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 3mlq_1_B DATA FIRST_RESID 17 DATA SEQUENCE PLTEIQVESY KKALQADVPP EKRENVGIQA AFKETFPIEE GXXXXGGLVL DATA SEQUENCE DFLEYRIGDP PFSQDECREK DLTYQAPLYA RLQLIHKDTG LIKEDEVFLG DATA SEQUENCE HLPLMTEDGS FIINGADRVI VSQXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXGGRTV GELMADQFRV GLARLARGVR ERMVMGSPDT DATA SEQUENCE LTPAKLVNSR PLEAALREFF SRSQLS 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 17 P HA 0.000 nan 4.420 nan 0.000 0.216 17 P C 0.000 177.308 177.300 0.013 0.000 1.155 17 P CA 0.000 63.106 63.100 0.010 0.000 0.800 17 P CB 0.000 31.705 31.700 0.008 0.000 0.726 18 L N 0.465 121.696 121.223 0.012 0.000 1.997 18 L HA -0.172 4.168 4.340 0.000 0.000 0.216 18 L C 2.004 178.884 176.870 0.016 0.000 1.074 18 L CA 3.102 57.951 54.840 0.015 0.000 0.763 18 L CB -1.349 40.718 42.059 0.013 0.000 0.890 18 L HN 0.455 nan 8.230 nan 0.000 0.434 19 T N -0.657 113.902 114.554 0.008 0.000 2.643 19 T HA -0.190 4.160 4.350 0.000 0.000 0.264 19 T C 1.745 176.449 174.700 0.006 0.000 1.045 19 T CA 1.669 63.770 62.100 0.002 0.000 1.155 19 T CB -0.224 68.640 68.868 -0.008 0.000 0.863 19 T HN 0.440 nan 8.240 nan 0.000 0.420 20 E N 0.342 120.547 120.200 0.008 0.000 2.070 20 E HA -0.131 4.219 4.350 0.000 0.000 0.197 20 E C 2.258 178.873 176.600 0.025 0.000 1.004 20 E CA 1.056 57.464 56.400 0.014 0.000 0.805 20 E CB -0.334 29.374 29.700 0.013 0.000 0.744 20 E HN 0.467 nan 8.360 nan 0.000 0.451 21 I N 0.741 121.326 120.570 0.026 0.000 2.151 21 I HA -0.360 3.810 4.170 0.000 0.000 0.243 21 I C 2.669 178.815 176.117 0.049 0.000 1.080 21 I CA 1.450 62.771 61.300 0.034 0.000 1.339 21 I CB -0.128 37.890 38.000 0.030 0.000 1.039 21 I HN 0.135 nan 8.210 nan 0.000 0.409 22 Q N -0.036 119.793 119.800 0.048 0.000 2.046 22 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 22 Q C 2.208 178.260 176.000 0.086 0.000 0.975 22 Q CA 1.647 57.492 55.803 0.070 0.000 0.836 22 Q CB -0.069 28.699 28.738 0.050 0.000 0.896 22 Q HN 0.334 nan 8.270 nan 0.000 0.428 23 V N 0.745 120.688 119.914 0.048 0.000 2.282 23 V HA -0.297 3.823 4.120 0.000 0.000 0.249 23 V C 1.994 178.149 176.094 0.102 0.000 1.057 23 V CA 2.212 64.546 62.300 0.056 0.000 1.032 23 V CB -0.532 31.304 31.823 0.022 0.000 0.645 23 V HN 0.342 nan 8.190 nan 0.000 0.447 24 E N -0.064 120.181 120.200 0.076 0.000 2.150 24 E HA -0.117 4.233 4.350 0.000 0.000 0.193 24 E C 2.466 179.116 176.600 0.083 0.000 0.985 24 E CA 1.236 57.678 56.400 0.071 0.000 0.814 24 E CB -0.377 29.352 29.700 0.049 0.000 0.752 24 E HN 0.498 nan 8.360 nan 0.000 0.466 25 S N -0.620 115.140 115.700 0.100 0.000 2.368 25 S HA -0.170 4.300 4.470 0.000 0.000 0.225 25 S C 1.650 176.335 174.600 0.142 0.000 1.030 25 S CA 1.102 59.367 58.200 0.108 0.000 0.999 25 S CB -0.334 62.938 63.200 0.120 0.000 0.844 25 S HN 0.393 nan 8.310 nan 0.000 0.459 26 Y N 1.903 122.243 120.300 0.067 0.000 2.243 26 Y HA 0.055 4.605 4.550 0.000 0.000 0.293 26 Y C 2.155 178.100 175.900 0.076 0.000 1.124 26 Y CA 1.238 59.396 58.100 0.097 0.000 1.159 26 Y CB -0.192 38.349 38.460 0.136 0.000 1.008 26 Y HN 0.052 nan 8.280 nan 0.000 0.527 27 K N 0.062 120.556 120.400 0.158 0.000 2.015 27 K HA -0.295 4.025 4.320 0.000 0.000 0.216 27 K C 2.127 178.724 176.600 -0.004 0.000 1.052 27 K CA 2.092 58.420 56.287 0.069 0.000 0.937 27 K CB -0.258 32.295 32.500 0.088 0.000 0.719 27 K HN 0.033 nan 8.250 nan 0.000 0.446 28 K N 0.793 121.200 120.400 0.011 0.000 2.152 28 K HA -0.100 4.220 4.320 0.000 0.000 0.206 28 K C 1.745 178.317 176.600 -0.045 0.000 1.048 28 K CA 1.447 57.732 56.287 -0.003 0.000 0.933 28 K CB -0.337 32.171 32.500 0.013 0.000 0.721 28 K HN 0.218 nan 8.250 nan 0.000 0.447 29 A N -0.281 122.478 122.820 -0.102 0.000 1.972 29 A HA -0.092 4.228 4.320 0.000 0.000 0.219 29 A C 1.843 179.292 177.584 -0.226 0.000 1.169 29 A CA 1.432 53.362 52.037 -0.180 0.000 0.635 29 A CB -0.336 18.514 19.000 -0.249 0.000 0.810 29 A HN 0.256 nan 8.150 nan 0.000 0.446 30 L N -1.932 119.157 121.223 -0.223 0.000 2.253 30 L HA 0.110 4.450 4.340 0.000 0.000 0.205 30 L C 0.980 177.883 176.870 0.054 0.000 1.078 30 L CA 0.981 55.720 54.840 -0.168 0.000 0.805 30 L CB -0.504 41.436 42.059 -0.198 0.000 0.963 30 L HN 0.501 nan 8.230 nan 0.000 0.459 31 Q N -0.899 118.928 119.800 0.045 0.000 2.453 31 Q HA -0.298 4.042 4.340 0.000 0.000 0.294 31 Q C 1.305 177.371 176.000 0.109 0.000 1.295 31 Q CA 0.292 56.146 55.803 0.085 0.000 0.853 31 Q CB -1.460 27.341 28.738 0.105 0.000 1.193 31 Q HN 0.548 nan 8.270 nan 0.000 0.461 32 A N -0.115 122.765 122.820 0.100 0.000 1.930 32 A HA -0.136 4.184 4.320 0.000 0.000 0.217 32 A C 1.205 178.829 177.584 0.067 0.000 1.175 32 A CA 1.787 53.892 52.037 0.114 0.000 0.627 32 A CB 0.143 19.201 19.000 0.096 0.000 0.815 32 A HN 0.422 nan 8.150 nan 0.000 0.443 33 D N -1.600 118.829 120.400 0.048 0.000 2.388 33 D HA 0.274 4.914 4.640 0.000 0.000 0.221 33 D C -0.463 175.846 176.300 0.014 0.000 1.133 33 D CA 0.137 54.155 54.000 0.030 0.000 0.831 33 D CB 0.907 41.728 40.800 0.035 0.000 0.962 33 D HN 0.114 nan 8.370 nan 0.000 0.502 34 V N 1.802 121.720 119.914 0.007 0.000 2.378 34 V HA 0.404 4.524 4.120 0.000 0.000 0.288 34 V C -2.422 173.650 176.094 -0.036 0.000 1.016 34 V CA -2.522 59.773 62.300 -0.008 0.000 0.840 34 V CB 1.733 33.556 31.823 0.001 0.000 0.994 34 V HN -0.079 nan 8.190 nan 0.000 0.431 35 P HA 0.192 nan 4.420 nan 0.000 0.268 35 P C -2.355 174.892 177.300 -0.088 0.000 1.208 35 P CA -1.130 61.931 63.100 -0.066 0.000 0.777 35 P CB 0.198 31.868 31.700 -0.050 0.000 0.875 36 P HA -0.236 nan 4.420 nan 0.000 0.215 36 P C 1.649 178.900 177.300 -0.082 0.000 1.163 36 P CA 1.816 64.828 63.100 -0.148 0.000 0.894 36 P CB -0.265 31.326 31.700 -0.182 0.000 0.791 37 E N 0.954 121.113 120.200 -0.068 0.000 2.171 37 E HA -0.237 4.113 4.350 0.000 0.000 0.197 37 E C 1.363 177.947 176.600 -0.026 0.000 0.997 37 E CA 1.628 58.003 56.400 -0.042 0.000 0.810 37 E CB -0.945 28.730 29.700 -0.040 0.000 0.738 37 E HN 0.322 nan 8.360 nan 0.000 0.467 38 K N 0.465 120.848 120.400 -0.029 0.000 2.361 38 K HA 0.115 4.435 4.320 0.000 0.000 0.196 38 K C 0.787 177.382 