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 1r3h_1_D DATA FIRST_RESID 4001 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 4001 I HA 0.000 nan 4.170 nan 0.000 0.288 4001 I C 0.000 176.204 176.117 0.145 0.000 1.063 4001 I CA 0.000 61.318 61.300 0.029 0.000 1.566 4001 I CB 0.000 38.027 38.000 0.045 0.000 1.214 4002 Q N 2.674 122.564 119.800 0.149 0.000 2.306 4002 Q HA 0.518 4.859 4.340 0.001 0.000 0.241 4002 Q C -0.950 175.176 176.000 0.210 0.000 0.948 4002 Q CA 0.220 56.147 55.803 0.208 0.000 0.886 4002 Q CB 1.408 30.238 28.738 0.153 0.000 1.227 4002 Q HN 0.335 nan 8.270 nan 0.000 0.457 4003 R N 0.201 120.868 120.500 0.278 0.000 2.867 4003 R HA 0.144 4.485 4.340 0.001 0.000 0.288 4003 R C -1.029 175.357 176.300 0.144 0.000 1.360 4003 R CA -0.075 56.151 56.100 0.210 0.000 1.042 4003 R CB 1.097 31.531 30.300 0.224 0.000 1.287 4003 R HN 0.605 nan 8.270 nan 0.000 0.404 4004 T N 4.889 119.490 114.554 0.078 0.000 2.934 4004 T HA 0.163 4.513 4.350 0.001 0.000 0.306 4004 T C -2.100 172.564 174.700 -0.061 0.000 1.042 4004 T CA -0.599 61.485 62.100 -0.027 0.000 1.145 4004 T CB 0.520 69.404 68.868 0.026 0.000 0.982 4004 T HN 0.321 nan 8.240 nan 0.000 0.544 4005 P HA 0.348 nan 4.420 nan 0.000 0.284 4005 P C -1.435 175.846 177.300 -0.032 0.000 1.258 4005 P CA -0.764 62.272 63.100 -0.107 0.000 0.824 4005 P CB 0.634 32.103 31.700 -0.385 0.000 1.038 4006 K N 2.305 122.724 120.400 0.032 0.000 2.339 4006 K HA 0.540 4.861 4.320 0.001 0.000 0.264 4006 K C -0.187 176.451 176.600 0.063 0.000 0.986 4006 K CA -0.862 55.456 56.287 0.051 0.000 0.866 4006 K CB 0.767 33.316 32.500 0.081 0.000 1.103 4006 K HN 0.195 nan 8.250 nan 0.000 0.441 4007 I N 2.393 122.999 120.570 0.060 0.000 2.440 4007 I HA 0.260 4.431 4.170 0.001 0.000 0.294 4007 I C -0.164 176.051 176.117 0.163 0.000 0.995 4007 I CA -0.620 60.734 61.300 0.090 0.000 1.306 4007 I CB 0.925 38.952 38.000 0.044 0.000 1.407 4007 I HN 0.716 nan 8.210 nan 0.000 0.501 4008 Q N 3.820 123.772 119.800 0.253 0.000 2.315 4008 Q HA 0.629 4.969 4.340 0.001 0.000 0.273 4008 Q C -1.485 174.741 176.000 0.376 0.000 1.053 4008 Q CA -0.651 55.359 55.803 0.344 0.000 0.817 4008 Q CB 3.307 32.306 28.738 0.435 0.000 1.326 4008 Q HN 0.430 nan 8.270 nan 0.000 0.423 4009 V N 2.850 122.983 119.914 0.366 0.000 2.407 4009 V HA 0.627 4.747 4.120 0.001 0.000 0.291 4009 V C -1.138 175.265 176.094 0.515 0.000 1.018 4009 V CA -0.789 61.682 62.300 0.286 0.000 0.842 4009 V CB -0.003 31.981 31.823 0.268 0.000 0.996 4009 V HN 0.742 nan 8.190 nan 0.000 0.426 4010 Y N 1.697 122.171 120.300 0.290 0.000 2.625 4010 Y HA 0.838 5.388 4.550 0.001 0.000 0.338 4010 Y C 0.357 176.401 175.900 0.240 0.000 1.123 4010 Y CA -1.031 57.280 58.100 0.351 0.000 1.046 4010 Y CB 0.995 39.576 38.460 0.201 0.000 1.299 4010 Y HN 0.495 nan 8.280 nan 0.000 0.464 4011 S N 0.585 116.558 115.700 0.456 0.000 2.477 4011 S HA 0.384 4.854 4.470 0.001 0.000 0.261 4011 S C 0.780 175.517 174.600 0.228 0.000 1.197 4011 S CA -0.250 58.134 58.200 0.307 0.000 1.015 4011 S CB 0.851 64.297 63.200 0.409 0.000 1.077 4011 S HN 0.816 nan 8.310 nan 0.000 0.505 4012 R N -0.590 119.990 120.500 0.133 0.000 2.221 4012 R HA 0.289 4.630 4.340 0.001 0.000 0.195 4012 R C -0.364 175.698 176.300 -0.398 0.000 0.956 4012 R CA 0.515 56.522 56.100 -0.154 0.000 1.064 4012 R CB 0.188 30.345 30.300 -0.238 0.000 1.049 4012 R HN 0.798 nan 8.270 nan 0.000 0.534 4013 H N -1.572 117.610 119.070 0.186 0.000 2.946 4013 H HA 0.412 4.969 4.556 0.001 0.000 0.365 4013 H C -2.561 172.856 