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 2qxg_1_B DATA FIRST_RESID 16 DATA SEQUENCE IIDGAPcARG SHPWQVALLS GXNQLHcGGV LVNERWVLTA AHcKMNEYTV DATA SEQUENCE HLXGSDTLGD RRXXAQRIKA SKSFRHPGYS TQTHVNDLML VKLNSQARLS DATA SEQUENCE SMVKKVRLPS XRcEPXPGTT cTVSGWGTTT SPDVTFPSDL McVDVKLISP DATA SEQUENCE QDcTKVYKDL LENSMLcAGI SKKNACNGDS GGPLVcRGXX XXTLQGLVSW DATA SEQUENCE GTFPGQPNDP GVYTQVcKFT KWINDTMKKH R 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.108 176.117 -0.014 0.000 1.063 16 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 16 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 17 I N 4.217 124.779 120.570 -0.013 0.000 2.378 17 I HA 0.323 4.497 4.170 0.006 0.000 0.291 17 I C 0.192 176.299 176.117 -0.017 0.000 0.992 17 I CA -0.169 61.118 61.300 -0.021 0.000 1.154 17 I CB 1.378 39.361 38.000 -0.028 0.000 1.315 17 I HN 0.755 nan 8.210 nan 0.000 0.448 18 D N 4.127 124.515 120.400 -0.020 0.000 2.775 18 D HA -0.120 4.524 4.640 0.006 0.000 0.235 18 D C -0.007 176.285 176.300 -0.014 0.000 1.120 18 D CA 1.185 55.175 54.000 -0.017 0.000 0.708 18 D CB -0.645 40.146 40.800 -0.015 0.000 1.084 18 D HN 0.839 nan 8.370 nan 0.000 0.434 19 G N -0.971 107.819 108.800 -0.017 0.000 3.135 19 G HA2 0.983 4.946 3.960 0.006 0.000 0.159 19 G HA3 0.983 4.946 3.960 0.006 0.000 0.159 19 G C -0.586 174.301 174.900 -0.021 0.000 1.244 19 G CA 0.190 45.279 45.100 -0.019 0.000 0.965 19 G HN 1.040 nan 8.290 nan 0.000 0.599 20 A N -1.327 121.476 122.820 -0.029 0.000 2.586 20 A HA 0.760 5.084 4.320 0.006 0.000 0.291 20 A C -3.177 174.382 177.584 -0.042 0.000 1.062 20 A CA -0.930 51.091 52.037 -0.026 0.000 0.666 20 A CB 0.917 19.908 19.000 -0.015 0.000 1.281 20 A HN 0.370 nan 8.150 nan 0.000 0.421 21 P HA 0.277 nan 4.420 nan 0.000 0.264 21 P C -0.284 176.985 177.300 -0.051 0.000 1.193 21 P CA 0.004 63.077 63.100 -0.045 0.000 0.763 21 P CB 0.072 31.763 31.700 -0.014 0.000 0.810 22 c N 3.189 121.732 118.600 -0.095 0.000 2.657 22 c HA 0.425 4.998 4.570 0.006 0.000 0.404 22 c C 1.232 175.317 174.090 -0.008 0.000 1.291 22 c CA -0.474 55.815 56.329 -0.067 0.000 2.218 22 c CB -0.184 42.213 42.510 -0.189 0.000 2.687 22 c HN 0.599 nan 8.230 nan 0.000 0.634 23 A N 2.878 125.719 122.820 0.033 0.000 2.491 23 A HA 0.295 4.618 4.320 0.006 0.000 0.261 23 A C 0.662 178.264 177.584 0.030 0.000 1.101 23 A CA -0.005 52.048 52.037 0.028 0.000 0.772 23 A CB 0.032 19.049 19.000 0.027 0.000 1.043 23 A HN 0.935 nan 8.150 nan 0.000 0.501 24 R N 2.146 122.658 120.500 0.020 0.000 2.619 24 R HA 0.179 4.523 4.340 0.006 0.000 0.268 24 R C 1.376 177.679 176.300 0.006 0.000 0.990 24 R CA 1.563 57.675 56.100 0.020 0.000 1.092 24 R CB -0.070 30.244 30.300 0.022 0.000 0.935 24 R HN 1.800 nan 8.270 nan 0.000 0.415 25 G N 1.769 110.566 108.800 -0.005 0.000 2.189 25 G HA2 -0.377 3.587 3.960 0.006 0.000 0.267 25 G HA3 -0.377 3.587 3.960 0.006 0.000 0.267 25 G C 0.667 175.511 174.900 -0.094 0.000 0.975 25 G CA 0.906 45.982 45.100 -0.040 0.000 0.644 25 G HN 0.791 nan 8.290 nan 0.000 0.537 26 S N -1.109 114.539 115.700 -0.087 0.000 2.528 26 S HA 0.205 4.679 4.470 0.006 0.000 0.219 26 S C 0.845 175.085 174.600 -0.600 0.000 0.985 26 S CA 1.022 59.092 58.200 -0.216 0.000 0.914 26 S CB -0.002 63.121 63.200 -0.129 0.000 0.776 26 S HN 0.569 nan 8.310 nan 0.000 0.526 27 H N 1.766 120.534 119.070 -0.503 0.000 2.355 27 H HA 0.360 4.920 4.556 0.005 0.000 0.232 27 H C -2.075 172.721 175.328 -0.886 0.000 1.422 27 H CA -1.663 53.780 56.048 -1.008 0.000 1.261 27 H CB 0.812 30.150 29.762 -0.708 0.000 1.595 27 H HN 0.280 nan 8.280 nan 0.000 0.529 28 P HA -0.131 nan 4.420 nan 0.000 0.230 28 P C 0.566 177.718 177.300 -0.246 0.000 1.158 28 P CA 0.947 63.823 63.100 -0.373 0.000 0.769 28 P CB 0.148 31.714 31.700 -0.222 0.000 0.807 29 W N -0.209 121.142 121.300 0.086 0.000 3.239 29 W HA 0.400 5.062 4.660 0.004 0.000 0.348 29 W C 0.250 176.840 176.519 0.117 0.000 1.183 29 W CA -0.587 56.810 57.345 0.087 0.000 1.819 29 W CB -0.861 28.637 29.460 0.064 0.000 1.091 29 W HN 0.007 nan 8.180 nan 0.000 0.629 30 Q N 3.125 123.033 119.800 0.180 0.000 2.256 30 Q HA 0.384 4.728 4.340 0.006 0.000 0.254 30 Q C -0.305 175.864 176.000 0.281 0.000 0.916 30 Q CA -0.130 55.824 55.803 0.250 0.000 0.932 30 Q CB 1.839 30.623 28.738 0.076 0.000 1.207 30 Q HN 0.103 nan 8.270 nan 0.000 0.426 31 V N 0.096 120.203 119.914 0.321 0.000 3.164 31 V HA 1.059 5.183 4.120 0.006 0.000 0.313 31 V C -0.993 175.355 176.094 0.424 0.000 1.188 31 V CA -0.705 61.799 62.300 0.340 0.000 1.058 31 V CB 1.523 33.470 31.823 0.207 0.000 1.110 31 V HN 0.921 nan 8.190 nan 0.000 0.453 32 A N 1.228 124.227 122.820 0.299 0.000 2.455 32 A HA 0.831 5.154 4.320 0.006 0.000 0.300 32 A C -1.085 176.562 177.584 0.105 0.000 1.040 32 A CA -0.660 51.487 52.037 0.183 0.000 0.697 32 A CB 1.382 20.291 19.000 -0.152 0.000 1.265 32 A HN 0.970 nan 8.150 nan 0.000 0.407 33 L N 2.957 124.249 121.223 0.115 0.000 2.275 33 L HA 0.586 4.929 4.340 0.006 0.000 0.288 33 L C -0.743 176.196 176.870 0.114 0.000 1.046 33 L CA -0.293 54.631 54.840 0.140 0.000 0.805 33 L CB 0.966 43.155 42.059 0.218 0.000 1.193 33 L HN 0.599 nan 8.230 nan 0.000 0.426 34 L N 2.276 123.539 121.223 0.067 0.000 2.341 34 L HA 0.523 4.867 4.340 0.006 0.000 0.267 34 L C 0.035 176.892 176.870 -0.021 0.000 1.009 34 L CA -0.636 54.205 54.840 0.002 0.000 0.819 34 L CB 2.278 44.304 42.059 -0.056 0.000 1.323 34 L HN 0.584 nan 8.230 nan 0.000 0.425 35 S N 0.418 116.085 115.700 -0.055 0.000 2.512 35 S HA 0.749 5.223 4.470 0.006 0.000 0.291 35 S C 0.173 174.728 174.600 -0.075 0.000 1.151 35 S CA -0.111 58.032 58.200 -0.094 0.000 1.120 35 S CB 0.675 63.807 63.200 -0.114 0.000 1.029 35 S HN 1.237 nan 8.310 nan 0.000 0.485 39 Q N 1.437 121.169 119.800 -0.113 0.000 2.333 39 Q HA 0.319 4.662 4.340 0.006 0.000 0.265 39 Q C -0.152 175.748 176.000 -0.166 0.000 0.989 39 Q CA -0.738 54.974 55.803 -0.151 0.000 0.842 39 Q CB 2.634 31.301 28.738 -0.118 0.000 1.262 39 Q HN 0.217 nan 8.270 nan 0.000 0.451 40 L N 3.440 124.506 121.223 -0.262 0.000 2.578 40 L HA -0.119 4.224 4.340 0.006 0.000 0.279 40 L C 1.056 177.844 176.870 -0.137 0.000 1.227 40 L CA 1.163 55.861 54.840 -0.236 0.000 0.900 40 L CB 0.089 41.945 42.059 -0.339 0.000 1.144 40 L HN 0.703 nan 8.230 nan 0.000 0.496 41 H N 4.108 123.114 119.070 -0.107 0.000 2.408 41 H HA 0.271 4.830 4.556 0.006 0.000 0.271 41 H C -0.098 175.237 175.328 0.011 0.000 0.957 41 H CA 0.655 56.676 56.048 -0.044 0.000 1.170 41 H CB 0.873 30.629 29.762 -0.009 0.000 1.458 41 H HN 0.666 nan 8.280 nan 0.000 0.491 42 c N -1.222 117.407 118.600 0.047 0.000 3.251 42 c HA 0.640 5.214 4.570 0.006 0.000 0.376 42 c C 0.533 174.699 174.090 0.126 0.000 1.791 42 c CA -0.184 56.158 56.329 0.022 0.000 1.163 42 c CB 1.308 43.815 42.510 -0.005 0.000 2.128 42 c HN 0.622 nan 8.230 nan 0.000 0.429 43 G N -1.032 107.842 108.800 0.123 0.000 3.140 43 G HA2 0.864 4.827 3.960 0.006 0.000 0.271 43 G HA3 0.864 4.827 3.960 0.006 0.000 0.271 43 G C -0.604 174.380 174.900 0.140 0.000 1.370 43 G CA 0.072 45.285 45.100 0.189 0.000 1.014 43 G HN 1.648 nan 8.290 nan 0.000 0.541 44 G N -2.405 106.498 108.800 0.172 0.000 2.320 44 G HA2 0.634 4.598 3.960 0.006 0.000 0.296 44 G HA3 0.634 4.598 3.960 0.006 0.000 0.296 44 G C -1.378 173.640 