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 2bjy_1_F DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIGWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.125 176.094 0.052 0.000 1.182 7 V CA 0.000 62.333 62.300 0.055 0.000 1.235 7 V CB 0.000 31.869 31.823 0.077 0.000 1.184 8 D N 2.089 122.525 120.400 0.061 0.000 2.487 8 D HA 0.432 5.078 4.640 0.009 0.000 0.262 8 D C 0.938 177.290 176.300 0.087 0.000 1.130 8 D CA 0.338 54.367 54.000 0.049 0.000 1.038 8 D CB 1.711 42.530 40.800 0.032 0.000 1.142 8 D HN 0.476 nan 8.370 nan 0.000 0.575 9 T N 0.090 114.680 114.554 0.062 0.000 2.720 9 T HA -0.160 4.195 4.350 0.009 0.000 0.268 9 T C 1.684 176.457 174.700 0.122 0.000 1.037 9 T CA 1.547 63.703 62.100 0.094 0.000 1.144 9 T CB -0.161 68.728 68.868 0.035 0.000 0.864 9 T HN 0.422 nan 8.240 nan 0.000 0.444 10 K N 1.066 121.503 120.400 0.061 0.000 2.009 10 K HA -0.166 4.159 4.320 0.009 0.000 0.210 10 K C 2.432 179.047 176.600 0.025 0.000 1.049 10 K CA 1.660 57.961 56.287 0.024 0.000 0.929 10 K CB -0.232 32.266 32.500 -0.004 0.000 0.714 10 K HN 0.453 nan 8.250 nan 0.000 0.440 11 E N 0.044 120.282 120.200 0.063 0.000 2.110 11 E HA -0.173 4.183 4.350 0.009 0.000 0.193 11 E C 1.803 178.484 176.600 0.135 0.000 0.988 11 E CA 0.917 57.370 56.400 0.090 0.000 0.804 11 E CB -0.141 29.622 29.700 0.104 0.000 0.745 11 E HN 0.225 nan 8.360 nan 0.000 0.458 12 F N 0.902 120.881 119.950 0.047 0.000 2.084 12 F HA -0.198 4.332 4.527 0.006 0.000 0.296 12 F C 1.840 177.698 175.800 0.098 0.000 1.111 12 F CA 0.995 59.032 58.000 0.063 0.000 1.224 12 F CB -0.118 38.889 39.000 0.013 0.000 0.991 12 F HN -0.030 nan 8.300 nan 0.000 0.471 13 L N 0.925 122.158 121.223 0.016 0.000 2.046 13 L HA -0.236 4.110 4.340 0.009 0.000 0.208 13 L C 2.231 179.042 176.870 -0.098 0.000 1.077 13 L CA 1.593 56.393 54.840 -0.066 0.000 0.747 13 L CB -1.700 40.385 42.059 0.044 0.000 0.896 13 L HN 0.210 nan 8.230 nan 0.000 0.432 14 N N -1.333 117.321 118.700 -0.078 0.000 2.166 14 N HA -0.237 4.509 4.740 0.009 0.000 0.186 14 N C 2.036 177.653 175.510 0.178 0.000 1.019 14 N CA 1.114 54.085 53.050 -0.133 0.000 0.856 14 N CB -0.201 38.009 38.487 -0.462 0.000 0.993 14 N HN 0.468 nan 8.380 nan 0.000 0.426 15 H N 0.064 119.177 119.070 0.071 0.000 2.387 15 H HA -0.051 4.510 4.556 0.008 0.000 0.299 15 H C 1.134 176.433 175.328 -0.048 0.000 1.090 15 H CA 1.281 57.369 56.048 0.067 0.000 1.332 15 H CB 0.479 30.200 29.762 -0.069 0.000 1.386 15 H HN 0.258 nan 8.280 nan 0.000 0.516 16 Q N 0.285 119.988 119.800 -0.162 0.000 2.172 16 Q HA -0.059 4.286 4.340 0.009 0.000 0.200 16 Q C 2.747 178.701 176.000 -0.076 0.000 0.964 16 Q CA 0.628 56.349 55.803 -0.135 0.000 0.855 16 Q CB -0.526 28.107 28.738 -0.175 0.000 0.918 16 Q HN 0.336 nan 8.270 nan 0.000 0.444 17 V N 1.554 121.440 119.914 -0.046 0.000 2.287 17 V HA -0.303 3.822 4.120 0.009 0.000 0.248 17 V C 2.385 178.348 176.094 -0.218 0.000 1.053 17 V CA 1.939 64.196 62.300 -0.072 0.000 1.027 17 V CB -1.162 30.688 31.823 0.046 0.000 0.646 17 V HN 0.345 nan 8.190 nan 0.000 0.447 18 A N 0.339 123.150 122.820 -0.015 0.000 1.845 18 A HA -0.259 4.066 4.320 0.009 0.000 0.215 18 A C 2.083 179.548 177.584 -0.197 0.000 1.195 18 A CA 2.201 54.210 52.037 -0.047 0.000 0.616 18 A CB -0.837 18.184 19.000 0.034 0.000 0.832 18 A HN 0.575 nan 8.150 nan 0.000 0.443 19 N N -0.032 118.542 118.700 -0.209 0.000 2.036 19 N HA -0.152 4.593 4.740 0.009 0.000 0.195 19 N C 1.473 176.924 175.510 -0.098 0.000 1.037 19 N CA 1.472 54.422 53.050 -0.167 0.000 0.855 19 N CB -0.568 37.824 38.487 -0.157 0.000 1.033 19 N HN 0.287 nan 8.380 nan 0.000 0.423 20 L N 1.728 122.898 121.223 -0.088 0.000 2.046 20 L HA -0.059 4.286 4.340 0.009 0.000 0.208 20 L C 1.871 178.674 176.870 -0.112 0.000 1.077 20 L CA 1.335 56.164 54.840 -0.018 0.000 0.747 20 L CB -1.271 40.792 42.059 0.006 0.000 0.896 20 L HN 0.270 nan 8.230 nan 0.000 0.432 21 N N -0.573 117.945 118.700 -0.304 0.000 2.166 21 N HA -0.124 4.621 4.740 0.009 0.000 0.186 21 N C 1.873 177.293 175.510 -0.149 0.000 1.019 21 N CA 1.265 54.096 53.050 -0.365 0.000 0.856 21 N CB 0.127 38.047 38.487 -0.944 0.000 0.993 21 N HN 0.183 nan 8.380 nan 0.000 0.426 22 V N 1.176 121.033 119.914 -0.094 0.000 2.307 22 V HA -0.190 3.935 4.120 0.009 0.000 0.245 22 V C 2.068 178.172 176.094 0.016 0.000 1.045 22 V CA 1.203 63.499 62.300 -0.007 0.000 1.024 22 V CB -0.676 31.147 31.823 -0.001 0.000 0.651 22 V HN 0.146 nan 8.190 nan 0.000 0.449 23 F N 1.290 121.131 119.950 -0.181 0.000 2.126 23 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 23 F C 2.548 178.206 175.800 -0.236 0.000 1.096 23 F CA 2.292 60.148 58.000 -0.239 0.000 1.255 23 F CB -0.892 37.914 39.000 -0.322 0.000 0.997 23 F HN 0.089 nan 8.300 nan 0.000 0.479 24 T N -0.262 114.107 114.554 -0.309 0.000 2.720 24 T HA -0.143 4.212 4.350 0.009 0.000 0.268 24 T C 2.190 176.785 174.700 -0.175 0.000 1.037 24 T CA 1.631 63.514 62.100 -0.362 0.000 1.144 24 T CB -0.474 68.170 68.868 -0.374 0.000 0.864 24 T HN 0.103 nan 8.240 nan 0.000 0.444 25 V N 1.274 121.133 119.914 -0.092 0.000 2.427 25 V HA -0.087 4.038 4.120 0.009 0.000 0.248 25 V C 2.451 178.461 176.094 -0.140 0.000 1.051 25 V CA 1.638 63.915 62.300 -0.038 0.000 