175.328 0.149 0.000 1.197 4013 H CA -2.501 53.629 56.048 0.136 0.000 1.131 4013 H CB 0.901 30.724 29.762 0.102 0.000 1.849 4013 H HN -0.122 nan 8.280 nan 0.000 0.555 4014 P HA 0.128 nan 4.420 nan 0.000 0.266 4014 P C -0.757 176.653 177.300 0.183 0.000 1.193 4014 P CA -0.053 63.158 63.100 0.184 0.000 0.770 4014 P CB 0.422 32.196 31.700 0.123 0.000 0.836 4015 A N 2.616 125.550 122.820 0.191 0.000 2.363 4015 A HA 0.346 4.666 4.320 0.001 0.000 0.270 4015 A C -0.115 177.529 177.584 0.098 0.000 1.121 4015 A CA -0.334 51.811 52.037 0.181 0.000 0.800 4015 A CB 0.118 19.311 19.000 0.321 0.000 1.052 4015 A HN 0.582 nan 8.150 nan 0.000 0.493 4016 E N 2.690 122.920 120.200 0.049 0.000 2.279 4016 E HA 0.209 4.560 4.350 0.001 0.000 0.252 4016 E C -1.366 175.228 176.600 -0.010 0.000 0.894 4016 E CA -0.952 55.458 56.400 0.017 0.000 0.785 4016 E CB 0.939 30.637 29.700 -0.002 0.000 1.237 4016 E HN 0.628 nan 8.360 nan 0.000 0.418 4017 N N 1.597 120.304 118.700 0.012 0.000 2.411 4017 N HA 0.147 4.887 4.740 0.001 0.000 0.261 4017 N C 1.117 176.612 175.510 -0.025 0.000 1.248 4017 N CA 1.728 54.779 53.050 0.001 0.000 0.885 4017 N CB 0.779 39.285 38.487 0.032 0.000 1.062 4017 N HN 0.917 nan 8.380 nan 0.000 0.471 4018 G N 1.210 109.978 108.800 -0.053 0.000 2.313 4018 G HA2 -0.254 3.707 3.960 0.001 0.000 0.215 4018 G HA3 -0.254 3.707 3.960 0.001 0.000 0.215 4018 G C 0.294 175.144 174.900 -0.084 0.000 1.023 4018 G CA -0.255 44.812 45.100 -0.055 0.000 0.626 4018 G HN 0.510 nan 8.290 nan 0.000 0.503 4019 K N 0.684 121.026 120.400 -0.097 0.000 2.140 4019 K HA 0.541 4.861 4.320 0.001 0.000 0.237 4019 K C 0.051 176.549 176.600 -0.171 0.000 1.045 4019 K CA 0.111 56.332 56.287 -0.110 0.000 0.896 4019 K CB 0.852 33.298 32.500 -0.090 0.000 1.122 4019 K HN 0.147 nan 8.250 nan 0.000 0.503 4020 S N 0.563 116.165 115.700 -0.163 0.000 2.480 4020 S HA 0.243 4.714 4.470 0.001 0.000 0.286 4020 S C -0.505 173.958 174.600 -0.228 0.000 1.180 4020 S CA -0.583 57.485 58.200 -0.219 0.000 1.075 4020 S CB 0.325 63.414 63.200 -0.186 0.000 0.996 4020 S HN 0.500 nan 8.310 nan 0.000 0.487 4021 N N 1.889 120.391 118.700 -0.328 0.000 3.278 4021 N HA 0.552 5.293 4.740 0.001 0.000 0.307 4021 N C -1.962 173.432 175.510 -0.193 0.000 1.551 4021 N CA -0.650 52.298 53.050 -0.171 0.000 0.794 4021 N CB 0.940 39.317 38.487 -0.184 0.000 1.770 4021 N HN 0.502 nan 8.380 nan 0.000 0.612 4022 F N 0.844 120.951 119.950 0.262 0.000 2.529 4022 F HA 0.464 4.991 4.527 0.001 0.000 0.320 4022 F C -0.088 175.818 175.800 0.176 0.000 1.118 4022 F CA -0.819 57.330 58.000 0.249 0.000 0.915 4022 F CB 1.649 40.710 39.000 0.102 0.000 1.161 4022 F HN 0.189 nan 8.300 nan 0.000 0.445 4023 L N 4.695 125.903 121.223 -0.024 0.000 2.305 4023 L HA 0.478 4.819 4.340 0.001 0.000 0.281 4023 L C -0.895 175.801 176.870 -0.289 0.000 1.085 4023 L CA -0.084 54.337 54.840 -0.698 0.000 0.813 4023 L CB 0.305 41.530 42.059 -1.390 0.000 1.157 4023 L HN 0.483 nan 8.230 nan 0.000 0.436 4024 N N 3.241 121.724 118.700 -0.363 0.000 2.296 4024 N HA 0.362 5.103 4.740 0.001 0.000 0.294 4024 N C -1.576 173.741 175.510 -0.323 0.000 1.033 4024 N CA -0.337 52.516 53.050 -0.328 0.000 0.839 4024 N CB 1.862 39.978 38.487 -0.618 0.000 1.395 4024 N HN 0.573 nan 8.380 nan 0.000 0.479 4025 c N 3.903 122.458 118.600 -0.074 0.000 2.362 4025 c HA 0.381 4.952 4.570 0.001 0.000 0.309 4025 c C -0.782 173.438 174.090 0.216 0.000 1.110 4025 c CA -0.752 55.598 56.329 0.035 0.000 1.485 4025 c CB -1.620 40.906 42.510 0.026 0.000 1.949 4025 c HN 0.638 nan 8.230 