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 3a4s_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMSGIALSRL AQERKAWRKD HPFGFVAVPT KXXXXTMNLM NWECAIPGKK DATA SEQUENCE GTPWEGGLFK LRMLFKDDYP SSPPKCKFEP PLFHPNVYPS GTVCLSILEE DATA SEQUENCE DKDWRPAITI KQILLGIQEL LNEPNIQDPA QAEAYTIYCQ NRVEYEKRVR DATA SEQUENCE AQAKKFAPS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.609 174.600 0.015 0.000 1.055 0 S CA 0.000 58.207 58.200 0.011 0.000 1.107 0 S CB 0.000 63.206 63.200 0.010 0.000 0.593 1 M N 2.676 122.286 119.600 0.016 0.000 3.586 1 M HA 0.428 5.172 4.480 0.441 0.000 0.225 1 M C 0.287 176.603 176.300 0.026 0.000 1.428 1 M CA 0.357 55.669 55.300 0.021 0.000 1.613 1 M CB -0.515 32.097 32.600 0.019 0.000 1.063 1 M HN 0.613 nan 8.290 nan 0.000 0.593 2 S N -0.170 115.548 115.700 0.029 0.000 5.659 2 S HA 0.098 4.832 4.470 0.441 0.000 0.135 2 S C 1.465 176.087 174.600 0.036 0.000 1.128 2 S CA 0.532 58.752 58.200 0.033 0.000 1.392 2 S CB -0.921 62.293 63.200 0.024 0.000 1.926 2 S HN 0.586 nan 8.310 nan 0.000 0.537 3 G N 2.953 111.769 108.800 0.028 0.000 2.450 3 G HA2 -0.121 4.104 3.960 0.441 0.000 0.220 3 G HA3 -0.121 4.104 3.960 0.441 0.000 0.220 3 G C 1.393 176.312 174.900 0.032 0.000 1.130 3 G CA 1.166 46.281 45.100 0.026 0.000 0.760 3 G HN 0.876 nan 8.290 nan 0.000 0.557 4 I N -0.586 120.004 120.570 0.033 0.000 2.315 4 I HA 0.119 4.554 4.170 0.441 0.000 0.248 4 I C 2.722 178.871 176.117 0.054 0.000 1.117 4 I CA 1.564 62.882 61.300 0.030 0.000 1.404 4 I CB -0.189 37.821 38.000 0.018 0.000 1.071 4 I HN 0.123 nan 8.210 nan 0.000 0.419 5 A N 1.871 124.746 122.820 0.093 0.000 1.855 5 A HA -0.036 4.548 4.320 0.441 0.000 0.215 5 A C 2.312 179.974 177.584 0.131 0.000 1.191 5 A CA 1.675 53.828 52.037 0.194 0.000 0.613 5 A CB -1.085 18.056 19.000 0.235 0.000 0.829 5 A HN 0.543 nan 8.150 nan 0.000 0.442 6 L N -0.488 120.775 121.223 0.067 0.000 2.013 6 L HA -0.223 4.382 4.340 0.441 0.000 0.212 6 L C 2.941 179.837 176.870 0.043 0.000 1.073 6 L CA 1.742 56.604 54.840 0.036 0.000 0.753 6 L CB -0.541 41.535 42.059 0.028 0.000 0.890 6 L HN 0.508 nan 8.230 nan 0.000 0.432 7 S N -0.303 115.423 115.700 0.044 0.000 2.370 7 S HA -0.250 4.484 4.470 0.441 0.000 0.226 7 S C 2.154 176.784 174.600 0.050 0.000 1.033 7 S CA 1.665 59.889 58.200 0.039 0.000 1.011 7 S CB -0.149 63.069 63.200 0.029 0.000 0.852 7 S HN 0.310 nan 8.310 nan 0.000 0.457 8 R N 1.113 121.651 120.500 0.065 0.000 2.092 8 R HA 0.161 4.766 4.340 0.441 0.000 0.231 8 R C 2.119 178.480 176.300 0.102 0.000 1.119 8 R CA 1.548 57.694 56.100 0.076 0.000 0.970 8 R CB -1.009 29.328 30.300 0.062 0.000 0.864 8 R HN 0.512 nan 8.270 nan 0.000 0.440 9 L N 0.053 121.327 121.223 0.085 0.000 2.201 9 L HA 0.015 4.620 4.340 0.441 0.000 0.212 9 L C 2.437 179.382 176.870 0.124 0.000 1.105 9 L CA 1.042 55.892 54.840 0.017 0.000 0.775 9 L CB -0.610 41.375 42.059 -0.123 0.000 0.913 9 L HN 0.325 nan 8.230 nan 0.000 0.440 10 A N -0.052 122.823 122.820 0.093 0.000 1.902 10 A HA -0.247 4.338 4.320 0.441 0.000 0.217 10 A C 2.240 179.888 177.584 0.105 0.000 1.181 10 A CA 1.544 53.635 52.037 0.090 0.000 0.623 10 A CB -0.375 18.658 19.000 0.056 0.000 0.818 10 A HN 0.496 nan 8.150 nan 0.000 0.443 11 Q N -0.684 119.171 119.800 0.092 0.000 2.079 11 Q HA -0.162 4.443 4.340 0.441 0.000 0.200 11 Q C 1.963 178.042 176.000 0.132 0.000 0.974 11 Q CA 1.234 57.092 55.803 0.093 0.000 0.840 11 Q CB -0.241 28.537 28.738 0.067 0.000 0.898 11 Q HN 0.577 nan 8.270 nan 0.000 0.430 12 E N 1.029 121.312 120.200 0.138 0.000 2.049 12 E HA -0.223 4.391 4.350 0.441 0.000 0.198 12 E C 1.937 178.718 176.600 0.302 0.000 1.007 12 E CA 1.176 57.672 56.400 0.160 0.000 0.809 12 E CB -0.245 29.472 29.700 0.028 0.000 0.749 12 E HN 0.277 nan 8.360 nan 0.000 0.450 13 R N 0.896 121.629 120.500 0.388 0.000 2.073 13 R HA -0.127 4.478 4.340 0.441 0.000 0.234 13 R C 2.403 178.895 176.300 0.321 0.000 1.134 13 R CA 1.478 57.841 56.100 0.437 0.000 0.952 13 R CB -0.042 30.413 30.300 0.258 0.000 0.850 13 R HN -0.080 nan 8.270 nan 0.000 0.433 14 K N 0.451 120.979 120.400 0.215 0.000 2.063 14 K HA -0.139 4.446 4.320 0.441 0.000 0.208 14 K C 1.746 178.450 176.600 0.174 0.000 1.048 14 K CA 1.781 58.164 56.287 0.160 0.000 0.928 14 K CB -0.227 32.339 32.500 0.109 0.000 0.713 14 K HN 0.287 nan 8.250 nan 0.000 0.442 15 A N 1.081 124.018 122.820 0.195 0.000 1.929 15 A HA -0.145 4.440 4.320 0.441 0.000 0.216 15 A C 2.076 179.799 177.584 0.231 0.000 1.176 15 A CA 1.050 53.192 52.037 0.174 0.000 0.628 15 A CB -0.967 18.126 19.000 0.154 0.000 0.816 15 A HN 0.700 nan 8.150 nan 0.000 0.444 16 W N 1.164 122.548 121.300 0.139 0.000 2.379 16 W HA -0.150 4.816 4.660 0.511 0.000 0.307 16 W C 1.874 178.537 176.519 0.240 0.000 1.200 16 W CA 1.619 59.071 57.345 0.178 0.000 1.297 16 W CB -0.345 29.230 29.460 0.190 0.000 1.140 16 W HN 0.295 nan 8.180 nan 0.000 0.507 17 R N 0.664 121.342 120.500 0.298 0.000 2.303 17 R HA -0.154 4.451 4.340 0.441 0.000 0.225 17 R C 1.749 178.092 176.300 0.073 0.000 1.114 17 R CA 1.678 57.887 56.100 0.181 0.000 1.007 17 R CB -0.260 30.162 30.300 0.203 0.000 0.861 17 R HN 0.300 nan 8.270 nan 0.000 0.471 18 K N -0.717 119.708 120.400 0.042 0.000 2.469 