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 2hq6_1_A DATA FIRST_RESID 3 DATA SEQUENCE VPRGSEPPTN GKVLLKTTAG DIDIELWSKE APKACRNFIQ LcLEAYYDNT DATA SEQUENCE IFHRVVPGFI VQGGDPTGTG SGGESIYGAP FKDEFHSRLR FNRRGLVAMA DATA SEQUENCE NAGSHDNGSQ FFFTLGRADE LNNKHTIFGK VTGDTVYNML RLSEVDIDDD DATA SEQUENCE ERPHNPHKIK ScEVLFNPFD 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.102 176.094 0.013 0.000 1.182 3 V CA 0.000 62.307 62.300 0.012 0.000 1.235 3 V CB 0.000 31.831 31.823 0.013 0.000 1.184 4 P HA 0.318 nan 4.420 nan 0.000 0.269 4 P C 0.128 177.437 177.300 0.016 0.000 1.209 4 P CA -0.376 62.733 63.100 0.016 0.000 0.776 4 P CB 0.632 32.343 31.700 0.019 0.000 0.876 5 R N 1.007 121.515 120.500 0.014 0.000 2.640 5 R HA 0.262 4.601 4.340 -0.003 0.000 0.270 5 R C 1.077 177.385 176.300 0.014 0.000 1.024 5 R CA 1.242 57.350 56.100 0.013 0.000 1.085 5 R CB -0.376 29.932 30.300 0.013 0.000 0.963 5 R HN 0.868 nan 8.270 nan 0.000 0.426 6 G N 2.129 110.935 108.800 0.010 0.000 2.136 6 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.242 6 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.242 6 G C 0.053 174.958 174.900 0.007 0.000 0.989 6 G CA 0.378 45.482 45.100 0.006 0.000 0.682 6 G HN 0.649 nan 8.290 nan 0.000 0.522 7 S N 0.159 115.867 115.700 0.013 0.000 2.537 7 S HA 0.425 4.893 4.470 -0.003 0.000 0.286 7 S C 0.655 175.263 174.600 0.014 0.000 1.299 7 S CA 0.292 58.506 58.200 0.023 0.000 1.067 7 S CB 0.431 63.646 63.200 0.024 0.000 0.864 7 S HN 0.471 nan 8.310 nan 0.000 0.494 8 E N 4.151 124.377 120.200 0.044 0.000 2.250 8 E HA 0.435 4.783 4.350 -0.003 0.000 0.269 8 E C -2.212 174.438 176.600 0.082 0.000 1.018 8 E CA -1.962 54.450 56.400 0.021 0.000 0.873 8 E CB 0.462 30.242 29.700 0.132 0.000 1.134 8 E HN 0.443 nan 8.360 nan 0.000 0.403 9 P HA 0.106 nan 4.420 nan 0.000 0.272 9 P C -2.523 174.950 177.300 0.290 0.000 1.240 9 P CA -1.112 62.038 63.100 0.082 0.000 0.791 9 P CB -0.317 31.341 31.700 -0.069 0.000 0.978 10 P HA 0.061 nan 4.420 nan 0.000 0.271 10 P C -0.263 177.101 177.300 0.107 0.000 1.218 10 P CA 0.026 63.194 63.100 0.114 0.000 0.780 10 P CB 0.158 31.884 31.700 0.043 0.000 0.901 11 T N -0.872 113.632 114.554 -0.083 0.000 2.847 11 T HA 0.444 4.792 4.350 -0.003 0.000 0.279 11 T C -0.087 174.541 174.700 -0.120 0.000 0.984 11 T CA -0.613 61.330 62.100 -0.262 0.000 0.988 11 T CB 0.512 69.067 68.868 -0.521 0.000 1.040 11 T HN 0.446 nan 8.240 nan 0.000 0.528 12 N N -0.451 118.196 118.700 -0.089 0.000 2.699 12 N HA 0.492 5.230 4.740 -0.003 0.000 0.271 12 N C -0.692 174.855 175.510 0.062 0.000 1.216 12 N CA 0.570 53.619 53.050 -0.002 0.000 0.844 12 N CB 0.988 39.483 38.487 0.013 0.000 1.462 12 N HN 1.412 nan 8.380 nan 0.000 0.555 13 G N 1.869 110.792 108.800 0.204 0.000 2.627 13 G HA2 0.211 4.169 3.960 -0.003 0.000 0.680 13 G HA3 0.211 4.169 3.960 -0.003 0.000 0.680 13 G C -1.795 173.191 174.900 0.144 0.000 1.341 13 G CA -0.916 44.317 45.100 0.223 0.000 0.835 13 G HN 0.570 nan 8.290 nan 0.000 0.643 14 K N 0.640 121.150 120.400 0.183 0.000 2.535 14 K HA 0.718 5.036 4.320 -0.003 0.000 0.251 14 K C -1.222 175.465 176.600 0.145 0.000 0.942 14 K CA -0.847 55.517 56.287 0.127 0.000 0.798 14 K CB 2.492 35.054 32.500 0.105 0.000 1.267 14 K HN 0.660 nan 8.250 nan 0.000 0.434 15 V N 4.323 124.332 119.914 0.159 0.000 2.656 15 V HA 0.471 4.589 4.120 -0.003 0.000 0.307 15 V C -1.177 175.009 176.094 0.153 0.000 1.051 15 V CA -0.992 61.413 62.300 0.175 0.000 0.893 15 V CB 1.748 33.752 31.823 0.301 0.000 0.999 15 V HN 0.684 nan 8.190 nan 0.000 0.426 16 L N 5.833 127.128 121.223 0.120 0.000 2.298 16 L HA 0.602 4.941 4.340 -0.003 0.000 0.284 16 L C -0.775 176.172 176.870 0.128 0.000 1.013 16 L CA 0.070 54.976 54.840 0.110 0.000 0.824 16 L CB 1.159 43.264 42.059 0.078 0.000 1.221 16 L HN 0.527 nan 8.230 nan 0.000 0.418 17 L N 5.359 126.683 121.223 0.167 0.000 2.275 17 L HA 0.444 4.783 4.340 -0.003 0.000 0.288 17 L C 0.082 177.046 176.870 0.157 0.000 1.046 17 L CA -0.555 54.405 54.840 0.201 0.000 0.805 17 L CB 0.874 43.129 42.059 0.326 0.000 1.193 17 L HN 0.535 nan 8.230 nan 0.000 0.426 18 K N 2.958 123.444 120.400 0.143 0.000 2.266 18 K HA 0.300 4.618 4.320 -0.003 0.000 0.274 18 K C 0.029 176.717 176.600 0.147 0.000 1.090 18 K CA -0.320 56.038 56.287 0.117 0.000 0.925 18 K CB 1.160 33.715 32.500 0.091 0.000 1.225 18 K HN 0.648 nan 8.250 nan 0.000 0.458 19 T N -1.881 112.759 114.554 0.144 0.000 2.949 19 T HA 0.133 4.481 4.350 -0.003 0.000 0.287 19 T C 1.434 176.221 174.700 0.144 0.000 1.034 19 T CA -0.720 61.492 62.100 0.188 0.000 1.018 19 T CB 1.427 70.425 68.868 0.216 0.000 1.135 19 T HN 0.495 nan 8.240 nan 0.000 0.532 20 T N -1.776 112.904 114.554 0.210 0.000 3.155 20 T HA 0.164 4.512 4.350 -0.003 0.000 0.264 20 T C 1.572 176.393 174.700 0.201 0.000 1.160 20 T CA 0.469 62.716 62.100 0.246 0.000 1.075 20 T CB -0.507 68.570 68.868 0.348 0.000 0.921 20 T HN 0.857 nan 8.240 nan 0.000 0.533 21 A N 0.294 123.074 122.820 -0.067 0.000 2.387 21 A HA 0.731 5.049 4.320 -0.003 0.000 0.234 21 A C 1.219 178.747 177.584 -0.094 0.000 1.253 21 A CA 0.113 51.987 52.037 -0.271 0.000 0.894 21 A CB -0.386 18.210 19.000 -0.672 0.000 0.963 21 A HN 1.242 nan 8.150 nan 0.000 0.508 22 G N -0.510 108.281 108.800 -0.016 0.000 2.434 22 G HA2 0.060 4.018 3.960 -0.003 0.000 0.671 22 G HA3 0.060 4.018 3.960 -0.003 0.000 0.671 22 G C -1.666 173.240 174.900 0.010 0.000 1.280 22 G CA -0.507 44.598 45.100 0.008 0.000 0.975 22 G HN 0.121 nan 8.290 nan 0.000 0.510 23 D N -0.072 120.338 120.400 0.016 0.000 2.345 23 D HA 0.585 5.223 4.640 -0.003 0.000 0.247 23 D C 0.476 176.776 176.300 -0.000 0.000 1.108 23 D CA 0.494 54.509 54.000 0.025 0.000 0.894 23 D CB 1.180 41.995 40.800 0.025 0.000 1.203 23 D HN 0.535 nan 8.370 nan 0.000 0.430 24 I N 1.550 122.132 120.570 0.021 0.000 2.447 24 I HA 0.151 4.319 4.170 -0.003 0.000 0.287 24 I C -0.466 175.682 176.117 0.052 0.000 