nan 0.000 0.419 4026 Y N 6.036 126.408 120.300 0.119 0.000 2.436 4026 Y HA 0.488 5.038 4.550 0.001 0.000 0.343 4026 Y C 0.262 176.305 175.900 0.239 0.000 1.008 4026 Y CA -0.052 58.198 58.100 0.250 0.000 1.241 4026 Y CB 0.906 39.600 38.460 0.390 0.000 1.153 4026 Y HN 0.638 nan 8.280 nan 0.000 0.521 4027 V N 3.623 123.516 119.914 -0.035 0.000 2.513 4027 V HA 0.970 5.091 4.120 0.001 0.000 0.299 4027 V C -0.448 175.603 176.094 -0.073 0.000 1.035 4027 V CA -0.125 62.150 62.300 -0.041 0.000 0.889 4027 V CB 1.036 32.863 31.823 0.008 0.000 0.988 4027 V HN 0.865 nan 8.190 nan 0.000 0.440 4028 S N 1.482 117.246 115.700 0.107 0.000 2.671 4028 S HA 0.733 5.203 4.470 0.001 0.000 0.270 4028 S C 0.665 175.452 174.600 0.312 0.000 1.166 4028 S CA 0.214 58.548 58.200 0.224 0.000 0.868 4028 S CB 0.644 63.784 63.200 -0.099 0.000 1.190 4028 S HN 2.619 nan 8.310 nan 0.000 0.494 4029 G N 0.496 109.423 108.800 0.212 0.000 2.203 4029 G HA2 -0.156 3.805 3.960 0.001 0.000 0.263 4029 G HA3 -0.156 3.805 3.960 0.001 0.000 0.263 4029 G C -0.204 174.830 174.900 0.224 0.000 1.012 4029 G CA 1.044 46.247 45.100 0.172 0.000 0.749 4029 G HN 1.816 nan 8.290 nan 0.000 0.512 4030 F N -1.845 118.177 119.950 0.119 0.000 2.679 4030 F HA 0.927 5.455 4.527 0.001 0.000 0.341 4030 F C -0.293 175.740 175.800 0.389 0.000 1.095 4030 F CA -1.302 56.773 58.000 0.125 0.000 1.004 4030 F CB 1.757 40.690 39.000 -0.113 0.000 1.388 4030 F HN 0.431 nan 8.300 nan 0.000 0.505 4031 H N -0.001 119.327 119.070 0.430 0.000 2.987 4031 H HA 0.259 4.815 4.556 0.001 0.000 0.285 4031 H C -3.408 172.213 175.328 0.489 0.000 1.176 4031 H CA -1.076 55.240 56.048 0.447 0.000 1.596 4031 H CB 2.123 32.058 29.762 0.288 0.000 2.044 4031 H HN 0.459 nan 8.280 nan 0.000 0.500 4032 P HA 0.084 nan 4.420 nan 0.000 0.282 4032 P C 0.658 177.968 177.300 0.017 0.000 1.286 4032 P CA 0.204 63.179 63.100 -0.208 0.000 0.777 4032 P CB 0.591 32.201 31.700 -0.149 0.000 1.184 4033 S N -2.587 112.903 115.700 -0.351 0.000 2.562 4033 S HA -0.027 4.444 4.470 0.001 0.000 0.221 4033 S C 0.716 175.314 174.600 -0.004 0.000 0.975 4033 S CA 0.295 58.312 58.200 -0.305 0.000 0.918 4033 S CB -0.866 61.878 63.200 -0.760 0.000 0.772 4033 S HN 0.354 nan 8.310 nan 0.000 0.531 4034 D N 1.815 122.180 120.400 -0.057 0.000 2.429 4034 D HA 0.315 4.955 4.640 0.001 0.000 0.253 4034 D C -0.561 175.680 176.300 -0.099 0.000 1.294 4034 D CA 0.158 54.101 54.000 -0.096 0.000 1.063 4034 D CB -0.504 40.208 40.800 -0.146 0.000 1.096 4034 D HN 0.471 nan 8.370 nan 0.000 0.516 4035 I N 1.387 121.923 120.570 -0.058 0.000 2.892 4035 I HA 0.425 4.596 4.170 0.001 0.000 0.306 4035 I C -0.970 175.068 176.117 -0.132 0.000 1.078 4035 I CA -0.863 60.366 61.300 -0.118 0.000 1.032 4035 I CB 2.054 39.888 38.000 -0.277 0.000 1.229 4035 I HN 0.020 nan 8.210 nan 0.000 0.435 4036 E N 4.616 124.703 120.200 -0.188 0.000 2.260 4036 E HA 0.492 4.843 4.350 0.001 0.000 0.266 4036 E C -1.935 174.451 176.600 -0.357 0.000 0.887 4036 E CA -0.580 55.684 56.400 -0.227 0.000 0.777 4036 E CB 2.337 31.943 29.700 -0.157 0.000 1.205 4036 E HN 0.366 nan 8.360 nan 0.000 0.414 4037 V N 4.122 123.658 119.914 -0.630 0.000 2.448 4037 V HA 0.425 4.546 4.120 0.001 0.000 0.295 4037 V C -0.626 175.122 176.094 -0.577 0.000 1.025 4037 V CA -0.720 61.112 62.300 -0.781 0.000 0.859 4037 V CB 1.887 32.822 31.823 -1.479 0.000 0.988 4037 V HN 0.658 nan 8.190 nan 0.000 0.431 4038 D N 3.955 124.162 120.400 -0.322 0.000 2.757 4038 D HA 0.508 5.148 4.640 0.001 0.000 0.249 4038 D C -0.804 175.422 176.300 -0.123 0.000 1.168 4038 D CA -0.270 53.620 54.000 -0.182 0.000 0.870 4038 D CB 2.474 43.196 40.800 -0.130 0.000 1.411 4038 D HN 0.325 nan 8.370 nan 0.000 0.525 4039 L N 2.515 123.688 121.223 -0.082 0.000 2.312 4039 L HA 0.477 4.817 4.340 0.001 0.000 0.281 4039 L C -0.029 176.826 176.870 -0.025 0.000 1.070 4039 L CA -0.613 54.195 54.840 -0.053 0.000 0.805 4039 L CB 1.054 43.076 42.059 -0.061 0.000 1.174 4039 L HN 0.144 nan 8.230 nan 0.000 0.434 4040 L N 3.961 125.180 121.223 -0.007 0.000 2.329 4040 L HA 0.508 4.849 4.340 0.001 0.000 0.279 4040 L C -0.166 176.675 176.870 -0.049 0.000 1.014 4040 L CA -0.588 54.238 54.840 -0.022 0.000 0.814 4040 L CB 1.963 44.005 42.059 -0.029 0.000 1.257 4040 L HN 0.574 nan 8.230 nan 0.000 0.424 4041 K N 4.296 124.612 120.400 -0.140 0.000 2.449 4041 K HA 0.241 4.561 4.320 0.001 0.000 0.257 4041 K C -0.237 176.176 176.600 -0.311 0.000 0.989 4041 K CA -0.347 55.687 56.287 -0.423 0.000 0.916 4041 K CB 0.551 32.894 32.500 -0.261 0.000 1.136 4041 K HN 0.665 nan 8.250 nan 0.000 0.439 4042 N N 2.828 121.329 118.700 -0.333 0.000 2.741 4042 N HA -0.205 4.536 4.740 0.001 0.000 0.251 4042 N C 0.453 175.902 175.510 -0.102 0.000 1.112 4042 N CA 1.490 54.433 53.050 -0.178 0.000 0.750 4042 N CB -0.984 37.413 38.487 -0.150 0.000 1.119 4042 N HN 1.071 nan 8.380 nan 0.000 0.561 4043 G N -0.850 107.895 108.800 -0.092 0.000 2.179 4043 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 4043 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 4043 G C -0.377 174.493 174.900 -0.050 0.000 0.990 4043 G CA 0.329 45.396 45.100 -0.055 0.000 0.646 4043 G HN 0.476 nan 8.290 nan 0.000 0.517 4044 E N 0.289 120.452 120.200 -0.061 0.000 2.212 4044 E HA 0.515 4.865 4.350 0.001 0.000 0.268 4044 E C 0.233 176.808 176.600 -0.041 0.000 0.902 4044 E CA -1.068 55.305 56.400 -0.045 0.000 0.779 4044 E CB 1.615 31.291 29.700 -0.040 0.000 1.172 4044 E HN 0.574 nan 8.360 nan 0.000 0.409 4045 R N 1.395 121.875 120.500 -0.033 0.000 2.459 4045 R HA 0.498 4.839 4.340 0.001 0.000 0.281 4045 R C -0.293 175.996 176.300 -0.019 0.000 1.050 4045 R CA -0.422 55.660 56.100 -0.030 0.000 1.055 4045 R CB 0.422 30.700 30.300 -0.036 0.000 1.045 4045 R HN 0.374 nan 8.270 nan 0.000 0.495 4046 I N 2.623 123.185 120.570 -0.012 0.000 2.385 4046 I HA 0.107 4.278 4.170 0.001 0.000 0.294 4046 I C 1.107 177.222 176.117 -0.003 0.000 0.988 4046 I CA -0.633 60.668 61.300 0.001 0.000 1.265 4046 I CB 1.749 39.758 38.000 0.016 0.000 1.388 4046 I HN 0.787 nan 8.210 nan 0.000 0.480 4047 E N 4.349 124.550 120.200 0.002 0.000 1.996 4047 E HA -0.209 4.142 4.350 0.001 0.000 0.197 4047 E C 0.792 177.393 176.600 0.002 0.000 1.002 4047 E CA 1.055 57.456 56.400 0.001 0.000 0.840 4047 E CB -0.172 29.530 29.700 0.004 0.000 0.786 4047 E HN 0.459 nan 8.360 nan 0.000 0.469 4048 K N 2.146 122.548 120.400 0.004 0.000 2.307 4048 K HA 0.108 4.429 4.320 0.001 0.000 0.285 4048 K C -1.333 175.257 176.600 -0.017 0.000 1.073 4048 K CA 0.158 56.445 56.287 -0.001 0.000 0.996 4048 K CB 0.300 32.805 32.500 0.009 0.000 0.994 4048 K HN -0.108 nan 8.250 nan 0.000 0.452 4049 V N 5.125 125.022 119.914 -0.029 0.000 2.532 4049 V HA 0.192 4.313 4.120 0.001 0.000 0.294 4049 V C -0.593 175.444 176.094 -0.095 0.000 1.036 4049 V CA -0.750 61.516 62.300 -0.056 0.000 0.876 4049 V CB 1.502 33.331 31.823 0.011 0.000 1.012 4049 V HN 0.901 nan 8.190 nan 0.000 0.432 4050 E N 4.330 124.314 120.200 -0.360 0.000 2.446 4050 E HA 0.715 5.066 4.350 0.001 0.000 0.251 4050 E C -0.889 175.401 176.600 -0.517 0.000 