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 1xu3_1_F DATA FIRST_RESID 4 DATA SEQUENCE LGIHSNDTRD AWVNKIAQLN TLEKAAEMLK QFRMDHTTPF RNSYELDNDY DATA SEQUENCE LWIEAKLEEK VAVLKARAFN EVDFRHKTAF GEDAKSVLDG TVAKMNAAKD DATA SEQUENCE KWEAEKIHIG FRQAYKPPIM PVNYFLDGER QLGTRLMELR NLNYYDTPLE DATA SEQUENCE ELRKQRGVRV VHLQSP 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.848 176.870 -0.036 0.000 1.165 4 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 4 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 5 G N 0.553 109.319 108.800 -0.057 0.000 3.554 5 G HA2 0.200 4.160 3.960 0.000 0.000 0.168 5 G HA3 0.200 4.160 3.960 0.000 0.000 0.168 5 G C 0.676 175.502 174.900 -0.124 0.000 1.271 5 G CA 0.342 45.399 45.100 -0.072 0.000 1.339 5 G HN 0.140 nan 8.290 nan 0.000 0.731 6 I N 0.443 120.915 120.570 -0.163 0.000 2.113 6 I HA -0.069 4.102 4.170 0.000 0.000 0.238 6 I C 2.438 178.292 176.117 -0.438 0.000 1.070 6 I CA 1.672 62.788 61.300 -0.305 0.000 1.332 6 I CB -0.338 37.433 38.000 -0.383 0.000 1.044 6 I HN 0.341 nan 8.210 nan 0.000 0.402 7 H N -1.583 117.380 119.070 -0.177 0.000 2.553 7 H HA 0.226 4.782 4.556 0.000 0.000 0.276 7 H C 0.622 175.734 175.328 -0.361 0.000 0.979 7 H CA 0.236 56.120 56.048 -0.272 0.000 1.268 7 H CB 0.628 30.277 29.762 -0.188 0.000 1.450 7 H HN 0.073 nan 8.280 nan 0.000 0.527 8 S N 1.040 116.657 115.700 -0.139 0.000 2.707 8 S HA 0.396 4.866 4.470 0.000 0.000 0.303 8 S C -1.355 173.174 174.600 -0.119 0.000 1.132 8 S CA -0.881 57.222 58.200 -0.161 0.000 1.046 8 S CB 0.090 63.238 63.200 -0.086 0.000 1.004 8 S HN 0.587 nan 8.310 nan 0.000 0.483 9 N N 2.528 121.153 118.700 -0.126 0.000 2.494 9 N HA 0.420 5.160 4.740 0.000 0.000 0.270 9 N C -0.091 175.407 175.510 -0.020 0.000 1.285 9 N CA -0.811 52.201 53.050 -0.064 0.000 0.812 9 N CB 0.391 38.838 38.487 -0.066 0.000 1.557 9 N HN 0.175 nan 8.380 nan 0.000 0.487 10 D N -0.403 120.001 120.400 0.007 0.000 2.116 10 D HA -0.247 4.393 4.640 0.000 0.000 0.193 10 D C 1.624 177.970 176.300 0.077 0.000 0.998 10 D CA 2.484 56.505 54.000 0.035 0.000 0.836 10 D CB -0.484 40.335 40.800 0.032 0.000 0.951 10 D HN 0.804 nan 8.370 nan 0.000 0.449 11 T N 0.013 114.625 114.554 0.097 0.000 2.833 11 T HA -0.159 4.191 4.350 0.000 0.000 0.269 11 T C 1.959 176.833 174.700 0.291 0.000 1.054 11 T CA 1.040 63.255 62.100 0.193 0.000 1.135 11 T CB 0.052 69.032 68.868 0.186 0.000 0.869 11 T HN 0.079 nan 8.240 nan 0.000 0.466 12 R N 0.489 121.089 120.500 0.168 0.000 2.073 12 R HA -0.015 4.325 4.340 0.000 0.000 0.229 12 R C 2.370 178.837 176.300 0.278 0.000 1.120 12 R CA 1.576 57.800 56.100 0.208 0.000 0.967 12 R CB -0.269 29.955 30.300 -0.128 0.000 0.862 12 R HN 0.483 nan 8.270 nan 0.000 0.436 13 D N 0.724 121.217 120.400 0.154 0.000 2.117 13 D HA -0.128 4.512 4.640 0.000 0.000 0.197 13 D C 1.791 178.179 176.300 0.148 0.000 0.987 13 D CA 1.399 55.483 54.000 0.141 0.000 0.829 13 D CB -0.180 40.664 40.800 0.074 0.000 0.961 13 D HN 0.209 nan 8.370 nan 0.000 0.460 14 A N 0.251 123.153 122.820 0.136 0.000 1.908 14 A HA -0.181 4.139 4.320 0.000 0.000 0.218 14 A C 2.071 179.669 177.584 0.022 0.000 1.181 14 A CA 1.215 53.282 52.037 0.051 0.000 0.627 14 A CB -1.172 17.837 19.000 0.015 0.000 0.818 14 A HN 0.284 nan 8.150 nan 0.000 0.445 15 W N -0.088 121.267 121.300 0.092 0.000 2.467 15 W HA -0.044 4.616 4.660 0.000 0.000 0.275 15 W C 2.362 178.912 176.519 0.052 0.000 1.239 15 W CA 1.608 58.999 57.345 0.078 0.000 1.266 15 W CB -0.281 29.236 29.460 0.094 0.000 1.112 15 W HN 0.286 nan 8.180 nan 0.000 0.576 16 V N -1.317 118.769 119.914 0.287 0.000 2.548 16 V HA -0.184 3.936 4.120 0.000 0.000 0.249 16 V C 1.688 177.839 176.094 0.094 0.000 1.055 16 V CA 2.066 64.474 62.300 0.180 0.000 1.065 16 V CB -0.753 31.195 31.823 0.208 0.000 0.681 16 V HN 0.140 nan 8.190 nan 0.000 0.462 17 N N 0.875 119.617 118.700 0.069 0.000 2.416 17 N HA -0.053 4.687 4.740 0.000 0.000 0.177 17 N C 1.762 177.265 175.510 -0.011 0.000 1.036 17 N CA 1.385 54.448 53.050 0.021 0.000 0.901 17 N CB -0.057 38.434 38.487 0.008 0.000 0.976 17 N HN 0.647 nan 8.380 nan 0.000 0.444 18 K N 1.423 121.804 120.400 -0.032 0.000 2.243 18 K HA 0.068 4.388 4.320 0.000 0.000 0.201 18 K C 1.941 178.532 176.600 -0.015 0.000 1.051 18 K CA 0.371 56.607 56.287 -0.085 0.000 0.970 18 K CB 0.171 32.511 32.500 -0.266 0.000 0.755 18 K HN 0.210 nan 8.250 nan 0.000 0.465 19 I N -3.243 117.348 120.570 0.035 0.000 3.030 19 I HA 0.173 4.343 4.170 0.000 0.000 0.270 19 I C 1.933 178.053 176.117 0.006 0.000 1.211 19 I CA 0.561 61.879 61.300 0.031 0.000 1.479 19 I CB -0.020 37.996 38.000 0.026 0.000 1.105 19 I HN -0.083 nan 8.210 nan 0.000 0.447 20 A N 1.207 124.031 122.820 0.007 0.000 2.066 20 A HA -0.058 4.262 4.320 0.000 0.000 0.218 20 A C 2.070 179.653 177.584 -0.003 0.000 1.157 20 A CA 0.952 52.989 52.037 0.001 0.000 0.670 20 A CB -0.337 18.668 19.000 0.007 0.000 0.804 20 A HN 0.518 nan 8.150 nan 0.000 0.453 21 Q N -0.309 119.488 119.800 -0.005 0.000 2.403 21 Q HA 0.220 4.560 4.340 0.000 0.000 0.203 21 Q C -0.198 175.801 176.000 -0.003 0.000 0.932 21 Q CA 0.257 56.056 55.803 -0.007 0.000 0.945 21 Q CB -0.208 28.521 28.738 -0.015 0.000 1.045 21 Q HN 0.594 nan 8.270 nan 0.000 0.511 22 L N 2.759 123.981 121.223 -0.001 0.000 2.260 22 L HA 0.243 4.583 4.340 0.000 0.000 0.289 22 L C 0.308 177.178 176.870 0.000 0.000 1.057 22 L CA -0.102 54.739 54.840 0.003 0.000 0.811 22 L CB 0.259 42.321 42.059 0.005 0.000 1.184 22 L HN 0.244 nan 8.230 nan 0.000 0.429 23 N N 1.125 119.827 118.700 0.004 0.000 2.672 23 N HA 0.273 5.013 4.740 0.000 0.000 0.295 23 N C -1.104 174.412 175.510 0.011 0.000 1.924 23 N CA -0.521 52.532 53.050 0.005 0.000 0.851 23 N CB 1.136 39.626 38.487 0.005 0.000 1.281 23 N HN 0.374 nan 8.380 nan 0.000 0.494 24 T N 0.740 