1.023 24 I CA -0.780 60.513 61.300 -0.012 0.000 1.083 24 I CB 2.019 39.977 38.000 -0.069 0.000 1.245 24 I HN 0.076 nan 8.210 nan 0.000 0.434 25 D N 7.933 128.346 120.400 0.022 0.000 2.344 25 D HA 0.505 5.143 4.640 -0.003 0.000 0.239 25 D C -0.914 175.402 176.300 0.027 0.000 1.064 25 D CA -0.240 53.781 54.000 0.035 0.000 0.829 25 D CB 1.492 42.295 40.800 0.005 0.000 1.129 25 D HN 0.337 nan 8.370 nan 0.000 0.506 26 I N 2.991 123.597 120.570 0.061 0.000 2.389 26 I HA 0.215 4.383 4.170 -0.003 0.000 0.288 26 I C 0.286 176.378 176.117 -0.041 0.000 0.999 26 I CA -0.704 60.608 61.300 0.020 0.000 1.129 26 I CB 1.768 39.827 38.000 0.099 0.000 1.288 26 I HN 0.155 nan 8.210 nan 0.000 0.444 27 E N 6.508 126.608 120.200 -0.167 0.000 2.227 27 E HA 0.511 4.859 4.350 -0.003 0.000 0.282 27 E C -1.072 175.308 176.600 -0.367 0.000 1.015 27 E CA -0.575 55.680 56.400 -0.241 0.000 0.823 27 E CB 1.734 31.247 29.700 -0.312 0.000 1.081 27 E HN 0.414 nan 8.360 nan 0.000 0.396 28 L N 2.420 123.503 121.223 -0.232 0.000 2.322 28 L HA 0.318 4.657 4.340 -0.003 0.000 0.279 28 L C -0.137 176.617 176.870 -0.192 0.000 1.036 28 L CA -0.803 53.949 54.840 -0.146 0.000 0.807 28 L CB 1.042 43.154 42.059 0.087 0.000 1.226 28 L HN 0.497 nan 8.230 nan 0.000 0.433 29 W N 2.703 124.027 121.300 0.041 0.000 1.611 29 W HA 0.114 4.772 4.660 -0.003 0.000 0.395 29 W C 1.367 177.928 176.519 0.070 0.000 0.698 29 W CA -0.356 57.002 57.345 0.021 0.000 1.845 29 W CB 0.098 29.548 29.460 -0.017 0.000 1.818 29 W HN 0.754 nan 8.180 nan 0.000 0.270 30 S N -0.458 115.358 115.700 0.194 0.000 2.447 30 S HA -0.201 4.267 4.470 -0.003 0.000 0.233 30 S C 1.781 176.475 174.600 0.155 0.000 1.006 30 S CA 0.883 59.179 58.200 0.159 0.000 0.957 30 S CB 0.067 63.203 63.200 -0.106 0.000 0.773 30 S HN 0.443 nan 8.310 nan 0.000 0.507 31 K N 1.110 121.590 120.400 0.133 0.000 2.062 31 K HA -0.051 4.267 4.320 -0.003 0.000 0.205 31 K C 1.708 178.389 176.600 0.136 0.000 1.051 31 K CA 1.492 57.849 56.287 0.115 0.000 0.941 31 K CB -0.085 32.469 32.500 0.090 0.000 0.719 31 K HN 0.313 nan 8.250 nan 0.000 0.440 32 E N -0.250 120.036 120.200 0.145 0.000 2.170 32 E HA 0.037 4.385 4.350 -0.003 0.000 0.191 32 E C 0.038 176.734 176.600 0.159 0.000 0.981 32 E CA 0.894 57.368 56.400 0.124 0.000 0.830 32 E CB 0.617 30.299 29.700 -0.029 0.000 0.775 32 E HN 0.326 nan 8.360 nan 0.000 0.470 33 A N 0.754 123.697 122.820 0.205 0.000 3.355 33 A HA 0.284 4.602 4.320 -0.003 0.000 0.290 33 A C -1.981 175.738 177.584 0.224 0.000 0.973 33 A CA -1.005 51.159 52.037 0.212 0.000 0.933 33 A CB 0.298 19.461 19.000 0.272 0.000 1.138 33 A HN -0.055 nan 8.150 nan 0.000 0.490 34 P HA -0.192 nan 4.420 nan 0.000 0.216 34 P C 1.219 178.578 177.300 0.100 0.000 1.153 34 P CA 1.303 64.567 63.100 0.272 0.000 0.848 34 P CB 0.258 32.095 31.700 0.229 0.000 0.787 35 K N -0.006 120.392 120.400 -0.004 0.000 2.057 35 K HA -0.057 4.261 4.320 -0.003 0.000 0.207 35 K C 2.387 178.836 176.600 -0.252 0.000 1.049 35 K CA 1.539 57.712 56.287 -0.190 0.000 0.931 35 K CB -0.618 31.744 32.500 -0.230 0.000 0.714 35 K HN 0.029 nan 8.250 nan 0.000 0.440 36 A N 0.993 123.826 122.820 0.021 0.000 1.898 36 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 36 A C 2.411 179.900 177.584 -0.157 0.000 1.181 36 A CA 1.377 53.424 52.037 0.017 0.000 0.620 36 A CB -0.924 18.119 19.000 0.072 0.000 0.819 36 A HN 0.403 nan 8.150 nan 0.000 0.442 37 C N -1.293 118.038 119.300 0.051 0.000 2.446 37 C HA -0.026 4.432 4.460 -0.003 0.000 0.277 37 C C 2.803 177.914 174.990 0.202 0.000 1.275 37 C CA 1.152 60.310 59.018 0.234 0.000 1.727 37 C CB -1.230 26.776 27.740 0.444 0.000 2.010 37 C HN 0.715 nan 8.230 nan 0.000 0.486 38 R N 1.337 121.767 120.500 -0.115 0.000 2.073 38 R HA -0.150 4.188 4.340 -0.003 0.000 0.234 38 R C 2.012 178.113 176.300 -0.331 0.000 1.134 38 R CA 2.113 57.894 56.100 -0.532 0.000 0.952 38 R CB -0.503 29.318 30.300 -0.798 0.000 0.850 38 R HN 0.589 nan 8.270 nan 0.000 0.433 39 N N -0.199 118.300 118.700 -0.335 0.000 2.069 39 N HA -0.231 4.507 4.740 -0.003 0.000 0.191 39 N C 1.550 176.964 175.510 -0.159 0.000 1.031 39 N CA 1.727 54.538 53.050 -0.397 0.000 0.852 39 N CB -0.353 37.864 38.487 -0.450 0.000 1.018 39 N HN 0.223 nan 8.380 nan 0.000 0.423 40 F N 0.725 120.553 119.950 -0.203 0.000 2.134 40 F HA 0.041 4.567 4.527 -0.003 0.000 0.299 40 F C 1.987 177.800 175.800 0.022 0.000 1.097 40 F CA 1.123 59.093 58.000 -0.050 0.000 1.264 40 F CB -0.322 38.589 39.000 -0.148 0.000 1.001 40 F HN 0.102 nan 8.300 nan 0.000 0.479 41 I N -0.116 120.501 120.570 0.077 0.000 2.179 41 I HA -0.330 3.838 4.170 -0.003 0.000 0.242 41 I C 2.542 178.587 176.117 -0.120 0.000 1.088 41 I CA 1.761 63.060 61.300 -0.001 0.000 1.357 41 I CB -0.538 37.544 38.000 0.136 0.000 1.051 41 I HN 0.254 nan 8.210 nan 0.000 0.409 42 Q N 0.931 120.623 119.800 -0.181 0.000 2.079 42 Q HA -0.169 4.169 4.340 -0.003 0.000 0.200 42 Q C 2.378 178.220 176.000 -0.262 0.000 0.974 42 Q CA 1.327 56.994 55.803 -0.227 0.000 0.840 42 Q CB 0.036 28.590 28.738 -0.305 0.000 0.898 42 Q HN 0.487 nan 8.270 nan 0.000 0.430 43 L N 0.011 121.024 121.223 -0.350 0.000 2.046 43 L HA -0.249 4.089 4.340 -0.003 0.000 0.208 43 L C 2.841 179.518 176.870 -0.322 0.000 1.077 43 L CA 1.040 55.595 54.840 -0.474 0.000 0.747 43 L CB -0.734 40.841 42.059 -0.808 0.000 0.896 43 L HN 0.507 nan 8.230 nan 0.000 0.432 44 c N 0.594 119.047 118.600 -0.244 0.000 2.393 44 c HA -0.210 4.358 4.570 -0.003 0.000 0.276 44 c C 2.783 176.828 174.090 -0.076 0.000 1.215 44 c CA 1.047 57.310 56.329 -0.110 0.000 1.743 44 c CB -0.846 41.541 42.510 -0.206 0.000 2.044 44 c HN 0.427 nan 8.230 nan 0.000 0.464 45 L N 0.211 121.376 121.223 -0.096 0.000 2.131 45 L HA -0.113 4.225 4.340 -0.003 0.000 0.210 45 L C 2.437 179.271 176.870 -0.061 0.000 1.092 45 L CA 1.723 56.522 54.840 -0.067 0.000 0.759 45 L CB -0.694 41.321 42.059 -0.074 0.000 0.903 45 L HN 0.478 nan 8.230 