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 2rfl_1_F DATA FIRST_RESID 4 DATA SEQUENCE SFPTRVYLLR HAKAAXXXXX XXDFDRGLNE AGFAEAEIIA DLAADRRYRP DATA SEQUENCE DLILSSTAAR CRQTTQAWQR AFXXGIDIVY IDEXYNARSE TYLSLIAAQT DATA SEQUENCE EVQSVXLVGH NPTXEATLEA XIGEDLLHAA LPSGFPTSGL AVLDQDXXXX DATA SEQUENCE XXXNRWRLID FLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.791 174.600 0.318 0.000 1.055 4 S CA 0.000 58.270 58.200 0.116 0.000 1.107 4 S CB 0.000 63.230 63.200 0.050 0.000 0.593 5 F N 3.991 123.948 119.950 0.011 0.000 2.399 5 F HA 0.665 5.193 4.527 0.002 0.000 0.328 5 F C -1.936 173.900 175.800 0.059 0.000 1.084 5 F CA -2.194 55.825 58.000 0.031 0.000 1.053 5 F CB 0.799 39.813 39.000 0.023 0.000 1.209 5 F HN 0.323 nan 8.300 nan 0.000 0.502 6 P HA 0.172 nan 4.420 nan 0.000 0.279 6 P C 0.358 177.691 177.300 0.056 0.000 1.239 6 P CA -0.133 63.006 63.100 0.066 0.000 0.789 6 P CB 0.595 32.328 31.700 0.055 0.000 0.933 7 T N -0.690 113.756 114.554 -0.180 0.000 3.065 7 T HA 0.158 4.510 4.350 0.003 0.000 0.252 7 T C 0.619 175.323 174.700 0.006 0.000 1.099 7 T CA 0.155 62.194 62.100 -0.103 0.000 1.063 7 T CB -0.011 68.725 68.868 -0.220 0.000 0.948 7 T HN 0.328 nan 8.240 nan 0.000 0.506 8 R N 0.643 121.111 120.500 -0.054 0.000 2.628 8 R HA 0.665 5.007 4.340 0.003 0.000 0.288 8 R C -2.130 173.992 176.300 -0.295 0.000 0.980 8 R CA -0.670 55.337 56.100 -0.155 0.000 0.891 8 R CB 1.967 32.121 30.300 -0.243 0.000 1.188 8 R HN 0.060 nan 8.270 nan 0.000 0.450 9 V N 4.904 124.541 119.914 -0.462 0.000 2.588 9 V HA 0.508 4.630 4.120 0.003 0.000 0.304 9 V C -1.248 174.428 176.094 -0.696 0.000 1.042 9 V CA -0.707 61.270 62.300 -0.537 0.000 0.877 9 V CB 1.659 33.120 31.823 -0.603 0.000 0.996 9 V HN 0.708 nan 8.190 nan 0.000 0.425 10 Y N 4.383 124.542 120.300 -0.235 0.000 2.377 10 Y HA 0.734 5.286 4.550 0.004 0.000 0.339 10 Y C -0.102 175.650 175.900 -0.246 0.000 1.011 10 Y CA -0.900 57.052 58.100 -0.246 0.000 1.093 10 Y CB 1.691 39.989 38.460 -0.269 0.000 1.201 10 Y HN 0.370 nan 8.280 nan 0.000 0.455 11 L N 5.243 126.447 121.223 -0.032 0.000 2.372 11 L HA 0.467 4.809 4.340 0.003 0.000 0.274 11 L C -1.390 175.485 176.870 0.008 0.000 0.988 11 L CA -0.819 53.983 54.840 -0.064 0.000 0.833 11 L CB 1.752 43.800 42.059 -0.019 0.000 1.236 11 L HN 0.447 nan 8.230 nan 0.000 0.410 12 L N 4.565 125.716 121.223 -0.120 0.000 2.343 12 L HA 0.502 4.843 4.340 0.003 0.000 0.278 12 L C -0.143 176.673 176.870 -0.090 0.000 0.996 12 L CA -0.220 54.576 54.840 -0.073 0.000 0.831 12 L CB 1.570 43.481 42.059 -0.247 0.000 1.232 12 L HN 0.543 nan 8.230 nan 0.000 0.413 13 R N 4.124 124.655 120.500 0.052 0.000 2.390 13 R HA 0.272 4.614 4.340 0.003 0.000 0.291 13 R C -0.091 176.144 176.300 -0.108 0.000 1.070 13 R CA -0.495 55.559 56.100 -0.076 0.000 1.014 13 R CB 0.449 30.772 30.300 0.038 0.000 1.007 13 R HN 0.836 nan 8.270 nan 0.000 0.466 14 H N 1.842 120.878 119.070 -0.057 0.000 3.058 14 H HA -0.005 4.553 4.556 0.003 0.000 0.347 14 H C -0.381 174.956 175.328 0.017 0.000 1.087 14 H CA 0.148 56.167 56.048 -0.047 0.000 1.375 14 H CB 0.181 29.891 29.762 -0.087 0.000 1.312 14 H HN 0.683 nan 8.280 nan 0.000 0.607 15 A N 2.515 125.392 122.820 0.095 0.000 2.448 15 A HA 0.072 4.393 4.320 0.003 0.000 0.239 15 A C 0.712 178.384 177.584 0.148 0.000 1.080 15 A CA -0.250 51.826 52.037 0.066 0.000 0.779 15 A CB -0.034 18.976 19.000 0.016 0.000 1.026 15 A HN 0.829 nan 8.150 nan 0.000 0.499 16 K N 0.065 120.523 120.400 0.096 0.000 2.485 16 K HA 0.321 4.643 4.320 0.003 0.000 0.277 16 K C 0.227 176.884 176.600 0.096 0.000 0.990 16 K CA 0.611 56.968 56.287 0.117 0.000 0.994 16 K CB 0.229 32.776 32.500 0.079 0.000 0.906 16 K HN 0.827 nan 8.250 nan 0.000 0.488 17 A N 2.576 125.458 122.820 0.103 0.000 2.389 17 A HA 0.762 5.084 4.320 0.003 0.000 0.293 17 A C -0.766 176.856 177.584 0.062 0.000 1.186 17 A CA -0.471 51.601 52.037 0.058 0.000 0.828 17 A CB 1.102 20.121 19.000 0.032 0.000 1.369 17 A HN 0.822 nan 8.150 nan 0.000 0.446 27 F N 1.975 121.843 119.950 -0.137 0.000 2.087 27 F HA -0.191 4.338 4.527 0.003 0.000 0.299 27 F C 1.457 177.115 175.800 -0.238 0.000 1.100 27 F CA 2.306 60.052 58.000 -0.424 0.000 1.226 27 F CB 0.174 38.860 39.000 -0.524 0.000 0.983 27 F HN 0.002 nan 8.300 nan 0.000 0.479 28 D N -0.133 120.231 120.400 -0.060 0.000 2.363 28 D HA -0.056 4.585 4.640 0.003 0.000 0.220 28 D C 0.680 176.915 176.300 -0.108 0.000 0.994 28 D CA 0.265 54.206 54.000 -0.098 0.000 0.890 28 D CB -0.372 40.434 