1.048 25 V CB -0.472 31.384 31.823 0.055 0.000 0.666 25 V HN 0.458 nan 8.190 nan 0.000 0.456 26 K N 0.161 120.467 120.400 -0.157 0.000 2.057 26 K HA -0.174 4.151 4.320 0.009 0.000 0.207 26 K C 2.111 178.532 176.600 -0.298 0.000 1.049 26 K CA 1.700 57.890 56.287 -0.161 0.000 0.931 26 K CB -0.247 32.201 32.500 -0.086 0.000 0.714 26 K HN 0.406 nan 8.250 nan 0.000 0.440 27 I N 0.421 120.700 120.570 -0.485 0.000 2.127 27 I HA -0.328 3.847 4.170 0.009 0.000 0.241 27 I C 2.174 177.982 176.117 -0.514 0.000 1.075 27 I CA 1.751 62.717 61.300 -0.556 0.000 1.334 27 I CB -0.356 37.241 38.000 -0.671 0.000 1.040 27 I HN 0.346 nan 8.210 nan 0.000 0.405 28 H N -0.456 118.218 119.070 -0.661 0.000 2.387 28 H HA -0.240 4.322 4.556 0.010 0.000 0.299 28 H C 2.319 176.905 175.328 -1.237 0.000 1.099 28 H CA 1.353 56.650 56.048 -1.251 0.000 1.315 28 H CB 0.063 28.820 29.762 -1.674 0.000 1.380 28 H HN 0.396 nan 8.280 nan 0.000 0.513 29 Q N 0.958 120.487 119.800 -0.452 0.000 2.030 29 Q HA -0.184 4.162 4.340 0.009 0.000 0.204 29 Q C 2.200 178.197 176.000 -0.005 0.000 0.986 29 Q CA 1.866 57.658 55.803 -0.018 0.000 0.843 29 Q CB -0.061 28.727 28.738 0.083 0.000 0.904 29 Q HN 0.496 nan 8.270 nan 0.000 0.420 30 I N 0.365 120.849 120.570 -0.142 0.000 2.163 30 I HA -0.234 3.941 4.170 0.009 0.000 0.243 30 I C 2.381 178.398 176.117 -0.166 0.000 1.085 30 I CA 1.298 62.521 61.300 -0.129 0.000 1.347 30 I CB -0.648 37.235 38.000 -0.195 0.000 1.044 30 I HN 0.409 nan 8.210 nan 0.000 0.408 31 G N 0.109 108.732 108.800 -0.295 0.000 2.418 31 G HA2 -0.223 3.742 3.960 0.009 0.000 0.217 31 G HA3 -0.223 3.742 3.960 0.009 0.000 0.217 31 G C 1.284 176.086 174.900 -0.163 0.000 1.158 31 G CA 0.399 45.312 45.100 -0.312 0.000 0.771 31 G HN 0.311 nan 8.290 nan 0.000 0.545 32 W N -0.336 120.836 121.300 -0.213 0.000 2.418 32 W HA 0.201 4.870 4.660 0.015 0.000 0.292 32 W C 1.869 178.123 176.519 -0.442 0.000 1.213 32 W CA 0.221 57.350 57.345 -0.361 0.000 1.283 32 W CB -0.852 28.280 29.460 -0.546 0.000 1.119 32 W HN 0.322 nan 8.180 nan 0.000 0.542 33 Y N -1.036 119.241 120.300 -0.038 0.000 2.478 33 Y HA 0.118 4.673 4.550 0.007 0.000 0.261 33 Y C 1.303 177.123 175.900 -0.133 0.000 1.127 33 Y CA -0.500 57.430 58.100 -0.282 0.000 1.288 33 Y CB -0.378 37.504 38.460 -0.963 0.000 1.084 33 Y HN -0.365 nan 8.280 nan 0.000 0.530 34 M N 1.704 121.367 119.600 0.105 0.000 2.248 34 M HA 0.049 4.535 4.480 0.009 0.000 0.343 34 M C -0.479 175.978 176.300 0.262 0.000 1.243 34 M CA 0.734 56.118 55.300 0.139 0.000 1.025 34 M CB 0.138 32.753 32.600 0.026 0.000 1.759 34 M HN 0.084 nan 8.290 nan 0.000 0.452 35 R N 2.823 123.433 120.500 0.183 0.000 2.808 35 R HA 0.841 5.187 4.340 0.009 0.000 0.272 35 R C -0.408 175.942 176.300 0.085 0.000 0.995 35 R CA -0.510 55.657 56.100 0.113 0.000 0.917 35 R CB 2.006 32.339 30.300 0.054 0.000 1.217 35 R HN 1.055 nan 8.270 nan 0.000 0.471 36 G N 0.188 108.998 108.800 0.016 0.000 2.462 36 G HA2 -0.174 3.791 3.960 0.009 0.000 0.685 36 G HA3 -0.174 3.791 3.960 0.009 0.000 0.685 36 G C 0.080 175.011 174.900 0.051 0.000 1.295 36 G CA -0.777 44.287 45.100 -0.060 0.000 0.941 36 G HN 0.703 nan 8.290 nan 0.000 0.554 37 H N 0.110 119.255 119.070 0.125 0.000 2.492 37 H HA -0.078 4.482 4.556 0.007 0.000 0.296 37 H C 2.323 177.774 175.328 0.205 0.000 1.095 37 H CA 1.793 57.933 56.048 0.152 0.000 1.281 37 H CB -0.093 29.741 29.762 0.120 0.000 1.374 37 H HN 0.499 nan 8.280 nan 0.000 0.545 38 N N -0.089 118.797 118.700 0.310 0.000 2.336 38 N HA 0.007 4.752 4.740 0.009 0.000 0.189 38 N C 1.247 176.859 175.510 0.170 0.000 1.113 38 N CA -0.215 53.007 53.050 0.286 0.000 0.858 38 N CB -0.087 38.634 38.487 0.390 0.000 0.970 38 N HN 0.105 nan 8.380 nan 0.000 0.471 39 F N 0.996 120.939 119.950 -0.012 0.000 2.063 39 F HA -0.295 4.242 4.527 0.017 0.000 0.298 39 F C 1.357 177.027 175.800 -0.217 0.000 1.109 39 F CA 1.783 59.660 58.000 -0.204 0.000 1.212 39 F CB -0.261 38.473 39.000 -0.443 0.000 0.973 39 F HN -0.008 nan 8.300 nan 0.000 0.480 40 F N -0.546 119.492 119.950 0.146 0.000 2.113 40 F HA -0.155 4.374 4.527 0.004 0.000 0.297 40 F C 2.857 178.618 175.800 -0.065 0.000 1.103 40 F CA 1.674 59.694 58.000 0.033 0.000 1.248 40 F CB -1.367 37.729 39.000 0.160 0.000 0.999 40 F HN 0.038 nan 8.300 nan 0.000 0.475 41 T N 0.115 114.773 114.554 0.174 0.000 2.652 41 T HA -0.177 4.179 4.350 0.009 0.000 0.267 41 T C 1.974 176.645 174.700 -0.047 0.000 1.039 41 T CA 1.436 63.576 62.100 0.068 0.000 1.153 41 T CB -0.393 68.531 68.868 0.093 0.000 0.863 41 T HN -0.001 nan 8.240 nan 0.000 0.428 42 L N 1.245 122.403 121.223 -0.109 0.000 2.141 42 L HA 0.230 4.575 4.340 0.009 0.000 0.209 42 L C 2.866 179.595 176.870 -0.236 0.000 1.094 42 L CA 1.694 56.422 54.840 -0.188 0.000 0.763 42 L CB -1.451 40.480 42.059 -0.212 0.000 0.908 42 L HN 0.491 nan 8.230 nan 0.000 0.437 43 G N -0.290 108.299 108.800 -0.353 0.000 2.421 43 G HA2 -0.262 3.703 3.960 0.009 0.000 0.216 43 G HA3 -0.262 3.703 3.960 0.009 0.000 0.216 43 G C 1.384 176.156 174.900 -0.214 0.000 1.171 43 G CA 0.792 45.632 45.100 -0.433 0.000 0.775 43 G HN 0.597 nan 8.290 nan 0.000 0.543 44 E N 0.199 120.329 120.200 -0.116 0.000 2.208 44 E HA -0.063 4.292 4.350 0.009 0.000 0.193 44 E C 