nan 0.000 0.435 46 E N -0.348 119.803 120.200 -0.083 0.000 2.494 46 E HA 0.096 4.444 4.350 -0.003 0.000 0.193 46 E C 1.171 177.760 176.600 -0.017 0.000 1.074 46 E CA 0.449 56.814 56.400 -0.059 0.000 0.867 46 E CB 0.154 29.800 29.700 -0.090 0.000 0.924 46 E HN 0.432 nan 8.360 nan 0.000 0.502 47 A N 0.000 122.814 122.820 -0.010 0.000 2.979 47 A HA -0.305 4.013 4.320 -0.003 0.000 0.260 47 A C 0.973 178.575 177.584 0.030 0.000 1.282 47 A CA 1.258 53.304 52.037 0.015 0.000 0.971 47 A CB -2.550 16.453 19.000 0.006 0.000 1.124 47 A HN 0.618 nan 8.150 nan 0.000 0.826 48 Y N -1.058 119.141 120.300 -0.169 0.000 2.373 48 Y HA -0.004 4.544 4.550 -0.003 0.000 0.293 48 Y C 1.731 177.534 175.900 -0.161 0.000 1.129 48 Y CA 2.600 60.567 58.100 -0.222 0.000 1.226 48 Y CB -0.062 38.158 38.460 -0.400 0.000 1.000 48 Y HN 0.518 nan 8.280 nan 0.000 0.549 49 Y N 0.038 120.426 120.300 0.148 0.000 2.482 49 Y HA 0.094 4.642 4.550 -0.003 0.000 0.270 49 Y C 0.384 176.304 175.900 0.033 0.000 1.152 49 Y CA -0.523 57.637 58.100 0.099 0.000 1.292 49 Y CB -0.568 37.977 38.460 0.142 0.000 1.070 49 Y HN -0.045 nan 8.280 nan 0.000 0.528 50 D N 0.637 121.124 120.400 0.146 0.000 2.455 50 D HA -0.021 4.617 4.640 -0.003 0.000 0.241 50 D C 0.714 177.043 176.300 0.049 0.000 1.138 50 D CA 0.556 54.610 54.000 0.091 0.000 0.877 50 D CB 0.184 41.017 40.800 0.055 0.000 1.187 50 D HN 0.060 nan 8.370 nan 0.000 0.451 51 N N 0.247 118.979 118.700 0.053 0.000 2.735 51 N HA -0.196 4.542 4.740 -0.003 0.000 0.248 51 N C -1.033 174.481 175.510 0.008 0.000 1.083 51 N CA 1.164 54.232 53.050 0.030 0.000 0.703 51 N CB -0.925 37.568 38.487 0.010 0.000 1.005 51 N HN 0.517 nan 8.380 nan 0.000 0.550 52 T N -1.931 112.630 114.554 0.011 0.000 2.918 52 T HA 0.696 5.044 4.350 -0.003 0.000 0.286 52 T C 0.902 175.543 174.700 -0.098 0.000 1.026 52 T CA -0.762 61.319 62.100 -0.033 0.000 1.031 52 T CB 1.770 70.639 68.868 0.002 0.000 1.046 52 T HN 0.354 nan 8.240 nan 0.000 0.479 53 I N -1.741 118.772 120.570 -0.095 0.000 2.924 53 I HA 0.703 4.871 4.170 -0.003 0.000 0.316 53 I C -1.036 174.941 176.117 -0.233 0.000 1.014 53 I CA -1.513 59.748 61.300 -0.065 0.000 1.106 53 I CB 0.937 38.962 38.000 0.043 0.000 1.311 53 I HN 0.461 nan 8.210 nan 0.000 0.502 54 F N 3.056 123.067 119.950 0.102 0.000 2.309 54 F HA 0.292 4.817 4.527 -0.003 0.000 0.366 54 F C 1.469 177.259 175.800 -0.017 0.000 1.104 54 F CA -0.421 57.592 58.000 0.022 0.000 1.179 54 F CB 0.098 39.131 39.000 0.054 0.000 1.437 54 F HN 0.510 nan 8.300 nan 0.000 0.528 55 H N 1.559 120.687 119.070 0.095 0.000 2.548 55 H HA 0.185 4.739 4.556 -0.003 0.000 0.268 55 H C 0.355 175.724 175.328 0.068 0.000 0.975 55 H CA 0.084 56.168 56.048 0.059 0.000 1.195 55 H CB 0.470 30.241 29.762 0.015 0.000 1.397 55 H HN 0.446 nan 8.280 nan 0.000 0.572 56 R N 0.929 121.205 120.500 -0.373 0.000 2.538 56 R HA 0.487 4.825 4.340 -0.003 0.000 0.292 56 R C -2.125 174.114 176.300 -0.101 0.000 1.008 56 R CA -0.565 55.419 56.100 -0.192 0.000 0.896 56 R CB 2.304 32.456 30.300 -0.248 0.000 1.187 56 R HN 0.022 nan 8.270 nan 0.000 0.440 57 V N 4.772 124.671 119.914 -0.025 0.000 2.525 57 V HA 0.393 4.511 4.120 -0.003 0.000 0.299 57 V C -0.706 175.398 176.094 0.017 0.000 1.034 57 V CA -0.790 61.508 62.300 -0.003 0.000 0.863 57 V CB 2.073 33.909 31.823 0.022 0.000 0.999 57 V HN 0.514 nan 8.190 nan 0.000 0.423 58 V N 6.680 126.614 119.914 0.034 0.000 2.304 58 V HA 0.350 4.468 4.120 -0.003 0.000 0.278 58 V C -2.405 173.748 176.094 0.098 0.000 1.018 58 V CA -2.138 60.215 62.300 0.089 0.000 0.814 58 V CB 1.647 33.594 31.823 0.207 0.000 1.021 58 V HN 0.710 nan 8.190 nan 0.000 0.440 59 P HA 0.082 nan 4.420 nan 0.000 0.259 59 P C 1.119 178.462 177.300 0.071 0.000 1.163 59 P CA 1.696 64.823 63.100 0.046 0.000 0.760 59 P CB 0.385 32.099 31.700 0.024 0.000 0.762 60 G N 1.750 110.591 108.800 0.067 0.000 2.184 60 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.264 60 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.264 60 G C 0.322 175.327 174.900 0.175 0.000 0.975 60 G CA 0.297 45.448 45.100 0.084 0.000 0.642 60 G HN 0.518 nan 8.290 nan 0.000 0.536 61 F N 0.760 120.694 119.950 -0.028 0.000 2.282 61 F HA 0.635 5.161 4.527 -0.001 0.000 0.255 61 F C 0.781 176.565 175.800 -0.026 0.000 0.959 61 F CA 0.685 58.659 58.000 -0.044 0.000 1.170 61 F CB 0.318 39.265 39.000 -0.088 0.000 1.376 61 F HN 0.437 nan 8.300 nan 0.000 0.709 62 I N -0.223 120.204 120.570 -0.239 0.000 2.913 62 I HA 0.624 4.792 4.170 -0.003 0.000 0.302 62 I C -1.889 174.164 176.117 -0.107 0.000 1.246 62 I CA -1.120 59.993 61.300 -0.313 0.000 1.010 62 I CB 2.229 39.754 38.000 -0.792 0.000 1.259 62 I HN -0.011 nan 8.210 nan 0.000 0.434 63 V N 3.875 123.793 119.914 0.007 0.000 2.540 63 V HA 0.564 4.682 4.120 -0.003 0.000 0.302 63 V C -1.021 175.128 176.094 0.091 0.000 1.035 63 V CA -0.013 62.302 62.300 0.025 0.000 0.873 63 V CB 1.834 33.660 31.823 0.004 0.000 0.992 63 V HN 1.001 nan 8.190 nan 0.000 0.428 64 Q N 4.031 123.833 119.800 0.004 0.000 2.375 64 Q HA 0.810 5.148 4.340 -0.003 0.000 0.271 64 Q C -0.397 175.499 176.000 -0.173 0.000 1.074 64 Q CA -0.006 55.752 55.803 -0.073 0.000 0.808 64 Q CB 2.336 30.973 28.738 -0.169 0.000 1.327 64 Q HN 1.047 nan 8.270 nan 0.000 0.441 65 G N -0.244 108.388 108.800 -0.280 0.000 2.871 65 G HA2 0.537 4.495 3.960 -0.003 0.000 0.282 65 G HA3 0.537 4.495 3.960 -0.003 0.000 0.282 65 G C 0.113 174.815 174.900 -0.331 0.000 1.212 65 G CA -0.139 44.725 45.100 -0.394 0.000 0.812 65 G HN 1.235 nan 8.290 nan 0.000 0.547 66 G N -0.549 108.083 108.800 -0.281 0.000 2.143 66 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.248 66 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.248 66 G C -0.042 175.090 174.900 0.386 0.000 0.991 66 G CA 0.830 46.084 45.100 0.257 0.000 0.689 66 G HN 0.897 nan 8.290 nan 0.000 0.522 67 D N 0.347 120.848 120.400 0.169 0.000 2.373 67 D HA 0.452 5.090 