 98 P C 1.050 178.342 177.300 -0.013 0.000 1.148 98 P CA 1.379 64.468 63.100 -0.019 0.000 0.822 98 P CB -0.276 31.419 31.700 -0.008 0.000 0.784 99 A N -1.060 121.761 122.820 0.002 0.000 2.248 99 A HA -0.079 4.241 4.320 -0.000 0.000 0.210 99 A C 1.956 179.546 177.584 0.010 0.000 1.174 99 A CA 1.370 53.412 52.037 0.007 0.000 0.750 99 A CB -1.645 17.364 19.000 0.015 0.000 0.780 99 A HN 0.145 nan 8.150 nan 0.000 0.478 100 T N 0.582 115.138 114.554 0.004 0.000 2.897 100 T HA -0.152 4.198 4.350 -0.000 0.000 0.271 100 T C 1.091 175.789 174.700 -0.004 0.000 1.084 100 T CA 1.191 63.297 62.100 0.010 0.000 1.123 100 T CB -0.453 68.381 68.868 -0.058 0.000 0.865 100 T HN 0.689 nan 8.240 nan 0.000 0.496 101 N N 0.975 119.666 118.700 -0.015 0.000 2.716 101 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 101 N C -0.524 174.978 175.510 -0.014 0.000 1.033 101 N CA 0.464 53.507 53.050 -0.012 0.000 0.727 101 N CB -0.675 37.811 38.487 -0.002 0.000 0.950 101 N HN 0.263 nan 8.380 nan 0.000 0.541 102 R N 0.288 120.771 120.500 -0.029 0.000 2.599 102 R HA 0.609 4.949 4.340 -0.000 0.000 0.295 102 R C -2.376 173.902 176.300 -0.038 0.000 0.963 102 R CA -1.966 54.119 56.100 -0.024 0.000 0.883 102 R CB 0.999 31.288 30.300 -0.018 0.000 1.171 102 R HN 0.009 nan 8.270 nan 0.000 0.450 103 P HA 0.065 nan 4.420 nan 0.000 0.268 103 P C -0.899 176.368 177.300 -0.054 0.000 1.205 103 P CA -0.309 62.766 63.100 -0.041 0.000 0.771 103 P CB 0.636 32.311 31.700 -0.043 0.000 0.858 104 V N 0.667 120.543 119.914 -0.064 0.000 2.769 104 V HA 0.657 4.777 4.120 -0.000 0.000 0.312 104 V C -0.612 175.430 176.094 -0.085 0.000 1.061 104 V CA -0.956 61.295 62.300 -0.082 0.000 0.931 104 V CB 2.269 34.036 31.823 -0.093 0.000 1.010 104 V HN 0.198 nan 8.190 nan 0.000 0.433 105 V N 5.237 125.089 119.914 -0.104 0.000 2.378 105 V HA 0.438 4.558 4.120 -0.000 0.000 0.288 105 V C -0.041 175.979 176.094 -0.124 0.000 1.016 105 V CA -0.415 61.823 62.300 -0.102 0.000 0.840 105 V CB 1.362 33.123 31.823 -0.103 0.000 0.994 105 V HN 0.829 nan 8.190 nan 0.000 0.431 106 L N 4.587 125.744 121.223 -0.111 0.000 2.305 106 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 106 L C 0.686 177.471 176.870 -0.141 0.000 1.085 106 L CA -0.593 54.172 54.840 -0.124 0.000 0.813 106 L CB 0.890 42.891 42.059 -0.097 0.000 1.157 106 L HN 0.585 nan 8.230 nan 0.000 0.436 107 R N 3.627 124.022 120.500 -0.175 0.000 2.446 107 R HA 0.114 4.454 4.340 -0.000 0.000 0.314 107 R C 0.076 176.249 176.300 -0.212 0.000 1.003 107 R CA 0.430 56.389 56.100 -0.234 0.000 1.018 107 R CB 0.447 30.562 30.300 -0.309 0.000 0.945 107 R HN 0.668 nan 8.270 nan 0.000 0.419 108 A N 3.428 126.130 122.820 -0.196 0.000 2.637 108 A HA 0.313 4.633 4.320 -0.000 0.000 0.293 108 A C -0.573 176.924 177.584 -0.145 0.000 1.216 108 A CA 0.111 52.062 52.037 -0.143 0.000 0.956 108 A CB -0.163 18.778 19.000 -0.098 0.000 1.174 108 A HN 0.778 nan 8.150 nan 0.000 0.525 109 S N -2.019 113.545 115.700 -0.227 0.000 2.618 109 S HA 0.955 5.425 4.470 -0.000 0.000 0.277 109 S C -0.045 174.441 174.600 -0.191 0.000 1.138 109 S CA -0.204 57.900 58.200 -0.160 0.000 0.844 109 S CB 1.784 64.921 63.200 -0.105 0.000 1.127 109 S HN 1.644 nan 8.310 nan 0.000 0.474 110 G N -0.558 108.253 108.800 0.019 0.000 2.360 110 G HA2 0.619 4.579 3.960 -0.000 0.000 0.276 110 G HA3 0.619 4.579 3.960 -0.000 0.000 0.276 110 G C 0.031 175.015 174.900 0.140 0.000 1.256 110 G CA 0.388 45.612 45.100 0.206 0.000 0.890 110 G HN 2.186 nan 8.290 nan 0.000 0.486 111 A N -1.037 121.868 122.820 0.142 0.000 3.168 111 A HA -0.080 4.240 4.320 -0.000 0.000 0.249 111 A C 0.508 178.114 177.584 0.037 0.000 1.280 111 A CA 1.987 54.064 52.037 0.066 0.000 1.128 111 A CB -2.483 16.529 19.000 0.019 0.000 1.160 111 A HN 2.480 nan 8.150 nan 0.000 0.900 112 N N 0.012 118.759 118.700 0.079 0.000 2.592 112 N HA 0.831 5.571 4.740 -0.000 0.000 0.292 112 N C -0.355 175.219 175.510 0.106 0.000 1.260 112 N CA 0.188 53.253 53.050 0.025 0.000 0.910 112 N CB 1.584 40.032 38.487 -0.065 0.000 1.257 112 N HN 1.400 nan 8.380 nan 0.000 0.569 113 S N -2.109 113.651 115.700 0.100 0.000 2.587 113 S HA 0.278 4.748 4.470 -0.000 0.000 0.269 113 S C 0.831 175.541 174.600 0.183 0.000 1.154 113 S CA -0.792 57.513 58.200 0.176 0.000 0.824 113 S CB -0.017 63.240 63.200 0.096 0.000 1.118 113 S HN 0.659 nan 8.310 nan 0.000 0.462 114 I N -0.573 120.115 120.570 0.197 0.000 3.010 114 I HA 0.100 4.270 4.170 -0.000 0.000 0.271 114 I C 1.060 177.225 176.117 0.079 0.000 1.293 114 I CA 0.954 62.343 61.300 0.148 0.000 1.452 114 I CB -0.606 37.450 38.000 0.093 0.000 1.082 114 I HN 0.558 nan 8.210 nan 0.000 0.484 115 L N 0.946 122.205 121.223 0.060 0.000 2.592 115 L HA 0.406 4.746 4.340 -0.000 0.000 0.227 115 L C 1.160 178.049 176.870 0.032 0.000 1.127 115 L CA 0.076 54.939 54.840 0.039 0.000 0.884 115 L CB -0.228 41.849 42.059 0.030 0.000 1.065 115 L HN 0.436 nan 8.230 nan 0.000 0.457 116 A N -0.478 122.361 122.820 0.032 0.000 2.681 116 A HA 0.474 4.794 4.320 -0.000 0.000 0.278 116 A C -0.847 176.741 177.584 0.006 0.000 1.272 116 A CA -0.454 51.593 52.037 0.017 0.000 0.750 116 A CB 0.637 19.641 19.000 0.006 0.000 1.351 116 A HN 0.005 nan 8.150 nan 0.000 0.514 117 E N -0.077 120.125 120.200 0.003 0.000 2.406 117 E HA 0.142 4.492 4.350 -0.000 0.000 0.258 117 E C 0.576 177.118 176.600 -0.097 0.000 1.043 117 E CA -0.034 56.365 56.400 -0.003 0.000 0.929 117 E CB 0.461 30.225 29.700 0.107 0.000 0.969 117 E HN 0.592 nan 8.360 nan 0.000 0.462 118 L N 4.035 125.177 121.223 -0.134 0.000 2.131 118 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 118 L C 1.758 178.303 176.870 -0.542 0.000 1.092 118 L CA 2.238 56.923 54.840 -0.258 0.000 0.759 118 L CB -0.435 41.514 42.059 -0.184 0.000 0.903 118 L HN 0.651 nan 8.230 nan 0.000 0.435 119 S N -1.336 113.995 115.700 -0.615 0.000 2.650 119 S HA 0.015 4.485 4.470 -0.000 0.000 0.219 119 S C 1.045 175.391 174.600 -0.424 0.000 0.960 119 S CA -0.036 57.543 58.200 -1.035 0.000 0.925 119 S CB -0.969 61.843 63.200 -0.647 0.000 0.775 119 S HN 0.499 nan 8.310 nan 0.000 0.525 120 N N 2.905 121.363 118.700 -0.404 0.000 3.124 120 N HA 0.179 4.919 4.740 -0.000 0.000 0.284 120 N C -0.922 174.399 175.510 -0.315 0.000 1.209 120 N CA 0.014 52.683 53.050 -0.636 0.000 1.149 120 N CB -0.172 37.827 38.487 -0.813 0.000 1.434 120 N HN 0.544 nan 8.380 nan 0.000 0.529 121 E N 0.207 120.322 120.200 -0.141 0.000 2.195 121 E HA 0.659 5.009 4.350 -0.000 0.000 0.271 121 E C -0.841 175.755 176.600 -0.006 0.000 0.923 121 E CA -0.960 55.437 56.400 -0.005 0.000 0.790 121 E CB 1.708 31.492 29.700 0.140 0.000 1.155 121 E HN 0.457 nan 8.360 nan 0.000 