2.226 178.802 176.600 -0.039 0.000 0.988 44 E CA 1.109 57.482 56.400 -0.045 0.000 0.828 44 E CB -0.158 29.544 29.700 0.003 0.000 0.763 44 E HN 0.278 nan 8.360 nan 0.000 0.478 45 K N 0.073 120.443 120.400 -0.050 0.000 2.155 45 K HA 0.012 4.337 4.320 0.009 0.000 0.203 45 K C 2.015 178.607 176.600 -0.013 0.000 1.052 45 K CA 1.026 57.312 56.287 -0.003 0.000 0.948 45 K CB 0.002 32.517 32.500 0.026 0.000 0.728 45 K HN 0.086 nan 8.250 nan 0.000 0.448 46 M N 1.113 120.650 119.600 -0.105 0.000 2.175 46 M HA -0.111 4.374 4.480 0.009 0.000 0.264 46 M C 1.181 177.404 176.300 -0.128 0.000 1.063 46 M CA 1.514 56.708 55.300 -0.176 0.000 1.119 46 M CB -0.843 31.600 32.600 -0.262 0.000 1.377 46 M HN 0.102 nan 8.290 nan 0.000 0.415 47 D N 0.724 121.075 120.400 -0.082 0.000 2.123 47 D HA -0.168 4.477 4.640 0.009 0.000 0.196 47 D C 1.537 177.858 176.300 0.035 0.000 0.992 47 D CA 1.271 55.261 54.000 -0.016 0.000 0.833 47 D CB -0.220 40.578 40.800 -0.003 0.000 0.954 47 D HN 0.317 nan 8.370 nan 0.000 0.455 48 D N 0.272 120.685 120.400 0.022 0.000 2.097 48 D HA -0.106 4.539 4.640 0.009 0.000 0.195 48 D C 2.275 178.604 176.300 0.048 0.000 0.989 48 D CA 0.382 54.407 54.000 0.042 0.000 0.827 48 D CB -0.345 40.489 40.800 0.056 0.000 0.966 48 D HN 0.106 nan 8.370 nan 0.000 0.456 49 L N 0.015 121.258 121.223 0.033 0.000 2.083 49 L HA -0.175 4.171 4.340 0.009 0.000 0.209 49 L C 2.305 179.209 176.870 0.057 0.000 1.083 49 L CA 1.246 56.125 54.840 0.065 0.000 0.752 49 L CB -0.879 41.129 42.059 -0.085 0.000 0.899 49 L HN 0.120 nan 8.230 nan 0.000 0.433 50 Y N -0.235 119.938 120.300 -0.211 0.000 2.128 50 Y HA -0.325 4.227 4.550 0.004 0.000 0.284 50 Y C 2.701 178.505 175.900 -0.160 0.000 1.154 50 Y CA 2.051 59.970 58.100 -0.300 0.000 1.149 50 Y CB -0.086 38.091 38.460 -0.471 0.000 0.976 50 Y HN 0.149 nan 8.280 nan 0.000 0.505 51 S N -0.102 115.573 115.700 -0.041 0.000 2.356 51 S HA -0.241 4.234 4.470 0.009 0.000 0.223 51 S C 1.911 176.421 174.600 -0.149 0.000 1.032 51 S CA 1.483 59.631 58.200 -0.086 0.000 1.005 51 S CB -0.430 62.773 63.200 0.004 0.000 0.867 51 S HN 0.575 nan 8.310 nan 0.000 0.449 52 E N 0.149 120.274 120.200 -0.125 0.000 2.051 52 E HA -0.130 4.225 4.350 0.009 0.000 0.192 52 E C 1.563 177.909 176.600 -0.423 0.000 0.991 52 E CA 1.066 57.319 56.400 -0.246 0.000 0.799 52 E CB -0.131 29.428 29.700 -0.235 0.000 0.748 52 E HN 0.543 nan 8.360 nan 0.000 0.449 53 F N 0.048 119.874 119.950 -0.207 0.000 2.325 53 F HA 0.058 4.588 4.527 0.004 0.000 0.299 53 F C 2.310 177.935 175.800 -0.293 0.000 1.090 53 F CA 0.901 58.771 58.000 -0.216 0.000 1.392 53 F CB -0.421 38.508 39.000 -0.119 0.000 1.053 53 F HN 0.126 nan 8.300 nan 0.000 0.521 54 G N -0.183 108.455 108.800 -0.269 0.000 2.421 54 G HA2 -0.217 3.748 3.960 0.009 0.000 0.216 54 G HA3 -0.217 3.748 3.960 0.009 0.000 0.216 54 G C 1.540 176.309 174.900 -0.218 0.000 1.171 54 G CA 0.778 45.677 45.100 -0.334 0.000 0.775 54 G HN 0.323 nan 8.290 nan 0.000 0.543 55 E N -0.001 120.074 120.200 -0.208 0.000 2.077 55 E HA -0.134 4.222 4.350 0.009 0.000 0.193 55 E C 2.662 179.137 176.600 -0.207 0.000 0.989 55 E CA 0.841 57.144 56.400 -0.162 0.000 0.800 55 E CB -0.118 29.500 29.700 -0.137 0.000 0.746 55 E HN 0.500 nan 8.360 nan 0.000 0.452 56 Q N 0.016 119.583 119.800 -0.388 0.000 2.061 56 Q HA -0.206 4.139 4.340 0.009 0.000 0.204 56 Q C 2.286 178.110 176.000 -0.293 0.000 0.984 56 Q CA 1.207 56.602 55.803 -0.679 0.000 0.846 56 Q CB -0.160 28.036 28.738 -0.902 0.000 0.902 56 Q HN 0.299 nan 8.270 nan 0.000 0.421 57 M N 1.069 120.565 119.600 -0.173 0.000 2.065 57 M HA -0.227 4.258 4.480 0.009 0.000 0.259 57 M C 1.486 177.750 176.300 -0.060 0.000 1.071 57 M CA 2.002 57.241 55.300 -0.100 0.000 1.109 57 M CB -0.705 31.813 32.600 -0.136 0.000 1.313 57 M HN 0.099 nan 8.290 nan 0.000 0.408 58 D N -0.085 120.276 120.400 -0.064 0.000 2.104 58 D HA -0.188 4.458 4.640 0.009 0.000 0.194 58 D C 1.810 178.122 176.300 0.019 0.000 0.994 58 D CA 1.835 55.821 54.000 -0.022 0.000 0.830 58 D CB -0.058 40.724 40.800 -0.030 0.000 0.959 58 D HN 0.544 nan 8.370 nan 0.000 0.452 59 E N -0.678 119.549 120.200 0.046 0.000 2.110 59 E HA -0.125 4.230 4.350 0.009 0.000 0.193 59 E C 2.283 178.976 176.600 0.154 0.000 0.988 59 E CA 0.731 57.211 56.400 0.134 0.000 0.804 59 E CB 0.127 29.990 29.700 0.272 0.000 0.745 59 E HN 0.158 nan 8.360 nan 0.000 0.458 60 V N 1.150 121.162 119.914 0.163 0.000 2.295 60 V HA -0.267 3.858 4.120 0.009 0.000 0.246 60 V C 2.272 178.402 176.094 0.060 0.000 1.049 60 V CA 1.892 64.275 62.300 0.138 0.000 1.024 60 V CB -0.610 31.287 31.823 0.124 0.000 0.648 60 V HN 0.330 nan 8.190 nan 0.000 0.447 61 A N -0.577 122.265 122.820 0.036 0.000 1.930 61 A HA -0.210 4.116 4.320 0.009 0.000 0.217 61 A C 2.152 179.749 177.584 0.021 0.000 1.175 61 A CA 1.700 53.749 52.037 0.020 0.000 0.627 61 A CB -0.407 18.608 19.000 0.025 0.000 0.815 61 A HN 0.630 nan 8.150 nan 0.000 0.443 62 E N -0.937 119.281 120.200 0.031 0.000 2.107 62 E HA -0.179 4.176 4.350 0.009 0.000 0.191 62 E C 2.262 178.876 176.600 0.023 0.000 0.982 62 E CA 0.992 57.407 56.400 0.026 0.000 0.809 62 E CB -0.092 29.626 29.700 0.030 0.000 0.756 62 E HN 0.430 nan 8.360 nan 0.000 0.459 63 R N 1.309 121.828 