174.900 0.197 0.000 1.306 44 G CA 0.423 45.609 45.100 0.144 0.000 0.836 44 G HN 1.885 nan 8.290 nan 0.000 0.517 45 V N -2.307 117.718 119.914 0.184 0.000 3.007 45 V HA 0.876 4.999 4.120 0.006 0.000 0.311 45 V C -0.882 175.334 176.094 0.203 0.000 1.120 45 V CA -1.203 61.241 62.300 0.239 0.000 0.980 45 V CB 1.781 33.732 31.823 0.214 0.000 1.033 45 V HN 1.157 nan 8.190 nan 0.000 0.429 46 L N 3.554 124.920 121.223 0.237 0.000 2.260 46 L HA 0.505 4.848 4.340 0.006 0.000 0.289 46 L C 0.862 177.837 176.870 0.176 0.000 1.057 46 L CA 0.434 55.392 54.840 0.196 0.000 0.811 46 L CB 1.363 43.537 42.059 0.191 0.000 1.184 46 L HN 0.680 nan 8.230 nan 0.000 0.429 47 V N 3.936 123.950 119.914 0.168 0.000 2.283 47 V HA -0.008 4.116 4.120 0.006 0.000 0.243 47 V C 0.608 176.781 176.094 0.132 0.000 1.039 47 V CA 1.674 64.052 62.300 0.130 0.000 1.016 47 V CB -0.904 30.996 31.823 0.129 0.000 0.650 47 V HN 1.010 nan 8.190 nan 0.000 0.449 48 N N -2.108 116.700 118.700 0.179 0.000 3.364 48 N HA 0.158 4.902 4.740 0.006 0.000 0.294 48 N C 0.193 175.788 175.510 0.142 0.000 1.562 48 N CA -0.513 52.630 53.050 0.154 0.000 0.862 48 N CB 0.562 39.144 38.487 0.159 0.000 1.691 48 N HN -0.163 nan 8.380 nan 0.000 0.572 49 E N -0.479 119.785 120.200 0.106 0.000 2.147 49 E HA -0.171 4.183 4.350 0.006 0.000 0.199 49 E C 0.755 177.368 176.600 0.022 0.000 1.005 49 E CA 1.570 58.006 56.400 0.061 0.000 0.810 49 E CB -0.023 29.704 29.700 0.045 0.000 0.736 49 E HN 0.480 nan 8.360 nan 0.000 0.460 50 R N -1.058 119.450 120.500 0.014 0.000 2.662 50 R HA 0.171 4.514 4.340 0.006 0.000 0.396 50 R C -1.329 174.732 176.300 -0.398 0.000 1.096 50 R CA -0.155 55.831 56.100 -0.189 0.000 1.081 50 R CB 0.295 30.430 30.300 -0.275 0.000 1.382 50 R HN 0.040 nan 8.270 nan 0.000 0.580 51 W N -0.097 121.217 121.300 0.023 0.000 3.097 51 W HA 0.401 5.029 4.660 -0.053 0.000 0.335 51 W C -0.940 175.596 176.519 0.028 0.000 1.114 51 W CA -0.718 56.640 57.345 0.023 0.000 1.231 51 W CB 1.910 31.375 29.460 0.009 0.000 1.388 51 W HN -0.333 nan 8.180 nan 0.000 0.485 52 V N 4.768 124.859 119.914 0.295 0.000 2.628 52 V HA 0.489 4.613 4.120 0.006 0.000 0.306 52 V C -0.418 175.790 176.094 0.190 0.000 1.045 52 V CA -1.069 61.339 62.300 0.180 0.000 0.905 52 V CB 1.800 33.664 31.823 0.068 0.000 0.997 52 V HN 0.484 nan 8.190 nan 0.000 0.436 53 L N 3.582 124.894 121.223 0.148 0.000 2.334 53 L HA 0.861 5.205 4.340 0.006 0.000 0.276 53 L C -0.096 176.824 176.870 0.083 0.000 1.014 53 L CA 0.300 55.218 54.840 0.129 0.000 0.815 53 L CB 2.156 44.285 42.059 0.117 0.000 1.268 53 L HN 0.884 nan 8.230 nan 0.000 0.428 54 T N 1.940 116.525 114.554 0.051 0.000 2.661 54 T HA 0.530 4.883 4.350 0.006 0.000 0.305 54 T C -1.507 173.165 174.700 -0.047 0.000 1.535 54 T CA 0.146 62.249 62.100 0.005 0.000 1.000 54 T CB 0.968 69.826 68.868 -0.015 0.000 1.811 54 T HN 0.738 nan 8.240 nan 0.000 0.471 55 A N 0.482 123.238 122.820 -0.105 0.000 2.354 55 A HA 0.725 5.049 4.320 0.006 0.000 0.269 55 A C 1.458 178.905 177.584 -0.230 0.000 1.109 55 A CA 0.388 52.314 52.037 -0.185 0.000 0.800 55 A CB 0.256 19.068 19.000 -0.313 0.000 1.045 55 A HN 1.292 nan 8.150 nan 0.000 0.489 56 A N 1.001 123.639 122.820 -0.303 0.000 2.014 56 A HA -0.074 4.250 4.320 0.006 0.000 0.218 56 A C 1.618 179.010 177.584 -0.320 0.000 1.163 56 A CA 1.458 53.225 52.037 -0.451 0.000 0.652 56 A CB -0.774 17.600 19.000 -1.043 0.000 0.808 56 A HN 1.042 nan 8.150 nan 0.000 0.449 57 H N -2.586 116.388 119.070 -0.161 0.000 2.547 57 H HA 0.094 4.654 4.556 0.007 0.000 0.266 57 H C 0.694 176.083 175.328 0.100 0.000 0.988 57 H CA 0.860 56.953 56.048 0.073 0.000 1.147 57 H CB -0.558 29.304 29.762 0.167 0.000 1.365 57 H HN 0.351 nan 8.280 nan 0.000 0.589 58 c N 1.572 120.069 118.600 -0.172 0.000 2.780 58 c HA 0.173 4.747 4.570 0.006 0.000 0.287 58 c C 1.043 175.309 174.090 0.292 0.000 1.288 58 c CA -0.669 55.707 56.329 0.078 0.000 1.713 58 c CB -1.374 41.115 42.510 -0.034 0.000 1.955 58 c HN 0.398 nan 8.230 nan 0.000 0.613 59 K N 1.817 122.322 120.400 0.176 0.000 2.489 59 K HA 0.236 4.560 4.320 0.006 0.000 0.278 59 K C -0.221 176.406 176.600 0.046 0.000 1.000 59 K CA 1.259 57.651 56.287 0.176 0.000 1.012 59 K CB 0.197 32.761 32.500 0.105 0.000 0.903 59 K HN 0.322 nan 8.250 nan 0.000 0.485 60 M N 3.026 122.532 119.600 -0.157 0.000 2.575 60 M HA 0.171 4.654 4.480 0.006 0.000 0.284 60 M C 0.702 176.662 176.300 -0.566 0.000 1.253 60 M CA -0.723 54.265 55.300 -0.519 0.000 0.861 60 M CB 1.935 33.988 32.600 -0.911 0.000 1.733 60 M HN 0.784 nan 8.290 nan 0.000 0.462 61 N N 0.280 118.734 118.700 -0.410 0.000 2.244 61 N HA -0.056 4.687 4.740 0.006 0.000 0.183 61 N C -0.218 175.086 175.510 -0.344 0.000 1.016 61 N CA 1.015 53.893 53.050 -0.287 0.000 0.866 61 N CB 0.661 39.035 38.487 -0.190 0.000 0.980 61 N HN 0.579 nan 8.380 nan 0.000 0.430 62 E N -1.030 118.868 120.200 -0.504 0.000 2.335 62 E HA 0.205 4.558 4.350 0.006 0.000 0.280 62 E C -1.832 174.471 176.600 -0.496 0.000 0.918 62 E CA -0.569 55.605 56.400 -0.378 0.000 0.765 62 E CB 1.094 30.681 29.700 -0.189 0.000 1.218 62 E HN 0.054 nan 8.360 nan 0.000 0.425 63 Y N 0.304 120.553 120.300 -0.085 0.000 2.524 63 Y HA 0.471 5.024 4.550 0.006 0.000 0.344 63 Y C 0.048 175.913 175.900 -0.058 0.000 1.012 63 Y CA -0.923 57.130 58.100 -0.079 0.000 1.068 63 Y CB 2.408 40.832 38.460 -0.060 0.000 1.249 63 Y HN 0.232 nan 8.280 nan 0.000 0.468 64 T N 2.399 117.022 114.554 0.116 0.000 2.977 64 T HA 0.402 4.756 4.350 0.006 0.000 0.346 64 T C -0.717 174.021 174.700 0.064 0.000 1.140 64 T CA -0.543 61.589 62.100 0.054 0.000 1.040 64 T CB 0.011 68.884 68.868 0.009 0.000 1.046 64 T HN 0.347 nan 8.240 nan 0.000 0.494 65 V N 3.888 123.837 119.914 0.058 0.000 2.530 65 V HA 0.241 4.364 4.120 0.006 0.000 0.282 65 V C 0.257 176.387 176.094 0.059 0.000 1.048 65 V CA -0.616 61.717 62.300 0.056 0.000 0.997 65 V CB 0.433 32.272 31.823 0.027 0.000 0.987 65 V HN 0.834 nan 8.190 nan 0.000 0.477 66 H N 5.029 124.080 119.070 -0.032 0.000 2.488 66 H HA 0.736 5.296 4.556 0.006 0.000 0.322 66 H C -0.967 174.360 175.328 -0.002 0.000 1.078 66 H CA -0.468 55.544 56.048 -0.060 0.000 1.260 66 H CB 0.981 30.641 29.762 -0.170 0.000 1.425 66 H HN 0.487 nan 8.280 nan 0.000 0.471 70 S N -0.532 115.209 115.700 0.068 0.000 2.669 70 S HA 0.265 4.739 4.470 0.006 0.000 0.304 70 S C -0.616 174.251 174.600 0.446 0.000 1.021 70 S CA -0.318 58.003 58.200 0.201 0.000 0.854 70 S CB 0.806 64.107 63.200 0.168 0.000 1.048 70 S HN 0.046 nan 8.310 nan 0.000 0.452 71 D N 2.044 122.644 120.400 0.333 0.000 2.347 71 D HA 0.059 4.702 4.640 0.006 0.000 0.213 71 D C 0.097 176.713 176.300 0.526 0.000 0.985 71 D CA 0.752 55.005 54.000 0.422 0.000 0.879 71 D CB 0.273 41.169 40.800 0.160 0.000 0.919 71 D HN 0.431 nan 8.370 nan 0.000 0.526 72 T N 1.950 116.696 114.554 0.321 0.000 2.756 72 T HA 0.321 4.675 4.350 0.006 0.000 0.290 72 T C 0.532 175.217 174.700 -0.026 0.000 0.985 72 T CA -0.561 61.643 62.100 0.172 0.000 0.955 72 T CB 1.653 70.589 68.868 0.113 0.000 0.930 72 T HN -0.061 nan 8.240 nan 0.000 0.451 73 L N 3.022 124.055 121.223 -0.317 0.000 2.513 73 L HA 0.362 4.706 4.340 0.006 0.000 0.272 73 L C 1.498 178.225 176.870 -0.239 0.000 1.187 73 L CA 0.419 54.905 54.840 -0.590 0.000 0.895 73 L CB 0.036 41.649 42.059 -0.742 0.000 1.147 73 L HN 1.071 nan 8.230 nan 0.000 0.483 74 G N 1.671 110.390 108.800 -0.135 0.000 2.176 74 G HA2 -0.240 3.724 3.960 0.006 0.000 0.232 74 G HA3 -0.240 3.724 3.960 0.006 0.000 0.232 74 G C 0.159 175.068 174.900 0.015 0.000 0.986 74 G CA -0.099 44.975 45.100 -0.044 0.000 0.643 74 G HN 0.676 nan 8.290 nan 0.000 0.522 75 D N 0.799 121.237 120.400 0.064 0.000 2.493 75 D HA 0.144 4.787 4.640 0.006 0.000 0.240 75 D C 1.934 178.257 176.300 0.039 0.000 1.142 75 D CA 0.196 54.233 54.000 0.062 0.000 0.872 75 D CB 0.448 41.308 40.800 0.099 0.000 1.173 75 D HN 0.628 nan 8.370 nan 0.000 0.467 76 R N 3.085 123.597 120.500 0.021 0.000 2.285 76 R HA -0.001 4.343 4.340 0.006 0.000 0.213 76 R C 0.504 176.805 176.300 0.002 0.000 1.068 76 R CA 0.475 56.580 56.100 0.008 0.000 1.004 76 R CB 0.213 30.516 30.300 0.005 0.000 0.873 76 R HN 0.274 nan 8.270 nan 0.000 0.467 81 Q N 0.335 120.030 119.800 -0.175 0.000 2.271 81 Q HA 0.580 4.923 4.340 0.006 0.000 0.258 81 Q C -0.730 175.200 176.000 -0.118 0.000 0.936 81 Q CA -0.374 55.362 55.803 -0.112 0.000 0.909 81 Q CB 1.841 30.527 28.738 -0.087 0.000 1.253 81 Q HN 0.525 nan 8.270 nan 0.000 0.440 82 R N 2.665 123.127 120.500 -0.063 0.000 2.337 82 R HA 0.481 4.824 4.340 0.006 0.000 0.319 82 R C -0.797 175.488 176.300 -0.025 0.000 0.954 82 R CA -0.542 55.537 56.100 -0.035 0.000 0.840 82 R CB 0.962 31.253 30.300 -0.016 0.000 1.164 82 R HN 0.439 nan 8.270 nan 0.000 0.472 83 I N 2.606 123.164 120.570 -0.019 0.000 2.509 83 I HA 0.368 4.541 4.170 0.006 0.000 0.293 83 I C 0.128 176.244 176.117 -0.003 0.000 1.020 83 I CA -0.946 60.343 61.300 -0.017 0.000 1.088 83 I CB 1.886 39.870 38.000 -0.026 0.000 1.267 83 I HN 0.385 nan 8.210 nan 0.000 0.430 84 K N 3.570 123.968 120.400 -0.004 0.000 2.110 84 K HA 0.814 5.137 4.320 0.006 0.000 0.263 84 K C -0.555 176.055 176.600 0.015 0.000 0.975 84 K CA -0.565 55.730 56.287 0.014 0.000 0.895 84 K CB 2.252 34.753 32.500 0.001 0.000 1.060 84 K HN 0.776 nan 8.250 nan 0.000 0.448 85 A N 1.163 124.022 122.820 0.066 0.000 2.393 85 A HA 0.434 4.758 4.320 0.006 0.000 0.306 85 A C -0.080 177.588 177.584 0.140 0.000 1.050 85 A CA -0.636 51.441 52.037 0.068 0.000 0.724 85 A CB 1.517 20.535 19.000 0.029 0.000 1.248 85 A HN 0.663 nan 8.150 nan 0.000 0.424 86 S N 0.629 116.363 115.700 0.057 0.000 2.539 86 S HA 0.136 4.610 4.470 0.006 0.000 0.226 86 S C 0.576 175.183 174.600 0.011 0.000 1.054 86 S CA 0.369 58.585 58.200 0.028 0.000 0.910 86 S CB 0.127 63.320 63.200 -0.012 0.000 0.818 86 S HN 0.692 nan 8.310 nan 0.000 0.490 87 K N 2.403 122.786 120.400 -0.030 0.000 2.138 87 K HA 0.611 4.934 4.320 0.006 0.000 0.263 87 K C -0.725 175.722 176.600 -0.255 0.000 0.965 87 K CA -0.314 55.871 56.287 -0.171 0.000 0.868 87 K CB 1.565 33.983 32.500 -0.136 0.000 1.083 87 K HN 0.243 nan 8.250 nan 0.000 0.443 88 S N 1.253 116.635 115.700 -0.530 0.000 2.536 88 S HA 0.640 5.113 4.470 0.006 0.000 0.271 88 S C -1.152 172.992 174.600 -0.760 0.000 1.134 88 S CA -1.036 56.919 58.200 -0.408 0.000 0.897 88 S CB 0.550 63.732 63.200 -0.030 0.000 1.094 88 S HN 0.388 nan 8.310 nan 0.000 0.473 89 F N 0.839 120.876 119.950 0.145 0.000 2.499 89 F HA 0.563 5.108 4.527 0.030 0.000 0.333 89 F C 0.593 176.564 175.800 0.285 0.000 1.138 89 F CA -0.807 57.293 58.000 0.166 0.000 0.945 89 F CB 1.753 40.808 39.000 0.091 0.000 1.181 89 F HN 0.399 nan 8.300 nan 0.000 0.435 90 R N 0.433 121.142 120.500 0.349 0.000 2.457 90 R HA 0.275 4.618 4.340 0.006 0.000 0.284 90 R C -0.501 175.989 176.300 0.318 0.000 1.024 90 R CA -1.102 55.154 56.100 0.259 0.000 1.025 90 R CB 0.786 31.166 30.300 0.134 0.000 1.063 90 R HN 0.618 nan 8.270 nan 0.000 0.493 91 H N 4.126 123.140 119.070 -0.093 0.000 3.034 91 H HA -0.001 4.559 4.556 0.008 0.000 0.324 91 H C -1.279 174.042 175.328 -0.012 0.000 1.015 91 H CA -0.867 54.928 56.048 -0.422 0.000 1.429 91 H CB 1.022 30.356 29.762 -0.715 0.000 1.429 91 H HN 0.375 nan 8.280 nan 0.000 0.585 92 P HA -0.126 nan 4.420 nan 0.000 0.218 92 P C 1.074 178.450 177.300 0.125 0.000 1.148 92 P CA 1.700 64.819 63.100 0.031 0.000 0.822 92 P CB 0.049 31.749 31.700 -0.001 0.000 0.784 93 G N -1.739 107.219 108.800 0.264 0.000 3.026 93 G HA2 -0.113 3.851 3.960 0.006 0.000 0.208 93 G HA3 -0.113 3.851 3.960 0.006 0.000 0.208 93 G C 0.252 175.293 174.900 0.235 0.000 1.169 93 G CA -0.293 44.975 45.100 0.280 0.000 0.788 93 G HN 0.235 nan 8.290 nan 0.000 0.533 94 Y N 1.589 121.968 120.300 0.132 0.000 2.480 94 Y HA 0.417 4.971 4.550 0.007 0.000 0.338 94 Y C 0.192 176.109 175.900 0.028 0.000 1.220 94 Y CA -0.785 57.351 58.100 0.060 0.000 1.430 94 Y CB 1.076 39.573 38.460 0.063 0.000 1.311 94 Y HN -0.035 nan 8.280 nan 0.000 0.575 95 S N 3.273 118.390 115.700 -0.970 0.000 2.605 95 S HA 0.233 4.706 4.470 0.006 0.000 0.308 95 S C 0.435 174.316 174.600 -1.198 0.000 1.113 95 S CA -0.161 57.537 58.200 -0.836 0.000 1.049 95 S CB 0.544 63.483 63.200 -0.434 0.000 1.001 95 S HN 0.871 nan 8.310 nan 0.000 0.480 96 T N 2.526 116.599 114.554 -0.801 0.000 3.163 96 T HA 0.044 4.397 4.350 0.006 0.000 0.260 96 T C 1.084 175.451 174.700 -0.556 0.000 1.156 96 T CA 0.589 62.381 62.100 -0.513 0.000 1.072 96 T CB -0.063 68.702 68.868 -0.172 0.000 0.937 96 T HN 0.537 nan 8.240 nan 0.000 0.528 97 Q N 1.140 120.599 119.800 -0.568 0.000 2.462 97 Q HA 0.111 4.454 4.340 0.006 0.000 0.224 97 Q C 2.530 178.198 176.000 -0.553 0.000 0.911 97 Q CA 1.721 57.241 55.803 -0.471 0.000 0.925 97 Q CB -0.164 28.401 28.738 -0.289 0.000 1.063 97 Q HN 0.772 nan 8.270 nan 0.000 0.572 98 T N -3.200 111.051 114.554 -0.505 0.000 3.037 98 T HA 0.046 4.400 4.350 0.006 0.000 0.251 98 T C 0.301 174.793 174.700 -0.346 0.000 1.079 98 T CA 0.251 62.118 62.100 -0.389 0.000 1.067 98 T CB 0.010 68.734 68.868 -0.239 0.000 0.948 98 T HN 0.262 nan 8.240 nan 0.000 0.496 99 H N -0.567 118.331 119.070 -0.288 0.000 2.903 99 H HA -0.110 4.449 4.556 0.005 0.000 0.285 99 H C 0.202 175.564 175.328 0.057 0.000 1.231 99 H CA 0.599 56.592 56.048 -0.091 0.000 1.135 99 H CB -2.213 27.456 29.762 -0.156 0.000 1.328 99 H HN 0.485 nan 8.280 nan 0.000 0.388 100 V N 1.558 121.501 119.914 0.049 0.000 2.732 100 V HA 0.158 4.282 4.120 0.006 0.000 0.297 100 V C 0.996 177.196 176.094 0.176 0.000 1.060 100 V CA 0.063 62.432 62.300 0.115 0.000 1.038 100 V CB 1.086 32.936 31.823 0.044 0.000 1.003 100 V HN 0.719 nan 8.190 nan 0.000 0.481 101 N N 3.209 121.988 118.700 0.131 0.000 2.740 101 N HA -0.185 4.558 4.740 0.006 0.000 0.248 101 N C -0.148 175.366 175.510 0.008 0.000 1.062 101 N CA 1.170 54.211 53.050 -0.016 0.000 0.704 101 N CB -1.009 37.456 38.487 -0.036 0.000 0.968 101 N HN 0.894 nan 8.380 nan 0.000 0.547 102 D N 1.315 121.755 120.400 0.067 0.000 2.608 102 D HA 0.305 4.948 4.640 0.006 0.000 0.224 102 D C 0.297 176.476 176.300 -0.201 0.000 1.123 102 D CA -0.133 53.884 54.000 0.027 0.000 1.030 102 D CB -0.298 40.656 40.800 0.256 0.000 1.093 102 D HN 0.517 nan 8.370 nan 0.000 0.497 103 L N -0.493 120.542 121.223 -0.313 0.000 2.424 103 L HA 0.759 5.103 4.340 0.006 0.000 0.258 103 L C -1.104 175.682 176.870 -0.141 0.000 0.995 103 L CA -1.150 53.533 54.840 -0.262 0.000 0.821 103 L CB 2.251 44.066 42.059 -0.406 0.000 1.383 103 L HN 0.094 nan 8.230 nan 0.000 0.410 104 M N 2.578 122.192 119.600 0.023 0.000 2.413 104 M