40.800 0.010 0.000 0.906 28 D HN 0.269 nan 8.370 nan 0.000 0.530 29 R N 0.649 121.092 120.500 -0.096 0.000 2.351 29 R HA 0.371 4.712 4.340 0.003 0.000 0.318 29 R C 0.371 176.623 176.300 -0.080 0.000 1.055 29 R CA -0.101 55.966 56.100 -0.054 0.000 0.968 29 R CB 0.481 30.770 30.300 -0.018 0.000 0.974 29 R HN -0.071 nan 8.270 nan 0.000 0.439 30 G N 3.474 112.248 108.800 -0.043 0.000 2.557 30 G HA2 0.393 4.355 3.960 0.003 0.000 0.302 30 G HA3 0.393 4.355 3.960 0.003 0.000 0.302 30 G C -0.258 174.627 174.900 -0.025 0.000 1.311 30 G CA -1.141 43.932 45.100 -0.045 0.000 1.030 30 G HN 0.534 nan 8.290 nan 0.000 0.509 31 L N 1.175 122.355 121.223 -0.072 0.000 2.397 31 L HA 0.211 4.553 4.340 0.003 0.000 0.271 31 L C 0.697 177.646 176.870 0.133 0.000 1.148 31 L CA -0.993 53.798 54.840 -0.082 0.000 0.825 31 L CB 0.610 42.370 42.059 -0.499 0.000 1.117 31 L HN 0.712 nan 8.230 nan 0.000 0.456 32 N N 1.222 119.997 118.700 0.124 0.000 2.374 32 N HA 0.041 4.783 4.740 0.003 0.000 0.284 32 N C 0.383 176.033 175.510 0.233 0.000 1.280 32 N CA -0.392 52.755 53.050 0.161 0.000 0.963 32 N CB 0.388 38.935 38.487 0.100 0.000 1.141 32 N HN 0.520 nan 8.380 nan 0.000 0.565 33 E N -1.036 119.260 120.200 0.160 0.000 2.158 33 E HA 0.025 4.376 4.350 0.003 0.000 0.191 33 E C 1.757 178.435 176.600 0.130 0.000 0.982 33 E CA 0.983 57.468 56.400 0.142 0.000 0.823 33 E CB -0.235 29.506 29.700 0.068 0.000 0.766 33 E HN 0.674 nan 8.360 nan 0.000 0.468 34 A N 0.836 123.717 122.820 0.102 0.000 1.978 34 A HA -0.135 4.186 4.320 0.003 0.000 0.220 34 A C 2.251 179.894 177.584 0.098 0.000 1.170 34 A CA 1.836 53.923 52.037 0.084 0.000 0.636 34 A CB -0.791 18.248 19.000 0.066 0.000 0.810 34 A HN 0.371 nan 8.150 nan 0.000 0.448 35 G N -2.054 106.817 108.800 0.119 0.000 2.441 35 G HA2 0.084 4.046 3.960 0.003 0.000 0.212 35 G HA3 0.084 4.046 3.960 0.003 0.000 0.212 35 G C 1.317 176.248 174.900 0.053 0.000 1.164 35 G CA 0.572 45.713 45.100 0.068 0.000 0.811 35 G HN 0.364 nan 8.290 nan 0.000 0.535 36 F N 2.045 122.017 119.950 0.038 0.000 2.065 36 F HA -0.103 4.426 4.527 0.004 0.000 0.298 36 F C 3.059 178.872 175.800 0.022 0.000 1.112 36 F CA 1.694 59.714 58.000 0.032 0.000 1.212 36 F CB -0.170 38.842 39.000 0.020 0.000 0.975 36 F HN 0.230 nan 8.300 nan 0.000 0.476 37 A N -0.993 121.955 122.820 0.212 0.000 2.014 37 A HA -0.144 4.178 4.320 0.003 0.000 0.218 37 A C 2.053 179.674 177.584 0.062 0.000 1.163 37 A CA 1.535 53.637 52.037 0.109 0.000 0.652 37 A CB -0.639 18.407 19.000 0.076 0.000 0.808 37 A HN 0.450 nan 8.150 nan 0.000 0.449 38 E N -0.284 119.954 120.200 0.064 0.000 2.072 38 E HA -0.019 4.333 4.350 0.003 0.000 0.190 38 E C 2.347 178.970 176.600 0.040 0.000 0.982 38 E CA 0.721 57.147 56.400 0.043 0.000 0.803 38 E CB -0.223 29.505 29.700 0.048 0.000 0.755 38 E HN 0.592 nan 8.360 nan 0.000 0.453 39 A N 1.620 124.470 122.820 0.050 0.000 1.859 39 A HA -0.344 3.978 4.320 0.003 0.000 0.217 39 A C 2.076 179.664 177.584 0.006 0.000 1.198 39 A CA 2.143 54.221 52.037 0.068 0.000 0.629 39 A CB -0.854 18.183 19.000 0.061 0.000 0.830 39 A HN 0.392 nan 8.150 nan 0.000 0.446 40 E N -0.602 119.603 120.200 0.008 0.000 2.086 40 E HA -0.259 4.093 4.350 0.003 0.000 0.200 40 E C 1.748 178.282 176.600 -0.111 0.000 1.012 40 E CA 1.844 58.215 56.400 -0.049 0.000 0.812 40 E CB -0.325 29.380 29.700 0.008 0.000 0.743 40 E HN 0.476 nan 8.360 nan 0.000 0.453 41 I N 1.265 121.794 120.570 -0.067 0.000 2.076 41 I HA -0.309 3.862 4.170 0.003 0.000 0.237 41 I C 2.296 178.342 176.117 -0.119 0.000 1.059 41 I CA 1.116 62.368 61.300 -0.080 0.000 1.317 41 I CB -0.536 37.444 38.000 -0.034 0.000 1.037 41 I HN 0.307 nan 8.210 nan 0.000 0.398 42 I N 0.660 121.182 120.570 -0.080 0.000 2.185 42 I HA -0.351 3.821 4.170 0.003 0.000 0.246 42 I C 2.629 178.572 176.117 -0.290 0.000 1.088 42 I CA 1.898 63.156 61.300 -0.071 0.000 1.347 42 I CB -1.965 36.080 38.000 0.075 0.000 1.041 42 I HN 0.251 nan 8.210 nan 0.000 0.415 43 A N 0.635 123.120 122.820 -0.558 0.000 1.933 43 A HA -0.198 4.124 4.320 0.003 0.000 0.218 43 A C 1.979 179.160 177.584 -0.671 0.000 1.175 43 A CA 1.831 53.224 52.037 -1.072 0.000 0.628 43 A CB -0.517 17.828 19.000 -1.091 0.000 0.814 43 A HN 0.365 nan 8.150 nan 0.000 0.444 44 D N -0.088 120.057 120.400 -0.426 0.000 2.078 44 D HA -0.117 4.525 4.640 0.003 0.000 0.193 44 D C 1.803 177.934 176.300 -0.281 0.000 0.990 44 D CA 1.030 54.830 54.000 -0.333 0.000 0.827 44 D CB -0.525 40.145 40.800 -0.217 0.000 0.975 44 D HN 0.244 