18 K HA 0.139 4.724 4.320 0.441 0.000 0.204 18 K C -0.465 176.093 176.600 -0.070 0.000 1.047 18 K CA -0.184 56.095 56.287 -0.012 0.000 1.072 18 K CB 0.789 33.299 32.500 0.017 0.000 0.863 18 K HN -0.164 nan 8.250 nan 0.000 0.530 19 D N 1.693 122.023 120.400 -0.117 0.000 2.266 19 D HA 0.033 4.938 4.640 0.441 0.000 0.218 19 D C -1.555 174.595 176.300 -0.250 0.000 1.311 19 D CA -0.214 53.681 54.000 -0.176 0.000 0.918 19 D CB 0.583 41.340 40.800 -0.072 0.000 1.530 19 D HN 0.457 nan 8.370 nan 0.000 0.514 20 H N 0.218 119.010 119.070 -0.462 0.000 2.985 20 H HA 0.667 5.496 4.556 0.456 0.000 0.360 20 H C -2.978 172.175 175.328 -0.291 0.000 1.221 20 H CA -1.738 53.954 56.048 -0.593 0.000 1.121 20 H CB 0.615 29.545 29.762 -1.386 0.000 1.854 20 H HN 0.011 nan 8.280 nan 0.000 0.551 21 P HA 0.104 nan 4.420 nan 0.000 0.275 21 P C -0.416 177.134 177.300 0.416 0.000 1.228 21 P CA -0.431 62.777 63.100 0.180 0.000 0.786 21 P CB 0.327 32.130 31.700 0.172 0.000 0.927 22 F N 1.939 122.010 119.950 0.202 0.000 2.608 22 F HA 0.312 4.888 4.527 0.082 0.000 0.380 22 F C 1.506 177.443 175.800 0.229 0.000 1.083 22 F CA 1.983 60.086 58.000 0.171 0.000 1.266 22 F CB -0.157 38.896 39.000 0.088 0.000 1.076 22 F HN 0.668 nan 8.300 nan 0.000 0.574 23 G N 4.280 112.918 108.800 -0.271 0.000 2.254 23 G HA2 -0.275 3.950 3.960 0.441 0.000 0.225 23 G HA3 -0.275 3.950 3.960 0.441 0.000 0.225 23 G C 0.058 174.901 174.900 -0.096 0.000 1.003 23 G CA -0.158 44.843 45.100 -0.164 0.000 0.622 23 G HN 0.579 nan 8.290 nan 0.000 0.507 24 F N 1.186 121.237 119.950 0.168 0.000 2.399 24 F HA 0.582 5.301 4.527 0.320 0.000 0.342 24 F C 0.825 176.809 175.800 0.306 0.000 1.106 24 F CA -0.027 58.146 58.000 0.289 0.000 1.196 24 F CB 1.835 41.096 39.000 0.434 0.000 1.163 24 F HN 0.423 nan 8.300 nan 0.000 0.547 25 V N 0.427 120.631 119.914 0.484 0.000 2.709 25 V HA 0.960 5.345 4.120 0.441 0.000 0.308 25 V C -1.093 175.174 176.094 0.288 0.000 1.062 25 V CA -0.939 61.605 62.300 0.407 0.000 0.901 25 V CB 1.430 33.371 31.823 0.196 0.000 1.003 25 V HN 1.022 nan 8.190 nan 0.000 0.425 26 A N 4.228 127.143 122.820 0.159 0.000 2.679 26 A HA 0.785 5.370 4.320 0.441 0.000 0.288 26 A C -1.070 176.445 177.584 -0.115 0.000 1.160 26 A CA -0.142 51.764 52.037 -0.218 0.000 0.763 26 A CB 1.360 19.706 19.000 -1.090 0.000 1.270 26 A HN 2.124 nan 8.150 nan 0.000 0.417 27 V N 3.423 123.281 119.914 -0.094 0.000 2.709 27 V HA 0.722 5.107 4.120 0.441 0.000 0.308 27 V C -2.833 172.934 176.094 -0.545 0.000 1.062 27 V CA -2.377 59.716 62.300 -0.344 0.000 0.901 27 V CB 2.439 34.173 31.823 -0.149 0.000 1.003 27 V HN 0.608 nan 8.190 nan 0.000 0.425 28 P HA 0.074 nan 4.420 nan 0.000 0.265 28 P C -0.118 176.960 177.300 -0.370 0.000 1.187 28 P CA 0.605 63.171 63.100 -0.890 0.000 0.766 28 P CB 0.227 31.442 31.700 -0.809 0.000 0.820 29 T N 2.278 116.705 114.554 -0.210 0.000 2.900 29 T HA 0.131 4.746 4.350 0.441 0.000 0.307 29 T C 0.105 174.746 174.700 -0.099 0.000 1.065 29 T CA -0.154 61.884 62.100 -0.104 0.000 1.105 29 T CB 0.077 68.921 68.868 -0.040 0.000 0.979 29 T HN 0.308 nan 8.240 nan 0.000 0.544 36 M N 4.087 123.646 119.600 -0.068 0.000 2.209 36 M HA 0.434 5.178 4.480 0.441 0.000 0.355 36 M C 0.127 176.373 176.300 -0.090 0.000 1.171 36 M CA -0.698 54.541 55.300 -0.102 0.000 1.069 36 M CB 1.068 33.580 32.600 -0.146 0.000 1.622 36 M HN 0.532 nan 8.290 nan 0.000 0.459 37 N N 3.543 122.187 118.700 -0.093 0.000 2.589 37 N HA 0.241 5.246 4.740 0.441 0.000 0.232 37 N C 0.174 175.655 175.510 -0.049 0.000 1.015 37 N CA -0.088 52.932 53.050 -0.050 0.000 0.931 37 N CB 0.438 38.913 38.487 -0.019 0.000 1.150 37 N HN 0.746 nan 8.380 nan 0.000 0.512 38 L N 1.796 123.000 121.223 -0.031 0.000 2.450 38 L HA -0.034 4.571 4.340 0.441 0.000 0.224 38 L C 1.702 178.716 176.870 0.240 0.000 1.149 38 L CA 0.663 55.530 54.840 0.045 0.000 0.816 38 L CB -0.148 41.934 42.059 0.038 0.000 0.932 38 L HN 0.570 nan 8.230 nan 0.000 0.449 39 M N -1.068 118.632 119.600 0.167 0.000 2.558 39 M HA 0.058 4.803 4.480 0.441 0.000 0.255 39 M C 0.322 176.845 176.300 0.372 0.000 1.113 39 M CA 0.606 56.035 55.300 0.216 0.000 1.097 39 M CB -0.650 32.016 32.600 0.110 0.000 1.426 39 M HN 0.143 nan 8.290 nan 0.000 0.488 40 N N -0.046 118.877 118.700 0.371 0.000 2.558 40 N HA 0.155 5.160 4.740 0.441 0.000 0.285 40 N C -2.259 173.453 175.510 0.337 0.000 1.112 40 N CA -0.163 53.061 53.050 0.290 0.000 0.857 40 N CB 1.019 39.571 38.487 0.108 0.000 1.376 40 N HN -0.119 nan 8.380 nan 0.000 0.526 41 W N 1.307 122.612 121.300 0.008 0.000 2.578 41 W HA 0.504 5.422 4.660 0.429 0.000 0.346 41 W C 0.306 176.782 176.519 -0.071 0.000 1.075 41 W CA -0.561 56.767 57.345 -0.028 0.000 1.233 41 W CB 0.872 30.323 29.460 -0.014 0.000 1.358 41 W HN 0.266 nan 8.180 nan 0.000 0.574 42 E N 1.376 121.650 120.200 0.125 0.000 2.151 42 E HA 0.543 5.158 4.350 0.441 0.000 0.275 42 E C -0.918 175.726 176.600 0.073 0.000 0.936 42 E CA -0.467 55.972 56.400 0.065 0.000 0.777 42 E CB 1.216 30.931 29.700 0.024 0.000 1.108 42 E HN 0.231 nan 8.360 nan 0.000 0.401 43 C N 1.881 121.217 119.300 0.060 0.000 2.913 43 C HA 0.941 5.666 4.460 0.441 0.000 0.322 43 C C -0.473 174.578 174.990 0.102 0.000 1.292 43 C CA -0.624 58.435 59.018 0.068 0.000 1.649 43 C CB 1.391 29.143 27.740 0.021 0.000 2.139 43 C HN 0.817 nan 8.230 nan 0.000 0.475 44 A N 1.109 124.017 122.820 0.147 0.000 2.459 44 A HA 0.841 5.425 4.320 0.441 0.000 0.296 44 A C -1.293 176.385 177.584 0.157 0.000 1.039 44 A CA -0.272 51.854 52.037 0.148 0.000 0.698 44 A CB 0.639 19.697 19.000 0.096 0.000 1.261 44 A HN 0.768 nan 8.150 nan 0.000 0.405 45 I N 3.192 123.870 120.570 0.180 0.000 2.378 45 I HA 0.393 4.828 4.170 0.441 0.000 0.291 45 I C -2.471 173.678 176.117 0.052 0.000 0.992 45 I CA -2.333 59.004 61.300 0.061 0.000 1.154 45 I CB 2.459 40.630 38.000 0.286 0.000 1.315 45 I HN 0.347 nan 8.210 nan 0.000 0.448 46 P HA 0.165 nan 4.420 nan 0.000 0.280 46 P C 0.145 177.541 177.300 0.160 0.000 1.244 46 P CA -0.213 62.859 63.100 -0.047 0.000 0.784 46 P CB 0.806 32.400 31.700 -0.177 0.000 0.913 47 G N 2.370 111.429 108.800 0.432 0.000 2.484 47 G HA2 0.123 4.348 3.960 0.441 0.000 0.235 47 G HA3 0.123 4.348 3.960 0.441 0.000 0.235 47 G C -0.122 174.933 174.900 0.259 0.000 1.282 47 G CA -0.137 45.236 45.100 0.454 0.000 0.857 47 G HN 0.396 nan 8.290 nan 0.000 0.571 48 K N 0.627 121.149 120.400 0.203 0.000 2.382 48 K HA 0.121 4.705 4.320 0.441 0.000 0.275 48 K C 1.013 177.718 176.600 0.175 0.000 1.009 48 K CA -0.246 56.143 56.287 0.170 0.000 0.970 48 K CB 0.449 33.025 32.500 0.126 0.000 0.934 48 K HN 0.582 nan 8.250 nan 0.000 0.479 49 K N 2.780 123.266 120.400 0.144 0.000 2.368 49 K HA 0.287 4.871 4.320 0.441 0.000 0.282 49 K C 0.536 177.203 176.600 0.112 0.000 1.035 49 K CA 0.200 56.560 56.287 0.121 0.000 0.973 49 K CB 0.544 33.099 32.500 0.091 0.000 0.957 49 K HN 0.723 nan 8.250 nan 0.000 0.474 50 G N 1.800 110.667 108.800 0.111 0.000 2.176 50 G HA2 -0.272 3.953 3.960 0.441 0.000 0.232 50 G HA3 -0.272 3.953 3.960 0.441 0.000 0.232 50 G C 0.100 175.077 174.900 0.128 0.000 0.986 50 G CA 0.251 45.412 45.100 0.102 0.000 0.643 50 G HN 1.058 nan 8.290 nan 0.000 0.522 51 T N -2.370 112.288 114.554 0.173 0.000 2.952 51 T HA 0.700 5.314 4.350 0.441 0.000 0.286 51 T C -1.567 173.285 174.700 0.252 0.000 1.024 51 T CA -1.274 60.969 62.100 0.239 0.000 1.029 51 T CB 2.721 71.775 68.868 0.309 0.000 1.094 51 T HN -0.129 nan 8.240 nan 0.000 0.515 52 P HA 0.075 nan 4.420 nan 0.000 0.236 52 P C -0.004 177.321 177.300 0.042 0.000 1.172 52 P CA 0.526 63.681 63.100 0.093 0.000 0.759 52 P CB -0.140 31.561 31.700 0.002 0.000 0.843 53 W N -0.168 121.211 121.300 0.131 0.000 3.197 53 W HA 0.187 5.110 4.660 0.439 0.000 0.274 53 W C 0.766 177.432 176.519 0.244 0.000 1.297 53 W CA -0.268 57.207 57.345 0.216 0.000 1.662 53 W CB -0.530 29.007 29.460 0.128 0.000 1.106 53 W HN -0.029 nan 8.180 nan 0.000 0.663 54 E N 0.477 120.879 120.200 0.335 0.000 2.529 54 E HA 0.237 4.852 4.350 0.441 0.000 0.259 54 E C 1.461 178.165 176.600 0.172 0.000 0.966 54 E CA 1.373 57.911 56.400 0.230 0.000 0.937 54 E CB 0.255 30.051 29.700 0.160 0.000 0.923 54 E HN 0.303 nan 8.360 nan 0.000 0.468 55 G N 2.716 111.601 108.800 0.143 0.000 2.241 55 G HA2 -0.247 3.978 3.960 0.441 0.000 0.244 55 G HA3 -0.247 3.978 3.960 0.441 0.000 0.244 55 G C 0.437 175.357 174.900 0.033 0.000 0.998 55 G CA -0.085 45.063 45.100 0.080 0.000 0.621 55 G HN 0.889 nan 8.290 nan 0.000 0.519 56 G N -0.371 108.460 108.800 0.052 0.000 2.444 56 G HA2 0.647 4.872 3.960 0.441 0.000 0.268 56 G HA3 0.647 4.872 3.960 0.441 0.000 0.268 56 G C -0.688 173.943 174.900 -0.449 0.000 1.203 56 G CA -0.151 44.789 45.100 -0.266 0.000 0.835 56 G HN 1.043 nan 8.290 nan 0.000 0.543 57 L N 2.032 122.876 121.223 -0.631 0.000 2.377 57 L HA 0.601 5.206 4.340 0.441 0.000 0.270 57 L C -1.357 175.249 176.870 -0.439 0.000 0.991 57 L CA -0.902 53.720 54.840 -0.364 0.000 0.851 57 L CB 0.624 42.604 42.059 -0.132 0.000 1.218 57 L HN 0.371 nan 8.230 nan 0.000 0.420 58 F N 3.707 123.683 119.950 0.043 0.000 2.404 58 F HA 0.517 5.303 4.527 0.432 0.000 0.354 58 F C 0.467 176.337 175.800 0.116 0.000 1.122 58 F CA -0.705 57.295 58.000 -0.001 0.000 1.080 58 F CB 0.995 39.961 39.000 -0.057 0.000 1.131 58 F HN 0.242 nan 8.300 nan 0.000 0.471 59 K N 4.495 125.029 120.400 0.224 0.000 2.172 59 K HA 0.680 5.265 4.320 0.441 0.000 0.276 59 K C -1.072 175.663 176.600 0.226 0.000 1.013 59 K CA -0.674 55.726 56.287 0.189 0.000 0.913 59 K CB 1.303 33.875 32.500 0.119 0.000 1.055 59 K HN 0.386 nan 8.250 nan 0.000 0.461 60 L N 1.190 122.475 121.223 0.104 0.000 2.283 60 L HA 0.581 5.186 4.340 0.441 0.000 0.259 60 L C -0.379 176.463 176.870 -0.046 0.000 1.027 60 L CA -0.939 53.874 54.840 -0.045 0.000 0.828 60 L CB 1.236 43.131 42.059 -0.272 0.000 1.380 60 L HN 0.499 nan 8.230 nan 0.000 0.425 61 R N 0.929 121.371 120.500 -0.096 0.000 2.494 61 R HA 0.689 5.294 4.340 0.441 0.000 0.305 61 R C -1.287 174.911 176.300 -0.171 0.000 0.959 61 R CA -0.436 55.617 56.100 -0.079 0.000 0.864 61 R CB 1.229 31.499 30.300 -0.050 0.000 1.159 61 R HN 0.754 nan 8.270 nan 0.000 0.446 62 M N 6.552 126.051 119.600 -0.168 0.000 2.055 62 M HA 0.310 5.055 4.480 0.441 0.000 0.346 62 M C -1.374 174.631 176.300 -0.491 0.000 1.074 62 M CA -0.590 54.464 55.300 -0.409 0.000 1.009 62 M CB 0.826 33.136 32.600 -0.484 0.000 1.423 62 M HN 0.500 nan 8.290 nan 