0.402 122 A N 1.969 124.788 122.820 -0.002 0.000 2.313 122 A HA 0.526 4.845 4.320 -0.000 0.000 0.323 122 A C -0.446 177.135 177.584 -0.004 0.000 1.133 122 A CA -0.674 51.361 52.037 -0.004 0.000 0.847 122 A CB 1.002 19.996 19.000 -0.010 0.000 1.308 122 A HN 0.407 nan 8.150 nan 0.000 0.475 123 V N 0.944 120.851 119.914 -0.011 0.000 2.529 123 V HA 0.283 4.403 4.120 -0.000 0.000 0.292 123 V C 1.276 177.356 176.094 -0.024 0.000 1.028 123 V CA 1.060 63.346 62.300 -0.024 0.000 1.074 123 V CB 0.728 32.538 31.823 -0.023 0.000 0.958 123 V HN 1.100 nan 8.190 nan 0.000 0.481 124 A N 5.646 128.442 122.820 -0.041 0.000 2.303 124 A HA 0.576 4.896 4.320 -0.000 0.000 0.217 124 A C 0.205 177.769 177.584 -0.033 0.000 1.205 124 A CA 0.248 52.265 52.037 -0.033 0.000 0.875 124 A CB 0.037 19.009 19.000 -0.047 0.000 0.910 124 A HN 0.929 nan 8.150 nan 0.000 0.501 125 L N -2.801 118.398 121.223 -0.039 0.000 2.505 125 L HA 0.685 5.025 4.340 -0.000 0.000 0.259 125 L C -0.343 176.510 176.870 -0.029 0.000 0.952 125 L CA -0.774 54.047 54.840 -0.032 0.000 0.840 125 L CB 1.031 43.066 42.059 -0.039 0.000 1.358 125 L HN 0.080 nan 8.230 nan 0.000 0.409 126 S N 1.909 117.596 115.700 -0.021 0.000 2.576 126 S HA 0.334 4.804 4.470 -0.000 0.000 0.276 126 S C 1.094 175.682 174.600 -0.020 0.000 1.339 126 S CA -0.095 58.094 58.200 -0.018 0.000 1.039 126 S CB 0.870 64.063 63.200 -0.012 0.000 0.902 126 S HN 0.921 nan 8.310 nan 0.000 0.516 127 M N 1.636 121.225 119.600 -0.019 0.000 2.149 127 M HA -0.088 4.392 4.480 -0.000 0.000 0.261 127 M C 1.500 177.791 176.300 -0.015 0.000 1.064 127 M CA 2.044 57.333 55.300 -0.018 0.000 1.102 127 M CB -1.357 31.233 32.600 -0.016 0.000 1.369 127 M HN 0.982 nan 8.290 nan 0.000 0.408 128 D N -0.307 120.086 120.400 -0.012 0.000 2.154 128 D HA -0.262 4.378 4.640 -0.000 0.000 0.190 128 D C 1.587 177.880 176.300 -0.011 0.000 1.003 128 D CA 2.119 56.114 54.000 -0.009 0.000 0.849 128 D CB -0.357 40.438 40.800 -0.008 0.000 0.942 128 D HN 0.534 nan 8.370 nan 0.000 0.446 129 D N -1.388 119.004 120.400 -0.013 0.000 2.277 129 D HA 0.096 4.736 4.640 -0.000 0.000 0.208 129 D C 1.829 178.117 176.300 -0.019 0.000 0.962 129 D CA 1.035 55.026 54.000 -0.015 0.000 0.865 129 D CB -0.198 40.593 40.800 -0.015 0.000 0.939 129 D HN 0.294 nan 8.370 nan 0.000 0.510 130 A N -0.295 122.511 122.820 -0.023 0.000 1.898 130 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 130 A C 2.387 179.958 177.584 -0.021 0.000 1.181 130 A CA 1.212 53.232 52.037 -0.028 0.000 0.620 130 A CB -0.671 18.310 19.000 -0.031 0.000 0.819 130 A HN 0.171 nan 8.150 nan 0.000 0.442 131 V N 0.086 119.991 119.914 -0.015 0.000 2.427 131 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 131 V C 2.611 178.700 176.094 -0.008 0.000 1.051 131 V CA 2.161 64.456 62.300 -0.009 0.000 1.048 131 V CB -0.816 31.004 31.823 -0.005 0.000 0.666 131 V HN 0.657 nan 8.190 nan 0.000 0.456 132 R N -0.160 120.334 120.500 -0.009 0.000 2.120 132 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 132 R C 1.904 178.197 176.300 -0.010 0.000 1.123 132 R CA 1.396 57.491 56.100 -0.008 0.000 0.975 132 R CB -0.147 30.148 30.300 -0.008 0.000 0.866 132 R HN 0.453 nan 8.270 nan 0.000 0.446 133 L N 0.657 121.871 121.223 -0.015 0.000 2.592 133 L HA 0.071 4.410 4.340 -0.000 0.000 0.227 133 L C 0.231 177.088 176.870 -0.021 0.000 1.127 133 L CA -0.083 54.745 54.840 -0.020 0.000 0.884 133 L CB -0.108 41.934 42.059 -0.027 0.000 1.065 133 L HN 0.312 nan 8.230 nan 0.000 0.457 134 N N 0.159 118.850 118.700 -0.015 0.000 2.754 134 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 134 N C -0.159 175.339 175.510 -0.020 0.000 1.093 134 N CA 0.597 53.640 53.050 -0.012 0.000 0.699 134 N CB -1.109 37.373 38.487 -0.010 0.000 1.016 134 N HN 0.180 nan 8.380 nan 0.000 0.552 135 S N -0.579 115.106 115.700 -0.026 0.000 2.573 135 S HA 0.077 4.547 4.470 -0.000 0.000 0.277 135 S C 1.528 176.111 174.600 -0.029 0.000 1.346 135 S CA -0.032 58.147 58.200 -0.035 0.000 1.034 135 S CB 0.990 64.166 63.200 -0.040 0.000 0.879 135 S HN 0.482 nan 8.310 nan 0.000 0.528 136 C N 1.551 120.829 119.300 -0.037 0.000 2.533 136 C HA 0.586 5.046 4.460 -0.000 0.000 0.272 136 C C 1.203 176.176 174.990 -0.028 0.000 1.371 136 C CA 0.279 59.278 59.018 -0.031 0.000 1.758 136 C CB -1.469 26.246 27.740 -0.041 0.000 1.972 136 C HN 0.915 nan 8.230 nan 0.000 0.522 137 A N -0.333 122.463 122.820 -0.039 0.000 2.586 137 A HA 0.623 4.943 4.320 -0.000 0.000 0.291 137 A C -1.266 176.288 177.584 -0.050 0.000 1.062 137 A CA -0.119 51.897 52.037 -0.035 0.000 0.666 137 A CB 0.498 19.483 19.000 -0.027 0.000 1.281 137 A HN 0.659 nan 8.150 nan 0.000 0.421 138 V N -1.941 117.944 119.914 -0.048 0.000 2.680 138 V HA 0.989 5.109 4.120 -0.000 0.000 0.309 138 V C 0.020 176.073 176.094 -0.068 0.000 1.052 138 V CA -0.186 62.077 62.300 -0.063 0.000 0.908 138 V CB 1.073 32.863 31.823 -0.055 0.000 1.001 138 V HN 2.319 nan 8.190 nan 0.000 0.431 139 A N 3.030 125.796 122.820 -0.091 0.000 2.365 139 A HA 1.076 5.396 4.320 -0.000 0.000 0.318 139 A C -0.121 177.394 177.584 -0.116 0.000 1.091 139 A CA -0.190 51.790 52.037 -0.096 0.000 0.763 139 A CB 1.730 20.668 19.000 -0.104 0.000 1.248 139 A HN 2.434 nan 8.150 nan 0.000 0.442 140 A N 1.154 123.913 122.820 -0.101 0.000 2.587 140 A HA 0.720 5.040 4.320 -0.000 0.000 0.293 140 A C -1.166 176.356 177.584 -0.103 0.000 1.087 140 A CA -0.637 51.338 52.037 -0.104 0.000 0.692 140 A CB 1.176 20.131 19.000 -0.075 0.000 1.291 140 A HN 0.722 nan 8.150 nan 0.000 0.407 141 Q N 0.287 120.021 119.800 -0.109 0.000 2.259 141 Q HA 0.451 4.791 4.340 -0.000 0.000 0.249 141 Q C -0.691 175.165 176.000 -0.239 0.000 0.914 141 Q CA -0.392 55.273 55.803 -0.229 0.000 0.904 141 Q CB 2.060 30.575 28.738 -0.371 0.000 1.213 141 Q HN 0.690 nan 8.270 nan 0.000 0.428 142 V N 3.525 123.269 119.914 -0.284 0.000 2.459 142 V HA 0.340 4.459 4.120 -0.000 0.000 0.295 142 V C -1.526 174.413 176.094 -0.258 0.000 1.029 142 V CA -0.480 61.720 62.300 -0.167 0.000 0.874 142 V CB 0.845 32.626 31.823 -0.069 0.000 0.985 142 V HN 0.694 nan 8.190 nan 0.000 0.438 143 Y N 6.863 127.224 120.300 0.101 0.000 2.726 143 Y HA 0.474 5.024 4.550 -0.000 0.000 0.367 143 Y C 0.479 176.462 175.900 0.139 0.000 1.038 143 Y CA -1.054 57.125 58.100 0.133 0.000 1.174 143 Y CB 0.362 38.893 38.460 0.119 0.000 1.265 143 Y HN 0.395 nan 8.280 nan 0.000 0.622 144 I N 1.521 122.232 120.570 0.236 0.000 2.741 144 I HA 0.025 4.195 4.170 -0.000 0.000 0.288 144 I C 1.399 177.683 176.117 0.279 0.000 1.192 144 I CA 0.963 62.379 61.300 0.193 0.000 1.426 144 I CB -0.132 37.903 38.000 0.058 0.000 1.367 144 I HN 0.848 nan 8.210 nan 0.000 0.563 