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 3n2l_1_H DATA FIRST_RESID 2 DATA SEQUENCE MKAYQREFIE FALEKQVLKF GEFTXXXXXK SPYFFNAGLF NTGRDLARLG DATA SEQUENCE RFYAAALVDS GIEFDVLFGP AYKGIPIATT TAVALADHHD VDTPYCFNRK DATA SEQUENCE XXXXXXXXXN LVGSKLEGRV MLVDDVITXX TAIRESMELI QANKADLAGV DATA SEQUENCE LVAIDRQXXX XXXXXAIQEV ERDFGCAVIS IVSLTDLITY LEQ 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.251 176.300 -0.081 0.000 1.140 2 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 2 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 3 K N 1.579 121.883 120.400 -0.160 0.000 2.258 3 K HA 0.461 4.781 4.320 -0.000 0.000 0.264 3 K C 1.005 177.509 176.600 -0.160 0.000 1.007 3 K CA 0.496 56.687 56.287 -0.161 0.000 0.941 3 K CB 0.857 33.209 32.500 -0.248 0.000 0.966 3 K HN 0.711 nan 8.250 nan 0.000 0.480 4 A N 2.073 124.878 122.820 -0.026 0.000 1.940 4 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 4 A C 2.056 179.699 177.584 0.100 0.000 1.176 4 A CA 1.801 53.867 52.037 0.048 0.000 0.631 4 A CB -0.936 18.121 19.000 0.095 0.000 0.814 4 A HN 0.905 nan 8.150 nan 0.000 0.446 5 Y N -0.332 120.058 120.300 0.150 0.000 2.274 5 Y HA -0.144 4.406 4.550 -0.000 0.000 0.290 5 Y C 2.100 178.103 175.900 0.171 0.000 1.145 5 Y CA 1.519 59.771 58.100 0.253 0.000 1.203 5 Y CB -0.846 37.757 38.460 0.239 0.000 0.984 5 Y HN 0.384 nan 8.280 nan 0.000 0.533 6 Q N 0.549 120.065 119.800 -0.474 0.000 2.046 6 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 6 Q C 2.488 178.447 176.000 -0.069 0.000 0.975 6 Q CA 1.650 57.276 55.803 -0.296 0.000 0.836 6 Q CB -0.252 28.238 28.738 -0.414 0.000 0.896 6 Q HN 0.582 nan 8.270 nan 0.000 0.428 7 R N 1.126 121.612 120.500 -0.023 0.000 2.081 7 R HA -0.175 4.164 4.340 -0.000 0.000 0.235 7 R C 1.715 178.066 176.300 0.085 0.000 1.131 7 R CA 1.627 57.782 56.100 0.092 0.000 0.960 7 R CB 0.057 30.433 30.300 0.127 0.000 0.856 7 R HN 0.257 nan 8.270 nan 0.000 0.436 8 E N -0.438 119.821 120.200 0.098 0.000 2.150 8 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 8 E C 1.625 178.153 176.600 -0.119 0.000 0.985 8 E CA 1.246 57.723 56.400 0.128 0.000 0.814 8 E CB -0.190 29.707 29.700 0.329 0.000 0.752 8 E HN 0.323 nan 8.360 nan 0.000 0.466 9 F N 1.269 120.886 119.950 -0.555 0.000 2.113 9 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 9 F C 1.856 177.458 175.800 -0.329 0.000 1.103 9 F CA 1.243 58.711 58.000 -0.888 0.000 1.248 9 F CB -0.116 38.403 39.000 -0.802 0.000 0.999 9 F HN -0.098 nan 8.300 nan 0.000 0.475 10 I N 0.466 120.803 120.570 -0.388 0.000 2.179 10 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 10 I C 2.551 178.325 176.117 -0.573 0.000 1.088 10 I CA 1.983 62.951 61.300 -0.554 0.000 1.357 10 I CB -0.729 36.916 38.000 -0.591 0.000 1.051 10 I HN 0.260 nan 8.210 nan 0.000 0.409 11 E N 0.954 120.930 120.200 -0.372 0.000 2.118 11 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 11 E C 2.207 178.784 176.600 -0.039 0.000 0.992 11 E CA 1.466 57.801 56.400 -0.109 0.000 0.804 11 E CB -0.157 29.638 29.700 0.160 0.000 0.741 11 E HN 0.467 nan 8.360 nan 0.000 0.458 12 F N 1.066 120.889 119.950 -0.212 0.000 2.146 12 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 12 F C 2.015 177.730 175.800 -0.142 0.000 1.096 12 F CA 1.492 59.425 58.000 -0.113 0.000 1.275 12 F CB -0.566 38.414 39.000 -0.035 0.000 1.008 12 F HN 0.062 nan 8.300 nan 0.000 0.480 13 A N 0.900 123.346 122.820 -0.624 0.000 1.969 13 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 13 A C 2.332 179.621 177.584 -0.491 0.000 1.169 13 A CA 1.591 53.235 52.037 -0.655 0.000 0.635 13 A CB -1.042 17.584 19.000 -0.623 0.000 0.810 13 A HN 0.526 nan 8.150 nan 0.000 0.445 14 L N -0.315 120.682 121.223 -0.376 0.000 2.007 14 L HA -0.198 4.142 4.340 -0.000 0.000 0.205 14 L C 2.810 179.576 176.870 -0.174 0.000 1.073 14 L CA 1.781 56.469 54.840 -0.252 0.000 0.744 14 L CB -0.746 41.222 42.059 -0.152 0.000 0.898 14 L HN 0.727 nan 8.230 nan 0.000 0.435 15 E N 0.644 120.774 120.200 -0.117 0.000 2.130 15 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 15 E C 1.438 177.975 176.600 -0.104 0.000 0.998 15 E CA 1.305 57.673 56.400 -0.053 0.000 0.806 15 E CB -0.128 29.589 29.700 0.028 0.000 0.738 15 E HN 0.363 nan 8.360 nan 0.000 0.459 16 K N 0.033 120.304 120.400 -0.215 0.000 2.444 16 K HA -0.002 4.318 4.320 -0.000 0.000 0.193 16 K C 0.203 176.630 176.600 -0.288 0.000 1.024 16 K CA 0.319 56.461 56.287 -0.242 0.000 1.077 16 K CB 0.492 32.784 32.500 -0.346 0.000 0.833 16 K HN 0.204 nan 8.250 nan 0.000 0.517 17 Q N -1.340 118.303 119.800 -0.262 0.000 2.416 17 Q HA -0.160 4.179 4.340 -0.000 0.000 0.235 17 Q C 1.229 177.017 176.000 -0.353 0.000 0.773 17 Q CA 0.937 56.597 55.803 -0.239 0.000 1.286 17 Q CB -2.793 25.843 28.738 -0.170 0.000 1.556 17 Q HN 0.212 nan 8.270 nan 0.000 0.650 18 V N -0.592 118.989 119.914 -0.555 0.000 2.535 18 V HA -0.002 4.118 4.120 -0.000 0.000 0.246 18 V C 1.118 176.803 176.094 -0.682 0.000 1.045 18 V CA 1.443 63.258 62.300 -0.809 0.000 1.058 18 V CB -0.068 30.888 31.823 -1.445 0.000 0.689 18 V HN 0.347 nan 8.190 nan 0.000 0.461 19 L N 1.340 122.265 121.223 -0.496 0.000 2.295 19 L HA 0.505 4.845 4.340 -0.000 0.000 0.285 19 L C -0.433 176.217 176.870 -0.366 0.000 1.035 19 L CA 0.037 54.679 54.840 -0.330 0.000 0.806 19 L CB 0.844 42.723 42.059 -0.299 0.000 1.214 19 L HN 0.044 nan 8.230 nan 0.000 0.426 20 K N 4.837 125.078 120.400 -0.265 0.000 2.422 20 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 20 K C -1.531 175.085 176.600 0.026 0.000 0.933 20 K CA -0.529 55.690 56.287 -0.113 0.000 0.798 20 K CB 1.970 34.543 32.500 0.121 0.000 1.238 20 K HN 0.310 nan 8.250 nan 0.000 0.428 21 F N 0.436 120.607 119.950 0.367 0.000 2.425 21 F HA 0.695 5.222 4.527 -0.000 