1.087 4050 E CA -0.718 55.414 56.400 -0.447 0.000 0.937 4050 E CB 1.721 31.020 29.700 -0.668 0.000 1.254 4050 E HN 0.868 nan 8.360 nan 0.000 0.479 4051 H N -2.062 116.721 119.070 -0.479 0.000 2.883 4051 H HA 0.297 4.854 4.556 0.001 0.000 0.277 4051 H C -0.955 174.388 175.328 0.025 0.000 1.451 4051 H CA -0.807 55.063 56.048 -0.297 0.000 1.157 4051 H CB 0.487 29.650 29.762 -0.999 0.000 1.851 4051 H HN 0.523 nan 8.280 nan 0.000 0.566 4052 S N 0.110 115.779 115.700 -0.051 0.000 2.681 4052 S HA 0.251 4.722 4.470 0.001 0.000 0.270 4052 S C -0.388 174.127 174.600 -0.142 0.000 1.209 4052 S CA -0.603 57.565 58.200 -0.053 0.000 0.988 4052 S CB 0.607 63.870 63.200 0.104 0.000 1.006 4052 S HN 0.554 nan 8.310 nan 0.000 0.558 4053 D N 0.773 121.137 120.400 -0.061 0.000 2.339 4053 D HA 0.205 4.846 4.640 0.001 0.000 0.245 4053 D C -0.003 176.317 176.300 0.033 0.000 1.115 4053 D CA -0.320 53.659 54.000 -0.034 0.000 0.917 4053 D CB 0.420 41.203 40.800 -0.028 0.000 1.192 4053 D HN 0.438 nan 8.370 nan 0.000 0.428 4054 L N 1.253 122.511 121.223 0.057 0.000 2.455 4054 L HA 0.163 4.504 4.340 0.001 0.000 0.272 4054 L C 0.093 176.976 176.870 0.023 0.000 1.174 4054 L CA 0.985 55.878 54.840 0.089 0.000 0.869 4054 L CB 0.451 42.580 42.059 0.117 0.000 1.130 4054 L HN 0.275 nan 8.230 nan 0.000 0.474 4055 S N 3.234 118.864 115.700 -0.117 0.000 2.625 4055 S HA 0.821 5.292 4.470 0.001 0.000 0.271 4055 S C -1.194 173.001 174.600 -0.676 0.000 1.161 4055 S CA -0.563 57.367 58.200 -0.449 0.000 0.820 4055 S CB 0.827 63.723 63.200 -0.506 0.000 1.137 4055 S HN 0.452 nan 8.310 nan 0.000 0.470 4056 F N -0.354 119.280 119.950 -0.528 0.000 2.620 4056 F HA 0.870 5.397 4.527 0.001 0.000 0.320 4056 F C 0.258 175.984 175.800 -0.123 0.000 1.069 4056 F CA -0.951 56.750 58.000 -0.497 0.000 0.953 4056 F CB 0.888 39.523 39.000 -0.608 0.000 1.322 4056 F HN 0.415 nan 8.300 nan 0.000 0.479 4057 S N -0.183 115.651 115.700 0.224 0.000 2.694 4057 S HA 0.316 4.786 4.470 0.001 0.000 0.278 4057 S C 0.997 175.564 174.600 -0.055 0.000 1.152 4057 S CA -0.683 57.608 58.200 0.151 0.000 1.010 4057 S CB 1.243 64.525 63.200 0.137 0.000 1.104 4057 S HN 0.712 nan 8.310 nan 0.000 0.547 4058 K N 1.089 121.393 120.400 -0.160 0.000 2.209 4058 K HA -0.085 4.236 4.320 0.001 0.000 0.204 4058 K C 0.912 177.156 176.600 -0.594 0.000 1.048 4058 K CA 1.445 57.508 56.287 -0.372 0.000 0.940 4058 K CB -0.133 32.226 32.500 -0.234 0.000 0.729 4058 K HN 0.552 nan 8.250 nan 0.000 0.451 4059 D N -0.956 119.245 120.400 -0.331 0.000 2.324 4059 D HA -0.116 4.525 4.640 0.001 0.000 0.235 4059 D C -0.244 175.963 176.300 -0.155 0.000 1.095 4059 D CA 0.002 53.856 54.000 -0.244 0.000 0.871 4059 D CB -0.406 40.351 40.800 -0.072 0.000 0.906 4059 D HN 0.373 nan 8.370 nan 0.000 0.522 4060 W N 0.977 122.183 121.300 -0.157 0.000 2.589 4060 W HA -0.267 4.393 4.660 0.001 0.000 0.272 4060 W C 0.318 176.598 176.519 -0.398 0.000 1.060 4060 W CA 0.419 57.524 57.345 -0.399 0.000 0.533 4060 W CB -2.477 26.706 29.460 -0.462 0.000 2.084 4060 W HN 0.174 nan 8.180 nan 0.000 1.371 4061 S N 0.645 116.314 115.700 -0.052 0.000 2.513 4061 S HA 0.627 5.097 4.470 0.001 0.000 0.276 4061 S C -0.029 174.492 174.600 -0.132 0.000 1.254 4061 S CA -0.823 57.351 58.200 -0.044 0.000 1.053 4061 S CB 0.697 63.921 63.200 0.040 0.000 0.958 4061 S HN 0.081 nan 8.310 nan 0.000 0.491 4062 F N 2.132 121.900 119.950 -0.303 0.000 2.399 4062 F HA 0.515 5.043 4.527 0.001 0.000 0.313 4062 F C 0.324 175.884 175.800 -0.400 0.000 1.202 4062 F CA -0.359 57.355 58.000 -0.476 0.000 1.192 4062 F CB 0.536 39.097 39.000 -0.730 0.000 1.256 4062 F HN 0.755 nan 8.300 nan 0.000 0.558 4063 Y N -1.138 119.221 120.300 0.098 0.000 2.544 4063 Y HA 0.791 5.341 4.550 0.001 0.000 0.342 4063 Y C -1.924 174.114 175.900 0.230 0.000 1.062 4063 Y CA -1.979 56.189 58.100 0.114 0.000 1.023 4063 Y CB 0.940 39.419 38.460 0.033 0.000 1.308 4063 Y HN 0.430 nan 8.280 nan 0.000 0.457 4064 L N 3.604 125.084 121.223 0.429 0.000 2.455 4064 L HA 0.523 4.863 4.340 0.001 0.000 0.264 4064 L C -1.599 175.531 176.870 0.433 0.000 0.968 4064 L CA -0.997 54.098 54.840 0.424 0.000 0.827 4064 L CB 2.676 45.007 42.059 0.453 0.000 1.317 4064 L HN 0.772 nan 8.230 nan 0.000 0.407 4065 L N 2.694 124.168 121.223 0.418 0.000 2.280 4065 L HA 0.487 4.827 4.340 0.001 0.000 0.287 4065 L C -1.409 175.654 176.870 0.322 0.000 1.023 4065 L CA 0.054 55.156 54.840 0.436 0.000 0.819 4065 L CB 0.762 43.050 42.059 0.382 0.000 1.212 4065 L HN 0.305 nan 8.230 nan 0.000 0.420 4066 Y N 5.848 126.298 120.300 0.249 0.000 2.385 4066 Y HA 0.455 5.006 4.550 0.001 0.000 0.341 4066 Y C -0.400 175.569 175.900 0.115 0.000 0.965 4066 Y CA -0.270 57.915 58.100 0.141 0.000 1.180 4066 Y CB 0.608 39.077 38.460 0.015 0.000 1.139 4066 Y HN 0.584 nan 8.280 nan 0.000 0.502 4067 Y N -0.127 120.231 120.300 0.096 0.000 2.659 4067 Y HA 0.921 5.471 4.550 0.001 0.000 0.333 4067 Y C -0.358 175.586 175.900 0.073 0.000 1.064 4067 Y CA -1.671 56.453 58.100 0.040 0.000 1.141 4067 Y CB 1.712 40.177 38.460 0.009 0.000 1.316 4067 Y HN 0.399 nan 8.280 nan 0.000 0.509 4068 T N -0.005 114.685 114.554 0.226 0.000 2.977 4068 T HA 0.192 4.542 4.350 0.001 0.000 0.345 4068 T C -1.963 172.911 174.700 0.290 0.000 1.562 4068 T CA -0.751 61.452 62.100 0.171 0.000 1.090 4068 T CB 1.321 70.195 68.868 0.009 0.000 1.383 4068 T HN 0.833 nan 8.240 nan 0.000 0.484 4069 E N 2.343 122.668 120.200 0.207 0.000 2.259 4069 E HA 0.549 4.899 4.350 0.001 0.000 0.281 4069 E C -0.796 175.848 176.600 0.073 0.000 1.037 4069 E CA -0.356 56.012 56.400 -0.054 0.000 0.854 4069 E CB 0.393 29.987 29.700 -0.177 0.000 1.051 4069 E HN 0.404 nan 8.360 nan 0.000 0.409 4070 F N 0.465 120.257 119.950 -0.264 0.000 2.662 4070 F HA 0.553 5.080 4.527 0.001 0.000 0.312 4070 F C -1.090 174.566 175.800 -0.241 0.000 1.113 4070 F CA -1.378 56.481 58.000 -0.236 0.000 0.951 4070 F CB 1.197 39.995 39.000 -0.336 0.000 1.344 4070 F HN 0.150 nan 8.300 nan 0.000 0.462 4071 T N 1.218 115.481 114.554 -0.485 0.000 2.991 4071 T HA 0.530 4.881 4.350 0.001 0.000 0.347 4071 T C -3.023 171.397 174.700 -0.466 0.000 1.122 4071 T CA -1.835 59.950 62.100 -0.525 0.000 1.062 4071 T CB 0.743 69.465 68.868 -0.243 0.000 1.043 4071 T HN 0.572 nan 8.240 nan 0.000 0.491 4072 P HA 0.192 nan 4.420 nan 0.000 0.264 4072 P C 0.212 177.482 177.300 -0.049 0.000 1.183 4072 P CA 0.362 63.268 63.100 -0.324 0.000 0.763 4072 P CB 0.616 32.170 31.700 -0.243 0.000 0.807 4073 T N -2.019 112.598 114.554 0.106 0.000 2.838 4073 T HA 0.275 4.626 4.350 0.001 0.000 0.292 4073 T C 0.831 175.624 174.700 0.155 0.000 1.113 4073 T CA -0.729 61.434 62.100 0.105 0.000 1.008 4073 T CB 1.421 70.340 68.868 0.085 0.000 1.259 4073 T HN 0.274 nan 8.240 nan 0.000 0.520 4074 E N 0.149 120.414 120.200 0.108 0.000 2.478 4074 E HA -0.045 4.306 4.350 0.001 0.000 0.198 4074 E C 0.916 177.578 176.600 0.103 0.000 1.046 4074 E CA 0.814 57.275 56.400 0.100 0.000 0.870 4074 E CB 0.125 29.863 29.700 0.064 0.000 0.818 4074 E HN 0.563 nan 8.360 nan 0.000 0.527 4075 K N -0.219 120.246 120.400 0.107 0.000 2.362 