145 G N 4.565 113.481 108.800 0.193 0.000 2.217 145 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 145 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 145 G C 0.484 175.448 174.900 0.106 0.000 0.990 145 G CA 0.266 45.458 45.100 0.152 0.000 0.627 145 G HN 0.583 nan 8.290 nan 0.000 0.522 146 S N -0.590 115.194 115.700 0.140 0.000 2.713 146 S HA 0.506 4.976 4.470 -0.000 0.000 0.277 146 S C 1.180 175.800 174.600 0.033 0.000 1.168 146 S CA 0.243 58.494 58.200 0.085 0.000 0.994 146 S CB 1.850 65.114 63.200 0.106 0.000 1.054 146 S HN 0.399 nan 8.310 nan 0.000 0.555 147 E N -0.288 119.894 120.200 -0.031 0.000 2.077 147 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 147 E C -0.114 176.310 176.600 -0.294 0.000 0.989 147 E CA 1.350 57.640 56.400 -0.184 0.000 0.800 147 E CB -0.069 29.474 29.700 -0.263 0.000 0.746 147 E HN 0.692 nan 8.360 nan 0.000 0.452 148 Y N 0.782 121.083 120.300 0.002 0.000 2.801 148 Y HA 0.136 4.686 4.550 -0.000 0.000 0.340 148 Y C 1.505 177.469 175.900 0.106 0.000 1.088 148 Y CA -0.137 57.987 58.100 0.040 0.000 1.444 148 Y CB 0.066 38.524 38.460 -0.003 0.000 1.251 148 Y HN 0.159 nan 8.280 nan 0.000 0.522 149 E N 0.190 120.507 120.200 0.195 0.000 2.038 149 E HA -0.342 4.008 4.350 -0.000 0.000 0.195 149 E C 1.733 178.452 176.600 0.199 0.000 1.000 149 E CA 1.874 58.398 56.400 0.207 0.000 0.803 149 E CB -0.075 29.718 29.700 0.155 0.000 0.750 149 E HN 0.705 nan 8.360 nan 0.000 0.448 150 H N 0.084 119.208 119.070 0.089 0.000 2.319 150 H HA -0.184 4.372 4.556 -0.000 0.000 0.297 150 H C 2.198 177.582 175.328 0.093 0.000 1.097 150 H CA 2.484 58.576 56.048 0.072 0.000 1.285 150 H CB -0.149 29.642 29.762 0.047 0.000 1.368 150 H HN 0.133 nan 8.280 nan 0.000 0.495 151 Q N 0.406 120.305 119.800 0.165 0.000 2.050 151 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 151 Q C 2.653 178.688 176.000 0.059 0.000 0.980 151 Q CA 2.211 58.073 55.803 0.099 0.000 0.840 151 Q CB -0.640 28.221 28.738 0.204 0.000 0.898 151 Q HN 0.604 nan 8.270 nan 0.000 0.424 152 S N -0.600 115.181 115.700 0.136 0.000 2.383 152 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 152 S C 1.987 176.610 174.600 0.038 0.000 1.030 152 S CA 1.427 59.706 58.200 0.132 0.000 1.002 152 S CB -0.654 62.705 63.200 0.264 0.000 0.829 152 S HN 0.463 nan 8.310 nan 0.000 0.467 153 I N 1.635 122.207 120.570 0.005 0.000 2.353 153 I HA -0.105 4.065 4.170 -0.000 0.000 0.248 153 I C 2.666 178.735 176.117 -0.079 0.000 1.119 153 I CA 1.150 62.425 61.300 -0.041 0.000 1.417 153 I CB -0.276 37.696 38.000 -0.047 0.000 1.078 153 I HN 0.250 nan 8.210 nan 0.000 0.421 154 K N 0.761 121.082 120.400 -0.133 0.000 2.103 154 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 154 K C 1.848 178.414 176.600 -0.057 0.000 1.048 154 K CA 1.378 57.594 56.287 -0.117 0.000 0.930 154 K CB -0.302 32.107 32.500 -0.151 0.000 0.716 154 K HN 0.300 nan 8.250 nan 0.000 0.444 155 N N 1.184 119.863 118.700 -0.034 0.000 2.069 155 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 155 N C 1.700 177.192 175.510 -0.031 0.000 1.031 155 N CA 1.132 54.168 53.050 -0.023 0.000 0.852 155 N CB -0.252 38.232 38.487 -0.006 0.000 1.018 155 N HN 0.100 nan 8.380 nan 0.000 0.423 156 I N 1.272 121.821 120.570 -0.034 0.000 2.226 156 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 156 I C 2.227 178.324 176.117 -0.034 0.000 1.100 156 I CA 0.743 62.022 61.300 -0.036 0.000 1.374 156 I CB -1.040 36.938 38.000 -0.037 0.000 1.057 156 I HN 0.084 nan 8.210 nan 0.000 0.413 157 I N 0.458 121.005 120.570 -0.038 0.000 2.208 157 I HA -0.357 3.813 4.170 -0.000 0.000 0.245 157 I C 2.731 178.831 176.117 -0.028 0.000 1.097 157 I CA 1.538 62.817 61.300 -0.034 0.000 1.363 157 I CB -0.387 37.589 38.000 -0.041 0.000 1.051 157 I HN 0.367 nan 8.210 nan 0.000 0.413 158 Q N 1.097 120.880 119.800 -0.028 0.000 2.119 158 Q HA -0.173 4.166 4.340 -0.000 0.000 0.201 158 Q C 2.339 178.326 176.000 -0.022 0.000 0.972 158 Q CA 1.328 57.117 55.803 -0.022 0.000 0.847 158 Q CB 0.031 28.757 28.738 -0.021 0.000 0.903 158 Q HN 0.520 nan 8.270 nan 0.000 0.433 159 L N -0.127 121.080 121.223 -0.026 0.000 2.109 159 L HA -0.128 4.211 4.340 -0.000 0.000 0.207 159 L C 2.341 179.197 176.870 -0.023 0.000 1.086 159 L CA 0.487 55.311 54.840 -0.027 0.000 0.760 159 L CB -0.189 41.850 42.059 -0.034 0.000 0.910 159 L HN 0.116 nan 8.230 nan 0.000 0.437 160 V N -0.532 119.368 119.914 -0.023 0.000 2.323 160 V HA -0.250 3.870 4.120 -0.000 0.000 0.244 160 V C 2.102 178.186 176.094 -0.016 0.000 1.041 160 V CA 1.690 63.978 62.300 -0.020 0.000 1.025 160 V CB -0.463 31.348 31.823 -0.020 0.000 0.656 160 V HN 0.386 nan 8.190 nan 0.000 0.451 161 D N 0.677 121.068 120.400 -0.016 0.000 2.116 161 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 161 D C 2.175 178.468 176.300 -0.011 0.000 0.998 161 D CA 1.919 55.911 54.000 -0.013 0.000 0.836 161 D CB -0.276 40.517 40.800 -0.012 0.000 0.951 161 D HN 0.454 nan 8.370 nan 0.000 0.449 162 A N 0.325 123.137 122.820 -0.013 0.000 1.929 162 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 162 A C 2.347 179.924 177.584 -0.011 0.000 1.176 162 A CA 1.779 53.809 52.037 -0.012 0.000 0.628 162 A CB -0.793 18.199 19.000 -0.014 0.000 0.816 162 A HN 0.300 nan 8.150 nan 0.000 0.444 163 G N -1.056 107.736 108.800 -0.013 0.000 2.422 163 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.218 163 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.218 163 G C 1.412 176.306 174.900 -0.009 0.000 1.140 163 G CA 1.025 46.118 45.100 -0.012 0.000 0.775 163 G HN 0.311 nan 8.290 nan 0.000 0.545 164 M N 0.646 120.241 119.600 -0.009 0.000 2.296 164 M HA 0.059 4.539 4.480 -0.000 0.000 0.265 164 M C 2.218 178.515 176.300 -0.004 0.000 1.064 164 M CA 0.874 56.170 55.300 -0.008 0.000 1.109 164 M CB -0.653 31.942 32.600 -0.009 0.000 1.396 164 M HN 0.221 nan 8.290 nan 0.000 0.430 165 K N -0.813 119.585 120.400 -0.004 0.000 2.283 165 K HA -0.014 4.306 4.320 -0.000 0.000 0.202 165 K C 1.664 178.264 176.600 0.001 0.000 1.048 165 K CA 0.780 57.066 56.287 -0.002 0.000 0.948 165 K CB 0.329 32.827 32.500 -0.003 0.000 0.742 165 K HN 0.171 nan 8.250 nan 0.000 0.458 166 V N -0.887 119.028 119.914 0.001 0.000 3.485 166 V HA 0.137 4.257 4.120 -0.000 0.000 0.280 166 V C 0.701 176.801 176.094 0.010 0.000 1.495 166 V CA 0.598 62.901 62.300 0.005 0.000 1.018 166 V CB 1.146 32.969 31.823 0.001 0.000 0.818 166 V HN 0.475 nan 8.190 nan 0.000 0.436 167 G N 1.317 110.120 108.800 0.005 0.000 2.142 167 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.225 167 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.225 167 G C -0.125 174.775 174.900 -0.001 0.000 