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 3ge5_1_B DATA FIRST_RESID 5 DATA SEQUENCE PQDFRLIEDF FRTRRSVRKF IDRPVEEEKL XAILEAGRIA PSAHNYQPWH DATA SEQUENCE FLVVREEEGR KRLAPCSQQP WFPGAPIYII TLGDHQRAWK RGAGDSVDID DATA SEQUENCE TSIAXTYXXL EAHSLGLGCT WVCAFDQALC SEIFDIPSHX TPVSILALGY DATA SEQUENCE GDPTVPPREA FNRKTIEEVV SFEKL 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.343 177.300 0.072 0.000 1.155 5 P CA 0.000 63.120 63.100 0.034 0.000 0.800 5 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 6 Q N 1.067 120.889 119.800 0.036 0.000 2.047 6 Q HA -0.244 4.097 4.340 0.001 0.000 0.211 6 Q C 0.967 176.992 176.000 0.042 0.000 1.005 6 Q CA 2.961 58.781 55.803 0.030 0.000 0.866 6 Q CB -1.312 27.435 28.738 0.015 0.000 0.938 6 Q HN 0.810 nan 8.270 nan 0.000 0.414 7 D N -2.682 117.755 120.400 0.062 0.000 2.440 7 D HA 0.240 4.880 4.640 0.001 0.000 0.216 7 D C -0.301 176.063 176.300 0.106 0.000 1.150 7 D CA -0.650 53.385 54.000 0.059 0.000 0.832 7 D CB -0.316 40.511 40.800 0.045 0.000 0.992 7 D HN 0.414 nan 8.370 nan 0.000 0.502 8 F N 2.527 122.452 119.950 -0.042 0.000 2.445 8 F HA 0.397 4.924 4.527 0.001 0.000 0.359 8 F C 0.073 175.837 175.800 -0.059 0.000 1.101 8 F CA -1.040 56.929 58.000 -0.053 0.000 1.177 8 F CB 0.478 39.433 39.000 -0.075 0.000 1.110 8 F HN -0.288 nan 8.300 nan 0.000 0.522 9 R N 6.583 126.778 120.500 -0.508 0.000 2.387 9 R HA 0.273 4.613 4.340 0.001 0.000 0.314 9 R C 0.653 176.544 176.300 -0.681 0.000 0.958 9 R CA -0.888 54.938 56.100 -0.457 0.000 0.846 9 R CB 1.794 31.968 30.300 -0.211 0.000 1.147 9 R HN 0.728 nan 8.270 nan 0.000 0.447 10 L N 3.624 124.486 121.223 -0.602 0.000 2.083 10 L HA -0.122 4.219 4.340 0.001 0.000 0.209 10 L C 1.580 178.154 176.870 -0.493 0.000 1.083 10 L CA 1.864 56.312 54.840 -0.654 0.000 0.752 10 L CB -0.160 41.549 42.059 -0.584 0.000 0.899 10 L HN 0.717 nan 8.230 nan 0.000 0.433 11 I N -0.985 119.456 120.570 -0.215 0.000 2.141 11 I HA -0.228 3.942 4.170 0.001 0.000 0.236 11 I C 2.297 178.407 176.117 -0.011 0.000 1.071 11 I CA 1.181 62.501 61.300 0.034 0.000 1.345 11 I CB -0.241 37.816 38.000 0.095 0.000 1.066 11 I HN 0.149 nan 8.210 nan 0.000 0.406 12 E N 0.677 120.841 120.200 -0.061 0.000 2.106 12 E HA -0.186 4.165 4.350 0.001 0.000 0.192 12 E C 1.168 177.750 176.600 -0.029 0.000 0.984 12 E CA 1.128 57.501 56.400 -0.045 0.000 0.806 12 E CB -0.020 29.654 29.700 -0.043 0.000 0.750 12 E HN 0.410 nan 8.360 nan 0.000 0.458 13 D N -1.819 118.547 120.400 -0.057 0.000 2.369 13 D HA 0.097 4.737 4.640 0.001 0.000 0.211 13 D C 0.420 176.843 176.300 0.206 0.000 1.077 13 D CA 0.172 54.205 54.000 0.056 0.000 0.842 13 D CB 0.510 41.354 40.800 0.073 0.000 0.947 13 D HN 0.102 nan 8.370 nan 0.000 0.509 14 F N -0.973 118.939 119.950 -0.063 0.000 1.832 14 F HA 0.110 4.638 4.527 0.001 0.000 0.236 14 F C 1.184 177.079 175.800 0.158 0.000 1.180 14 F CA -0.125 57.903 58.000 0.048 0.000 1.297 14 F CB -0.164 38.757 39.000 -0.132 0.000 1.748 14 F HN -0.325 nan 8.300 nan 0.000 0.453 15 F N 2.056 121.982 119.950 -0.039 0.000 2.069 15 F HA -0.093 4.435 4.527 0.001 0.000 0.298 15 F C 2.418 178.088 175.800 -0.218 0.000 1.113 15 F CA 1.429 59.326 58.000 -0.171 0.000 1.214 15 F CB -0.998 37.975 39.000 -0.044 0.000 0.978 15 F HN -0.061 nan 8.300 nan 0.000 0.474 16 R N 0.092 120.615 120.500 0.039 0.000 2.235 16 R HA -0.046 4.294 4.340 0.001 0.000 0.213 16 R C 1.977 178.189 176.300 -0.146 0.000 1.059 16 R CA 1.400 57.419 56.100 -0.135 0.000 0.997 16 R CB -1.647 28.550 30.300 -0.172 0.000 0.884 16 R HN 0.449 nan 8.270 nan 0.000 0.462 17 T N -2.304 112.220 114.554 -0.051 0.000 3.088 17 T HA 0.055 4.405 4.350 0.001 0.000 0.259 17 T C 1.067 175.738 174.700 -0.048 0.000 1.122 17 T CA -0.078 62.030 62.100 0.014 0.000 1.095 17 T CB 0.254 69.204 68.868 0.138 0.000 0.930 17 T HN -0.018 nan 8.240 nan 0.000 0.508 18 R N 1.611 121.879 120.500 -0.385 0.000 2.234 18 R HA 0.336 4.676 4.340 0.001 0.000 0.324 18 R C -0.644 175.502 176.300 -0.256 0.000 1.054 18 R CA -0.540 55.185 56.100 -0.625 0.000 0.912 18 R CB 0.393 30.079 30.300 -1.024 0.000 1.030 18 R HN 0.134 nan 8.270 nan 0.000 0.455 19 R N 1.769 122.174 120.500 -0.159 0.000 2.854 19 R HA 0.290 4.630 4.340 0.001 0.000 0.271 19 R C -0.475 175.769 176.300 -0.095 0.000 0.996 19 R CA -0.938 55.112 56.100 -0.084 0.000 0.961 19 R CB 1.943 32.213 30.300 -0.050 0.000 1.182 19 R HN 0.588 nan 8.270 nan 0.000 0.479 20 S N 0.541 116.192 115.700 -0.083 0.000 2.537 20 S HA 0.135 4.606 4.470 0.001 0.000 0.286 20 S C 0.074 174.567 174.600 -0.180 0.000 1.299 20 S CA -0.316 57.819 58.200 -0.108 0.000 1.067 20 S CB 0.418 63.552 63.200 -0.109 0.000 0.864 20 S HN 0.221 nan 8.310 nan 0.000 0.494 21 V N 5.116 124.905 119.914 -0.208 0.000 2.448 21 V HA 0.405 4.525 4.120 0.001 0.000 0.295 21 V C 0.686 176.452 176.094 -0.547 0.000 1.025 21 V CA -0.556 61.538 62.300 -0.342 0.000 0.859 21 V CB 1.577 33.230 31.823 -0.283 0.000 0.988 21 V HN 0.880 nan 8.190 nan 0.000 0.431 22 R N 2.188 122.277 120.500 -0.685 0.000 2.487 22 R HA 0.307 4.648 4.340 0.001 0.000 0.272 22 R C -0.101 175.936 176.300 -0.438 0.000 0.928 22 R CA -0.237 55.429 56.100 -0.724 0.000 1.077 22 R CB 0.764 30.459 30.300 -1.008 0.000 1.265 22 R HN 0.370 nan 8.270 nan 0.000 0.537 23 K N 1.010 121.001 120.400 -0.682 0.000 2.376 23 K HA 0.378 4.699 4.320 0.001 0.000 0.257 23 K C -1.134 175.086 176.600 -0.633 0.000 0.939 23 K CA -0.326 55.725 56.287 -0.392 0.000 0.809 23 K CB 1.711 34.103 32.500 -0.179 0.000 1.121 23 K HN -0.176 nan 8.250 nan 0.000 0.425 24 F N 2.354 122.333 119.950 0.047 