0.000 0.331 21 F C 1.022 176.982 175.800 0.267 0.000 1.085 21 F CA -0.072 58.153 58.000 0.375 0.000 1.028 21 F CB 1.972 41.090 39.000 0.198 0.000 1.177 21 F HN 0.756 nan 8.300 nan 0.000 0.487 22 G N 1.416 110.370 108.800 0.257 0.000 2.399 22 G HA2 0.270 4.230 3.960 -0.000 0.000 0.256 22 G HA3 0.270 4.230 3.960 -0.000 0.000 0.256 22 G C -1.611 173.020 174.900 -0.448 0.000 1.236 22 G CA -0.873 44.031 45.100 -0.327 0.000 0.914 22 G HN 0.430 nan 8.290 nan 0.000 0.482 23 E N 0.591 120.390 120.200 -0.667 0.000 2.916 23 E HA 0.438 4.788 4.350 -0.000 0.000 0.217 23 E C -1.019 175.339 176.600 -0.403 0.000 1.100 23 E CA -0.298 55.888 56.400 -0.358 0.000 0.891 23 E CB 0.668 30.249 29.700 -0.198 0.000 1.311 23 E HN 0.241 nan 8.360 nan 0.000 0.421 24 F N 0.199 120.158 119.950 0.015 0.000 2.370 24 F HA 0.424 4.951 4.527 -0.000 0.000 0.319 24 F C 1.187 176.974 175.800 -0.022 0.000 1.129 24 F CA -0.374 57.613 58.000 -0.021 0.000 1.109 24 F CB 1.009 39.998 39.000 -0.018 0.000 1.262 24 F HN -0.044 nan 8.300 nan 0.000 0.534 32 S N 1.005 116.753 115.700 0.080 0.000 2.550 32 S HA 0.558 5.027 4.470 -0.000 0.000 0.270 32 S C -2.555 172.145 174.600 0.167 0.000 1.145 32 S CA -1.115 57.124 58.200 0.065 0.000 0.852 32 S CB 1.874 65.022 63.200 -0.087 0.000 1.119 32 S HN 0.332 nan 8.310 nan 0.000 0.465 33 P HA 0.166 nan 4.420 nan 0.000 0.245 33 P C -0.384 177.274 177.300 0.596 0.000 1.212 33 P CA 0.599 63.886 63.100 0.312 0.000 0.774 33 P CB -0.706 31.164 31.700 0.283 0.000 0.999 34 Y N -2.700 117.905 120.300 0.508 0.000 2.597 34 Y HA 0.716 5.266 4.550 -0.000 0.000 0.340 34 Y C -1.921 174.126 175.900 0.245 0.000 1.097 34 Y CA -2.205 56.181 58.100 0.478 0.000 1.037 34 Y CB 0.732 39.371 38.460 0.299 0.000 1.305 34 Y HN -0.246 nan 8.280 nan 0.000 0.463 35 F N 3.543 123.366 119.950 -0.212 0.000 2.556 35 F HA 0.743 5.270 4.527 -0.000 0.000 0.314 35 F C -2.246 173.500 175.800 -0.091 0.000 1.106 35 F CA -1.949 55.769 58.000 -0.470 0.000 0.911 35 F CB 1.735 40.023 39.000 -1.185 0.000 1.190 35 F HN 0.611 nan 8.300 nan 0.000 0.448 36 F N 6.706 126.105 119.950 -0.918 0.000 2.557 36 F HA 0.495 5.022 4.527 -0.000 0.000 0.316 36 F C -1.605 173.669 175.800 -0.876 0.000 1.141 36 F CA -0.459 57.154 58.000 -0.645 0.000 0.922 36 F CB 1.205 40.084 39.000 -0.201 0.000 1.194 36 F HN 0.501 nan 8.300 nan 0.000 0.443 37 N N 4.412 122.439 118.700 -1.122 0.000 2.581 37 N HA 0.352 5.092 4.740 -0.000 0.000 0.279 37 N C -0.054 175.032 175.510 -0.706 0.000 1.124 37 N CA 0.185 52.811 53.050 -0.707 0.000 0.833 37 N CB 1.712 39.916 38.487 -0.471 0.000 1.338 37 N HN 0.741 nan 8.380 nan 0.000 0.533 38 A N 2.278 124.832 122.820 -0.443 0.000 2.070 38 A HA 0.044 4.364 4.320 -0.000 0.000 0.220 38 A C 1.853 179.419 177.584 -0.030 0.000 1.159 38 A CA 1.649 53.613 52.037 -0.122 0.000 0.656 38 A CB -0.729 18.488 19.000 0.361 0.000 0.800 38 A HN 0.675 nan 8.150 nan 0.000 0.453 39 G N -0.251 108.500 108.800 -0.082 0.000 2.479 39 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.220 39 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.220 39 G C 1.309 176.155 174.900 -0.090 0.000 1.115 39 G CA 0.897 45.972 45.100 -0.041 0.000 0.757 39 G HN 0.495 nan 8.290 nan 0.000 0.560 40 L N -0.451 120.629 121.223 -0.238 0.000 2.554 40 L HA 0.252 4.592 4.340 -0.000 0.000 0.226 40 L C 0.256 176.959 176.870 -0.278 0.000 1.137 40 L CA -0.420 54.252 54.840 -0.281 0.000 0.863 40 L CB -0.063 41.764 42.059 -0.387 0.000 0.985 40 L HN 0.013 nan 8.230 nan 0.000 0.451 41 F N 2.017 121.892 119.950 -0.125 0.000 2.468 41 F HA 0.034 4.561 4.527 -0.000 0.000 0.356 41 F C 1.230 177.016 175.800 -0.023 0.000 1.167 41 F CA -0.570 57.389 58.000 -0.069 0.000 1.135 41 F CB -0.092 38.911 39.000 0.005 0.000 1.197 41 F HN 0.172 nan 8.300 nan 0.000 0.569 42 N N -0.230 118.550 118.700 0.133 0.000 2.270 42 N HA 0.029 4.769 4.740 -0.000 0.000 0.198 42 N C 0.066 175.622 175.510 0.078 0.000 1.117 42 N CA 0.031 53.127 53.050 0.078 0.000 0.845 42 N CB -0.149 38.354 38.487 0.026 0.000 0.980 42 N HN 0.430 nan 8.380 nan 0.000 0.486 43 T N -6.089 108.530 114.554 0.109 0.000 2.901 43 T HA 0.610 4.960 4.350 -0.000 0.000 0.293 43 T C 1.157 175.901 174.700 0.072 0.000 1.084 43 T CA -0.454 61.694 62.100 0.080 0.000 1.008 43 T CB 1.497 70.415 68.868 0.083 0.000 1.170 43 T HN -0.058 nan 8.240 nan 0.000 0.509 44 G N 0.513 109.339 108.800 0.044 0.000 2.440 44 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 44 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 44 G C 1.440 176.356 174.900 0.026 0.000 1.154 44 G CA 0.938 46.054 45.100 0.026 0.000 0.767 44 G HN 0.866 nan 8.290 nan 0.000 0.552 45 R N 0.228 120.753 120.500 0.040 0.000 2.092 45 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 45 R C 2.041 178.378 176.300 0.060 0.000 1.119 45 R CA 1.595 57.716 56.100 0.035 0.000 0.970 45 R CB -0.195 30.133 30.300 0.046 0.000 0.864 45 R HN 0.215 nan 8.270 nan 0.000 0.440 46 D N 0.589 121.075 120.400 0.143 0.000 2.084 46 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 46 D C 1.943 178.276 176.300 0.055 0.000 0.990 46 D CA 1.268 55.410 54.000 0.238 0.000 0.826 46 D CB -0.249 40.740 40.800 0.316 0.000 0.971 46 D HN 0.249 nan 8.370 nan 0.000 0.453 47 L N 0.650 121.891 121.223 0.029 0.000 2.042 47 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 47 L C 2.545 179.393 176.870 -0.036 0.000 1.076 47 L CA 1.262 56.096 54.840 -0.011 0.000 0.749 47 L CB -0.464 41.595 42.059 0.001 0.000 0.893 47 L HN -0.014 nan 8.230 nan 0.000 0.432 48 A N 0.175 122.970 122.820 -0.043 0.000 1.883 48 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 48 A C 2.386 179.887 177.584 -0.138 0.000 1.186 48 A CA 1.713 53.711 52.037 -0.066 0.000 0.624 48 A CB -0.493 18.474 19.000 -0.055 0.000 0.822 48 A HN 0.339 