0.000 0.410 63 L N 5.353 126.286 121.223 -0.484 0.000 2.260 63 L HA 0.448 5.053 4.340 0.441 0.000 0.289 63 L C -0.773 175.783 176.870 -0.523 0.000 1.057 63 L CA -0.305 54.328 54.840 -0.347 0.000 0.811 63 L CB 0.279 42.212 42.059 -0.209 0.000 1.184 63 L HN 0.519 nan 8.230 nan 0.000 0.429 64 F N 2.314 122.126 119.950 -0.230 0.000 2.411 64 F HA 0.552 5.341 4.527 0.437 0.000 0.324 64 F C 0.518 176.214 175.800 -0.175 0.000 1.086 64 F CA -0.567 57.246 58.000 -0.312 0.000 1.028 64 F CB 1.072 39.778 39.000 -0.490 0.000 1.284 64 F HN 0.308 nan 8.300 nan 0.000 0.501 65 K N 0.241 120.693 120.400 0.087 0.000 2.444 65 K HA 0.191 4.776 4.320 0.441 0.000 0.252 65 K C 0.079 176.751 176.600 0.120 0.000 0.993 65 K CA -0.717 55.611 56.287 0.068 0.000 0.847 65 K CB 1.783 34.296 32.500 0.020 0.000 1.340 65 K HN 0.592 nan 8.250 nan 0.000 0.446 66 D N 0.713 121.162 120.400 0.082 0.000 2.221 66 D HA -0.203 4.702 4.640 0.441 0.000 0.204 66 D C 0.658 177.020 176.300 0.103 0.000 0.982 66 D CA 1.378 55.428 54.000 0.084 0.000 0.857 66 D CB -0.042 40.788 40.800 0.051 0.000 0.934 66 D HN 0.636 nan 8.370 nan 0.000 0.475 67 D N -0.598 119.863 120.400 0.101 0.000 2.328 67 D HA -0.085 4.820 4.640 0.441 0.000 0.221 67 D C 0.526 176.907 176.300 0.136 0.000 1.072 67 D CA -0.675 53.380 54.000 0.092 0.000 0.850 67 D CB -1.101 39.734 40.800 0.058 0.000 0.922 67 D HN 0.331 nan 8.370 nan 0.000 0.516 68 Y N 1.856 122.186 120.300 0.051 0.000 2.480 68 Y HA 0.253 5.067 4.550 0.440 0.000 0.338 68 Y C -1.794 174.162 175.900 0.092 0.000 1.220 68 Y CA -1.695 56.459 58.100 0.091 0.000 1.430 68 Y CB 1.106 39.631 38.460 0.109 0.000 1.311 68 Y HN -0.197 nan 8.280 nan 0.000 0.575 69 P HA 0.022 nan 4.420 nan 0.000 0.256 69 P C 0.749 178.106 177.300 0.094 0.000 1.384 69 P CA 0.791 63.469 63.100 -0.702 0.000 0.879 69 P CB -0.000 31.270 31.700 -0.717 0.000 1.403 70 S N -1.384 114.383 115.700 0.112 0.000 2.428 70 S HA -0.015 4.720 4.470 0.441 0.000 0.230 70 S C 1.046 175.847 174.600 0.334 0.000 1.014 70 S CA 0.334 58.659 58.200 0.208 0.000 0.957 70 S CB -0.864 62.394 63.200 0.097 0.000 0.784 70 S HN 0.243 nan 8.310 nan 0.000 0.499 71 S N 1.545 117.348 115.700 0.171 0.000 2.638 71 S HA 0.772 5.507 4.470 0.441 0.000 0.298 71 S C -3.211 171.016 174.600 -0.623 0.000 1.111 71 S CA -1.839 56.292 58.200 -0.115 0.000 1.027 71 S CB 1.431 64.592 63.200 -0.065 0.000 1.064 71 S HN 0.148 nan 8.310 nan 0.000 0.525 72 P HA 0.484 nan 4.420 nan 0.000 0.279 72 P C -2.705 174.141 177.300 -0.757 0.000 1.252 72 P CA -1.684 60.449 63.100 -1.613 0.000 0.811 72 P CB -0.601 30.412 31.700 -1.147 0.000 1.035 73 P HA 0.120 nan 4.420 nan 0.000 0.272 73 P C -0.350 176.618 177.300 -0.555 0.000 1.230 73 P CA 0.105 62.756 63.100 -0.749 0.000 0.788 73 P CB 0.281 31.377 31.700 -1.006 0.000 0.949 74 K N 2.502 122.606 120.400 -0.494 0.000 2.281 74 K HA 0.262 4.847 4.320 0.441 0.000 0.272 74 K C -1.416 174.971 176.600 -0.355 0.000 1.048 74 K CA -0.371 55.708 56.287 -0.348 0.000 0.898 74 K CB -0.042 32.304 32.500 -0.257 0.000 1.128 74 K HN 0.460 nan 8.250 nan 0.000 0.460 75 C N 5.178 124.280 119.300 -0.330 0.000 2.273 75 C HA 0.470 5.194 4.460 0.441 0.000 0.328 75 C C 0.167 174.964 174.990 -0.321 0.000 1.275 75 C CA -1.030 57.774 59.018 -0.357 0.000 1.704 75 C CB 0.007 27.509 27.740 -0.397 0.000 2.326 75 C HN 0.493 nan 8.230 nan 0.000 0.517 76 K N 2.185 122.413 120.400 -0.287 0.000 2.221 76 K HA 0.522 5.106 4.320 0.441 0.000 0.258 76 K C -0.933 175.535 176.600 -0.219 0.000 0.944 76 K CA -0.392 55.782 56.287 -0.189 0.000 0.823 76 K CB 1.709 34.155 32.500 -0.091 0.000 1.113 76 K HN 0.503 nan 8.250 nan 0.000 0.431 77 F N 1.593 121.528 119.950 -0.024 0.000 2.427 77 F HA 0.160 4.948 4.527 0.435 0.000 0.352 77 F C 0.859 176.660 175.800 0.002 0.000 1.100 77 F CA 0.017 58.007 58.000 -0.016 0.000 1.191 77 F CB 0.849 39.837 39.000 -0.020 0.000 1.128 77 F HN 0.291 nan 8.300 nan 0.000 0.533 78 E N 5.039 125.369 120.200 0.217 0.000 2.186 78 E HA 0.301 4.916 4.350 0.441 0.000 0.255 78 E C -2.356 174.324 176.600 0.133 0.000 0.881 78 E CA -1.965 54.520 56.400 0.142 0.000 0.752 78 E CB 1.508 31.265 29.700 0.095 0.000 1.176 78 E HN 0.295 nan 8.360 nan 0.000 0.421 79 P HA 0.172 nan 4.420 nan 0.000 0.275 79 P C -2.597 174.789 177.300 0.143 0.000 1.266 79 P CA -1.478 61.715 63.100 0.156 0.000 0.793 79 P CB -0.176 31.662 31.700 0.229 0.000 1.074 80 P HA 0.030 nan 4.420 nan 0.000 0.265 80 P C -0.414 176.958 177.300 0.120 0.000 1.193 80 P CA 0.677 63.884 63.100 0.178 0.000 0.765 80 P CB 0.436 32.237 31.700 0.168 0.000 0.823 81 L N 2.661 123.911 121.223 0.045 0.000 2.416 81 L HA 0.390 4.995 4.340 0.441 0.000 0.262 81 L C 0.798 177.772 176.870 0.174 0.000 1.093 81 L CA -0.957 53.874 54.840 -0.014 0.000 0.801 81 L CB 0.356 42.205 42.059 -0.349 0.000 1.191 81 L HN 0.290 nan 8.230 nan 0.000 0.459 82 F N 2.580 122.586 119.950 0.094 0.000 2.368 82 F HA 0.320 5.110 4.527 0.439 0.000 0.362 82 F C -0.235 175.720 175.800 0.258 0.000 1.137 82 F CA 0.121 58.201 58.000 0.134 0.000 1.161 82 F CB -0.160 38.876 39.000 0.059 0.000 1.265 82 F HN 0.315 nan 8.300 nan 0.000 0.530 83 H N 7.254 126.177 119.070 -0.245 0.000 3.151 83 H HA 0.199 5.021 4.556 0.443 0.000 0.333 