0.000 2.577 24 F HA 0.509 5.037 4.527 0.001 0.000 0.318 24 F C 0.917 176.745 175.800 0.047 0.000 1.065 24 F CA -1.270 56.755 58.000 0.042 0.000 0.929 24 F CB 1.216 40.230 39.000 0.025 0.000 1.237 24 F HN 0.352 nan 8.300 nan 0.000 0.468 25 I N -1.619 119.095 120.570 0.240 0.000 3.078 25 I HA 0.470 4.641 4.170 0.001 0.000 0.318 25 I C 0.253 176.460 176.117 0.150 0.000 1.016 25 I CA -0.621 60.771 61.300 0.152 0.000 1.130 25 I CB 0.824 38.883 38.000 0.098 0.000 1.397 25 I HN 0.422 nan 8.210 nan 0.000 0.570 26 D N 0.570 121.024 120.400 0.089 0.000 2.348 26 D HA -0.033 4.608 4.640 0.001 0.000 0.216 26 D C 0.867 177.204 176.300 0.063 0.000 0.970 26 D CA 0.609 54.649 54.000 0.066 0.000 0.889 26 D CB -0.150 40.673 40.800 0.039 0.000 0.912 26 D HN 0.427 nan 8.370 nan 0.000 0.524 27 R N 1.739 122.279 120.500 0.066 0.000 2.502 27 R HA 0.045 4.386 4.340 0.001 0.000 0.292 27 R C -2.351 174.031 176.300 0.136 0.000 0.998 27 R CA -0.988 55.130 56.100 0.030 0.000 1.056 27 R CB 0.376 30.588 30.300 -0.148 0.000 0.939 27 R HN -0.138 nan 8.270 nan 0.000 0.411 28 P HA -0.011 nan 4.420 nan 0.000 0.268 28 P C -0.928 176.489 177.300 0.194 0.000 1.205 28 P CA -0.270 62.888 63.100 0.096 0.000 0.771 28 P CB 0.708 32.437 31.700 0.047 0.000 0.858 29 V N 3.438 123.421 119.914 0.116 0.000 2.455 29 V HA 0.050 4.171 4.120 0.001 0.000 0.273 29 V C 0.690 176.816 176.094 0.054 0.000 1.045 29 V CA -0.205 62.140 62.300 0.076 0.000 0.976 29 V CB -0.080 31.683 31.823 -0.099 0.000 0.993 29 V HN 0.523 nan 8.190 nan 0.000 0.475 30 E N 3.093 123.346 120.200 0.088 0.000 2.452 30 E HA -0.028 4.322 4.350 0.001 0.000 0.261 30 E C 1.031 177.634 176.600 0.004 0.000 0.987 30 E CA 0.140 56.568 56.400 0.045 0.000 0.926 30 E CB 0.474 30.207 29.700 0.056 0.000 0.934 30 E HN 0.707 nan 8.360 nan 0.000 0.452 31 E N 2.900 123.100 120.200 -0.001 0.000 2.097 31 E HA -0.282 4.069 4.350 0.001 0.000 0.196 31 E C 1.487 178.075 176.600 -0.019 0.000 1.000 31 E CA 1.912 58.304 56.400 -0.013 0.000 0.804 31 E CB 0.083 29.779 29.700 -0.007 0.000 0.740 31 E HN 0.635 nan 8.360 nan 0.000 0.454 32 E N 0.702 120.895 120.200 -0.012 0.000 2.153 32 E HA -0.233 4.118 4.350 0.001 0.000 0.194 32 E C 1.802 178.385 176.600 -0.027 0.000 0.988 32 E CA 1.187 57.577 56.400 -0.016 0.000 0.811 32 E CB -0.310 29.384 29.700 -0.009 0.000 0.746 32 E HN 0.288 nan 8.360 nan 0.000 0.466 33 K N 0.295 120.678 120.400 -0.028 0.000 2.031 33 K HA -0.011 4.310 4.320 0.001 0.000 0.205 33 K C 1.460 178.016 176.600 -0.074 0.000 1.049 33 K CA 0.101 56.358 56.287 -0.048 0.000 0.939 33 K CB -0.278 32.190 32.500 -0.053 0.000 0.717 33 K HN 0.038 nan 8.250 nan 0.000 0.438 37 I N 1.136 121.641 120.570 -0.108 0.000 2.163 37 I HA -0.265 3.906 4.170 0.001 0.000 0.243 37 I C 2.357 178.336 176.117 -0.231 0.000 1.085 37 I CA 1.807 63.017 61.300 -0.150 0.000 1.347 37 I CB -0.287 37.617 38.000 -0.160 0.000 1.044 37 I HN 0.379 nan 8.210 nan 0.000 0.408 38 L N 0.202 121.283 121.223 -0.237 0.000 2.083 38 L HA -0.220 4.121 4.340 0.001 0.000 0.209 38 L C 2.590 179.313 176.870 -0.245 0.000 1.083 38 L CA 1.244 55.889 54.840 -0.324 0.000 0.752 38 L CB -0.567 41.373 42.059 -0.198 0.000 0.899 38 L HN 0.235 nan 8.230 nan 0.000 0.433 39 E N 0.658 120.784 120.200 -0.124 0.000 2.077 39 E HA -0.217 4.134 4.350 0.001 0.000 0.193 39 E C 2.142 178.716 176.600 -0.044 0.000 0.989 39 E CA 1.516 57.885 56.400 -0.052 0.000 0.800 39 E CB -0.114 29.572 29.700 -0.024 0.000 0.746 39 E HN 0.367 nan 8.360 nan 0.000 0.452 40 A N 0.280 123.062 122.820 -0.064 0.000 1.908 40 A HA -0.084 4.237 4.320 0.001 0.000 0.218 40 A C 2.497 180.066 177.584 -0.026 0.000 1.181 40 A CA 1.929 53.977 52.037 0.019 0.000 0.627 40 A CB -1.466 17.539 19.000 0.008 0.000 0.818 40 A HN 0.432 nan 8.150 nan 0.000 0.445 41 G N -0.650 107.966 108.800 -0.306 0.000 2.446 41 G HA2 -0.293 3.667 3.960 0.001 0.000 0.217 41 G HA3 -0.293 3.667 3.960 0.001 0.000 0.217 41 G C 1.737 176.424 174.900 -0.354 0.000 1.168 41 G CA 1.122 45.867 45.100 -0.592 0.000 0.771 41 G HN 0.579 nan 8.290 nan 0.000 0.551 42 R N 0.717 121.166 120.500 -0.084 0.000 2.105 42 R HA -0.063 4.278 4.340 0.001 0.000 0.239 42 R C 2.529 178.969 176.300 0.233 0.000 1.135 42 R CA 1.708 57.940 56.100 0.220 0.000 0.967 42 R CB -0.387 30.026 30.300 0.189 0.000 0.861 42 R HN 0.589 nan 8.270 nan 0.000 0.442 43 I N -1.748 118.893 120.570 0.119 0.000 3.793 43 I HA 0.304 4.475 4.170 0.001 0.000 0.315 43 I C 0.523 176.690 176.117 0.083 0.000 1.275 43 I CA -0.296 61.089 61.300 0.142 0.000 1.214 43 I CB -0.034 38.049 38.000 0.139 0.000 1.018 43 I HN -0.032 nan 8.210 nan 0.000 0.439 44 A N 3.577 126.327 122.820 -0.117 0.000 2.520 44 A HA 0.356 4.676 4.320 0.001 0.000 0.235 44 A C -2.033 175.561 177.584 0.017 0.000 1.065 44 A CA -0.723 51.001 52.037 -0.522 0.000 0.764 44 A CB -0.654 17.860 19.000 -0.810 0.000 1.002 44 A HN 0.301 nan 8.150 nan 0.000 0.502 45 P HA 0.404 nan 4.420 nan 0.000 0.276 45 P C -0.537 176.865 177.300 0.171 0.000 1.252 45 P CA -0.136 63.009 63.100 0.075 0.000 0.802 45 P CB 1.276 32.991 31.700 0.026 0.000 1.035 46 S N -1.495 114.241 115.700 0.061 0.000 2.565 46 S HA 0.640 5.111 4.470 0.001 0.000 0.269 46 S C -0.732 173.805 174.600 -0.105 0.000 1.153 46 S CA -0.986 57.220 58.200 0.009 0.000 0.835 46 S CB 0.793 63.875 63.200 -0.196 0.000 1.122 46 S HN 0.585 nan 8.310 nan 0.000 0.462 47 A N 2.124 124.881 122.820 -0.106 0.000 2.561 47 A HA 0.360 4.681 4.320 0.001 0.000 0.251 47 A C 1.090 178.451 177.584 -0.372 0.000 1.062 47 A CA 0.729 52.602 52.037 -0.272 0.000 0.761 47 A CB -1.085 17.811 19.000 -0.174 0.000 0.986 47 A HN 1.618 nan 8.150 nan 0.000 0.510 48 H N 1.305 119.998 119.070 -0.629 0.000 3.047 48 H HA -0.221 4.335 4.556 0.001 0.000 0.263 48 H C 0.851 175.819 175.328 -0.599 0.000 1.168 48 H CA 1.447 57.038 56.048 -0.762 0.000 1.152 48 H CB -1.227 27.741 29.762 -1.325 0.000 1.278 48 H HN 1.192 nan 8.280 nan 0.000 0.339 49 N N -0.985 117.563 118.700 -0.254 0.000 2.696 49 N HA -0.235 4.506 4.740 0.001 0.000 0.249 49 N C 0.392 175.883 175.510 -0.030 0.000 1.090 49 N CA 1.262 54.241 53.050 -0.118 0.000 0.716 49 N CB -1.414 37.042 38.487 -0.051 0.000 1.020 49 N HN 0.440 nan 8.380 nan 0.000 0.548 50 Y N 0.047 120.294 120.300 -0.089 0.000 2.516 50 Y HA 0.109 4.660 4.550 0.001 0.000 0.291 50 Y C 1.133 176.828 175.900 -0.340 0.000 1.131 50 Y CA 1.082 59.098 58.100 -0.140 0.000 1.281 50 Y CB -0.229 38.189 38.460 -0.071 0.000 1.013 50 Y HN 0.328 nan 8.280 nan 0.000 0.554 51 Q N -0.193 119.323 119.800 -0.475 0.000 2.453 51 Q HA -0.184 4.157 4.340 0.001 0.000 0.330 51 Q C -2.283 173.047 176.000 -1.117 0.000 1.417 51 Q CA 0.246 55.289 55.803 -1.266 0.000 0.902 51 Q CB -1.167 27.116 28.738 -0.758 0.000 1.154 51 Q HN 0.331 nan 8.270 nan 0.000 0.395 52 P HA 0.012 nan 4.420 nan 0.000 0.226 52 P C -0.939 176.268 177.300 -0.155 0.000 1.758 52 P CA 0.301 63.223 63.100 -0.297 0.000 0.896 52 P CB -0.701 30.932 31.700 -0.111 0.000 1.784 53 W N -0.618 120.617 121.300 -0.108 0.000 2.975 53 W HA 0.721 5.382 4.660 0.001 0.000 0.342 53 W C -1.443 174.855 176.519 -0.367 0.000 1.168 53 W CA -1.472 55.726 57.345 -0.246 0.000 1.141 53 W CB 0.298 29.573 29.460 -0.309 0.000 1.445 53 W HN -0.017 nan 8.180 nan 0.000 0.560 54 H N 0.361 119.267 119.070 -0.273 0.000 2.954 54 H HA 0.560 5.117 4.556 0.001 0.000 0.361 54 H C -1.909 173.135 175.328 -0.473 0.000 1.122 54 H CA -1.163 54.658 56.048 -0.377 0.000 1.217 54 H CB 1.220 30.895 29.762 -0.145 0.000 1.776 54 H HN 0.289 nan 8.280 nan 0.000 0.533 55 F N 4.946 124.712 119.950 -0.306 0.000 2.361 55 F HA 0.286 4.814 4.527 0.001 0.000 0.364 55 F C -0.644 175.044 175.800 -0.187 0.000 1.117 55 F CA -0.974 56.899 58.000 -0.211 0.000 1.071 55 F CB 0.900 39.762 39.000 -0.230 0.000 1.188 55 F HN 0.288 nan 8.300 nan 0.000 0.464 56 L N 5.444 126.697 121.223 0.050 0.000 2.264 56 L HA 0.563 4.904 4.340 0.001 0.000 0.287 56 L C -0.749 176.084 176.870 -0.061 0.000 1.039 56 L CA -0.519 54.316 54.840 -0.008 0.000 0.829 56 L CB 0.695 42.706 42.059 -0.079 0.000 1.211 56 L HN 0.341 nan 8.230 nan 0.000 0.427 57 V N 6.124 126.018 119.914 -0.033 0.000 2.461 57 V HA 0.372 4.493 4.120 0.001 0.000 0.275 57 V C -0.061 176.015 176.094 -0.030 0.000 1.047 57 V CA -0.455 61.822 62.300 -0.039 0.000 0.955 57 V CB 1.419 33.224 31.823 -0.031 0.000 0.988 57 V HN 0.501 nan 8.190 nan 0.000 0.471 58 V N 6.924 126.833 119.914 -0.009 0.000 2.380 58 V HA 0.486 4.606 4.120 0.001 0.000 0.286 58 V C 0.554 176.703 176.094 0.091 0.000 1.015 58 V CA -0.510 61.823 62.300 0.054 0.000 0.834 58 V CB 1.204 33.053 31.823 0.042 0.000 1.009 58 V HN 1.023 nan 8.190 nan 0.000 0.428 59 R N 2.155 122.686 120.500 0.051 0.000 2.582 59 R HA 0.407 4.748 4.340 0.001 0.000 0.285 59 R C 0.101 176.415 176.300 0.023 0.000 0.940 59 R CA -0.494 55.612 56.100 0.010 0.000 1.072 59 R CB 0.735 31.008 30.300 -0.044 0.000 1.527 59 R HN 0.545 nan 8.270 nan 0.000 0.538 60 E N 1.587 121.815 120.200 0.046 0.000 2.349 60 E HA 0.074 4.424 4.350 0.001 0.000 0.262 60 E C 0.112 176.746 176.600 0.057 0.000 1.088 60 E CA -0.568 55.858 56.400 0.043 0.000 0.899 60 E CB 1.042 30.768 29.700 0.043 0.000 1.044 60 E HN 0.067 nan 8.360 nan 0.000 0.420 61 E N 1.520 121.746 120.200 0.043 0.000 2.110 61 E HA -0.242 4.109 4.350 0.001 0.000 0.193 61 E C 1.735 178.366 176.600 0.051 0.000 0.988 61 E CA 1.198 57.626 56.400 0.046 0.000 0.804 61 E CB -0.028 29.692 29.700 0.033 0.000 0.745 61 E HN 0.622 nan 8.360 nan 0.000 0.458 62 E N 0.003 120.231 120.200 0.045 0.000 2.051 62 E HA -0.143 4.207 4.350 0.001 0.000 0.192 62 E C 2.121 178.753 176.600 0.053 0.000 0.991 62 E CA 1.320 57.742 56.400 0.037 0.000 0.799 62 E CB -0.313 29.404 29.700 0.028 0.000 0.748 62 E HN 0.237 nan 8.360 nan 0.000 0.449 63 G N 0.703 109.559 108.800 0.094 0.000 2.421 63 G HA2 -0.267 3.694 3.960 0.001 0.000 0.216 63 G HA3 -0.267 3.694 3.960 0.001 0.000 0.216 63 G C 1.647 176.652 174.900 0.175 0.000 1.171 63 G CA 0.748 45.952 45.100 0.173 0.000 0.775 63 G HN 0.170 nan 8.290 nan 0.000 0.543 64 R N 0.190 120.776 120.500 0.142 0.000 2.081 64 R HA -0.064 4.277 4.340 0.001 0.000 0.235 64 R C 2.923 179.277 176.300 0.090 0.000 1.131 64 R CA 1.468 57.658 56.100 0.149 0.000 0.960 64 R CB -0.251 30.164 30.300 0.190 0.000 0.856 64 R HN 0.234 nan 8.270 nan 0.000 0.436 65 K N 0.427 120.871 120.400 0.073 0.000 2.097 65 K HA -0.073 4.248 4.320 0.001 0.000 0.206 65 K C 2.073 178.687 176.600 0.024 0.000 1.049 65 K CA 1.293 57.608 56.287 0.047 0.000 0.933 65 K CB -0.305 32.215 32.500 0.033 0.000 0.717 65 K HN 0.343 nan 8.250 nan 0.000 0.442 66 R N -0.114 120.392 120.500 0.010 0.000 2.148 66 R HA 0.077 4.417 4.340 0.001 0.000 0.223 66 R C 2.279 178.568 176.300 -0.018 0.000 1.088 66 R CA 0.957 57.025 56.100 -0.053 0.000 0.985 66 R CB -0.300 29.901 30.300 -0.165 0.000 0.880 66 R HN 0.134 nan 8.270 nan 0.000 0.451 67 L N 0.399 121.673 121.223 0.085 0.000 2.179 67 L HA 0.093 4.434 4.340 0.001 0.000 0.208 67 L C 2.123 179.013 176.870 0.034 0.000 1.096 67 L CA 1.348 56.258 54.840 0.117 0.000 0.779 67 L CB -0.463 41.614 42.059 0.030 0.000 0.922 67 L HN 0.062 nan 8.230 nan 0.000 0.443 68 A N 0.694 123.543 122.820 0.048 