nan 8.370 nan 0.000 0.451 45 L N 1.101 122.203 121.223 -0.202 0.000 2.042 45 L HA -0.134 4.208 4.340 0.003 0.000 0.210 45 L C 2.382 179.181 176.870 -0.119 0.000 1.076 45 L CA 1.433 56.195 54.840 -0.130 0.000 0.749 45 L CB -1.070 40.951 42.059 -0.062 0.000 0.893 45 L HN -0.020 nan 8.230 nan 0.000 0.432 46 A N -0.985 121.778 122.820 -0.095 0.000 1.978 46 A HA -0.167 4.155 4.320 0.003 0.000 0.220 46 A C 2.373 179.960 177.584 0.005 0.000 1.170 46 A CA 1.835 53.911 52.037 0.064 0.000 0.636 46 A CB -0.789 18.267 19.000 0.093 0.000 0.810 46 A HN 0.415 nan 8.150 nan 0.000 0.448 47 A N -1.001 121.696 122.820 -0.204 0.000 2.123 47 A HA 0.016 4.338 4.320 0.003 0.000 0.214 47 A C 1.589 179.043 177.584 -0.217 0.000 1.152 47 A CA 1.232 53.062 52.037 -0.346 0.000 0.728 47 A CB -0.194 18.318 19.000 -0.814 0.000 0.814 47 A HN 0.437 nan 8.150 nan 0.000 0.464 48 D N -0.304 119.975 120.400 -0.200 0.000 2.213 48 D HA -0.008 4.634 4.640 0.003 0.000 0.205 48 D C 1.754 177.951 176.300 -0.172 0.000 0.961 48 D CA 0.743 54.645 54.000 -0.162 0.000 0.853 48 D CB -0.071 40.644 40.800 -0.142 0.000 0.967 48 D HN 0.381 nan 8.370 nan 0.000 0.496 49 R N 0.101 120.441 120.500 -0.267 0.000 2.334 49 R HA 0.136 4.478 4.340 0.003 0.000 0.216 49 R C -0.028 176.027 176.300 -0.408 0.000 0.905 49 R CA -0.286 55.547 56.100 -0.445 0.000 1.064 49 R CB 0.525 30.299 30.300 -0.877 0.000 1.046 49 R HN -0.207 nan 8.270 nan 0.000 0.508 50 R N 0.267 120.676 120.500 -0.152 0.000 3.416 50 R HA -0.187 4.155 4.340 0.003 0.000 0.263 50 R C -1.301 175.091 176.300 0.153 0.000 1.053 50 R CA 0.540 56.675 56.100 0.059 0.000 0.705 50 R CB -2.456 27.876 30.300 0.053 0.000 1.124 50 R HN 0.224 nan 8.270 nan 0.000 0.444 51 Y N 0.229 120.632 120.300 0.171 0.000 2.603 51 Y HA 0.167 4.720 4.550 0.004 0.000 0.341 51 Y C 1.366 177.130 175.900 -0.227 0.000 1.272 51 Y CA -0.612 57.531 58.100 0.072 0.000 1.891 51 Y CB 0.075 38.568 38.460 0.055 0.000 1.910 51 Y HN -0.077 nan 8.280 nan 0.000 0.432 52 R N 4.339 124.829 120.500 -0.017 0.000 2.233 52 R HA 0.280 4.622 4.340 0.003 0.000 0.334 52 R C -2.809 173.355 176.300 -0.227 0.000 1.037 52 R CA -1.676 54.201 56.100 -0.373 0.000 0.920 52 R CB 0.693 30.850 30.300 -0.238 0.000 1.137 52 R HN 0.193 nan 8.270 nan 0.000 0.492 53 P HA 0.104 nan 4.420 nan 0.000 0.275 53 P C -0.499 176.735 177.300 -0.111 0.000 1.228 53 P CA -0.253 62.798 63.100 -0.082 0.000 0.786 53 P CB 1.060 32.684 31.700 -0.126 0.000 0.927 54 D N 0.504 120.878 120.400 -0.043 0.000 2.234 54 D HA 0.024 4.665 4.640 0.003 0.000 0.205 54 D C 0.383 176.648 176.300 -0.058 0.000 0.962 54 D CA 1.283 55.259 54.000 -0.041 0.000 0.855 54 D CB 0.035 40.829 40.800 -0.009 0.000 0.951 54 D HN 0.147 nan 8.370 nan 0.000 0.500 55 L N 0.571 121.749 121.223 -0.075 0.000 2.470 55 L HA 0.394 4.736 4.340 0.003 0.000 0.268 55 L C -1.449 175.333 176.870 -0.147 0.000 0.964 55 L CA -0.552 54.229 54.840 -0.098 0.000 0.839 55 L CB 2.083 44.097 42.059 -0.075 0.000 1.276 55 L HN -0.240 nan 8.230 nan 0.000 0.403 56 I N 5.612 126.064 120.570 -0.196 0.000 2.321 56 I HA 0.378 4.550 4.170 0.003 0.000 0.291 56 I C -0.628 175.319 176.117 -0.283 0.000 0.998 56 I CA -0.396 60.744 61.300 -0.266 0.000 1.227 56 I CB 1.220 39.030 38.000 -0.317 0.000 1.368 56 I HN 0.401 nan 8.210 nan 0.000 0.466 57 L N 5.773 126.831 121.223 -0.274 0.000 2.275 57 L HA 0.497 4.839 4.340 0.003 0.000 0.288 57 L C 0.105 176.787 176.870 -0.313 0.000 1.046 57 L CA -0.169 54.506 54.840 -0.276 0.000 0.805 57 L CB 1.422 43.348 42.059 -0.222 0.000 1.193 57 L HN 0.527 nan 8.230 nan 0.000 0.426 58 S N 1.536 117.057 115.700 -0.298 0.000 2.557 58 S HA 0.355 4.827 4.470 0.003 0.000 0.291 58 S C -0.295 174.299 174.600 -0.010 0.000 1.116 58 S CA -0.518 57.557 58.200 -0.209 0.000 0.992 58 S CB 1.838 64.882 63.200 -0.261 0.000 1.028 58 S HN 0.668 nan 8.310 nan 0.000 0.484 59 S N 2.503 118.211 115.700 0.013 0.000 2.559 59 S HA 0.039 4.511 4.470 0.003 0.000 0.282 59 S C 1.436 176.180 174.600 0.240 0.000 1.336 59 S CA 0.717 59.027 58.200 0.183 0.000 1.037 59 S CB 0.328 63.676 63.200 0.246 0.000 0.853 59 S HN 0.974 nan 8.310 nan 0.000 0.523 60 T N 1.462 116.178 114.554 0.269 0.000 3.107 60 T HA 0.442 4.794 4.350 0.003 0.000 0.249 60 T C 0.725 175.299 174.700 -0.211 0.000 1.096 60 T CA 0.163 62.356 62.100 0.155 0.000 1.012 60 T CB -0.381 68.670 68.868 0.305 0.000 0.977 60 T HN 0.911 nan 8.240 nan 0.000 0.527 61 A N 0.941 123.570 122.820 -0.318 0.000 2.466 61 A HA 0.714 5.036 4.320 0.003 