4.640 -0.003 0.000 0.227 67 D C -0.224 176.069 176.300 -0.012 0.000 1.091 67 D CA -2.125 51.920 54.000 0.074 0.000 0.840 67 D CB 1.522 42.255 40.800 -0.111 0.000 1.060 67 D HN 0.125 nan 8.370 nan 0.000 0.502 68 P HA -0.123 nan 4.420 nan 0.000 0.222 68 P C 1.050 178.264 177.300 -0.143 0.000 1.147 68 P CA 0.999 63.963 63.100 -0.226 0.000 0.790 68 P CB 0.040 31.434 31.700 -0.509 0.000 0.780 69 T N -5.127 109.365 114.554 -0.103 0.000 3.067 69 T HA 0.239 4.587 4.350 -0.003 0.000 0.257 69 T C 1.738 176.387 174.700 -0.084 0.000 1.105 69 T CA 0.869 62.919 62.100 -0.084 0.000 1.104 69 T CB -1.070 67.757 68.868 -0.069 0.000 0.925 69 T HN 0.214 nan 8.240 nan 0.000 0.498 70 G N 1.260 110.000 108.800 -0.100 0.000 2.189 70 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.267 70 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.267 70 G C 1.112 175.931 174.900 -0.135 0.000 0.975 70 G CA 1.338 46.383 45.100 -0.090 0.000 0.644 70 G HN 1.003 nan 8.290 nan 0.000 0.537 71 T N -2.957 111.497 114.554 -0.167 0.000 3.043 71 T HA 0.408 4.756 4.350 -0.003 0.000 0.263 71 T C 2.502 177.067 174.700 -0.225 0.000 1.094 71 T CA 1.860 63.876 62.100 -0.140 0.000 1.127 71 T CB 0.209 69.024 68.868 -0.087 0.000 0.905 71 T HN 2.188 nan 8.240 nan 0.000 0.490 72 G N 0.156 108.660 108.800 -0.494 0.000 2.213 72 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.226 72 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.226 72 G C 1.052 175.837 174.900 -0.191 0.000 0.992 72 G CA 0.353 45.116 45.100 -0.561 0.000 0.632 72 G HN 0.593 nan 8.290 nan 0.000 0.511 73 S N 0.098 115.724 115.700 -0.123 0.000 2.603 73 S HA 0.513 4.981 4.470 -0.003 0.000 0.232 73 S C 1.242 175.836 174.600 -0.011 0.000 1.016 73 S CA 0.662 58.842 58.200 -0.034 0.000 0.976 73 S CB 0.894 64.085 63.200 -0.016 0.000 0.921 73 S HN 1.109 nan 8.310 nan 0.000 0.516 74 G N 0.328 109.109 108.800 -0.032 0.000 2.568 74 G HA2 0.618 4.576 3.960 -0.003 0.000 0.293 74 G HA3 0.618 4.576 3.960 -0.003 0.000 0.293 74 G C 0.094 175.040 174.900 0.077 0.000 1.347 74 G CA -0.221 44.887 45.100 0.014 0.000 1.039 74 G HN 0.759 nan 8.290 nan 0.000 0.523 75 G N -1.345 107.531 108.800 0.127 0.000 2.895 75 G HA2 0.157 4.116 3.960 -0.003 0.000 0.686 75 G HA3 0.157 4.116 3.960 -0.003 0.000 0.686 75 G C -0.766 174.259 174.900 0.208 0.000 1.108 75 G CA -0.196 45.054 45.100 0.251 0.000 0.761 75 G HN 0.697 nan 8.290 nan 0.000 0.611 76 E N 0.029 120.355 120.200 0.209 0.000 2.393 76 E HA 0.666 5.014 4.350 -0.003 0.000 0.273 76 E C 0.547 177.135 176.600 -0.020 0.000 0.918 76 E CA -0.438 56.020 56.400 0.098 0.000 0.773 76 E CB 2.067 31.812 29.700 0.076 0.000 1.275 76 E HN 0.964 nan 8.360 nan 0.000 0.451 77 S N 0.583 116.320 115.700 0.062 0.000 2.617 77 S HA 0.153 4.621 4.470 -0.003 0.000 0.259 77 S C 1.299 175.756 174.600 -0.238 0.000 1.301 77 S CA -0.437 57.776 58.200 0.023 0.000 0.984 77 S CB 0.238 63.698 63.200 0.435 0.000 0.954 77 S HN 0.659 nan 8.310 nan 0.000 0.572 78 I N -2.269 117.985 120.570 -0.526 0.000 3.428 78 I HA 0.141 4.309 4.170 -0.003 0.000 0.286 78 I C 0.758 176.549 176.117 -0.544 0.000 1.287 78 I CA 0.483 61.413 61.300 -0.618 0.000 1.396 78 I CB -0.497 37.025 38.000 -0.796 0.000 1.062 78 I HN 0.559 nan 8.210 nan 0.000 0.471 79 Y N 2.075 122.302 120.300 -0.122 0.000 2.482 79 Y HA 0.415 4.963 4.550 -0.003 0.000 0.270 79 Y C 2.098 177.972 175.900 -0.044 0.000 1.152 79 Y CA 0.218 58.262 58.100 -0.093 0.000 1.292 79 Y CB 0.162 38.575 38.460 -0.079 0.000 1.070 79 Y HN 0.374 nan 8.280 nan 0.000 0.528 80 G N -0.311 108.530 108.800 0.068 0.000 2.195 80 G HA2 -0.040 3.918 3.960 -0.003 0.000 0.246 80 G HA3 -0.040 3.918 3.960 -0.003 0.000 0.246 80 G C 0.208 175.154 174.900 0.077 0.000 0.984 80 G CA 0.010 45.141 45.100 0.050 0.000 0.633 80 G HN 0.784 nan 8.290 nan 0.000 0.525 81 A N -0.815 122.083 122.820 0.130 0.000 2.610 81 A HA 0.829 5.148 4.320 -0.003 0.000 0.291 81 A C -3.097 174.599 177.584 0.187 0.000 1.086 81 A CA -0.724 51.386 52.037 0.121 0.000 0.677 81 A CB 0.897 19.949 19.000 0.086 0.000 1.278 81 A HN 0.148 nan 8.150 nan 0.000 0.414 82 P HA 0.445 nan 4.420 nan 0.000 0.269 82 P C -0.721 176.663 177.300 0.139 0.000 1.209 82 P CA 0.271 63.445 63.100 0.122 0.000 0.776 82 P CB 0.061 31.780 31.700 0.032 0.000 0.876 83 F N -0.011 119.972 119.950 0.055 0.000 2.557 83 F HA 0.637 5.162 4.527 -0.002 0.000 0.336 83 F C 0.542 176.329 175.800 -0.022 0.000 1.058 83 F CA -1.676 56.297 58.000 -0.044 0.000 0.988 83 F CB 0.734 39.647 39.000 -0.145 0.000 1.275 83 F HN 0.168 nan 8.300 nan 0.000 0.488 84 K N 0.397 120.845 120.400 0.081 0.000 2.276 84 K HA 0.155 4.473 4.320 -0.003 0.000 0.259 84 K C -0.884 175.753 176.600 0.061 0.000 1.001 84 K CA -0.518 55.780 56.287 0.019 0.000 0.927 84 K CB 0.361 32.741 32.500 -0.200 0.000 0.969 84 K HN 0.544 nan 8.250 nan 0.000 0.490 85 D N 1.853 122.349 120.400 0.161 0.000 2.362 85 D HA 0.078 4.716 4.640 -0.003 0.000 0.242 85 D C -0.623 175.441 176.300 -0.393 0.000 1.132 85 D CA 0.299 54.132 54.000 -0.279 0.000 0.907 85 D CB 0.910 41.317 40.800 -0.655 0.000 1.195 85 D HN 0.489 nan 8.370 nan 0.000 0.429 86 E N 0.954 120.881 120.200 -0.456 0.000 2.316 86 E HA 0.274 4.622 4.350 -0.003 0.000 0.254 86 E C -0.910 175.575 176.600 -0.192 0.000 0.902 86 E CA -0.526 55.714 56.400 -0.267 0.000 0.801 86 E CB 0.947 30.645 29.700 -0.004 0.000 1.270 86 E HN 0.163 nan 8.360 nan 0.000 0.414 87 F N 1.179 121.194 119.950 0.109 0.000 2.497 87 F HA 0.522 5.047 4.527 -0.002 0.000 0.331 87 F C 0.366 176.220 175.800 0.089 0.000 1.060 87 F CA -0.757 57.294 58.000 0.084 0.000 0.989 87 F CB 1.281 40.320 39.000 0.064 0.000 1.245 87 F HN 0.388 nan 8.300 nan 0.000 0.486 88 H N -0.514 118.644 119.070 0.147 0.000 2.954 88 H HA 0.183 4.738 4.556 -0.003 0.000 0.361 88 H C 0.310 175.617 175.328 -0.035 0.000 1.122 88 H CA -0.095 55.964 56.048 0.019 0.000 1.217 88 H CB 2.537 32.255 29.762 -0.073 0.000 1.776 88 H