176.600 -0.009 0.000 1.039 38 K CA -0.170 56.107 56.287 -0.016 0.000 1.001 38 K CB 0.220 32.710 32.500 -0.016 0.000 0.795 38 K HN 0.002 nan 8.250 nan 0.000 0.495 39 R N 2.314 122.805 120.500 -0.015 0.000 2.449 39 R HA 0.032 4.372 4.340 0.000 0.000 0.296 39 R C -0.006 176.306 176.300 0.020 0.000 1.047 39 R CA 0.241 56.342 56.100 0.001 0.000 1.018 39 R CB 0.419 30.714 30.300 -0.010 0.000 0.962 39 R HN 0.181 nan 8.270 nan 0.000 0.428 40 E N 1.893 122.106 120.200 0.023 0.000 2.392 40 E HA -0.021 4.329 4.350 0.000 0.000 0.259 40 E C -0.357 176.265 176.600 0.036 0.000 1.108 40 E CA -0.401 56.014 56.400 0.025 0.000 0.916 40 E CB 0.522 30.233 29.700 0.018 0.000 0.989 40 E HN 0.343 nan 8.360 nan 0.000 0.432 41 N N 1.074 119.793 118.700 0.032 0.000 2.414 41 N HA 0.056 4.796 4.740 0.000 0.000 0.268 41 N C -0.879 174.640 175.510 0.015 0.000 1.286 41 N CA 0.331 53.398 53.050 0.029 0.000 0.896 41 N CB 0.453 38.953 38.487 0.022 0.000 1.093 41 N HN 0.132 nan 8.380 nan 0.000 0.480 42 V N 0.169 120.088 119.914 0.008 0.000 3.130 42 V HA 0.498 4.618 4.120 0.000 0.000 0.308 42 V C 1.606 177.669 176.094 -0.051 0.000 1.413 42 V CA -0.427 61.864 62.300 -0.015 0.000 1.053 42 V CB 1.135 32.953 31.823 -0.007 0.000 1.075 42 V HN 0.660 nan 8.190 nan 0.000 0.465 43 G N 0.253 109.002 108.800 -0.084 0.000 2.875 43 G HA2 -0.289 3.671 3.960 0.000 0.000 0.227 43 G HA3 -0.289 3.671 3.960 0.000 0.000 0.227 43 G C 1.226 175.985 174.900 -0.236 0.000 1.259 43 G CA 1.925 46.934 45.100 -0.151 0.000 0.780 43 G HN 0.651 nan 8.290 nan 0.000 0.685 44 I N 0.267 120.631 120.570 -0.343 0.000 2.252 44 I HA -0.167 4.003 4.170 0.000 0.000 0.245 44 I C 2.919 178.840 176.117 -0.326 0.000 1.102 44 I CA 1.785 62.718 61.300 -0.612 0.000 1.385 44 I CB -0.288 37.231 38.000 -0.802 0.000 1.064 44 I HN 0.335 nan 8.210 nan 0.000 0.414 45 Q N 1.312 121.113 119.800 0.003 0.000 1.990 45 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 45 Q C 2.186 178.219 176.000 0.056 0.000 0.980 45 Q CA 2.377 58.311 55.803 0.219 0.000 0.832 45 Q CB -0.397 28.488 28.738 0.244 0.000 0.897 45 Q HN 0.436 nan 8.270 nan 0.000 0.427 46 A N 0.384 123.205 122.820 0.001 0.000 1.978 46 A HA -0.085 4.235 4.320 0.000 0.000 0.220 46 A C 2.258 179.815 177.584 -0.045 0.000 1.170 46 A CA 1.867 53.895 52.037 -0.015 0.000 0.636 46 A CB -1.138 17.850 19.000 -0.020 0.000 0.810 46 A HN 0.534 nan 8.150 nan 0.000 0.448 47 A N -0.994 121.762 122.820 -0.107 0.000 1.902 47 A HA 0.005 4.325 4.320 0.000 0.000 0.217 47 A C 1.920 179.436 177.584 -0.114 0.000 1.181 47 A CA 1.574 53.533 52.037 -0.130 0.000 0.623 47 A CB -0.675 18.204 19.000 -0.202 0.000 0.818 47 A HN 0.439 nan 8.150 nan 0.000 0.443 48 F N 0.162 120.033 119.950 -0.131 0.000 2.060 48 F HA -0.090 4.437 4.527 0.000 0.000 0.295 48 F C 2.324 177.991 175.800 -0.221 0.000 1.120 48 F CA 1.854 59.687 58.000 -0.278 0.000 1.205 48 F CB -0.540 37.901 39.000 -0.932 0.000 0.986 48 F HN 0.097 nan 8.300 nan 0.000 0.470 49 K N 0.018 120.384 120.400 -0.056 0.000 2.127 49 K HA -0.244 4.076 4.320 0.000 0.000 0.208 49 K C 1.927 178.565 176.600 0.063 0.000 1.047 49 K CA 1.906 58.205 56.287 0.020 0.000 0.927 49 K CB -0.320 32.198 32.500 0.030 0.000 0.716 49 K HN 0.386 nan 8.250 nan 0.000 0.450 50 E N -0.520 119.702 120.200 0.036 0.000 2.152 50 E HA -0.096 4.254 4.350 0.000 0.000 0.192 50 E C 1.529 178.146 176.600 0.029 0.000 0.983 50 E CA 1.187 57.601 56.400 0.023 0.000 0.818 50 E CB 0.199 29.897 29.700 -0.004 0.000 0.758 50 E HN 0.267 nan 8.360 nan 0.000 0.467 51 T N -0.547 114.045 114.554 0.062 0.000 3.051 51 T HA 0.061 4.411 4.350 0.000 0.000 0.255 51 T C 0.479 175.173 174.700 -0.011 0.000 1.085 51 T CA 0.395 62.506 62.100 0.018 0.000 1.109 51 T CB 0.156 69.048 68.868 0.041 0.000 0.921 51 T HN 0.022 nan 8.240 nan 0.000 0.488 52 F N 2.178 122.158 119.950 0.050 0.000 2.688 52 F HA 0.324 4.851 4.527 0.000 0.000 0.376 52 F C -2.762 173.104 175.800 0.111 0.000 1.428 52 F CA -1.976 56.084 58.000 0.099 0.000 1.156 52 F CB 1.572 40.669 39.000 0.162 0.000 1.141 52 F HN -0.078 nan 8.300 nan 0.000 0.521 53 P HA 0.343 nan 4.420 nan 0.000 0.301 53 P C -0.778 176.549 177.300 0.045 0.000 1.399 53 P CA -0.278 62.922 63.100 0.167 0.000 0.950 53 P CB 1.836 33.611 31.700 0.124 0.000 0.972 54 I N 2.033 122.605 120.570 0.002 0.000 2.312 54 I HA 0.442 4.612 4.170 0.000 0.000 0.290 54 I C -0.860 175.237 176.117 -0.032 0.000 1.008 54 I CA -0.485 60.766 61.300 -0.081 0.000 1.226 54 I CB 0.957 38.827 38.000 -0.216 0.000 1.371 54 I HN 0.166 nan 8.210 nan 0.000 0.468 55 E N 6.526 126.707 120.200 -0.030 0.000 2.199 55 E HA 0.545 4.895 4.350 0.000 0.000 0.269 55 E C -1.354 175.229 176.600 -0.028 0.000 0.899 55 E CA -0.623 55.764 56.400 -0.021 0.000 0.772 55 E CB 2.032 31.727 29.700 -0.008 0.000 1.155 55 E HN 0.568 nan 8.360 nan 0.000 0.408 56 E N 0.806 120.989 120.200 -0.028 0.000 2.408 56 E HA 0.733 5.083 4.350 0.000 0.000 0.275 56 E C -0.726 175.862 176.600 -0.020 0.000 0.935 56 E CA -1.051 55.335 56.400 -0.024 0.000 0.775 56 E CB 2.409 32.092 29.700 -0.027 0.000 1.277 56 E HN 0.551 nan 8.360 nan 0.000 0.455 63 G N -0.484 108.322 108.800 0.009 0.000 2.476 63 G HA2 0.601 4.561 3.960 0.000 0.000 0.269 63 G HA3 0.601 4.561 3.960 0.000 0.000 0.269 63 G C -0.856 174.017 174.900 -0.045 0.000 1.195 63 G CA -0.410 44.682 45.100 -0.013 0.000 0.843 63 G HN 0.543 nan 8.290 nan 0.000 0.545 64 L N 0.967 122.147 121.223 -0.072 0.000 2.362 64 L HA 0.475 4.815 4.340 0.000 0.000 0.275 64 L C -0.087 176.744 176.870 -0.064 0.000 0.998 64 L CA -1.107 53.658 54.840 -0.124 0.000 0.820 64 L CB 1.878 43.829 42.059 -0.180 0.000 1.270 64 L HN 0.235 nan 8.230 nan 0.000 0.415 65 V N 4.373 124.260 119.914 -0.045 0.000 2.384 65 V HA 0.454 4.574 4.120 0.000 0.000 0.287 65 V C -0.403 175.708 176.094 0.029 0.000 1.020 65 V CA -0.685 61.616 62.300 0.001 0.000 0.850 65 V CB 1.884 33.719 31.823 0.020 0.000 0.987 65 V HN 0.528 nan 8.190 nan 0.000 0.436 66 L N 4.745 126.007 121.223 0.065 0.000 2.272 66 L HA 0.711 5.051 4.340 0.000 0.000 0.289 66 L C -0.629 176.414 176.870 0.288 0.000 1.032 66 L CA 0.429 55.360 54.840 0.151 0.000 0.810 66 L CB 1.272 