115.301 114.554 0.012 0.000 4.128 24 T HA 0.033 4.383 4.350 0.000 0.000 0.376 24 T C 0.621 175.333 174.700 0.020 0.000 1.109 24 T CA -0.604 61.510 62.100 0.023 0.000 1.087 24 T CB 1.583 70.468 68.868 0.030 0.000 1.190 24 T HN 0.197 nan 8.240 nan 0.000 0.473 25 L N 3.077 124.309 121.223 0.016 0.000 2.051 25 L HA -0.102 4.238 4.340 0.000 0.000 0.214 25 L C 2.339 179.228 176.870 0.032 0.000 1.076 25 L CA 2.371 57.206 54.840 -0.009 0.000 0.758 25 L CB -0.277 41.770 42.059 -0.020 0.000 0.890 25 L HN 0.861 nan 8.230 nan 0.000 0.433 26 E N -0.342 119.903 120.200 0.074 0.000 2.023 26 E HA -0.311 4.039 4.350 0.000 0.000 0.196 26 E C 2.285 178.948 176.600 0.104 0.000 1.003 26 E CA 2.181 58.649 56.400 0.114 0.000 0.809 26 E CB -0.160 29.595 29.700 0.092 0.000 0.755 26 E HN 0.538 nan 8.360 nan 0.000 0.449 27 K N 0.556 120.996 120.400 0.067 0.000 2.063 27 K HA -0.077 4.243 4.320 0.000 0.000 0.208 27 K C 2.126 178.766 176.600 0.066 0.000 1.048 27 K CA 1.799 58.121 56.287 0.058 0.000 0.928 27 K CB -1.181 31.342 32.500 0.039 0.000 0.713 27 K HN 0.379 nan 8.250 nan 0.000 0.442 28 A N 0.753 123.600 122.820 0.046 0.000 1.897 28 A HA 0.363 4.683 4.320 0.000 0.000 0.215 28 A C 2.784 180.390 177.584 0.037 0.000 1.181 28 A CA 1.804 53.858 52.037 0.028 0.000 0.620 28 A CB -0.766 18.226 19.000 -0.013 0.000 0.821 28 A HN 0.941 nan 8.150 nan 0.000 0.443 29 A N -0.428 122.419 122.820 0.044 0.000 2.019 29 A HA -0.137 4.184 4.320 0.000 0.000 0.219 29 A C 1.930 179.693 177.584 0.298 0.000 1.164 29 A CA 2.138 54.201 52.037 0.044 0.000 0.644 29 A CB -0.362 18.636 19.000 -0.004 0.000 0.805 29 A HN 0.552 nan 8.150 nan 0.000 0.449 30 E N -0.523 119.841 120.200 0.273 0.000 2.051 30 E HA -0.080 4.270 4.350 0.000 0.000 0.189 30 E C 1.978 178.678 176.600 0.166 0.000 0.979 30 E CA 1.304 57.830 56.400 0.210 0.000 0.803 30 E CB -0.347 29.415 29.700 0.103 0.000 0.761 30 E HN 0.544 nan 8.360 nan 0.000 0.451 31 M N -0.243 119.445 119.600 0.147 0.000 2.279 31 M HA -0.125 4.355 4.480 0.000 0.000 0.264 31 M C 1.746 178.179 176.300 0.223 0.000 1.062 31 M CA 1.003 56.413 55.300 0.183 0.000 1.099 31 M CB 0.020 32.721 32.600 0.168 0.000 1.394 31 M HN 0.300 nan 8.290 nan 0.000 0.426 32 L N 0.611 121.923 121.223 0.148 0.000 2.023 32 L HA -0.156 4.184 4.340 0.000 0.000 0.205 32 L C 2.281 179.256 176.870 0.174 0.000 1.073 32 L CA 1.988 56.898 54.840 0.116 0.000 0.745 32 L CB -0.754 41.300 42.059 -0.009 0.000 0.900 32 L HN 0.209 nan 8.230 nan 0.000 0.435 33 K N -0.676 119.826 120.400 0.170 0.000 2.044 33 K HA -0.285 4.035 4.320 0.000 0.000 0.210 33 K C 2.249 178.926 176.600 0.128 0.000 1.049 33 K CA 1.968 58.352 56.287 0.162 0.000 0.927 33 K CB -0.362 32.288 32.500 0.251 0.000 0.713 33 K HN 0.347 nan 8.250 nan 0.000 0.443 34 Q N -0.617 119.269 119.800 0.144 0.000 2.167 34 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 34 Q C 1.799 177.878 176.000 0.133 0.000 0.970 34 Q CA 1.534 57.404 55.803 0.112 0.000 0.855 34 Q CB -0.395 28.417 28.738 0.123 0.000 0.911 34 Q HN 0.439 nan 8.270 nan 0.000 0.438 35 F N 0.296 120.307 119.950 0.101 0.000 2.146 35 F HA -0.065 4.462 4.527 0.000 0.000 0.298 35 F C 1.906 177.759 175.800 0.088 0.000 1.096 35 F CA 1.377 59.465 58.000 0.148 0.000 1.275 35 F CB 0.054 39.116 39.000 0.104 0.000 1.008 35 F HN 0.000 nan 8.300 nan 0.000 0.480 36 R N -0.740 119.882 120.500 0.203 0.000 2.148 36 R HA -0.128 4.212 4.340 0.000 0.000 0.227 36 R C 2.008 178.270 176.300 -0.064 0.000 1.103 36 R CA 1.319 57.467 56.100 0.079 0.000 0.983 36 R CB -0.217 30.146 30.300 0.105 0.000 0.874 36 R HN 0.295 nan 8.270 nan 0.000 0.451 37 M N 0.337 119.897 119.600 -0.066 0.000 2.236 37 M HA -0.066 4.414 4.480 0.000 0.000 0.266 37 M C 1.159 177.325 176.300 -0.223 0.000 1.070 37 M CA 1.423 56.666 55.300 -0.095 0.000 1.137 37 M CB -0.462 32.109 32.600 -0.048 0.000 1.378 37 M HN 0.027 nan 8.290 nan 0.000 0.426 38 D N -0.486 119.687 120.400 -0.379 0.000 2.137 38 D HA -0.086 4.554 4.640 0.000 0.000 0.202 38 D C 0.982 176.706 176.300 -0.959 0.000 0.970 38 D CA 1.297 54.877 54.000 -0.700 0.000 0.837 38 D CB -0.085 40.123 40.800 -0.987 0.000 0.981 38 D HN 0.535 nan 8.370 nan 0.000 0.475 39 H N -1.392 117.326 119.070 -0.587 0.000 2.785 39 H HA 0.233 4.789 4.556 0.000 0.000 0.268 39 H C 0.136 174.907 175.328 -0.930 0.000 1.153 39 H CA -0.200 55.404 56.048 -0.739 0.000 1.111 39 H CB 0.603 29.853 29.762 -0.854 0.000 1.633 39 H HN -0.041 nan 8.280 nan 0.000 0.576 40 T N -0.876 113.355 114.554 -0.538 0.000 2.924 40 T HA 0.560 4.910 4.350 0.000 0.000 0.291 40 T C 0.078 174.584 174.700 -0.322 0.000 1.045 40 T CA -0.071 61.730 62.100 -0.499 0.000 1.015 40 T CB 2.448 71.228 68.868 -0.146 0.000 1.103 40 T HN 0.583 nan 8.240 nan 0.000 0.496 41 T N -0.269 114.134 114.554 -0.253 0.000 0.541 41 T HA -0.079 4.271 4.350 0.000 0.000 0.774 41 T C -2.219 172.313 174.700 -0.279 0.000 0.992 41 T CA 0.108 62.073 62.100 -0.225 0.000 4.077 41 T CB -2.146 66.598 68.868 -0.206 0.000 2.303 41 T HN 0.558 nan 8.240 nan 0.000 0.398 42 P HA 0.127 nan 4.420 nan 0.000 0.225 42 P C 0.936 178.232 177.300 -0.006 0.000 1.148 42 P CA 0.897 63.887 63.100 -0.183 0.000 0.779 42 P CB -0.136 31.392 31.700 -0.288 0.000 0.780 43 F N -0.341 119.594 119.950 -0.025 0.000 2.660 43 F HA 0.144 4.671 4.527 0.000 0.000 0.302 43 F C 1.512 177.252 175.800 -0.101 0.000 1.103 43 F CA -1.047 56.936 58.000 -0.028 0.000 1.340 43 F CB -1.079 37.919 39.000 -0.004 0.000 1.048 43 F HN -0.100 nan 8.300 nan 0.000 0.551 44 R N 0.474 120.929 120.500 -0.076 0.000 2.817 44 R HA -0.090 4.250 4.340 0.000 0.000 0.264 44 R C 0.471 176.677 176.300 -0.157 0.000 1.009 44 R CA 0.406 56.365 56.100 -0.234 0.000 1.133 44 R CB -0.072 29.922 30.300 -0.510 0.000 1.013 44 R HN 0.285 nan 8.270 nan 0.000 0.453 45 N N -0.731 117.845 118.700 -0.207 0.000 2.459 45 N HA -0.096 4.644 4.740 0.000 0.000 0.181 45 N C -0.272 175.181 175.510 -0.095 0.000 1.046 45 N CA 0.983 53.953 53.050 -0.135 0.000 0.904 45 N CB 0.159 38.546 38.487 -0.166 0.000 0.964 45 N HN 0.765 nan 8.380 nan 0.000 0.444 46 S N -1.501 114.110 115.700 -0.148 0.000 2.597 46 S HA 0.183 4.653 4.470 0.000 0.000 0.274 46 S C -1.277 173.292 174.600 -0.051 0.000 1.132 46 S CA -0.857 57.338 58.200 -0.008 0.000 0.835 46 S CB 0.170 63.376 63.200 0.010 0.000 1.092 46 S HN 0.076 nan 8.310 nan 0.000 0.457 47 Y N 1.588 121.885 120.300 -0.005 0.000 2.625 47 Y HA 0.261 4.811 4.550 0.000 0.000 0.285 47 Y C 2.030 177.964 175.900 0.058 0.000 1.168 47 Y CA -0.010 58.099 58.100 0.015 0.000 1.250 47 Y CB 0.007 38.477 38.460 0.017 0.000 1.130 47 Y HN 0.902 nan 8.280 nan 0.000 0.526 48 E N -0.129 120.182 120.200 0.185 0.000 2.265 48 E HA -0.145 4.205 4.350 0.000 0.000 0.196 48 E C 0.808 177.499 176.600 0.152 0.000 0.996 48 E CA 1.266 57.764 56.400 0.163 0.000 0.832 48 E CB -0.208 29.585 29.700 0.155 0.000 0.756 48 E HN 0.474 nan 8.360 nan 0.000 0.491 49 L N 0.991 122.299 121.223 0.142 0.000 2.910 49 L HA 0.178 4.518 4.340 0.000 0.000 0.252 49 L C 1.159 178.130 176.870 0.169 0.000 1.195 49 L CA -0.210 54.677 54.840 0.078 0.000 1.003 49 L CB 0.236 42.197 42.059 -0.164 0.000 1.328 49 L HN 0.006 nan 8.230 nan 0.000 0.540 50 D N 1.370 121.898 120.400 0.213 0.000 2.203 50 D HA -0.241 4.399 4.640 0.000 0.000 0.199 50 D C 1.636 178.090 176.300 0.256 0.000 0.997 50 D CA 1.591 55.784 54.000 0.321 0.000 0.863 50 D CB 0.308 41.298 40.800 0.316 0.000 0.928 50 D HN 0.193 nan 8.370 nan 0.000 0.458 51 N N -0.350 118.430 118.700 0.133 0.000 2.422 51 N HA -0.021 4.719 4.740 0.000 0.000 0.181 51 N C 0.320 175.822 175.510 -0.013 0.000 1.080 51 N CA 0.642 53.716 53.050 0.040 0.000 0.893 51 N CB 0.397 38.892 38.487 0.013 0.000 0.973 51 N HN 0.384 nan 8.380 nan 0.000 0.456 52 D N -1.194 119.220 120.400 0.023 0.000 2.502 52 D HA -0.014 4.626 4.640 0.000 0.000 0.232 52 D C 1.565 177.881 176.300 0.026 0.000 1.137 52 D CA -0.118 53.885 54.000 0.006 0.000 0.827 52 D CB 0.095 40.905 40.800 0.016 0.000 1.141 52 D HN 0.292 nan 8.370 nan 0.000 0.517 53 Y N 1.720 122.018 120.300 -0.004 0.000 2.193 53 Y HA -0.168 4.382 4.550 0.000 0.000 0.285 53 Y C 1.993 177.961 175.900 0.114 0.000 1.166 53 Y CA 1.100 59.238 58.100 0.062 0.000 1.181 53 Y CB -0.959 37.482 38.460 -0.032 0.000 0.976 53 Y HN -0.134 nan 8.280 nan 0.000 0.520 54 L N -1.364 119.421 121.223 -0.732 0.000 2.042 54 L HA -0.188 4.152 4.340 0.000 0.000 0.210 54 L C 2.468 179.259 176.870 -0.132 0.000 1.076 54 L CA 1.951 56.509 54.840 -0.469 0.000 0.749 54 L CB -0.691 41.063 42.059 -0.509 0.000 0.893 54 L HN 0.494 nan 8.230 nan 0.000 0.432 55 W N 0.421 121.583 121.300 -0.231 0.000 2.418 55 W HA -0.130 4.530 4.660 0.000 0.000 0.292 55 W C 2.323 178.727 176.519 -0.190 0.000 1.213 55 W CA 0.872 58.121 57.345 -0.160 0.000 1.283 55 W CB 0.195 29.586 29.460 -0.114 0.000 1.119 55 W HN -0.068 nan 8.180 nan 0.000 0.542 56 I N 0.724 121.264 120.570 -0.050 0.000 2.113 56 I HA -0.290 3.881 4.170 0.000 0.000 0.238 56 I C 2.298 178.017 176.117 -0.663 0.000 1.070 56 I CA 2.136 63.205 61.300 -0.386 0.000 1.332 56 I CB -1.853 35.789 38.000 -0.597 0.000 1.044 56 I HN 0.179 nan 8.210 nan 0.000 0.402 57 E N 1.288 121.143 120.200 -0.576 0.000 2.114 57 E HA -0.270 4.080 4.350 0.000 0.000 0.199 57 E C 2.204 178.584 176.600 -0.367 0.000 1.008 57 E CA 1.954 58.070 56.400 -0.473 0.000 0.810 57 E CB 0.032 29.730 29.700 -0.004 0.000 0.739 57 E HN 0.464 nan 8.360 nan 0.000 0.456 58 A N 1.008 123.619 122.820 -0.347 0.000 1.897 58 A HA -0.117 4.203 4.320 0.000 0.000 0.215 58 A C 2.054 179.397 177.584 -0.402 0.000 1.181 58 A CA 1.173 53.009 52.037 -0.335 0.000 0.620 58 A CB -0.247 18.556 19.000 -0.328 0.000 0.821 58 A HN 0.055 nan 8.150 nan 0.000 0.443 59 K N -0.646 119.421 120.400 -0.555 0.000 2.360 59 K HA -0.031 4.289 4.320 0.000 0.000 0.201 59 K C 1.489 177.890 176.600 -0.331 0.000 1.046 59 K CA 0.730 56.710 56.287 -0.512 0.000 0.945 59 K CB -0.340 31.753 32.500 -0.680 0.000 0.750 59 K HN 0.398 nan 8.250 nan 0.000 0.464 60 L N 0.827 121.845 121.223 -0.341 0.000 2.202 60 L HA -0.015 4.325 4.340 0.000 0.000 0.205 60 L C 1.963 178.708 176.870 -0.209 0.000 1.083 60 L CA 1.304 55.993 54.840 -0.251 0.000 0.790 60 L CB -0.343 41.530 42.059 -0.310 0.000 0.942 60 L HN 0.121 nan 8.230 nan 0.000 0.452 61 E N -0.181 119.880 120.200 -0.231 0.000 2.118 61 E HA -0.245 4.105 4.350 0.000 0.000 0.195 61 E C 1.891 178.384 176.600 -0.178 0.000 0.992 61 E CA 1.354 57.632 56.400 -0.202 0.000 0.804 61 E CB -0.107 29.472 29.700 -0.201 0.000 0.741 61 E HN 0.575 nan 8.360 nan 0.000 0.458 62 E N 0.919 121.010 120.200 -0.181 0.000 2.077 62 E HA -0.209 4.141 4.350 0.000 0.000 0.193 62 E C 2.040 178.568 176.600 -0.119 0.000 0.989 62 E CA 0.974 57.286 56.400 -0.145 0.000 0.800 62 E CB -0.038 29.566 29.700 -0.160 0.000 0.746 62 E HN -0.045 nan 8.360 nan 0.000 0.452 63 K N 0.953 121.280 120.400 -0.122 0.000 2.057 63 K HA -0.108 4.212 4.320 0.000 0.000 0.207 63 K C 1.960 178.503 176.600 -0.094 0.000 1.049 63 K CA 0.841 57.073 56.287 -0.091 0.000 0.931 63 K CB -0.298 32.155 32.500 -0.079 0.000 0.714 63 K HN -0.052 nan 8.250 nan 0.000 0.440 64 V N 0.698 120.539 119.914 -0.121 0.000 2.427 64 V HA -0.195 3.925 4.120 0.000 0.000 0.248 64 V C 2.255 178.250 176.094 -0.166 0.000 1.051 64 V CA 1.818 64.028 62.300 -0.149 0.000 1.048 64 V CB -0.735 30.976 31.823 -0.186 0.000 0.666 64 V HN 0.442 nan 8.190 nan 0.000 0.456 65 A N -0.031 122.703 122.820 -0.142 0.000 1.855 65 A HA -0.148 4.172 4.320 0.000 0.000 0.215 65 A C 2.402 179.965 177.584 -0.035 0.000 1.191 65 A CA 2.029 54.006 52.037 -0.101 0.000 0.613 65 A CB -0.738 18.217 19.000 -0.075 