120.500 0.032 0.000 2.073 63 R HA -0.134 4.211 4.340 0.009 0.000 0.234 63 R C 2.163 178.469 176.300 0.011 0.000 1.134 63 R CA 0.949 57.062 56.100 0.021 0.000 0.952 63 R CB -0.822 29.494 30.300 0.027 0.000 0.850 63 R HN 0.173 nan 8.270 nan 0.000 0.433 64 L N -0.013 121.215 121.223 0.009 0.000 2.012 64 L HA -0.147 4.198 4.340 0.009 0.000 0.210 64 L C 1.812 178.674 176.870 -0.014 0.000 1.073 64 L CA 1.752 56.586 54.840 -0.009 0.000 0.748 64 L CB -0.885 41.156 42.059 -0.030 0.000 0.891 64 L HN 0.232 nan 8.230 nan 0.000 0.431 65 L N 0.062 121.280 121.223 -0.009 0.000 1.990 65 L HA -0.193 4.152 4.340 0.009 0.000 0.213 65 L C 2.757 179.625 176.870 -0.004 0.000 1.072 65 L CA 2.191 57.027 54.840 -0.006 0.000 0.755 65 L CB -2.011 40.050 42.059 0.002 0.000 0.889 65 L HN 0.443 nan 8.230 nan 0.000 0.432 66 A N -0.148 122.672 122.820 -0.000 0.000 2.024 66 A HA -0.167 4.159 4.320 0.009 0.000 0.220 66 A C 1.905 179.487 177.584 -0.004 0.000 1.164 66 A CA 1.693 53.729 52.037 -0.001 0.000 0.643 66 A CB -0.805 18.195 19.000 0.000 0.000 0.806 66 A HN 0.603 nan 8.150 nan 0.000 0.451 67 I N -4.855 115.712 120.570 -0.005 0.000 3.855 67 I HA 0.498 4.673 4.170 0.009 0.000 0.327 67 I C 1.034 177.146 176.117 -0.008 0.000 1.359 67 I CA 0.475 61.771 61.300 -0.006 0.000 1.142 67 I CB -0.368 37.630 38.000 -0.004 0.000 1.041 67 I HN 0.312 nan 8.210 nan 0.000 0.403 68 G N 1.148 109.943 108.800 -0.009 0.000 2.136 68 G HA2 -0.213 3.752 3.960 0.009 0.000 0.242 68 G HA3 -0.213 3.752 3.960 0.009 0.000 0.242 68 G C 0.503 175.393 174.900 -0.018 0.000 0.989 68 G CA -0.108 44.985 45.100 -0.011 0.000 0.682 68 G HN 0.847 nan 8.290 nan 0.000 0.522 69 G N -0.802 107.982 108.800 -0.025 0.000 2.580 69 G HA2 0.563 4.529 3.960 0.009 0.000 0.278 69 G HA3 0.563 4.529 3.960 0.009 0.000 0.278 69 G C -0.018 174.849 174.900 -0.056 0.000 1.212 69 G CA 0.451 45.523 45.100 -0.046 0.000 0.939 69 G HN 0.850 nan 8.290 nan 0.000 0.513 70 S N 1.660 117.304 115.700 -0.094 0.000 2.653 70 S HA 0.431 4.906 4.470 0.009 0.000 0.272 70 S C -2.586 171.908 174.600 -0.177 0.000 1.221 70 S CA -0.600 57.544 58.200 -0.094 0.000 1.149 70 S CB 1.784 64.942 63.200 -0.069 0.000 1.029 70 S HN 0.361 nan 8.310 nan 0.000 0.481 71 P HA 0.143 nan 4.420 nan 0.000 0.268 71 P C -0.448 176.830 177.300 -0.037 0.000 1.204 71 P CA -0.158 62.870 63.100 -0.121 0.000 0.768 71 P CB 0.150 31.856 31.700 0.011 0.000 0.842 72 F N 1.218 121.258 119.950 0.150 0.000 2.607 72 F HA 0.051 4.583 4.527 0.007 0.000 0.374 72 F C 1.445 177.379 175.800 0.223 0.000 1.104 72 F CA 0.601 58.689 58.000 0.147 0.000 1.296 72 F CB 0.166 39.316 39.000 0.250 0.000 1.085 72 F HN 0.306 nan 8.300 nan 0.000 0.584 73 S N -0.201 115.582 115.700 0.139 0.000 3.025 73 S HA 0.262 4.737 4.470 0.009 0.000 0.251 73 S C -0.419 174.072 174.600 -0.181 0.000 0.954 73 S CA -0.221 58.029 58.200 0.084 0.000 1.092 73 S CB 0.016 63.285 63.200 0.115 0.000 1.079 73 S HN 0.727 nan 8.310 nan 0.000 0.543 74 T N -1.519 112.640 114.554 -0.658 0.000 2.894 74 T HA 0.633 4.989 4.350 0.009 0.000 0.309 74 T C 0.519 174.605 174.700 -1.023 0.000 1.208 74 T CA -0.834 60.925 62.100 -0.569 0.000 1.016 74 T CB 0.903 69.591 68.868 -0.301 0.000 1.192 74 T HN -0.072 nan 8.240 nan 0.000 0.491 75 L N 1.493 122.424 121.223 -0.488 0.000 2.042 75 L HA 0.019 4.364 4.340 0.009 0.000 0.210 75 L C 2.878 179.619 176.870 -0.215 0.000 1.076 75 L CA 1.684 56.385 54.840 -0.232 0.000 0.749 75 L CB -0.647 41.414 42.059 0.003 0.000 0.893 75 L HN 0.829 nan 8.230 nan 0.000 0.432 76 K N 0.675 120.949 120.400 -0.210 0.000 2.032 76 K HA -0.231 4.094 4.320 0.009 0.000 0.209 76 K C 1.824 178.292 176.600 -0.221 0.000 1.048 76 K CA 1.945 58.136 56.287 -0.160 0.000 0.927 76 K CB -0.229 32.199 32.500 -0.119 0.000 0.712 76 K HN 0.463 nan 8.250 nan 0.000 0.441 77 E N -0.350 119.646 120.200 -0.340 0.000 2.077 77 E HA -0.134 4.221 4.350 0.009 0.000 0.193 77 E C 2.129 178.477 176.600 -0.420 0.000 0.989 77 E CA 1.513 57.653 56.400 -0.435 0.000 0.800 77 E CB -0.293 29.182 29.700 -0.375 0.000 0.746 77 E HN 0.411 nan 8.360 nan 0.000 0.452 78 F N 0.949 120.786 119.950 -0.189 0.000 2.134 78 F HA -0.184 4.351 4.527 0.013 0.000 0.299 78 F C 2.344 178.046 175.800 -0.164 0.000 1.097 78 F CA 0.353 58.261 58.000 -0.153 0.000 1.264 78 F CB -0.278 38.693 39.000 -0.048 0.000 1.001 78 F HN -0.031 nan 8.300 nan 0.000 0.479 79 L N 0.148 121.389 121.223 0.030 0.000 2.046 79 L HA -0.196 4.150 4.340 0.009 0.000 0.208 79 L C 2.279 179.110 176.870 -0.065 0.000 1.077 79 L CA 1.430 56.263 54.840 -0.011 0.000 0.747 79 L CB -0.655 41.398 42.059 -0.009 0.000 0.896 79 L HN 0.190 nan 8.230 nan 0.000 0.432 80 E N 0.033 120.158 120.200 -0.125 0.000 2.204 80 E HA -0.191 4.164 4.350 0.009 0.000 0.195 80 E C 1.401 177.908 176.600 -0.155 0.000 0.990 80 E CA 1.334 57.648 56.400 -0.143 0.000 0.821 80 E CB -0.022 29.560 29.700 -0.197 0.000 0.750 80 E HN 0.587 nan 8.360 nan 0.000 0.477 81 N N -0.497 118.071 118.700 -0.220 0.000 2.332 81 N HA 0.130 4.876 4.740 0.009 0.000 0.190 81 N C -0.197 175.227 175.510 -0.143 0.000 1.117 81 N CA 0.029 52.968 53.050 -0.185 0.000 0.883 81 N CB 0.720 38.937 38.487 -0.450 0.000 1.089 81 N HN -0.031 nan 8.380 nan 0.000 0.480 82 A N 0.631 123.354 122.820 -0.163 0.000 2.462 82 A HA 0.250 4.575 4.320 0.009 0.000 0.243 82 A C 1.158 178.684 177.584 -0.098 0.000 1.076 82 A CA -0.050 51.855 52.037 -0.220 0.000 0.773 82 A CB 0.217 19.147 19.000 -0.117 0.000 1.010 82 A HN 0.329 nan 8.150 nan 0.000 0.493 83 S N 1.232 116.879 115.700 -0.087 0.000 2.492 83 S HA 0.082 4.558 4.470 0.009 0.000 0.218 83 S C 0.438 175.041 174.600 0.005 0.000 1.016 83 S CA 0.316 58.556 58.200 0.067 0.000 0.916 83 S CB -0.346 62.991 63.200 0.229 0.000 0.791 83 S HN 0.469 nan 8.310 nan 0.000 0.513 84 V N 3.239 123.125 119.914 -0.048 0.000 2.485 84 V HA 0.181 4.307 4.120 0.009 0.000 0.287 84 V C 0.205 176.281 176.094 -0.029 0.000 1.022 84 V CA 0.112 62.378 62.300 -0.057 0.000 1.067 84 V CB 0.263 32.036 31.823 -0.083 0.000 0.967 84 V HN 0.467 nan 8.190 nan 0.000 0.479 85 E N 4.267 124.455 120.200 -0.020 0.000 2.242 85 E HA 0.547 4.902 4.350 0.009 0.000 0.275 85 E C -0.397 176.202 176.600 -0.001 0.000 1.002 85 E CA -0.593 55.802 56.400 -0.008 0.000 0.841 85 E CB 1.488 31.183 29.700 -0.008 0.000 1.109 85 E HN 0.873 nan 8.360 nan 0.000 0.394 86 E N 0.254 120.457 120.200 0.005 0.000 2.317 86 E HA 0.753 5.108 4.350 0.009 0.000 0.270 86 E C -1.587 175.019 176.600 0.010 0.000 0.885 86 E CA -1.330 55.078 56.400 0.014 0.000 0.760 86 E CB 1.889 31.605 29.700 0.027 0.000 1.227 86 E HN 0.389 nan 8.360 nan 0.000 0.434 87 A N 2.910 125.737 122.820 0.010 0.000 2.398 87 A HA 0.593 4.918 4.320 0.009 0.000 0.301 87 A C -2.549 175.038 177.584 0.005 0.000 1.041 87 A CA -1.538 50.496 52.037 -0.005 0.000 0.711 87 A CB 0.938 19.922 19.000 -0.027 0.000 1.240 87 A HN 0.599 nan 8.150 nan 0.000 0.420 88 P HA 0.052 nan 4.420 nan 0.000 0.271 88 P C -0.975 176.300 177.300 -0.041 0.000 1.218 88 P CA 0.113 63.223 63.100 0.017 0.000 0.780 88 P CB 0.366 32.076 31.700 0.017 0.000 0.901 89 Y N 2.170 122.353 120.300 -0.195 0.000 2.640 89 Y HA 0.075 4.631 4.550 0.009 0.000 0.355 89 Y C 1.501 177.239 175.900 -0.270 0.000 1.088 89 Y CA 0.686 58.564 58.100 -0.370 0.000 1.443 89 Y CB 0.001 37.890 38.460 -0.951 0.000 1.224 89 Y HN 0.446 nan 8.280 nan 0.000 0.516 90 T N 1.124 115.430 114.554 -0.413 0.000 3.286 90 T HA 0.156 4.511 4.350 0.009 0.000 0.237 90 T C 0.288 174.794 174.700 -0.324 0.000 0.969 90 T CA -0.258 61.691 62.100 -0.252 0.000 1.298 90 T CB -0.181 68.602 68.868 -0.142 0.000 1.053 90 T HN 0.420 nan 8.240 nan 0.000 0.402 91 K N 2.876 123.051 120.400 -0.374 0.000 2.237 91 K HA 0.512 4.837 4.320 0.009 0.000 0.270 91 K C -2.979 173.327 176.600 -0.490 0.000 1.015 91 K CA -1.897 54.202 56.287 -0.314 0.000 0.949 91 K CB -0.211 32.163 32.500 -0.210 0.000 0.976 91 K HN 0.082 nan 8.250 nan 0.000 0.472 92 P HA 0.064 nan 4.420 nan 0.000 0.268 92 P C -1.124 176.120 177.300 -0.093 0.000 1.204 92 P CA -0.135 62.910 63.100 -0.092 0.000 0.768 92 P CB 0.544 32.265 31.700 0.035 0.000 0.842 93 K N 0.987 121.412 120.400 0.042 0.000 2.259 93 K HA 0.471 4.796 4.320 0.009 0.000 0.249 93 K C 0.270 176.948 176.600 0.131 0.000 0.942 93 K CA -0.752 55.573 56.287 0.063 0.000 0.816 93 K CB 1.406 33.944 32.500 0.064 0.000 1.155 93 K HN 0.421 nan 8.250 nan 0.000 0.428 94 T N -1.003 113.599 114.554 0.079 0.000 2.828 94 T HA 0.072 4.427 4.350 0.009 0.000 0.290 94 T C 1.358 176.116 174.700 0.096 0.000 1.019 94 T CA -0.656 61.489 62.100 0.075 0.000 1.031 94 T CB 0.517 69.413 68.868 0.046 0.000 1.001 94 T HN 0.697 nan 8.240 nan 0.000 0.531 95 M N 0.314 119.975 119.600 0.102 0.000 2.159 95 M HA -0.047 4.439 4.480 0.009 0.000 0.263 95 M C 1.409 177.793 176.300 0.140 0.000 1.063 95 M CA 1.649 57.026 55.300 0.129 0.000 1.110 95 M CB -1.302 31.398 32.600 0.166 0.000 1.374 95 M HN 0.616 nan 8.290 nan 0.000 0.411 96 D N 0.471 120.942 120.400 0.119 0.000 2.104 96 D HA -0.204 4.441 4.640 0.009 0.000 0.194 96 D C 2.119 178.465 176.300 0.077 0.000 0.994 96 D CA 1.899 55.960 54.000 0.103 0.000 0.830 96 D CB -0.252 40.583 40.800 0.058 0.000 0.959 96 D HN 0.662 nan 8.370 nan 0.000 0.452 97 Q N 0.081 119.916 119.800 0.058 0.000 2.084 97 Q HA -0.105 4.241 4.340 0.009 0.000 0.202 97 Q C 2.616 178.638 176.000 0.036 0.000 0.978 97 Q CA 0.753 56.580 55.803 0.039 0.000 0.844 97 Q CB -0.042 28.713 28.738 0.028 0.000 0.898 97 Q HN 0.324 nan 8.270 nan 0.000 0.426 98 L N -0.269 120.986 121.223 0.053 0.000 2.017 98 L HA -0.194 4.152 4.340 0.009 0.000 0.208 98 L C 2.428 179.285 176.870 -0.022 0.000 1.073 98 L CA 0.676 55.535 54.840 0.030 0.000 0.745 98 L CB -0.346 41.743 42.059 0.051 0.000 0.894 98 L HN 0.339 nan 8.230 nan 0.000 0.432 99 M N -0.541 119.063 119.600 0.005 0.000 2.159 99 M HA -0.199 4.286 4.480 0.009 0.000 0.263 99 M C 2.075 178.366 176.300 -0.016 0.000 1.063 99 M CA 1.585 56.872 55.300 -0.021 0.000 1.110 99 M CB -0.977 31.705 32.600 0.136 0.000 1.374 99 M HN 0.217 nan 8.290 nan 0.000 0.411 100 E N -0.044 120.169 120.200 0.022 0.000 2.150 100 E HA -0.199 4.157 4.350 0.009 0.000 0.193 100 E C 1.602 178.194 176.600 -0.013 0.000 0.985 100 E CA 1.118 57.528 56.400 0.017 0.000 0.814 100 E CB 0.021 29.739 29.700 0.030 0.000 0.752 100 E HN 0.401 nan 8.360 nan 0.000 0.466 101 D N 0.240 120.626 120.400 -0.022 0.000 2.117 101 D HA -0.138 4.508 4.640 0.009 0.000 0.198 101 D C 1.853 178.119 176.300 -0.056 0.000 0.982 101 