0.000 0.238 61 A C 1.923 179.164 177.584 -0.572 0.000 1.074 61 A CA 0.087 51.588 52.037 -0.893 0.000 0.774 61 A CB -0.222 18.560 19.000 -0.363 0.000 1.015 61 A HN 0.510 nan 8.150 nan 0.000 0.498 62 A N 1.805 124.249 122.820 -0.627 0.000 1.877 62 A HA -0.174 4.148 4.320 0.003 0.000 0.216 62 A C 2.168 179.606 177.584 -0.242 0.000 1.186 62 A CA 1.777 53.596 52.037 -0.363 0.000 0.620 62 A CB -0.541 18.283 19.000 -0.295 0.000 0.822 62 A HN 0.958 nan 8.150 nan 0.000 0.443 63 R N -0.759 119.601 120.500 -0.233 0.000 2.081 63 R HA -0.128 4.214 4.340 0.003 0.000 0.235 63 R C 2.158 178.382 176.300 -0.127 0.000 1.131 63 R CA 1.692 57.686 56.100 -0.177 0.000 0.960 63 R CB -1.296 28.897 30.300 -0.179 0.000 0.856 63 R HN 0.423 nan 8.270 nan 0.000 0.436 64 C N 1.049 120.266 119.300 -0.138 0.000 2.432 64 C HA 0.037 4.498 4.460 0.003 0.000 0.277 64 C C 2.852 177.828 174.990 -0.024 0.000 1.249 64 C CA 0.656 59.627 59.018 -0.079 0.000 1.725 64 C CB -0.879 26.799 27.740 -0.103 0.000 2.028 64 C HN 0.509 nan 8.230 nan 0.000 0.477 65 R N 0.413 120.887 120.500 -0.043 0.000 2.096 65 R HA -0.192 4.150 4.340 0.003 0.000 0.240 65 R C 2.262 178.566 176.300 0.006 0.000 1.139 65 R CA 1.702 57.802 56.100 0.000 0.000 0.952 65 R CB -0.446 29.746 30.300 -0.179 0.000 0.854 65 R HN 0.695 nan 8.270 nan 0.000 0.436 66 Q N -0.738 119.019 119.800 -0.071 0.000 2.230 66 Q HA -0.053 4.288 4.340 0.003 0.000 0.202 66 Q C 1.874 177.819 176.000 -0.093 0.000 0.963 66 Q CA 1.370 57.112 55.803 -0.102 0.000 0.866 66 Q CB 0.089 28.663 28.738 -0.273 0.000 0.931 66 Q HN 0.288 nan 8.270 nan 0.000 0.452 67 T N 0.215 114.736 114.554 -0.055 0.000 2.867 67 T HA -0.117 4.235 4.350 0.003 0.000 0.268 67 T C 1.903 176.710 174.700 0.180 0.000 1.057 67 T CA 1.534 63.661 62.100 0.045 0.000 1.136 67 T CB -0.176 68.722 68.868 0.050 0.000 0.874 67 T HN 0.270 nan 8.240 nan 0.000 0.466 68 T N 1.672 116.300 114.554 0.125 0.000 2.942 68 T HA -0.030 4.322 4.350 0.003 0.000 0.265 68 T C 2.111 176.964 174.700 0.255 0.000 1.062 68 T CA 0.845 63.033 62.100 0.146 0.000 1.139 68 T CB -0.150 68.773 68.868 0.092 0.000 0.883 68 T HN 0.428 nan 8.240 nan 0.000 0.468 69 Q N 0.598 120.520 119.800 0.204 0.000 2.181 69 Q HA -0.037 4.305 4.340 0.003 0.000 0.205 69 Q C 2.570 178.693 176.000 0.206 0.000 0.980 69 Q CA 1.370 57.287 55.803 0.191 0.000 0.862 69 Q CB -0.250 28.583 28.738 0.158 0.000 0.905 69 Q HN 0.528 nan 8.270 nan 0.000 0.429 70 A N -0.004 122.953 122.820 0.228 0.000 1.908 70 A HA -0.192 4.129 4.320 0.003 0.000 0.218 70 A C 1.422 179.068 177.584 0.102 0.000 1.181 70 A CA 1.295 53.418 52.037 0.144 0.000 0.627 70 A CB -0.882 18.181 19.000 0.106 0.000 0.818 70 A HN 0.506 nan 8.150 nan 0.000 0.445 71 W N -0.084 121.279 121.300 0.103 0.000 2.388 71 W HA -0.059 4.604 4.660 0.003 0.000 0.294 71 W C 2.516 179.191 176.519 0.260 0.000 1.212 71 W CA 1.266 58.736 57.345 0.208 0.000 1.271 71 W CB -0.587 28.950 29.460 0.128 0.000 1.126 71 W HN 0.428 nan 8.180 nan 0.000 0.535 72 Q N -0.149 119.859 119.800 0.347 0.000 2.226 72 Q HA -0.153 4.189 4.340 0.003 0.000 0.204 72 Q C 2.094 178.191 176.000 0.161 0.000 0.975 72 Q CA 1.282 57.224 55.803 0.231 0.000 0.866 72 Q CB -0.302 28.539 28.738 0.172 0.000 0.915 72 Q HN 0.326 nan 8.270 nan 0.000 0.440 73 R N -0.714 119.852 120.500 0.109 0.000 2.210 73 R HA 0.096 4.438 4.340 0.003 0.000 0.203 73 R C 1.691 177.954 176.300 -0.062 0.000 1.010 73 R CA 0.795 56.910 56.100 0.025 0.000 1.008 73 R CB 0.204 30.510 30.300 0.010 0.000 0.923 73 R HN 0.140 nan 8.270 nan 0.000 0.469 74 A N -0.399 122.346 122.820 -0.125 0.000 2.169 74 A HA 0.238 4.560 4.320 0.003 0.000 0.210 74 A C 0.282 177.515 177.584 -0.585 0.000 1.168 74 A CA 0.368 52.147 52.037 -0.430 0.000 0.813 74 A CB 0.376 18.966 19.000 -0.684 0.000 0.861 74 A HN 0.059 nan 8.150 nan 0.000 0.481 79 I N 0.865 121.449 120.570 0.023 0.000 2.347 79 I HA 0.376 4.547 4.170 0.003 0.000 0.294 79 I C -1.121 174.978 176.117 -0.031 0.000 1.090 79 I CA -0.596 60.688 61.300 -0.026 0.000 1.314 79 I CB -0.015 37.945 38.000 -0.066 0.000 1.423 79 I HN -0.184 nan 8.210 nan 0.000 0.503 80 D N 7.946 128.323 120.400 -0.039 0.000 2.658 80 D HA 0.177 4.818 4.640 0.003 0.000 0.230 80 D C 0.072 176.315 176.300 -0.095 0.000 1.118 80 D CA 0.894 54.864 54.000 -0.049 0.000 0.848 80 D CB 0.826 41.601 40.800 -0.042 0.000 1.160 80 D HN 0.503 nan 8.370 nan 0.000 0.497 81 I N 2.181 122.685 120.570 -0.109 0.000 2.497 81 I HA 0.187 4.359 4.170 0.003 0.000 0.284 81 I C -0.356 175.593 