nan 8.150 nan 0.000 0.444 49 R N -1.300 119.076 120.500 -0.208 0.000 2.075 49 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 49 R C 2.110 178.217 176.300 -0.321 0.000 1.126 49 R CA 1.233 57.078 56.100 -0.426 0.000 0.963 49 R CB -0.569 29.353 30.300 -0.631 0.000 0.858 49 R HN 0.459 nan 8.270 nan 0.000 0.435 50 L N 0.654 121.835 121.223 -0.071 0.000 2.013 50 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 50 L C 2.192 179.215 176.870 0.255 0.000 1.073 50 L CA 2.191 57.160 54.840 0.215 0.000 0.753 50 L CB -0.988 41.128 42.059 0.095 0.000 0.890 50 L HN 0.228 nan 8.230 nan 0.000 0.432 51 G N -1.125 107.727 108.800 0.088 0.000 2.418 51 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 51 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 51 G C 1.734 176.672 174.900 0.064 0.000 1.158 51 G CA 0.766 45.912 45.100 0.077 0.000 0.771 51 G HN 0.395 nan 8.290 nan 0.000 0.545 52 R N -0.709 119.747 120.500 -0.074 0.000 2.096 52 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 52 R C 2.358 178.564 176.300 -0.157 0.000 1.127 52 R CA 1.178 57.178 56.100 -0.166 0.000 0.968 52 R CB -0.471 29.591 30.300 -0.396 0.000 0.861 52 R HN 0.388 nan 8.270 nan 0.000 0.440 53 F N -0.431 119.513 119.950 -0.010 0.000 2.113 53 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 53 F C 2.061 177.761 175.800 -0.166 0.000 1.103 53 F CA 1.035 58.999 58.000 -0.060 0.000 1.248 53 F CB -0.915 38.093 39.000 0.013 0.000 0.999 53 F HN -0.036 nan 8.300 nan 0.000 0.475 54 Y N -0.195 120.123 120.300 0.029 0.000 2.181 54 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 54 Y C 2.527 178.364 175.900 -0.106 0.000 1.146 54 Y CA 1.184 59.246 58.100 -0.063 0.000 1.164 54 Y CB -0.834 37.600 38.460 -0.043 0.000 0.982 54 Y HN 0.025 nan 8.280 nan 0.000 0.515 55 A N -0.042 122.821 122.820 0.072 0.000 1.902 55 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 55 A C 2.409 179.839 177.584 -0.256 0.000 1.181 55 A CA 1.657 53.665 52.037 -0.049 0.000 0.623 55 A CB -1.220 17.815 19.000 0.058 0.000 0.818 55 A HN 0.416 nan 8.150 nan 0.000 0.443 56 A N 0.004 122.671 122.820 -0.255 0.000 1.883 56 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 56 A C 2.530 179.757 177.584 -0.594 0.000 1.186 56 A CA 2.279 54.022 52.037 -0.489 0.000 0.624 56 A CB -1.100 17.484 19.000 -0.693 0.000 0.822 56 A HN 1.077 nan 8.150 nan 0.000 0.444 57 A N -0.782 121.754 122.820 -0.474 0.000 1.902 57 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 57 A C 2.133 179.651 177.584 -0.109 0.000 1.181 57 A CA 1.786 53.695 52.037 -0.214 0.000 0.623 57 A CB -0.616 18.323 19.000 -0.101 0.000 0.818 57 A HN 0.577 nan 8.150 nan 0.000 0.443 58 L N -0.058 121.107 121.223 -0.097 0.000 2.017 58 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 58 L C 2.483 179.338 176.870 -0.024 0.000 1.073 58 L CA 1.874 56.696 54.840 -0.031 0.000 0.745 58 L CB -0.681 41.373 42.059 -0.008 0.000 0.894 58 L HN 0.173 nan 8.230 nan 0.000 0.432 59 V N -0.232 119.603 119.914 -0.131 0.000 2.343 59 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 59 V C 2.324 178.378 176.094 -0.067 0.000 1.051 59 V CA 1.985 64.205 62.300 -0.134 0.000 1.036 59 V CB -0.745 30.889 31.823 -0.315 0.000 0.654 59 V HN 0.517 nan 8.190 nan 0.000 0.451 60 D N 0.306 120.659 120.400 -0.079 0.000 2.178 60 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 60 D C 2.300 178.619 176.300 0.032 0.000 0.980 60 D CA 1.443 55.446 54.000 0.004 0.000 0.842 60 D CB -0.090 40.746 40.800 0.060 0.000 0.948 60 D HN 0.548 nan 8.370 nan 0.000 0.472 61 S N -0.957 114.758 115.700 0.025 0.000 2.399 61 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 61 S C 2.067 176.692 174.600 0.041 0.000 1.022 61 S CA 1.254 59.477 58.200 0.038 0.000 0.983 61 S CB -0.742 62.479 63.200 0.036 0.000 0.803 61 S HN 0.509 nan 8.310 nan 0.000 0.480 62 G N 1.052 109.877 108.800 0.041 0.000 2.155 62 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 62 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 62 G C 0.056 174.992 174.900 0.060 0.000 0.983 62 G CA 0.363 45.487 45.100 0.041 0.000 0.676 62 G HN 0.639 nan 8.290 nan 0.000 0.528 63 I N 0.997 121.624 120.570 0.095 0.000 2.471 63 I HA 0.178 4.347 4.170 -0.000 0.000 0.286 63 I C 0.776 177.011 176.117 0.196 0.000 1.079 63 I CA -0.351 61.026 61.300 0.128 0.000 1.398 63 I CB 1.025 39.102 38.000 0.129 0.000 1.403 63 I HN 0.084 nan 8.210 nan 0.000 0.530 64 E N 8.264 128.540 120.200 0.127 0.000 2.283 64 E HA 0.341 4.691 4.350 -0.000 0.000 0.278 64 E C -1.383 175.315 176.600 0.163 0.000 1.027 64 E CA -0.266 56.167 56.400 0.055 0.000 0.843 64 E CB 1.139 30.840 29.700 0.000 0.000 1.062 64 E HN 0.394 nan 8.360 nan 0.000 0.401 65 F N 1.523 121.478 119.950 0.009 0.000 2.668 65 F HA 0.446 4.973 4.527 -0.000 0.000 0.309 65 F C 0.052 175.863 175.800 0.017 0.000 1.117 65 F CA -0.941 57.068 58.000 0.014 0.000 0.951 65 F CB 0.967 39.979 39.000 0.020 0.000 1.323 65 F HN 0.148 nan 8.300 nan 0.000 0.451 66 D N 0.801 121.295 120.400 0.157 0.000 2.380 66 D HA 0.199 4.839 4.640 -0.000 0.000 0.212 66 D C -0.091 176.315 176.300 0.177 0.000 1.021 66 D CA 0.941 54.981 54.000 0.068 0.000 0.884 66 D CB 1.407 42.237 40.800 0.050 0.000 1.001 66 D HN 0.234 nan 8.370 nan 0.000 0.506 67 V N 1.574 121.680 119.914 0.320 0.000 2.760 67 V HA 0.282 4.402 4.120 -0.000 0.000 0.309 67 V C -0.928 175.354 176.094 0.314 0.000 1.077 67 V CA -1.003 61.463 62.300 0.276 0.000 0.910 67 V CB 2.887 34.813 31.823 0.172 0.000 1.008 67 V HN -0.097 nan 8.190 nan 0.000 0.424 68 L N 4.726 126.112 121.223 0.272 0.000 2.264 68 L HA 0.638 4.978 4.340 -0.000 0.000 0.289 68 L C -0.957 176.025 176.870 0.186 0.000 1.044 68 L CA 0.121 55.031 54.840 0.116 0.000 0.807 68 L CB 0.749 42.874 42.059 0.110 0.000 1.192 68 L HN 