1.015 167 G CA 0.422 45.525 45.100 0.006 0.000 0.716 167 G HN 0.376 nan 8.290 nan 0.000 0.508 168 M N 1.535 121.132 119.600 -0.004 0.000 2.088 168 M HA 0.595 5.075 4.480 -0.000 0.000 0.346 168 M C -2.269 174.025 176.300 -0.010 0.000 1.111 168 M CA -2.647 52.648 55.300 -0.008 0.000 1.017 168 M CB 1.179 33.772 32.600 -0.011 0.000 1.568 168 M HN -0.049 nan 8.290 nan 0.000 0.445 169 P HA 0.196 nan 4.420 nan 0.000 0.269 169 P C -1.081 176.215 177.300 -0.006 0.000 1.209 169 P CA -0.166 62.935 63.100 0.002 0.000 0.776 169 P CB 0.488 32.202 31.700 0.023 0.000 0.876 170 T N 3.109 117.658 114.554 -0.007 0.000 2.797 170 T HA 0.532 4.882 4.350 -0.000 0.000 0.279 170 T C -0.151 174.541 174.700 -0.013 0.000 0.991 170 T CA -0.434 61.655 62.100 -0.018 0.000 0.979 170 T CB 0.599 69.453 68.868 -0.024 0.000 0.943 170 T HN 0.357 nan 8.240 nan 0.000 0.444 171 M N 3.497 123.083 119.600 -0.024 0.000 2.149 171 M HA 0.691 5.171 4.480 -0.000 0.000 0.342 171 M C -0.750 175.525 176.300 -0.041 0.000 1.068 171 M CA -0.752 54.535 55.300 -0.021 0.000 0.991 171 M CB 0.622 33.208 32.600 -0.024 0.000 1.596 171 M HN 0.674 nan 8.290 nan 0.000 0.439 172 A N 5.232 128.029 122.820 -0.039 0.000 2.276 172 A HA 0.669 4.989 4.320 -0.000 0.000 0.316 172 A C -0.982 176.565 177.584 -0.062 0.000 1.229 172 A CA -0.633 51.372 52.037 -0.053 0.000 0.851 172 A CB 0.792 19.764 19.000 -0.046 0.000 1.165 172 A HN 0.672 nan 8.150 nan 0.000 0.513 173 V N 2.730 122.594 119.914 -0.083 0.000 2.398 173 V HA 0.394 4.514 4.120 -0.000 0.000 0.286 173 V C 0.711 176.751 176.094 -0.091 0.000 1.026 173 V CA -0.206 62.039 62.300 -0.090 0.000 0.868 173 V CB 1.546 33.312 31.823 -0.094 0.000 0.982 173 V HN 0.983 nan 8.190 nan 0.000 0.443 174 T N 1.676 116.214 114.554 -0.027 0.000 2.855 174 T HA 0.459 4.809 4.350 -0.000 0.000 0.290 174 T C 0.491 175.310 174.700 0.199 0.000 0.941 174 T CA -0.191 61.962 62.100 0.089 0.000 1.030 174 T CB 0.265 69.276 68.868 0.238 0.000 0.935 174 T HN 0.861 nan 8.240 nan 0.000 0.564 175 G N 2.511 111.300 108.800 -0.018 0.000 2.395 175 G HA2 0.555 4.515 3.960 -0.000 0.000 0.283 175 G HA3 0.555 4.515 3.960 -0.000 0.000 0.283 175 G C -0.380 174.700 174.900 0.299 0.000 1.178 175 G CA -0.650 44.485 45.100 0.058 0.000 0.837 175 G HN 0.735 nan 8.290 nan 0.000 0.518 182 R N 4.617 124.987 120.500 -0.217 0.000 2.937 182 R HA 0.479 4.819 4.340 -0.000 0.000 0.264 182 R C -0.580 175.715 176.300 -0.009 0.000 1.334 182 R CA -0.574 55.406 56.100 -0.201 0.000 1.516 182 R CB 0.366 30.716 30.300 0.084 0.000 1.187 182 R HN 0.814 nan 8.270 nan 0.000 0.609 183 D N -0.661 119.695 120.400 -0.074 0.000 2.494 183 D HA -0.022 4.618 4.640 -0.000 0.000 0.259 183 D C 0.658 177.045 176.300 0.144 0.000 1.109 183 D CA -0.774 53.260 54.000 0.057 0.000 1.040 183 D CB 0.778 41.589 40.800 0.018 0.000 1.175 183 D HN 0.024 nan 8.370 nan 0.000 0.584 184 Q N 0.373 120.259 119.800 0.143 0.000 2.061 184 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 184 Q C 2.005 178.069 176.000 0.106 0.000 0.984 184 Q CA 1.865 57.760 55.803 0.154 0.000 0.846 184 Q CB -0.141 28.652 28.738 0.091 0.000 0.902 184 Q HN 0.709 nan 8.270 nan 0.000 0.421 185 R N -0.989 119.549 120.500 0.063 0.000 2.120 185 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 185 R C 2.211 178.526 176.300 0.025 0.000 1.123 185 R CA 1.508 57.629 56.100 0.035 0.000 0.975 185 R CB -1.029 29.288 30.300 0.027 0.000 0.866 185 R HN 0.318 nan 8.270 nan 0.000 0.446 186 Y N 1.214 121.449 120.300 -0.108 0.000 2.130 186 Y HA -0.087 4.463 4.550 -0.000 0.000 0.287 186 Y C 1.719 177.526 175.900 -0.154 0.000 1.124 186 Y CA 1.297 59.279 58.100 -0.196 0.000 1.118 186 Y CB -0.339 37.892 38.460 -0.383 0.000 0.994 186 Y HN -0.102 nan 8.280 nan 0.000 0.497 187 F N 0.075 120.013 119.950 -0.020 0.000 2.269 187 F HA -0.159 4.368 4.527 -0.000 0.000 0.301 187 F C 2.663 178.376 175.800 -0.146 0.000 1.082 187 F CA 1.466 59.406 58.000 -0.100 0.000 1.360 187 F CB -1.118 37.941 39.000 0.100 0.000 1.041 187 F HN 0.008 nan 8.300 nan 0.000 0.512 188 S N 0.295 116.024 115.700 0.049 0.000 2.356 188 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 188 S C 2.070 176.624 174.600 -0.076 0.000 1.032 188 S CA 1.180 59.367 58.200 -0.022 0.000 1.005 188 S CB -0.636 62.551 63.200 -0.022 0.000 0.867 188 S HN 0.290 nan 8.310 nan 0.000 0.449 189 L N 1.883 123.027 121.223 -0.132 0.000 1.989 189 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 189 L C 2.358 179.122 176.870 -0.176 0.000 1.071 189 L CA 2.176 56.924 54.840 -0.153 0.000 0.749 189 L CB -1.149 40.799 42.059 -0.184 0.000 0.890 189 L HN 0.246 nan 8.230 nan 0.000 0.431 190 A N -1.232 121.414 122.820 -0.290 0.000 1.877 190 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 190 A C 2.361 179.894 177.584 -0.086 0.000 1.186 190 A CA 2.600 54.511 52.037 -0.210 0.000 0.620 190 A CB -1.424 17.412 19.000 -0.274 0.000 0.822 190 A HN 0.646 nan 8.150 nan 0.000 0.443 191 T N -2.056 112.468 114.554 -0.050 0.000 2.777 191 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 191 T C 1.991 176.660 174.700 -0.051 0.000 1.040 191 T CA 1.555 63.633 62.100 -0.038 0.000 1.141 191 T CB -0.301 68.546 68.868 -0.036 0.000 0.868 191 T HN 0.362 nan 8.240 nan 0.000 0.444 192 R N 1.419 121.884 120.500 -0.058 0.000 2.081 192 R HA 0.151 4.491 4.340 -0.000 0.000 0.235 192 R C 2.387 178.660 176.300 -0.046 0.000 1.131 192 R CA 1.373 57.441 56.100 -0.053 0.000 0.960 192 R CB -1.103 29.166 30.300 -0.052 0.000 0.856 192 R HN 0.584 nan 8.270 nan 0.000 0.436 193 I N 0.302 120.842 120.570 -0.049 0.000 2.163 193 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 193 I C 2.286 178.382 176.117 -0.035 0.000 1.085 193 I CA 1.501 62.778 61.300 -0.039 0.000 1.347 193 I CB -0.522 37.456 38.000 -0.038 0.000 1.044 193 I HN 0.338 nan 8.210 nan 0.000 0.408 194 A N 0.693 123.490 122.820 -0.039 0.000 1.902 194 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 194 A C 2.545 180.109 177.584 -0.034 0.000 1.181 194 A CA 1.862 53.878 52.037 -0.036 0.000 0.623 194 A CB -0.807 18.171 19.000 -0.038 0.000 0.818 194 A HN 0.442 nan 8.150 nan 0.000 0.443 195 A N -0.475 122.323 122.820 -0.037 0.000 1.902 195 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 195 A C 1.952 179.517 177.584 -0.031 0.000 1.181 195 A CA 2.010 54.025 52.037 -0.036 0.000 0.623 195 A CB -0.499 18.476 19.000 -0.042 0.000 0.818 195 A HN 0.554 nan 8.150 nan 0.000 0.443 196 E N -0.841 119.340 120.200 -0.031 0.000 2.153 196 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 196 E C 1.922 178.508 176.600 -0.023 0.000 0.988 196 E CA 1.352 57.736 56.400 -0.026 0.000 0.811 196 E CB -0.158 29.527 29.700 -0.026 0.000 0.746 196 E HN 0.442 nan 8.360 nan 0.000 0.466 197 M N -1.723 117.862 119.600 -0.024 0.000 2.394 197 M HA 0.125 4.604 4.480 -0.000 0.000 0.264 197 M C 1.543 177.829 176.300 -0.022 0.000 1.073 197 M CA 1.503 56.789 55.300 -0.023 0.000 1.111 197 M CB 0.189 32.774 32.600 -0.026 0.000 1.401 197 M HN 0.375 nan 8.290 nan 0.000 0.448 198 G N -1.075 107.711 108.800 -0.023 0.000 2.613 198 G HA2 0.006 3.966 3.960 -0.000 0.000 0.199 198 G HA3 0.006 3.966 3.960 -0.000 0.000 0.199 198 G C 0.275 175.163 174.900 -0.021 0.000 0.991 198 G CA -0.121 44.967 45.100 -0.021 0.000 0.756 198 G HN 0.687 nan 8.290 nan 0.000 0.515 199 A N 0.228 123.034 122.820 -0.023 0.000 2.540 199 A HA 0.540 4.860 4.320 -0.000 0.000 0.239 199 A C 1.192 178.766 177.584 -0.017 0.000 1.061 199 A CA 1.281 53.305 52.037 -0.021 0.000 0.758 199 A CB 0.388 19.372 19.000 -0.025 0.000 0.991 199 A HN 0.368 nan 8.150 nan 0.000 0.502 200 Q N 0.816 120.613 119.800 -0.006 0.000 2.339 200 Q HA 0.303 4.643 4.340 -0.000 0.000 0.205 200 Q C -0.230 175.777 176.000 0.012 0.000 0.925 200 Q CA 0.947 56.749 55.803 -0.000 0.000 0.898 200 Q CB 0.235 28.981 28.738 0.013 0.000 1.013 200 Q HN 0.788 nan 8.270 nan 0.000 0.504 201 I N 0.567 121.156 120.570 0.031 0.000 2.509 201 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 201 I C -0.899 175.231 176.117 0.022 0.000 1.020 201 I CA -0.999 60.338 61.300 0.061 0.000 1.088 201 I CB 2.070 40.158 38.000 0.147 0.000 1.267 201 I HN -0.099 nan 8.210 nan 0.000 0.430 202 I N 4.832 125.409 120.570 0.012 0.000 2.465 202 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 202 I C -0.323 175.784 176.117 -0.016 0.000 1.014 202 I CA -0.663 60.628 61.300 -0.016 0.000 1.093 202 I CB 1.841 39.821 38.000 -0.034 0.000 1.267 202 I HN 0.601 nan 8.210 nan 0.000 0.431 203 K N 4.251 124.624 120.400 -0.045 0.000 2.323 203 K HA 0.648 4.967 4.320 -0.000 0.000 0.259 203 K C -0.836 175.680 176.600 -0.140 0.000 0.947 203 K CA -0.143 56.097 56.287 -0.079 0.000 0.819 203 K CB 2.087 34.532 32.500 -0.091 0.000 1.109 203 K HN 0.767 nan 8.250 nan 0.000 0.429 204 T N 1.955 116.400 114.554 -0.182 0.000 2.669 204 T HA 0.445 4.795 4.350 -0.000 0.000 0.283 204 T C -1.536 172.902 174.700 -0.436 0.000 1.019 204 T CA -0.501 61.426 62.100 -0.289 0.000 1.039 204 T CB 0.409 69.149 68.868 -0.213 0.000 1.374 204 T HN 0.414 nan 8.240 nan 0.000 0.523 205 Y N 0.386 120.412 120.300 -0.457 0.000 2.419 205 Y HA 0.557 5.107 4.550 -0.000 0.000 0.328 205 Y C -0.274 175.527 175.900 -0.166 0.000 1.162 205 Y CA -0.677 57.247 58.100 -0.294 0.000 1.174 205 Y CB 0.862 39.143 38.460 -0.298 0.000 1.228 205 Y HN 0.611 nan 8.280 nan 0.000 0.473 206 Y N 1.537 121.826 120.300 -0.019 0.000 2.346 206 Y HA 0.487 5.037 4.550 -0.000 0.000 0.330 206 Y C -0.803 175.105 175.900 0.013 0.000 1.178 206 Y CA -0.565 57.409 58.100 -0.211 0.000 1.331 206 Y CB 0.537 38.771 38.460 -0.375 0.000 1.253 206 Y HN 0.342 nan 8.280 nan 0.000 0.529 207 V N 6.600 126.032 119.914 -0.802 0.000 2.680 207 V HA 0.168 4.288 4.120 -0.000 0.000 0.309 207 V C 0.711 176.379 176.094 -0.709 0.000 1.052 207 V CA -0.802 61.233 62.300 -0.441 0.000 0.908 207 V CB 1.864 33.705 31.823 0.030 0.000 1.001 207 V HN 0.874 nan 8.190 nan 0.000 0.431 208 E N 2.683 122.720 120.200 -0.272 0.000 2.086 208 E HA -0.184 4.166 4.350 -0.000 0.000 0.200 208 E C 0.444 177.009 176.600 -0.057 0.000 1.012 208 E CA 1.472 57.813 56.400 -0.098 0.000 0.812 208 E CB 0.019 29.721 29.700 0.003 0.000 0.743 208 E HN 0.768 nan 8.360 nan 0.000 0.453 209 K N -2.584 117.795 120.400 -0.035 0.000 2.501 209 K HA 0.555 4.875 4.320 -0.000 0.000 0.252 209 K C 0.431 177.055 176.600 0.040 0.000 0.934 209 K CA -0.244 56.056 56.287 0.021 0.000 0.797 209 K CB 2.331 34.853 32.500 0.036 0.000 1.270 209 K HN 0.027 nan 8.250 nan 0.000 0.431 210 G N 1.649 110.490 108.800 0.067 0.000 2.195 210 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.224 210 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.224 210 G C 0.382 175.332 174.900 0.083 0.000 0.990 210 G CA 0.134 45.274 45.100 0.066 0.000 0.639 210 G HN 0.630 nan 8.290 nan 0.000 0.514 211 F N 1.747 121.669 119.950 -0.045 0.000 2.154 211 F HA -0.034 4.493 4.527 -0.000 0.000 0.301 211 F C 2.390 178.198 175.800 0.014 0.000 1.087 211 F CA 2.675 60.654 58.000 -0.035 0.000 1.274 211 F CB -0.058 38.904 39.000 -0.063 0.000 1.009 211 F HN 0.411 nan 8.300 nan 0.000 0.485 212 E N -0.327 119.928 120.200 0.091 0.000 2.171 212 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 212 E C 2.215 178.756 176.600 -0.099 0.000 0.997 212 E CA 1.478 57.879 56.400 0.002 0.000 0.810 212 E CB -0.165 29.570 29.700 0.058 0.000 0.738 212 E HN 0.485 nan 8.360 nan 0.000 0.467 213 R N 0.150 120.602 120.500 -0.080 0.000 2.115 213 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 213 R C 2.334 178.555 176.300 -0.132 0.000 1.100 213 R CA 0.735 56.788 56.100 -0.078 0.000 0.980 213 R CB -0.113 30.167 30.300 -0.035 0.000 0.875 213 R HN 0.188 nan 8.270 nan 0.000 0.445 214 I N 0.058 120.498 120.570 -0.217 0.000 2.179 214 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 214 I C 2.090 178.024 176.117 -0.306 0.000 1.088 214 I CA 1.146 62.287 61.300 -0.264 0.000 1.357 214 I CB -0.306 37.467 38.000 -0.377 0.000 1.051 214 I HN -0.033 nan 8.210 nan 0.000 0.409 215 V N 1.196 120.859 119.914 -0.418 0.000 2.295 215 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 215 V C 2.730 178.723 176.094 -0.169 0.000 1.049 215 V CA 2.080 64.205 62.300 -0.292 0.000 1.024 215 V CB -1.000 30.662 31.823 -0.267 0.000 0.648 215 V HN 0.500 nan 8.190 nan 0.000 0.447 216 A N 0.295 123.031 122.820 -0.139 0.000 2.015 216 A HA -0.029 4.290 4.320 -0.000 0.000 0.219 216 A C 2.242 179.776 177.584 -0.082 0.000 1.163 216 A CA 1.691 53.673 52.037 -0.092 0.000 0.646 216 A CB -0.837 18.122 19.000 -0.069 0.000 0.806 216 A HN 0.566 nan 8.150 nan 0.000 0.448 217 G N -1.969 106.777 108.800 -0.091 0.000 2.880 217 G HA2 0.170 4.130 3.960 -0.000 0.000 0.209 217 G HA3 0.170 4.130 3.960 -0.000 0.000 0.209 217 G C 0.472 175.328 174.900 -0.074 0.000 1.157 217 G CA 0.709 45.766 45.100 -0.073 0.000 0.779 217 G HN 0.521 nan 8.290 nan 0.000 0.539 218 C N 1.639 120.884 119.300 -0.091 0.000 2.273 218 C HA 0.615 5.075 4.460 -0.000 0.000 0.328 218 C C -1.191 173.751 174.990 -0.079 0.000 1.275 218 C CA -2.090 56.877 59.018 -0.084 0.000 1.704 218 C CB 1.579 29.258 27.740 -0.101 0.000 2.326 218 C HN 0.177 nan 8.230 nan 0.000 0.517 219 P HA 0.024 nan 4.420 nan 0.000 0.241 219 P C 0.203 177.461 177.300 -0.070 0.000 1.191 219 P CA 0.891 63.955 63.100 -0.061 0.000 0.771 219 P CB -0.225 31.447 31.700 -0.048 0.000 0.929 220 