176.117 -0.280 0.000 1.060 81 I CA -1.085 60.083 61.300 -0.220 0.000 1.071 81 I CB 1.752 39.642 38.000 -0.184 0.000 1.216 81 I HN 0.090 nan 8.210 nan 0.000 0.442 82 V N 3.249 122.942 119.914 -0.368 0.000 2.680 82 V HA 0.604 4.726 4.120 0.003 0.000 0.309 82 V C -1.324 174.509 176.094 -0.436 0.000 1.052 82 V CA -0.625 61.504 62.300 -0.285 0.000 0.908 82 V CB 1.759 33.504 31.823 -0.129 0.000 1.001 82 V HN 0.491 nan 8.190 nan 0.000 0.431 83 Y N 4.188 124.482 120.300 -0.011 0.000 2.342 83 Y HA 0.744 5.296 4.550 0.003 0.000 0.334 83 Y C 0.319 176.230 175.900 0.018 0.000 1.067 83 Y CA -0.931 57.168 58.100 -0.001 0.000 1.128 83 Y CB 1.835 40.301 38.460 0.011 0.000 1.200 83 Y HN 0.561 nan 8.280 nan 0.000 0.464 84 I N 2.882 123.553 120.570 0.169 0.000 2.493 84 I HA 0.135 4.306 4.170 0.003 0.000 0.279 84 I C -0.156 176.065 176.117 0.173 0.000 1.045 84 I CA -0.365 61.007 61.300 0.120 0.000 1.106 84 I CB 1.681 39.712 38.000 0.050 0.000 1.216 84 I HN 0.699 nan 8.210 nan 0.000 0.459 85 D N 3.691 124.193 120.400 0.171 0.000 2.144 85 D HA -0.084 4.558 4.640 0.003 0.000 0.200 85 D C 1.061 177.486 176.300 0.208 0.000 0.978 85 D CA 1.331 55.451 54.000 0.200 0.000 0.833 85 D CB 0.526 41.395 40.800 0.115 0.000 0.961 85 D HN 0.531 nan 8.370 nan 0.000 0.470 89 N N 3.072 121.342 118.700 -0.716 0.000 2.629 89 N HA -0.146 4.596 4.740 0.003 0.000 0.278 89 N C -1.013 174.382 175.510 -0.191 0.000 1.102 89 N CA 1.113 53.858 53.050 -0.508 0.000 0.759 89 N CB -0.500 37.623 38.487 -0.607 0.000 0.911 89 N HN 1.030 nan 8.380 nan 0.000 0.553 90 A N 2.339 125.095 122.820 -0.107 0.000 2.366 90 A HA 0.368 4.690 4.320 0.003 0.000 0.249 90 A C 1.472 179.013 177.584 -0.072 0.000 1.084 90 A CA 0.239 52.247 52.037 -0.048 0.000 0.794 90 A CB 0.355 19.327 19.000 -0.047 0.000 1.034 90 A HN 0.755 nan 8.150 nan 0.000 0.491 91 R N 0.491 120.965 120.500 -0.044 0.000 2.275 91 R HA 0.102 4.444 4.340 0.003 0.000 0.199 91 R C 0.046 176.311 176.300 -0.058 0.000 0.989 91 R CA 0.820 56.893 56.100 -0.046 0.000 1.016 91 R CB -0.120 30.165 30.300 -0.025 0.000 0.918 91 R HN 0.381 nan 8.270 nan 0.000 0.473 92 S N 1.316 116.971 115.700 -0.074 0.000 2.537 92 S HA 0.035 4.507 4.470 0.003 0.000 0.275 92 S C 0.525 175.038 174.600 -0.145 0.000 1.272 92 S CA -0.633 57.509 58.200 -0.097 0.000 1.050 92 S CB 1.830 64.969 63.200 -0.101 0.000 0.961 92 S HN 0.352 nan 8.310 nan 0.000 0.496 93 E N 1.913 122.041 120.200 -0.121 0.000 2.085 93 E HA -0.111 4.241 4.350 0.003 0.000 0.194 93 E C 0.067 176.545 176.600 -0.203 0.000 0.994 93 E CA 1.000 57.320 56.400 -0.133 0.000 0.801 93 E CB 0.295 29.942 29.700 -0.089 0.000 0.743 93 E HN 0.562 nan 8.360 nan 0.000 0.453 94 T N -1.485 112.941 114.554 -0.212 0.000 2.901 94 T HA 0.278 4.630 4.350 0.003 0.000 0.293 94 T C -0.776 173.754 174.700 -0.284 0.000 1.084 94 T CA -0.663 61.289 62.100 -0.247 0.000 1.008 94 T CB 0.907 69.702 68.868 -0.123 0.000 1.170 94 T HN -0.008 nan 8.240 nan 0.000 0.509 95 Y N 1.000 121.255 120.300 -0.074 0.000 2.470 95 Y HA 0.280 4.832 4.550 0.004 0.000 0.284 95 Y C 1.919 177.772 175.900 -0.078 0.000 1.188 95 Y CA -0.491 57.563 58.100 -0.076 0.000 1.269 95 Y CB -0.304 38.096 38.460 -0.101 0.000 1.094 95 Y HN 0.399 nan 8.280 nan 0.000 0.518 96 L N -0.589 120.652 121.223 0.030 0.000 2.034 96 L HA -0.333 4.009 4.340 0.003 0.000 0.217 96 L C 1.997 178.886 176.870 0.031 0.000 1.077 96 L CA 2.055 56.902 54.840 0.010 0.000 0.769 96 L CB -1.039 41.024 42.059 0.007 0.000 0.890 96 L HN 0.215 nan 8.230 nan 0.000 0.435 97 S N -0.649 115.075 115.700 0.040 0.000 2.461 97 S HA -0.028 4.444 4.470 0.003 0.000 0.228 97 S C 1.979 176.601 174.600 0.038 0.000 1.005 97 S CA 0.342 58.566 58.200 0.040 0.000 0.942 97 S CB 0.025 63.245 63.200 0.033 0.000 0.776 97 S HN 0.330 nan 8.310 nan 0.000 0.514 98 L N 0.569 121.818 121.223 0.044 0.000 2.079 98 L HA -0.143 4.199 4.340 0.003 0.000 0.210 98 L C 2.019 178.886 176.870 -0.006 0.000 1.081 98 L CA 1.106 55.956 54.840 0.017 0.000 0.752 98 L CB -0.431 41.633 42.059 0.008 0.000 0.896 98 L HN 0.303 nan 8.230 nan 0.000 0.433 99 I N -0.499 120.066 120.570 -0.009 0.000 2.162 99 I HA -0.215 3.957 4.170 0.003 0.000 0.238 99 I C 2.672 178.809 176.117 0.032 0.000 1.076 99 I CA 1.396 62.682 61.300 -0.024 0.000 1.353 99 I CB -0.424 37.535 38.000 -0.068 0.000 1.063 99 I HN 0.109 nan 8.210 nan 0.000 0.408 100 A N 0.299 123.156 122.820 0.060 0.000 1.972 100 A HA -0.106 4.216 4.320 0.003 0.000 0.219 100 A C 2.363 179.992 177.584 0.075 0.000 