HA 0.537 5.021 4.480 0.006 0.000 0.287 104 M C -2.337 174.117 176.300 0.256 0.000 1.186 104 M CA -0.458 54.942 55.300 0.166 0.000 0.927 104 M CB 2.577 35.195 32.600 0.031 0.000 1.715 104 M HN 0.746 nan 8.290 nan 0.000 0.478 105 L N 4.261 125.719 121.223 0.393 0.000 2.295 105 L HA 0.700 5.043 4.340 0.006 0.000 0.285 105 L C -1.099 176.040 176.870 0.448 0.000 1.035 105 L CA -0.911 54.169 54.840 0.399 0.000 0.806 105 L CB 1.952 44.184 42.059 0.289 0.000 1.214 105 L HN 0.493 nan 8.230 nan 0.000 0.426 106 V N 3.702 123.816 119.914 0.333 0.000 2.448 106 V HA 0.315 4.439 4.120 0.006 0.000 0.295 106 V C -0.068 176.059 176.094 0.056 0.000 1.025 106 V CA -0.838 61.517 62.300 0.092 0.000 0.859 106 V CB 1.752 33.443 31.823 -0.220 0.000 0.988 106 V HN 0.595 nan 8.190 nan 0.000 0.431 107 K N 5.137 125.454 120.400 -0.139 0.000 2.253 107 K HA 0.545 4.869 4.320 0.006 0.000 0.277 107 K C -0.664 175.750 176.600 -0.310 0.000 1.053 107 K CA -0.577 55.384 56.287 -0.544 0.000 0.892 107 K CB 0.737 32.872 32.500 -0.609 0.000 1.102 107 K HN 0.613 nan 8.250 nan 0.000 0.469 108 L N 4.268 125.308 121.223 -0.305 0.000 2.416 108 L HA 0.036 4.380 4.340 0.006 0.000 0.272 108 L C 1.187 177.965 176.870 -0.153 0.000 1.161 108 L CA -0.394 54.344 54.840 -0.170 0.000 0.845 108 L CB 0.343 42.323 42.059 -0.132 0.000 1.119 108 L HN 0.733 nan 8.230 nan 0.000 0.464 109 N N 0.341 118.987 118.700 -0.089 0.000 2.205 109 N HA -0.122 4.622 4.740 0.006 0.000 0.186 109 N C 0.025 175.495 175.510 -0.067 0.000 1.015 109 N CA 1.039 54.048 53.050 -0.068 0.000 0.862 109 N CB 0.158 38.621 38.487 -0.039 0.000 0.986 109 N HN 0.750 nan 8.380 nan 0.000 0.429 110 S N -1.507 114.153 115.700 -0.067 0.000 2.549 110 S HA 0.246 4.719 4.470 0.006 0.000 0.280 110 S C -0.799 173.764 174.600 -0.061 0.000 1.109 110 S CA -1.073 57.094 58.200 -0.056 0.000 0.905 110 S CB 2.185 65.363 63.200 -0.038 0.000 1.081 110 S HN 0.146 nan 8.310 nan 0.000 0.477 111 Q N 1.069 120.838 119.800 -0.051 0.000 2.315 111 Q HA 0.388 4.731 4.340 0.006 0.000 0.289 111 Q C -0.022 175.962 176.000 -0.026 0.000 1.044 111 Q CA -0.128 55.650 55.803 -0.041 0.000 0.920 111 Q CB 0.436 29.160 28.738 -0.024 0.000 1.214 111 Q HN 0.934 nan 8.270 nan 0.000 0.392 112 A N 5.028 127.838 122.820 -0.017 0.000 2.366 112 A HA 0.195 4.518 4.320 0.006 0.000 0.272 112 A C -0.160 177.425 177.584 0.001 0.000 1.135 112 A CA -0.321 51.712 52.037 -0.008 0.000 0.804 112 A CB 0.390 19.394 19.000 0.005 0.000 1.064 112 A HN 0.875 nan 8.150 nan 0.000 0.499 113 R N 3.723 124.221 120.500 -0.004 0.000 2.291 113 R HA 0.236 4.580 4.340 0.006 0.000 0.333 113 R C -0.744 175.560 176.300 0.007 0.000 1.082 113 R CA -0.157 55.943 56.100 0.000 0.000 0.948 113 R CB -0.232 30.064 30.300 -0.006 0.000 1.009 113 R HN 0.754 nan 8.270 nan 0.000 0.460 114 L N 3.960 125.193 121.223 0.017 0.000 2.453 114 L HA 0.063 4.407 4.340 0.006 0.000 0.272 114 L C 0.637 177.517 176.870 0.017 0.000 1.182 114 L CA 0.421 55.276 54.840 0.025 0.000 0.858 114 L CB 0.983 43.063 42.059 0.036 0.000 1.120 114 L HN 0.854 nan 8.230 nan 0.000 0.474 115 S N -0.364 115.346 115.700 0.016 0.000 3.070 115 S HA 0.251 4.724 4.470 0.006 0.000 0.320 115 S C 0.667 175.273 174.600 0.010 0.000 1.215 115 S CA -0.005 58.201 58.200 0.010 0.000 0.956 115 S CB 1.003 64.203 63.200 0.001 0.000 1.337 115 S HN 0.549 nan 8.310 nan 0.000 0.639 116 S N 0.218 115.920 115.700 0.004 0.000 2.414 116 S HA 0.063 4.536 4.470 0.006 0.000 0.227 116 S C 1.446 176.040 174.600 -0.009 0.000 1.022 116 S CA 0.695 58.895 58.200 0.001 0.000 0.958 116 S CB -0.544 62.656 63.200 -0.001 0.000 0.797 116 S HN 0.510 nan 8.310 nan 0.000 0.493 117 M N 1.530 121.122 119.600 -0.013 0.000 2.495 117 M HA 0.369 4.853 4.480 0.006 0.000 0.237 117 M C -0.390 175.894 176.300 -0.027 0.000 1.131 117 M CA 0.225 55.510 55.300 -0.025 0.000 1.032 117 M CB 0.360 32.949 32.600 -0.018 0.000 1.513 117 M HN 0.109 nan 8.290 nan 0.000 0.488 118 V N 1.056 120.966 119.914 -0.007 0.000 2.380 118 V HA 0.394 4.517 4.120 0.006 0.000 0.286 118 V C -0.271 175.853 176.094 0.049 0.000 1.015 118 V CA -0.768 61.541 62.300 0.015 0.000 0.834 118 V CB 1.876 33.706 31.823 0.012 0.000 1.009 118 V HN 0.198 nan 8.190 nan 0.000 0.428 119 K N 2.758 123.212 120.400 0.091 0.000 2.439 119 K HA 0.672 4.996 4.320 0.006 0.000 0.260 119 K C -0.950 175.794 176.600 0.240 0.000 1.032 119 K CA -1.164 55.214 56.287 0.151 0.000 0.882 119 K CB 2.770 35.372 32.500 0.170 0.000 1.420 119 K HN 0.427 nan 8.250 nan 0.000 0.455 120 K N 0.864 121.389 120.400 0.209 0.000 2.118 120 K HA 0.286 4.609 4.320 0.006 0.000 0.267 120 K C -0.427 176.268 176.600 0.159 0.000 0.991 120 K CA -0.645 55.751 56.287 0.182 0.000 0.916 120 K CB 1.784 34.347 32.500 0.106 0.000 1.041 120 K HN 0.203 nan 8.250 nan 0.000 0.455 121 V N 2.372 122.313 119.914 0.045 0.000 2.881 121 V HA 0.115 4.239 4.120 0.006 0.000 0.303 121 V C -0.013 175.941 176.094 -0.234 0.000 1.070 121 V CA -0.297 61.813 62.300 -0.317 0.000 1.074 121 V CB 1.033 32.654 31.823 -0.337 0.000 1.012 121 V HN 0.714 nan 8.190 nan 0.000 0.482 122 R N 5.884 126.184 120.500 -0.334 0.000 2.235 122 R HA 0.414 4.758 4.340 0.006 0.000 0.338 122 R C -0.647 175.551 176.300 -0.170 0.000 1.087 122 R CA -0.491 55.496 56.100 -0.188 0.000 0.948 122 R CB 0.152 30.355 30.300 -0.162 0.000 1.099 122 R HN 0.786 nan 8.270 nan 0.000 0.483 123 L N 6.315 127.476 121.223 -0.103 0.000 2.467 123 L HA 0.263 4.607 4.340 0.006 0.000 0.270 123 L C -1.501 175.337 176.870 -0.054 0.000 1.205 123 L CA -1.721 53.078 54.840 -0.068 0.000 0.828 123 L CB 0.367 42.408 42.059 -0.029 0.000 1.101 123 L HN 0.543 nan 8.230 nan 0.000 0.479 124 P HA 0.130 nan 4.420 nan 0.000 0.274 124 P C -1.003 176.291 177.300 -0.011 0.000 1.246 124 P CA -0.349 62.736 63.100 -0.025 0.000 0.795 124 P CB 1.423 33.116 31.700 -0.012 0.000 1.006 128 c N 2.339 120.936 118.600 -0.005 0.000 2.307 128 c HA 0.437 5.011 4.570 0.006 0.000 0.340 128 c C -0.139 173.945 174.090 -0.010 0.000 1.275 128 c CA -0.733 55.595 56.329 -0.003 0.000 1.811 128 c CB 0.692 43.203 42.510 0.002 0.000 2.372 128 c HN 0.512 nan 8.230 nan 0.000 0.531 129 E N 4.457 124.647 120.200 -0.016 0.000 2.313 129 E HA 0.293 4.646 4.350 0.006 0.000 0.276 129 E C -1.802 174.787 176.600 -0.018 0.000 1.031 129 E CA -1.026 55.362 56.400 -0.021 0.000 0.857 129 E CB 0.602 30.284 29.700 -0.031 0.000 1.040 129 E HN 0.555 nan 8.360 nan 0.000 0.408 133 G N 0.076 108.864 108.800 -0.019 0.000 2.317 133 G HA2 -0.231 3.732 3.960 0.006 0.000 0.227 133 G HA3 -0.231 3.732 3.960 0.006 0.000 0.227 133 G C 0.366 175.253 174.900 -0.022 0.000 1.042 133 G CA 0.251 45.340 45.100 -0.018 0.000 0.623 133 G HN 0.835 nan 8.290 nan 0.000 0.509 134 T N 3.293 117.832 114.554 -0.026 0.000 2.871 134 T HA 0.425 4.779 4.350 0.006 0.000 0.296 134 T C 0.714 175.393 174.700 -0.035 0.000 0.998 134 T CA 1.086 63.168 62.100 -0.029 0.000 1.162 134 T CB 0.887 69.735 68.868 -0.033 0.000 0.947 134 T HN 0.384 nan 8.240 nan 0.000 0.536 135 T N 3.823 118.360 114.554 -0.028 0.000 2.907 135 T HA 0.382 4.735 4.350 0.006 0.000 0.298 135 T C 0.386 175.065 174.700 -0.034 0.000 1.017 135 T CA -0.540 61.543 62.100 -0.028 0.000 1.118 135 T CB 0.131 68.990 68.868 -0.016 0.000 0.948 135 T HN 0.759 nan 8.240 nan 0.000 0.531 136 c N 1.410 119.986 