0.000 1.927 68 A HA -0.159 4.161 4.320 0.001 0.000 0.220 68 A C -0.030 177.537 177.584 -0.029 0.000 1.185 68 A CA 2.104 54.189 52.037 0.080 0.000 0.639 68 A CB -2.152 16.900 19.000 0.087 0.000 0.820 68 A HN 0.465 nan 8.150 nan 0.000 0.451 69 P HA -0.062 nan 4.420 nan 0.000 0.225 69 P C 1.135 178.389 177.300 -0.078 0.000 1.148 69 P CA 0.873 63.944 63.100 -0.048 0.000 0.779 69 P CB -0.413 31.268 31.700 -0.031 0.000 0.780 70 C N -1.708 117.534 119.300 -0.096 0.000 2.448 70 C HA 0.093 4.554 4.460 0.001 0.000 0.280 70 C C 1.548 176.416 174.990 -0.203 0.000 1.398 70 C CA 0.425 59.394 59.018 -0.082 0.000 1.774 70 C CB -1.329 26.419 27.740 0.014 0.000 1.888 70 C HN 0.217 nan 8.230 nan 0.000 0.519 71 S N -0.312 115.128 115.700 -0.434 0.000 2.509 71 S HA 0.378 4.848 4.470 0.001 0.000 0.297 71 S C 0.166 174.594 174.600 -0.287 0.000 1.118 71 S CA -0.322 57.544 58.200 -0.557 0.000 1.074 71 S CB 1.106 63.479 63.200 -1.379 0.000 1.038 71 S HN 0.349 nan 8.310 nan 0.000 0.498 72 Q N 1.781 121.469 119.800 -0.186 0.000 2.282 72 Q HA 0.278 4.619 4.340 0.001 0.000 0.206 72 Q C -0.212 175.752 176.000 -0.060 0.000 0.878 72 Q CA 0.352 56.100 55.803 -0.091 0.000 0.944 72 Q CB 0.472 29.180 28.738 -0.049 0.000 1.100 72 Q HN 0.656 nan 8.270 nan 0.000 0.509 73 Q N 0.756 120.493 119.800 -0.104 0.000 2.267 73 Q HA 0.150 4.491 4.340 0.001 0.000 0.255 73 Q C -1.723 174.245 176.000 -0.054 0.000 0.923 73 Q CA -1.750 54.030 55.803 -0.039 0.000 0.925 73 Q CB 0.937 29.654 28.738 -0.034 0.000 1.195 73 Q HN -0.016 nan 8.270 nan 0.000 0.417 74 P HA -0.211 nan 4.420 nan 0.000 0.218 74 P C 0.889 178.280 177.300 0.152 0.000 1.148 74 P CA 1.307 64.472 63.100 0.108 0.000 0.822 74 P CB -0.077 31.713 31.700 0.149 0.000 0.784 75 W N -1.260 120.151 121.300 0.185 0.000 2.467 75 W HA -0.044 4.617 4.660 0.001 0.000 0.275 75 W C 1.677 178.359 176.519 0.272 0.000 1.239 75 W CA -0.061 57.402 57.345 0.197 0.000 1.266 75 W CB -1.749 27.812 29.460 0.169 0.000 1.112 75 W HN -0.095 nan 8.180 nan 0.000 0.576 76 F N 4.371 123.839 119.950 -0.802 0.000 2.091 76 F HA -0.159 4.369 4.527 0.001 0.000 0.299 76 F C -0.442 175.271 175.800 -0.144 0.000 1.103 76 F CA 2.053 59.511 58.000 -0.903 0.000 1.228 76 F CB -1.655 36.846 39.000 -0.832 0.000 0.984 76 F HN -0.288 nan 8.300 nan 0.000 0.477 77 P HA -0.015 nan 4.420 nan 0.000 0.234 77 P C 1.410 178.769 177.300 0.097 0.000 1.167 77 P CA 1.544 64.722 63.100 0.131 0.000 0.763 77 P CB -0.575 31.210 31.700 0.143 0.000 0.835 78 G N -0.059 108.821 108.800 0.134 0.000 2.712 78 G HA2 0.147 4.108 3.960 0.001 0.000 0.212 78 G HA3 0.147 4.108 3.960 0.001 0.000 0.212 78 G C 0.662 175.598 174.900 0.061 0.000 1.142 78 G CA 0.209 45.416 45.100 0.178 0.000 0.789 78 G HN 0.433 nan 8.290 nan 0.000 0.535 79 A N 1.321 124.030 122.820 -0.186 0.000 2.451 79 A HA 0.534 4.854 4.320 0.001 0.000 0.266 79 A C -0.590 176.489 177.584 -0.842 0.000 1.119 79 A CA -1.033 50.511 52.037 -0.823 0.000 0.786 79 A CB 0.988 19.419 19.000 -0.948 0.000 1.061 79 A HN 0.113 nan 8.150 nan 0.000 0.503 80 P HA -0.011 nan 4.420 nan 0.000 0.219 80 P C 0.092 177.090 177.300 -0.503 0.000 1.150 80 P CA 1.225 64.045 63.100 -0.466 0.000 0.814 80 P CB 0.151 31.667 31.700 -0.307 0.000 0.787 81 I N -1.464 118.698 120.570 -0.680 0.000 2.533 81 I HA 0.291 4.462 4.170 0.001 0.000 0.290 81 I C -0.882 174.820 176.117 -0.691 0.000 1.056 81 I CA -1.110 59.885 61.300 -0.509 0.000 1.057 81 I CB 2.109 39.914 38.000 -0.326 0.000 1.240 81 I HN -0.242 nan 8.210 nan 0.000 0.423 82 Y N 5.805 125.974 120.300 -0.218 0.000 2.364 82 Y HA 0.568 5.119 4.550 0.001 0.000 0.340 82 Y C -0.101 175.688 175.900 -0.184 0.000 0.975 82 Y CA -0.748 57.223 58.100 -0.215 0.000 1.089 82 Y CB 1.770 40.099 38.460 -0.218 0.000 1.192 82 Y HN 0.295 nan 8.280 nan 0.000 0.454 83 I N 5.249 125.793 120.570 -0.043 0.000 2.359 83 I HA 0.330 4.500 4.170 0.001 0.000 0.284 83 I C -0.631 175.439 176.117 -0.078 0.000 1.018 83 I CA -0.429 60.824 61.300 -0.078 0.000 1.173 83 I CB 0.748 38.664 38.000 -0.140 0.000 1.326 83 I HN 0.492 nan 8.210 nan 0.000 0.462 84 I N 5.889 126.402 120.570 -0.095 0.000 2.322 84 I HA 0.133 4.304 4.170 0.001 0.000 0.292 84 I C 0.252 176.360 176.117 -0.014 0.000 1.060 84 I CA 0.047 61.270 61.300 -0.129 0.000 1.309 84 I CB 0.638 38.488 38.000 -0.250 0.000 1.415 84 I HN 0.494 nan 8.210 nan 0.000 0.492 85 T N 7.897 122.467 114.554 0.027 0.000 2.727 85 T HA 0.441 4.792 4.350 0.001 0.000 0.298 85 T C 0.128 174.885 174.700 0.094 0.000 0.942 85 T CA -0.452 61.714 62.100 0.109 0.000 0.997 85 T CB 0.253 69.190 68.868 0.115 0.000 0.917 85 T HN 0.287 nan 8.240 nan 0.000 0.487 86 L N 2.736 123.998 121.223 0.065 0.000 2.334 86 L HA 0.680 5.020 4.340 0.001 0.000 0.277 86 L C 0.978 177.881 176.870 0.055 0.000 1.075 86 L CA -0.862 54.015 54.840 0.061 0.000 0.804 86 L CB 0.894 42.980 42.059 0.045 0.000 1.174 86 L HN 0.645 nan 8.230 nan 0.000 0.438 87 G N 0.397 109.208 108.800 0.017 0.000 2.415 87 G HA2 0.347 4.308 3.960 0.001 0.000 0.327 87 G HA3 0.347 4.308 3.960 0.001 0.000 0.327 87 G C -1.410 173.388 174.900 -0.170 0.000 1.182 87 G CA -0.218 44.850 45.100 -0.053 0.000 0.924 87 G HN 0.559 nan 8.290 nan 0.000 0.470 88 D N 0.542 120.857 120.400 -0.142 0.000 2.427 88 D HA 0.173 4.814 4.640 0.001 0.000 0.226 88 D C 0.964 177.221 176.300 -0.072 0.000 1.076 88 D CA -0.505 53.449 54.000 -0.078 0.000 0.849 88 D CB 0.518 41.315 40.800 -0.004 0.000 1.052 88 D HN 0.468 nan 8.370 nan 0.000 0.515 89 H N 2.364 121.486 119.070 0.087 0.000 2.457 89 H HA -0.069 4.488 4.556 0.001 0.000 0.294 89 H C 1.219 176.574 