D CA 0.598 54.578 54.000 -0.032 0.000 0.828 101 D CB -0.020 40.768 40.800 -0.020 0.000 0.967 101 D HN 0.101 nan 8.370 nan 0.000 0.464 102 L N 0.000 121.167 121.223 -0.094 0.000 1.994 102 L HA -0.166 4.180 4.340 0.009 0.000 0.208 102 L C 2.282 179.064 176.870 -0.147 0.000 1.071 102 L CA 1.257 56.011 54.840 -0.144 0.000 0.745 102 L CB -0.473 41.376 42.059 -0.350 0.000 0.892 102 L HN 0.029 nan 8.230 nan 0.000 0.431 103 V N 0.303 120.143 119.914 -0.124 0.000 2.287 103 V HA -0.242 3.884 4.120 0.009 0.000 0.248 103 V C 2.740 178.799 176.094 -0.058 0.000 1.053 103 V CA 1.873 64.145 62.300 -0.047 0.000 1.027 103 V CB -1.448 30.398 31.823 0.037 0.000 0.646 103 V HN 0.675 nan 8.190 nan 0.000 0.447 104 G N -0.340 108.428 108.800 -0.054 0.000 2.476 104 G HA2 -0.301 3.665 3.960 0.009 0.000 0.218 104 G HA3 -0.301 3.665 3.960 0.009 0.000 0.218 104 G C 1.685 176.520 174.900 -0.108 0.000 1.164 104 G CA 1.795 46.861 45.100 -0.057 0.000 0.768 104 G HN 0.488 nan 8.290 nan 0.000 0.560 105 T N 1.124 115.584 114.554 -0.157 0.000 2.777 105 T HA 0.020 4.376 4.350 0.009 0.000 0.266 105 T C 2.440 176.854 174.700 -0.476 0.000 1.040 105 T CA 0.822 62.749 62.100 -0.288 0.000 1.141 105 T CB -0.171 68.548 68.868 -0.248 0.000 0.868 105 T HN 0.147 nan 8.240 nan 0.000 0.444 106 L N 0.644 121.612 121.223 -0.424 0.000 2.046 106 L HA -0.107 4.239 4.340 0.009 0.000 0.208 106 L C 2.761 179.498 176.870 -0.221 0.000 1.077 106 L CA 1.420 56.029 54.840 -0.386 0.000 0.747 106 L CB -0.463 41.498 42.059 -0.163 0.000 0.896 106 L HN 0.320 nan 8.230 nan 0.000 0.432 107 E N -0.064 120.058 120.200 -0.130 0.000 2.072 107 E HA -0.258 4.098 4.350 0.009 0.000 0.191 107 E C 2.221 178.776 176.600 -0.076 0.000 0.985 107 E CA 1.117 57.479 56.400 -0.065 0.000 0.801 107 E CB -0.116 29.569 29.700 -0.026 0.000 0.750 107 E HN 0.406 nan 8.360 nan 0.000 0.452 108 L N 0.865 122.022 121.223 -0.111 0.000 2.017 108 L HA -0.198 4.147 4.340 0.009 0.000 0.208 108 L C 2.217 179.033 176.870 -0.089 0.000 1.073 108 L CA 1.158 55.951 54.840 -0.078 0.000 0.745 108 L CB -0.094 41.915 42.059 -0.082 0.000 0.894 108 L HN 0.137 nan 8.230 nan 0.000 0.432 109 L N -0.357 120.725 121.223 -0.234 0.000 2.017 109 L HA -0.249 4.096 4.340 0.009 0.000 0.208 109 L C 2.890 179.568 176.870 -0.320 0.000 1.073 109 L CA 1.624 56.253 54.840 -0.351 0.000 0.745 109 L CB -0.606 41.074 42.059 -0.632 0.000 0.894 109 L HN 0.339 nan 8.230 nan 0.000 0.432 110 R N 0.246 120.623 120.500 -0.205 0.000 2.080 110 R HA -0.206 4.139 4.340 0.009 0.000 0.236 110 R C 1.865 178.209 176.300 0.074 0.000 1.137 110 R CA 2.233 58.303 56.100 -0.051 0.000 0.943 110 R CB -0.293 30.004 30.300 -0.005 0.000 0.846 110 R HN 0.359 nan 8.270 nan 0.000 0.431 111 D N 0.232 120.667 120.400 0.059 0.000 2.144 111 D HA -0.138 4.507 4.640 0.009 0.000 0.200 111 D C 1.807 178.203 176.300 0.159 0.000 0.978 111 D CA 1.177 55.232 54.000 0.091 0.000 0.833 111 D CB -0.153 40.681 40.800 0.058 0.000 0.961 111 D HN 0.457 nan 8.370 nan 0.000 0.470 112 E N -0.351 119.985 120.200 0.227 0.000 2.072 112 E HA -0.158 4.198 4.350 0.009 0.000 0.191 112 E C 2.037 179.002 176.600 0.609 0.000 0.985 112 E CA 0.561 57.201 56.400 0.401 0.000 0.801 112 E CB -0.077 29.875 29.700 0.421 0.000 0.750 112 E HN 0.292 nan 8.360 nan 0.000 0.452 113 Y N 1.303 121.802 120.300 0.330 0.000 2.165 113 Y HA -0.226 4.329 4.550 0.009 0.000 0.286 113 Y C 2.365 178.313 175.900 0.081 0.000 1.155 113 Y CA 1.177 59.467 58.100 0.316 0.000 1.164 113 Y CB -0.537 38.085 38.460 0.270 0.000 0.978 113 Y HN -0.072 nan 8.280 nan 0.000 0.513 114 K N 0.755 121.291 120.400 0.225 0.000 2.032 114 K HA -0.213 4.112 4.320 0.009 0.000 0.209 114 K C 1.883 178.475 176.600 -0.013 0.000 1.048 114 K CA 1.862 58.200 56.287 0.084 0.000 0.927 114 K CB -0.395 32.153 32.500 0.080 0.000 0.712 114 K HN 0.431 nan 8.250 nan 0.000 0.441 115 Q N -1.137 118.657 119.800 -0.009 0.000 2.119 115 Q HA -0.035 4.311 4.340 0.009 0.000 0.201 115 Q C 2.137 177.927 176.000 -0.350 0.000 0.972 115 Q CA 1.372 57.117 55.803 -0.098 0.000 0.847 115 Q CB -0.268 28.467 28.738 -0.004 0.000 0.903 115 Q HN 0.535 nan 8.270 nan 0.000 0.433 116 G N 0.972 109.339 108.800 -0.721 0.000 2.408 116 G HA2 -0.199 3.766 3.960 0.009 0.000 0.217 116 G HA3 -0.199 3.766 3.960 0.009 0.000 0.217 116 G C 1.411 175.917 174.900 -0.656 0.000 1.150 116 G CA 0.465 44.660 45.100 -1.508 0.000 0.776 116 G HN 0.198 nan 8.290 nan 0.000 0.542 117 I N 0.477 120.842 120.570 -0.342 0.000 2.179 117 I HA -0.151 4.024 4.170 0.009 0.000 0.242 117 I C 2.758 178.778 176.117 -0.162 0.000 1.088 117 I CA 1.312 62.500 61.300 -0.187 0.000 1.357 117 I CB -0.201 37.750 38.000 -0.081 0.000 1.051 117 I HN 0.216 nan 8.210 nan 0.000 0.409 118 E N 0.390 120.499 120.200 -0.152 0.000 2.051 118 E HA -0.255 4.100 4.350 0.009 0.000 0.192 118 E C 2.098 178.622 176.600 -0.126 0.000 0.991 118 E CA 1.248 57.581 56.400 -0.112 0.000 0.799 118 E CB -0.199 29.450 29.700 -0.085 0.000 0.748 118 E HN 0.292 nan 8.360 nan 0.000 0.449 119 L N 0.802 121.917 121.223 -0.180 0.000 2.017 119 L HA -0.165 4.180 4.340 0.009 0.000 0.208 119 L C 2.279 179.067 176.870 -0.137 0.000 1.073 119 L CA 2.010 56.753 54.840 -0.161 0.000 0.745 119 L CB -0.896 41.031 42.059 -0.220 0.000 0.894 119 L HN 0.015 nan 8.230 nan 0.000 0.432 120 T N -0.988 113.460 114.554 -0.178 0.000 2.833 120 T HA -0.191 4.164 4.350 0.009 0.000 0.269 120 T C 1.484 176.128 174.700 -0.093 0.000 1.054 120 T CA 1.571 63.592 62.100 -0.131 0.000 1.135 120 T CB -0.278 68.492 68.868 -0.165 0.000 0.869 120 T HN 0.584 nan 8.240 nan 0.000 0.466 121 D N 0.365 120.708 120.400 -0.094 0.000 2.117 121 D HA -0.067 4.578 4.640 0.009 0.000 0.198 121 D C 2.204 178.471 176.300 -0.056 0.000 0.982 121 D CA 0.898 54.857 54.000 -0.069 0.000 0.828 121 D CB 0.111 40.871 40.800 -0.067 0.000 0.967 121 D HN 0.020 nan 8.370 nan 0.000 0.464 122 K N 0.389 120.753 120.400 -0.058 0.000 2.057 122 K HA -0.130 4.195 4.320 0.009 0.000 0.207 122 K C 2.056 178.633 176.600 -0.039 0.000 1.049 122 K CA 0.920 57.180 56.287 -0.045 0.000 0.931 122 K CB -0.391 32.082 32.500 -0.045 0.000 0.714 122 K HN 0.199 nan 8.250 nan 0.000 0.440 123 E N -0.345 119.828 120.200 -0.044 0.000 2.347 123 E HA -0.020 4.336 4.350 0.009 0.000 0.196 123 E C 0.666 177.247 176.600 -0.032 0.000 1.008 123 E CA 0.781 57.160 56.400 -0.035 0.000 0.852 123 E CB -0.099 29.578 29.700 -0.037 0.000 0.783 123 E HN 0.468 nan 8.360 nan 0.000 0.505 124 G N 1.230 110.008 108.800 -0.037 0.000 2.160 124 G HA2 -0.287 3.678 3.960 0.009 0.000 0.251 124 G HA3 -0.287 3.678 3.960 0.009 0.000 0.251 124 G C -0.073 174.806 174.900 -0.034 0.000 1.008 124 G CA 0.372 45.453 45.100 -0.033 0.000 0.724 124 G HN 0.327 nan 8.290 nan 0.000 0.514 125 D N 0.651 121.026 120.400 -0.041 0.000 2.563 125 D HA 0.305 4.950 4.640 0.009 0.000 0.222 125 D C 1.415 177.685 176.300 -0.050 0.000 1.145 125 D CA -0.442 53.534 54.000 -0.040 0.000 1.001 125 D CB -0.056 40.721 40.800 -0.037 0.000 1.049 125 D HN 0.294 nan 8.370 nan 0.000 0.515 126 D N 1.523 121.895 120.400 -0.046 0.000 2.149 126 D HA -0.143 4.502 4.640 0.009 0.000 0.198 126 D C 1.963 178.227 176.300 -0.060 0.000 0.990 126 D CA 0.856 54.825 54.000 -0.050 0.000 0.839 126 D CB 0.536 41.311 40.800 -0.041 0.000 0.948 126 D HN 0.277 nan 8.370 nan 0.000 0.460 127 V N 1.374 121.255 119.914 -0.055 0.000 2.261 127 V HA -0.232 3.893 4.120 0.009 0.000 0.246 127 V C 2.617 178.659 176.094 -0.086 0.000 1.047 127 V CA 2.011 64.273 62.300 -0.063 0.000 1.015 127 V CB -0.855 30.940 31.823 -0.047 0.000 0.642 127 V HN 0.212 nan 8.190 nan 0.000 0.446 128 T N 0.002 114.511 114.554 -0.075 0.000 2.759 128 T HA -0.216 4.139 4.350 0.009 0.000 0.269 128 T C 1.874 176.499 174.700 -0.124 0.000 1.042 128 T CA 1.622 63.671 62.100 -0.085 0.000 1.140 128 T CB -0.500 68.341 68.868 -0.044 0.000 0.864 128 T HN 0.529 nan 8.240 nan 0.000 0.455 129 N N 1.081 119.714 118.700 -0.111 0.000 2.025 129 N HA -0.178 4.567 4.740 0.009 0.000 0.194 129 N C 1.316 176.748 175.510 -0.129 0.000 1.044 129 N CA 1.811 54.791 53.050 -0.116 0.000 0.851 129 N CB -0.172 38.261 38.487 -0.091 0.000 1.036 129 N HN 0.220 nan 8.380 nan 0.000 0.422 130 D N 0.649 120.975 120.400 -0.123 0.000 2.178 130 D HA -0.142 4.504 4.640 0.009 0.000 0.201 130 D C 1.922 178.090 176.300 -0.220 0.000 0.980 130 D CA 0.637 54.557 54.000 -0.134 0.000 0.842 130 D CB -0.224 40.515 40.800 -0.101 0.000 0.948 130 D HN 0.374 nan 8.370 nan 0.000 0.472 131 M N -0.248 119.174 119.600 -0.296 0.000 2.086 131 M HA -0.170 4.316 4.480 0.009 0.000 0.261 131 M C 1.459 177.245 176.300 -0.856 0.000 1.067 131 M CA 1.133 56.089 55.300 -0.574 0.000 1.116 131 M CB 0.014 32.344 32.600 -0.450 0.000 1.348 131 M HN 0.014 nan 8.290 nan 0.000 0.407 132 L N 0.717 121.661 121.223 -0.465 0.000 2.083 132 L HA -0.171 4.175 4.340 0.009 0.000 0.209 132 L C 2.230 179.067 176.870 -0.054 0.000 1.083 132 L CA 1.738 56.422 54.840 -0.259 0.000 0.752 132 L CB -1.037 40.917 42.059 -0.175 0.000 0.899 132 L HN 0.366 nan 8.230 nan 0.000 0.433 133 I N -0.923 119.593 120.570 -0.091 0.000 2.179 133 I HA -0.313 3.862 4.170 0.009 0.000 0.242 133 I C 2.551 178.676 176.117 0.014 0.000 1.088 133 I CA 1.228 62.521 61.300 -0.012 0.000 1.357 133 I CB -0.488 37.487 38.000 -0.041 0.000 1.051 133 I HN 0.216 nan 8.210 nan 0.000 0.409 134 A N 0.687 123.458 122.820 -0.083 0.000 1.933 134 A HA -0.183 4.143 4.320 0.009 0.000 0.218 134 A C 2.228 179.921 177.584 0.182 0.000 1.175 134 A CA 1.456 53.482 52.037 -0.017 0.000 0.628 134 A CB -1.027 17.905 19.000 -0.113 0.000 0.814 134 A HN 0.413 nan 8.150 nan 0.000 0.444 135 F N -0.445 119.584 119.950 0.131 0.000 2.163 135 F HA -0.103 4.425 4.527 0.003 0.000 0.297 135 F C 2.439 178.383 175.800 0.240 0.000 1.094 135 F CA 1.200 59.326 58.000 0.209 0.000 1.290 135 F CB -0.081 39.165 39.000 0.410 0.000 1.017 135 F HN 0.154 nan 8.300 nan 0.000 0.483 136 K N 1.066 121.742 120.400 0.460 0.000 2.097 136 K HA -0.168 4.157 4.320 0.009 0.000 0.206 136 K C 2.227 178.946 176.600 0.199 0.000 1.049 136 K CA 1.007 57.479 56.287 0.309 0.000 0.933 136 K CB -0.241 32.418 32.500 0.264 0.000 0.717 136 K HN 0.192 nan 8.250 nan 0.000 0.442 137 A N 0.560 123.479 122.820 0.165 0.000 1.873 137 A HA -0.231 4.094 4.320 0.009 0.000 0.218 137 A C 2.187 179.831 177.584 0.100 0.000 1.193 137 A CA 2.404 54.505 52.037 0.106 0.000 0.629 137 A CB -1.020 18.026 19.000 0.078 0.000 0.826 137 A HN 0.435 nan 8.150 nan 0.000 0.447 138 S N -0.617 115.157 