118.600 -0.041 0.000 3.259 136 c HA 0.862 5.436 4.570 0.006 0.000 0.328 136 c C -0.109 173.971 174.090 -0.017 0.000 1.425 136 c CA -0.858 55.444 56.329 -0.045 0.000 1.465 136 c CB 2.076 44.524 42.510 -0.103 0.000 1.890 136 c HN 0.858 nan 8.230 nan 0.000 0.450 137 T N 0.637 115.195 114.554 0.006 0.000 2.952 137 T HA 0.614 4.967 4.350 0.006 0.000 0.305 137 T C -1.321 173.424 174.700 0.075 0.000 1.064 137 T CA -0.367 61.764 62.100 0.053 0.000 1.008 137 T CB 1.688 70.622 68.868 0.110 0.000 1.078 137 T HN 0.762 nan 8.240 nan 0.000 0.459 138 V N 2.926 122.882 119.914 0.070 0.000 2.735 138 V HA 0.919 5.043 4.120 0.006 0.000 0.310 138 V C -0.867 175.247 176.094 0.033 0.000 1.061 138 V CA -0.373 61.987 62.300 0.099 0.000 0.913 138 V CB 2.014 33.942 31.823 0.174 0.000 1.005 138 V HN 1.135 nan 8.190 nan 0.000 0.428 139 S N 3.932 119.627 115.700 -0.008 0.000 2.632 139 S HA 1.054 5.527 4.470 0.006 0.000 0.289 139 S C -0.244 174.244 174.600 -0.187 0.000 1.115 139 S CA -0.222 57.870 58.200 -0.180 0.000 0.889 139 S CB 1.870 64.813 63.200 -0.427 0.000 1.116 139 S HN 1.956 nan 8.310 nan 0.000 0.486 140 G N -0.547 108.062 108.800 -0.318 0.000 2.328 140 G HA2 0.412 4.376 3.960 0.006 0.000 0.295 140 G HA3 0.412 4.376 3.960 0.006 0.000 0.295 140 G C -1.465 173.250 174.900 -0.308 0.000 1.413 140 G CA -0.789 44.150 45.100 -0.269 0.000 0.817 140 G HN 0.630 nan 8.290 nan 0.000 0.546 141 W N 1.222 122.543 121.300 0.035 0.000 3.067 141 W HA 0.380 5.043 4.660 0.004 0.000 0.417 141 W C 1.127 177.749 176.519 0.171 0.000 1.029 141 W CA -0.208 57.173 57.345 0.061 0.000 1.992 141 W CB 0.807 30.273 29.460 0.010 0.000 1.122 141 W HN 0.824 nan 8.180 nan 0.000 0.681 142 G N 0.817 109.801 108.800 0.307 0.000 2.716 142 G HA2 0.082 4.045 3.960 0.006 0.000 0.251 142 G HA3 0.082 4.045 3.960 0.006 0.000 0.251 142 G C 0.219 175.269 174.900 0.250 0.000 1.224 142 G CA -0.070 45.234 45.100 0.340 0.000 0.891 142 G HN -0.085 nan 8.290 nan 0.000 0.561 143 T N -1.770 112.801 114.554 0.029 0.000 2.946 143 T HA 0.215 4.569 4.350 0.006 0.000 0.311 143 T C 1.724 176.354 174.700 -0.117 0.000 1.063 143 T CA 0.795 62.696 62.100 -0.331 0.000 1.139 143 T CB 0.367 68.922 68.868 -0.520 0.000 0.994 143 T HN 0.774 nan 8.240 nan 0.000 0.547 144 T N 0.785 115.272 114.554 -0.110 0.000 3.122 144 T HA 0.285 4.638 4.350 0.006 0.000 0.250 144 T C 0.733 175.389 174.700 -0.073 0.000 1.067 144 T CA 0.160 62.225 62.100 -0.060 0.000 0.966 144 T CB -0.350 68.499 68.868 -0.032 0.000 1.002 144 T HN 0.798 nan 8.240 nan 0.000 0.542 145 T N -2.016 112.474 114.554 -0.106 0.000 2.838 145 T HA 0.739 5.093 4.350 0.006 0.000 0.292 145 T C -0.905 173.729 174.700 -0.111 0.000 1.113 145 T CA -0.850 61.191 62.100 -0.098 0.000 1.008 145 T CB 2.061 70.875 68.868 -0.091 0.000 1.259 145 T HN 0.140 nan 8.240 nan 0.000 0.520 146 S N 0.483 116.110 115.700 -0.122 0.000 2.606 146 S HA 0.446 4.920 4.470 0.006 0.000 0.290 146 S C -2.358 172.111 174.600 -0.219 0.000 1.103 146 S CA -0.810 57.282 58.200 -0.180 0.000 0.870 146 S CB 1.587 64.644 63.200 -0.237 0.000 1.077 146 S HN 0.725 nan 8.310 nan 0.000 0.448 147 P HA 0.059 nan 4.420 nan 0.000 0.226 147 P C -0.242 177.053 177.300 -0.009 0.000 1.153 147 P CA 0.542 63.529 63.100 -0.188 0.000 0.777 147 P CB -0.423 31.212 31.700 -0.108 0.000 0.794 148 D N 0.118 120.491 120.400 -0.046 0.000 2.382 148 D HA 0.171 4.815 4.640 0.006 0.000 0.240 148 D C 0.062 176.324 176.300 -0.064 0.000 1.146 148 D CA 0.038 54.018 54.000 -0.032 0.000 0.897 148 D CB 0.711 41.486 40.800 -0.042 0.000 1.197 148 D HN -0.152 nan 8.370 nan 0.000 0.432 149 V N 1.528 121.397 119.914 -0.075 0.000 2.483 149 V HA 0.576 4.699 4.120 0.006 0.000 0.295 149 V C -0.005 175.964 176.094 -0.208 0.000 1.035 149 V CA -0.293 61.895 62.300 -0.187 0.000 0.896 149 V CB 1.876 33.608 31.823 -0.152 0.000 0.986 149 V HN 0.624 nan 8.190 nan 0.000 0.447 150 T N 5.153 119.496 114.554 -0.352 0.000 3.578 150 T HA 0.415 4.768 4.350 0.006 0.000 0.329 150 T C -1.020 173.517 174.700 -0.271 0.000 0.913 150 T CA -0.230 61.743 62.100 -0.211 0.000 1.029 150 T CB 0.264 69.071 68.868 -0.103 0.000 1.045 150 T HN 0.240 nan 8.240 nan 0.000 0.460 151 F N 5.396 125.372 119.950 0.044 0.000 2.405 151 F HA 0.490 5.021 4.527 0.007 0.000 0.355 151 F C -1.338 174.501 175.800 0.065 0.000 1.121 151 F CA -2.074 55.961 58.000 0.059 0.000 1.112 151 F CB 0.903 39.932 39.000 0.048 0.000 1.126 151 F HN 0.285 nan 8.300 nan 0.000 0.481 152 P HA 0.258 nan 4.420 nan 0.000 0.278 152 P C -0.228 177.223 177.300 0.251 0.000 1.258 152 P CA -0.414 62.814 63.100 0.214 0.000 0.811 152 P CB 1.676 33.483 31.700 0.178 0.000 1.063 153 S N -0.647 115.162 115.700 0.182 0.000 2.492 153 S HA 0.065 4.539 4.470 0.006 0.000 0.218 153 S C 0.014 174.770 174.600 0.259 0.000 1.016 153 S CA 0.371 58.649 58.200 0.130 0.000 0.916 153 S CB -0.092 63.145 63.200 0.062 0.000 0.791 153 S HN 0.585 nan 8.310 nan 0.000 0.513 154 D N 0.866 121.444 120.400 0.296 0.000 2.185 154 D HA 0.438 5.082 4.640 0.006 0.000 0.247 154 D C -0.735 175.664 176.300 0.166 0.000 1.027 154 D CA -0.649 53.531 54.000 0.301 0.000 0.861 154 D CB 1.112 41.992 40.800 0.133 0.000 1.202 154 D HN -0.060 nan 8.370 nan 0.000 0.453 155 L N 2.195 123.372 121.223 -0.077 0.000 2.540 155 L HA 0.126 4.469 4.340 0.006 0.000 0.276 155 L C -0.791 175.836 176.870 -0.405 0.000 1.212 155 L CA 0.555 54.944 54.840 -0.752 0.000 0.893 155 L CB 0.064 41.605 42.059 -0.862 0.000 1.138 155 L HN 0.343 nan 8.230 nan 0.000 0.491 156 M N 4.283 123.646 119.600 -0.395 0.000 2.537 156 M HA 0.357 4.840 4.480 0.006 0.000 0.324 156 M C -0.442 175.718 176.300 -0.233 0.000 1.187 156 M CA -0.220 54.948 55.300 -0.221 0.000 0.993 156 M CB 1.245 33.770 32.600 -0.125 0.000 1.666 156 M HN 0.604 nan 8.290 nan 0.000 0.461 157 c N 0.923 119.434 118.600 -0.148 0.000 2.848 157 c HA 0.939 5.512 4.570 0.006 0.000 0.317 157 c C -0.520 173.543 174.090 -0.045 0.000 1.260 157 c CA -0.656 55.608 56.329 -0.108 0.000 1.656 157 c CB 2.452 44.913 42.510 -0.081 0.000 2.174 157 c HN 0.760 nan 8.230 nan 0.000 0.479 158 V N 2.052 121.958 119.914 -0.014 0.000 3.036 158 V HA 0.357 4.481 4.120 0.006 0.000 0.288 158 V C -1.924 174.179 176.094 0.015 0.000 1.407 158 V CA -0.364 61.936 62.300 0.001 0.000 0.983 158 V CB 2.215 34.039 31.823 0.001 0.000 1.128 158 V HN 0.951 nan 8.190 nan 0.000 0.439 159 D N 4.066 124.473 120.400 0.011 0.000 2.177 159 D HA 0.664 5.308 4.640 0.006 0.000 0.247 159 D C -0.270 176.031 176.300 0.002 0.000 1.063 159 D CA 0.226 54.231 54.000 0.008 0.000 0.867 159 D CB 2.081 42.885 40.800 0.007 0.000 1.168 159 D HN 0.778 nan 8.370 nan 0.000 0.445 160 V N -0.980 118.928 119.914 -0.010 0.000 3.159 160 V HA 0.617 4.741 4.120 0.006 0.000 0.308 160 V C -0.692 175.379 176.094 -0.038 0.000 1.190 160 V CA -1.057 61.233 62.300 -0.017 0.000 1.037 160 V CB 2.407 34.225 31.823 -0.008 0.000 1.060 160 V HN 0.256 nan 8.190 nan 0.000 0.437 161 K N 1.669 122.048 120.400 -0.035 0.000 2.259 161 K HA 0.692 5.015 4.320 0.006 0.000 0.252 161 K C -0.981 175.588 176.600 -0.051 0.000 0.936 161 K CA -0.763 55.499 56.287 -0.041 0.000 0.810 161 K CB 2.131 34.616 32.500 -0.026 0.000 1.143 161 K HN 0.660 nan 8.250 nan 0.000 0.427 162 L N 3.931 125.117 121.223 -0.061 0.000 2.453 162 L HA 0.210 4.554 4.340 0.006 0.000 