0.617 nan 8.230 nan 0.000 0.425 69 F N 3.807 123.754 119.950 -0.004 0.000 2.495 69 F HA 0.774 5.301 4.527 -0.000 0.000 0.327 69 F C 0.347 176.152 175.800 0.008 0.000 1.103 69 F CA -0.522 57.500 58.000 0.037 0.000 0.949 69 F CB 1.790 40.791 39.000 0.002 0.000 1.142 69 F HN 0.532 nan 8.300 nan 0.000 0.457 70 G N 5.343 114.059 108.800 -0.140 0.000 2.502 70 G HA2 0.539 4.499 3.960 -0.000 0.000 0.311 70 G HA3 0.539 4.499 3.960 -0.000 0.000 0.311 70 G C -3.264 171.645 174.900 0.015 0.000 1.270 70 G CA -1.818 43.273 45.100 -0.015 0.000 0.948 70 G HN 0.350 nan 8.290 nan 0.000 0.487 71 P HA 0.316 nan 4.420 nan 0.000 0.276 71 P C 0.383 177.727 177.300 0.073 0.000 1.243 71 P CA -0.149 63.100 63.100 0.249 0.000 0.768 71 P CB 1.228 33.041 31.700 0.188 0.000 0.856 72 A N 3.561 126.381 122.820 -0.001 0.000 2.561 72 A HA -0.020 4.300 4.320 -0.000 0.000 0.234 72 A C 0.155 177.701 177.584 -0.062 0.000 1.055 72 A CA 0.715 52.633 52.037 -0.198 0.000 0.756 72 A CB -0.431 18.271 19.000 -0.497 0.000 0.986 72 A HN 0.602 nan 8.150 nan 0.000 0.505 73 Y N 0.724 121.049 120.300 0.042 0.000 2.464 73 Y HA 0.058 4.607 4.550 -0.000 0.000 0.288 73 Y C 2.132 178.023 175.900 -0.015 0.000 1.133 73 Y CA 1.020 59.129 58.100 0.015 0.000 1.223 73 Y CB 0.130 38.597 38.460 0.012 0.000 1.187 73 Y HN 0.678 nan 8.280 nan 0.000 0.539 74 K N -0.062 120.441 120.400 0.171 0.000 2.281 74 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 74 K C 2.142 178.763 176.600 0.035 0.000 1.046 74 K CA 1.161 57.506 56.287 0.096 0.000 0.938 74 K CB -0.493 32.067 32.500 0.101 0.000 0.737 74 K HN 0.406 nan 8.250 nan 0.000 0.458 75 G N 1.494 110.305 108.800 0.020 0.000 2.443 75 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 75 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 75 G C 1.484 176.312 174.900 -0.120 0.000 1.131 75 G CA 0.278 45.358 45.100 -0.033 0.000 0.775 75 G HN 0.128 nan 8.290 nan 0.000 0.547 76 I N 1.701 122.173 120.570 -0.162 0.000 2.113 76 I HA -0.093 4.077 4.170 -0.000 0.000 0.238 76 I C 0.225 176.158 176.117 -0.306 0.000 1.070 76 I CA 1.115 62.201 61.300 -0.357 0.000 1.332 76 I CB -0.988 36.702 38.000 -0.516 0.000 1.044 76 I HN 0.111 nan 8.210 nan 0.000 0.402 77 P HA -0.141 nan 4.420 nan 0.000 0.218 77 P C 1.903 179.107 177.300 -0.159 0.000 1.149 77 P CA 1.687 64.690 63.100 -0.160 0.000 0.817 77 P CB -0.041 31.614 31.700 -0.074 0.000 0.785 78 I N 0.313 120.787 120.570 -0.159 0.000 2.179 78 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 78 I C 2.660 178.597 176.117 -0.301 0.000 1.088 78 I CA 1.568 62.717 61.300 -0.251 0.000 1.357 78 I CB -0.855 36.948 38.000 -0.329 0.000 1.051 78 I HN -0.085 nan 8.210 nan 0.000 0.409 79 A N 0.178 122.847 122.820 -0.253 0.000 1.933 79 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 79 A C 2.369 179.829 177.584 -0.208 0.000 1.175 79 A CA 2.374 54.286 52.037 -0.208 0.000 0.628 79 A CB -1.048 17.866 19.000 -0.142 0.000 0.814 79 A HN 0.390 nan 8.150 nan 0.000 0.444 80 T N -0.992 113.405 114.554 -0.262 0.000 2.674 80 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 80 T C 2.120 176.702 174.700 -0.198 0.000 1.039 80 T CA 2.028 63.950 62.100 -0.296 0.000 1.150 80 T CB -0.603 68.074 68.868 -0.319 0.000 0.864 80 T HN 0.567 nan 8.240 nan 0.000 0.427 81 T N 0.966 115.428 114.554 -0.154 0.000 2.867 81 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 81 T C 2.046 176.708 174.700 -0.063 0.000 1.057 81 T CA 1.741 63.784 62.100 -0.095 0.000 1.136 81 T CB -0.699 68.129 68.868 -0.067 0.000 0.874 81 T HN 0.403 nan 8.240 nan 0.000 0.466 82 T N 1.506 116.005 114.554 -0.092 0.000 2.777 82 T HA 0.081 4.431 4.350 -0.000 0.000 0.266 82 T C 2.286 176.984 174.700 -0.004 0.000 1.040 82 T CA 1.157 63.231 62.100 -0.043 0.000 1.141 82 T CB -0.675 68.127 68.868 -0.110 0.000 0.868 82 T HN 0.473 nan 8.240 nan 0.000 0.444 83 A N 1.058 123.858 122.820 -0.034 0.000 1.908 83 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 83 A C 2.584 180.173 177.584 0.008 0.000 1.181 83 A CA 1.439 53.481 52.037 0.009 0.000 0.627 83 A CB -1.070 17.914 19.000 -0.027 0.000 0.818 83 A HN 0.352 nan 8.150 nan 0.000 0.445 84 V N -0.276 119.618 119.914 -0.032 0.000 2.295 84 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 84 V C 3.064 179.161 176.094 0.006 0.000 1.049 84 V CA 1.959 64.241 62.300 -0.029 0.000 1.024 84 V CB -1.208 30.584 31.823 -0.052 0.000 0.648 84 V HN 0.619 nan 8.190 nan 0.000 0.447 85 A N -0.444 122.409 122.820 0.056 0.000 1.933 85 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 85 A C 2.209 179.917 177.584 0.206 0.000 1.175 85 A CA 1.699 53.832 52.037 0.160 0.000 0.628 85 A CB -0.523 18.572 19.000 0.157 0.000 0.814 85 A HN 0.510 nan 8.150 nan 0.000 0.444 86 L N -0.990 120.335 121.223 0.170 0.000 2.093 86 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 86 L C 3.066 180.016 176.870 0.134 0.000 1.085 86 L CA 1.066 56.030 54.840 0.207 0.000 0.755 86 L CB -0.438 41.706 42.059 0.142 0.000 0.904 86 L HN 0.441 nan 8.230 nan 0.000 0.435 87 A N -0.394 122.457 122.820 0.052 0.000 1.872 87 A HA -0.172 4.148 4.320 -0.000 0.000 0.214 87 A C 1.908 179.446 177.584 -0.075 0.000 1.187 87 A CA 1.693 53.730 52.037 0.000 0.000 0.614 87 A CB -0.375 18.621 19.000 -0.006 0.000 0.826 87 A HN 0.313 nan 8.150 nan 0.000 0.442 88 D N -1.293 119.007 120.400 -0.167 0.000 2.194 88 D HA -0.032 4.608 4.640 -0.000 0.000 0.204 88 D C 1.335 177.274 176.300 -0.602 0.000 0.964 88 D CA 0.987 54.758 54.000 -0.381 0.000 0.846 88 D CB -0.192 40.303 40.800 -0.508 0.000 0.962 88 D HN 0.580 nan 8.370 nan 0.000 0.490 89 H N -1.312 117.684 119.070 -0.123 0.000 2.740 89 H HA 0.177 4.733 4.556 -0.000 0.000 0.265 89 H C 0.743 175.775 175.328 -0.493 0.000 0.978 89 H CA 0.434 56.295 56.048 -0.313 0.000 1.198 