43.429 42.059 0.163 0.000 1.205 66 L HN 0.642 nan 8.230 nan 0.000 0.422 67 D N 3.242 123.798 120.400 0.260 0.000 2.340 67 D HA 0.331 4.971 4.640 0.000 0.000 0.240 67 D C -1.399 175.008 176.300 0.177 0.000 1.001 67 D CA -0.167 53.993 54.000 0.267 0.000 0.888 67 D CB 1.589 42.468 40.800 0.132 0.000 1.310 67 D HN 0.338 nan 8.370 nan 0.000 0.474 68 F N 2.739 122.676 119.950 -0.022 0.000 2.399 68 F HA 0.392 4.919 4.527 0.000 0.000 0.334 68 F C -0.310 175.392 175.800 -0.164 0.000 1.097 68 F CA -0.377 57.445 58.000 -0.297 0.000 1.076 68 F CB 0.775 39.535 39.000 -0.400 0.000 1.162 68 F HN 0.310 nan 8.300 nan 0.000 0.495 69 L N 2.440 123.001 121.223 -1.103 0.000 2.666 69 L HA 0.410 4.750 4.340 0.000 0.000 0.184 69 L C -0.477 175.664 176.870 -1.214 0.000 1.092 69 L CA 0.362 54.703 54.840 -0.831 0.000 0.857 69 L CB -0.034 41.749 42.059 -0.461 0.000 1.281 69 L HN 0.594 nan 8.230 nan 0.000 0.489 70 E N -1.557 117.806 120.200 -1.394 0.000 2.430 70 E HA 0.435 4.785 4.350 0.000 0.000 0.279 70 E C -1.843 174.388 176.600 -0.615 0.000 1.003 70 E CA -0.797 55.076 56.400 -0.878 0.000 0.801 70 E CB 2.354 31.784 29.700 -0.450 0.000 1.313 70 E HN 0.014 nan 8.360 nan 0.000 0.459 71 Y N -1.098 119.091 120.300 -0.185 0.000 2.524 71 Y HA 0.754 5.304 4.550 0.000 0.000 0.344 71 Y C -0.998 174.909 175.900 0.011 0.000 1.012 71 Y CA -1.289 56.769 58.100 -0.070 0.000 1.068 71 Y CB 1.224 39.699 38.460 0.025 0.000 1.249 71 Y HN 0.251 nan 8.280 nan 0.000 0.468 72 R N 4.418 125.114 120.500 0.328 0.000 2.562 72 R HA 0.596 4.936 4.340 0.000 0.000 0.298 72 R C -0.948 175.584 176.300 0.388 0.000 0.961 72 R CA -1.005 55.248 56.100 0.254 0.000 0.881 72 R CB 1.876 32.278 30.300 0.170 0.000 1.159 72 R HN 1.036 nan 8.270 nan 0.000 0.450 73 I N -1.494 119.264 120.570 0.313 0.000 2.447 73 I HA 0.592 4.762 4.170 0.000 0.000 0.287 73 I C 0.338 176.558 176.117 0.171 0.000 1.023 73 I CA -0.958 60.487 61.300 0.243 0.000 1.083 73 I CB 2.089 40.214 38.000 0.208 0.000 1.245 73 I HN 0.497 nan 8.210 nan 0.000 0.434 74 G N 4.129 113.032 108.800 0.173 0.000 2.651 74 G HA2 0.168 4.128 3.960 0.000 0.000 0.260 74 G HA3 0.168 4.128 3.960 0.000 0.000 0.260 74 G C -0.384 174.562 174.900 0.078 0.000 1.216 74 G CA -0.332 44.843 45.100 0.124 0.000 0.913 74 G HN 0.722 nan 8.290 nan 0.000 0.535 75 D N 0.598 121.028 120.400 0.050 0.000 2.382 75 D HA 0.257 4.897 4.640 0.000 0.000 0.240 75 D C -1.691 174.613 176.300 0.007 0.000 1.146 75 D CA -0.529 53.489 54.000 0.029 0.000 0.897 75 D CB 0.903 41.717 40.800 0.023 0.000 1.197 75 D HN 0.104 nan 8.370 nan 0.000 0.432 76 P HA 0.126 nan 4.420 nan 0.000 0.276 76 P C -1.961 175.312 177.300 -0.045 0.000 1.230 76 P CA -1.075 61.985 63.100 -0.066 0.000 0.776 76 P CB 0.739 32.344 31.700 -0.160 0.000 0.888 77 P HA -0.019 nan 4.420 nan 0.000 0.216 77 P C -0.052 176.961 177.300 -0.478 0.000 1.153 77 P CA 1.171 64.061 63.100 -0.349 0.000 0.844 77 P CB 0.145 31.541 31.700 -0.507 0.000 0.787 78 F N 0.433 120.443 119.950 0.100 0.000 2.482 78 F HA 0.313 4.840 4.527 0.000 0.000 0.331 78 F C 1.211 177.151 175.800 0.233 0.000 1.115 78 F CA -1.061 57.015 58.000 0.126 0.000 0.955 78 F CB 1.332 40.393 39.000 0.103 0.000 1.136 78 F HN -0.197 nan 8.300 nan 0.000 0.452 79 S N 1.773 117.675 115.700 0.337 0.000 2.603 79 S HA 0.128 4.598 4.470 0.000 0.000 0.268 79 S C 0.879 175.525 174.600 0.077 0.000 1.317 79 S CA -0.588 57.762 58.200 0.250 0.000 1.012 79 S CB 1.245 64.525 63.200 0.134 0.000 0.926 79 S HN 0.819 nan 8.310 nan 0.000 0.539 80 Q N 0.617 120.263 119.800 -0.257 0.000 2.096 80 Q HA -0.205 4.135 4.340 0.000 0.000 0.208 80 Q C 1.413 177.313 176.000 -0.168 0.000 0.993 80 Q CA 2.307 57.846 55.803 -0.441 0.000 0.862 80 Q CB -0.310 28.115 28.738 -0.521 0.000 0.915 80 Q HN 0.754 nan 8.270 nan 0.000 0.416 81 D N 0.375 120.720 120.400 -0.093 0.000 2.087 81 D HA -0.173 4.467 4.640 0.000 0.000 0.192 81 D C 1.689 177.977 176.300 -0.020 0.000 0.993 81 D CA 1.244 55.217 54.000 -0.046 0.000 0.828 81 D CB -0.200 40.587 40.800 -0.021 0.000 0.968 81 D HN 0.273 nan 8.370 nan 0.000 0.448 82 E N -0.405 119.809 120.200 0.023 0.000 2.097 82 E HA -0.193 4.157 4.350 0.000 0.000 0.196 82 E C 2.286 178.877 176.600 -0.015 0.000 1.000 82 E CA 1.053 57.476 56.400 0.039 0.000 0.804 82 E CB -0.057 29.731 29.700 0.147 0.000 0.740 82 E HN 0.287 nan 8.360 nan 0.000 0.454 83 C N 0.091 119.397 119.300 0.009 0.000 2.446 83 C HA -0.053 4.407 4.460 0.000 0.000 0.277 83 C C 2.499 177.461 174.990 -0.046 0.000 1.275 83 C CA 0.445 59.453 59.018 -0.018 0.000 1.727 83 C CB -0.797 26.986 27.740 0.071 0.000 2.010 83 C HN 0.389 nan 8.230 nan 0.000 0.486 84 R N 0.765 121.237 120.500 -0.046 0.000 2.115 84 R HA -0.091 4.249 4.340 0.000 0.000 0.230 84 R C 2.033 178.306 176.300 -0.044 0.000 1.111 84 R CA 1.156 57.230 56.100 -0.044 0.000 0.976 84 R CB -0.268 30.003 30.300 -0.048 0.000 0.870 84 R HN 0.670 nan 8.270 nan 0.000 0.445 85 E N 0.458 120.631 120.200 -0.044 0.000 2.072 85 E HA -0.112 4.238 4.350 0.000 0.000 0.191 85 E C 1.244 177.810 176.600 -0.056 0.000 0.985 85 E CA 0.855 57.230 56.400 -0.041 0.000 0.801 85 E CB 0.226 29.909 29.700 -0.029 0.000 0.750 85 E HN 0.065 nan 8.360 nan 0.000 0.452 86 K N 0.640 120.988 120.400 -0.086 0.000 2.372 86 K HA 0.061 4.381 4.320 0.000 0.000 0.200 86 K C -0.653 175.869 176.600 -0.129 0.000 1.022 86 K CA 0.127 56.341 56.287 -0.122 0.000 1.125 86 K CB 0.395 32.774 32.500 -0.202 0.000 0.855 86 K HN -0.028 nan 8.250 nan 0.000 0.524 87 D N 1.071 121.412 120.400 -0.097 0.000 2.705 87 D HA -0.177 4.463 4.640 0.000 0.000 0.240 87 D C -0.574 175.663 176.300 -0.104 0.000 1.137 87 D CA 0.661 54.613 54.000 -0.079 0.000 0.677 87 D CB -1.432 39.331 40.800 -0.061 0.000 1.049 87 D HN 0.197 nan 8.370 nan 0.000 0.427 88 L N -1.063 120.082 121.223 -0.130 0.000 2.341 88 L HA 0.636 4.976 4.340 0.000 0.000 0.267 88 L C 0.906 177.758 176.870 -0.029 0.000 1.022 88 L CA -0.787 53.962 54.840 -0.152 0.000 0.844 88 L CB 1.420 43.246 42.059 -0.388 0.000 1.436 88 L HN -0.154 nan 8.230 nan 0.000 0.483 89 T N -0.495 114.074 114.554 0.025 0.000 2.779 89 T HA 0.250 4.600 4.350 0.000 0.000 0.280 89 T C -1.082 