83 H C -2.587 172.651 175.328 -0.151 0.000 1.093 83 H CA -1.344 54.653 56.048 -0.085 0.000 1.342 83 H CB 2.484 32.272 29.762 0.044 0.000 1.983 83 H HN 0.231 nan 8.280 nan 0.000 0.503 84 P HA -0.071 nan 4.420 nan 0.000 0.218 84 P C 0.209 177.442 177.300 -0.112 0.000 1.146 84 P CA 1.447 64.415 63.100 -0.221 0.000 0.813 84 P CB 0.221 31.718 31.700 -0.340 0.000 0.778 85 N N -1.378 117.415 118.700 0.156 0.000 2.279 85 N HA 0.152 5.157 4.740 0.441 0.000 0.226 85 N C -0.893 174.608 175.510 -0.015 0.000 1.126 85 N CA -0.216 52.861 53.050 0.045 0.000 0.846 85 N CB 0.476 39.024 38.487 0.101 0.000 1.050 85 N HN -0.084 nan 8.380 nan 0.000 0.502 86 V N 1.686 121.609 119.914 0.015 0.000 2.443 86 V HA 0.245 4.630 4.120 0.441 0.000 0.293 86 V C -0.427 175.667 176.094 -0.000 0.000 1.021 86 V CA -0.944 61.376 62.300 0.033 0.000 0.848 86 V CB 0.469 32.391 31.823 0.165 0.000 0.998 86 V HN 0.119 nan 8.190 nan 0.000 0.424 87 Y N 5.773 126.102 120.300 0.050 0.000 2.607 87 Y HA 0.070 4.885 4.550 0.441 0.000 0.348 87 Y C -1.046 174.891 175.900 0.061 0.000 1.261 87 Y CA -0.767 57.355 58.100 0.037 0.000 1.480 87 Y CB 0.072 38.541 38.460 0.015 0.000 1.358 87 Y HN 0.463 nan 8.280 nan 0.000 0.630 88 P HA -0.183 nan 4.420 nan 0.000 0.219 88 P C 1.363 178.754 177.300 0.152 0.000 1.146 88 P CA 2.134 65.337 63.100 0.172 0.000 0.808 88 P CB 0.038 31.824 31.700 0.144 0.000 0.779 89 S N -1.860 113.929 115.700 0.148 0.000 2.423 89 S HA 0.079 4.814 4.470 0.441 0.000 0.231 89 S C 1.811 176.479 174.600 0.112 0.000 1.014 89 S CA 1.257 59.512 58.200 0.093 0.000 0.965 89 S CB -1.139 62.077 63.200 0.026 0.000 0.785 89 S HN 0.288 nan 8.310 nan 0.000 0.495 90 G N -0.176 108.723 108.800 0.166 0.000 2.255 90 G HA2 -0.174 4.051 3.960 0.441 0.000 0.196 90 G HA3 -0.174 4.051 3.960 0.441 0.000 0.196 90 G C 0.184 175.175 174.900 0.151 0.000 0.998 90 G CA -0.086 45.127 45.100 0.188 0.000 0.656 90 G HN 0.584 nan 8.290 nan 0.000 0.490 91 T N 1.688 116.323 114.554 0.135 0.000 2.905 91 T HA 0.372 4.987 4.350 0.441 0.000 0.299 91 T C 0.672 175.439 174.700 0.111 0.000 1.024 91 T CA 0.480 62.638 62.100 0.096 0.000 1.151 91 T CB 1.621 70.579 68.868 0.149 0.000 0.987 91 T HN 0.499 nan 8.240 nan 0.000 0.535 92 V N 4.240 124.132 119.914 -0.037 0.000 2.406 92 V HA 0.164 4.549 4.120 0.441 0.000 0.272 92 V C 0.529 176.595 176.094 -0.048 0.000 1.043 92 V CA -0.823 61.437 62.300 -0.067 0.000 0.915 92 V CB 0.771 32.464 31.823 -0.216 0.000 0.988 92 V HN 1.022 nan 8.190 nan 0.000 0.466 93 C N 6.898 126.165 119.300 -0.056 0.000 2.394 93 C HA 0.740 5.465 4.460 0.441 0.000 0.362 93 C C -0.019 174.933 174.990 -0.064 0.000 1.268 93 C CA -0.342 58.638 59.018 -0.064 0.000 1.828 93 C CB -0.301 27.353 27.740 -0.143 0.000 2.442 93 C HN 0.730 nan 8.230 nan 0.000 0.549 94 L N 3.298 124.492 121.223 -0.047 0.000 2.592 94 L HA 0.303 4.908 4.340 0.441 0.000 0.258 94 L C 0.955 177.818 176.870 -0.010 0.000 0.926 94 L CA 0.263 55.081 54.840 -0.036 0.000 0.885 94 L CB 1.593 43.625 42.059 -0.045 0.000 1.380 94 L HN 0.654 nan 8.230 nan 0.000 0.415 95 S N 3.448 119.147 115.700 -0.001 0.000 2.365 95 S HA -0.212 4.523 4.470 0.441 0.000 0.225 95 S C 1.767 176.403 174.600 0.060 0.000 1.039 95 S CA 2.184 60.396 58.200 0.020 0.000 1.033 95 S CB -0.669 62.539 63.200 0.012 0.000 0.887 95 S HN 0.743 nan 8.310 nan 0.000 0.447 96 I N -0.958 119.657 120.570 0.074 0.000 2.567 96 I HA -0.031 4.404 4.170 0.441 0.000 0.257 96 I C 1.026 177.290 176.117 0.246 0.000 1.184 96 I CA 1.116 62.512 61.300 0.160 0.000 1.451 96 I CB -0.373 37.707 38.000 0.133 0.000 1.089 96 I HN 0.096 nan 8.210 nan 0.000 0.441 97 L N 1.331 122.606 121.223 0.087 0.000 2.688 97 L HA 0.319 4.924 4.340 0.441 0.000 0.234 97 L C -0.040 176.794 176.870 -0.061 0.000 1.192 97 L CA 0.556 55.376 54.840 -0.033 0.000 0.984 97 L CB -1.075 40.923 42.059 -0.102 0.000 1.232 97 L HN 0.286 nan 8.230 nan 0.000 0.465 98 E N -0.589 119.633 120.200 0.038 0.000 2.182 98 E HA 0.100 4.715 4.350 0.441 0.000 0.258 98 E C 0.620 177.280 176.600 0.100 0.000 0.879 98 E CA -0.166 56.248 56.400 0.023 0.000 0.754 98 E CB 1.529 31.243 29.700 0.024 0.000 1.162 98 E HN 0.150 nan 8.360 nan 0.000 0.419 99 E N 2.816 123.042 120.200 0.043 0.000 2.086 99 E HA -0.278 4.337 4.350 0.441 0.000 0.205 99 E C 0.417 177.110 176.600 0.155 0.000 1.027 99 E CA 2.347 58.829 56.400 0.136 0.000 0.830 99 E CB 0.179 29.901 29.700 0.037 0.000 0.751 99 E HN 0.552 nan 8.360 nan 0.000 0.456 100 D N -0.846 119.602 120.400 0.079 0.000 2.323 100 D HA 0.062 4.967 4.640 0.441 0.000 0.239 100 D C 0.614 176.945 176.300 0.051 0.000 1.129 100 D CA 0.251 54.286 54.000 0.058 0.000 0.865 100 D CB 0.374 41.193 40.800 0.032 0.000 0.913 100 D HN 0.148 nan 8.370 nan 0.000 0.517 101 K N -0.444 119.998 120.400 0.071 0.000 4.355 101 K HA 0.153 4.738 4.320 0.441 0.000 0.265 101 K C 0.190 176.827 176.600 0.062 0.000 1.289 101 K CA -0.439 55.880 56.287 0.053 0.000 1.755 101 K CB 0.299 32.824 32.500 0.042 0.000 2.770 101 K HN -0.196 nan 8.250 nan 0.000 0.626 102 D N 0.315 120.761 120.400 0.077 0.000 2.349 102 D HA -0.013 4.892 4.640 0.441 0.000 0.214 102 D C -0.440 175.917 176.300 0.094 0.000 1.063 102 D CA -0.095 53.939 54.000 0.058 0.000 0.847 102 