HN 0.597 nan 8.280 nan 0.000 0.533 89 S N 3.437 119.061 115.700 -0.126 0.000 2.474 89 S HA -0.047 4.421 4.470 -0.003 0.000 0.235 89 S C 1.302 175.930 174.600 0.047 0.000 0.997 89 S CA 0.464 58.639 58.200 -0.041 0.000 0.949 89 S CB 0.108 63.248 63.200 -0.100 0.000 0.766 89 S HN 0.528 nan 8.310 nan 0.000 0.517 90 R N 0.573 121.219 120.500 0.243 0.000 2.334 90 R HA 0.403 4.741 4.340 -0.003 0.000 0.216 90 R C -0.223 175.965 176.300 -0.187 0.000 0.905 90 R CA 0.061 56.190 56.100 0.047 0.000 1.064 90 R CB -0.252 30.079 30.300 0.052 0.000 1.046 90 R HN 0.453 nan 8.270 nan 0.000 0.508 91 L N 2.572 123.661 121.223 -0.222 0.000 2.313 91 L HA 0.400 4.738 4.340 -0.003 0.000 0.273 91 L C -0.107 176.573 176.870 -0.317 0.000 1.028 91 L CA -0.406 54.151 54.840 -0.471 0.000 0.871 91 L CB 0.765 42.455 42.059 -0.615 0.000 1.242 91 L HN -0.272 nan 8.230 nan 0.000 0.434 92 R N 2.225 122.551 120.500 -0.290 0.000 2.807 92 R HA 0.390 4.728 4.340 -0.003 0.000 0.276 92 R C -0.735 175.444 176.300 -0.202 0.000 0.979 92 R CA -0.808 55.178 56.100 -0.190 0.000 0.928 92 R CB 1.786 32.050 30.300 -0.059 0.000 1.191 92 R HN 0.244 nan 8.270 nan 0.000 0.471 93 F N 2.620 122.589 119.950 0.032 0.000 2.705 93 F HA 0.072 4.598 4.527 -0.002 0.000 0.355 93 F C 1.281 177.116 175.800 0.059 0.000 1.172 93 F CA -0.217 57.821 58.000 0.062 0.000 1.332 93 F CB -0.431 38.628 39.000 0.098 0.000 1.621 93 F HN 0.414 nan 8.300 nan 0.000 0.605 94 N N 1.032 119.816 118.700 0.141 0.000 2.203 94 N HA 0.086 4.824 4.740 -0.003 0.000 0.207 94 N C -0.061 175.508 175.510 0.098 0.000 1.130 94 N CA -0.299 52.816 53.050 0.110 0.000 0.861 94 N CB 0.305 38.829 38.487 0.062 0.000 1.005 94 N HN 0.474 nan 8.380 nan 0.000 0.507 95 R N -1.271 119.299 120.500 0.117 0.000 2.712 95 R HA 0.383 4.721 4.340 -0.003 0.000 0.272 95 R C -1.025 175.347 176.300 0.121 0.000 1.032 95 R CA -1.102 55.057 56.100 0.100 0.000 0.874 95 R CB 1.186 31.531 30.300 0.074 0.000 1.256 95 R HN 0.108 nan 8.270 nan 0.000 0.468 96 R N 0.041 120.600 120.500 0.097 0.000 2.560 96 R HA 0.564 4.902 4.340 -0.003 0.000 0.270 96 R C 0.274 176.623 176.300 0.082 0.000 1.074 96 R CA 0.256 56.414 56.100 0.097 0.000 1.140 96 R CB 0.828 31.166 30.300 0.065 0.000 1.073 96 R HN 1.019 nan 8.270 nan 0.000 0.527 97 G N 0.947 109.801 108.800 0.089 0.000 2.134 97 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.209 97 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.209 97 G C -0.241 174.718 174.900 0.099 0.000 0.993 97 G CA -0.077 45.063 45.100 0.068 0.000 0.669 97 G HN 0.410 nan 8.290 nan 0.000 0.519 98 L N -0.095 121.205 121.223 0.129 0.000 2.387 98 L HA 0.792 5.130 4.340 -0.003 0.000 0.266 98 L C 0.389 177.264 176.870 0.009 0.000 1.059 98 L CA -1.389 53.495 54.840 0.072 0.000 0.801 98 L CB 1.890 43.971 42.059 0.037 0.000 1.223 98 L HN -0.058 nan 8.230 nan 0.000 0.456 99 V N 0.925 120.698 119.914 -0.235 0.000 2.487 99 V HA 0.825 4.944 4.120 -0.003 0.000 0.298 99 V C -0.190 175.393 176.094 -0.851 0.000 1.028 99 V CA -0.457 61.485 62.300 -0.596 0.000 0.860 99 V CB 1.319 32.625 31.823 -0.863 0.000 0.991 99 V HN 0.874 nan 8.190 nan 0.000 0.427 100 A N 5.413 127.760 122.820 -0.789 0.000 2.556 100 A HA 0.933 5.251 4.320 -0.003 0.000 0.294 100 A C -0.824 176.665 177.584 -0.157 0.000 1.091 100 A CA -0.819 50.941 52.037 -0.462 0.000 0.704 100 A CB 1.891 20.624 19.000 -0.444 0.000 1.300 100 A HN 0.614 nan 8.150 nan 0.000 0.406 101 M N 1.602 121.402 119.600 0.333 0.000 2.211 101 M HA 0.449 4.927 4.480 -0.003 0.000 0.356 101 M C 0.738 177.381 176.300 0.570 0.000 1.216 101 M CA -0.314 55.237 55.300 0.418 0.000 1.134 101 M CB 0.643 33.420 32.600 0.294 0.000 1.564 101 M HN 0.899 nan 8.290 nan 0.000 0.463 102 A N 4.337 127.512 122.820 0.590 0.000 2.386 102 A HA 0.528 4.846 4.320 -0.003 0.000 0.248 102 A C 0.164 177.998 177.584 0.416 0.000 1.082 102 A CA -0.218 52.178 52.037 0.599 0.000 0.789 102 A CB 0.018 19.270 19.000 0.420 0.000 1.025 102 A HN 0.983 nan 8.150 nan 0.000 0.490 103 N N -2.135 116.790 118.700 0.374 0.000 3.046 103 N HA 0.545 5.283 4.740 -0.003 0.000 0.243 103 N C -0.805 174.787 175.510 0.136 0.000 1.452 103 N CA -0.062 53.085 53.050 0.163 0.000 0.882 103 N CB 1.098 39.599 38.487 0.024 0.000 1.425 103 N HN 0.751 nan 8.380 nan 0.000 0.517 104 A N -0.933 121.927 122.820 0.067 0.000 2.631 104 A HA 0.818 5.136 4.320 -0.003 0.000 0.294 104 A C 0.534 178.130 177.584 0.021 0.000 1.156 104 A CA 0.358 52.428 52.037 0.055 0.000 0.963 104 A CB -1.026 18.006 19.000 0.054 0.000 1.202 104 A HN 1.454 nan 8.150 nan 0.000 0.523 105 G N -1.260 107.533 108.800 -0.012 0.000 2.341 105 G HA2 0.357 4.315 3.960 -0.003 0.000 0.293 105 G HA3 0.357 4.315 3.960 -0.003 0.000 0.293 105 G C -0.633 174.220 174.900 -0.078 0.000 1.298 105 G CA -0.299 44.781 45.100 -0.034 0.000 0.868 105 G HN 0.340 nan 8.290 nan 0.000 0.540 106 S N 0.534 116.175 115.700 -0.098 0.000 2.560 106 S HA 0.419 4.887 4.470 -0.003 0.000 0.284 106 S C 0.452 174.968 174.600 -0.141 0.000 1.327 106 S CA 0.370 58.441 58.200 -0.216 0.000 1.055 106 S CB 0.012 63.061 63.200 -0.253 0.000 0.868 106 S HN 0.928 nan 8.310 nan 0.000 0.506 107 H N 0.730 119.762 119.070 -0.063 0.000 2.756 107 H HA -0.151 4.404 4.556 -0.003 0.000 0.315 107 H C -0.265 174.996 175.328 -0.113 0.000 1.210 107 H CA 0.938 56.926 56.048 -0.100 0.000 1.150 107 H CB -1.382 28.345 29.762 -0.060 0.000 1.463 107 H HN 0.648 nan 8.280 nan 0.000 0.427 108 D N 0.132 120.492 120.400 -0.066 0.000 2.837 108 D HA 0.078 4.716 4.640 -0.003 0.000 0.340 108 D C -0.265 175.954 176.300 -0.135 0.000 1.451 108 D CA -0.296 53.665 54.000 -0.065 0.000 0.798 108 D CB 0.220 41.006 40.800 -0.024 0.000 1.169 108 D HN 0.222 nan 8.370 nan 0.000 0.449 109 N N 0.143 118.624 118.700 -0.364 0.000 2.458 109 N HA 0.427 5.165 4.740 -0.003 0.000 0.270 109 N C 0.508 175.796 175.510 -0.370 0.000 1.102 109 N CA 0.180 52.879 53.050 -0.585 0.000 0.967 109 N CB 1.988 