175.328 0.045 0.000 1.064 89 H CA 0.986 57.073 56.048 0.067 0.000 1.330 89 H CB 0.585 30.383 29.762 0.060 0.000 1.395 89 H HN 0.590 nan 8.280 nan 0.000 0.541 90 Q N 0.424 120.326 119.800 0.171 0.000 2.079 90 Q HA -0.057 4.284 4.340 0.001 0.000 0.200 90 Q C 2.216 178.191 176.000 -0.041 0.000 0.974 90 Q CA 0.876 56.699 55.803 0.033 0.000 0.840 90 Q CB 0.140 28.851 28.738 -0.046 0.000 0.898 90 Q HN 0.398 nan 8.270 nan 0.000 0.430 91 R N 0.123 120.600 120.500 -0.038 0.000 2.173 91 R HA 0.205 4.545 4.340 0.001 0.000 0.208 91 R C 0.610 176.867 176.300 -0.072 0.000 1.035 91 R CA 0.221 56.244 56.100 -0.129 0.000 1.004 91 R CB 0.146 30.375 30.300 -0.119 0.000 0.917 91 R HN 0.041 nan 8.270 nan 0.000 0.462 92 A N 1.396 124.235 122.820 0.031 0.000 2.483 92 A HA -0.032 4.288 4.320 0.001 0.000 0.238 92 A C -0.604 177.145 177.584 0.276 0.000 1.070 92 A CA -0.323 51.809 52.037 0.157 0.000 0.770 92 A CB -0.041 19.020 19.000 0.101 0.000 1.008 92 A HN 0.373 nan 8.150 nan 0.000 0.497 93 W N 2.598 124.057 121.300 0.266 0.000 2.231 93 W HA 0.307 4.967 4.660 0.001 0.000 0.341 93 W C -0.171 176.429 176.519 0.136 0.000 1.298 93 W CA 0.361 57.854 57.345 0.247 0.000 1.266 93 W CB 0.592 30.124 29.460 0.120 0.000 1.172 93 W HN 0.440 nan 8.180 nan 0.000 0.568 94 K N 5.999 125.902 120.400 -0.828 0.000 2.182 94 K HA 0.438 4.759 4.320 0.001 0.000 0.262 94 K C -0.909 175.002 176.600 -1.147 0.000 0.957 94 K CA -1.047 54.821 56.287 -0.698 0.000 0.842 94 K CB 1.887 34.149 32.500 -0.397 0.000 1.099 94 K HN 0.630 nan 8.250 nan 0.000 0.438 95 R N 0.473 120.589 120.500 -0.639 0.000 2.533 95 R HA 0.415 4.755 4.340 0.001 0.000 0.288 95 R C 0.304 176.493 176.300 -0.185 0.000 1.039 95 R CA 0.200 56.031 56.100 -0.449 0.000 0.909 95 R CB 1.146 31.282 30.300 -0.273 0.000 1.195 95 R HN 0.774 nan 8.270 nan 0.000 0.438 96 G N 2.504 111.227 108.800 -0.129 0.000 2.614 96 G HA2 -0.429 3.531 3.960 0.001 0.000 0.303 96 G HA3 -0.429 3.531 3.960 0.001 0.000 0.303 96 G C 0.580 175.433 174.900 -0.079 0.000 1.270 96 G CA 0.442 45.498 45.100 -0.073 0.000 0.988 96 G HN 0.896 nan 8.290 nan 0.000 0.551 97 A N 0.532 123.321 122.820 -0.051 0.000 2.251 97 A HA 0.626 4.946 4.320 0.001 0.000 0.209 97 A C 1.404 178.963 177.584 -0.041 0.000 1.187 97 A CA 1.707 53.716 52.037 -0.046 0.000 0.823 97 A CB -0.584 18.396 19.000 -0.032 0.000 0.846 97 A HN 2.050 nan 8.150 nan 0.000 0.486 98 G N -0.543 108.232 108.800 -0.041 0.000 3.107 98 G HA2 0.573 4.534 3.960 0.001 0.000 0.232 98 G HA3 0.573 4.534 3.960 0.001 0.000 0.232 98 G C -1.136 173.752 174.900 -0.020 0.000 1.339 98 G CA 0.057 45.151 45.100 -0.009 0.000 1.033 98 G HN 0.400 nan 8.290 nan 0.000 0.567 99 D N -3.633 116.796 120.400 0.049 0.000 2.643 99 D HA 0.358 4.999 4.640 0.001 0.000 0.283 99 D C 0.267 176.654 176.300 0.146 0.000 1.242 99 D CA 0.026 54.068 54.000 0.069 0.000 0.863 99 D CB 0.929 41.798 40.800 0.116 0.000 1.382 99 D HN 0.452 nan 8.370 nan 0.000 0.444 100 S N -0.725 115.098 115.700 0.204 0.000 2.660 100 S HA 0.123 4.594 4.470 0.001 0.000 0.227 100 S C 1.420 176.128 174.600 0.179 0.000 0.948 100 S CA -0.224 58.122 58.200 0.244 0.000 0.948 100 S CB -0.487 62.922 63.200 0.349 0.000 0.779 100 S HN 0.342 nan 8.310 nan 0.000 0.487 101 V N 2.269 122.256 119.914 0.121 0.000 2.255 101 V HA -0.211 3.910 4.120 0.001 0.000 0.247 101 V C 2.357 178.530 176.094 0.131 0.000 1.051 101 V CA 2.398 64.731 62.300 0.054 0.000 1.018 101 V CB -0.651 31.069 31.823 -0.172 0.000 0.641 101 V HN 0.453 nan 8.190 nan 0.000 0.445 102 D N -0.476 120.015 120.400 0.152 0.000 2.144 102 D HA -0.073 4.568 4.640 0.001 0.000 0.200 102 D C 2.017 178.439 176.300 0.203 0.000 0.978 102 D CA 1.065 55.172 54.000 0.179 0.000 0.833 102 D CB -0.177 40.719 40.800 0.159 0.000 0.961 102 D HN 0.404 nan 8.370 nan 0.000 0.470 103 I N 0.967 121.651 120.570 0.189 0.000 2.113 103 I HA -0.252 3.919 4.170 0.001 0.000 0.238 103 I C 1.877 178.133 176.117 0.230 0.000 1.070 103 I CA 1.184 62.599 61.300 0.192 0.000 1.332 103 I CB -0.112 37.993 38.000 0.175 0.000 1.044 103 I HN -0.081 nan 8.210 nan 0.000 0.402 104 D N 0.384 120.934 120.400 0.250 0.000 2.097 104 D HA -0.159 4.482 4.640 0.001 0.000 0.197 104 D C 2.304 178.885 176.300 0.470 0.000 0.984 104 D CA 2.228 56.440 54.000 0.353 0.000 0.826 104 D CB -0.594 40.374 40.800 0.280 0.000 0.973 104 D HN 0.406 nan 8.370 nan 0.000 0.460 105 T N -1.281 113.507 114.554 0.389 0.000 2.803 105 T HA -0.105 4.246 4.350 0.001 0.000 0.269 105 T C 2.103 176.939 174.700 0.227 0.000 1.052 105 T CA 1.527 63.823 62.100 0.326 0.000 1.136 105 T CB -0.333 68.685 68.868 0.250 0.000 0.864 105 T HN -0.102 nan 8.240 nan 0.000 0.467 106 S N 1.101 116.984 115.700 0.305 0.000 2.428 106 S HA 0.201 4.671 4.470 0.001 0.000 0.230 106 S C 1.910 176.719 174.600 0.349 0.000 1.014 106 S CA 0.699 59.161 58.200 0.436 0.000 0.957 106 S CB -0.401 63.084 63.200 0.476 0.000 0.784 106 S HN 0.528 nan 8.310 nan 0.000 0.499 107 I N 1.764 122.474 120.570 0.233 0.000 2.202 107 I HA -0.099 4.071 4.170 0.001 0.000 0.242 107 I C 1.694 177.797 176.117 -0.023 0.000 1.091 107 I CA 0.425 61.811 61.300 0.143 0.000 1.368 107 I CB -0.661 37.400 38.000 0.103 0.000 1.058 107 I HN 0.202 nan 8.210 nan 0.000 0.410 115 E N 1.944 122.228 120.200 0.140 0.000 2.058 115 E HA -0.154 4.197 4.350 0.001 0.000 0.194 115 E C 2.022 178.664 176.600 0.070 0.000 0.997 115 E CA 2.203 58.651 56.400 0.081 0.000 0.801 115 E CB -0.028 29.670 29.700 -0.004 0.000 0.746 115 E HN 0.430 nan 8.360 nan 0.000 0.450 116 A N -0.110 122.732 122.820 0.037 0.000 1.917 116 A HA -0.273 4.048 4.320 