D CB 0.116 40.940 40.800 0.040 0.000 0.933 102 D HN 0.271 nan 8.370 nan 0.000 0.513 103 W N 2.719 124.005 121.300 -0.023 0.000 2.308 103 W HA 0.124 5.047 4.660 0.437 0.000 0.324 103 W C -0.527 175.977 176.519 -0.025 0.000 1.387 103 W CA -0.100 57.232 57.345 -0.022 0.000 1.250 103 W CB 0.400 29.850 29.460 -0.017 0.000 1.257 103 W HN -0.233 nan 8.180 nan 0.000 0.554 104 R N 6.719 126.619 120.500 -0.999 0.000 2.562 104 R HA 0.222 4.826 4.340 0.441 0.000 0.298 104 R C -1.685 173.733 176.300 -1.470 0.000 0.961 104 R CA -1.762 53.773 56.100 -0.942 0.000 0.881 104 R CB 1.562 31.564 30.300 -0.497 0.000 1.159 104 R HN 0.218 nan 8.270 nan 0.000 0.450 105 P HA -0.193 nan 4.420 nan 0.000 0.218 105 P C 0.749 177.766 177.300 -0.472 0.000 1.146 105 P CA 1.196 63.950 63.100 -0.577 0.000 0.813 105 P CB 0.269 31.805 31.700 -0.272 0.000 0.778 106 A N -0.859 121.704 122.820 -0.429 0.000 2.067 106 A HA -0.013 4.572 4.320 0.441 0.000 0.217 106 A C 1.161 178.600 177.584 -0.241 0.000 1.156 106 A CA 0.085 51.964 52.037 -0.264 0.000 0.683 106 A CB -1.085 17.795 19.000 -0.199 0.000 0.808 106 A HN 0.105 nan 8.150 nan 0.000 0.455 107 I N 2.590 122.922 120.570 -0.396 0.000 2.828 107 I HA -0.046 4.389 4.170 0.441 0.000 0.292 107 I C 1.177 177.288 176.117 -0.009 0.000 1.206 107 I CA 0.289 61.453 61.300 -0.227 0.000 1.420 107 I CB 0.287 38.101 38.000 -0.311 0.000 1.368 107 I HN 0.395 nan 8.210 nan 0.000 0.556 108 T N 3.458 118.031 114.554 0.032 0.000 2.847 108 T HA 0.383 4.998 4.350 0.441 0.000 0.279 108 T C 1.277 176.036 174.700 0.097 0.000 0.984 108 T CA -0.720 61.428 62.100 0.081 0.000 0.988 108 T CB 1.613 70.526 68.868 0.074 0.000 1.040 108 T HN 0.427 nan 8.240 nan 0.000 0.528 109 I N 0.554 121.160 120.570 0.060 0.000 2.252 109 I HA -0.094 4.341 4.170 0.441 0.000 0.245 109 I C 2.842 178.962 176.117 0.006 0.000 1.102 109 I CA 1.347 62.618 61.300 -0.048 0.000 1.385 109 I CB -0.373 37.458 38.000 -0.282 0.000 1.064 109 I HN 0.837 nan 8.210 nan 0.000 0.414 110 K N 1.084 121.585 120.400 0.168 0.000 2.020 110 K HA -0.289 4.296 4.320 0.441 0.000 0.212 110 K C 2.118 178.751 176.600 0.055 0.000 1.050 110 K CA 1.891 58.315 56.287 0.228 0.000 0.929 110 K CB -0.159 32.490 32.500 0.248 0.000 0.714 110 K HN 0.336 nan 8.250 nan 0.000 0.443 111 Q N 0.392 120.221 119.800 0.049 0.000 2.077 111 Q HA -0.183 4.422 4.340 0.441 0.000 0.206 111 Q C 2.254 178.266 176.000 0.020 0.000 0.989 111 Q CA 2.116 57.932 55.803 0.022 0.000 0.853 111 Q CB -0.177 28.574 28.738 0.023 0.000 0.907 111 Q HN 0.439 nan 8.270 nan 0.000 0.418 112 I N 0.451 121.042 120.570 0.035 0.000 2.127 112 I HA -0.320 4.115 4.170 0.441 0.000 0.241 112 I C 2.233 178.341 176.117 -0.014 0.000 1.075 112 I CA 1.232 62.542 61.300 0.017 0.000 1.334 112 I CB -0.410 37.589 38.000 -0.001 0.000 1.040 112 I HN 0.250 nan 8.210 nan 0.000 0.405 113 L N 0.222 121.434 121.223 -0.018 0.000 2.131 113 L HA -0.216 4.389 4.340 0.441 0.000 0.210 113 L C 2.527 179.432 176.870 0.058 0.000 1.092 113 L CA 1.126 55.989 54.840 0.037 0.000 0.759 113 L CB -0.391 41.718 42.059 0.083 0.000 0.903 113 L HN 0.306 nan 8.230 nan 0.000 0.435 114 L N -0.854 120.342 121.223 -0.044 0.000 2.044 114 L HA -0.071 4.534 4.340 0.441 0.000 0.205 114 L C 2.688 179.571 176.870 0.021 0.000 1.075 114 L CA 1.242 56.061 54.840 -0.035 0.000 0.747 114 L CB -1.077 40.935 42.059 -0.078 0.000 0.903 114 L HN 0.291 nan 8.230 nan 0.000 0.435 115 G N 0.456 109.259 108.800 0.005 0.000 2.442 115 G HA2 -0.247 3.978 3.960 0.441 0.000 0.219 115 G HA3 -0.247 3.978 3.960 0.441 0.000 0.219 115 G C 1.559 176.451 174.900 -0.013 0.000 1.141 115 G CA 0.761 45.861 45.100 -0.000 0.000 0.763 115 G HN 0.302 nan 8.290 nan 0.000 0.554 116 I N -0.020 120.545 120.570 -0.009 0.000 2.439 116 I HA -0.143 4.292 4.170 0.441 0.000 0.251 116 I C 2.802 178.898 176.117 -0.034 0.000 1.139 116 I CA 1.054 62.334 61.300 -0.033 0.000 1.438 116 I CB -0.225 37.753 38.000 -0.036 0.000 1.085 116 I HN 0.264 nan 8.210 nan 0.000 0.427 117 Q N 1.100 120.933 119.800 0.055 0.000 2.046 117 Q HA -0.277 4.327 4.340 0.441 0.000 0.200 117 Q C 2.055 178.016 176.000 -0.064 0.000 0.975 117 Q CA 1.761 57.593 55.803 0.048 0.000 0.836 117 Q CB 0.069 28.974 28.738 0.279 0.000 0.896 117 Q HN 0.301 nan 8.270 nan 0.000 0.428 118 E N 0.298 120.487 120.200 -0.018 0.000 2.204 118 E HA -0.169 4.445 4.350 0.441 0.000 0.195 118 E C 1.732 178.285 176.600 -0.079 0.000 0.990 118 E CA 0.606 56.987 56.400 -0.032 0.000 0.821 118 E CB -0.181 29.519 29.700 0.000 0.000 0.750 118 E HN 0.335 nan 8.360 nan 0.000 0.477 119 L N -0.254 120.902 121.223 -0.112 0.000 2.291 119 L HA -0.083 4.522 4.340 0.441 0.000 0.214 119 L C 1.563 178.319 176.870 -0.190 0.000 1.120 119 L CA 1.023 55.790 54.840 -0.122 0.000 0.799 119 L CB -0.264 41.708 42.059 -0.145 0.000 0.925 119 L HN 0.170 nan 8.230 nan 0.000 0.446 120 L N -0.001 120.947 121.223 -0.459 0.000 1.970 120 L HA -0.224 4.381 4.340 0.441 0.000 0.212 120 L C 2.185 178.687 176.870 -0.613 0.000 1.071 120 L CA 1.955 56.212 54.840 -0.972 0.000 0.751 120 L CB -1.716 39.397 42.059 -1.577 0.000 0.889 120 L HN 0.467 nan 8.230 nan 0.000 0.432 121 N N -0.577 117.896 118.700 -0.379 0.000 2.280 121 N HA -0.036 4.969 4.740 