0.000 0.829 65 A HN 0.308 nan 8.150 nan 0.000 0.442 66 V N 0.336 120.224 119.914 -0.042 0.000 2.287 66 V HA -0.293 3.827 4.120 0.000 0.000 0.248 66 V C 2.604 178.687 176.094 -0.017 0.000 1.053 66 V CA 2.089 64.376 62.300 -0.022 0.000 1.027 66 V CB -0.874 30.930 31.823 -0.033 0.000 0.646 66 V HN 0.556 nan 8.190 nan 0.000 0.447 67 L N -0.191 121.005 121.223 -0.045 0.000 1.976 67 L HA -0.234 4.106 4.340 0.000 0.000 0.209 67 L C 2.618 179.450 176.870 -0.063 0.000 1.071 67 L CA 2.245 57.058 54.840 -0.044 0.000 0.746 67 L CB -0.784 41.239 42.059 -0.059 0.000 0.890 67 L HN 0.294 nan 8.230 nan 0.000 0.432 68 K N 0.334 120.635 120.400 -0.165 0.000 2.173 68 K HA -0.250 4.070 4.320 0.000 0.000 0.207 68 K C 1.970 178.536 176.600 -0.057 0.000 1.046 68 K CA 1.525 57.597 56.287 -0.358 0.000 0.929 68 K CB -0.053 32.102 32.500 -0.574 0.000 0.720 68 K HN 0.340 nan 8.250 nan 0.000 0.453 69 A N 1.041 123.945 122.820 0.140 0.000 1.897 69 A HA -0.055 4.265 4.320 0.000 0.000 0.215 69 A C 1.815 179.470 177.584 0.118 0.000 1.181 69 A CA 0.971 53.143 52.037 0.225 0.000 0.620 69 A CB -0.195 18.869 19.000 0.107 0.000 0.821 69 A HN 0.302 nan 8.150 nan 0.000 0.443 70 R N -0.875 119.668 120.500 0.073 0.000 2.320 70 R HA 0.283 4.623 4.340 0.000 0.000 0.211 70 R C 1.277 177.635 176.300 0.097 0.000 0.931 70 R CA 0.552 56.690 56.100 0.063 0.000 1.071 70 R CB 0.041 30.360 30.300 0.033 0.000 1.025 70 R HN 0.485 nan 8.270 nan 0.000 0.495 71 A N -0.387 122.522 122.820 0.149 0.000 2.226 71 A HA 0.324 4.644 4.320 0.000 0.000 0.207 71 A C 0.493 178.341 177.584 0.439 0.000 1.293 71 A CA -0.252 51.918 52.037 0.222 0.000 0.968 71 A CB 0.453 19.560 19.000 0.177 0.000 1.044 71 A HN 0.070 nan 8.150 nan 0.000 0.493 72 F N 0.843 120.862 119.950 0.115 0.000 2.452 72 F HA 0.415 4.942 4.527 0.000 0.000 0.353 72 F C 0.478 176.354 175.800 0.127 0.000 1.089 72 F CA -0.893 57.187 58.000 0.133 0.000 1.080 72 F CB 1.069 40.186 39.000 0.195 0.000 1.399 72 F HN 0.360 nan 8.300 nan 0.000 0.492 73 N N -1.330 117.530 118.700 0.267 0.000 2.312 73 N HA 0.180 4.920 4.740 0.000 0.000 0.296 73 N C 0.026 175.647 175.510 0.185 0.000 1.193 73 N CA -0.676 52.470 53.050 0.159 0.000 0.773 73 N CB 0.964 39.491 38.487 0.067 0.000 1.435 73 N HN 0.401 nan 8.380 nan 0.000 0.484 74 E N 0.126 120.398 120.200 0.120 0.000 2.240 74 E HA -0.265 4.085 4.350 0.000 0.000 0.236 74 E C 1.592 178.305 176.600 0.188 0.000 1.085 74 E CA 2.275 58.745 56.400 0.117 0.000 0.979 74 E CB -0.889 28.851 29.700 0.067 0.000 0.845 74 E HN 0.519 nan 8.360 nan 0.000 0.483 75 V N 1.853 121.855 119.914 0.146 0.000 2.358 75 V HA -0.214 3.906 4.120 0.000 0.000 0.246 75 V C 2.026 178.269 176.094 0.247 0.000 1.047 75 V CA 2.081 64.478 62.300 0.162 0.000 1.035 75 V CB -0.507 31.337 31.823 0.034 0.000 0.658 75 V HN 0.112 nan 8.190 nan 0.000 0.452 76 D N -0.299 120.199 120.400 0.164 0.000 2.097 76 D HA -0.142 4.498 4.640 0.000 0.000 0.197 76 D C 1.919 178.443 176.300 0.373 0.000 0.984 76 D CA 1.155 55.223 54.000 0.114 0.000 0.826 76 D CB -0.307 40.336 40.800 -0.261 0.000 0.973 76 D HN 0.431 nan 8.370 nan 0.000 0.460 77 F N 1.950 122.116 119.950 0.359 0.000 2.287 77 F HA -0.152 4.375 4.527 0.000 0.000 0.301 77 F C 1.976 177.914 175.800 0.230 0.000 1.069 77 F CA 1.283 59.501 58.000 0.364 0.000 1.372 77 F CB 0.155 39.290 39.000 0.224 0.000 1.056 77 F HN -0.142 nan 8.300 nan 0.000 0.523 78 R N -2.166 118.606 120.500 0.453 0.000 2.265 78 R HA 0.090 4.430 4.340 0.000 0.000 0.194 78 R C 0.510 176.838 176.300 0.047 0.000 0.931 78 R CA 0.803 57.061 56.100 0.263 0.000 1.032 78 R CB -0.041 30.421 30.300 0.270 0.000 0.980 78 R HN 0.369 nan 8.270 nan 0.000 0.497 79 H N -0.931 118.283 119.070 0.239 0.000 3.398 79 H HA 0.294 4.851 4.556 0.000 0.000 0.260 79 H C -0.551 174.803 175.328 0.043 0.000 1.189 79 H CA -0.266 55.890 56.048 0.180 0.000 1.145 79 H CB 0.895 30.743 29.762 0.143 0.000 1.599 79 H HN -0.161 nan 8.280 nan 0.000 0.615 80 K N 1.964 122.482 120.400 0.197 0.000 2.345 80 K HA 0.313 4.633 4.320 0.000 0.000 0.255 80 K C 0.016 176.778 176.600 0.270 0.000 0.934 80 K CA -0.563 55.818 56.287 0.157 0.000 0.801 80 K CB 1.443 33.949 32.500 0.010 0.000 1.137 80 K HN 0.194 nan 8.250 nan 0.000 0.424 81 T N 0.429 115.095 114.554 0.186 0.000 2.701 81 T HA 0.160 4.510 4.350 0.000 0.000 0.303 81 T C 1.267 176.055 174.700 0.147 0.000 1.030 81 T CA 0.090 62.246 62.100 0.095 0.000 1.010 81 T CB 1.184 70.104 68.868 0.087 0.000 1.007 81 T HN 0.589 nan 8.240 nan 0.000 0.532 82 A N -0.072 122.618 122.820 -0.216 0.000 2.172 82 A HA 0.202 4.522 4.320 0.000 0.000 0.216 82 A C 1.749 179.333 177.584 0.001 0.000 1.154 82 A CA 0.510 52.362 52.037 -0.309 0.000 0.701 82 A CB -0.980 17.680 19.000 -0.566 0.000 0.789 82 A HN 0.852 nan 8.150 nan 0.000 0.465 83 F N -1.468 118.533 119.950 0.085 0.000 2.765 83 F HA 0.285 4.812 4.527 0.000 0.000 0.302 83 F C 1.972 177.839 175.800 0.112 0.000 1.111 83 F CA 0.336 58.378 58.000 0.069 0.000 1.359 83 F CB 0.495 39.501 39.000 0.009 0.000 1.097 83 F HN 0.418 nan 8.300 nan 0.000 0.577 84 G N 0.403 109.403 108.800 0.334 0.000 2.254 84 G HA2 -0.253 3.708 3.960 0.000 0.000 0.225 84 G HA3 -0.253 3.708 3.960 0.000 0.000 0.225 84 G C 0.141 175.125 174.900 0.141 0.000 1.003 84 G CA -0.323 44.894 45.100 0.195 0.000 0.622 84 G HN 0.345 nan 8.290 nan 0.000 0.507 85 E N 0.764 121.080 120.200 0.194 0.000 2.458 85 E HA 0.322 4.673 4.350 0.000 0.000 0.264 85 E C -0.241 176.422 176.600 0.105 0.000 1.097 85 E CA 0.546 57.042 56.400 0.160 0.000 0.973 85 E CB 0.442 30.291 29.700 0.247 0.000 0.963 85 E HN 0.365 nan 8.360 nan 0.000 0.451 86 D N 0.428 120.864 120.400 0.059 0.000 2.428 86 D HA 0.261 4.901 4.640 0.000 0.000 0.221 86 D C 0.652 176.910 176.300 -0.071 0.000 1.123 86 D CA 0.158 54.159 54.000 0.002 0.000 0.869 86 D