V N -6.158 113.710 119.914 -0.078 0.000 3.158 220 V HA 0.722 4.842 4.120 -0.000 0.000 0.315 220 V C -2.992 173.031 176.094 -0.119 0.000 1.148 220 V CA -3.368 58.876 62.300 -0.093 0.000 1.042 220 V CB 1.015 32.797 31.823 -0.069 0.000 1.101 220 V HN -0.371 nan 8.190 nan 0.000 0.448 221 P HA 0.352 nan 4.420 nan 0.000 0.265 221 P C -0.677 176.577 177.300 -0.077 0.000 1.193 221 P CA 0.436 63.409 63.100 -0.213 0.000 0.765 221 P CB 0.210 31.599 31.700 -0.518 0.000 0.823 222 I N 2.884 123.428 120.570 -0.043 0.000 2.493 222 I HA 0.363 4.533 4.170 -0.000 0.000 0.298 222 I C -0.258 175.906 176.117 0.079 0.000 0.998 222 I CA -0.921 60.384 61.300 0.008 0.000 1.137 222 I CB 1.943 39.926 38.000 -0.028 0.000 1.310 222 I HN -0.015 nan 8.210 nan 0.000 0.445 223 V N 6.443 126.402 119.914 0.074 0.000 2.656 223 V HA 0.458 4.578 4.120 -0.000 0.000 0.307 223 V C -0.192 175.915 176.094 0.022 0.000 1.051 223 V CA -0.681 61.660 62.300 0.068 0.000 0.893 223 V CB 2.301 34.161 31.823 0.062 0.000 0.999 223 V HN 0.548 nan 8.190 nan 0.000 0.426 224 I N 2.125 122.702 120.570 0.012 0.000 2.428 224 I HA 0.901 5.071 4.170 -0.000 0.000 0.296 224 I C 0.367 176.424 176.117 -0.101 0.000 0.985 224 I CA -0.408 60.867 61.300 -0.041 0.000 1.260 224 I CB 1.619 39.602 38.000 -0.029 0.000 1.389 224 I HN 0.627 nan 8.210 nan 0.000 0.484 225 A N 4.245 126.940 122.820 -0.208 0.000 2.371 225 A HA 0.498 4.818 4.320 -0.000 0.000 0.257 225 A C 1.338 178.901 177.584 -0.035 0.000 1.089 225 A CA 0.149 52.079 52.037 -0.179 0.000 0.794 225 A CB 0.512 19.254 19.000 -0.429 0.000 1.029 225 A HN 1.081 nan 8.150 nan 0.000 0.488 226 G N 1.027 109.837 108.800 0.016 0.000 2.422 226 G HA2 0.366 4.326 3.960 -0.000 0.000 0.218 226 G HA3 0.366 4.326 3.960 -0.000 0.000 0.218 226 G C 1.207 176.160 174.900 0.090 0.000 1.146 226 G CA 1.005 46.124 45.100 0.032 0.000 0.769 226 G HN 2.374 nan 8.290 nan 0.000 0.547 227 G N -0.189 108.719 108.800 0.180 0.000 2.782 227 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.228 227 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.228 227 G C 0.114 175.089 174.900 0.126 0.000 1.372 227 G CA 0.052 45.293 45.100 0.235 0.000 0.862 227 G HN 1.084 nan 8.290 nan 0.000 0.547 228 K N -0.104 120.357 120.400 0.101 0.000 2.336 228 K HA 0.491 4.811 4.320 -0.000 0.000 0.262 228 K C 0.520 177.126 176.600 0.010 0.000 0.992 228 K CA 0.092 56.410 56.287 0.052 0.000 0.927 228 K CB 0.519 33.046 32.500 0.045 0.000 0.956 228 K HN 0.580 nan 8.250 nan 0.000 0.495 229 K N 1.911 122.300 120.400 -0.018 0.000 2.489 229 K HA 0.061 4.381 4.320 -0.000 0.000 0.278 229 K C -0.949 175.635 176.600 -0.026 0.000 1.000 229 K CA 0.457 56.720 56.287 -0.041 0.000 1.012 229 K CB 0.067 32.541 32.500 -0.043 0.000 0.903 229 K HN 0.607 nan 8.250 nan 0.000 0.485 230 L N 5.462 126.663 121.223 -0.037 0.000 2.309 230 L HA 0.537 4.877 4.340 -0.000 0.000 0.261 230 L C -2.159 174.684 176.870 -0.045 0.000 1.021 230 L CA -2.847 51.972 54.840 -0.035 0.000 0.823 230 L CB 2.020 44.057 42.059 -0.037 0.000 1.366 230 L HN 0.571 nan 8.230 nan 0.000 0.423 231 P HA 0.016 nan 4.420 nan 0.000 0.262 231 P C -0.100 177.144 177.300 -0.094 0.000 1.182 231 P CA 0.100 63.170 63.100 -0.050 0.000 0.761 231 P CB 0.625 32.288 31.700 -0.061 0.000 0.795 232 E N 2.201 122.343 120.200 -0.097 0.000 2.136 232 E HA -0.255 4.095 4.350 -0.000 0.000 0.202 232 E C 1.913 178.387 176.600 -0.209 0.000 1.019 232 E CA 1.472 57.753 56.400 -0.198 0.000 0.819 232 E CB -0.313 29.131 29.700 -0.427 0.000 0.739 232 E HN 0.370 nan 8.360 nan 0.000 0.458 233 R N 0.437 120.756 120.500 -0.302 0.000 2.096 233 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 233 R C 1.926 178.064 176.300 -0.270 0.000 1.127 233 R CA 1.480 57.283 56.100 -0.496 0.000 0.968 233 R CB -0.027 29.740 30.300 -0.887 0.000 0.861 233 R HN 0.310 nan 8.270 nan 0.000 0.440 234 E N -0.389 119.692 120.200 -0.198 0.000 2.107 234 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 234 E C 1.929 178.465 176.600 -0.107 0.000 0.982 234 E CA 0.861 57.181 56.400 -0.132 0.000 0.809 234 E CB -0.033 29.610 29.700 -0.095 0.000 0.756 234 E HN 0.351 nan 8.360 nan 0.000 0.459 235 A N 1.446 124.202 122.820 -0.107 0.000 1.908 235 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 235 A C 2.199 179.727 177.584 -0.093 0.000 1.181 235 A CA 1.145 53.126 52.037 -0.093 0.000 0.627 235 A CB -0.670 18.273 19.000 -0.095 0.000 0.818 235 A HN 0.132 nan 8.150 nan 0.000 0.445 236 L N -0.944 120.224 121.223 -0.092 0.000 2.093 236 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 236 L C 2.689 179.543 176.870 -0.027 0.000 1.085 236 L CA 1.193 56.004 54.840 -0.048 0.000 0.755 236 L CB -0.553 41.490 42.059 -0.026 0.000 0.904 236 L HN 0.348 nan 8.230 nan 0.000 0.435 237 E N 0.078 120.238 120.200 -0.067 0.000 2.085 237 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 237 E C 2.134 178.695 176.600 -0.064 0.000 0.994 237 E CA 1.436 57.805 56.400 -0.051 0.000 0.801 237 E CB -0.172 29.473 29.700 -0.092 0.000 0.743 237 E HN 0.439 nan 8.360 nan 0.000 0.453 238 M N -0.037 119.473 119.600 -0.149 0.000 2.065 238 M HA -0.222 4.257 4.480 -0.000 0.000 0.259 238 M C 2.449 178.505 176.300 -0.407 0.000 1.069 238 M CA 1.612 56.710 55.300 -0.336 0.000 1.110 238 M CB -0.220 32.244 32.600 -0.227 0.000 1.328 238 M HN 0.186 nan 8.290 nan 0.000 0.405 239 C N -0.567 118.606 119.300 -0.211 0.000 2.413 239 C HA -0.227 4.233 4.460 -0.000 0.000 0.276 239 C C 2.280 177.184 174.990 -0.143 0.000 1.236 239 C CA 1.046 59.960 59.018 -0.174 0.000 1.735 239 C CB -1.659 26.032 27.740 -0.083 0.000 2.031 239 C HN 0.888 nan 8.230 nan 0.000 0.474 240 W N 1.179 122.358 121.300 -0.201 0.000 2.335 240 W HA -0.180 4.480 4.660 -0.000 0.000 0.311 240 W C 2.555 178.971 176.519 -0.172 0.000 1.213 240 W CA 1.581 58.838 57.345 -0.147 0.000 1.274 240 W CB -0.322 29.076 29.460 -0.103 0.000 1.148 240 W HN 0.293 nan 8.180 nan 0.000 0.498 241 Q N 0.320 120.158 119.800 0.063 0.000 2.030 241 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 241 Q C 2.389 178.194 176.000 -0.325 0.000 0.986 241 Q CA 2.086 57.830 55.803 -0.099 0.000 0.843 241 Q CB -1.529 27.088 28.738 -0.201 0.000 0.904 241 Q HN 0.442 nan 8.270 nan 0.000 0.420 242 A N 1.402 123.884 122.820 -0.563 0.000 1.873 242 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 242 A C 2.122 179.604 177.584 -0.170 0.000 1.193 242 A CA 1.576 53.338 52.037 -0.459 0.000 0.629 242 A CB -0.661 18.024 19.000 -0.524 0.000 0.826 242 A HN 0.284 nan 8.150 nan 0.000 0.447 243 I N 0.277 120.694 120.570 -0.255 0.000 2.163 243 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 243 I C 2.205 178.143 176.117 -0.297 