115.700 0.124 0.000 2.355 138 S HA -0.109 4.366 4.470 0.009 0.000 0.222 138 S C 1.935 176.623 174.600 0.147 0.000 1.031 138 S CA 1.351 59.590 58.200 0.064 0.000 0.993 138 S CB -0.561 62.682 63.200 0.072 0.000 0.859 138 S HN 0.447 nan 8.310 nan 0.000 0.453 139 I N 1.849 122.592 120.570 0.289 0.000 2.151 139 I HA -0.217 3.959 4.170 0.009 0.000 0.243 139 I C 2.163 178.432 176.117 0.252 0.000 1.080 139 I CA 1.639 63.146 61.300 0.346 0.000 1.339 139 I CB -0.465 37.654 38.000 0.199 0.000 1.039 139 I HN 0.279 nan 8.210 nan 0.000 0.409 140 D N 0.670 121.177 120.400 0.178 0.000 2.123 140 D HA -0.213 4.433 4.640 0.009 0.000 0.196 140 D C 2.106 178.531 176.300 0.208 0.000 0.992 140 D CA 1.218 55.315 54.000 0.163 0.000 0.833 140 D CB -0.222 40.648 40.800 0.116 0.000 0.954 140 D HN 0.286 nan 8.370 nan 0.000 0.455 141 K N -0.286 120.212 120.400 0.162 0.000 2.057 141 K HA -0.147 4.178 4.320 0.009 0.000 0.207 141 K C 2.103 178.811 176.600 0.180 0.000 1.049 141 K CA 0.987 57.397 56.287 0.205 0.000 0.931 141 K CB 0.070 32.596 32.500 0.044 0.000 0.714 141 K HN 0.226 nan 8.250 nan 0.000 0.440 142 H N 0.504 119.716 119.070 0.236 0.000 2.353 142 H HA -0.100 4.467 4.556 0.018 0.000 0.300 142 H C 2.258 177.762 175.328 0.292 0.000 1.090 142 H CA 1.496 57.688 56.048 0.240 0.000 1.327 142 H CB -0.252 29.780 29.762 0.451 0.000 1.383 142 H HN 0.206 nan 8.280 nan 0.000 0.508 143 I N -0.024 120.784 120.570 0.398 0.000 2.151 143 I HA -0.318 3.857 4.170 0.009 0.000 0.243 143 I C 2.703 178.993 176.117 0.289 0.000 1.080 143 I CA 1.596 63.081 61.300 0.308 0.000 1.339 143 I CB -0.299 37.833 38.000 0.221 0.000 1.039 143 I HN 0.299 nan 8.210 nan 0.000 0.409 144 W N 1.667 123.035 121.300 0.114 0.000 2.333 144 W HA -0.248 4.393 4.660 -0.030 0.000 0.316 144 W C 2.365 178.921 176.519 0.061 0.000 1.215 144 W CA 1.565 58.953 57.345 0.072 0.000 1.278 144 W CB -0.548 28.933 29.460 0.034 0.000 1.154 144 W HN -0.010 nan 8.180 nan 0.000 0.486 145 M N -0.576 118.674 119.600 -0.583 0.000 2.086 145 M HA -0.178 4.307 4.480 0.009 0.000 0.261 145 M C 2.213 178.215 176.300 -0.496 0.000 1.067 145 M CA 2.041 56.797 55.300 -0.907 0.000 1.116 145 M CB -1.080 30.997 32.600 -0.871 0.000 1.348 145 M HN 0.004 nan 8.290 nan 0.000 0.407 146 F N 0.334 120.239 119.950 -0.075 0.000 2.186 146 F HA -0.135 4.418 4.527 0.043 0.000 0.299 146 F C 2.535 178.397 175.800 0.104 0.000 1.090 146 F CA 0.841 58.853 58.000 0.019 0.000 1.307 146 F CB -0.346 38.658 39.000 0.006 0.000 1.019 146 F HN -0.012 nan 8.300 nan 0.000 0.489 147 K N 0.512 121.050 120.400 0.229 0.000 2.057 147 K HA -0.117 4.209 4.320 0.009 0.000 0.207 147 K C 2.319 178.992 176.600 0.122 0.000 1.049 147 K CA 1.225 57.616 56.287 0.174 0.000 0.931 147 K CB -0.780 31.820 32.500 0.168 0.000 0.714 147 K HN 0.256 nan 8.250 nan 0.000 0.440 148 A N 0.958 123.798 122.820 0.034 0.000 1.902 148 A HA -0.183 4.143 4.320 0.009 0.000 0.217 148 A C 2.066 179.670 177.584 0.033 0.000 1.181 148 A CA 1.357 53.389 52.037 -0.008 0.000 0.623 148 A CB -0.777 18.097 19.000 -0.209 0.000 0.818 148 A HN 0.358 nan 8.150 nan 0.000 0.443 149 F N 0.456 120.355 119.950 -0.086 0.000 2.216 149 F HA -0.067 4.468 4.527 0.014 0.000 0.300 149 F C 1.499 177.316 175.800 0.029 0.000 1.085 149 F CA 1.488 59.472 58.000 -0.026 0.000 1.326 149 F CB -0.103 38.894 39.000 -0.006 0.000 1.027 149 F HN 0.112 nan 8.300 nan 0.000 0.497 150 L N 0.144 121.420 121.223 0.089 0.000 2.599 150 L HA 0.221 4.566 4.340 0.009 0.000 0.230 150 L C 1.632 178.480 176.870 -0.037 0.000 1.141 150 L CA 0.586 55.426 54.840 0.000 0.000 0.877 150 L CB -0.960 41.182 42.059 0.138 0.000 1.009 150 L HN 0.436 nan 8.230 nan 0.000 0.447 151 G N 0.686 109.463 108.800 -0.038 0.000 2.143 151 G HA2 -0.250 3.716 3.960 0.009 0.000 0.248 151 G HA3 -0.250 3.716 3.960 0.009 0.000 0.248 151 G C 0.129 175.044 174.900 0.024 0.000 0.991 151 G CA 0.208 45.297 45.100 -0.018 0.000 0.689 151 G HN 0.450 nan 8.290 nan 0.000 0.522 152 K N -0.446 119.985 120.400 0.053 0.000 2.340 152 K HA 0.866 5.192 4.320 0.009 0.000 0.244 152 K C 0.223 176.887 176.600 0.106 0.000 0.973 152 K CA -0.375 55.955 56.287 0.071 0.000 0.828 152 K CB 2.105 34.644 32.500 0.066 0.000 1.226 152 K HN 0.768 nan 8.250 nan 0.000 0.437 153 A N 1.732 124.614 122.820 0.105 0.000 2.366 153 A HA 0.297 4.623 4.320 0.009 0.000 0.249 153 A C -1.673 176.003 177.584 0.152 0.000 1.084 153 A CA -1.275 50.842 52.037 0.133 0.000 0.794 153 A CB -0.208 18.848 19.000 0.095 0.000 1.034 153 A HN 0.565 nan 8.150 nan 0.000 0.491 154 P HA -0.086 nan 4.420 nan 0.000 0.218 154 P C 0.666 178.044 177.300 0.131 0.000 1.148 154 P CA 1.150 64.370 63.100 0.200 0.000 0.822 154 P CB 0.060 31.900 31.700 0.234 0.000 0.784 155 L N -1.815 119.466 121.223 0.096 0.000 2.700 155 L HA 0.162 4.507 4.340 0.009 0.000 0.234 155 L C 1.373 178.278 176.870 0.059 0.000 1.156 155 L CA -0.282 54.600 54.840 0.070 0.000 0.946 155 L CB -0.377 41.714 42.059 0.054 0.000 1.216 155 L HN 0.036 nan 8.230 nan 0.000 0.493 156 E N 0.000 120.239 120.200 0.066 0.000 2.725 156 E HA 0.000 4.355 4.350 0.009 0.000 0.291 156 E CA 0.000 56.432 56.400 0.054 0.000 0.976 156 E CB 0.000 29.736 29.700 0.060 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440