CB 0.667 41.463 40.800 -0.006 0.000 1.032 86 D HN 0.494 nan 8.370 nan 0.000 0.506 87 A N 4.978 127.710 122.820 -0.147 0.000 1.883 87 A HA -0.366 3.954 4.320 0.000 0.000 0.222 87 A C 2.016 179.281 177.584 -0.531 0.000 1.339 87 A CA 2.160 53.970 52.037 -0.377 0.000 0.692 87 A CB -0.747 17.830 19.000 -0.704 0.000 0.845 87 A HN 0.702 nan 8.150 nan 0.000 0.467 88 K N -0.625 119.319 120.400 -0.760 0.000 2.173 88 K HA -0.190 4.130 4.320 0.000 0.000 0.207 88 K C 2.205 178.722 176.600 -0.139 0.000 1.046 88 K CA 1.777 57.843 56.287 -0.368 0.000 0.929 88 K CB -0.220 32.230 32.500 -0.083 0.000 0.720 88 K HN 0.549 nan 8.250 nan 0.000 0.453 89 S N 0.293 115.924 115.700 -0.115 0.000 2.344 89 S HA -0.149 4.322 4.470 0.000 0.000 0.217 89 S C 1.996 176.559 174.600 -0.062 0.000 1.033 89 S CA 1.542 59.709 58.200 -0.055 0.000 1.017 89 S CB -0.446 62.740 63.200 -0.023 0.000 0.941 89 S HN 0.154 nan 8.310 nan 0.000 0.430 90 V N 2.662 122.534 119.914 -0.070 0.000 2.252 90 V HA -0.208 3.912 4.120 0.000 0.000 0.249 90 V C 2.343 178.346 176.094 -0.151 0.000 1.056 90 V CA 1.962 64.195 62.300 -0.112 0.000 1.022 90 V CB -1.001 30.694 31.823 -0.213 0.000 0.641 90 V HN 0.376 nan 8.190 nan 0.000 0.445 91 L N 0.821 121.972 121.223 -0.121 0.000 1.978 91 L HA -0.271 4.069 4.340 0.000 0.000 0.218 91 L C 2.198 178.971 176.870 -0.162 0.000 1.075 91 L CA 2.445 57.206 54.840 -0.132 0.000 0.767 91 L CB -1.239 40.831 42.059 0.018 0.000 0.890 91 L HN 0.387 nan 8.230 nan 0.000 0.434 92 D N -0.637 119.709 120.400 -0.089 0.000 2.218 92 D HA -0.135 4.506 4.640 0.000 0.000 0.204 92 D C 1.982 178.227 176.300 -0.091 0.000 0.976 92 D CA 1.381 55.336 54.000 -0.075 0.000 0.853 92 D CB -0.165 40.614 40.800 -0.035 0.000 0.939 92 D HN 0.631 nan 8.370 nan 0.000 0.481 93 G N 0.458 109.202 108.800 -0.094 0.000 2.394 93 G HA2 -0.194 3.766 3.960 0.000 0.000 0.214 93 G HA3 -0.194 3.766 3.960 0.000 0.000 0.214 93 G C 1.716 176.551 174.900 -0.109 0.000 1.176 93 G CA 1.024 46.077 45.100 -0.078 0.000 0.786 93 G HN 0.175 nan 8.290 nan 0.000 0.533 94 T N 1.174 115.620 114.554 -0.179 0.000 2.788 94 T HA -0.111 4.239 4.350 0.000 0.000 0.268 94 T C 2.531 177.080 174.700 -0.252 0.000 1.044 94 T CA 1.235 63.192 62.100 -0.238 0.000 1.139 94 T CB -0.223 68.366 68.868 -0.464 0.000 0.867 94 T HN 0.056 nan 8.240 nan 0.000 0.454 95 V N 1.633 121.390 119.914 -0.262 0.000 2.490 95 V HA -0.148 3.972 4.120 0.000 0.000 0.250 95 V C 2.826 178.839 176.094 -0.134 0.000 1.061 95 V CA 1.471 63.642 62.300 -0.214 0.000 1.064 95 V CB -1.234 30.478 31.823 -0.185 0.000 0.670 95 V HN 0.523 nan 8.190 nan 0.000 0.461 96 A N 0.332 123.089 122.820 -0.106 0.000 1.858 96 A HA -0.232 4.088 4.320 0.000 0.000 0.216 96 A C 2.297 179.847 177.584 -0.056 0.000 1.190 96 A CA 1.992 53.989 52.037 -0.067 0.000 0.617 96 A CB -0.464 18.505 19.000 -0.051 0.000 0.827 96 A HN 0.528 nan 8.150 nan 0.000 0.443 97 K N -1.410 118.956 120.400 -0.056 0.000 2.063 97 K HA -0.206 4.115 4.320 0.000 0.000 0.208 97 K C 2.062 178.641 176.600 -0.036 0.000 1.048 97 K CA 1.800 58.066 56.287 -0.034 0.000 0.928 97 K CB -0.306 32.181 32.500 -0.022 0.000 0.713 97 K HN 0.477 nan 8.250 nan 0.000 0.442 98 M N 1.781 121.341 119.600 -0.066 0.000 2.067 98 M HA -0.117 4.363 4.480 0.000 0.000 0.260 98 M C 1.281 177.551 176.300 -0.049 0.000 1.069 98 M CA 1.695 56.956 55.300 -0.065 0.000 1.117 98 M CB -0.259 32.269 32.600 -0.120 0.000 1.334 98 M HN 0.029 nan 8.290 nan 0.000 0.407 99 N N 0.110 118.775 118.700 -0.058 0.000 2.520 99 N HA -0.028 4.712 4.740 0.000 0.000 0.185 99 N C 1.202 176.696 175.510 -0.026 0.000 1.068 99 N CA 1.245 54.270 53.050 -0.043 0.000 0.911 99 N CB -0.189 38.270 38.487 -0.047 0.000 0.961 99 N HN 0.535 nan 8.380 nan 0.000 0.446 100 A N 0.273 123.079 122.820 -0.023 0.000 2.197 100 A HA 0.435 4.755 4.320 0.000 0.000 0.210 100 A C 1.078 178.663 177.584 0.000 0.000 1.180 100 A CA -0.054 51.977 52.037 -0.010 0.000 0.846 100 A CB 0.001 18.995 19.000 -0.010 0.000 0.884 100 A HN 0.197 nan 8.150 nan 0.000 0.487 101 A N 0.793 123.613 122.820 0.001 0.000 2.587 101 A HA 0.275 4.595 4.320 0.000 0.000 0.235 101 A C 1.118 178.715 177.584 0.022 0.000 1.044 101 A CA 0.163 52.210 52.037 0.017 0.000 0.754 101 A CB 0.331 19.341 19.000 0.017 0.000 0.968 101 A HN 0.284 nan 8.150 nan 0.000 0.509 102 K N 1.073 121.496 120.400 0.039 0.000 2.116 102 K HA 0.029 4.349 4.320 0.000 0.000 0.203 102 K C -0.006 176.626 176.600 0.054 0.000 1.052 102 K CA 1.483 57.797 56.287 0.044 0.000 0.952 102 K CB -0.226 32.306 32.500 0.054 0.000 0.729 102 K HN 0.962 nan 8.250 nan 0.000 0.446 103 D N -1.377 119.066 120.400 0.072 0.000 2.643 103 D HA 0.065 4.705 4.640 0.000 0.000 0.283 103 D C 0.514 176.815 176.300 0.001 0.000 1.242 103 D CA -0.745 53.293 54.000 0.063 0.000 0.863 103 D CB 0.648 41.550 40.800 0.169 0.000 1.382 103 D HN -0.094 nan 8.370 nan 0.000 0.444 104 K N -0.326 119.988 120.400 -0.144 0.000 2.160 104 K HA -0.166 4.154 4.320 0.000 0.000 0.206 104 K C 1.105 177.540 176.600 -0.274 0.000 1.047 104 K CA 1.185 57.304 56.287 -0.281 0.000 0.930 104 K CB -0.470 31.738 32.500 -0.487 0.000 0.720 104 K HN 0.517 nan 8.250 nan 0.000 0.450 105 W N 1.991 123.315 121.300 0.040 0.000 2.363 105 W HA -0.051 4.609 4.660 0.000 0.000 0.296 105 W C 2.390 178.941 176.519 0.054 0.000 1.212 105 W CA 1.063 58.437 57.345 0.048 0.000 1.260 105 W CB -0.126 29.350 29.460 0.028 0.000 1.131 105 W HN 0.295 nan 8.180 nan 0.000 0.530 106 E N 0.485 120.819 120.200 0.223 0.000 2.051 106 E HA -0.132 4.218 4.350 0.000 0.000 0.189 106 E C 2.374 179.042 176.600 0.112 0.000 0.979 106 E CA 1.162 57.651 56.400 0.149 0.000 0.803 106 E CB -0.294 29.472 29.700 0.111 0.000 0.761 106 E HN 0.109 nan 8.360 nan 0.000 0.451 107 A N 1.631 124.495 122.820 0.073 0.000 1.873 107 A HA -0.324 3.996 4.320 