0.272 162 L C 0.044 176.895 176.870 -0.032 0.000 1.182 162 L CA 0.105 54.909 54.840 -0.061 0.000 0.858 162 L CB 0.088 42.109 42.059 -0.062 0.000 1.120 162 L HN 0.439 nan 8.230 nan 0.000 0.474 163 I N 1.845 122.404 120.570 -0.019 0.000 2.441 163 I HA 0.164 4.338 4.170 0.006 0.000 0.295 163 I C 0.470 176.589 176.117 0.003 0.000 0.994 163 I CA -0.483 60.814 61.300 -0.006 0.000 1.144 163 I CB 2.058 40.059 38.000 0.001 0.000 1.314 163 I HN 0.666 nan 8.210 nan 0.000 0.445 164 S N 5.134 120.836 115.700 0.003 0.000 2.549 164 S HA 0.136 4.609 4.470 0.006 0.000 0.286 164 S C -1.918 172.694 174.600 0.020 0.000 1.314 164 S CA -0.840 57.365 58.200 0.009 0.000 1.062 164 S CB 0.717 63.920 63.200 0.005 0.000 0.865 164 S HN 0.415 nan 8.310 nan 0.000 0.498 165 P HA -0.143 nan 4.420 nan 0.000 0.217 165 P C 1.189 178.513 177.300 0.039 0.000 1.148 165 P CA 1.252 64.378 63.100 0.043 0.000 0.828 165 P CB 0.016 31.741 31.700 0.043 0.000 0.783 166 Q N -1.180 118.635 119.800 0.025 0.000 2.172 166 Q HA -0.109 4.234 4.340 0.006 0.000 0.200 166 Q C 1.801 177.809 176.000 0.012 0.000 0.964 166 Q CA 1.218 57.033 55.803 0.019 0.000 0.855 166 Q CB -0.637 28.108 28.738 0.012 0.000 0.918 166 Q HN 0.312 nan 8.270 nan 0.000 0.444 167 D N -0.950 119.454 120.400 0.007 0.000 2.162 167 D HA -0.057 4.586 4.640 0.006 0.000 0.205 167 D C 1.606 177.897 176.300 -0.015 0.000 0.964 167 D CA 0.524 54.520 54.000 -0.007 0.000 0.847 167 D CB -0.071 40.723 40.800 -0.010 0.000 0.988 167 D HN 0.240 nan 8.370 nan 0.000 0.480 168 c N 0.942 119.546 118.600 0.007 0.000 2.422 168 c HA -0.100 4.474 4.570 0.006 0.000 0.279 168 c C 2.746 176.853 174.090 0.028 0.000 1.305 168 c CA 1.280 57.620 56.329 0.017 0.000 1.757 168 c CB -1.056 41.505 42.510 0.086 0.000 1.962 168 c HN 0.317 nan 8.230 nan 0.000 0.499 169 T N 0.224 114.809 114.554 0.052 0.000 2.833 169 T HA -0.144 4.209 4.350 0.006 0.000 0.269 169 T C 1.732 176.446 174.700 0.024 0.000 1.054 169 T CA 1.135 63.277 62.100 0.070 0.000 1.135 169 T CB -0.239 68.668 68.868 0.064 0.000 0.869 169 T HN 0.637 nan 8.240 nan 0.000 0.466 170 K N 0.592 120.984 120.400 -0.014 0.000 2.360 170 K HA -0.013 4.310 4.320 0.006 0.000 0.201 170 K C 1.888 178.441 176.600 -0.078 0.000 1.046 170 K CA 0.739 57.006 56.287 -0.033 0.000 0.945 170 K CB -0.027 32.451 32.500 -0.038 0.000 0.750 170 K HN 0.260 nan 8.250 nan 0.000 0.464 171 V N -1.036 118.782 119.914 -0.160 0.000 2.788 171 V HA -0.074 4.050 4.120 0.006 0.000 0.241 171 V C 1.281 177.169 176.094 -0.344 0.000 1.083 171 V CA 0.938 63.032 62.300 -0.344 0.000 1.103 171 V CB -0.225 31.212 31.823 -0.644 0.000 0.800 171 V HN 0.196 nan 8.190 nan 0.000 0.476 172 Y N -0.588 119.768 120.300 0.094 0.000 2.462 172 Y HA 0.218 4.772 4.550 0.007 0.000 0.253 172 Y C 1.549 177.524 175.900 0.125 0.000 1.095 172 Y CA -0.566 57.626 58.100 0.153 0.000 1.283 172 Y CB 0.454 39.069 38.460 0.258 0.000 1.138 172 Y HN 0.005 nan 8.280 nan 0.000 0.522 173 K N 0.200 120.721 120.400 0.201 0.000 1.779 173 K HA -0.340 3.983 4.320 0.006 0.000 0.128 173 K C 0.579 177.270 176.600 0.150 0.000 1.288 173 K CA 1.907 58.276 56.287 0.137 0.000 0.398 173 K CB -1.561 30.999 32.500 0.100 0.000 0.609 173 K HN 0.302 nan 8.250 nan 0.000 0.874 174 D N 1.613 122.078 120.400 0.109 0.000 2.203 174 D HA -0.133 4.510 4.640 0.006 0.000 0.199 174 D C 1.501 177.858 176.300 0.095 0.000 0.997 174 D CA 1.508 55.557 54.000 0.082 0.000 0.863 174 D CB -0.258 40.570 40.800 0.047 0.000 0.928 174 D HN 0.320 nan 8.370 nan 0.000 0.458 175 L N 0.352 121.658 121.223 0.139 0.000 2.821 175 L HA 0.075 4.418 4.340 0.006 0.000 0.254 175 L C -0.057 176.971 176.870 0.264 0.000 1.151 175 L CA 0.189 55.102 54.840 0.122 0.000 0.937 175 L CB -0.675 41.458 42.059 0.124 0.000 1.141 175 L HN 0.069 nan 8.230 nan 0.000 0.425 176 L N -0.230 121.128 121.223 0.225 0.000 2.438 176 L HA 0.439 4.783 4.340 0.006 0.000 0.270 176 L C -0.312 176.653 176.870 0.158 0.000 0.972 176 L CA -0.325 54.661 54.840 0.243 0.000 0.831 176 L CB 2.532 44.741 42.059 0.250 0.000 1.273 176 L HN 0.051 nan 8.230 nan 0.000 0.405 177 E N 1.714 122.008 120.200 0.156 0.000 2.235 177 E HA 0.283 4.637 4.350 0.006 0.000 0.265 177 E C -0.061 176.604 176.600 0.109 0.000 0.940 177 E CA -0.809 55.658 56.400 0.111 0.000 0.819 177 E CB 1.689 31.448 29.700 0.098 0.000 1.206 177 E HN 0.512 nan 8.360 nan 0.000 0.409 178 N N 0.317 119.064 118.700 0.078 0.000 2.405 178 N HA -0.127 4.617 4.740 0.006 0.000 0.189 178 N C 1.025 176.583 175.510 0.079 0.000 1.021 178 N CA 0.974 54.062 53.050 0.064 0.000 0.891 178 N CB 0.031 38.539 38.487 0.034 0.000 0.955 178 N HN 0.144 nan 8.380 nan 0.000 0.443 179 S N -0.058 115.711 115.700 0.115 0.000 2.575 179 S HA 0.241 4.715 4.470 0.006 0.000 0.215 179 S C 0.698 175.429 174.600 0.218 0.000 0.966 179 S CA -0.072 58.243 58.200 0.192 0.000 0.911 179 S CB 0.313 63.693 63.200 0.301 0.000 0.780 179 S HN 0.227 nan 8.310 nan 0.000 0.514 180 M N 1.637 121.339 119.600 0.170 0.000 2.318 180 M HA 0.461 4.944 4.480 0.006 0.000 0.347 180 M C -0.836 175.535 176.300 0.118 0.000 1.175 180 M CA -0.538 54.856 55.300 0.157 0.000 1.075 180 M CB 1.540 34.253 32.600 0.188 0.000 1.614 180 M HN 0.078 nan 8.290 nan 0.000 0.456 181 L N 2.625 123.912 121.223 0.107 0.000 2.342 181 L HA 0.695 5.038 4.340 0.006 0.000 0.271 181 L C -1.489 175.431 176.870 0.084 0.000 1.008 181 L CA -0.104 54.783 54.840 0.077 0.000 0.818 181 L CB 1.811 43.901 42.059 0.053 0.000 1.296 181 L HN 0.824 nan 8.230 nan 0.000 0.427 182 c N 3.245 121.877 118.600 0.053 0.000 2.493 182 c HA 1.020 5.593 4.570 0.006 0.000 0.326 182 c C 0.112 174.214 174.090 0.019 0.000 1.200 182 c CA -0.346 56.024 56.329 0.069 0.000 1.739 182 c CB 0.745 43.297 42.510 0.069 0.000 2.300 182 c HN 1.056 nan 8.230 nan 0.000 0.500 183 A N 1.219 124.069 122.820 0.050 0.000 2.609 183 A HA 1.044 5.367 4.320 0.006 0.000 0.291 183 A C -0.409 177.202 177.584 0.044 0.000 1.096 183 A CA 0.241 52.268 52.037 -0.017 0.000 0.684 183 A CB 1.418 20.305 19.000 -0.188 0.000 1.282 183 A HN 2.301 nan 8.150 nan 0.000 0.412 184 G N -1.117 107.690 108.800 0.012 0.000 2.369 184 G HA2 0.468 4.431 3.960 0.006 0.000 0.293 184 G HA3 0.468 4.431 3.960 0.006 0.000 0.293 184 G C -0.675 174.227 174.900 0.004 0.000 1.301 184 G CA -0.009 45.105 45.100 0.023 0.000 0.913 184 G HN 0.945 nan 8.290 nan 0.000 0.540 185 I N -0.645 119.928 120.570 0.004 0.000 4.061 185 I HA 0.628 4.801 4.170 0.006 0.000 0.254 185 I C 1.139 177.252 176.117 -0.006 0.000 1.038 185 I CA 1.032 62.330 61.300 -0.004 0.000 1.945 185 I CB -0.046 37.952 38.000 -0.003 0.000 1.592 185 I HN 1.773 nan 8.210 nan 0.000 0.449 186 S N 0.351 116.045 115.700 -0.010 0.000 2.996 186 S HA -0.089 4.385 4.470 0.006 0.000 0.849 186 S C 0.219 174.814 174.600 -0.008 0.000 0.950 186 S CA -0.090 58.105 58.200 -0.009 0.000 1.370 186 S CB -0.479 62.717 63.200 -0.006 0.000 0.976 186 S HN 0.448 nan 8.310 nan 0.000 0.237 187 K N 1.429 121.822 120.400 -0.011 0.000 2.426 187 K HA 0.097 4.421 4.320 0.006 0.000 0.193 187 K C 0.229 176.824 176.600 -0.008 0.000 1.028 187 K CA 0.087 56.365 56.287 -0.014 0.000 1.047 187 K CB -0.033 32.453 32.500 -0.022 0.000 0.821 187 K HN 0.418 nan 8.250 nan 0.000 0.513 188 K N 2.199 122.598 120.400 -0.002 0.000 2.437 188 K HA -0.038 4.286 4.320 0.006 