0.001 0.000 0.219 116 A C 2.205 179.826 177.584 0.060 0.000 1.182 116 A CA 2.187 54.226 52.037 0.003 0.000 0.633 116 A CB -1.161 17.824 19.000 -0.025 0.000 0.819 116 A HN 0.567 nan 8.150 nan 0.000 0.448 117 H N 0.970 120.045 119.070 0.008 0.000 2.353 117 H HA -0.117 4.440 4.556 0.001 0.000 0.300 117 H C 2.382 177.764 175.328 0.091 0.000 1.090 117 H CA 2.282 58.323 56.048 -0.011 0.000 1.327 117 H CB -0.244 29.435 29.762 -0.139 0.000 1.383 117 H HN 0.537 nan 8.280 nan 0.000 0.508 118 S N -0.445 115.354 115.700 0.166 0.000 2.447 118 S HA -0.059 4.411 4.470 0.001 0.000 0.233 118 S C 1.708 176.313 174.600 0.009 0.000 1.006 118 S CA 1.028 59.325 58.200 0.163 0.000 0.957 118 S CB -0.340 62.975 63.200 0.191 0.000 0.773 118 S HN 0.453 nan 8.310 nan 0.000 0.507 119 L N 1.020 122.240 121.223 -0.006 0.000 2.653 119 L HA 0.415 4.756 4.340 0.001 0.000 0.231 119 L C 1.601 178.458 176.870 -0.022 0.000 1.153 119 L CA 0.193 55.018 54.840 -0.024 0.000 0.933 119 L CB -0.382 41.654 42.059 -0.038 0.000 1.175 119 L HN 0.542 nan 8.230 nan 0.000 0.473 120 G N 0.468 109.249 108.800 -0.032 0.000 2.136 120 G HA2 -0.259 3.701 3.960 0.001 0.000 0.242 120 G HA3 -0.259 3.701 3.960 0.001 0.000 0.242 120 G C 0.023 174.924 174.900 0.003 0.000 0.989 120 G CA -0.073 45.038 45.100 0.019 0.000 0.682 120 G HN 0.246 nan 8.290 nan 0.000 0.522 121 L N 0.039 121.207 121.223 -0.091 0.000 2.352 121 L HA 0.780 5.121 4.340 0.001 0.000 0.269 121 L C 1.084 177.952 176.870 -0.004 0.000 1.034 121 L CA -0.527 54.209 54.840 -0.173 0.000 0.806 121 L CB 1.692 43.590 42.059 -0.268 0.000 1.244 121 L HN 0.178 nan 8.230 nan 0.000 0.447 122 G N -0.254 108.574 108.800 0.047 0.000 2.417 122 G HA2 0.631 4.592 3.960 0.001 0.000 0.334 122 G HA3 0.631 4.592 3.960 0.001 0.000 0.334 122 G C -0.927 174.084 174.900 0.185 0.000 1.150 122 G CA -0.406 44.753 45.100 0.098 0.000 0.923 122 G HN 0.899 nan 8.290 nan 0.000 0.485 123 C N -1.307 118.068 119.300 0.126 0.000 3.321 123 C HA 0.918 5.378 4.460 0.001 0.000 0.329 123 C C -0.353 174.706 174.990 0.115 0.000 1.394 123 C CA -0.871 58.246 59.018 0.164 0.000 1.291 123 C CB 1.350 29.136 27.740 0.076 0.000 1.606 123 C HN 0.806 nan 8.230 nan 0.000 0.463 124 T N 1.630 116.288 114.554 0.174 0.000 2.881 124 T HA 0.443 4.794 4.350 0.001 0.000 0.290 124 T C -0.993 173.912 174.700 0.341 0.000 1.000 124 T CA 0.087 62.292 62.100 0.176 0.000 0.978 124 T CB 1.083 69.929 68.868 -0.036 0.000 0.997 124 T HN 0.797 nan 8.240 nan 0.000 0.443 125 W N 5.026 126.410 121.300 0.140 0.000 2.303 125 W HA 0.467 5.128 4.660 0.001 0.000 0.318 125 W C -1.352 175.323 176.519 0.260 0.000 1.362 125 W CA -0.631 56.816 57.345 0.171 0.000 1.234 125 W CB 0.142 29.671 29.460 0.114 0.000 1.248 125 W HN 0.317 nan 8.180 nan 0.000 0.546 126 V N 8.087 128.407 119.914 0.676 0.000 2.409 126 V HA 0.171 4.292 4.120 0.001 0.000 0.291 126 V C 0.252 176.761 176.094 0.691 0.000 1.020 126 V CA -0.491 62.197 62.300 0.648 0.000 0.848 126 V CB 1.112 33.306 31.823 0.618 0.000 0.990 126 V HN 0.730 nan 8.190 nan 0.000 0.430 127 C N 2.974 122.627 119.300 0.588 0.000 3.230 127 C HA 0.381 4.841 4.460 0.001 0.000 0.300 127 C C 1.605 176.750 174.990 0.258 0.000 1.292 127 C CA 0.151 59.456 59.018 0.479 0.000 1.707 127 C CB -0.028 27.900 27.740 0.313 0.000 2.181 127 C HN 0.884 nan 8.230 nan 0.000 0.655 128 A N 1.815 124.801 122.820 0.277 0.000 2.990 128 A HA 0.564 4.885 4.320 0.001 0.000 0.282 128 A C -0.251 177.418 177.584 0.142 0.000 1.688 128 A CA 0.117 52.232 52.037 0.129 0.000 1.391 128 A CB -1.038 18.039 19.000 0.130 0.000 1.112 128 A HN 0.594 nan 8.150 nan 0.000 0.588 129 F N -1.132 118.790 119.950 -0.046 0.000 2.645 129 F HA 0.568 5.096 4.527 0.001 0.000 0.310 129 F C -0.741 175.019 175.800 -0.067 0.000 1.102 129 F CA -1.817 56.106 58.000 -0.128 0.000 0.952 129 F CB 1.084 39.977 39.000 -0.178 0.000 1.326 129 F HN 0.078 nan 8.300 nan 0.000 0.456 130 D N 2.209 122.612 120.400 0.005 0.000 2.416 130 D HA 0.112 4.752 4.640 0.001 0.000 0.240 130 D C 0.637 176.951 176.300 0.023 0.000 1.250 130 D CA 0.531 54.508 54.000 -0.039 0.000 0.967 130 D CB 1.008 41.809 40.800 0.002 0.000 1.059 130 D HN 0.767 nan 8.370 nan 0.000 0.512 131 Q N 2.176 121.877 119.800 -0.164 0.000 2.119 131 Q HA -0.121 4.220 4.340 0.001 0.000 0.201 131 Q C 1.980 178.018 176.000 0.062 0.000 0.972 131 Q CA 1.407 57.182 55.803 -0.048 0.000 0.847 131 Q CB 0.076 28.707 28.738 -0.178 0.000 0.903 131 Q HN 0.586 nan 8.270 nan 0.000 0.433 132 A N 0.891 123.719 122.820 0.013 0.000 1.877 132 A HA -0.190 4.130 4.320 0.001 0.000 0.216 132 A C 2.039 179.652 177.584 0.048 0.000 1.186 132 A CA 1.196 53.250 52.037 0.027 0.000 0.620 132 A CB -0.627 18.374 19.000 0.002 0.000 0.822 132 A HN 0.325 nan 8.150 nan 0.000 0.443 133 L N -0.451 120.801 121.223 0.048 0.000 2.046 133 L HA -0.157 4.184 4.340 0.001 0.000 0.208 133 L C 2.632 179.558 176.870 0.094 0.000 1.077 133 L CA 2.044 56.913 54.840 0.048 0.000 0.747 133 L CB -0.941 41.136 42.059 0.030 0.000 0.896 133 L HN 0.558 nan 8.230 nan 0.000 0.432 134 C N -1.354 118.052 119.300 0.177 0.000 2.413 134 C HA -0.180 4.280 4.460 0.001 0.000 0.276 134 C C 3.044 178.203 174.990 0.282 0.000 1.236 134 C CA 1.439 60.633 59.018 0.292 0.000 1.735 134 C CB -0.986 26.977 27.740 0.373 0.000 2.031 134 C HN 0.664 nan 8.230 nan 0.000 0.474 135 S N -0.119 115.694 115.700 0.188 0.000 2.368 135 S HA -0.215 4.256 4.470 0.001 0.000 0.225 135 S C 1.791 176.451 174.600 0.099 0.000 1.030 135 S CA 1.797 60.081 58.200 0.141 0.000 0.999 135 S CB -0.501 62.754 63.200 0.092 0.000 0.844 135 S HN 0.824 