39.611 38.487 -1.441 0.000 1.078 109 N HN 0.319 nan 8.380 nan 0.000 0.471 110 G N 0.535 109.325 108.800 -0.018 0.000 3.069 110 G HA2 0.075 4.033 3.960 -0.003 0.000 0.205 110 G HA3 0.075 4.033 3.960 -0.003 0.000 0.205 110 G C 0.709 175.782 174.900 0.288 0.000 1.771 110 G CA 0.042 45.243 45.100 0.167 0.000 0.739 110 G HN 0.512 nan 8.290 nan 0.000 0.784 111 S N -1.026 114.856 115.700 0.305 0.000 2.554 111 S HA 0.250 4.718 4.470 -0.003 0.000 0.227 111 S C 0.781 175.772 174.600 0.651 0.000 1.050 111 S CA -0.095 58.374 58.200 0.448 0.000 0.927 111 S CB 0.057 63.502 63.200 0.407 0.000 0.859 111 S HN 0.405 nan 8.310 nan 0.000 0.494 112 Q N 1.307 121.390 119.800 0.472 0.000 2.364 112 Q HA 0.480 4.819 4.340 -0.003 0.000 0.267 112 Q C -0.767 175.529 176.000 0.493 0.000 0.999 112 Q CA 0.059 56.115 55.803 0.422 0.000 0.886 112 Q CB 0.465 29.387 28.738 0.307 0.000 1.243 112 Q HN 0.673 nan 8.270 nan 0.000 0.415 113 F N 0.034 120.161 119.950 0.296 0.000 2.664 113 F HA 0.794 5.319 4.527 -0.003 0.000 0.317 113 F C -1.339 174.561 175.800 0.166 0.000 1.108 113 F CA -1.606 56.524 58.000 0.218 0.000 0.957 113 F CB 1.152 40.275 39.000 0.204 0.000 1.365 113 F HN 0.425 nan 8.300 nan 0.000 0.475 114 F N -0.644 119.300 119.950 -0.011 0.000 2.626 114 F HA 0.828 5.354 4.527 -0.002 0.000 0.311 114 F C -2.212 173.437 175.800 -0.252 0.000 1.088 114 F CA -1.879 55.992 58.000 -0.214 0.000 0.949 114 F CB 1.314 40.215 39.000 -0.165 0.000 1.322 114 F HN 0.404 nan 8.300 nan 0.000 0.461 115 F N 0.606 120.689 119.950 0.222 0.000 2.422 115 F HA 0.572 5.097 4.527 -0.003 0.000 0.333 115 F C 0.588 176.482 175.800 0.156 0.000 1.095 115 F CA -0.872 57.189 58.000 0.101 0.000 1.038 115 F CB 2.064 41.072 39.000 0.013 0.000 1.156 115 F HN 0.685 nan 8.300 nan 0.000 0.483 116 T N 1.182 115.935 114.554 0.331 0.000 2.817 116 T HA 0.427 4.775 4.350 -0.003 0.000 0.293 116 T C 0.713 175.498 174.700 0.142 0.000 0.964 116 T CA -0.620 61.616 62.100 0.227 0.000 1.085 116 T CB 0.672 69.713 68.868 0.289 0.000 0.921 116 T HN 0.598 nan 8.240 nan 0.000 0.502 117 L N 2.163 123.435 121.223 0.081 0.000 2.477 117 L HA 0.397 4.736 4.340 -0.003 0.000 0.220 117 L C 1.523 178.436 176.870 0.071 0.000 1.106 117 L CA 0.127 54.999 54.840 0.053 0.000 0.851 117 L CB -0.335 41.743 42.059 0.032 0.000 0.994 117 L HN 0.948 nan 8.230 nan 0.000 0.462 118 G N -0.792 108.075 108.800 0.111 0.000 3.107 118 G HA2 0.425 4.383 3.960 -0.003 0.000 0.233 118 G HA3 0.425 4.383 3.960 -0.003 0.000 0.233 118 G C -0.797 174.196 174.900 0.155 0.000 1.168 118 G CA -0.756 44.417 45.100 0.121 0.000 0.801 118 G HN -0.165 nan 8.290 nan 0.000 0.605 119 R N -0.687 119.906 120.500 0.154 0.000 2.637 119 R HA 0.560 4.898 4.340 -0.003 0.000 0.269 119 R C -0.367 176.069 176.300 0.226 0.000 1.089 119 R CA 0.337 56.545 56.100 0.180 0.000 1.177 119 R CB 1.246 31.625 30.300 0.132 0.000 1.091 119 R HN 0.612 nan 8.270 nan 0.000 0.540 120 A N 1.390 124.354 122.820 0.240 0.000 3.214 120 A HA 0.160 4.478 4.320 -0.003 0.000 0.203 120 A C -0.281 177.367 177.584 0.107 0.000 0.960 120 A CA -0.529 51.610 52.037 0.170 0.000 1.113 120 A CB 0.127 19.126 19.000 -0.002 0.000 1.280 120 A HN 0.776 nan 8.150 nan 0.000 0.573 121 D N 1.247 121.739 120.400 0.152 0.000 2.203 121 D HA -0.240 4.398 4.640 -0.003 0.000 0.199 121 D C 2.026 178.380 176.300 0.090 0.000 0.997 121 D CA 1.720 55.807 54.000 0.146 0.000 0.863 121 D CB 0.235 41.092 40.800 0.095 0.000 0.928 121 D HN 0.750 nan 8.370 nan 0.000 0.458 122 E N 0.993 121.213 120.200 0.035 0.000 2.338 122 E HA -0.157 4.191 4.350 -0.003 0.000 0.197 122 E C 1.690 178.294 176.600 0.006 0.000 1.007 122 E CA 0.606 57.010 56.400 0.008 0.000 0.849 122 E CB -0.376 29.311 29.700 -0.022 0.000 0.774 122 E HN 0.398 nan 8.360 nan 0.000 0.506 123 L N 0.692 121.881 121.223 -0.057 0.000 2.558 123 L HA 0.105 4.443 4.340 -0.003 0.000 0.225 123 L C 0.518 177.491 176.870 0.171 0.000 1.128 123 L CA -0.335 54.458 54.840 -0.079 0.000 0.868 123 L CB -0.423 41.241 42.059 -0.658 0.000 1.006 123 L HN -0.096 nan 8.230 nan 0.000 0.454 124 N N 1.966 120.827 118.700 0.269 0.000 2.356 124 N HA -0.091 4.647 4.740 -0.003 0.000 0.252 124 N C 0.442 175.903 175.510 -0.082 0.000 1.241 124 N CA 0.638 53.834 53.050 0.243 0.000 0.861 124 N CB 0.116 38.685 38.487 0.138 0.000 1.075 124 N HN 0.216 nan 8.380 nan 0.000 0.461 125 N N 0.071 118.517 118.700 -0.423 0.000 2.828 125 N HA -0.234 4.504 4.740 -0.003 0.000 0.248 125 N C 0.140 174.999 175.510 -1.084 0.000 1.044 125 N CA 1.109 53.476 53.050 -1.139 0.000 0.851 125 N CB -0.481 37.684 38.487 -0.536 0.000 1.136 125 N HN 0.612 nan 8.380 nan 0.000 0.572 126 K N -1.100 119.038 120.400 -0.437 0.000 2.462 126 K HA 0.170 4.488 4.320 -0.003 0.000 0.201 126 K C -0.361 176.316 176.600 0.129 0.000 1.268 126 K CA 0.333 56.587 56.287 -0.055 0.000 0.933 126 K CB 0.547 33.065 32.500 0.031 0.000 1.162 126 K HN 0.247 nan 8.250 nan 0.000 0.527 127 H N 0.007 119.371 119.070 0.489 0.000 2.600 127 H HA 0.224 4.778 4.556 -0.003 0.000 0.357 127 H C -0.993 174.754 175.328 0.699 0.000 1.106 127 H CA -0.419 55.986 56.048 0.595 0.000 1.193 127 H CB 1.873 31.992 29.762 0.596 0.000 1.594 127 H HN -0.179 nan 8.280 nan 0.000 0.526 128 T N 3.970 118.868 114.554 0.574 0.000 2.817 128 T HA 0.155 4.503 4.350 -0.003 0.000 0.295 128 T C 0.627 175.556 174.700 0.382 0.000 0.958 128 T CA 0.105 62.453 62.100 0.414 0.000 1.157 128 T CB -0.210 68.813 68.868 0.257 0.000 0.898 128 T HN 0.324 nan 8.240 nan 0.000 0.536 129 I N 5.051 125.750 120.570 0.215 0.000 2.315 129 I HA 0.240 4.408 4.170 -0.003 0.000 0.291 129 I C 0.637 176.861 176.117 0.178 0.000 1.006 129 I CA -0.387 60.908 61.300 -0.008 0.000 1.265 129 I CB 0.707 38.510 38.000 -0.329 0.000 1.387 129 I HN 0.768 nan 8.210 nan 0.000 0.475 130 F N 3.762 123.765 119.950 0.087 0.000 2.767 130 F HA 0.690 5.215 4.527 -0.003 0.000 0.323 130 F C 0.552 176.448 175.800 0.159 0.000 1.091 130 F