1.169 100 A CA 1.650 53.745 52.037 0.097 0.000 0.635 100 A CB -0.947 18.113 19.000 0.100 0.000 0.810 100 A HN 0.433 nan 8.150 nan 0.000 0.446 101 A N -1.181 121.670 122.820 0.051 0.000 2.168 101 A HA 0.026 4.347 4.320 0.003 0.000 0.215 101 A C 0.952 178.561 177.584 0.043 0.000 1.152 101 A CA 0.538 52.600 52.037 0.042 0.000 0.716 101 A CB -0.094 18.924 19.000 0.030 0.000 0.794 101 A HN 0.406 nan 8.150 nan 0.000 0.465 102 Q N 0.621 120.451 119.800 0.050 0.000 2.810 102 Q HA 0.129 4.471 4.340 0.003 0.000 0.236 102 Q C 0.895 176.951 176.000 0.094 0.000 1.278 102 Q CA 0.647 56.482 55.803 0.053 0.000 1.065 102 Q CB -0.287 28.470 28.738 0.032 0.000 1.364 102 Q HN 0.568 nan 8.270 nan 0.000 0.570 103 T N -2.369 112.236 114.554 0.085 0.000 3.148 103 T HA -0.031 4.321 4.350 0.003 0.000 0.253 103 T C 0.897 175.661 174.700 0.108 0.000 1.134 103 T CA 0.506 62.666 62.100 0.100 0.000 1.051 103 T CB 0.293 69.192 68.868 0.051 0.000 0.959 103 T HN 0.332 nan 8.240 nan 0.000 0.525 104 E N 0.452 120.725 120.200 0.122 0.000 2.485 104 E HA 0.195 4.547 4.350 0.003 0.000 0.213 104 E C 0.260 177.040 176.600 0.299 0.000 0.923 104 E CA -0.099 56.372 56.400 0.118 0.000 1.054 104 E CB -0.282 29.447 29.700 0.047 0.000 1.077 104 E HN 0.392 nan 8.360 nan 0.000 0.509 105 V N 3.412 123.473 119.914 0.245 0.000 2.555 105 V HA 0.027 4.149 4.120 0.003 0.000 0.286 105 V C 1.644 177.836 176.094 0.164 0.000 1.044 105 V CA 0.182 62.592 62.300 0.184 0.000 1.026 105 V CB 1.381 33.248 31.823 0.074 0.000 0.981 105 V HN 0.260 nan 8.190 nan 0.000 0.480 106 Q N 3.606 123.404 119.800 -0.003 0.000 2.137 106 Q HA -0.023 4.319 4.340 0.003 0.000 0.198 106 Q C 0.769 176.570 176.000 -0.332 0.000 0.960 106 Q CA 1.173 56.640 55.803 -0.559 0.000 0.847 106 Q CB 0.444 28.800 28.738 -0.636 0.000 0.915 106 Q HN 0.867 nan 8.270 nan 0.000 0.448 107 S N -0.647 114.973 115.700 -0.133 0.000 2.541 107 S HA 0.663 5.135 4.470 0.003 0.000 0.280 107 S C -0.843 173.744 174.600 -0.021 0.000 1.112 107 S CA -0.762 57.393 58.200 -0.075 0.000 0.925 107 S CB 2.097 65.288 63.200 -0.014 0.000 1.067 107 S HN 0.162 nan 8.310 nan 0.000 0.479 111 V N 1.988 121.673 119.914 -0.381 0.000 2.318 111 V HA 0.866 4.988 4.120 0.003 0.000 0.271 111 V C 0.608 176.508 176.094 -0.323 0.000 1.030 111 V CA 0.452 62.560 62.300 -0.319 0.000 0.844 111 V CB 0.624 32.283 31.823 -0.274 0.000 1.015 111 V HN 0.972 nan 8.190 nan 0.000 0.460 112 G N 3.746 112.360 108.800 -0.310 0.000 3.003 112 G HA2 0.533 4.495 3.960 0.003 0.000 0.243 112 G HA3 0.533 4.495 3.960 0.003 0.000 0.243 112 G C -1.092 173.682 174.900 -0.210 0.000 1.176 112 G CA -0.507 44.419 45.100 -0.290 0.000 0.812 112 G HN 0.535 nan 8.290 nan 0.000 0.584 113 H N 0.120 119.350 119.070 0.267 0.000 2.670 113 H HA 0.453 5.011 4.556 0.003 0.000 0.361 113 H C -0.412 174.979 175.328 0.105 0.000 1.169 113 H CA -0.672 55.519 56.048 0.237 0.000 1.198 113 H CB 1.714 31.578 29.762 0.171 0.000 1.700 113 H HN 0.240 nan 8.280 nan 0.000 0.542 114 N N 1.916 120.744 118.700 0.214 0.000 2.483 114 N HA 0.095 4.837 4.740 0.003 0.000 0.269 114 N C -1.260 174.287 175.510 0.061 0.000 1.209 114 N CA -1.342 51.760 53.050 0.088 0.000 0.969 114 N CB 0.655 39.191 38.487 0.081 0.000 1.173 114 N HN 0.463 nan 8.380 nan 0.000 0.475 115 P HA -0.004 nan 4.420 nan 0.000 0.233 115 P C -0.031 177.215 177.300 -0.090 0.000 1.167 115 P CA 0.582 63.661 63.100 -0.034 0.000 0.770 115 P CB 0.111 31.784 31.700 -0.044 0.000 0.837 119 A N 0.773 123.547 122.820 -0.076 0.000 2.015 119 A HA -0.080 4.242 4.320 0.003 0.000 0.219 119 A C 2.039 179.569 177.584 -0.089 0.000 1.163 119 A CA 1.959 53.947 52.037 -0.081 0.000 0.646 119 A CB -0.517 18.419 19.000 -0.106 0.000 0.806 119 A HN 0.268 nan 8.150 nan 0.000 0.448 120 T N 0.188 114.675 114.554 -0.111 0.000 2.737 120 T HA -0.047 4.305 4.350 0.003 0.000 0.265 120 T C 1.845 176.502 174.700 -0.073 0.000 1.038 120 T CA 1.061 63.105 62.100 -0.093 0.000 1.144 120 T CB -0.305 68.529 68.868 -0.056 0.000 0.866 120 T HN 0.321 nan 8.240 nan 0.000 0.434 121 L N 0.874 122.078 121.223 -0.032 0.000 1.989 121 L HA -0.156 4.186 4.340 0.003 0.000 0.211 121 L C 2.777 179.649 176.870 0.003 0.000 1.071 121 L CA 1.893 56.749 54.840 0.028 0.000 0.749 121 L CB -0.487 41.687 42.059 0.192 0.000 0.890 121 L HN 0.403 nan 8.230 nan 0.000 0.431 122 E N -0.115 120.081 120.200 -0.007 0.000 2.085 122 E HA -0.151 4.201 4.350 0.003 0.000 0.194 122 E C 1.133 177.721 176.600 -0.020 0.000 0.994 122 E CA 0.731 57.114 56.400 -0.029 0.000 0.801 122 E CB 0.054 29.726 29.700 -0.047 0.000 0.743 122 E HN 0.530 nan 8.360 nan 0.000 0.453 126 G N 3.209 112.013 108.800 0.005 0.000 2.617 126 G HA2 -0.100 3.862 3.960 0.003 0.000 0.686 126 G HA3 -0.100 3.862 3.960 0.003 0.000 0.686 126 G C 0.057 174.911 174.900 -0.077 0.000 1.214 126 G CA 0.074 45.163 45.100 -0.018 0.000 0.796 126 G HN 0.699 nan 8.290 nan 0.000 0.654 127 E N 0.181 120.317 120.200 -0.107 0.000 2.046 127 E HA -0.074 4.277 4.350 0.003 0.000 0.190 127 E C 1.422 177.801 176.600 -0.370 0.000 0.982 127 E CA 1.407 57.636 56.400 -0.285 0.000 0.800 127 E CB -0.054 29.517 29.700 -0.215 0.000 0.756 127 E HN 0.427 nan 8.360 nan 0.000 0.449 128 D N 1.184 121.565 120.400 -0.032 0.000 2.149 128 D HA -0.150 4.491 4.640 0.003 0.000 0.198 128 D C 1.927 178.248 176.300 0.034 0.000 0.990 128 D CA 0.727 54.793 54.000 0.110 0.000 0.839 128 D CB -0.197 40.658 40.800 0.093 0.000 0.948 128 D HN 0.144 nan 8.370 nan 0.000 0.460 129 L N 0.938 122.150 121.223 -0.018 0.000 2.109 129 L HA -0.056 4.286 4.340 0.003 0.000 0.207 129 L C 2.078 178.913 176.870 -0.057 0.000 1.086 129 L CA 0.871 55.699 54.840 -0.020 0.000 0.760 129 L CB -0.707 41.348 42.059 -0.007 0.000 0.910 129 L HN 0.106 nan 8.230 nan 0.000 0.437 130 L N -0.699 120.455 121.223 -0.117 0.000 2.056 130 L HA -0.207 4.135 4.340 0.003 0.000 0.207 130 L C 2.631 179.420 176.870 -0.136 0.000 1.078 130 L CA 1.670 56.418 54.840 -0.153 0.000 0.749 130 L CB -1.049 40.897 42.059 -0.189 0.000 0.901 130 L HN 0.348 nan 8.230 nan 0.000 0.433 131 H N 0.264 119.312 119.070 -0.037 0.000 2.290 131 H HA -0.093 4.463 4.556 0.000 0.000 0.298 131 H C 2.193 177.487 175.328 -0.057 0.000 1.087 131 H CA 1.663 57.687 56.048 -0.040 0.000 1.291 131 H CB -0.510 29.237 29.762 -0.024 0.000 1.369 131 H HN 0.433 nan 8.280 nan 0.000 0.492 132 A N 1.086 123.956 122.820 0.083 0.000 1.877 132 A HA -0.076 4.246 4.320 0.003 0.000 0.216 132 A C 2.708 180.270 177.584 -0.037 0.000 1.186 132 A CA 2.083 54.132 52.037 0.020 0.000 0.620 132 A CB -0.939 18.072 19.000 0.018 0.000 0.822 132 A HN 0.452 nan 8.150 nan 0.000 0.443 133 A N -1.071 121.702 122.820 -0.079 0.000 1.898 133 A HA 0.234 4.556 4.320 0.003 0.000 0.216 133 A C 1.132 178.576 177.584 -0.233 0.000 1.181 133 A CA 0.875 52.819 52.037 -0.154 0.000 0.620 133 A CB -0.266 18.622 19.000 -0.186 0.000 0.819 133 A HN 0.405 nan 8.150 nan 0.000 0.442 134 L N 0.011 121.103 121.223 -0.217 0.000 2.387 134 L HA 0.248 4.590 4.340 0.003 0.000 0.259 134 L C -2.044 174.768 176.870 -0.098 0.000 1.050 134 L CA -1.736 52.958 54.840 -0.243 0.000 0.922 134 L CB 1.869 43.739 42.059 -0.315 0.000 1.280 134 L HN 0.109 nan 8.230 nan 0.000 0.449 135 P HA -0.140 nan 4.420 nan 0.000 0.214 135 P C 0.938 178.234 177.300 -0.006 0.000 1.163 135 P CA 1.091 64.175 63.100 -0.025 0.000 0.883 135 P CB 0.293 31.974 31.700 -0.032 0.000 0.788 136 S N -1.719 113.970 115.700 -0.019 0.000 2.526 136 S HA 0.585 5.057 4.470 0.003 0.000 0.245 136 S C 0.541 175.147 174.600 0.010 0.000 1.103 136 S CA -0.173 58.029 58.200 0.003 0.000 1.095 136 S CB -0.759 62.444 63.200 0.004 0.000 0.826 136 S HN 0.411 nan 8.310 nan 0.000 0.468 137 G N 1.105 109.905 108.800 0.001 0.000 2.707 137 G HA2 -0.103 3.858 3.960 0.003 0.000 0.686 137 G HA3 -0.103 3.858 3.960 0.003 0.000 0.686 137 G C -0.716 174.206 174.900 0.036 0.000 1.315 137 G CA -1.044 44.080 45.100 0.039 0.000 0.832 137 G HN 0.441 nan 8.290 nan 0.000 0.573 138 F N 3.249 123.194 119.950 -0.009 0.000 2.539 138 F HA 0.335 4.863 4.527 0.002 0.000 0.393 138 F C -0.475 175.358 175.800 0.054 0.000 1.032 138 F CA -0.036 57.995 58.000 0.052 0.000 1.120 138 F CB 0.539 39.585 39.000 0.077 0.000 1.014 138 F HN 0.411 nan 8.300 nan 0.000 0.546 139 P HA 0.172 nan 4.420 nan 0.000 0.280 139 P C -0.838 176.557 177.300 0.158 0.000 1.272 139 P CA -0.544 62.634 63.100 0.129 0.000 0.819 139 P CB 0.599 32.340 31.700 0.069 0.000 1.122 140 T N -2.966 111.621 114.554 0.056 0.000 2.928 140 T HA 0.128 4.480 4.350 0.003 0.000 0.305 140 T C 0.823 175.544 174.700 0.035 0.000 1.035 140 T CA 0.480 62.562 62.100 -0.030 0.000 1.145 140 T CB -0.116 68.731 68.868 -0.034 0.000 0.963 140 T HN 0.610 nan 8.240 nan 0.000 0.545 141 S N 1.254 116.970 115.700 0.028 0.000 2.929 141 S HA -0.141 4.331 4.470 0.003 0.000 0.271 141 S C 0.824 175.477 174.600 0.089 0.000 1.295 141 S CA 0.954 59.198 58.200 0.074 0.000 1.277 141 S CB -1.822 61.418 63.200 0.067 0.000 1.557 141 S HN 1.657 nan 8.310 nan 0.000 0.666 142 G N 1.053 