0.000 1.085 243 I CA 2.224 63.380 61.300 -0.240 0.000 1.347 243 I CB -1.577 36.249 38.000 -0.289 0.000 1.044 243 I HN 0.432 nan 8.210 nan 0.000 0.408 244 D N 0.749 120.826 120.400 -0.537 0.000 2.182 244 D HA -0.229 4.411 4.640 -0.000 0.000 0.201 244 D C 1.918 178.080 176.300 -0.231 0.000 0.986 244 D CA 1.303 54.957 54.000 -0.576 0.000 0.847 244 D CB 0.043 40.172 40.800 -1.119 0.000 0.942 244 D HN 0.421 nan 8.370 nan 0.000 0.467 245 Q N -1.524 118.229 119.800 -0.078 0.000 2.320 245 Q HA 0.314 4.654 4.340 -0.000 0.000 0.201 245 Q C 0.950 177.021 176.000 0.119 0.000 0.910 245 Q CA 0.414 56.275 55.803 0.097 0.000 0.946 245 Q CB 1.006 29.927 28.738 0.305 0.000 1.062 245 Q HN 0.358 nan 8.270 nan 0.000 0.503 246 G N 0.154 108.985 108.800 0.052 0.000 2.192 246 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.193 246 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.193 246 G C 0.228 175.152 174.900 0.040 0.000 0.999 246 G CA -0.315 44.794 45.100 0.015 0.000 0.659 246 G HN 0.465 nan 8.290 nan 0.000 0.503 247 A N 0.394 123.300 122.820 0.144 0.000 2.483 247 A HA 0.625 4.945 4.320 -0.000 0.000 0.238 247 A C 1.387 178.987 177.584 0.027 0.000 1.070 247 A CA 1.228 53.347 52.037 0.137 0.000 0.770 247 A CB 0.394 19.512 19.000 0.197 0.000 1.008 247 A HN 0.983 nan 8.150 nan 0.000 0.497 248 S N 0.410 116.133 115.700 0.039 0.000 2.597 248 S HA 0.478 4.948 4.470 -0.000 0.000 0.224 248 S C 0.689 175.368 174.600 0.131 0.000 0.955 248 S CA 0.496 58.726 58.200 0.050 0.000 0.933 248 S CB -0.440 62.750 63.200 -0.015 0.000 0.788 248 S HN 1.797 nan 8.310 nan 0.000 0.488 249 G N 0.653 109.484 108.800 0.052 0.000 2.368 249 G HA2 0.296 4.256 3.960 -0.000 0.000 0.302 249 G HA3 0.296 4.256 3.960 -0.000 0.000 0.302 249 G C -1.366 173.522 174.900 -0.019 0.000 1.329 249 G CA -0.318 44.775 45.100 -0.011 0.000 0.935 249 G HN 0.691 nan 8.290 nan 0.000 0.590 250 V N -2.549 117.336 119.914 -0.048 0.000 2.864 250 V HA 0.896 5.015 4.120 -0.000 0.000 0.314 250 V C -1.085 174.992 176.094 -0.028 0.000 1.073 250 V CA -0.680 61.596 62.300 -0.041 0.000 0.956 250 V CB 2.299 34.089 31.823 -0.054 0.000 1.023 250 V HN 0.777 nan 8.190 nan 0.000 0.435 251 D N 3.818 124.204 120.400 -0.024 0.000 2.551 251 D HA 0.369 5.009 4.640 -0.000 0.000 0.294 251 D C 0.042 176.361 176.300 0.032 0.000 1.201 251 D CA -0.329 53.670 54.000 -0.002 0.000 0.941 251 D CB 0.333 41.117 40.800 -0.028 0.000 0.995 251 D HN 0.581 nan 8.370 nan 0.000 0.502 252 M N 0.717 120.346 119.600 0.049 0.000 2.243 252 M HA 0.329 4.808 4.480 -0.000 0.000 0.341 252 M C 1.175 177.554 176.300 0.132 0.000 1.130 252 M CA 0.167 55.500 55.300 0.055 0.000 1.162 252 M CB 1.510 34.128 32.600 0.030 0.000 1.497 252 M HN 0.376 nan 8.290 nan 0.000 0.456 253 G N 2.372 111.221 108.800 0.081 0.000 2.465 253 G HA2 0.132 4.092 3.960 -0.000 0.000 0.178 253 G HA3 0.132 4.092 3.960 -0.000 0.000 0.178 253 G C 1.229 175.622 174.900 -0.845 0.000 1.591 253 G CA -0.236 44.935 45.100 0.118 0.000 0.689 253 G HN 0.638 nan 8.290 nan 0.000 0.708 254 R N 0.929 120.942 120.500 -0.811 0.000 2.092 254 R HA 0.039 4.379 4.340 -0.000 0.000 0.231 254 R C 1.838 177.777 176.300 -0.602 0.000 1.119 254 R CA 1.174 56.657 56.100 -1.028 0.000 0.970 254 R CB -0.241 29.815 30.300 -0.406 0.000 0.864 254 R HN 0.208 nan 8.270 nan 0.000 0.440 255 N N 0.509 119.016 118.700 -0.322 0.000 2.609 255 N HA -0.046 4.694 4.740 -0.000 0.000 0.190 255 N C 1.334 176.746 175.510 -0.162 0.000 1.157 255 N CA 0.932 53.870 53.050 -0.187 0.000 0.918 255 N CB 0.268 38.688 38.487 -0.112 0.000 0.978 255 N HN 0.344 nan 8.380 nan 0.000 0.448 256 I N -0.759 119.677 120.570 -0.224 0.000 3.345 256 I HA -0.040 4.130 4.170 -0.000 0.000 0.258 256 I C 1.410 177.499 176.117 -0.047 0.000 1.134 256 I CA 0.163 61.413 61.300 -0.084 0.000 1.457 256 I CB -0.167 37.834 38.000 0.003 0.000 1.425 256 I HN -0.090 nan 8.210 nan 0.000 0.461 257 F N 0.940 120.900 119.950 0.017 0.000 2.748 257 F HA 0.124 4.651 4.527 -0.000 0.000 0.299 257 F C 1.801 177.585 175.800 -0.027 0.000 1.154 257 F CA 0.446 58.437 58.000 -0.015 0.000 1.446 257 F CB -1.004 37.980 39.000 -0.026 0.000 1.112 257 F HN 0.027 nan 8.300 nan 0.000 0.584 258 Q N 0.459 120.227 119.800 -0.054 0.000 2.220 258 Q HA 0.168 4.508 4.340 -0.000 0.000 0.205 258 Q C 0.535 176.532 176.000 -0.005 0.000 0.865 258 Q CA -0.216 55.594 55.803 0.011 0.000 0.960 258 Q CB 0.376 29.078 28.738 -0.060 0.000 1.097 258 Q HN 0.379 nan 8.270 nan 0.000 0.493 259 S N 0.006 115.707 115.700 0.002 0.000 2.632 259 S HA 0.064 4.534 4.470 -0.000 0.000 0.271 259 S C 0.533 175.142 174.600 0.015 0.000 1.260 259 S CA -0.638 57.583 58.200 0.035 0.000 1.010 259 S CB 0.890 64.135 63.200 0.075 0.000 0.965 259 S HN 0.121 nan 8.310 nan 0.000 0.534 260 D N 0.946 121.338 120.400 -0.012 0.000 2.348 260 D HA 0.021 4.661 4.640 -0.000 0.000 0.216 260 D C -0.008 176.004 176.300 -0.480 0.000 0.970 260 D CA 1.017 54.874 54.000 -0.238 0.000 0.889 260 D CB -0.057 40.563 40.800 -0.299 0.000 0.912 260 D HN 0.576 nan 8.370 nan 0.000 0.524 261 H N -0.951 118.177 119.070 0.097 0.000 2.429 261 H HA 0.180 4.736 4.556 -0.000 0.000 0.231 261 H C -1.834 173.557 175.328 0.105 0.000 1.416 261 H CA -1.260 54.827 56.048 0.066 0.000 1.443 261 H CB 1.628 31.386 29.762 -0.006 0.000 1.591 261 H HN -0.048 nan 8.280 nan 0.000 0.507 262 P HA -0.180 nan 4.420 nan 0.000 0.213 262 P C 1.883 179.221 177.300 0.063 0.000 1.170 262 P CA 0.811 63.963 63.100 0.087 0.000 0.902 262 P CB 0.485 32.215 31.700 0.050 0.000 0.789 263 V N 0.218 120.130 119.914 -0.003 0.000 2.287 263 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 263 V C 2.513 178.552 176.094 -0.092 0.000 1.053 263 V CA 2.365 64.578 62.300 -0.145 0.000 1.027 263 V CB -1.858 29.811 31.823 -0.257 0.000 0.646 263 V HN 0.115 nan 8.190 nan 0.000 0.447 264 A N -0.359 122.465 122.820 0.007 0.000 1.865 264 A HA -0.325 3.995 4.320 -0.000 0.000 0.217 264 A C 2.199 179.907 177.584 0.207 0.000 1.191 264 A CA 2.658 54.731 52.037 0.060 0.000 0.623 264 A CB -0.636 18.349 19.000 -0.025 0.000 0.826 264 A HN 0.487 nan 8.150 nan 0.000 0.444 265 M N -0.323 119.452 119.600 0.292 0.000 2.106 265 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 265 M C 2.106 178.460 176.300 0.090 0.000 1.068 265 M CA 1.996 57.402 55.300 0.176 0.000 1.100 265 M CB -0.610 32.050 32.600 0.099 0.000 1.351 265 M HN 0.458 nan 8.290 nan 0.000 0.404 266 M N -0.627 119.017 119.600 0.074 0.000 2.086 266 M HA -0.254 4.226 4.480 -0.000 0.000 0.261 266 M C 2.058 178.407 176.300 0.083 0.000 1.067 266 M CA 1.842 57.186 55.300 0.073 0.000 1.116 266 M CB -0.611 32.036 32.600 0.077 0.000 1.348 266 M HN 0.231 nan 8.290 