4075 K HA 0.086 4.406 4.320 0.001 0.000 0.203 4075 K C 0.314 176.972 176.600 0.096 0.000 1.198 4075 K CA 0.009 56.347 56.287 0.084 0.000 0.908 4075 K CB -0.119 32.413 32.500 0.054 0.000 1.236 4075 K HN -0.160 nan 8.250 nan 0.000 0.487 4076 D N 2.904 123.379 120.400 0.124 0.000 2.426 4076 D HA -0.013 4.628 4.640 0.001 0.000 0.261 4076 D C -0.325 176.031 176.300 0.094 0.000 1.245 4076 D CA 0.508 54.548 54.000 0.068 0.000 0.917 4076 D CB 0.568 41.489 40.800 0.203 0.000 1.123 4076 D HN 0.102 nan 8.370 nan 0.000 0.508 4077 E N 2.463 122.608 120.200 -0.092 0.000 2.200 4077 E HA 0.258 4.608 4.350 0.001 0.000 0.283 4077 E C -1.524 174.963 176.600 -0.189 0.000 1.015 4077 E CA -0.438 55.975 56.400 0.021 0.000 0.819 4077 E CB 0.372 30.088 29.700 0.027 0.000 1.081 4077 E HN 0.271 nan 8.360 nan 0.000 0.397 4078 Y N 2.301 122.727 120.300 0.209 0.000 2.630 4078 Y HA 0.868 5.419 4.550 0.001 0.000 0.337 4078 Y C 0.323 176.313 175.900 0.149 0.000 1.051 4078 Y CA -0.330 57.838 58.100 0.114 0.000 1.121 4078 Y CB 2.198 40.644 38.460 -0.024 0.000 1.299 4078 Y HN 0.715 nan 8.280 nan 0.000 0.498 4079 A N -0.279 122.676 122.820 0.224 0.000 2.384 4079 A HA 0.587 4.907 4.320 0.001 0.000 0.299 4079 A C -2.119 175.504 177.584 0.065 0.000 1.056 4079 A CA -0.668 51.462 52.037 0.155 0.000 0.600 4079 A CB 0.648 19.715 19.000 0.113 0.000 1.394 4079 A HN 0.866 nan 8.150 nan 0.000 0.524 4080 c N 0.250 118.875 118.600 0.042 0.000 2.608 4080 c HA 0.823 5.394 4.570 0.001 0.000 0.325 4080 c C -0.367 173.707 174.090 -0.028 0.000 1.147 4080 c CA -0.379 55.944 56.329 -0.011 0.000 1.359 4080 c CB 0.861 43.364 42.510 -0.011 0.000 1.912 4080 c HN 0.946 nan 8.230 nan 0.000 0.466 4081 R N 4.120 124.581 120.500 -0.064 0.000 2.460 4081 R HA 0.857 5.198 4.340 0.001 0.000 0.303 4081 R C -1.331 174.899 176.300 -0.118 0.000 0.968 4081 R CA -0.313 55.744 56.100 -0.073 0.000 0.889 4081 R CB 1.519 31.779 30.300 -0.066 0.000 1.123 4081 R HN 0.673 nan 8.270 nan 0.000 0.455 4082 V N 3.055 122.905 119.914 -0.107 0.000 2.962 4082 V HA 0.463 4.583 4.120 0.001 0.000 0.313 4082 V C -1.007 175.022 176.094 -0.108 0.000 1.099 4082 V CA -1.083 61.130 62.300 -0.144 0.000 0.971 4082 V CB 2.390 34.121 31.823 -0.155 0.000 1.028 4082 V HN 0.830 nan 8.190 nan 0.000 0.430 4083 N N 1.646 120.275 118.700 -0.119 0.000 2.519 4083 N HA 0.484 5.225 4.740 0.001 0.000 0.286 4083 N C -1.256 174.222 175.510 -0.053 0.000 1.079 4083 N CA -0.578 52.426 53.050 -0.078 0.000 0.878 4083 N CB 1.152 39.587 38.487 -0.086 0.000 1.375 4083 N HN 0.831 nan 8.380 nan 0.000 0.514 4084 H N 1.817 120.807 119.070 -0.133 0.000 2.768 4084 H HA 0.231 4.787 4.556 0.001 0.000 0.371 4084 H C 0.874 176.161 175.328 -0.068 0.000 1.151 4084 H CA -0.676 55.294 56.048 -0.130 0.000 1.165 4084 H CB 1.633 31.291 29.762 -0.173 0.000 1.722 4084 H HN 0.226 nan 8.280 nan 0.000 0.543 4085 V N 2.287 121.905 119.914 -0.494 0.000 2.277 4085 V HA -0.297 3.823 4.120 0.001 0.000 0.255 4085 V C 1.942 178.010 176.094 -0.043 0.000 1.074 4085 V CA 2.470 64.610 62.300 -0.266 0.000 1.058 4085 V CB -1.581 30.043 31.823 -0.332 0.000 0.656 4085 V HN 0.888 nan 8.190 nan 0.000 0.449 4086 T N -1.325 113.320 114.554 0.151 0.000 3.667 4086 T HA 0.450 4.800 4.350 0.001 0.000 0.240 4086 T C -0.210 174.565 174.700 0.125 0.000 0.919 4086 T CA 0.148 62.359 62.100 0.184 0.000 0.928 4086 T CB -0.970 68.056 68.868 0.265 0.000 1.151 4086 T HN 0.327 nan 8.240 nan 0.000 0.644 4087 L N 0.266 121.529 121.223 0.067 0.000 2.470 4087 L HA 0.400 4.741 4.340 0.001 0.000 0.268 4087 