CA -0.445 57.645 58.000 0.149 0.000 1.192 130 F CB 0.156 39.182 39.000 0.044 0.000 1.056 130 F HN 0.299 nan 8.300 nan 0.000 0.571 131 G N 1.055 109.669 108.800 -0.309 0.000 2.608 131 G HA2 0.563 4.521 3.960 -0.003 0.000 0.291 131 G HA3 0.563 4.521 3.960 -0.003 0.000 0.291 131 G C -2.089 172.592 174.900 -0.365 0.000 1.425 131 G CA -1.096 43.750 45.100 -0.423 0.000 0.787 131 G HN 0.324 nan 8.290 nan 0.000 0.484 132 K N -1.075 119.044 120.400 -0.468 0.000 2.508 132 K HA 0.760 5.078 4.320 -0.003 0.000 0.260 132 K C -1.304 175.197 176.600 -0.166 0.000 0.949 132 K CA -0.917 55.224 56.287 -0.243 0.000 0.834 132 K CB 2.481 34.825 32.500 -0.260 0.000 1.365 132 K HN 0.324 nan 8.250 nan 0.000 0.437 133 V N 2.128 122.007 119.914 -0.059 0.000 2.546 133 V HA 0.158 4.276 4.120 -0.003 0.000 0.284 133 V C 0.504 176.557 176.094 -0.068 0.000 1.050 133 V CA -0.429 61.840 62.300 -0.051 0.000 0.981 133 V CB 1.254 33.036 31.823 -0.069 0.000 0.990 133 V HN 1.012 nan 8.190 nan 0.000 0.474 134 T N 2.239 116.753 114.554 -0.066 0.000 2.906 134 T HA 0.124 4.472 4.350 -0.003 0.000 0.320 134 T C 1.578 176.253 174.700 -0.043 0.000 1.088 134 T CA 0.111 62.176 62.100 -0.059 0.000 1.120 134 T CB 0.988 69.827 68.868 -0.050 0.000 1.000 134 T HN 0.894 nan 8.240 nan 0.000 0.550 135 G N 1.839 110.618 108.800 -0.033 0.000 2.469 135 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.220 135 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.220 135 G C 1.192 176.082 174.900 -0.017 0.000 1.136 135 G CA 0.964 46.052 45.100 -0.020 0.000 0.759 135 G HN 0.985 nan 8.290 nan 0.000 0.562 136 D N 0.221 120.607 120.400 -0.023 0.000 2.349 136 D HA -0.052 4.586 4.640 -0.003 0.000 0.224 136 D C 1.833 178.121 176.300 -0.020 0.000 1.029 136 D CA 1.381 55.368 54.000 -0.023 0.000 0.879 136 D CB -0.514 40.269 40.800 -0.029 0.000 0.906 136 D HN 0.407 nan 8.370 nan 0.000 0.528 137 T N -3.555 110.984 114.554 -0.026 0.000 3.040 137 T HA 0.192 4.541 4.350 -0.003 0.000 0.266 137 T C 1.755 176.420 174.700 -0.058 0.000 1.005 137 T CA -0.081 61.999 62.100 -0.034 0.000 0.906 137 T CB -0.023 68.817 68.868 -0.046 0.000 1.082 137 T HN -0.086 nan 8.240 nan 0.000 0.531 138 V N 1.061 120.949 119.914 -0.043 0.000 2.392 138 V HA -0.172 3.947 4.120 -0.003 0.000 0.249 138 V C 2.126 178.191 176.094 -0.049 0.000 1.059 138 V CA 2.044 64.304 62.300 -0.066 0.000 1.051 138 V CB -0.890 30.914 31.823 -0.031 0.000 0.658 138 V HN 0.690 nan 8.190 nan 0.000 0.455 139 Y N 1.653 121.888 120.300 -0.108 0.000 2.181 139 Y HA -0.226 4.322 4.550 -0.003 0.000 0.288 139 Y C 2.506 178.324 175.900 -0.136 0.000 1.146 139 Y CA 2.014 60.054 58.100 -0.100 0.000 1.164 139 Y CB -0.158 38.259 38.460 -0.072 0.000 0.982 139 Y HN 0.322 nan 8.280 nan 0.000 0.515 140 N N 0.277 119.025 118.700 0.081 0.000 2.166 140 N HA -0.231 4.507 4.740 -0.003 0.000 0.186 140 N C 2.003 177.345 175.510 -0.280 0.000 1.019 140 N CA 1.717 54.725 53.050 -0.071 0.000 0.856 140 N CB -0.596 37.866 38.487 -0.043 0.000 0.993 140 N HN 0.509 nan 8.380 nan 0.000 0.426 141 M N 0.498 119.895 119.600 -0.340 0.000 2.108 141 M HA -0.110 4.368 4.480 -0.003 0.000 0.261 141 M C 1.622 177.658 176.300 -0.440 0.000 1.066 141 M CA 1.386 56.353 55.300 -0.554 0.000 1.107 141 M CB -0.057 32.170 32.600 -0.621 0.000 1.356 141 M HN 0.058 nan 8.290 nan 0.000 0.406 142 L N -0.565 120.457 121.223 -0.333 0.000 2.141 142 L HA -0.161 4.177 4.340 -0.003 0.000 0.209 142 L C 2.683 179.367 176.870 -0.310 0.000 1.094 142 L CA 0.953 55.622 54.840 -0.285 0.000 0.763 142 L CB -0.726 41.175 42.059 -0.263 0.000 0.908 142 L HN 0.377 nan 8.230 nan 0.000 0.437 143 R N 0.850 121.120 120.500 -0.384 0.000 2.152 143 R HA -0.149 4.189 4.340 -0.003 0.000 0.232 143 R C 2.189 178.294 176.300 -0.326 0.000 1.117 143 R CA 1.008 56.907 56.100 -0.335 0.000 0.981 143 R CB -0.215 29.891 30.300 -0.323 0.000 0.870 143 R HN 0.365 nan 8.270 nan 0.000 0.451 144 L N 0.720 121.685 121.223 -0.430 0.000 2.189 144 L HA -0.175 4.164 4.340 -0.003 0.000 0.214 144 L C 2.297 179.129 176.870 -0.062 0.000 1.097 144 L CA 1.718 56.329 54.840 -0.381 0.000 0.764 144 L CB -0.385 41.335 42.059 -0.565 0.000 0.900 144 L HN 0.322 nan 8.230 nan 0.000 0.436 145 S N -1.971 113.670 115.700 -0.099 0.000 2.575 145 S HA -0.021 4.447 4.470 -0.003 0.000 0.215 145 S C 0.923 175.523 174.600 0.001 0.000 0.966 145 S CA -0.238 57.944 58.200 -0.030 0.000 0.911 145 S CB -0.105 63.063 63.200 -0.053 0.000 0.780 145 S HN 0.350 nan 8.310 nan 0.000 0.514 146 E N 2.059 122.262 120.200 0.006 0.000 2.148 146 E HA 0.288 4.636 4.350 -0.003 0.000 0.308 146 E C -0.628 176.010 176.600 0.063 0.000 1.278 146 E CA -0.385 56.025 56.400 0.016 0.000 1.368 146 E CB 0.212 29.904 29.700 -0.013 0.000 1.229 146 E HN 0.548 nan 8.360 nan 0.000 0.494 147 V N -0.842 119.101 119.914 0.048 0.000 3.049 147 V HA 0.376 4.495 4.120 -0.003 0.000 0.309 147 V C -0.514 175.600 176.094 0.034 0.000 1.148 147 V CA -1.447 60.879 62.300 0.044 0.000 0.990 147 V CB 2.051 33.906 31.823 0.054 0.000 1.039 147 V HN 0.149 nan 8.190 nan 0.000 0.430 148 D N 1.731 122.151 120.400 0.033 0.000 2.389 148 D HA 0.535 5.173 4.640 -0.003 0.000 0.247 148 D C -0.541 175.792 176.300 0.056 0.000 1.128 148 D CA 0.170 54.187 54.000 0.029 0.000 0.884 148 D CB 0.764 41.569 40.800 0.008 0.000 1.194 148 D HN 0.655 nan 8.370 nan 0.000 0.441 149 I N 2.977 123.573 120.570 0.044 0.000 2.509 149 I HA 0.229 4.398 4.170 -0.003 0.000 0.293 149 I C 0.129 176.277 176.117 0.052 0.000 1.020 149 I CA -1.122 60.210 61.300 0.054 0.000 1.088 149 I CB 1.767 39.791 38.000 0.040 0.000 1.267 149 I HN 0.499 nan 8.210 nan 0.000 0.430 150 D N 3.998 124.439 120.400 0.068 0.000 2.393 150 D HA -0.029 4.609 4.640 -0.003 0.000 0.246 150 D C 0.473 176.797 176.300 0.041 0.000 1.275 150 D CA -0.223 53.812 54.000 0.059 0.000 0.979 150 D CB 0.611 41.456 40.800 0.076 0.000 1.101 150 D HN 0.570 nan 8.370 nan 0.000 0.505 151 D N -1.139 119.281 