0.441 0.000 0.192 121 N C -0.192 175.387 175.510 0.115 0.000 1.109 121 N CA 0.227 53.279 53.050 0.005 0.000 0.855 121 N CB 0.395 38.928 38.487 0.076 0.000 0.974 121 N HN 0.354 nan 8.380 nan 0.000 0.482 122 E N 0.873 121.107 120.200 0.056 0.000 3.303 122 E HA 0.245 4.860 4.350 0.441 0.000 0.215 122 E C -2.508 174.112 176.600 0.033 0.000 1.181 122 E CA -1.711 54.724 56.400 0.058 0.000 0.998 122 E CB 1.027 30.747 29.700 0.033 0.000 1.312 122 E HN 0.238 nan 8.360 nan 0.000 0.412 123 P HA -0.078 nan 4.420 nan 0.000 0.266 123 P C -0.255 176.960 177.300 -0.143 0.000 1.193 123 P CA -0.015 63.004 63.100 -0.135 0.000 0.770 123 P CB 0.469 31.894 31.700 -0.458 0.000 0.836 124 N N 3.141 121.771 118.700 -0.117 0.000 2.645 124 N HA 0.085 5.090 4.740 0.441 0.000 0.233 124 N C 0.703 176.109 175.510 -0.172 0.000 1.058 124 N CA -0.126 52.855 53.050 -0.115 0.000 0.942 124 N CB -0.328 38.111 38.487 -0.079 0.000 1.210 124 N HN 0.151 nan 8.380 nan 0.000 0.512 125 I N 1.817 122.282 120.570 -0.174 0.000 3.001 125 I HA -0.137 4.298 4.170 0.441 0.000 0.268 125 I C 1.530 177.588 176.117 -0.098 0.000 1.267 125 I CA 0.865 62.086 61.300 -0.131 0.000 1.472 125 I CB -0.638 37.322 38.000 -0.066 0.000 1.089 125 I HN 0.615 nan 8.210 nan 0.000 0.468 126 Q N 0.074 119.813 119.800 -0.101 0.000 2.389 126 Q HA -0.092 4.513 4.340 0.441 0.000 0.204 126 Q C 0.277 176.191 176.000 -0.142 0.000 0.944 126 Q CA 0.721 56.470 55.803 -0.089 0.000 0.908 126 Q CB 0.173 28.878 28.738 -0.055 0.000 1.002 126 Q HN 0.333 nan 8.270 nan 0.000 0.493 127 D N 0.459 120.749 120.400 -0.183 0.000 2.861 127 D HA 0.188 5.092 4.640 0.441 0.000 0.357 127 D C -2.692 173.443 176.300 -0.276 0.000 1.250 127 D CA -2.114 51.769 54.000 -0.196 0.000 0.802 127 D CB 0.713 41.435 40.800 -0.129 0.000 1.141 127 D HN -0.118 nan 8.370 nan 0.000 0.489 128 P HA 0.254 nan 4.420 nan 0.000 0.271 128 P C 0.008 177.066 177.300 -0.403 0.000 1.216 128 P CA -0.139 62.654 63.100 -0.513 0.000 0.771 128 P CB 1.845 32.885 31.700 -1.099 0.000 0.864 129 A N 3.013 125.602 122.820 -0.385 0.000 1.993 129 A HA 0.026 4.610 4.320 0.441 0.000 0.207 129 A C 0.982 178.362 177.584 -0.339 0.000 1.224 129 A CA 0.624 52.339 52.037 -0.538 0.000 0.749 129 A CB -0.337 18.094 19.000 -0.948 0.000 0.884 129 A HN 0.587 nan 8.150 nan 0.000 0.467 130 Q N -0.248 119.425 119.800 -0.212 0.000 2.314 130 Q HA 0.592 5.197 4.340 0.441 0.000 0.259 130 Q C 0.699 176.702 176.000 0.004 0.000 0.951 130 Q CA 0.054 55.816 55.803 -0.069 0.000 0.909 130 Q CB 1.587 30.291 28.738 -0.057 0.000 1.236 130 Q HN 0.285 nan 8.270 nan 0.000 0.444 131 A N 4.276 127.133 122.820 0.061 0.000 1.873 131 A HA -0.213 4.372 4.320 0.441 0.000 0.215 131 A C 1.747 179.418 177.584 0.145 0.000 1.186 131 A CA 1.736 53.847 52.037 0.125 0.000 0.616 131 A CB -0.460 18.605 19.000 0.109 0.000 0.823 131 A HN 1.013 nan 8.150 nan 0.000 0.442 132 E N -0.050 120.226 120.200 0.127 0.000 2.000 132 E HA -0.181 4.434 4.350 0.441 0.000 0.199 132 E C 2.214 178.915 176.600 0.169 0.000 1.011 132 E CA 1.321 57.828 56.400 0.178 0.000 0.836 132 E CB -0.364 29.486 29.700 0.251 0.000 0.778 132 E HN 0.453 nan 8.360 nan 0.000 0.462 133 A N 0.145 122.939 122.820 -0.044 0.000 1.927 133 A HA -0.248 4.336 4.320 0.441 0.000 0.220 133 A C 2.138 179.730 177.584 0.012 0.000 1.185 133 A CA 1.940 53.781 52.037 -0.327 0.000 0.639 133 A CB -1.101 17.372 19.000 -0.880 0.000 0.820 133 A HN 0.662 nan 8.150 nan 0.000 0.451 134 Y N 1.030 121.259 120.300 -0.118 0.000 2.089 134 Y HA -0.170 4.644 4.550 0.441 0.000 0.282 134 Y C 2.713 178.611 175.900 -0.003 0.000 1.139 134 Y CA 2.222 60.255 58.100 -0.112 0.000 1.123 134 Y CB -1.015 37.374 38.460 -0.119 0.000 0.980 134 Y HN 0.303 nan 8.280 nan 0.000 0.493 135 T N 1.685 116.187 114.554 -0.088 0.000 2.635 135 T HA -0.248 4.366 4.350 0.441 0.000 0.267 135 T C 2.077 176.731 174.700 -0.076 0.000 1.040 135 T CA 2.410 64.423 62.100 -0.145 0.000 1.156 135 T CB -0.635 68.237 68.868 0.008 0.000 0.863 135 T HN 0.378 nan 8.240 nan 0.000 0.430 136 I N -0.266 120.349 120.570 0.076 0.000 2.208 136 I HA -0.225 4.210 4.170 0.441 0.000 0.245 136 I C 2.238 178.407 176.117 0.087 0.000 1.097 136 I CA 1.662 63.050 61.300 0.148 0.000 1.363 136 I CB -0.418 37.795 38.000 0.356 0.000 1.051 136 I HN 0.285 nan 8.210 nan 0.000 0.413 137 Y N 0.494 120.710 120.300 -0.141 0.000 2.274 137 Y HA -0.284 4.530 4.550 0.440 0.000 0.290 137 Y C 2.584 178.301 175.900 -0.305 0.000 1.145 137 Y CA 1.575 59.432 58.100 -0.405 0.000 1.203 137 Y CB -0.039 37.968 38.460 -0.756 0.000 0.984 137 Y HN 0.194 nan 8.280 nan 0.000 0.533 138 C N 0.044 119.263 119.300 -0.136 0.000 2.533 138 C HA -0.023 4.702 4.460 0.441 0.000 0.272 138 C C 1.996 176.899 174.990 -0.145 0.000 1.371 138 C CA 0.970 59.879 59.018 -0.182 0.000 1.758 138 C CB -0.722 26.780 27.740 -0.396 0.000 1.972 138 C HN 0.723 nan 8.230 nan 0.000 0.522 139 Q N -0.840 118.890 119.800 -0.116 0.000 2.185 139 Q HA 0.260 4.865 4.340 0.441 0.000 0.234 139 Q C -0.088 175.880 176.000 -0.055 0.000 0.819 139 Q CA 0.219 55.977 55.803 -0.076 0.000 0.961 139 Q CB 0.257 28.961 28.738 -0.057 0.000 1.140 139 Q HN 0.315 nan 8.270 nan 0.000 0.492 140 N N 0.805 119.472 118.700 -0.055 0.000 2.976 140 