0.000 0.277 188 K C -0.319 176.293 176.600 0.019 0.000 1.073 188 K CA 0.605 56.895 56.287 0.005 0.000 1.105 188 K CB 0.041 32.546 32.500 0.007 0.000 0.881 188 K HN 0.211 nan 8.250 nan 0.000 0.475 189 N N -0.077 118.635 118.700 0.021 0.000 3.373 189 N HA 0.390 5.133 4.740 0.006 0.000 0.275 189 N C -1.862 173.664 175.510 0.027 0.000 1.489 189 N CA -0.712 52.359 53.050 0.035 0.000 0.872 189 N CB 0.934 39.434 38.487 0.021 0.000 1.555 189 N HN 0.470 nan 8.380 nan 0.000 0.500 190 A N -0.049 122.779 122.820 0.013 0.000 2.261 190 A HA 0.858 5.182 4.320 0.006 0.000 0.323 190 A C -0.557 177.027 177.584 -0.000 0.000 1.107 190 A CA -0.266 51.769 52.037 -0.003 0.000 0.883 190 A CB 1.068 20.035 19.000 -0.055 0.000 1.251 190 A HN 0.717 nan 8.150 nan 0.000 0.502 191 C N -0.906 118.408 119.300 0.023 0.000 3.251 191 C HA 0.412 4.876 4.460 0.006 0.000 0.376 191 C C -0.484 174.563 174.990 0.095 0.000 1.791 191 C CA -0.811 58.242 59.018 0.058 0.000 1.163 191 C CB 0.543 28.310 27.740 0.045 0.000 2.128 191 C HN 0.949 nan 8.230 nan 0.000 0.429 192 N N 0.351 119.130 118.700 0.132 0.000 2.315 192 N HA 0.251 4.995 4.740 0.006 0.000 0.270 192 N C 0.893 176.553 175.510 0.250 0.000 1.329 192 N CA 2.059 55.211 53.050 0.169 0.000 0.860 192 N CB 0.381 38.979 38.487 0.184 0.000 1.095 192 N HN 1.415 nan 8.380 nan 0.000 0.487 193 G N 3.241 112.152 108.800 0.186 0.000 2.179 193 G HA2 -0.187 3.776 3.960 0.006 0.000 0.220 193 G HA3 -0.187 3.776 3.960 0.006 0.000 0.220 193 G C 0.466 175.454 174.900 0.147 0.000 0.990 193 G CA 0.048 45.259 45.100 0.185 0.000 0.646 193 G HN 0.619 nan 8.290 nan 0.000 0.517 194 D N 0.738 121.205 120.400 0.112 0.000 2.360 194 D HA 0.190 4.834 4.640 0.006 0.000 0.210 194 D C 1.192 177.519 176.300 0.046 0.000 1.047 194 D CA 0.473 54.521 54.000 0.081 0.000 0.854 194 D CB 0.305 41.136 40.800 0.051 0.000 0.936 194 D HN 0.325 nan 8.370 nan 0.000 0.514 195 S N -0.288 115.430 115.700 0.030 0.000 2.558 195 S HA 0.285 4.759 4.470 0.006 0.000 0.293 195 S C 1.539 176.123 174.600 -0.027 0.000 1.292 195 S CA 0.872 59.067 58.200 -0.007 0.000 1.063 195 S CB 0.943 64.098 63.200 -0.075 0.000 0.831 195 S HN 0.482 nan 8.310 nan 0.000 0.499 196 G N 2.219 111.009 108.800 -0.017 0.000 2.217 196 G HA2 -0.183 3.781 3.960 0.006 0.000 0.246 196 G HA3 -0.183 3.781 3.960 0.006 0.000 0.246 196 G C 0.413 175.357 174.900 0.074 0.000 0.990 196 G CA -0.138 44.969 45.100 0.012 0.000 0.627 196 G HN 1.139 nan 8.290 nan 0.000 0.522 197 G N 0.999 109.850 108.800 0.086 0.000 2.594 197 G HA2 0.547 4.511 3.960 0.006 0.000 0.243 197 G HA3 0.547 4.511 3.960 0.006 0.000 0.243 197 G C -1.941 173.053 174.900 0.157 0.000 1.229 197 G CA -0.126 45.047 45.100 0.121 0.000 0.843 197 G HN 0.361 nan 8.290 nan 0.000 0.578 198 P HA 0.279 nan 4.420 nan 0.000 0.294 198 P C -1.010 176.390 177.300 0.166 0.000 1.294 198 P CA -0.645 62.563 63.100 0.180 0.000 0.827 198 P CB 2.053 33.891 31.700 0.230 0.000 0.992 199 L N 5.071 126.344 121.223 0.084 0.000 2.301 199 L HA 0.341 4.684 4.340 0.006 0.000 0.278 199 L C -1.014 175.818 176.870 -0.063 0.000 1.022 199 L CA -0.619 54.202 54.840 -0.032 0.000 0.854 199 L CB 0.947 42.825 42.059 -0.301 0.000 1.226 199 L HN 0.047 nan 8.230 nan 0.000 0.429 200 V N 3.869 123.770 119.914 -0.022 0.000 2.472 200 V HA 0.555 4.679 4.120 0.006 0.000 0.290 200 V C -0.314 175.750 176.094 -0.050 0.000 1.037 200 V CA -0.435 61.828 62.300 -0.063 0.000 0.908 200 V CB 1.314 33.099 31.823 -0.064 0.000 0.985 200 V HN 0.879 nan 8.190 nan 0.000 0.454 201 c N 4.120 122.679 118.600 -0.067 0.000 2.535 201 c HA 0.604 5.177 4.570 0.006 0.000 0.319 201 c C 0.617 174.679 174.090 -0.047 0.000 1.171 201 c CA -1.214 55.083 56.329 -0.053 0.000 1.394 201 c CB 1.231 43.703 42.510 -0.064 0.000 1.990 201 c HN 0.991 nan 8.230 nan 0.000 0.466 202 R N 1.816 122.297 120.500 -0.033 0.000 3.405 202 R HA -0.095 4.248 4.340 0.006 0.000 0.258 202 R C 0.705 176.983 176.300 -0.036 0.000 1.030 202 R CA 1.134 57.217 56.100 -0.029 0.000 0.691 202 R CB -1.770 28.513 30.300 -0.028 0.000 1.093 202 R HN 1.879 nan 8.270 nan 0.000 0.448 209 L N 2.451 123.555 121.223 -0.199 0.000 2.584 209 L HA 0.285 4.628 4.340 0.006 0.000 0.272 209 L C 1.180 177.999 176.870 -0.085 0.000 1.195 209 L CA 0.716 55.456 54.840 -0.166 0.000 0.920 209 L CB 0.246 42.207 42.059 -0.163 0.000 1.173 209 L HN 0.744 nan 8.230 nan 0.000 0.489 210 Q N 4.046 123.801 119.800 -0.075 0.000 2.378 210 Q HA 0.421 4.765 4.340 0.006 0.000 0.229 210 Q C 0.470 176.455 176.000 -0.025 0.000 0.882 210 Q CA 0.683 56.456 55.803 -0.050 0.000 0.936 210 Q CB 1.257 29.948 28.738 -0.078 0.000 1.092 210 Q HN 0.864 nan 8.270 nan 0.000 0.535 211 G N -0.120 108.668 108.800 -0.021 0.000 2.559 211 G HA2 0.586 4.550 3.960 0.006 0.000 0.291 211 G HA3 0.586 4.550 3.960 0.006 0.000 0.291 211 G C -1.867 173.116 174.900 0.137 0.000 1.424 211 G CA -0.729 44.403 45.100 0.054 0.000 0.786 211 G HN 0.002 nan 8.290 nan 0.000 0.485 212 L N 0.534 121.876 121.223 0.199 0.000 2.385 212 L HA 0.511 4.855 4.340 0.006 0.000 0.273 212 L C 0.276 177.239 176.870 0.156 0.000 0.990 212 L CA -1.244 53.697 54.840 0.169 0.000 0.821 212 L CB 2.121 44.211 42.059 0.052 0.000 1.279 212 L HN 0.350 nan 8.230 nan 0.000 0.412 213 V N 1.589 121.538 119.914 0.058 0.000 2.720 213 V HA -0.049 4.075 4.120 0.006 0.000 0.307 213 V C 0.853 176.849 176.094 -0.163 0.000 1.071 213 V CA 0.983 63.099 62.300 -0.307 0.000 1.199 213 V CB 1.067 32.774 31.823 -0.193 0.000 0.900 213 V HN 1.027 nan 8.190 nan 0.000 0.494 214 S N 3.809 119.360 115.700 -0.247 0.000 3.608 214 S HA 0.336 4.809 4.470 0.006 0.000 0.234 214 S C -0.337 174.300 174.600 0.061 0.000 1.077 214 S CA 0.087 58.305 58.200 0.031 0.000 0.827 214 S CB 0.611 63.882 63.200 0.117 0.000 0.964 214 S HN 0.907 nan 8.310 nan 0.000 0.547 215 W N 0.133 121.280 121.300 -0.256 0.000 3.066 215 W HA 0.652 5.315 4.660 0.005 0.000 0.330 215 W C -0.391 175.991 176.519 -0.228 0.000 1.253 215 W CA -0.491 56.694 57.345 -0.266 0.000 1.187 215 W CB 0.288 29.554 29.460 -0.325 0.000 1.434 215 W HN 0.508 nan 8.180 nan 0.000 0.572 216 G N 0.573 109.419 108.800 0.077 0.000 2.664 216 G HA2 0.581 4.545 3.960 0.006 0.000 0.303 216 G HA3 0.581 4.545 3.960 0.006 0.000 0.303 216 G C -1.083 173.940 174.900 0.206 0.000 1.243 216 G CA -0.135 44.955 45.100 -0.018 0.000 0.826 216 G HN 0.753 nan 8.290 nan 0.000 0.498 217 T N -1.957 112.715 114.554 0.196 0.000 2.944 217 T HA 0.715 5.069 4.350 0.006 0.000 0.284 217 T C -1.176 173.659 174.700 0.224 0.000 1.010 217 T CA -0.531 61.708 62.100 0.231 0.000 1.025 217 T CB 2.136 71.139 68.868 0.226 0.000 1.079 217 T HN 0.721 nan 8.240 nan 0.000 0.516 218 F N 1.567 121.556 119.950 0.064 0.000 2.547 218 F HA 0.584 5.115 4.527 0.006 0.000 0.316 218 F C -2.295 173.524 175.800 0.033 0.000 1.121 218 F CA -1.986 56.036 58.000 0.037 0.000 0.911 218 F CB 1.133 40.150 39.000 0.028 0.000 1.179 218 F HN 0.516 nan 8.300 nan 0.000 0.443 219 P HA 0.185 nan 4.420 nan 0.000 0.323 219 P C 0.440 177.503 177.300 -0.394 0.000 1.374 219 P CA 1.076 63.620 63.100 -0.928 0.000 0.798 219 P CB -0.126 31.231 31.700 -0.572 0.000 1.763 220 G N -1.712 107.065 108.800 -0.039 0.000 2.320 220 G HA2 -0.331 3.632 3.960 0.006 0.000 0.291 220 G HA3 -0.331 3.632 3.960 0.006 0.000 0.291 220 G C 0.081 174.962 174.900 -0.030 0.000 0.994 220 G CA 0.459 45.539 45.100 -0.033 0.000 0.760 220 G HN 0.582 nan 8.290 nan 0.000 0.514 221 Q N 0.301 120.087 119.800 -0.023 0.000 2.289 221 Q HA 0.239 4.582 4.340 0.006 0.000 0.273 221 Q C -2.087 173.908 176.000 -0.008 0.000 1.029 221 Q CA -1.440 54.353 55.803 -0.017 0.000 0.896 221 Q CB 0.569 29.307 28.738 -0.000 0.000 1.182 221 Q HN 0.183 nan 8.270 nan 0.000 0.385 222 P HA -0.099 nan 4.420 nan 0.000 0.262 222 P C -0.676 176.613 177.300 -0.018 0.000 1.182 222 P CA 0.647 63.738 63.100 -0.015 0.000 0.761 222 P CB 0.411 32.101 31.700 -0.017 0.000 0.795 223 N N -0.234 118.453 118.700 -0.020 0.000 2.909 223 N HA -0.170 4.574 4.740 0.006 0.000 0.242 223 N C -0.746 174.732 175.510 -0.054 0.000 0.975 223 N CA 0.970 53.998 53.050 -0.036 0.000 0.921 223 N CB -1.460 37.002 38.487 -0.042 0.000 1.112 223 N HN 0.492 nan 8.380 nan 0.000 0.581 224 D N 0.648 121.036 120.400 -0.020 0.000 2.485 224 D HA 0.272 4.915 4.640 0.006 0.000 0.221 224 D C -2.234 174.108 176.300 0.070 0.000 1.112 224 D CA -1.325 52.680 54.000 0.008 0.000 0.911 224 D CB 0.749 41.595 40.800 0.077 0.000 1.019 224 D HN 0.132 nan 8.370 nan 0.000 0.516 225 P HA 0.136 nan 4.420 nan 0.000 0.269 225 P C 0.311 177.674 177.300 0.105 0.000 1.217 225 P CA -0.298 62.860 63.100 0.098 0.000 0.783 225 P CB 0.772 32.528 31.700 0.092 0.000 0.898 226 G N 0.644 109.483 108.800 0.065 0.000 2.332 226 G HA2 0.464 4.427 3.960 0.006 0.000 0.310 226 G HA3 0.464 4.427 3.960 0.006 0.000 0.310 226 G C -0.813 174.013 174.900 -0.123 0.000 1.123 226 G CA -0.384 44.676 45.100 -0.067 0.000 0.873 226 G HN 0.331 nan 8.290 nan 0.000 0.460 227 V N 2.956 122.528 119.914 -0.569 0.000 2.407 227 V HA 0.382 4.506 4.120 0.006 0.000 0.278 227 V C -0.658 175.157 176.094 -0.465 0.000 1.037 227 V CA -0.554 61.380 62.300 -0.610 0.000 0.900 227 V CB 0.149 31.062 31.823 -1.518 0.000 0.983 227 V HN 0.603 nan 8.190 nan 0.000 0.459 228 Y N 1.197 121.376 120.300 -0.202 0.000 2.621 228 Y HA 0.504 5.057 4.550 0.005 0.000 0.334 228 Y C 0.855 176.733 175.900 -0.037 0.000 1.074 228 Y CA -1.217 56.828 58.100 -0.093 0.000 1.149 228 Y CB 1.390 39.815 38.460 -0.059 0.000 1.302 228 Y HN 0.449 nan 8.280 nan 0.000 0.501 229 T N 1.901 116.535 114.554 0.134 0.000 2.723 229 T HA 0.086 4.439 4.350 0.006 0.000 0.297 229 T C -0.204 174.536 174.700 0.067 0.000 0.925 229 T CA -0.553 61.562 62.100 0.025 0.000 1.030 229 T CB 0.015 68.796 68.868 -0.145 0.000 0.905 229 T HN 0.438 nan 8.240 nan 0.000 0.502 230 Q N 3.806 123.696 119.800 0.149 0.000 2.300 230 Q HA 0.098 4.442 4.340 0.006 0.000 0.262 230 Q C 0.864 177.031 176.000 0.278 0.000 1.109 230 Q CA -0.325 55.584 55.803 0.177 0.000 0.905 230 Q CB 0.300 29.143 28.738 0.174 0.000 1.280 230 Q HN 0.577 nan 8.270 nan 0.000 0.426 231 V N 3.563 123.583 119.914 0.175 0.000 2.626 231 V HA -0.244 3.879 4.120 0.006 0.000 0.252 231 V C 2.002 178.237 176.094 0.235 0.000 1.067 231 V CA 1.441 63.872 62.300 0.218 0.000 1.081 231 V CB -0.961 30.919 31.823 0.094 0.000 0.686 231 V HN 1.029 nan 8.190 nan 0.000 0.468 232 c N -0.279 118.407 118.600 0.143 0.000 2.479 232 c HA 0.066 4.639 4.570 0.006 0.000 0.292 232 c C 1.577 175.703 174.090 0.060 0.000 1.497 232 c CA 0.103 56.481 56.329 0.082 0.000 1.714 232 c CB -1.797 40.737 42.510 0.040 0.000 1.610 232 c HN 0.571 nan 8.230 nan 0.000 0.589 233 K N -1.361 119.091 120.400 0.087 0.000 2.483 233 K HA 0.275 4.599 4.320 0.006 0.000 0.206 233 K C -0.164 176.203 176.600 -0.388 0.000 1.086 233 K CA 0.037 56.223 56.287 -0.168 0.000 1.052 233 K CB 0.377 32.693 32.500 -0.306 0.000 0.904 233 K HN 0.474 nan 8.250 nan 0.000 0.557 234 F N 0.078 120.075 119.950 0.079 0.000 2.772 234 F HA 0.054 4.583 4.527 0.003 0.000 0.316 234 F C 1.768 177.698 175.800 0.216 0.000 1.114 234 F CA -0.128 57.974 58.000 0.171 0.000 1.191 234 F CB 0.464 39.544 39.000 0.133 0.000 1.065 234 F HN -0.099 nan 8.300 nan 0.000 0.534 235 T N -2.536 112.167 114.554 0.249 0.000 2.915 235 T HA -0.172 4.182 4.350 0.006 0.000 0.269 235 T C 1.944 176.711 174.700 0.113 0.000 1.071 235 T CA 1.264 63.457 62.100 0.155 0.000 1.132 235 T CB -0.041 68.875 68.868 0.080 0.000 0.878 235 T HN 0.277 nan 8.240 nan 0.000 0.479 236 K N -0.429 120.046 120.400 0.125 0.000 2.167 236 K HA -0.013 4.311 4.320 0.006 0.000 0.203 236 K C 2.005 178.671 176.600 0.110 0.000 1.052 236 K CA 0.635 56.971 56.287 0.081 0.000 0.956 236 K CB -0.263 32.278 32.500 0.068 0.000 0.735 236 K HN 0.538 nan 8.250 nan 0.000 0.451 237 W N 1.122 122.458 121.300 0.059 0.000 2.476 237 W HA 0.022 4.700 4.660 0.030 0.000 0.281 237 W C 1.266 177.798 176.519 0.021 0.000 1.230 237 W CA 0.862 58.254 57.345 0.078 0.000 1.287 237 W CB 0.056 29.664 29.460 0.245 0.000 1.108 237 W HN -0.053 nan 8.180 nan 0.000 0.567 238 I N 0.930 121.535 120.570 0.058 0.000 2.315 238 I HA -0.310 3.863 4.170 0.006 0.000 0.248 238 I C 2.583 178.473 176.117 -0.377 0.000 1.117 238 I CA 1.408 62.580 61.300 -0.215 0.000 1.404 238 I CB -0.695 37.331 38.000 0.045 0.000 1.071 238 I HN 0.141 nan 8.210 nan 0.000 0.419 239 N N 0.919 119.484 118.700 -0.225 0.000 2.171 239 N HA -0.178 4.566 4.740 0.006 0.000 0.184 239 N C 1.376 176.716 175.510 -0.283 0.000 1.021 239 N CA 1.490 54.407 53.050 -0.222 0.000 0.854 239 N CB 0.005 38.424 38.487 -0.113 0.000 0.994 239 N HN 0.244 nan 8.380 nan 0.000 0.426 240 D N -0.176 120.056 120.400 -0.281 0.000 2.117 240 D HA -0.066 4.578 4.640 0.006 0.000 0.198 240 D C 1.667 177.724 176.300 -0.406 0.000 0.982 240 D CA 1.053 54.888 54.000 -0.276 0.000 0.828 240 D CB -0.559 40.121 40.800 -0.200 0.000 0.967 240 D HN 0.273 nan 8.370 nan 0.000 0.464 241 T N 1.175 115.333 114.554 -0.661 0.000 2.708 241 T HA -0.117 4.237 4.350 0.006 0.000 0.266 241 T C 2.161 176.415 174.700 -0.743 0.000 1.037 241 T CA 0.971 62.602 62.100 -0.780 0.000 1.146 241 T CB -0.135 67.974 68.868 -1.265 0.000 0.865 241 T HN 0.146 nan 8.240 nan 0.000 0.435 242 M N 0.721 119.792 119.600 -0.881 0.000 2.080 242 M HA -0.119 4.364 4.480 0.006 0.000 0.260 242 M C 2.473 178.559 176.300 -0.357 0.000 1.068 242 M CA 1.635 56.348 55.300 -0.979 0.000 1.109 242 M CB -0.451 31.552 32.600 -0.995 0.000 1.342 242 M HN 0.153 nan 8.290 nan 0.000 0.405 243 K N 0.973 121.204 120.400 -0.282 0.000 2.002 243 K HA -0.217 4.107 4.320 0.006 0.000 0.209 243 K C 2.078 178.603 176.600 -0.125 0.000 1.048 243 K CA 1.646 57.847 56.287 -0.144 0.000 0.930 243 K CB -0.137 32.280 32.500 -0.138 0.000 0.714 243 K HN 0.126 nan 8.250 nan 0.000 0.438 244 K N -0.318 119.972 120.400 -0.182 0.000 2.074 244 K HA -0.199 4.125 4.320 0.006 0.000 0.209 244 K C 1.232 177.691 176.600 -0.234 0.000 1.048 244 K CA 1.641 57.813 56.287 -0.191 0.000 0.926 244 K CB -0.069 32.311 32.500 -0.199 0.000 0.713 244 K HN 0.387 nan 8.250 nan 0.000 0.444 245 H N -0.420 118.551 119.070 -0.165 0.000 2.505 245 H HA 0.098 4.664 4.556 0.018 0.000 0.286 245 H C 0.434 175.843 175.328 0.136 0.000 1.072 245 H CA -0.297 55.723 56.048 -0.047 0.000 1.141 245 H CB 0.399 30.045 29.762 -0.195 0.000 1.550 245 H HN 0.161 nan 8.280 nan 0.000 0.547 246 R N 0.000 120.605 120.500 0.176 0.000 2.786 246 R HA 0.000 4.344 4.340 0.006 0.000 0.208 246 R CA 0.000 56.224 56.100 0.207 0.000 0.921 246 R CB 0.000 30.374 30.300 0.124 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535