120.400 0.034 0.000 2.363 151 D HA -0.079 4.559 4.640 -0.003 0.000 0.220 151 D C 0.071 176.386 176.300 0.026 0.000 0.994 151 D CA 0.285 54.300 54.000 0.024 0.000 0.890 151 D CB -0.242 40.569 40.800 0.018 0.000 0.906 151 D HN 0.339 nan 8.370 nan 0.000 0.530 152 D N 0.648 121.069 120.400 0.035 0.000 2.463 152 D HA 0.042 4.680 4.640 -0.003 0.000 0.224 152 D C 0.047 176.375 176.300 0.047 0.000 1.174 152 D CA -0.149 53.874 54.000 0.038 0.000 0.829 152 D CB 0.278 41.103 40.800 0.041 0.000 0.993 152 D HN 0.250 nan 8.370 nan 0.000 0.497 153 E N -0.049 120.176 120.200 0.042 0.000 3.286 153 E HA -0.245 4.104 4.350 -0.003 0.000 0.292 153 E C 0.487 177.117 176.600 0.050 0.000 0.928 153 E CA 0.439 56.863 56.400 0.041 0.000 0.982 153 E CB -0.974 28.747 29.700 0.035 0.000 1.500 153 E HN 0.234 nan 8.360 nan 0.000 0.441 154 R N 1.188 121.724 120.500 0.061 0.000 2.265 154 R HA 0.299 4.637 4.340 -0.003 0.000 0.319 154 R C -2.630 173.712 176.300 0.070 0.000 1.006 154 R CA -2.056 54.087 56.100 0.072 0.000 0.880 154 R CB 0.897 31.244 30.300 0.078 0.000 1.077 154 R HN -0.243 nan 8.270 nan 0.000 0.454 155 P HA -0.008 nan 4.420 nan 0.000 0.269 155 P C -0.354 176.993 177.300 0.078 0.000 1.209 155 P CA 0.129 63.273 63.100 0.074 0.000 0.776 155 P CB 0.621 32.361 31.700 0.067 0.000 0.876 156 H N 2.362 121.437 119.070 0.009 0.000 2.387 156 H HA -0.021 4.534 4.556 -0.003 0.000 0.299 156 H C 0.146 175.472 175.328 -0.003 0.000 1.090 156 H CA 1.618 57.668 56.048 0.004 0.000 1.332 156 H CB 0.208 29.970 29.762 -0.001 0.000 1.386 156 H HN 0.289 nan 8.280 nan 0.000 0.516 157 N N 1.418 120.135 118.700 0.028 0.000 2.804 157 N HA 0.188 4.926 4.740 -0.003 0.000 0.251 157 N C -2.808 172.664 175.510 -0.064 0.000 1.250 157 N CA -1.149 51.876 53.050 -0.042 0.000 0.820 157 N CB 1.476 39.954 38.487 -0.014 0.000 1.156 157 N HN 0.228 nan 8.380 nan 0.000 0.512 158 P HA -0.020 nan 4.420 nan 0.000 0.265 158 P C 0.358 177.673 177.300 0.024 0.000 1.187 158 P CA 0.492 63.618 63.100 0.044 0.000 0.766 158 P CB 0.523 32.275 31.700 0.086 0.000 0.820 159 H N 2.201 121.372 119.070 0.169 0.000 2.745 159 H HA 0.247 4.801 4.556 -0.003 0.000 0.373 159 H C 0.490 176.010 175.328 0.320 0.000 1.226 159 H CA 0.548 56.725 56.048 0.216 0.000 1.435 159 H CB 0.673 30.550 29.762 0.192 0.000 1.461 159 H HN 0.339 nan 8.280 nan 0.000 0.616 160 K N 1.162 121.831 120.400 0.448 0.000 2.477 160 K HA 0.393 4.711 4.320 -0.003 0.000 0.255 160 K C -0.467 176.332 176.600 0.332 0.000 0.952 160 K CA -0.767 55.691 56.287 0.286 0.000 0.826 160 K CB 2.271 34.867 32.500 0.161 0.000 1.331 160 K HN 0.364 nan 8.250 nan 0.000 0.437 161 I N 3.013 123.707 120.570 0.207 0.000 2.379 161 I HA 0.028 4.196 4.170 -0.003 0.000 0.290 161 I C 1.545 177.755 176.117 0.155 0.000 1.063 161 I CA 0.071 61.508 61.300 0.228 0.000 1.351 161 I CB 0.784 38.896 38.000 0.187 0.000 1.410 161 I HN 0.646 nan 8.210 nan 0.000 0.505 162 K N 4.837 125.328 120.400 0.151 0.000 2.007 162 K HA -0.048 4.270 4.320 -0.003 0.000 0.206 162 K C 0.508 177.167 176.600 0.099 0.000 1.047 162 K CA 1.121 57.473 56.287 0.109 0.000 0.937 162 K CB 0.303 32.861 32.500 0.098 0.000 0.718 162 K HN 0.763 nan 8.250 nan 0.000 0.438 163 S N -1.313 114.454 115.700 0.112 0.000 2.570 163 S HA 0.388 4.856 4.470 -0.003 0.000 0.270 163 S C -1.224 173.446 174.600 0.116 0.000 1.149 163 S CA -1.216 57.043 58.200 0.099 0.000 0.837 163 S CB 1.643 64.887 63.200 0.073 0.000 1.124 163 S HN 0.264 nan 8.310 nan 0.000 0.465 164 c N 2.172 120.834 118.600 0.103 0.000 2.455 164 c HA 0.885 5.453 4.570 -0.003 0.000 0.320 164 c C -0.870 173.252 174.090 0.053 0.000 1.226 164 c CA -0.077 56.305 56.329 0.089 0.000 1.569 164 c CB 0.306 42.873 42.510 0.095 0.000 2.200 164 c HN 1.076 nan 8.230 nan 0.000 0.491 165 E N 3.871 124.101 120.200 0.051 0.000 2.340 165 E HA 0.610 4.958 4.350 -0.003 0.000 0.273 165 E C -1.716 174.908 176.600 0.041 0.000 0.891 165 E CA -0.764 55.658 56.400 0.037 0.000 0.757 165 E CB 1.695 31.419 29.700 0.042 0.000 1.231 165 E HN 0.378 nan 8.360 nan 0.000 0.439 166 V N 4.067 123.998 119.914 0.028 0.000 2.348 166 V HA 0.090 4.209 4.120 -0.003 0.000 0.270 166 V C 1.125 177.249 176.094 0.051 0.000 1.037 166 V CA -0.302 62.021 62.300 0.039 0.000 0.872 166 V CB 0.527 32.358 31.823 0.013 0.000 1.002 166 V HN 0.751 nan 8.190 nan 0.000 0.464 167 L N 4.149 125.423 121.223 0.084 0.000 2.209 167 L HA 0.235 4.573 4.340 -0.003 0.000 0.207 167 L C 0.433 177.411 176.870 0.180 0.000 1.094 167 L CA 1.299 56.203 54.840 0.106 0.000 0.790 167 L CB 0.048 42.166 42.059 0.098 0.000 0.932 167 L HN 0.549 nan 8.230 nan 0.000 0.447 168 F N 0.555 120.510 119.950 0.009 0.000 2.607 168 F HA 0.386 4.911 4.527 -0.003 0.000 0.322 168 F C -0.600 175.200 175.800 -0.001 0.000 1.176 168 F CA -1.224 56.773 58.000 -0.006 0.000 0.977 168 F CB 0.974 39.959 39.000 -0.026 0.000 1.242 168 F HN -0.243 nan 8.300 nan 0.000 0.465 169 N N 7.885 126.165 118.700 -0.701 0.000 2.462 169 N HA 0.381 5.119 4.740 -0.003 0.000 0.242 169 N C -2.124 172.907 175.510 -0.798 0.000 1.010 169 N CA -2.440 50.313 53.050 -0.495 0.000 0.939 169 N CB 1.690 40.038 38.487 -0.232 0.000 1.127 169 N HN 0.342 nan 8.380 nan 0.000 0.509 170 P HA 0.053 nan 4.420 nan 0.000 0.245 170 P C 0.349 177.267 177.300 -0.635 0.000 1.212 170 P CA 0.499 63.237 63.100 -0.603 0.000 0.774 170 P CB 0.003 31.387 31.700 -0.527 0.000 0.999 171 F N -0.479 119.382 119.950 -0.147 0.000 2.746 171 F HA 0.177 4.702 4.527 -0.003 0.000 0.297 171 F C 1.232 176.972 175.800 -0.100 0.000 1.113 171 F CA -0.319 57.627 58.000 -0.090 0.000 1.367 171 F CB -0.621 38.336 39.000 -0.072 0.000 1.111 171 F HN -0.193 nan 8.300 nan 0.000 0.590 172 D N 0.000 120.376 120.400 -0.040 0.000 6.856 172 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 172 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 172 D CB 0.000 40.720 40.800 -0.134 0.000 0.688 172 D HN 0.000 nan 8.370 nan 0.000 0.683