N HA 0.141 5.146 4.740 0.441 0.000 0.220 140 N C -0.435 175.055 175.510 -0.034 0.000 1.428 140 N CA -0.080 52.950 53.050 -0.034 0.000 0.748 140 N CB 1.181 39.668 38.487 0.001 0.000 1.484 140 N HN 0.066 nan 8.380 nan 0.000 0.578 141 R N 0.989 121.421 120.500 -0.115 0.000 2.152 141 R HA 0.072 4.676 4.340 0.441 0.000 0.232 141 R C 1.060 177.361 176.300 0.001 0.000 1.117 141 R CA 1.555 57.556 56.100 -0.164 0.000 0.981 141 R CB -0.279 29.853 30.300 -0.279 0.000 0.870 141 R HN 0.334 nan 8.270 nan 0.000 0.451 142 V N 0.482 120.394 119.914 -0.004 0.000 2.379 142 V HA -0.133 4.252 4.120 0.441 0.000 0.245 142 V C 2.272 178.381 176.094 0.025 0.000 1.044 142 V CA 1.814 64.120 62.300 0.011 0.000 1.036 142 V CB -0.430 31.388 31.823 -0.008 0.000 0.664 142 V HN 0.353 nan 8.190 nan 0.000 0.453 143 E N -0.702 119.519 120.200 0.035 0.000 2.204 143 E HA -0.228 4.387 4.350 0.441 0.000 0.195 143 E C 1.989 178.627 176.600 0.065 0.000 0.990 143 E CA 1.291 57.707 56.400 0.027 0.000 0.821 143 E CB -0.119 29.602 29.700 0.034 0.000 0.750 143 E HN 0.773 nan 8.360 nan 0.000 0.477 144 Y N 1.492 121.808 120.300 0.026 0.000 2.184 144 Y HA -0.083 4.732 4.550 0.441 0.000 0.290 144 Y C 1.975 177.935 175.900 0.099 0.000 1.129 144 Y CA 1.789 59.971 58.100 0.137 0.000 1.144 144 Y CB 0.036 38.586 38.460 0.150 0.000 0.995 144 Y HN -0.008 nan 8.280 nan 0.000 0.513 145 E N 0.289 120.529 120.200 0.065 0.000 2.150 145 E HA -0.216 4.399 4.350 0.441 0.000 0.193 145 E C 2.086 178.609 176.600 -0.128 0.000 0.985 145 E CA 1.189 57.564 56.400 -0.042 0.000 0.814 145 E CB -0.130 29.602 29.700 0.054 0.000 0.752 145 E HN 0.420 nan 8.360 nan 0.000 0.466 146 K N 1.291 121.632 120.400 -0.099 0.000 2.057 146 K HA -0.128 4.456 4.320 0.441 0.000 0.206 146 K C 2.120 178.604 176.600 -0.194 0.000 1.050 146 K CA 1.013 57.228 56.287 -0.119 0.000 0.935 146 K CB 0.105 32.554 32.500 -0.086 0.000 0.715 146 K HN -0.036 nan 8.250 nan 0.000 0.439 147 R N 0.179 120.522 120.500 -0.262 0.000 2.115 147 R HA -0.065 4.539 4.340 0.441 0.000 0.230 147 R C 2.245 178.302 176.300 -0.405 0.000 1.111 147 R CA 1.093 56.951 56.100 -0.404 0.000 0.976 147 R CB -0.179 29.701 30.300 -0.701 0.000 0.870 147 R HN 0.078 nan 8.270 nan 0.000 0.445 148 V N 1.064 120.722 119.914 -0.426 0.000 2.358 148 V HA -0.212 4.173 4.120 0.441 0.000 0.246 148 V C 2.439 178.255 176.094 -0.463 0.000 1.047 148 V CA 1.547 63.508 62.300 -0.565 0.000 1.035 148 V CB -0.424 30.989 31.823 -0.683 0.000 0.658 148 V HN 0.263 nan 8.190 nan 0.000 0.452 149 R N 0.197 120.520 120.500 -0.295 0.000 2.073 149 R HA -0.103 4.502 4.340 0.441 0.000 0.234 149 R C 2.450 178.658 176.300 -0.153 0.000 1.134 149 R CA 1.585 57.572 56.100 -0.187 0.000 0.952 149 R CB -1.014 29.213 30.300 -0.122 0.000 0.850 149 R HN 0.525 nan 8.270 nan 0.000 0.433 150 A N 1.306 124.028 122.820 -0.163 0.000 1.849 150 A HA -0.286 4.298 4.320 0.441 0.000 0.217 150 A C 2.211 179.725 177.584 -0.117 0.000 1.202 150 A CA 1.872 53.826 52.037 -0.139 0.000 0.629 150 A CB -0.824 18.081 19.000 -0.158 0.000 0.834 150 A HN 0.424 nan 8.150 nan 0.000 0.447 151 Q N -0.787 118.947 119.800 -0.110 0.000 2.077 151 Q HA -0.220 4.385 4.340 0.441 0.000 0.206 151 Q C 2.266 178.361 176.000 0.159 0.000 0.989 151 Q CA 2.030 57.864 55.803 0.051 0.000 0.853 151 Q CB -0.391 28.389 28.738 0.070 0.000 0.907 151 Q HN 0.638 nan 8.270 nan 0.000 0.418 152 A N 1.016 123.856 122.820 0.033 0.000 1.883 152 A HA -0.217 4.368 4.320 0.441 0.000 0.217 152 A C 2.112 179.717 177.584 0.034 0.000 1.186 152 A CA 1.705 53.810 52.037 0.113 0.000 0.624 152 A CB -0.553 18.468 19.000 0.036 0.000 0.822 152 A HN 0.184 nan 8.150 nan 0.000 0.444 153 K N 0.160 120.546 120.400 -0.024 0.000 2.057 153 K HA -0.132 4.452 4.320 0.441 0.000 0.206 153 K C 2.105 178.653 176.600 -0.087 0.000 1.050 153 K CA 1.795 58.053 56.287 -0.048 0.000 0.935 153 K CB -0.357 32.108 32.500 -0.059 0.000 0.715 153 K HN 0.614 nan 8.250 nan 0.000 0.439 154 K N -0.573 119.746 120.400 -0.134 0.000 2.103 154 K HA -0.130 4.455 4.320 0.441 0.000 0.207 154 K C 1.231 177.607 176.600 -0.373 0.000 1.048 154 K CA 1.312 57.433 56.287 -0.276 0.000 0.930 154 K CB -0.140 32.130 32.500 -0.382 0.000 0.716 154 K HN -0.006 nan 8.250 nan 0.000 0.444 155 F N 1.127 121.000 119.950 -0.129 0.000 2.664 155 F HA 0.307 5.098 4.527 0.440 0.000 0.301 155 F C 0.652 176.301 175.800 -0.252 0.000 1.126 155 F CA -0.380 57.500 58.000 -0.201 0.000 1.373 155 F CB 0.125 38.947 39.000 -0.297 0.000 1.042 155 F HN 0.005 nan 8.300 nan 0.000 0.535 156 A N 0.705 123.488 122.820 -0.061 0.000 2.371 156 A HA 0.488 5.073 4.320 0.441 0.000 0.257 156 A C -1.912 175.647 177.584 -0.042 0.000 1.089 156 A CA -1.161 50.840 52.037 -0.059 0.000 0.794 156 A CB -0.244 18.732 19.000 -0.041 0.000 1.029 156 A HN 0.031 nan 8.150 nan 0.000 0.488 157 P HA 0.393 nan 4.420 nan 0.000 0.274 157 P C 0.200 177.493 177.300 -0.011 0.000 1.260 157 P CA 0.274 63.367 63.100 -0.011 0.000 0.793 157 P CB 0.322 32.022 31.700 0.001 0.000 1.048 158 S N 0.000 115.697 115.700 -0.006 0.000 2.498 158 S HA 0.000 4.735 4.470 0.441 0.000 0.327 158 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 158 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517