89 H CB 0.778 30.294 29.762 -0.410 0.000 1.467 89 H HN 0.299 nan 8.280 nan 0.000 0.511 90 H N -0.237 118.853 119.070 0.033 0.000 3.078 90 H HA 0.061 4.617 4.556 -0.000 0.000 0.263 90 H C -0.013 175.313 175.328 -0.004 0.000 1.177 90 H CA 0.031 56.091 56.048 0.019 0.000 1.128 90 H CB 1.304 31.079 29.762 0.021 0.000 1.623 90 H HN 0.136 nan 8.280 nan 0.000 0.592 91 D N 1.219 121.651 120.400 0.053 0.000 2.811 91 D HA -0.161 4.479 4.640 -0.000 0.000 0.231 91 D C -0.686 175.633 176.300 0.033 0.000 1.157 91 D CA 0.321 54.334 54.000 0.022 0.000 0.716 91 D CB -1.281 39.524 40.800 0.007 0.000 1.077 91 D HN 0.094 nan 8.370 nan 0.000 0.428 92 V N 1.311 121.260 119.914 0.059 0.000 2.347 92 V HA 0.298 4.418 4.120 -0.000 0.000 0.280 92 V C 0.258 176.372 176.094 0.034 0.000 1.021 92 V CA -0.672 61.646 62.300 0.030 0.000 0.847 92 V CB 1.712 33.556 31.823 0.035 0.000 0.990 92 V HN 0.112 nan 8.190 nan 0.000 0.444 93 D N 3.527 123.936 120.400 0.014 0.000 2.485 93 D HA 0.222 4.862 4.640 -0.000 0.000 0.229 93 D C 0.003 176.328 176.300 0.041 0.000 1.101 93 D CA 0.080 54.099 54.000 0.031 0.000 0.906 93 D CB 1.173 41.983 40.800 0.017 0.000 1.019 93 D HN 0.515 nan 8.370 nan 0.000 0.516 94 T N 3.193 117.801 114.554 0.089 0.000 2.829 94 T HA 0.526 4.876 4.350 -0.000 0.000 0.282 94 T C -2.440 172.355 174.700 0.159 0.000 0.990 94 T CA -2.063 60.108 62.100 0.119 0.000 1.028 94 T CB 1.010 70.021 68.868 0.238 0.000 0.951 94 T HN 0.139 nan 8.240 nan 0.000 0.460 95 P HA 0.203 nan 4.420 nan 0.000 0.268 95 P C -1.350 176.042 177.300 0.153 0.000 1.208 95 P CA 0.065 63.205 63.100 0.067 0.000 0.777 95 P CB 0.090 31.795 31.700 0.010 0.000 0.875 96 Y N -0.288 120.053 120.300 0.068 0.000 2.634 96 Y HA 0.806 5.356 4.550 -0.000 0.000 0.340 96 Y C -0.970 174.953 175.900 0.038 0.000 1.058 96 Y CA -1.353 56.785 58.100 0.063 0.000 1.081 96 Y CB 0.963 39.451 38.460 0.047 0.000 1.295 96 Y HN 0.613 nan 8.280 nan 0.000 0.487 97 C N 2.956 122.345 119.300 0.150 0.000 3.239 97 C HA 0.843 5.303 4.460 -0.000 0.000 0.329 97 C C -1.661 173.177 174.990 -0.252 0.000 1.252 97 C CA -1.051 57.925 59.018 -0.070 0.000 1.323 97 C CB 0.321 28.019 27.740 -0.070 0.000 1.663 97 C HN 1.011 nan 8.230 nan 0.000 0.487 98 F N 3.747 123.397 119.950 -0.500 0.000 2.643 98 F HA 0.736 5.263 4.527 -0.000 0.000 0.314 98 F C -0.611 174.907 175.800 -0.471 0.000 1.096 98 F CA -0.728 56.799 58.000 -0.788 0.000 0.953 98 F CB 1.129 39.877 39.000 -0.421 0.000 1.345 98 F HN 0.695 nan 8.300 nan 0.000 0.468 99 N N 0.749 119.296 118.700 -0.255 0.000 2.443 99 N HA 0.444 5.184 4.740 -0.000 0.000 0.293 99 N C -1.413 174.061 175.510 -0.060 0.000 1.159 99 N CA -0.868 52.133 53.050 -0.081 0.000 0.904 99 N CB 1.844 40.438 38.487 0.178 0.000 1.214 99 N HN 0.776 nan 8.380 nan 0.000 0.513 100 R N 0.606 121.056 120.500 -0.083 0.000 2.297 100 R HA 0.232 4.572 4.340 -0.000 0.000 0.308 100 R C 0.288 176.548 176.300 -0.066 0.000 1.029 100 R CA -0.611 55.445 56.100 -0.073 0.000 0.929 100 R CB 1.659 31.927 30.300 -0.052 0.000 1.046 100 R HN 0.607 nan 8.270 nan 0.000 0.461 112 L N 1.553 122.705 121.223 -0.119 0.000 2.362 112 L HA 0.728 5.067 4.340 -0.000 0.000 0.271 112 L C -0.421 176.263 176.870 -0.311 0.000 1.002 112 L CA -1.068 53.651 54.840 -0.201 0.000 0.818 112 L CB 2.233 44.230 42.059 -0.102 0.000 1.298 112 L HN 0.154 nan 8.230 nan 0.000 0.420 113 V N 1.653 121.224 119.914 -0.572 0.000 2.495 113 V HA 0.942 5.062 4.120 -0.000 0.000 0.298 113 V C 0.501 176.293 176.094 -0.502 0.000 1.031 113 V CA 0.227 62.152 62.300 -0.625 0.000 0.871 113 V CB 0.998 32.146 31.823 -1.124 0.000 0.988 113 V HN 1.075 nan 8.190 nan 0.000 0.432 114 G N 4.045 112.667 108.800 -0.297 0.000 2.408 114 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.204 114 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.204 114 G C -0.088 174.601 174.900 -0.351 0.000 1.186 114 G CA -0.154 44.709 45.100 -0.394 0.000 1.139 114 G HN 0.766 nan 8.290 nan 0.000 0.563 115 S N 1.254 116.702 115.700 -0.421 0.000 2.614 115 S HA 0.492 4.962 4.470 -0.000 0.000 0.265 115 S C 0.504 175.021 174.600 -0.138 0.000 1.303 115 S CA -0.454 57.603 58.200 -0.238 0.000 1.000 115 S CB 0.724 63.798 63.200 -0.210 0.000 0.935 115 S HN 0.597 nan 8.310 nan 0.000 0.551 116 K N 1.421 121.770 120.400 -0.085 0.000 2.382 116 K HA 0.104 4.424 4.320 -0.000 0.000 0.275 116 K C -0.358 176.235 176.600 -0.013 0.000 1.009 116 K CA -0.375 55.885 56.287 -0.046 0.000 0.970 116 K CB 0.240 32.719 32.500 -0.035 0.000 0.934 116 K HN 0.310 nan 8.250 nan 0.000 0.479 117 L N 4.286 125.516 121.223 0.011 0.000 2.416 117 L HA 0.026 4.366 4.340 -0.000 0.000 0.243 117 L C 0.199 177.087 176.870 0.029 0.000 1.373 117 L CA 0.730 55.597 54.840 0.046 0.000 1.227 117 L CB -0.685 41.413 42.059 0.066 0.000 1.428 117 L HN 0.371 nan 8.230 nan 0.000 0.425 118 E N 0.735 120.950 120.200 0.026 0.000 2.222 118 E HA 0.617 4.966 4.350 -0.000 0.000 0.272 118 E C 0.675 177.294 176.600 0.031 0.000 0.982 118 E CA 0.300 56.712 56.400 0.020 0.000 0.842 118 E CB 1.590 31.296 29.700 0.010 0.000 1.144 118 E HN 0.515 nan 8.360 nan 0.000 0.397 119 G N 2.571 111.386 108.800 0.025 0.000 2.564 119 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.273 119 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.273 119 G C -0.372 174.555 174.900 0.046 0.000 1.242 119 G CA -0.133 44.986 45.100 0.032 0.000 0.951 119 G HN 0.534 nan 8.290 nan 0.000 0.564 120 R N -0.499 120.039 120.500 0.064 0.000 2.234 120 R HA 0.488 4.828 4.340 -0.000 0.000 0.324 120 R C -0.337 176.042 176.300 0.130 0.000 1.054 120 R CA -0.452 55.700 56.100 0.086 0.000 0.912 120 R CB 1.395 31.753 30.300 0.096 0.000 1.030 120 R HN 0.379 nan 8.270 nan 0.000 0.455 121 V N 4.984 124.947 119.914 0.082 0.000 2.370 121 V HA 0.253 4.373 