173.726 174.700 0.180 0.000 0.987 89 T CA -0.132 62.014 62.100 0.078 0.000 0.966 89 T CB 0.473 69.351 68.868 0.017 0.000 0.933 89 T HN 0.227 nan 8.240 nan 0.000 0.442 90 Y N 6.121 126.459 120.300 0.063 0.000 2.600 90 Y HA 0.347 4.897 4.550 0.000 0.000 0.351 90 Y C 0.402 176.361 175.900 0.098 0.000 1.042 90 Y CA -0.621 57.538 58.100 0.098 0.000 1.333 90 Y CB -0.274 38.236 38.460 0.083 0.000 1.172 90 Y HN 0.600 nan 8.280 nan 0.000 0.517 91 Q N 3.581 123.286 119.800 -0.158 0.000 2.511 91 Q HA 0.917 5.257 4.340 0.000 0.000 0.289 91 Q C -2.045 173.910 176.000 -0.074 0.000 1.021 91 Q CA -1.445 54.289 55.803 -0.113 0.000 0.785 91 Q CB 1.762 30.495 28.738 -0.008 0.000 1.472 91 Q HN 0.535 nan 8.270 nan 0.000 0.411 92 A N 1.467 124.300 122.820 0.023 0.000 2.371 92 A HA 0.781 5.101 4.320 0.000 0.000 0.311 92 A C -2.669 175.036 177.584 0.202 0.000 1.068 92 A CA -1.747 50.342 52.037 0.086 0.000 0.744 92 A CB 1.398 20.426 19.000 0.045 0.000 1.239 92 A HN 0.574 nan 8.150 nan 0.000 0.435 93 P HA 0.324 nan 4.420 nan 0.000 0.275 93 P C -0.901 176.517 177.300 0.197 0.000 1.227 93 P CA -0.128 63.145 63.100 0.289 0.000 0.781 93 P CB 1.099 33.039 31.700 0.401 0.000 0.906 94 L N 4.973 126.202 121.223 0.010 0.000 2.295 94 L HA 0.449 4.789 4.340 0.000 0.000 0.281 94 L C -1.210 175.594 176.870 -0.109 0.000 1.018 94 L CA -0.716 54.140 54.840 0.026 0.000 0.841 94 L CB 0.238 42.296 42.059 -0.001 0.000 1.218 94 L HN 0.179 nan 8.230 nan 0.000 0.424 95 Y N 3.363 123.744 120.300 0.136 0.000 2.453 95 Y HA 0.797 5.347 4.550 0.000 0.000 0.326 95 Y C 0.419 176.372 175.900 0.088 0.000 1.186 95 Y CA -0.196 57.972 58.100 0.114 0.000 1.200 95 Y CB 1.934 40.462 38.460 0.113 0.000 1.247 95 Y HN 0.704 nan 8.280 nan 0.000 0.482 96 A N 2.281 125.202 122.820 0.168 0.000 2.371 96 A HA 0.611 4.931 4.320 0.000 0.000 0.311 96 A C -0.891 176.637 177.584 -0.093 0.000 1.068 96 A CA -0.985 51.035 52.037 -0.028 0.000 0.744 96 A CB 1.088 20.016 19.000 -0.120 0.000 1.239 96 A HN 0.800 nan 8.150 nan 0.000 0.435 97 R N 2.539 122.880 120.500 -0.265 0.000 2.248 97 R HA 0.450 4.790 4.340 0.000 0.000 0.337 97 R C -1.409 174.691 176.300 -0.335 0.000 1.106 97 R CA -0.277 55.663 56.100 -0.268 0.000 0.959 97 R CB -0.073 30.040 30.300 -0.313 0.000 1.075 97 R HN 0.566 nan 8.270 nan 0.000 0.480 98 L N 2.441 123.554 121.223 -0.183 0.000 2.322 98 L HA 0.448 4.788 4.340 0.000 0.000 0.269 98 L C -0.529 176.312 176.870 -0.049 0.000 1.012 98 L CA -0.425 54.336 54.840 -0.132 0.000 0.815 98 L CB 1.801 43.828 42.059 -0.053 0.000 1.295 98 L HN 0.555 nan 8.230 nan 0.000 0.438 99 Q N 1.816 121.616 119.800 -0.000 0.000 2.374 99 Q HA 0.392 4.732 4.340 0.000 0.000 0.250 99 Q C -1.887 174.142 176.000 0.048 0.000 0.918 99 Q CA -0.322 55.489 55.803 0.013 0.000 0.778 99 Q CB 1.523 30.253 28.738 -0.014 0.000 1.328 99 Q HN 0.655 nan 8.270 nan 0.000 0.445 100 L N 6.165 127.417 121.223 0.048 0.000 2.313 100 L HA 0.464 4.804 4.340 0.000 0.000 0.282 100 L C -0.965 175.924 176.870 0.031 0.000 1.092 100 L CA -0.256 54.603 54.840 0.032 0.000 0.831 100 L CB 0.452 42.527 42.059 0.026 0.000 1.159 100 L HN 0.704 nan 8.230 nan 0.000 0.442 101 I N 3.983 124.554 120.570 0.001 0.000 2.378 101 I HA 0.204 4.374 4.170 0.000 0.000 0.291 101 I C -0.677 175.420 176.117 -0.034 0.000 0.992 101 I CA -0.784 60.534 61.300 0.029 0.000 1.154 101 I CB 1.470 39.490 38.000 0.034 0.000 1.315 101 I HN 0.530 nan 8.210 nan 0.000 0.448 102 H N 5.572 124.654 119.070 0.020 0.000 2.723 102 H HA 0.205 4.761 4.556 0.000 0.000 0.294 102 H C 0.628 175.965 175.328 0.015 0.000 1.079 102 H CA -0.143 55.915 56.048 0.017 0.000 1.411 102 H CB 1.080 30.850 29.762 0.014 0.000 1.439 102 H HN 0.456 nan 8.280 nan 0.000 0.474 103 K N 2.174 122.622 120.400 0.080 0.000 2.057 103 K HA -0.146 4.174 4.320 0.000 0.000 0.206 103 K C 1.544 178.182 176.600 0.064 0.000 1.050 103 K CA 1.485 57.806 56.287 0.056 0.000 0.935 103 K CB 0.174 32.692 32.500 0.029 0.000 0.715 103 K HN 0.719 nan 8.250 nan 0.000 0.439 104 D N 0.424 120.871 120.400 0.078 0.000 2.117 104 D HA -0.142 4.498 4.640 0.000 0.000 0.197 104 D C 1.541 177.873 176.300 0.053 0.000 0.987 104 D CA 1.407 55.443 54.000 0.060 0.000 0.829 104 D CB -0.390 40.447 40.800 0.061 0.000 0.961 104 D HN 0.026 nan 8.370 nan 0.000 0.460 105 T N -1.052 113.545 114.554 0.073 0.000 2.901 105 T HA 0.291 4.641 4.350 0.000 0.000 0.252 105 T C 1.585 176.308 174.700 0.037 0.000 1.035 105 T CA 1.703 63.823 62.100 0.033 0.000 1.142 105 T CB 0.041 68.899 68.868 -0.018 0.000 0.869 105 T HN 0.543 nan 8.240 nan 0.000 0.442 106 G N 0.888 109.729 108.800 0.068 0.000 2.176 106 G HA2 -0.183 3.777 3.960 0.000 0.000 0.232 106 G HA3 -0.183 3.777 3.960 0.000 0.000 0.232 106 G C 0.092 175.026 174.900 0.057 0.000 0.986 106 G CA -0.211 44.921 45.100 0.054 0.000 0.643 106 G HN 0.473 nan 8.290 nan 0.000 0.522 107 L N 0.666 121.930 121.223 0.068 0.000 2.456 107 L HA 0.495 4.835 4.340 0.000 0.000 0.272 107 L C 0.271 177.211 176.870 0.115 0.000 1.189 107 L CA -0.159 54.717 54.840 0.059 0.000 0.846 107 L CB 0.483 42.531 42.059 -0.017 0.000 1.111 107 L HN 0.111 nan 8.230 nan 0.000 0.475 108 I N 3.519 124.135 120.570 0.076 0.000 2.498 108 I HA 0.356 4.526 4.170 0.000 0.000 0.290 108 I C -0.409 175.745 176.117 0.061 0.000 1.032 108 I CA -0.721 60.620 61.300 0.070 0.000 1.073 108 I CB 1.773 39.795 38.000 0.036 0.000 1.251 108 I HN 0.376 nan 8.210 nan 0.000 0.426 109 K N 4.521 124.962 120.400 0.069 0.000 2.507 109 K HA 0.384 4.704 4.320 0.000 0.000 0.253 109 K C -0.654 175.966 176.600 0.033 0.000 0.969 109 K CA -0.540 55.779 56.287 0.053 0.000 0.908 109 K CB 1.763 34.308 32.500 0.076 0.000 1.127 109 K HN 0.580 nan 8.250 nan 0.000 0.437 110 E N 2.444 122.652 120.200 0.013 0.000 2.231 110 E HA 0.173 4.523 4.350 0.000 0.000 0.277 110 E C -1.201 175.399 176.600 -0.001 0.000 0.999 110 E CA -0.488 55.909 56.400 -0.006 0.000 0.827 110 E CB 1.033 30.717 29.700 -0.026 0.000 1.101 110 E HN 0.355 nan 8.360 nan 0.000 0.393 111 D N 2.429 122.827 120.400 -0.003 0.000 2.886 111 D HA 0.107 4.747 4.640 0.000 0.000 0.216 111 D C -1.398 174.913 176.300 0.018 0.000 1.256 111 D CA -0.509 53.500 