nan 8.310 nan 0.000 0.459 136 E N 0.896 121.133 120.200 0.062 0.000 2.031 136 E HA -0.136 4.215 4.350 0.001 0.000 0.193 136 E C 1.964 178.548 176.600 -0.028 0.000 0.994 136 E CA 1.176 57.585 56.400 0.016 0.000 0.800 136 E CB -0.217 29.483 29.700 0.001 0.000 0.752 136 E HN 0.477 nan 8.360 nan 0.000 0.447 137 I N -0.195 120.335 120.570 -0.067 0.000 2.208 137 I HA -0.242 3.929 4.170 0.001 0.000 0.245 137 I C 1.313 177.174 176.117 -0.426 0.000 1.097 137 I CA 1.099 62.229 61.300 -0.283 0.000 1.363 137 I CB -0.068 37.682 38.000 -0.417 0.000 1.051 137 I HN 0.127 nan 8.210 nan 0.000 0.413 138 F N 0.423 120.378 119.950 0.009 0.000 2.641 138 F HA 0.133 4.660 4.527 0.001 0.000 0.302 138 F C 0.218 176.022 175.800 0.006 0.000 1.098 138 F CA -0.519 57.486 58.000 0.009 0.000 1.318 138 F CB -0.279 38.729 39.000 0.014 0.000 1.035 138 F HN 0.003 nan 8.300 nan 0.000 0.551 139 D N 1.449 121.908 120.400 0.098 0.000 2.697 139 D HA -0.234 4.407 4.640 0.001 0.000 0.235 139 D C 0.002 176.342 176.300 0.067 0.000 1.167 139 D CA 0.649 54.686 54.000 0.062 0.000 0.656 139 D CB -1.344 39.480 40.800 0.040 0.000 1.025 139 D HN 0.289 nan 8.370 nan 0.000 0.419 140 I N 0.693 121.311 120.570 0.079 0.000 2.416 140 I HA 0.135 4.306 4.170 0.001 0.000 0.288 140 I C -1.451 174.660 176.117 -0.009 0.000 1.051 140 I CA -1.637 59.685 61.300 0.036 0.000 1.375 140 I CB 0.330 38.366 38.000 0.059 0.000 1.407 140 I HN -0.256 nan 8.210 nan 0.000 0.516 141 P HA -0.012 nan 4.420 nan 0.000 0.266 141 P C 0.771 178.019 177.300 -0.088 0.000 1.193 141 P CA -0.086 62.975 63.100 -0.066 0.000 0.770 141 P CB 0.552 32.187 31.700 -0.109 0.000 0.836 142 S N 0.931 116.646 115.700 0.025 0.000 2.400 142 S HA -0.162 4.308 4.470 0.001 0.000 0.232 142 S C 1.122 175.763 174.600 0.068 0.000 1.025 142 S CA 0.696 58.922 58.200 0.045 0.000 0.993 142 S CB -1.131 62.107 63.200 0.064 0.000 0.808 142 S HN 0.691 nan 8.310 nan 0.000 0.478 146 P HA 0.307 nan 4.420 nan 0.000 0.280 146 P C 0.448 177.973 177.300 0.374 0.000 1.300 146 P CA -0.153 63.104 63.100 0.261 0.000 0.785 146 P CB 0.979 32.884 31.700 0.341 0.000 0.874 147 V N 2.383 122.483 119.914 0.311 0.000 2.492 147 V HA 0.039 4.159 4.120 0.001 0.000 0.241 147 V C 1.069 177.436 176.094 0.454 0.000 1.041 147 V CA 1.432 63.913 62.300 0.301 0.000 1.057 147 V CB -0.236 31.725 31.823 0.231 0.000 0.711 147 V HN 0.513 nan 8.190 nan 0.000 0.468 148 S N -1.183 114.763 115.700 0.410 0.000 2.588 148 S HA 0.727 5.197 4.470 0.001 0.000 0.275 148 S C -0.931 173.717 174.600 0.081 0.000 1.130 148 S CA -0.369 58.054 58.200 0.372 0.000 0.855 148 S CB 2.644 65.965 63.200 0.201 0.000 1.116 148 S HN 0.161 nan 8.310 nan 0.000 0.472 149 I N 2.018 122.595 120.570 0.012 0.000 2.498 149 I HA 0.388 4.558 4.170 0.001 0.000 0.290 149 I C -1.329 174.769 176.117 -0.032 0.000 1.032 149 I CA -0.778 60.467 61.300 -0.092 0.000 1.073 149 I CB 1.739 39.647 38.000 -0.153 0.000 1.251 149 I HN 0.352 nan 8.210 nan 0.000 0.426 150 L N 6.617 127.780 121.223 -0.101 0.000 2.255 150 L HA 0.618 4.958 4.340 0.001 0.000 0.289 150 L C 0.152 177.008 176.870 -0.023 0.000 1.046 150 L CA -0.037 54.752 54.840 -0.085 0.000 0.816 150 L CB 0.898 42.844 42.059 -0.188 0.000 1.197 150 L HN 0.685 nan 8.230 nan 0.000 0.427 151 A N 6.567 129.433 122.820 0.076 0.000 2.276 151 A HA 0.703 5.023 4.320 0.001 0.000 0.300 151 A C -0.872 176.652 177.584 -0.101 0.000 1.235 151 A CA -0.423 51.589 52.037 -0.043 0.000 0.867 151 A CB 0.178 19.334 19.000 0.260 0.000 1.137 151 A HN 0.816 nan 8.150 nan 0.000 0.527 152 L N 0.415 121.404 121.223 -0.391 0.000 2.479 152 L HA 1.079 5.419 4.340 0.001 0.000 0.255 152 L C -0.086 176.437 176.870 -0.578 0.000 1.026 152 L CA 0.089 54.742 54.840 -0.311 0.000 0.842 152 L CB 1.626 43.573 42.059 -0.187 0.000 1.444 152 L HN 1.385 nan 8.230 nan 0.000 0.409 153 G N -0.870 107.751 108.800 -0.297 0.000 2.323 153 G HA2 0.300 4.261 3.960 0.001 0.000 0.291 153 G HA3 0.300 4.261 3.960 0.001 0.000 0.291 153 G C -2.152 172.751 174.900 0.006 0.000 1.278 153 G CA -0.834 44.125 45.100 -0.236 0.000 0.860 153 G HN 0.616 nan 8.290 nan 0.000 0.504 154 Y N 1.176 121.575 120.300 0.165 0.000 2.402 154 Y HA 0.461 5.011 4.550 0.001 0.000 0.333 154 Y C 1.393 177.426 175.900 0.222 0.000 1.076 154 Y CA 0.902 59.095 58.100 0.155 0.000 1.299 154 Y CB 1.219 39.725 38.460 0.075 0.000 1.197 154 Y HN 0.702 nan 8.280 nan 0.000 0.517 155 G N 2.191 111.130 108.800 0.233 0.000 2.527 155 G HA2 0.034 3.995 3.960 0.001 0.000 0.248 155 G HA3 0.034 3.995 3.960 0.001 0.000 0.248 155 G C -0.697 174.218 174.900 0.025 0.000 1.231 155 G CA -0.599 44.502 45.100 0.003 0.000 0.838 155 G HN 0.597 nan 8.290 nan 0.000 0.570 156 D N 1.752 122.115 120.400 -0.061 0.000 2.338 156 D HA 0.147 4.788 4.640 0.001 0.000 0.255 156 D C -0.967 175.313 176.300 -0.035 0.000 1.237 156 D CA -1.916 52.068 54.000 -0.027 0.000 0.883 156 D CB 1.659 42.434 40.800 -0.041 0.000 1.087 156 D HN 0.071 nan 8.370 nan 0.000 0.485 157 P HA -0.073 nan 4.420 nan 0.000 0.233 157 P C 1.034 178.323 177.300 -0.018 0.000 1.167 157 P CA 0.695 63.788 63.100 -0.012 0.000 0.770 157 P CB -0.039 31.661 31.700 0.000 0.000 0.837 158 T N -3.487 111.056 114.554 -0.019 0.000 3.113 158 T HA 0.102 4.453 4.350 0.001 0.000 0.256 158 T C 0.658 175.343 174.700 -0.025 0.000 1.131 158 T CA -0.000 62.090 62.100 -0.017 0.000 1.074 158 T CB -0.601 68.261 68.868 -0.010 0.000 0.944 158 T HN -0.174 nan 8.240 nan 0.000 0.516 159 V N 4.401 124.291 119.914 -0.040 0.000 2.370 159 V HA 0.451 4.571 4.120 0.001 0.000 0.283 159 V C -1.869 174.189 176.094 -0.060 0.000 1.023 