4.120 -0.000 0.000 0.283 121 V C -0.200 175.897 176.094 0.005 0.000 1.023 121 V CA -0.792 61.549 62.300 0.069 0.000 0.857 121 V CB 1.425 33.254 31.823 0.009 0.000 0.985 121 V HN 0.663 nan 8.190 nan 0.000 0.443 122 M N 6.934 126.503 119.600 -0.052 0.000 2.113 122 M HA 0.519 4.999 4.480 -0.000 0.000 0.352 122 M C -1.056 175.156 176.300 -0.147 0.000 1.170 122 M CA 0.107 55.279 55.300 -0.213 0.000 1.053 122 M CB 0.680 32.879 32.600 -0.668 0.000 1.601 122 M HN 0.490 nan 8.290 nan 0.000 0.459 123 L N 5.953 127.114 121.223 -0.103 0.000 2.334 123 L HA 0.695 5.035 4.340 -0.000 0.000 0.277 123 L C -0.641 176.202 176.870 -0.046 0.000 1.075 123 L CA -1.085 53.738 54.840 -0.029 0.000 0.804 123 L CB 1.227 43.244 42.059 -0.070 0.000 1.174 123 L HN 0.653 nan 8.230 nan 0.000 0.438 124 V N -1.375 118.526 119.914 -0.021 0.000 2.531 124 V HA 0.703 4.823 4.120 -0.000 0.000 0.301 124 V C -0.928 175.133 176.094 -0.055 0.000 1.034 124 V CA -0.563 61.693 62.300 -0.074 0.000 0.865 124 V CB 2.040 33.733 31.823 -0.217 0.000 0.995 124 V HN 0.725 nan 8.190 nan 0.000 0.424 125 D N 1.626 122.033 120.400 0.011 0.000 2.752 125 D HA 0.298 4.938 4.640 -0.000 0.000 0.313 125 D C 0.002 176.414 176.300 0.186 0.000 1.225 125 D CA 0.286 54.319 54.000 0.054 0.000 0.976 125 D CB 2.706 43.545 40.800 0.065 0.000 1.443 125 D HN 0.695 nan 8.370 nan 0.000 0.515 126 D N -0.741 119.795 120.400 0.226 0.000 2.144 126 D HA -0.002 4.638 4.640 -0.000 0.000 0.207 126 D C 0.955 177.372 176.300 0.195 0.000 0.970 126 D CA 1.043 55.261 54.000 0.363 0.000 0.853 126 D CB -0.113 40.986 40.800 0.500 0.000 1.007 126 D HN 0.185 nan 8.370 nan 0.000 0.469 127 V N -2.816 117.186 119.914 0.146 0.000 3.007 127 V HA 0.464 4.584 4.120 -0.000 0.000 0.311 127 V C 0.604 176.735 176.094 0.062 0.000 1.120 127 V CA -1.024 61.323 62.300 0.079 0.000 0.980 127 V CB 2.076 33.952 31.823 0.088 0.000 1.033 127 V HN -0.036 nan 8.190 nan 0.000 0.429 128 I N 2.494 123.092 120.570 0.046 0.000 3.251 128 I HA 0.110 4.280 4.170 -0.000 0.000 0.277 128 I C 1.443 177.585 176.117 0.043 0.000 1.268 128 I CA 1.473 62.796 61.300 0.039 0.000 1.449 128 I CB -0.106 37.914 38.000 0.033 0.000 1.083 128 I HN 1.060 nan 8.210 nan 0.000 0.464 133 A N 1.294 124.137 122.820 0.038 0.000 1.940 133 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 133 A C 1.961 179.552 177.584 0.012 0.000 1.176 133 A CA 1.603 53.663 52.037 0.037 0.000 0.631 133 A CB -0.653 18.383 19.000 0.059 0.000 0.814 133 A HN 0.659 nan 8.150 nan 0.000 0.446 134 I N -1.568 119.000 120.570 -0.003 0.000 2.353 134 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 134 I C 2.745 178.779 176.117 -0.138 0.000 1.119 134 I CA 1.205 62.471 61.300 -0.056 0.000 1.417 134 I CB -0.308 37.665 38.000 -0.046 0.000 1.078 134 I HN 0.339 nan 8.210 nan 0.000 0.421 135 R N 0.962 121.410 120.500 -0.086 0.000 2.075 135 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 135 R C 2.146 178.394 176.300 -0.087 0.000 1.126 135 R CA 1.354 57.397 56.100 -0.095 0.000 0.963 135 R CB -0.030 30.295 30.300 0.041 0.000 0.858 135 R HN 0.372 nan 8.270 nan 0.000 0.435 136 E N -0.339 119.838 120.200 -0.038 0.000 2.097 136 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 136 E C 2.011 178.565 176.600 -0.076 0.000 1.000 136 E CA 1.653 58.038 56.400 -0.025 0.000 0.804 136 E CB -0.013 29.689 29.700 0.004 0.000 0.740 136 E HN 0.244 nan 8.360 nan 0.000 0.454 137 S N 0.554 116.181 115.700 -0.122 0.000 2.356 137 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 137 S C 1.979 176.341 174.600 -0.395 0.000 1.032 137 S CA 1.140 59.197 58.200 -0.238 0.000 1.005 137 S CB -0.118 62.943 63.200 -0.233 0.000 0.867 137 S HN 0.219 nan 8.310 nan 0.000 0.449 138 M N 0.957 120.292 119.600 -0.441 0.000 2.213 138 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 138 M C 2.083 178.197 176.300 -0.309 0.000 1.062 138 M CA 1.313 56.267 55.300 -0.576 0.000 1.105 138 M CB -0.423 31.457 32.600 -1.201 0.000 1.385 138 M HN 0.312 nan 8.290 nan 0.000 0.417 139 E N 0.223 120.333 120.200 -0.151 0.000 2.072 139 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 139 E C 1.899 178.491 176.600 -0.013 0.000 0.982 139 E CA 0.893 57.319 56.400 0.043 0.000 0.803 139 E CB -0.103 29.642 29.700 0.074 0.000 0.755 139 E HN 0.292 nan 8.360 nan 0.000 0.453 140 L N 0.921 122.102 121.223 -0.071 0.000 2.141 140 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 140 L C 1.944 178.767 176.870 -0.078 0.000 1.094 140 L CA 1.323 56.131 54.840 -0.054 0.000 0.763 140 L CB -0.058 41.976 42.059 -0.041 0.000 0.908 140 L HN 0.112 nan 8.230 nan 0.000 0.437 141 I N -1.172 119.300 120.570 -0.163 0.000 2.252 141 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 141 I C 2.442 178.523 176.117 -0.060 0.000 1.102 141 I CA 1.141 62.347 61.300 -0.155 0.000 1.385 141 I CB -0.218 37.620 38.000 -0.270 0.000 1.064 141 I HN 0.360 nan 8.210 nan 0.000 0.414 142 Q N 0.466 120.253 119.800 -0.022 0.000 2.046 142 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 142 Q C 2.488 178.499 176.000 0.018 0.000 0.975 142 Q CA 1.698 57.519 55.803 0.030 0.000 0.836 142 Q CB -0.297 28.498 28.738 0.096 0.000 0.896 142 Q HN 0.567 nan 8.270 nan 0.000 0.428 143 A N 1.564 124.392 122.820 0.014 0.000 1.940 143 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 143 A C 1.677 179.263 177.584 0.004 0.000 1.176 143 A CA 1.471 53.514 52.037 0.010 0.000 0.631 143 A CB -0.458 18.548 19.000 0.009 0.000 0.814 143 A HN 0.301 nan 8.150 nan 0.000 0.446 144 N N -0.652 118.047 118.700 -0.002 0.000 2.521 144 N HA -0.053 4.687 4.740 -0.000 0.000 0.188 144 N C 0.448 175.959 175.510 0.001 0.000 1.146 144 N CA 0.953 54.002 53.050 -0.001 0.000 0.893 144 N CB -0.026 38.462 38.487 0.000 0.000 0.975 144 N HN 0.632 nan 8.380 nan 