54.000 0.016 0.000 0.844 111 D CB 1.471 42.297 40.800 0.042 0.000 1.669 111 D HN 0.324 nan 8.370 nan 0.000 0.513 112 E N 1.706 121.925 120.200 0.032 0.000 2.070 112 E HA 0.220 4.570 4.350 0.000 0.000 0.282 112 E C -0.270 176.465 176.600 0.226 0.000 1.104 112 E CA -0.248 56.201 56.400 0.082 0.000 0.876 112 E CB 1.142 30.843 29.700 0.001 0.000 1.055 112 E HN 0.132 nan 8.360 nan 0.000 0.401 113 V N 5.170 125.213 119.914 0.215 0.000 2.364 113 V HA 0.145 4.265 4.120 0.000 0.000 0.272 113 V C 0.259 176.480 176.094 0.212 0.000 1.036 113 V CA -0.853 61.574 62.300 0.212 0.000 0.880 113 V CB 0.159 32.055 31.823 0.121 0.000 0.991 113 V HN 0.454 nan 8.190 nan 0.000 0.460 114 F N 5.851 125.789 119.950 -0.020 0.000 2.543 114 F HA 0.307 4.834 4.527 0.000 0.000 0.375 114 F C 0.723 176.376 175.800 -0.244 0.000 1.075 114 F CA -0.222 57.497 58.000 -0.468 0.000 1.225 114 F CB 0.520 39.265 39.000 -0.425 0.000 1.099 114 F HN 0.406 nan 8.300 nan 0.000 0.561 115 L N 5.931 126.569 121.223 -0.976 0.000 2.906 115 L HA 0.452 4.792 4.340 0.000 0.000 0.255 115 L C 0.821 177.124 176.870 -0.945 0.000 1.166 115 L CA 0.260 54.685 54.840 -0.691 0.000 0.977 115 L CB -0.404 41.520 42.059 -0.224 0.000 1.313 115 L HN 1.007 nan 8.230 nan 0.000 0.549 116 G N -0.276 107.354 108.800 -1.949 0.000 2.342 116 G HA2 -0.094 3.866 3.960 0.000 0.000 0.220 116 G HA3 -0.094 3.866 3.960 0.000 0.000 0.220 116 G C -1.152 173.309 174.900 -0.732 0.000 1.243 116 G CA -0.890 43.488 45.100 -1.203 0.000 1.083 116 G HN 0.119 nan 8.290 nan 0.000 0.500 117 H N -0.323 118.729 119.070 -0.031 0.000 2.529 117 H HA 0.603 5.159 4.556 0.000 0.000 0.348 117 H C -0.343 175.007 175.328 0.037 0.000 1.079 117 H CA -0.469 55.611 56.048 0.054 0.000 1.198 117 H CB 1.655 31.475 29.762 0.097 0.000 1.521 117 H HN 0.427 nan 8.280 nan 0.000 0.514 118 L N 5.007 126.324 121.223 0.157 0.000 2.282 118 L HA 0.299 4.639 4.340 0.000 0.000 0.288 118 L C -2.239 174.685 176.870 0.090 0.000 1.033 118 L CA -1.932 52.992 54.840 0.140 0.000 0.807 118 L CB 1.639 43.778 42.059 0.133 0.000 1.209 118 L HN 0.280 nan 8.230 nan 0.000 0.423 119 P HA 0.135 nan 4.420 nan 0.000 0.268 119 P C -0.843 176.633 177.300 0.293 0.000 1.205 119 P CA 0.029 63.096 63.100 -0.055 0.000 0.771 119 P CB 0.590 31.914 31.700 -0.627 0.000 0.858 120 L N 2.549 123.909 121.223 0.228 0.000 2.334 120 L HA 0.524 4.864 4.340 0.000 0.000 0.275 120 L C 0.612 177.628 176.870 0.244 0.000 1.036 120 L CA -0.814 54.204 54.840 0.297 0.000 0.807 120 L CB 1.143 43.182 42.059 -0.032 0.000 1.231 120 L HN 0.353 nan 8.230 nan 0.000 0.438 121 M N 0.697 120.282 119.600 -0.026 0.000 2.368 121 M HA 0.369 4.849 4.480 0.000 0.000 0.311 121 M C -0.406 175.817 176.300 -0.129 0.000 1.168 121 M CA -0.094 54.886 55.300 -0.533 0.000 1.044 121 M CB 1.809 33.941 32.600 -0.780 0.000 1.506 121 M HN 0.573 nan 8.290 nan 0.000 0.475 122 T N 0.850 115.275 114.554 -0.216 0.000 2.940 122 T HA 0.198 4.548 4.350 0.000 0.000 0.288 122 T C 0.899 175.544 174.700 -0.090 0.000 1.033 122 T CA -0.692 61.343 62.100 -0.109 0.000 1.033 122 T CB 1.306 70.088 68.868 -0.143 0.000 1.079 122 T HN 0.733 nan 8.240 nan 0.000 0.496 123 E N 0.821 120.990 120.200 -0.051 0.000 2.401 123 E HA -0.218 4.132 4.350 0.000 0.000 0.199 123 E C 0.894 177.467 176.600 -0.044 0.000 1.023 123 E CA 1.024 57.403 56.400 -0.034 0.000 0.859 123 E CB 0.021 29.709 29.700 -0.019 0.000 0.780 123 E HN 0.503 nan 8.360 nan 0.000 0.523 124 D N 0.787 121.149 120.400 -0.064 0.000 2.224 124 D HA -0.066 4.574 4.640 0.000 0.000 0.205 124 D C 1.436 177.692 176.300 -0.072 0.000 0.965 124 D CA 1.678 55.641 54.000 -0.062 0.000 0.852 124 D CB 0.123 40.883 40.800 -0.068 0.000 0.947 124 D HN 0.415 nan 8.370 nan 0.000 0.494 125 G N 0.026 108.758 108.800 -0.113 0.000 2.176 125 G HA2 -0.216 3.744 3.960 0.000 0.000 0.232 125 G HA3 -0.216 3.744 3.960 0.000 0.000 0.232 125 G C 0.279 175.042 174.900 -0.228 0.000 0.986 125 G CA 0.597 45.609 45.100 -0.146 0.000 0.643 125 G HN 0.610 nan 8.290 nan 0.000 0.522 126 S N -0.414 115.150 115.700 -0.226 0.000 2.638 126 S HA 0.859 5.329 4.470 0.000 0.000 0.298 126 S C -0.391 174.010 174.600 -0.333 0.000 1.111 126 S CA -0.931 57.159 58.200 -0.183 0.000 1.027 126 S CB 1.919 65.080 63.200 -0.065 0.000 1.064 126 S HN 0.393 nan 8.310 nan 0.000 0.525 127 F N 0.290 120.232 119.950 -0.013 0.000 2.425 127 F HA 0.550 5.077 4.527 0.000 0.000 0.331 127 F C 0.174 175.977 175.800 0.005 0.000 1.085 127 F CA -1.070 56.931 58.000 0.001 0.000 1.028 127 F CB 1.188 40.175 39.000 -0.022 0.000 1.177 127 F HN 0.411 nan 8.300 nan 0.000 0.487 128 I N 4.644 125.340 120.570 0.210 0.000 2.307 128 I HA 0.342 4.512 4.170 0.000 0.000 0.289 128 I C -0.634 175.558 176.117 0.125 0.000 1.021 128 I CA -0.189 61.184 61.300 0.122 0.000 1.224 128 I CB 0.659 38.698 38.000 0.065 0.000 1.376 128 I HN 0.375 nan 8.210 nan 0.000 0.470 129 I N 6.300 126.914 120.570 0.073 0.000 2.418 129 I HA 0.262 4.432 4.170 0.000 0.000 0.287 129 I C -0.225 175.901 176.117 0.016 0.000 1.008 129 I CA -0.801 60.519 61.300 0.034 0.000 1.104 129 I CB 1.585 39.593 38.000 0.012 0.000 1.264 129 I HN 0.563 nan 8.210 nan 0.000 0.438 130 N N 5.171 123.873 118.700 0.004 0.000 2.702 130 N HA -0.234 4.506 4.740 0.000 0.000 0.255 130 N C 0.988 176.488 175.510 -0.017 0.000 0.983 130 N CA 1.414 54.456 53.050 -0.014 0.000 0.768 130 N CB -0.931 37.549 38.487 -0.013 0.000 0.918 130 N HN 1.145 nan 8.380 nan 0.000 0.540 131 G N -2.022 106.770 108.800 -0.013 0.000 2.396 131 G HA2 -0.253 3.707 3.960 0.000 0.000 0.242 131 G HA3 -0.253 3.707 3.960 0.000 0.000 0.242 131 G C 0.292 175.188 174.900 -0.007 0.000 1.069 131 G CA 0.579 45.668 45.100 -0.019 0.000 0.633 131 G HN 1.297 nan 8.290 nan 0.000 0.517 132 A N 0.884 123.706 122.820 0.002 0.000 2.350 132 A HA 0.565 4.885 4.320 0.000 0.000 0.293 132 A C 0.022 177.621 177.584 0.024 0.000 1.231 132 A CA 0.293 52.334 52.037 0.008 0.000 0.883 132 A CB 0.064 19.069 19.000 0.008 0.000 1.133 132 A HN 0.381 nan 8.150 nan 0.000 0.533 133 D N 1.335 121.746 120.400 0.018 0.000 2.455 133 D HA 0.402 5.042 4.640 0.000 0.000 0.241 133 D C 0.302 176.631 176.300 0.049 0.000 1.138 