0.000 0.000 0.218 107 A C 2.087 179.736 177.584 0.108 0.000 1.193 107 A CA 2.100 54.173 52.037 0.059 0.000 0.629 107 A CB -0.904 18.107 19.000 0.018 0.000 0.826 107 A HN 0.525 nan 8.150 nan 0.000 0.447 108 E N -0.076 120.182 120.200 0.097 0.000 2.065 108 E HA -0.316 4.034 4.350 0.000 0.000 0.201 108 E C 2.236 178.974 176.600 0.231 0.000 1.016 108 E CA 2.652 59.133 56.400 0.135 0.000 0.818 108 E CB -0.350 29.419 29.700 0.115 0.000 0.749 108 E HN 0.534 nan 8.360 nan 0.000 0.453 109 K N 0.975 121.528 120.400 0.255 0.000 2.057 109 K HA -0.129 4.191 4.320 0.000 0.000 0.207 109 K C 2.083 178.833 176.600 0.250 0.000 1.049 109 K CA 1.628 58.086 56.287 0.285 0.000 0.931 109 K CB -0.805 31.801 32.500 0.178 0.000 0.714 109 K HN 0.205 nan 8.250 nan 0.000 0.440 110 I N 0.902 121.590 120.570 0.196 0.000 2.179 110 I HA -0.203 3.967 4.170 0.000 0.000 0.242 110 I C 2.516 178.784 176.117 0.251 0.000 1.088 110 I CA 1.530 62.938 61.300 0.179 0.000 1.357 110 I CB -1.036 37.018 38.000 0.091 0.000 1.051 110 I HN 0.527 nan 8.210 nan 0.000 0.409 111 H N 1.406 120.551 119.070 0.125 0.000 2.270 111 H HA -0.106 4.450 4.556 0.000 0.000 0.299 111 H C 2.283 177.733 175.328 0.203 0.000 1.077 111 H CA 1.543 57.672 56.048 0.135 0.000 1.294 111 H CB -0.219 29.581 29.762 0.064 0.000 1.371 111 H HN 0.045 nan 8.280 nan 0.000 0.491 112 I N 0.528 121.285 120.570 0.311 0.000 2.118 112 I HA -0.221 3.949 4.170 0.000 0.000 0.241 112 I C 2.787 179.073 176.117 0.282 0.000 1.070 112 I CA 1.523 62.945 61.300 0.203 0.000 1.327 112 I CB -1.635 36.444 38.000 0.131 0.000 1.034 112 I HN 0.384 nan 8.210 nan 0.000 0.405 113 G N 0.185 109.175 108.800 0.317 0.000 2.469 113 G HA2 -0.339 3.622 3.960 0.000 0.000 0.219 113 G HA3 -0.339 3.622 3.960 0.000 0.000 0.219 113 G C 1.689 176.807 174.900 0.362 0.000 1.150 113 G CA 0.687 45.967 45.100 0.299 0.000 0.763 113 G HN 0.327 nan 8.290 nan 0.000 0.561 114 F N 1.788 121.897 119.950 0.265 0.000 2.126 114 F HA -0.069 4.458 4.527 0.000 0.000 0.299 114 F C 2.810 178.867 175.800 0.429 0.000 1.096 114 F CA 1.629 59.817 58.000 0.313 0.000 1.255 114 F CB -0.188 38.885 39.000 0.121 0.000 0.997 114 F HN 0.038 nan 8.300 nan 0.000 0.479 115 R N -0.209 120.467 120.500 0.294 0.000 2.066 115 R HA -0.148 4.192 4.340 0.000 0.000 0.232 115 R C 2.253 178.663 176.300 0.183 0.000 1.131 115 R CA 1.644 57.910 56.100 0.277 0.000 0.955 115 R CB -0.644 29.838 30.300 0.302 0.000 0.851 115 R HN 0.413 nan 8.270 nan 0.000 0.432 116 Q N -0.238 119.656 119.800 0.156 0.000 2.234 116 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 116 Q C 1.878 177.905 176.000 0.044 0.000 0.980 116 Q CA 1.606 57.466 55.803 0.096 0.000 0.869 116 Q CB 0.062 28.861 28.738 0.101 0.000 0.912 116 Q HN 0.380 nan 8.270 nan 0.000 0.436 117 A N -0.778 122.060 122.820 0.030 0.000 1.942 117 A HA -0.002 4.318 4.320 0.000 0.000 0.209 117 A C 0.956 178.304 177.584 -0.392 0.000 1.214 117 A CA 0.358 52.303 52.037 -0.153 0.000 0.686 117 A CB -0.098 18.779 19.000 -0.205 0.000 0.871 117 A HN 0.338 nan 8.150 nan 0.000 0.460 118 Y N 0.373 120.597 120.300 -0.128 0.000 2.485 118 Y HA 0.290 4.840 4.550 0.000 0.000 0.260 118 Y C 0.771 176.448 175.900 -0.372 0.000 1.173 118 Y CA -0.362 57.611 58.100 -0.211 0.000 1.252 118 Y CB -0.011 38.253 38.460 -0.326 0.000 1.123 118 Y HN 0.091 nan 8.280 nan 0.000 0.524 119 K N 2.614 122.814 120.400 -0.333 0.000 2.451 119 K HA 0.066 4.387 4.320 0.000 0.000 0.280 119 K C -2.580 173.591 176.600 -0.715 0.000 1.020 119 K CA -1.686 54.087 56.287 -0.857 0.000 1.008 119 K CB 0.411 32.706 32.500 -0.342 0.000 0.917 119 K HN -0.036 nan 8.250 nan 0.000 0.478 120 P HA -0.056 nan 4.420 nan 0.000 0.267 120 P C -2.290 174.788 177.300 -0.370 0.000 1.195 120 P CA -0.797 62.005 63.100 -0.496 0.000 0.773 120 P CB 0.181 31.633 31.700 -0.412 0.000 0.837 121 P HA -0.046 nan 4.420 nan 0.000 0.239 121 P C 1.009 178.063 177.300 -0.410 0.000 1.184 121 P CA 0.712 63.608 63.100 -0.340 0.000 0.760 121 P CB -0.210 31.312 31.700 -0.297 0.000 0.884 122 I N -1.086 119.227 120.570 -0.428 0.000 2.086 122 I HA -0.086 4.084 4.170 0.000 0.000 0.233 122 I C 1.521 177.441 176.117 -0.327 0.000 1.060 122 I CA 1.228 62.231 61.300 -0.495 0.000 1.326 122 I CB -1.160 36.511 38.000 -0.549 0.000 1.067 122 I HN 0.129 nan 8.210 nan 0.000 0.398 123 M N 1.249 120.731 119.600 -0.198 0.000 2.291 123 M HA 0.294 4.774 4.480 0.000 0.000 0.324 123 M C -2.378 173.886 176.300 -0.059 0.000 1.148 123 M CA -1.361 53.935 55.300 -0.006 0.000 1.104 123 M CB 1.614 34.348 32.600 0.224 0.000 1.483 123 M HN -0.218 nan 8.290 nan 0.000 0.467 124 P HA 0.030 nan 4.420 nan 0.000 0.271 124 P C 0.482 177.851 177.300 0.115 0.000 1.218 124 P CA -0.391 62.730 63.100 0.035 0.000 0.780 124 P CB 0.730 32.523 31.700 0.154 0.000 0.901 125 V N 2.402 122.343 119.914 0.046 0.000 2.282 125 V HA -0.304 3.816 4.120 0.000 0.000 0.249 125 V C 2.021 178.200 176.094 0.141 0.000 1.057 125 V CA 1.976 64.332 62.300 0.094 0.000 1.032 125 V CB -1.003 30.849 31.823 0.049 0.000 0.645 125 V HN 0.622 nan 8.190 nan 0.000 0.447 126 N N -0.726 118.001 118.700 0.045 0.000 2.094 126 N HA -0.206 4.534 4.740 0.000 0.000 0.191 126 N C 1.804 177.264 175.510 -0.083 0.000 1.023 126 N CA 2.043 55.048 53.050 -0.074 0.000 0.857 126 N CB -0.391 37.953 38.487 -0.239 0.000 1.013 126 N HN 0.618 nan 8.380 nan 0.000 0.426 127 Y N -0.327 120.026 120.300 0.089 0.000 2.243 127 Y HA -0.051 4.499 4.550 0.000 0.000 0.293 127 Y C 2.192 178.204 175.900 0.187 0.000 1.124 127 Y CA 0.337 58.501 58.100 0.106 0.000 1.159 127 Y CB -0.518 38.004 38.460 0.103 0.000 1.008 127 Y HN -0.081 nan 8.280 nan 0.000 0.527 128 F N 0.862 120.962 119.950 0.250 0.000 2.025 128 F HA -0.306 4.221 4.527 0.000 0.000 0.297 128 F C 1.963 177.892 175.800 0.215 0.000 1.132 128 F CA 1.793 59.937 