0.000 0.451 145 K N -1.240 119.162 120.400 0.003 0.000 3.339 145 K HA -0.193 4.127 4.320 -0.000 0.000 0.299 145 K C -0.636 175.968 176.600 0.007 0.000 1.270 145 K CA 0.569 56.859 56.287 0.006 0.000 0.875 145 K CB -1.354 31.149 32.500 0.004 0.000 1.298 145 K HN 0.214 nan 8.250 nan 0.000 0.485 146 A N 0.545 123.367 122.820 0.004 0.000 2.281 146 A HA 0.591 4.911 4.320 -0.000 0.000 0.329 146 A C -0.599 176.990 177.584 0.008 0.000 1.122 146 A CA -0.586 51.455 52.037 0.007 0.000 0.850 146 A CB 0.725 19.728 19.000 0.005 0.000 1.207 146 A HN 0.300 nan 8.150 nan 0.000 0.495 147 D N 0.319 120.728 120.400 0.016 0.000 2.181 147 D HA 0.460 5.100 4.640 -0.000 0.000 0.248 147 D C -0.681 175.628 176.300 0.016 0.000 1.020 147 D CA 0.070 54.084 54.000 0.022 0.000 0.891 147 D CB 1.410 42.228 40.800 0.030 0.000 1.187 147 D HN 0.356 nan 8.370 nan 0.000 0.443 148 L N 1.799 123.032 121.223 0.018 0.000 2.261 148 L HA 0.308 4.648 4.340 -0.000 0.000 0.289 148 L C 1.285 178.167 176.870 0.020 0.000 1.059 148 L CA -0.373 54.466 54.840 -0.003 0.000 0.816 148 L CB 1.258 43.318 42.059 0.001 0.000 1.191 148 L HN 0.502 nan 8.230 nan 0.000 0.431 149 A N 3.228 126.062 122.820 0.023 0.000 1.970 149 A HA 0.493 4.813 4.320 -0.000 0.000 0.216 149 A C 0.999 178.597 177.584 0.024 0.000 1.170 149 A CA 1.038 53.104 52.037 0.048 0.000 0.645 149 A CB -0.053 19.008 19.000 0.102 0.000 0.816 149 A HN 0.814 nan 8.150 nan 0.000 0.447 150 G N -3.025 105.766 108.800 -0.015 0.000 2.320 150 G HA2 0.429 4.388 3.960 -0.000 0.000 0.297 150 G HA3 0.429 4.388 3.960 -0.000 0.000 0.297 150 G C -1.716 173.148 174.900 -0.060 0.000 1.344 150 G CA -0.058 45.027 45.100 -0.024 0.000 0.851 150 G HN 0.629 nan 8.290 nan 0.000 0.567 151 V N 0.322 120.209 119.914 -0.046 0.000 2.588 151 V HA 0.699 4.819 4.120 -0.000 0.000 0.304 151 V C -0.724 175.355 176.094 -0.025 0.000 1.042 151 V CA -0.731 61.540 62.300 -0.048 0.000 0.877 151 V CB 1.521 33.319 31.823 -0.043 0.000 0.996 151 V HN 0.993 nan 8.190 nan 0.000 0.425 152 L N 7.556 128.772 121.223 -0.013 0.000 2.298 152 L HA 0.836 5.176 4.340 -0.000 0.000 0.284 152 L C -0.281 176.659 176.870 0.116 0.000 1.013 152 L CA -0.080 54.779 54.840 0.032 0.000 0.824 152 L CB 1.559 43.641 42.059 0.038 0.000 1.221 152 L HN 0.594 nan 8.230 nan 0.000 0.418 153 V N 2.577 122.529 119.914 0.064 0.000 2.994 153 V HA 0.863 4.983 4.120 -0.000 0.000 0.318 153 V C 1.021 177.037 176.094 -0.131 0.000 1.085 153 V CA 0.006 62.344 62.300 0.064 0.000 0.998 153 V CB 1.025 32.850 31.823 0.003 0.000 1.063 153 V HN 0.851 nan 8.190 nan 0.000 0.447 154 A N 2.449 125.133 122.820 -0.227 0.000 1.898 154 A HA 0.322 4.642 4.320 -0.000 0.000 0.216 154 A C 0.885 178.125 177.584 -0.573 0.000 1.181 154 A CA 2.100 53.752 52.037 -0.642 0.000 0.620 154 A CB -0.343 18.240 19.000 -0.695 0.000 0.819 154 A HN 1.275 nan 8.150 nan 0.000 0.442 155 I N -0.936 119.376 120.570 -0.430 0.000 2.842 155 I HA 0.461 4.631 4.170 -0.000 0.000 0.297 155 I C -2.533 173.503 176.117 -0.135 0.000 1.380 155 I CA -0.805 60.313 61.300 -0.305 0.000 1.018 155 I CB 2.164 39.920 38.000 -0.406 0.000 1.311 155 I HN 0.385 nan 8.210 nan 0.000 0.439 156 D N 4.516 124.877 120.400 -0.065 0.000 2.677 156 D HA 0.436 5.076 4.640 -0.000 0.000 0.298 156 D C -1.507 174.830 176.300 0.063 0.000 1.250 156 D CA -0.824 53.199 54.000 0.038 0.000 0.888 156 D CB 1.098 41.909 40.800 0.019 0.000 1.397 156 D HN 0.532 nan 8.370 nan 0.000 0.461 157 R N 0.420 120.978 120.500 0.098 0.000 2.246 157 R HA 0.426 4.766 4.340 -0.000 0.000 0.332 157 R C 0.185 176.518 176.300 0.056 0.000 0.974 157 R CA -0.622 55.534 56.100 0.094 0.000 0.837 157 R CB 1.423 31.798 30.300 0.126 0.000 1.145 157 R HN 0.355 nan 8.270 nan 0.000 0.467 168 I N -0.966 119.631 120.570 0.045 0.000 2.500 168 I HA -0.080 4.090 4.170 -0.000 0.000 0.252 168 I C 1.959 178.105 176.117 0.048 0.000 1.142 168 I CA 1.872 63.199 61.300 0.045 0.000 1.451 168 I CB -0.508 37.513 38.000 0.036 0.000 1.093 168 I HN 0.415 nan 8.210 nan 0.000 0.430 169 Q N 1.847 121.671 119.800 0.041 0.000 2.135 169 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 169 Q C 2.143 178.168 176.000 0.040 0.000 0.981 169 Q CA 2.238 58.063 55.803 0.036 0.000 0.856 169 Q CB -0.303 28.452 28.738 0.028 0.000 0.902 169 Q HN 0.802 nan 8.270 nan 0.000 0.425 170 E N 0.292 120.520 120.200 0.046 0.000 2.107 170 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 170 E C 2.018 178.669 176.600 0.085 0.000 0.982 170 E CA 1.270 57.699 56.400 0.048 0.000 0.809 170 E CB -0.276 29.451 29.700 0.045 0.000 0.756 170 E HN 0.072 nan 8.360 nan 0.000 0.459 171 V N 1.790 121.777 119.914 0.121 0.000 2.343 171 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 171 V C 2.231 178.451 176.094 0.209 0.000 1.051 171 V CA 2.251 64.680 62.300 0.215 0.000 1.036 171 V CB -0.606 31.297 31.823 0.133 0.000 0.654 171 V HN 0.268 nan 8.190 nan 0.000 0.451 172 E N -0.151 120.117 120.200 0.113 0.000 2.051 172 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 172 E C 2.521 179.158 176.600 0.061 0.000 0.991 172 E CA 1.203 57.653 56.400 0.085 0.000 0.799 172 E CB -0.149 29.583 29.700 0.053 0.000 0.748 172 E HN 0.528 nan 8.360 nan 0.000 0.449 173 R N 0.674 121.193 120.500 0.033 0.000 2.062 173 R HA -0.120 4.220 4.340 -0.000 0.000 0.231 173 R C 2.013 178.280 176.300 -0.056 0.000 1.136 173 R CA 1.506 57.602 56.100 -0.006 0.000 0.948 173 R CB -0.191 30.101 30.300 -0.014 0.000 0.845 173 R HN 0.113 nan 8.270 nan 0.000 0.430 174 D N -0.029 120.312 120.400 -0.097 0.000 2.106 174 D HA -0.167 4.473 4.640 -0.000 0.000 0.191 174 D C 1.338 177.333 176.300 -0.510 0.000 0.997 174 D CA 1.514 55.309 54.000 -0.342 0.000 0.834 174 D CB -0.103 40.413 40.800 -0.475 0.000 0.956 174 D HN 0.169 nan 8.370 nan 0.000 0.448 175 F N -1.259 118.683 119.950 -0.013 0.000 2.678 175 F HA 0.326 4.853 4.527 -0.000 0.000 0.305 175 F C 1.732 177.524 175.800 -0.015 0.000 1.090 175 F CA 0.251 58.240 58.000 -0.018 0.000 1.272 175 F CB 0.541 39.524 39.000 -0.027 0.000 1.060 175 F HN 0.016 nan 8.300 nan 0.000 0.576 176 G N 1.007 109.869 108.800 0.102 0.000 2.160 176 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 176 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 176 G C 0.162 175.104 174.900 0.070 0.000 1.008 176 G CA 0.175 45.312 45.100 0.062 0.000 0.724 176 G HN 0.579 nan 8.290 nan 0.000 0.514 177 C N -1.851 117.502 119.300 0.088 0.000 2.913 177 C HA 1.002 5.461 4.460 -0.000 0.000 0.322 177 C C 0.798 175.817 174.990 0.049 0.000 1.292 177 C CA -0.602 58.453 59.018 0.061 0.000 1.649 177 C CB 1.550 29.321 27.740 0.053 0.000 2.139 177 C HN 1.786 nan 8.230 nan 0.000 0.475 178 A N 0.678 123.518 122.820 0.034 0.000 2.316 178 A HA 0.661 4.981 4.320 -0.000 0.000 0.284 178 A C -0.415 177.179 177.584 0.017 0.000 1.115 178 A CA -0.347 51.706 52.037 0.027 0.000 0.812 178 A CB 0.254 19.269 19.000 0.025 0.000 1.064 178 A HN 1.250 nan 8.150 nan 0.000 0.489 179 V N 3.730 123.655 119.914 0.018 0.000 2.370 179 V HA 0.452 4.572 4.120 -0.000 0.000 0.283 179 V C -0.009 176.088 176.094 0.004 0.000 1.023 179 V CA -0.131 62.174 62.300 0.010 0.000 0.857 179 V CB 0.693 32.526 31.823 0.016 0.000 0.985 179 V HN 0.752 nan 8.190 nan 0.000 0.443 180 I N 2.698 123.265 120.570 -0.004 0.000 2.846 180 I HA 0.990 5.160 4.170 -0.000 0.000 0.307 180 I C -0.179 175.919 176.117 -0.032 0.000 1.053 180 I CA -0.588 60.705 61.300 -0.011 0.000 1.050 180 I CB 2.567 40.563 38.000 -0.005 0.000 1.239 180 I HN 0.586 nan 8.210 nan 0.000 0.439 181 S N 2.838 118.505 115.700 -0.056 0.000 2.569 181 S HA 0.565 5.035 4.470 -0.000 0.000 0.280 181 S C 0.443 174.947 174.600 -0.159 0.000 1.111 181 S CA -0.867 57.261 58.200 -0.120 0.000 0.887 181 S CB 1.914 65.042 63.200 -0.120 0.000 1.095 181 S HN 0.732 nan 8.310 nan 0.000 0.476 182 I N 0.947 121.330 120.570 -0.312 0.000 2.226 182 I HA -0.041 4.129 4.170 -0.000 0.000 0.245 182 I C 0.863 176.847 176.117 -0.222 0.000 1.100 182 I CA 1.238 62.342 61.300 -0.328 0.000 1.374 182 I CB -0.269 37.232 38.000 -0.831 0.000 1.057 182 I HN 0.679 nan 8.210 nan 0.000 0.413 183 V N -2.780 116.985 119.914 -0.249 0.000 3.130 183 V HA 0.693 4.813 4.120 -0.000 0.000 0.310 183 V C -0.340 175.675 176.094 -0.132 0.000 1.158 183 V CA -0.767 61.444 62.300 -0.148 0.000 1.029 183 V CB 1.713 33.485 31.823 -0.085 0.000 1.057 183 V HN 0.161 nan 8.190 nan 0.000 0.436 184 S N 1.326 116.971 115.700 -0.092 0.000 2.664 184 S HA 0.608 5.078 4.470 -0.000 0.000 0.304 184 S C 0.638 175.192 174.600 -0.076 0.000 1.099 184 S CA -0.203 57.954 58.200 -0.071 0.000 1.003 184 S CB 1.666 64.845 63.200 -0.035 0.000 1.092 184 S HN 1.356 nan 8.310 nan 0.000 0.525 185 L N 1.875 123.068 121.223 -0.050 0.000 2.013 185 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 185 L C 2.596 179.465 176.870 -0.002 0.000 1.073 185 L CA 2.960 57.781 54.840 -0.031 0.000 0.753 185 L CB -1.844 40.270 42.059 0.092 0.000 0.890 185 L HN 1.067 nan 8.230 nan 0.000 0.432 186 T N -3.875 110.683 114.554 0.007 0.000 2.803 186 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 186 T C 1.630 176.332 174.700 0.004 0.000 1.052 186 T CA 1.379 63.483 62.100 0.008 0.000 1.136 186 T CB -0.688 68.184 68.868 0.007 0.000 0.864 186 T HN 0.388 nan 8.240 nan 0.000 0.467 187 D N 1.440 121.836 120.400 -0.007 0.000 2.144 187 D HA 0.053 4.693 4.640 -0.000 0.000 0.200 187 D C 2.184 178.508 176.300 0.041 0.000 0.978 187 D CA 0.696 54.698 54.000 0.004 0.000 0.833 187 D CB -0.217 40.568 40.800 -0.024 0.000 0.961 187 D HN 0.395 nan 8.370 nan 0.000 0.470 188 L N 0.537 121.774 121.223 0.023 0.000 2.083 188 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 188 L C 2.554 179.457 176.870 0.054 0.000 1.083 188 L CA 0.661 55.548 54.840 0.078 0.000 0.752 188 L CB -0.348 41.777 42.059 0.110 0.000 0.899 188 L HN -0.006 nan 8.230 nan 0.000 0.433 189 I N -0.382 120.193 120.570 0.009 0.000 2.179 189 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 189 I C 2.580 178.695 176.117 -0.003 0.000 1.088 189 I CA 1.571 62.855 61.300 -0.025 0.000 1.357 189 I CB -0.567 37.424 38.000 -0.015 0.000 1.051 189 I HN 0.242 nan 8.210 nan 0.000 0.409 190 T N 0.031 114.599 114.554 0.023 0.000 2.684 190 T HA -0.287 4.063 4.350 -0.000 0.000 0.267 190 T C 1.785 176.512 174.700 0.045 0.000 1.036 190 T CA 1.794 63.908 62.100 0.023 0.000 1.148 190 T CB -0.556 68.328 68.868 0.028 0.000 0.863 190 T HN 0.353 nan 8.240 nan 0.000 0.436 191 Y N 1.613 121.895 120.300 -0.030 0.000 2.114 191 Y HA -0.174 4.376 4.550 -0.000 0.000 0.282 191 Y C 2.046 177.927 175.900 -0.033 0.000 1.165 191 Y CA 1.382 59.473 58.100 -0.015 0.000 1.148 191 Y CB -0.439 38.032 38.460 0.018 0.000 0.972 191 Y HN 0.146 nan 8.280 nan 0.000 0.504 192 L N -0.311 120.968 121.223 0.093 0.000 2.156 192 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 192 L C 2.241 179.057 176.870 -0.090 0.000 1.095 192 L CA 1.413 56.229 54.840 -0.040 0.000 0.770 192 L CB -0.472 41.495 42.059 -0.155 0.000 0.914 192 L HN 0.278 nan 8.230 nan 0.000 0.439 193 E N -0.370 119.786 120.200 -0.073 0.000 2.106 193 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 193 E C 0.757 177.304 176.600 -0.089 0.000 0.984 193 E CA 0.675 57.033 56.400 -0.069 0.000 0.806 193 E CB 0.162 29.833 29.700 -0.049 0.000 0.750 193 E HN 0.543 nan 8.360 nan 0.000 0.458 194 Q N 0.000 119.728 119.800 -0.119 0.000 2.315 194 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 194 Q CA 0.000 55.715 55.803 -0.146 0.000 1.022 194 Q CB 0.000 28.663 28.738 -0.125 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481