133 D CA 1.260 55.278 54.000 0.030 0.000 0.877 133 D CB 0.395 41.197 40.800 0.004 0.000 1.187 133 D HN 0.539 nan 8.370 nan 0.000 0.451 134 R N 1.018 121.575 120.500 0.096 0.000 2.604 134 R HA 0.607 4.947 4.340 0.000 0.000 0.270 134 R C -1.573 174.847 176.300 0.201 0.000 1.052 134 R CA -0.832 55.336 56.100 0.115 0.000 0.902 134 R CB 1.937 32.299 30.300 0.103 0.000 1.233 134 R HN 0.158 nan 8.270 nan 0.000 0.455 135 V N 3.746 123.744 119.914 0.140 0.000 2.735 135 V HA 0.542 4.662 4.120 0.000 0.000 0.310 135 V C -0.259 175.897 176.094 0.104 0.000 1.061 135 V CA -0.822 61.574 62.300 0.159 0.000 0.913 135 V CB 2.256 34.119 31.823 0.068 0.000 1.005 135 V HN 0.591 nan 8.190 nan 0.000 0.428 136 I N 3.229 123.878 120.570 0.131 0.000 2.336 136 I HA 0.407 4.577 4.170 0.000 0.000 0.292 136 I C -0.473 175.658 176.117 0.023 0.000 0.991 136 I CA -0.574 60.719 61.300 -0.011 0.000 1.227 136 I CB 1.813 39.735 38.000 -0.130 0.000 1.366 136 I HN 0.281 nan 8.210 nan 0.000 0.466 137 V N 5.668 125.577 119.914 -0.009 0.000 2.370 137 V HA 0.249 4.369 4.120 0.000 0.000 0.279 137 V C 0.046 176.149 176.094 0.015 0.000 1.029 137 V CA -0.575 61.730 62.300 0.009 0.000 0.870 137 V CB 1.545 33.368 31.823 0.000 0.000 0.984 137 V HN 0.830 nan 8.190 nan 0.000 0.451 138 S N 5.653 121.373 115.700 0.033 0.000 2.465 138 S HA 0.494 4.964 4.470 0.000 0.000 0.279 138 S C -0.272 174.343 174.600 0.025 0.000 1.201 138 S CA -0.847 57.376 58.200 0.038 0.000 1.053 138 S CB 1.301 64.534 63.200 0.055 0.000 0.953 138 S HN 0.642 nan 8.310 nan 0.000 0.488 333 G N -0.105 108.709 108.800 0.024 0.000 2.313 333 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 333 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 333 G C 0.391 175.307 174.900 0.026 0.000 1.023 333 G CA 0.447 45.559 45.100 0.021 0.000 0.626 333 G HN 1.227 nan 8.290 nan 0.000 0.503 334 R N 1.405 121.925 120.500 0.033 0.000 2.437 334 R HA 0.630 4.970 4.340 0.000 0.000 0.310 334 R C 0.329 176.664 176.300 0.059 0.000 0.955 334 R CA 0.024 56.148 56.100 0.040 0.000 0.851 334 R CB 1.634 31.956 30.300 0.036 0.000 1.161 334 R HN 0.322 nan 8.270 nan 0.000 0.446 335 T N -0.092 114.500 114.554 0.064 0.000 2.680 335 T HA -0.025 4.325 4.350 0.000 0.000 0.314 335 T C 1.576 176.356 174.700 0.133 0.000 1.045 335 T CA -0.361 61.792 62.100 0.089 0.000 1.025 335 T CB 0.733 69.654 68.868 0.087 0.000 1.000 335 T HN 0.320 nan 8.240 nan 0.000 0.535 336 V N 2.872 122.895 119.914 0.181 0.000 2.343 336 V HA -0.013 4.107 4.120 0.000 0.000 0.247 336 V C 2.859 179.162 176.094 0.349 0.000 1.051 336 V CA 2.385 64.858 62.300 0.288 0.000 1.036 336 V CB -1.514 30.495 31.823 0.311 0.000 0.654 336 V HN 1.074 nan 8.190 nan 0.000 0.451 337 G N 0.144 109.128 108.800 0.305 0.000 2.440 337 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 337 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 337 G C 1.391 176.331 174.900 0.066 0.000 1.154 337 G CA 1.026 46.255 45.100 0.214 0.000 0.767 337 G HN 0.651 nan 8.290 nan 0.000 0.552 338 E N 0.106 120.340 120.200 0.056 0.000 2.047 338 E HA -0.063 4.287 4.350 0.000 0.000 0.191 338 E C 2.458 179.047 176.600 -0.019 0.000 0.987 338 E CA 0.494 56.897 56.400 0.003 0.000 0.799 338 E CB -0.317 29.391 29.700 0.013 0.000 0.752 338 E HN 0.218 nan 8.360 nan 0.000 0.449 339 L N 1.161 122.405 121.223 0.034 0.000 1.997 339 L HA -0.235 4.105 4.340 0.000 0.000 0.216 339 L C 2.474 179.205 176.870 -0.232 0.000 1.074 339 L CA 1.784 56.638 54.840 0.024 0.000 0.763 339 L CB -0.779 41.411 42.059 0.220 0.000 0.890 339 L HN 0.310 nan 8.230 nan 0.000 0.434 340 M N -1.340 118.083 119.600 -0.295 0.000 2.099 340 M HA -0.138 4.342 4.480 0.000 0.000 0.262 340 M C 2.320 178.393 176.300 -0.378 0.000 1.067 340 M CA 2.050 56.942 55.300 -0.681 0.000 1.124 340 M CB -0.661 31.823 32.600 -0.194 0.000 1.353 340 M HN 0.259 nan 8.290 nan 0.000 0.410 341 A N 0.878 123.560 122.820 -0.230 0.000 1.884 341 A HA -0.259 4.061 4.320 0.000 0.000 0.219 341 A C 1.836 179.334 177.584 -0.143 0.000 1.197 341 A CA 2.326 54.235 52.037 -0.213 0.000 0.637 341 A CB -1.244 17.651 19.000 -0.175 0.000 0.827 341 A HN 0.608 nan 8.150 nan 0.000 0.450 342 D N -1.217 119.100 120.400 -0.138 0.000 2.116 342 D HA -0.190 4.450 4.640 0.000 0.000 0.193 342 D C 2.094 178.320 176.300 -0.124 0.000 0.998 342 D CA 1.973 55.908 54.000 -0.107 0.000 0.836 342 D CB -0.249 40.500 40.800 -0.085 0.000 0.951 342 D HN 0.517 nan 8.370 nan 0.000 0.449 343 Q N -0.078 119.592 119.800 -0.216 0.000 2.224 343 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 343 Q C 1.858 177.763 176.000 -0.158 0.000 0.970 343 Q CA 0.825 56.492 55.803 -0.226 0.000 0.865 343 Q CB -0.605 27.867 28.738 -0.442 0.000 0.922 343 Q HN 0.298 nan 8.270 nan 0.000 0.445 344 F N 0.325 120.094 119.950 -0.301 0.000 2.102 344 F HA -0.144 4.383 4.527 0.000 0.000 0.298 344 F C 1.987 177.641 175.800 -0.243 0.000 1.105 344 F CA 1.529 59.364 58.000 -0.276 0.000 1.239 344 F CB 0.028 38.834 39.000 -0.324 0.000 0.991 344 F HN 0.027 nan 8.300 nan 0.000 0.474 345 R N -0.390 120.100 120.500 -0.016 0.000 2.105 345 R HA -0.160 4.180 4.340 0.000 0.000 0.239 345 R C 2.060 178.280 176.300 -0.134 0.000 1.135 345 R CA 1.623 57.675 56.100 -0.081 0.000 0.967 345 R CB -0.895 29.371 30.300 -0.056 0.000 0.861 345 R HN 0.234 nan 8.270 nan 0.000 0.442 346 V N 0.219 120.056 119.914 -0.128 0.000 2.407 346 V HA -0.168 3.952 4.120 0.000 0.000 0.248 346 V C 2.348 178.344 176.094 -0.164 0.000 1.055 346 V CA 2.125 64.351 62.300 -0.124 0.000 1.049 346 V CB -0.831 30.933 31.823 -0.099 0.000 0.662 346 V HN 0.567 nan 8.190 nan 0.000 0.455 347 G N -0.679 107.979 108.800 -0.237 0.000 2.408 347 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 347 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 347 G C 1.520 176.222 174.900 -0.330 0.000 1.150 347 G CA 0.740 45.660 45.100 -0.298 0.000 0.776 347 G HN 0.412 nan 8.290 nan 0.000 0.542 348 L N 0.987 121.977 121.223 -0.388 0.000 2.131 348 L HA 0.332 4.672 4.340 0.000 0.000 0.206 348 L C 3.055 179.820 176.870 -0.175 0.000 1.087 348 L CA 1.602 56.265 54.840 -0.295 0.000 0.767 348 L CB -0.513 41.370 42.059 -0.293 