58.000 0.239 0.000 1.191 128 F CB -0.780 38.290 39.000 0.116 0.000 0.963 128 F HN -0.104 nan 8.300 nan 0.000 0.481 129 L N -0.189 121.166 121.223 0.219 0.000 2.265 129 L HA -0.205 4.135 4.340 0.000 0.000 0.215 129 L C 1.996 178.871 176.870 0.008 0.000 1.117 129 L CA 1.528 56.414 54.840 0.077 0.000 0.782 129 L CB -0.839 41.292 42.059 0.121 0.000 0.914 129 L HN 0.243 nan 8.230 nan 0.000 0.441 130 D N 0.210 120.625 120.400 0.025 0.000 2.149 130 D HA -0.106 4.534 4.640 0.000 0.000 0.201 130 D C 2.155 178.419 176.300 -0.060 0.000 0.972 130 D CA 1.293 55.285 54.000 -0.014 0.000 0.835 130 D CB 0.053 40.850 40.800 -0.005 0.000 0.966 130 D HN 0.161 nan 8.370 nan 0.000 0.476 131 G N -0.038 108.719 108.800 -0.073 0.000 2.404 131 G HA2 -0.266 3.694 3.960 0.000 0.000 0.215 131 G HA3 -0.266 3.694 3.960 0.000 0.000 0.215 131 G C 1.612 176.346 174.900 -0.275 0.000 1.174 131 G CA 0.829 45.786 45.100 -0.239 0.000 0.780 131 G HN 0.278 nan 8.290 nan 0.000 0.537 132 E N 1.030 121.106 120.200 -0.207 0.000 2.147 132 E HA -0.242 4.108 4.350 0.000 0.000 0.199 132 E C 2.473 179.018 176.600 -0.091 0.000 1.005 132 E CA 1.735 58.043 56.400 -0.154 0.000 0.810 132 E CB -0.285 29.346 29.700 -0.115 0.000 0.736 132 E HN 0.625 nan 8.360 nan 0.000 0.460 133 R N -0.295 120.157 120.500 -0.080 0.000 2.153 133 R HA -0.059 4.281 4.340 0.000 0.000 0.218 133 R C 2.097 178.349 176.300 -0.080 0.000 1.072 133 R CA 1.361 57.428 56.100 -0.054 0.000 0.990 133 R CB -0.180 30.096 30.300 -0.040 0.000 0.889 133 R HN 0.238 nan 8.270 nan 0.000 0.452 134 Q N 0.664 120.386 119.800 -0.130 0.000 2.134 134 Q HA 0.088 4.428 4.340 0.000 0.000 0.195 134 Q C 2.335 178.223 176.000 -0.187 0.000 0.958 134 Q CA 0.992 56.709 55.803 -0.144 0.000 0.840 134 Q CB 0.100 28.744 28.738 -0.158 0.000 0.918 134 Q HN 0.296 nan 8.270 nan 0.000 0.467 135 L N 0.074 121.109 121.223 -0.315 0.000 1.970 135 L HA -0.140 4.200 4.340 0.000 0.000 0.212 135 L C 2.454 179.192 176.870 -0.220 0.000 1.071 135 L CA 1.444 56.028 54.840 -0.427 0.000 0.751 135 L CB -1.207 40.308 42.059 -0.907 0.000 0.889 135 L HN 0.365 nan 8.230 nan 0.000 0.432 136 G N -0.439 108.299 108.800 -0.102 0.000 2.469 136 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 136 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 136 G C 1.563 176.492 174.900 0.047 0.000 1.150 136 G CA 1.533 46.728 45.100 0.159 0.000 0.763 136 G HN 0.325 nan 8.290 nan 0.000 0.561 137 T N 0.314 114.859 114.554 -0.014 0.000 2.720 137 T HA -0.132 4.218 4.350 0.000 0.000 0.268 137 T C 2.447 177.132 174.700 -0.025 0.000 1.037 137 T CA 1.588 63.674 62.100 -0.024 0.000 1.144 137 T CB -0.110 68.735 68.868 -0.039 0.000 0.864 137 T HN 0.256 nan 8.240 nan 0.000 0.444 138 R N 0.935 121.412 120.500 -0.037 0.000 2.062 138 R HA 0.093 4.433 4.340 0.000 0.000 0.229 138 R C 2.209 178.499 176.300 -0.016 0.000 1.128 138 R CA 0.988 57.067 56.100 -0.034 0.000 0.960 138 R CB -1.214 29.054 30.300 -0.054 0.000 0.855 138 R HN 0.318 nan 8.270 nan 0.000 0.432 139 L N 0.312 121.544 121.223 0.014 0.000 2.043 139 L HA -0.164 4.176 4.340 0.000 0.000 0.212 139 L C 2.045 178.910 176.870 -0.009 0.000 1.075 139 L CA 2.016 56.872 54.840 0.028 0.000 0.752 139 L CB -0.466 41.664 42.059 0.118 0.000 0.891 139 L HN 0.310 nan 8.230 nan 0.000 0.432 140 M N -1.163 118.434 119.600 -0.005 0.000 2.067 140 M HA -0.221 4.259 4.480 0.000 0.000 0.260 140 M C 2.169 178.449 176.300 -0.034 0.000 1.069 140 M CA 1.921 57.205 55.300 -0.026 0.000 1.117 140 M CB -0.562 32.023 32.600 -0.026 0.000 1.334 140 M HN 0.285 nan 8.290 nan 0.000 0.407 141 E N 0.566 120.749 120.200 -0.029 0.000 2.097 141 E HA -0.221 4.129 4.350 0.000 0.000 0.196 141 E C 1.987 178.569 176.600 -0.029 0.000 1.000 141 E CA 1.307 57.690 56.400 -0.028 0.000 0.804 141 E CB -0.262 29.423 29.700 -0.024 0.000 0.740 141 E HN 0.485 nan 8.360 nan 0.000 0.454 142 L N 0.023 121.223 121.223 -0.038 0.000 2.072 142 L HA -0.127 4.214 4.340 0.000 0.000 0.205 142 L C 2.595 179.423 176.870 -0.071 0.000 1.079 142 L CA 0.947 55.757 54.840 -0.051 0.000 0.752 142 L CB -0.229 41.793 42.059 -0.062 0.000 0.906 142 L HN 0.021 nan 8.230 nan 0.000 0.436 143 R N 0.030 120.485 120.500 -0.075 0.000 2.066 143 R HA -0.071 4.269 4.340 0.000 0.000 0.232 143 R C 1.693 178.016 176.300 0.039 0.000 1.131 143 R CA 1.227 57.288 56.100 -0.066 0.000 0.955 143 R CB -0.249 30.018 30.300 -0.055 0.000 0.851 143 R HN 0.375 nan 8.270 nan 0.000 0.432 144 N N 0.913 119.619 118.700 0.011 0.000 2.521 144 N HA -0.064 4.676 4.740 0.000 0.000 0.188 144 N C -0.074 175.450 175.510 0.023 0.000 1.146 144 N CA 0.245 53.294 53.050 -0.003 0.000 0.893 144 N CB 0.035 38.459 38.487 -0.105 0.000 0.975 144 N HN 0.049 nan 8.380 nan 0.000 0.451 145 L N 2.319 123.555 121.223 0.021 0.000 2.315 145 L HA 0.154 4.494 4.340 0.000 0.000 0.283 145 L C 0.001 176.896 176.870 0.042 0.000 1.089 145 L CA 0.077 54.931 54.840 0.023 0.000 0.833 145 L CB -0.115 41.948 42.059 0.007 0.000 1.170 145 L HN 0.117 nan 8.230 nan 0.000 0.442 146 N N 3.905 122.645 118.700 0.066 0.000 2.714 146 N HA -0.337 4.403 4.740 0.000 0.000 0.253 146 N C 0.696 176.247 175.510 0.068 0.000 1.024 146 N CA 1.114 54.215 53.050 0.084 0.000 0.726 146 N CB -1.321 37.202 38.487 0.059 0.000 0.908 146 N HN 0.778 nan 8.380 nan 0.000 0.542 147 Y N -0.011 120.214 120.300 -0.125 0.000 2.193 147 Y HA -0.247 4.303 4.550 0.000 0.000 0.285 147 Y C 1.545 177.211 175.900 -0.389 0.000 1.166 147 Y CA 1.952 59.850 58.100 -0.337 0.000 1.181 147 Y CB -0.106 37.998 38.460 -0.593 0.000 0.976 147 Y HN 0.433 nan 8.280 nan 0.000 0.520 148 Y N -1.538 118.815 120.300 0.089 0.000 2.458 148 Y HA 0.062 4.612 4.550 0.000 0.000 0.254 148 Y C 1.824 177.725 175.900 0.002 0.000 1.120 148 Y CA 0.054 58.165 58.100 0.019 0.000 1.282 148 Y CB -0.163 38.344 38.460 0.078 