159 V CA -2.000 60.269 62.300 -0.052 0.000 0.857 159 V CB 1.272 33.050 31.823 -0.075 0.000 0.985 159 V HN 0.363 nan 8.190 nan 0.000 0.443 160 P HA 0.427 nan 4.420 nan 0.000 0.277 160 P C -2.703 174.560 177.300 -0.062 0.000 1.271 160 P CA -1.635 61.439 63.100 -0.045 0.000 0.795 160 P CB -0.220 31.463 31.700 -0.029 0.000 1.101 161 P HA 0.102 nan 4.420 nan 0.000 0.267 161 P C 1.119 178.384 177.300 -0.060 0.000 1.201 161 P CA -0.071 62.991 63.100 -0.063 0.000 0.775 161 P CB 0.417 32.098 31.700 -0.031 0.000 0.854 162 R N 1.334 121.787 120.500 -0.079 0.000 2.120 162 R HA -0.111 4.230 4.340 0.001 0.000 0.234 162 R C 0.641 176.917 176.300 -0.040 0.000 1.123 162 R CA 1.390 57.448 56.100 -0.069 0.000 0.975 162 R CB 0.172 30.416 30.300 -0.093 0.000 0.866 162 R HN 0.646 nan 8.270 nan 0.000 0.446 163 E N -1.095 119.085 120.200 -0.033 0.000 2.430 163 E HA 0.316 4.666 4.350 0.001 0.000 0.279 163 E C -1.667 174.932 176.600 -0.002 0.000 1.003 163 E CA -0.637 55.751 56.400 -0.020 0.000 0.801 163 E CB 0.758 30.441 29.700 -0.028 0.000 1.313 163 E HN 0.078 nan 8.360 nan 0.000 0.459 164 A N 1.152 123.977 122.820 0.007 0.000 2.498 164 A HA 0.304 4.624 4.320 0.001 0.000 0.239 164 A C -0.206 177.414 177.584 0.059 0.000 1.068 164 A CA -0.394 51.667 52.037 0.041 0.000 0.766 164 A CB -0.355 18.664 19.000 0.033 0.000 1.003 164 A HN 0.514 nan 8.150 nan 0.000 0.497 165 F N 3.868 123.795 119.950 -0.037 0.000 2.602 165 F HA 0.220 4.748 4.527 0.001 0.000 0.385 165 F C 0.589 176.368 175.800 -0.034 0.000 1.063 165 F CA 0.704 58.679 58.000 -0.040 0.000 1.233 165 F CB 0.345 39.322 39.000 -0.038 0.000 1.067 165 F HN 0.701 nan 8.300 nan 0.000 0.564 166 N N 6.164 124.450 118.700 -0.690 0.000 2.324 166 N HA 0.467 5.208 4.740 0.001 0.000 0.285 166 N C -1.643 173.465 175.510 -0.671 0.000 1.076 166 N CA -1.000 51.733 53.050 -0.529 0.000 0.864 166 N CB 1.941 40.287 38.487 -0.235 0.000 1.632 166 N HN 0.493 nan 8.380 nan 0.000 0.478 167 R N 1.000 121.220 120.500 -0.467 0.000 2.774 167 R HA 0.427 4.767 4.340 0.001 0.000 0.272 167 R C -0.190 176.022 176.300 -0.146 0.000 1.000 167 R CA -0.703 55.216 56.100 -0.302 0.000 0.906 167 R CB 1.905 32.055 30.300 -0.251 0.000 1.227 167 R HN 0.622 nan 8.270 nan 0.000 0.468 168 K N 0.792 121.127 120.400 -0.108 0.000 2.336 168 K HA 0.064 4.385 4.320 0.001 0.000 0.262 168 K C 0.510 177.088 176.600 -0.037 0.000 0.992 168 K CA 0.289 56.538 56.287 -0.065 0.000 0.927 168 K CB 0.309 32.774 32.500 -0.059 0.000 0.956 168 K HN 0.670 nan 8.250 nan 0.000 0.495 169 T N -1.076 113.466 114.554 -0.020 0.000 2.868 169 T HA 0.065 4.416 4.350 0.001 0.000 0.292 169 T C 1.286 175.988 174.700 0.003 0.000 1.028 169 T CA -0.675 61.425 62.100 0.001 0.000 1.059 169 T CB 0.619 69.491 68.868 0.007 0.000 0.991 169 T HN 0.485 nan 8.240 nan 0.000 0.531 170 I N 0.954 121.535 120.570 0.019 0.000 2.286 170 I HA -0.065 4.105 4.170 0.001 0.000 0.248 170 I C 2.206 178.335 176.117 0.021 0.000 1.115 170 I CA 1.559 62.872 61.300 0.022 0.000 1.392 170 I CB -0.578 37.449 38.000 0.044 0.000 1.065 170 I HN 0.794 nan 8.210 nan 0.000 0.418 171 E N 0.018 120.237 120.200 0.031 0.000 2.204 171 E HA -0.245 4.106 4.350 0.001 0.000 0.194 171 E C 2.068 178.675 176.600 0.013 0.000 0.989 171 E CA 1.176 57.599 56.400 0.037 0.000 0.824 171 E CB -0.241 29.485 29.700 0.042 0.000 0.756 171 E HN 0.617 nan 8.360 nan 0.000 0.477 172 E N 0.299 120.499 120.200 -0.001 0.000 2.107 172 E HA -0.134 4.217 4.350 0.001 0.000 0.191 172 E C 1.718 178.302 176.600 -0.027 0.000 0.982 172 E CA 1.475 57.867 56.400 -0.013 0.000 0.809 172 E CB 0.259 29.948 29.700 -0.018 0.000 0.756 172 E HN 0.277 nan 8.360 nan 0.000 0.459 173 V N -1.394 118.500 119.914 -0.034 0.000 3.650 173 V HA 0.239 4.360 4.120 0.001 0.000 0.271 173 V C 0.487 176.535 176.094 -0.077 0.000 1.281 173 V CA -0.393 61.877 62.300 -0.051 0.000 1.120 173 V CB 0.658 32.451 31.823 -0.050 0.000 0.856 173 V HN -0.069 nan 8.190 nan 0.000 0.443 174 V N 0.927 120.786 119.914 -0.092 0.000 2.555 174 V HA 0.671 4.791 4.120 0.001 0.000 0.302 174 V C -0.182 175.795 176.094 -0.196 0.000 1.038 174 V CA -0.084 62.102 62.300 -0.190 0.000 0.887 174 V CB 1.693 33.370 31.823 -0.243 0.000 0.991 174 V HN 0.396 nan 8.190 nan 0.000 0.434 175 S N 3.705 119.245 115.700 -0.268 0.000 2.521 175 S HA 0.729 5.200 4.470 0.001 0.000 0.295 175 S C -0.996 173.395 174.600 -0.349 0.000 1.098 175 S CA -0.390 57.695 58.200 -0.191 0.000 0.999 175 S CB 1.300 64.454 63.200 -0.077 0.000 1.034 175 S HN 0.446 nan 8.310 nan 0.000 0.483 176 F N 2.878 122.831 119.950 0.004 0.000 2.391 176 F HA 0.389 4.916 4.527 0.001 0.000 0.359 176 F C 1.324 177.127 175.800 0.005 0.000 1.122 176 F CA -0.267 57.736 58.000 0.005 0.000 1.120 176 F CB 0.657 39.660 39.000 0.005 0.000 1.142 176 F HN 0.643 nan 8.300 nan 0.000 0.483 177 E N 0.298 120.578 120.200 0.134 0.000 5.086 177 E HA -0.286 4.065 4.350 0.001 0.000 0.187 177 E C -0.106 176.525 176.600 0.052 0.000 1.056 177 E CA 1.673 58.126 56.400 0.089 0.000 2.105 177 E CB -0.984 28.776 29.700 0.100 0.000 1.787 177 E HN 0.742 nan 8.360 nan 0.000 0.445 178 K N 0.277 120.708 120.400 0.051 0.000 2.527 178 K HA 0.657 4.978 4.320 0.001 0.000 0.260 178 K C -0.011 176.602 176.600 0.022 0.000 0.937 178 K CA -0.834 55.471 56.287 0.030 0.000 0.826 178 K CB 1.966 34.485 32.500 0.031 0.000 1.359 178 K HN -0.030 nan 8.250 nan 0.000 0.434 179 L N 0.000 121.228 121.223 0.008 0.000 2.949 179 L HA 0.000 4.341 4.340 0.001 0.000 0.249 179 L CA 0.000 54.841 54.840 0.002 0.000 0.813 179 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502