0.000 0.917 348 L HN 0.225 nan 8.230 nan 0.000 0.441 349 A N -0.855 121.870 122.820 -0.158 0.000 1.969 349 A HA -0.144 4.176 4.320 0.000 0.000 0.218 349 A C 2.298 179.812 177.584 -0.117 0.000 1.169 349 A CA 1.042 53.003 52.037 -0.126 0.000 0.635 349 A CB -0.379 18.559 19.000 -0.103 0.000 0.810 349 A HN 0.312 nan 8.150 nan 0.000 0.445 350 R N -0.834 119.596 120.500 -0.118 0.000 2.075 350 R HA -0.085 4.255 4.340 0.000 0.000 0.232 350 R C 2.035 178.279 176.300 -0.093 0.000 1.126 350 R CA 1.333 57.375 56.100 -0.097 0.000 0.963 350 R CB -1.247 28.997 30.300 -0.095 0.000 0.858 350 R HN 0.538 nan 8.270 nan 0.000 0.435 351 L N 1.169 122.328 121.223 -0.107 0.000 2.083 351 L HA -0.025 4.315 4.340 0.000 0.000 0.209 351 L C 2.150 178.966 176.870 -0.090 0.000 1.083 351 L CA 1.893 56.683 54.840 -0.083 0.000 0.752 351 L CB -0.903 41.114 42.059 -0.071 0.000 0.899 351 L HN 0.137 nan 8.230 nan 0.000 0.433 352 A N -0.431 122.307 122.820 -0.136 0.000 1.978 352 A HA -0.213 4.107 4.320 0.000 0.000 0.220 352 A C 2.438 179.947 177.584 -0.125 0.000 1.170 352 A CA 1.670 53.597 52.037 -0.183 0.000 0.636 352 A CB -0.516 18.349 19.000 -0.226 0.000 0.810 352 A HN 0.520 nan 8.150 nan 0.000 0.448 353 R N -1.025 119.418 120.500 -0.095 0.000 2.070 353 R HA -0.109 4.231 4.340 0.000 0.000 0.233 353 R C 2.489 178.756 176.300 -0.056 0.000 1.137 353 R CA 1.208 57.266 56.100 -0.070 0.000 0.945 353 R CB -0.788 29.476 30.300 -0.059 0.000 0.845 353 R HN 0.532 nan 8.270 nan 0.000 0.430 354 G N 0.638 109.408 108.800 -0.051 0.000 2.476 354 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 354 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 354 G C 1.413 176.297 174.900 -0.027 0.000 1.164 354 G CA 1.084 46.164 45.100 -0.033 0.000 0.768 354 G HN 0.303 nan 8.290 nan 0.000 0.560 355 V N 0.734 120.627 119.914 -0.036 0.000 2.270 355 V HA -0.101 4.019 4.120 0.000 0.000 0.245 355 V C 2.768 178.841 176.094 -0.035 0.000 1.043 355 V CA 2.672 64.956 62.300 -0.026 0.000 1.014 355 V CB -0.434 31.370 31.823 -0.032 0.000 0.645 355 V HN 0.386 nan 8.190 nan 0.000 0.447 356 R N 0.447 120.913 120.500 -0.056 0.000 2.112 356 R HA -0.193 4.147 4.340 0.000 0.000 0.242 356 R C 2.242 178.521 176.300 -0.035 0.000 1.137 356 R CA 2.482 58.551 56.100 -0.052 0.000 0.944 356 R CB -0.748 29.513 30.300 -0.064 0.000 0.857 356 R HN 0.636 nan 8.270 nan 0.000 0.435 357 E N 0.058 120.239 120.200 -0.032 0.000 2.204 357 E HA -0.173 4.177 4.350 0.000 0.000 0.195 357 E C 1.908 178.499 176.600 -0.015 0.000 0.990 357 E CA 1.208 57.594 56.400 -0.023 0.000 0.821 357 E CB -0.033 29.654 29.700 -0.022 0.000 0.750 357 E HN 0.474 nan 8.360 nan 0.000 0.477 358 R N -0.514 119.979 120.500 -0.013 0.000 2.290 358 R HA 0.245 4.585 4.340 0.000 0.000 0.197 358 R C 2.099 178.396 176.300 -0.004 0.000 0.913 358 R CA 0.027 56.124 56.100 -0.005 0.000 1.040 358 R CB 0.034 30.335 30.300 0.001 0.000 0.992 358 R HN 0.081 nan 8.270 nan 0.000 0.500 359 M N 0.272 119.864 119.600 -0.012 0.000 2.686 359 M HA -0.054 4.426 4.480 0.000 0.000 0.246 359 M C 1.205 177.498 176.300 -0.012 0.000 1.096 359 M CA 0.915 56.206 55.300 -0.016 0.000 1.076 359 M CB 0.365 32.949 32.600 -0.028 0.000 1.504 359 M HN -0.012 nan 8.290 nan 0.000 0.524 360 V N -1.086 118.822 119.914 -0.009 0.000 2.721 360 V HA -0.020 4.100 4.120 0.000 0.000 0.236 360 V C 2.191 178.285 176.094 -0.001 0.000 1.116 360 V CA 0.643 62.939 62.300 -0.006 0.000 1.148 360 V CB -0.186 31.632 31.823 -0.009 0.000 0.886 360 V HN 0.340 nan 8.190 nan 0.000 0.490 361 M N 0.684 120.284 119.600 -0.001 0.000 2.175 361 M HA 0.074 4.554 4.480 0.000 0.000 0.264 361 M C 1.378 177.682 176.300 0.007 0.000 1.063 361 M CA 1.291 56.592 55.300 0.002 0.000 1.119 361 M CB -1.183 31.418 32.600 0.001 0.000 1.377 361 M HN 0.432 nan 8.290 nan 0.000 0.415 362 G N 0.202 109.007 108.800 0.008 0.000 2.616 362 G HA2 0.257 4.217 3.960 0.000 0.000 0.268 362 G HA3 0.257 4.217 3.960 0.000 0.000 0.268 362 G C -0.358 174.553 174.900 0.018 0.000 1.213 362 G CA -0.393 44.715 45.100 0.014 0.000 0.926 362 G HN 0.468 nan 8.290 nan 0.000 0.523 363 S N 0.599 116.313 115.700 0.025 0.000 2.434 363 S HA 0.384 4.854 4.470 0.000 0.000 0.318 363 S C -1.711 172.918 174.600 0.048 0.000 1.062 363 S CA -1.173 57.046 58.200 0.032 0.000 1.116 363 S CB 1.938 65.155 63.200 0.028 0.000 0.977 363 S HN 0.259 nan 8.310 nan 0.000 0.480 364 P HA -0.222 nan 4.420 nan 0.000 0.219 364 P C 0.511 177.917 177.300 0.175 0.000 1.153 364 P CA 1.695 64.852 63.100 0.094 0.000 0.865 364 P CB -0.130 31.629 31.700 0.099 0.000 0.788 365 D N -1.592 118.885 120.400 0.128 0.000 2.182 365 D HA -0.129 4.511 4.640 0.000 0.000 0.201 365 D C 1.495 177.841 176.300 0.078 0.000 0.986 365 D CA 1.821 55.877 54.000 0.092 0.000 0.847 365 D CB -0.824 39.998 40.800 0.037 0.000 0.942 365 D HN 0.328 nan 8.370 nan 0.000 0.467 366 T N -2.069 112.528 114.554 0.072 0.000 3.054 366 T HA 0.233 4.583 4.350 0.000 0.000 0.255 366 T C 0.474 175.215 174.700 0.068 0.000 1.035 366 T CA -0.471 61.664 62.100 0.058 0.000 0.941 366 T CB 0.043 68.934 68.868 0.039 0.000 1.026 366 T HN -0.120 nan 8.240 nan 0.000 0.533 367 L N 3.894 125.168 121.223 0.084 0.000 2.410 367 L HA 0.474 4.814 4.340 0.000 0.000 0.273 367 L C 0.797 177.712 176.870 0.075 0.000 1.152 367 L CA 0.572 55.450 54.840 0.064 0.000 0.855 367 L CB 0.721 42.804 42.059 0.040 0.000 1.129 367 L HN 0.441 nan 8.230 nan 0.000 0.463 368 T N 0.578 115.168 114.554 0.061 0.000 2.901 368 T HA 0.540 4.890 4.350 0.000 0.000 0.293 368 T C -2.167 172.570 174.700 0.061 0.000 1.084 368 T CA -1.701 60.437 62.100 0.064 0.000 1.008 368 T CB 1.970 70.875 68.868 0.061 0.000 1.170 368 T HN 0.309 nan 8.240 nan 0.000 0.509 369 P HA -0.084 nan 4.420 nan 0.000 0.215 369 P C 1.646 178.998 177.300 0.086 0.000 1.153 369 P CA 1.664 64.814 63.100 0.083 0.000 0.853 369 P CB -0.434 31.315 31.700 0.081 0.000 0.788 370 A N 0.944 123.811 122.820 0.078 0.000 1.859 370 A HA -0.235 4.085 4.320 0.000 0.000 0.217 370 A C 2.323 179.949 177.584 0.071 0.000 1.198 370 A CA 2.345 54.431 52.037 0.081 0.000 0.629 370 A CB -1.346 17.699 19.000 0.075 0.000 0.830 370 A HN 0.132 nan 8.150 