L C 1.081 177.959 176.870 0.014 0.000 0.964 4087 L CA -0.735 54.128 54.840 0.038 0.000 0.839 4087 L CB 2.216 44.294 42.059 0.033 0.000 1.276 4087 L HN 0.172 nan 8.230 nan 0.000 0.403 4088 S N 1.853 117.560 115.700 0.012 0.000 2.461 4088 S HA 0.069 4.540 4.470 0.001 0.000 0.228 4088 S C 0.177 174.775 174.600 -0.003 0.000 1.005 4088 S CA 0.718 58.920 58.200 0.004 0.000 0.942 4088 S CB 0.158 63.362 63.200 0.006 0.000 0.776 4088 S HN 0.706 nan 8.310 nan 0.000 0.514 4089 Q N -0.453 119.345 119.800 -0.004 0.000 2.633 4089 Q HA 0.416 4.757 4.340 0.001 0.000 0.289 4089 Q C -3.286 172.706 176.000 -0.013 0.000 0.940 4089 Q CA -2.247 53.550 55.803 -0.010 0.000 0.785 4089 Q CB 0.185 28.918 28.738 -0.008 0.000 1.467 4089 Q HN -0.096 nan 8.270 nan 0.000 0.401 4090 P HA -0.024 nan 4.420 nan 0.000 0.263 4090 P C -0.868 176.419 177.300 -0.021 0.000 1.175 4090 P CA 0.234 63.318 63.100 -0.028 0.000 0.761 4090 P CB 0.382 32.064 31.700 -0.031 0.000 0.794 4091 K N 3.783 124.167 120.400 -0.027 0.000 2.265 4091 K HA 0.474 4.794 4.320 0.001 0.000 0.267 4091 K C -0.682 175.906 176.600 -0.019 0.000 0.994 4091 K CA -0.589 55.687 56.287 -0.018 0.000 0.860 4091 K CB 0.214 32.702 32.500 -0.020 0.000 1.099 4091 K HN 0.345 nan 8.250 nan 0.000 0.448 4092 I N 4.317 124.884 120.570 -0.005 0.000 2.420 4092 I HA 0.262 4.433 4.170 0.001 0.000 0.282 4092 I C -0.441 175.690 176.117 0.023 0.000 1.019 4092 I CA -1.090 60.212 61.300 0.003 0.000 1.130 4092 I CB 1.840 39.841 38.000 0.002 0.000 1.262 4092 I HN 0.031 nan 8.210 nan 0.000 0.454 4093 V N 6.957 126.892 119.914 0.036 0.000 2.532 4093 V HA 0.376 4.497 4.120 0.001 0.000 0.295 4093 V C 0.452 176.603 176.094 0.095 0.000 1.041 4093 V CA -0.723 61.616 62.300 0.064 0.000 0.926 4093 V CB 1.800 33.668 31.823 0.075 0.000 0.992 4093 V HN 0.630 nan 8.190 nan 0.000 0.457 4094 K N 2.460 122.926 120.400 0.109 0.000 2.179 4094 K HA 0.286 4.607 4.320 0.001 0.000 0.238 4094 K C -0.971 175.776 176.600 0.246 0.000 1.033 4094 K CA -0.593 55.786 56.287 0.154 0.000 0.926 4094 K CB 1.198 33.765 32.500 0.113 0.000 1.151 4094 K HN 0.644 nan 8.250 nan 0.000 0.492 4095 W N 2.866 124.224 121.300 0.097 0.000 2.322 4095 W HA 0.134 4.794 4.660 0.001 0.000 0.321 4095 W C -0.635 175.955 176.519 0.118 0.000 0.991 4095 W CA -0.805 56.609 57.345 0.115 0.000 1.448 4095 W CB 0.101 29.651 29.460 0.150 0.000 1.239 4095 W HN 0.491 nan 8.180 nan 0.000 0.399 4096 D N 2.926 123.134 120.400 -0.320 0.000 2.423 4096 D HA -0.008 4.632 4.640 0.001 0.000 0.238 4096 D C 1.564 177.260 176.300 -1.007 0.000 1.142 4096 D CA 0.303 54.037 54.000 -0.443 0.000 0.884 4096 D CB 1.266 41.928 40.800 -0.228 0.000 1.199 4096 D HN 0.257 nan 8.370 nan 0.000 0.438 4097 R N 1.567 121.610 120.500 -0.762 0.000 2.133 4097 R HA -0.097 4.243 4.340 0.001 0.000 0.247 4097 R C 0.096 176.034 176.300 -0.603 0.000 1.151 4097 R CA 1.372 56.979 56.100 -0.822 0.000 0.971 4097 R CB -0.626 29.474 30.300 -0.334 0.000 0.866 4097 R HN 0.707 nan 8.270 nan 0.000 0.447 4098 D N -1.507 118.675 120.400 -0.364 0.000 2.586 4098 D HA 0.268 4.909 4.640 0.001 0.000 0.254 4098 D C -0.166 176.083 176.300 -0.085 0.000 1.248 4098 D CA -0.125 53.792 54.000 -0.138 0.000 0.843 4098 D CB 0.345 41.105 40.800 -0.066 0.000 1.332 4098 D HN -0.031 nan 8.370 nan 0.000 0.523 4099 M N 0.000 119.576 119.600 -0.040 0.000 2.572 4099 M HA 0.000 4.481 4.480 0.001 0.000 0.227 4099 M CA 0.000 55.319 55.300 0.032 0.000 0.988 4099 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 4099 M HN 0.000 nan 8.290 nan 0.000 0.411