0.000 1.109 148 Y HN 0.003 nan 8.280 nan 0.000 0.526 149 D N 0.374 120.854 120.400 0.133 0.000 2.116 149 D HA -0.136 4.504 4.640 0.000 0.000 0.193 149 D C 0.602 176.937 176.300 0.058 0.000 0.998 149 D CA 1.492 55.545 54.000 0.088 0.000 0.836 149 D CB -0.569 40.272 40.800 0.068 0.000 0.951 149 D HN 0.077 nan 8.370 nan 0.000 0.449 150 T N 3.724 118.297 114.554 0.033 0.000 2.784 150 T HA 0.161 4.511 4.350 0.000 0.000 0.291 150 T C -2.144 172.571 174.700 0.026 0.000 0.942 150 T CA -1.059 61.059 62.100 0.030 0.000 1.161 150 T CB 1.047 69.935 68.868 0.033 0.000 0.885 150 T HN 0.090 nan 8.240 nan 0.000 0.534 151 P HA 0.131 nan 4.420 nan 0.000 0.269 151 P C 0.999 178.311 177.300 0.020 0.000 1.215 151 P CA -0.376 62.740 63.100 0.027 0.000 0.780 151 P CB 0.945 32.658 31.700 0.022 0.000 0.898 152 L N 1.086 122.320 121.223 0.019 0.000 2.043 152 L HA -0.259 4.081 4.340 0.000 0.000 0.212 152 L C 2.390 179.266 176.870 0.010 0.000 1.075 152 L CA 1.867 56.715 54.840 0.014 0.000 0.752 152 L CB -0.785 41.283 42.059 0.015 0.000 0.891 152 L HN 0.362 nan 8.230 nan 0.000 0.432 153 E N -0.076 120.128 120.200 0.007 0.000 2.058 153 E HA -0.278 4.072 4.350 0.000 0.000 0.194 153 E C 1.992 178.593 176.600 0.001 0.000 0.997 153 E CA 1.470 57.871 56.400 0.001 0.000 0.801 153 E CB -0.178 29.521 29.700 -0.001 0.000 0.746 153 E HN 0.384 nan 8.360 nan 0.000 0.450 154 E N 0.317 120.520 120.200 0.005 0.000 2.072 154 E HA -0.105 4.245 4.350 0.000 0.000 0.190 154 E C 1.831 178.438 176.600 0.011 0.000 0.982 154 E CA 0.405 56.807 56.400 0.003 0.000 0.803 154 E CB -0.271 29.435 29.700 0.010 0.000 0.755 154 E HN 0.193 nan 8.360 nan 0.000 0.453 155 L N 1.139 122.381 121.223 0.031 0.000 2.013 155 L HA -0.178 4.162 4.340 0.000 0.000 0.212 155 L C 2.112 179.017 176.870 0.058 0.000 1.073 155 L CA 1.948 56.828 54.840 0.066 0.000 0.753 155 L CB -0.487 41.598 42.059 0.044 0.000 0.890 155 L HN 0.064 nan 8.230 nan 0.000 0.432 156 R N -0.581 119.936 120.500 0.029 0.000 2.127 156 R HA -0.183 4.157 4.340 0.000 0.000 0.238 156 R C 2.227 178.527 176.300 -0.000 0.000 1.134 156 R CA 1.777 57.890 56.100 0.022 0.000 0.975 156 R CB -0.310 29.996 30.300 0.010 0.000 0.865 156 R HN 0.432 nan 8.270 nan 0.000 0.447 157 K N 0.458 120.846 120.400 -0.021 0.000 2.062 157 K HA -0.128 4.192 4.320 0.000 0.000 0.205 157 K C 2.208 178.739 176.600 -0.114 0.000 1.051 157 K CA 1.257 57.511 56.287 -0.055 0.000 0.941 157 K CB -0.000 32.467 32.500 -0.054 0.000 0.719 157 K HN 0.260 nan 8.250 nan 0.000 0.440 158 Q N 0.457 120.173 119.800 -0.140 0.000 2.084 158 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 158 Q C 2.183 177.942 176.000 -0.401 0.000 0.978 158 Q CA 1.265 56.846 55.803 -0.370 0.000 0.844 158 Q CB -0.186 28.357 28.738 -0.326 0.000 0.898 158 Q HN 0.084 nan 8.270 nan 0.000 0.426 159 R N 0.510 120.970 120.500 -0.066 0.000 2.115 159 R HA -0.077 4.263 4.340 0.000 0.000 0.230 159 R C 1.031 177.341 176.300 0.017 0.000 1.111 159 R CA 1.649 57.803 56.100 0.090 0.000 0.976 159 R CB -0.596 29.804 30.300 0.167 0.000 0.870 159 R HN 0.391 nan 8.270 nan 0.000 0.445 160 G N -0.782 107.999 108.800 -0.033 0.000 2.132 160 G HA2 -0.221 3.740 3.960 0.000 0.000 0.228 160 G HA3 -0.221 3.740 3.960 0.000 0.000 0.228 160 G C -0.101 174.802 174.900 0.004 0.000 1.000 160 G CA 0.216 45.296 45.100 -0.033 0.000 0.693 160 G HN 0.390 nan 8.290 nan 0.000 0.515 161 V N 0.456 120.382 119.914 0.019 0.000 2.881 161 V HA 0.599 4.719 4.120 0.000 0.000 0.303 161 V C 1.157 177.258 176.094 0.010 0.000 1.070 161 V CA -0.441 61.875 62.300 0.026 0.000 1.074 161 V CB 1.327 33.171 31.823 0.035 0.000 1.012 161 V HN 0.441 nan 8.190 nan 0.000 0.482 162 R N 5.312 125.819 120.500 0.010 0.000 2.230 162 R HA 0.379 4.719 4.340 0.000 0.000 0.337 162 R C -1.128 175.177 176.300 0.008 0.000 1.063 162 R CA -0.539 55.564 56.100 0.005 0.000 0.935 162 R CB 0.771 31.073 30.300 0.004 0.000 1.121 162 R HN 0.625 nan 8.270 nan 0.000 0.486 163 V N 6.109 126.027 119.914 0.007 0.000 2.540 163 V HA -0.058 4.062 4.120 0.000 0.000 0.297 163 V C 1.432 177.538 176.094 0.021 0.000 1.024 163 V CA 0.234 62.540 62.300 0.010 0.000 1.105 163 V CB 1.096 32.919 31.823 -0.000 0.000 0.938 163 V HN 0.774 nan 8.190 nan 0.000 0.482 164 V N 1.912 121.849 119.914 0.038 0.000 3.379 164 V HA 0.407 4.527 4.120 0.000 0.000 0.249 164 V C 0.370 176.543 176.094 0.132 0.000 1.184 164 V CA 0.894 63.231 62.300 0.061 0.000 1.106 164 V CB -0.054 31.799 31.823 0.050 0.000 0.826 164 V HN 0.953 nan 8.190 nan 0.000 0.465 165 H N -0.711 118.358 119.070 -0.002 0.000 3.112 165 H HA 0.737 5.293 4.556 0.000 0.000 0.347 165 H C -1.785 173.544 175.328 0.002 0.000 1.188 165 H CA -0.656 55.392 56.048 -0.001 0.000 1.240 165 H CB 1.491 31.252 29.762 -0.001 0.000 1.920 165 H HN 0.280 nan 8.280 nan 0.000 0.535 166 L N 4.564 125.312 121.223 -0.792 0.000 2.505 166 L HA 0.425 4.765 4.340 0.000 0.000 0.266 166 L C -1.361 175.189 176.870 -0.533 0.000 0.954 166 L CA -0.631 53.902 54.840 -0.512 0.000 0.852 166 L CB 2.237 44.165 42.059 -0.218 0.000 1.282 166 L HN 0.739 nan 8.230 nan 0.000 0.403 167 Q N 1.563 121.172 119.800 -0.319 0.000 2.271 167 Q HA 0.765 5.105 4.340 0.000 0.000 0.268 167 Q C -1.594 174.370 176.000 -0.060 0.000 1.021 167 Q CA -0.777 54.942 55.803 -0.141 0.000 0.802 167 Q CB 2.520 31.240 28.738 -0.029 0.000 1.282 167 Q HN 0.445 nan 8.270 nan 0.000 0.431 168 S N 3.005 118.682 115.700 -0.038 0.000 2.750 168 S HA 0.489 4.959 4.470 0.000 0.000 0.276 168 S C -1.809 172.786 174.600 -0.009 0.000 1.165 168 S CA -0.857 57.332 58.200 -0.019 0.000 1.047 168 S CB 0.939 64.126 63.200 -0.021 0.000 1.056 168 S HN 0.798 nan 8.310 nan 0.000 0.481 169 P HA 0.000 nan 4.420 nan 0.000 0.216 169 P CA 0.000 63.101 63.100 0.002 0.000 0.800 169 P CB 0.000 31.704 31.700 0.006 0.000 0.726