nan 0.000 0.446 371 K N -0.555 119.881 120.400 0.060 0.000 2.063 371 K HA -0.069 4.251 4.320 0.000 0.000 0.208 371 K C 1.902 178.530 176.600 0.046 0.000 1.048 371 K CA 1.520 57.837 56.287 0.049 0.000 0.928 371 K CB -0.411 32.115 32.500 0.043 0.000 0.713 371 K HN 0.487 nan 8.250 nan 0.000 0.442 372 L N 0.839 122.092 121.223 0.050 0.000 2.131 372 L HA -0.087 4.253 4.340 0.000 0.000 0.210 372 L C 0.700 177.598 176.870 0.048 0.000 1.092 372 L CA 0.434 55.300 54.840 0.043 0.000 0.759 372 L CB -0.107 41.979 42.059 0.044 0.000 0.903 372 L HN -0.074 nan 8.230 nan 0.000 0.435 373 V N 1.168 121.124 119.914 0.070 0.000 2.406 373 V HA 0.162 4.282 4.120 0.000 0.000 0.272 373 V C -0.127 175.999 176.094 0.054 0.000 1.043 373 V CA -0.461 61.885 62.300 0.077 0.000 0.915 373 V CB 1.097 32.993 31.823 0.122 0.000 0.988 373 V HN 0.202 nan 8.190 nan 0.000 0.466 374 N N 2.831 121.550 118.700 0.031 0.000 2.408 374 N HA 0.211 4.951 4.740 0.000 0.000 0.280 374 N C 0.931 176.439 175.510 -0.002 0.000 1.002 374 N CA -0.025 53.037 53.050 0.020 0.000 0.907 374 N CB 2.033 40.527 38.487 0.011 0.000 1.161 374 N HN 0.635 nan 8.380 nan 0.000 0.488 375 S N 3.163 118.857 115.700 -0.010 0.000 2.558 375 S HA 0.082 4.552 4.470 0.000 0.000 0.217 375 S C 1.449 176.009 174.600 -0.067 0.000 0.975 375 S CA 0.034 58.197 58.200 -0.062 0.000 0.912 375 S CB 0.072 63.203 63.200 -0.114 0.000 0.776 375 S HN 0.551 nan 8.310 nan 0.000 0.526 376 R N 1.990 122.472 120.500 -0.031 0.000 2.094 376 R HA -0.052 4.288 4.340 0.000 0.000 0.239 376 R C -0.725 175.548 176.300 -0.045 0.000 1.137 376 R CA 2.051 58.137 56.100 -0.024 0.000 0.943 376 R CB -1.833 28.463 30.300 -0.007 0.000 0.850 376 R HN 0.420 nan 8.270 nan 0.000 0.433 377 P HA -0.167 nan 4.420 nan 0.000 0.215 377 P C 1.352 178.585 177.300 -0.113 0.000 1.157 377 P CA 0.881 63.936 63.100 -0.075 0.000 0.868 377 P CB -0.060 31.592 31.700 -0.080 0.000 0.788 378 L N 0.577 121.704 121.223 -0.161 0.000 1.970 378 L HA -0.205 4.135 4.340 0.000 0.000 0.212 378 L C 2.106 178.877 176.870 -0.165 0.000 1.071 378 L CA 2.016 56.707 54.840 -0.249 0.000 0.751 378 L CB -1.577 40.275 42.059 -0.346 0.000 0.889 378 L HN -0.071 nan 8.230 nan 0.000 0.432 379 E N -0.362 119.768 120.200 -0.117 0.000 2.070 379 E HA -0.285 4.065 4.350 0.000 0.000 0.197 379 E C 2.129 178.727 176.600 -0.003 0.000 1.004 379 E CA 1.434 57.806 56.400 -0.047 0.000 0.805 379 E CB -0.425 29.256 29.700 -0.032 0.000 0.744 379 E HN 0.693 nan 8.360 nan 0.000 0.451 380 A N 1.275 124.085 122.820 -0.018 0.000 1.898 380 A HA -0.073 4.247 4.320 0.000 0.000 0.216 380 A C 2.384 179.969 177.584 0.002 0.000 1.181 380 A CA 1.607 53.644 52.037 0.000 0.000 0.620 380 A CB -0.632 18.362 19.000 -0.011 0.000 0.819 380 A HN 0.298 nan 8.150 nan 0.000 0.442 381 A N -0.630 122.171 122.820 -0.032 0.000 1.902 381 A HA -0.015 4.305 4.320 0.000 0.000 0.217 381 A C 1.952 179.542 177.584 0.011 0.000 1.181 381 A CA 1.683 53.699 52.037 -0.035 0.000 0.623 381 A CB -0.533 18.409 19.000 -0.097 0.000 0.818 381 A HN 0.390 nan 8.150 nan 0.000 0.443 382 L N -0.603 120.635 121.223 0.026 0.000 2.201 382 L HA -0.030 4.310 4.340 0.000 0.000 0.212 382 L C 2.504 179.534 176.870 0.267 0.000 1.105 382 L CA 1.521 56.451 54.840 0.149 0.000 0.775 382 L CB -0.722 41.441 42.059 0.173 0.000 0.913 382 L HN 0.353 nan 8.230 nan 0.000 0.440 383 R N -1.002 119.599 120.500 0.168 0.000 2.075 383 R HA -0.085 4.255 4.340 0.000 0.000 0.226 383 R C 2.142 178.517 176.300 0.126 0.000 1.114 383 R CA 0.643 56.841 56.100 0.164 0.000 0.972 383 R CB 0.015 30.374 30.300 0.100 0.000 0.869 383 R HN 0.248 nan 8.270 nan 0.000 0.437 384 E N 0.166 120.416 120.200 0.083 0.000 2.085 384 E HA -0.219 4.131 4.350 0.000 0.000 0.194 384 E C 1.645 178.266 176.600 0.036 0.000 0.994 384 E CA 1.099 57.528 56.400 0.048 0.000 0.801 384 E CB -0.235 29.485 29.700 0.033 0.000 0.743 384 E HN 0.178 nan 8.360 nan 0.000 0.453 385 F N 0.618 120.491 119.950 -0.128 0.000 2.025 385 F HA -0.254 4.273 4.527 0.000 0.000 0.297 385 F C 2.100 177.692 175.800 -0.348 0.000 1.132 385 F CA 1.643 59.469 58.000 -0.289 0.000 1.191 385 F CB -0.663 38.068 39.000 -0.448 0.000 0.963 385 F HN -0.058 nan 8.300 nan 0.000 0.481 386 F N 0.223 120.080 119.950 -0.155 0.000 2.259 386 F HA -0.077 4.450 4.527 0.000 0.000 0.298 386 F C 2.642 178.315 175.800 -0.211 0.000 1.088 386 F CA 1.211 59.020 58.000 -0.319 0.000 1.358 386 F CB -1.322 37.549 39.000 -0.215 0.000 1.040 386 F HN -0.103 nan 8.300 nan 0.000 0.505 387 S N -0.054 115.671 115.700 0.042 0.000 2.372 387 S HA -0.188 4.282 4.470 0.000 0.000 0.227 387 S C 0.951 175.527 174.600 -0.039 0.000 1.044 387 S CA 1.100 59.307 58.200 0.012 0.000 1.050 387 S CB -0.512 62.698 63.200 0.018 0.000 0.901 387 S HN 0.242 nan 8.310 nan 0.000 0.447 388 R N 1.954 122.401 120.500 -0.089 0.000 2.288 388 R HA 0.348 4.688 4.340 0.000 0.000 0.330 388 R C 0.037 176.227 176.300 -0.183 0.000 1.069 388 R CA -0.026 56.004 56.100 -0.118 0.000 0.941 388 R CB 0.373 30.597 30.300 -0.127 0.000 0.998 388 R HN 0.461 nan 8.270 nan 0.000 0.452 389 S N 1.708 117.340 115.700 -0.114 0.000 2.755 389 S HA 0.307 4.777 4.470 0.000 0.000 0.286 389 S C -1.412 173.160 174.600 -0.047 0.000 1.207 389 S CA -1.095 57.043 58.200 -0.104 0.000 0.892 389 S CB 1.925 65.080 63.200 -0.074 0.000 1.240 389 S HN 0.594 nan 8.310 nan 0.000 0.525 390 Q N 0.186 119.976 119.800 -0.018 0.000 2.309 390 Q HA 0.573 4.913 4.340 0.000 0.000 0.273 390 Q C -1.982 174.023 176.000 0.009 0.000 1.040 390 Q CA -0.881 54.918 55.803 -0.008 0.000 0.834 390 Q CB 1.506 30.237 28.738 -0.012 0.000 1.345 390 Q HN 0.661 nan 8.270 nan 0.000 0.414 391 L N 3.368 124.595 121.223 0.006 0.000 2.500 391 L HA 0.141 4.481 4.340 0.000 0.000 0.272 391 L C 0.755 177.631 176.870 0.009 0.000 1.149 391 L CA 0.421 55.268 54.840 0.011 0.000 0.897 391 L CB 0.670 42.731 42.059 0.005 0.000 1.178 391 L HN 0.783 nan 8.230 nan 0.000 0.473 392 S N 0.000 115.708 115.700 0.014 0.000 2.498 392 S HA 0.000 4.470 4.470 0.000 0.000 0.327 392 S CA 0.000 58.206 58.200 0.010 0.000 1.107 392 S CB 0.000 63.205 63.200 0.008 0.000 0.593 392 S HN 0.000 nan 8.310 nan 0.000 0.517