109.924 108.800 0.118 0.000 2.378 142 G HA2 0.453 4.414 3.960 0.003 0.000 0.255 142 G HA3 0.453 4.414 3.960 0.003 0.000 0.255 142 G C -0.660 174.117 174.900 -0.205 0.000 1.270 142 G CA 0.047 45.136 45.100 -0.019 0.000 0.876 142 G HN 0.771 nan 8.290 nan 0.000 0.521 143 L N 2.926 123.749 121.223 -0.666 0.000 2.325 143 L HA 0.779 5.121 4.340 0.003 0.000 0.281 143 L C 0.210 176.487 176.870 -0.989 0.000 1.004 143 L CA -0.559 53.983 54.840 -0.497 0.000 0.823 143 L CB 1.506 43.494 42.059 -0.118 0.000 1.236 143 L HN 0.643 nan 8.230 nan 0.000 0.415 144 A N 4.849 127.385 122.820 -0.473 0.000 2.324 144 A HA 0.812 5.133 4.320 0.003 0.000 0.330 144 A C -1.161 176.360 177.584 -0.104 0.000 1.165 144 A CA -0.544 51.372 52.037 -0.203 0.000 0.813 144 A CB 1.404 20.595 19.000 0.317 0.000 1.197 144 A HN 0.541 nan 8.150 nan 0.000 0.484 145 V N 3.294 123.142 119.914 -0.111 0.000 2.409 145 V HA 0.457 4.579 4.120 0.003 0.000 0.290 145 V C -0.876 175.132 176.094 -0.144 0.000 1.017 145 V CA -0.203 61.956 62.300 -0.235 0.000 0.841 145 V CB 0.753 32.364 31.823 -0.353 0.000 1.003 145 V HN 0.720 nan 8.190 nan 0.000 0.426 146 L N 4.365 125.473 121.223 -0.192 0.000 2.365 146 L HA 0.754 5.096 4.340 0.003 0.000 0.273 146 L C -0.441 176.480 176.870 0.085 0.000 1.000 146 L CA -0.168 54.655 54.840 -0.028 0.000 0.819 146 L CB 1.963 43.964 42.059 -0.097 0.000 1.284 146 L HN 0.462 nan 8.230 nan 0.000 0.418 147 D N 0.669 121.198 120.400 0.214 0.000 2.490 147 D HA 0.340 4.981 4.640 0.003 0.000 0.232 147 D C -0.744 175.662 176.300 0.177 0.000 1.053 147 D CA -0.570 53.553 54.000 0.205 0.000 0.914 147 D CB 1.766 42.601 40.800 0.058 0.000 1.431 147 D HN 0.447 nan 8.370 nan 0.000 0.483 148 Q N 0.689 120.417 119.800 -0.120 0.000 2.392 148 Q HA 0.203 4.544 4.340 0.003 0.000 0.262 148 Q C -0.540 175.359 176.000 -0.169 0.000 1.003 148 Q CA 0.019 55.589 55.803 -0.388 0.000 0.888 148 Q CB 0.651 29.097 28.738 -0.487 0.000 1.260 148 Q HN 0.266 nan 8.270 nan 0.000 0.435 158 R N 2.575 122.913 120.500 -0.270 0.000 2.752 158 R HA 0.269 4.611 4.340 0.003 0.000 0.277 158 R C -1.588 174.486 176.300 -0.377 0.000 1.024 158 R CA -0.597 55.340 56.100 -0.271 0.000 0.866 158 R CB 0.799 31.040 30.300 -0.098 0.000 1.278 158 R HN 0.282 nan 8.270 nan 0.000 0.473 159 W N 1.485 122.777 121.300 -0.014 0.000 2.261 159 W HA 0.495 5.155 4.660 0.000 0.000 0.323 159 W C 0.599 177.108 176.519 -0.016 0.000 1.243 159 W CA -0.327 57.006 57.345 -0.020 0.000 1.210 159 W CB 0.879 30.328 29.460 -0.019 0.000 1.149 159 W HN 0.278 nan 8.180 nan 0.000 0.562 160 R N 3.276 123.952 120.500 0.292 0.000 2.574 160 R HA 0.408 4.750 4.340 0.003 0.000 0.288 160 R C -1.618 174.768 176.300 0.144 0.000 1.004 160 R CA -1.140 55.056 56.100 0.159 0.000 0.895 160 R CB 1.358 31.710 30.300 0.087 0.000 1.191 160 R HN 0.570 nan 8.270 nan 0.000 0.444 161 L N 6.241 127.528 121.223 0.106 0.000 2.313 161 L HA 0.289 4.630 4.340 0.003 0.000 0.282 161 L C 0.236 177.152 176.870 0.078 0.000 1.092 161 L CA 0.512 55.404 54.840 0.088 0.000 0.831 161 L CB 0.783 42.896 42.059 0.090 0.000 1.159 161 L HN 0.775 nan 8.230 nan 0.000 0.442 162 I N 2.413 123.023 120.570 0.066 0.000 4.323 162 I HA 0.309 4.481 4.170 0.003 0.000 0.328 162 I C -0.260 175.913 176.117 0.094 0.000 1.310 162 I CA 0.086 61.429 61.300 0.072 0.000 1.186 162 I CB 0.415 38.453 38.000 0.063 0.000 1.130 162 I HN 0.561 nan 8.210 nan 0.000 0.411 163 D N -0.257 120.193 120.400 0.083 0.000 2.599 163 D HA 0.444 5.086 4.640 0.003 0.000 0.252 163 D C -1.799 174.599 176.300 0.164 0.000 1.232 163 D CA -0.283 53.794 54.000 0.128 0.000 0.819 163 D CB 2.730 43.635 40.800 0.174 0.000 1.401 163 D HN -0.173 nan 8.370 nan 0.000 0.429 164 F N 1.578 121.540 119.950 0.020 0.000 2.585 164 F HA 0.488 5.017 4.527 0.003 0.000 0.319 164 F C -1.342 174.470 175.800 0.020 0.000 1.165 164 F CA -0.631 57.361 58.000 -0.013 0.000 0.949 164 F CB 1.133 40.087 39.000 -0.077 0.000 1.218 164 F HN 0.191 nan 8.300 nan 0.000 0.453 165 L N 5.970 127.102 121.223 -0.151 0.000 2.282 165 L HA 0.861 5.203 4.340 0.003 0.000 0.288 165 L C -0.051 176.802 176.870 -0.028 0.000 1.033 165 L CA -0.594 54.241 54.840 -0.008 0.000 0.807 165 L CB 1.219 43.299 42.059 0.035 0.000 1.209 165 L HN 0.712 nan 8.230 nan 0.000 0.423 166 A N 0.000 122.881 122.820 0.101 0.000 2.254 166 A HA 0.000 4.322 4.320 0.003 0.000 0.244 166 A CA 0.000 52.109 52.037 0.119 0.000 0.836 166 A CB 0.000 19.104 19.000 0.173 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486