nan 0.000 0.407 267 K N 0.427 120.865 120.400 0.063 0.000 2.103 267 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 267 K C 2.135 178.800 176.600 0.108 0.000 1.048 267 K CA 1.447 57.785 56.287 0.084 0.000 0.930 267 K CB -0.324 32.204 32.500 0.047 0.000 0.716 267 K HN 0.301 nan 8.250 nan 0.000 0.444 268 A N 1.199 124.084 122.820 0.108 0.000 1.845 268 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 268 A C 2.416 180.056 177.584 0.094 0.000 1.195 268 A CA 1.683 53.786 52.037 0.110 0.000 0.616 268 A CB -0.898 18.170 19.000 0.114 0.000 0.832 268 A HN 0.065 nan 8.150 nan 0.000 0.443 269 V N 0.469 120.424 119.914 0.068 0.000 2.324 269 V HA -0.349 3.771 4.120 -0.000 0.000 0.250 269 V C 2.740 178.867 176.094 0.055 0.000 1.060 269 V CA 2.257 64.584 62.300 0.045 0.000 1.042 269 V CB -0.976 30.864 31.823 0.028 0.000 0.650 269 V HN 0.587 nan 8.190 nan 0.000 0.450 270 Q N -0.204 119.657 119.800 0.101 0.000 2.061 270 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 270 Q C 2.526 178.608 176.000 0.136 0.000 0.984 270 Q CA 1.964 57.859 55.803 0.153 0.000 0.846 270 Q CB -0.600 28.256 28.738 0.196 0.000 0.902 270 Q HN 0.673 nan 8.270 nan 0.000 0.421 271 A N 0.635 123.566 122.820 0.185 0.000 1.917 271 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 271 A C 2.429 180.114 177.584 0.170 0.000 1.182 271 A CA 1.822 54.011 52.037 0.252 0.000 0.633 271 A CB -0.741 18.379 19.000 0.199 0.000 0.819 271 A HN 0.221 nan 8.150 nan 0.000 0.448 272 V N -0.813 119.168 119.914 0.112 0.000 2.379 272 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 272 V C 2.521 178.607 176.094 -0.013 0.000 1.044 272 V CA 1.804 64.162 62.300 0.097 0.000 1.036 272 V CB -0.498 31.387 31.823 0.104 0.000 0.664 272 V HN 0.369 nan 8.190 nan 0.000 0.453 273 V N -0.661 119.198 119.914 -0.092 0.000 2.346 273 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 273 V C 2.319 178.213 176.094 -0.334 0.000 1.037 273 V CA 1.776 63.931 62.300 -0.242 0.000 1.029 273 V CB -0.702 30.919 31.823 -0.336 0.000 0.663 273 V HN 0.591 nan 8.190 nan 0.000 0.454 274 H N -1.174 117.756 119.070 -0.234 0.000 2.497 274 H HA 0.114 4.670 4.556 -0.000 0.000 0.282 274 H C 1.419 176.535 175.328 -0.354 0.000 1.003 274 H CA 1.127 56.947 56.048 -0.379 0.000 1.307 274 H CB 0.273 29.655 29.762 -0.634 0.000 1.437 274 H HN 0.509 nan 8.280 nan 0.000 0.544 275 H N 0.091 119.242 119.070 0.135 0.000 2.674 275 H HA 0.129 4.685 4.556 -0.000 0.000 0.274 275 H C 0.275 175.649 175.328 0.078 0.000 1.121 275 H CA -0.320 55.786 56.048 0.098 0.000 1.132 275 H CB 0.450 30.270 29.762 0.096 0.000 1.606 275 H HN 0.156 nan 8.280 nan 0.000 0.558 276 N N 1.440 120.218 118.700 0.129 0.000 2.714 276 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 276 N C 0.054 175.684 175.510 0.201 0.000 1.117 276 N CA 0.689 53.809 53.050 0.116 0.000 0.719 276 N CB -0.643 37.901 38.487 0.095 0.000 1.081 276 N HN 0.462 nan 8.380 nan 0.000 0.557 277 E N 0.357 120.685 120.200 0.214 0.000 2.422 277 E HA 0.071 4.421 4.350 -0.000 0.000 0.260 277 E C 0.964 177.748 176.600 0.307 0.000 1.108 277 E CA 0.418 56.947 56.400 0.214 0.000 0.943 277 E CB 0.467 30.275 29.700 0.181 0.000 0.961 277 E HN 0.427 nan 8.360 nan 0.000 0.443 278 T N -2.060 112.601 114.554 0.178 0.000 2.874 278 T HA 0.462 4.812 4.350 -0.000 0.000 0.281 278 T C 1.215 175.885 174.700 -0.050 0.000 0.994 278 T CA -0.240 61.855 62.100 -0.009 0.000 1.015 278 T CB 1.486 70.271 68.868 -0.138 0.000 1.028 278 T HN 0.378 nan 8.240 nan 0.000 0.523 279 A N 1.405 124.066 122.820 -0.264 0.000 1.908 279 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 279 A C 1.987 179.545 177.584 -0.043 0.000 1.181 279 A CA 1.928 53.892 52.037 -0.123 0.000 0.627 279 A CB -1.054 17.815 19.000 -0.218 0.000 0.818 279 A HN 0.908 nan 8.150 nan 0.000 0.445 280 D N -0.786 119.566 120.400 -0.080 0.000 2.084 280 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 280 D C 2.185 178.528 176.300 0.071 0.000 0.985 280 D CA 0.860 54.864 54.000 0.007 0.000 0.826 280 D CB -0.382 40.395 40.800 -0.037 0.000 0.978 280 D HN 0.122 nan 8.370 nan 0.000 0.456 281 R N 0.816 121.335 120.500 0.032 0.000 2.096 281 R HA -0.088 4.252 4.340 -0.000 0.000 0.240 281 R C 2.141 178.487 176.300 0.076 0.000 1.139 281 R CA 1.326 57.455 56.100 0.048 0.000 0.952 281 R CB -1.002 29.324 30.300 0.043 0.000 0.854 281 R HN 0.196 nan 8.270 nan 0.000 0.436 282 A N -0.264 122.614 122.820 0.096 0.000 1.902 282 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 282 A C 2.108 179.785 177.584 0.155 0.000 1.181 282 A CA 1.379 53.487 52.037 0.118 0.000 0.623 282 A CB -0.846 18.227 19.000 0.122 0.000 0.818 282 A HN 0.429 nan 8.150 nan 0.000 0.443 283 Y N 1.029 121.350 120.300 0.036 0.000 2.256 283 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 283 Y C 2.144 178.117 175.900 0.121 0.000 1.155 283 Y CA 2.095 60.237 58.100 0.070 0.000 1.203 283 Y CB -0.276 38.194 38.460 0.017 0.000 0.980 283 Y HN 0.518 nan 8.280 nan 0.000 0.530 284 E N -0.608 119.610 120.200 0.029 0.000 2.152 284 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 284 E C 2.153 178.711 176.600 -0.070 0.000 0.983 284 E CA 0.631 56.993 56.400 -0.063 0.000 0.818 284 E CB -0.246 29.450 29.700 -0.006 0.000 0.758 284 E HN 0.334 nan 8.360 nan 0.000 0.467 285 L N 0.620 121.839 121.223 -0.006 0.000 2.131 285 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 285 L C 2.099 178.957 176.870 -0.020 0.000 1.092 285 L CA 1.788 56.627 54.840 -0.002 0.000 0.759 285 L CB -0.528 41.560 42.059 0.048 0.000 0.903 285 L HN 0.231 nan 8.230 nan 0.000 0.435 286 Y N 0.165 120.370 120.300 -0.159 0.000 2.286 286 Y HA -0.113 4.437 4.550 -0.000 0.000 0.293 286 Y C 2.354 178.067 175.900 -0.312 0.000 1.124 286 Y CA 1.307 59.284 58.100 -0.205 0.000 1.178 286 Y CB -0.142 38.209 38.460 -0.181 0.000 1.010 286 Y HN 0.101 nan 8.280 nan 0.000 0.536 287 L N 0.016 120.969 121.223 -0.451 0.000 2.291 287 L HA -0.105 4.235 4.340 -0.000 0.000 0.214 287 L C 2.445 179.094 176.870 -0.368 0.000 1.120 287 L CA 1.190 55.728 54.840 -0.502 0.000 0.799 287 L CB -0.634 41.189 42.059 -0.393 0.000 0.925 287 L HN 0.335 nan 8.230 nan 0.000 0.446 288 S N -1.618 113.920 115.700 -0.269 0.000 2.461 288 S HA 0.007 4.477 4.470 -0.000 0.000 0.228 288 S C 0.751 175.220 174.600 -0.217 0.000 1.005 288 S CA 0.089 58.171 58.200 -0.196 0.000 0.942 288 S CB 0.081 63.206 63.200 -0.123 0.000 0.776 288 S HN 0.359 nan 8.310 nan 0.000 0.514 289 E N 0.000 120.026 120.200 -0.290 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.224 56.400 -0.294 0.000 0.976 289 E CB 0.000 29.580 29.700 -0.199 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440