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 2dlb_1_B DATA FIRST_RESID 4002 DATA SEQUENCE AGYLNNIALN LEIVLKNKAD SPEVSETLVT RICENLLLSK EVSFLKADGS DATA SEQUENCE VENFKLSDXE YEITNTEELP 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 4002 A HA 0.000 nan 4.320 nan 0.000 0.000 4002 A C 0.000 177.484 177.584 -0.167 0.000 0.000 4002 A CA 0.000 51.969 52.037 -0.113 0.000 0.000 4002 A CB 0.000 19.028 19.000 0.046 0.000 0.000 4003 G N -0.456 108.188 108.800 -0.260 0.000 2.448 4003 G HA2 0.544 4.482 3.960 -0.037 0.000 0.285 4003 G HA3 0.544 4.482 3.960 -0.037 0.000 0.285 4003 G C -0.838 173.761 174.900 -0.501 0.000 1.176 4003 G CA -0.216 44.766 45.100 -0.196 0.000 0.852 4003 G HN 0.237 nan 8.290 nan 0.000 0.530 4004 Y N -0.359 119.949 120.300 0.013 0.000 2.477 4004 Y HA 0.446 4.971 4.550 -0.041 0.000 0.347 4004 Y C -0.018 175.892 175.900 0.017 0.000 0.981 4004 Y CA -0.791 57.317 58.100 0.013 0.000 1.033 4004 Y CB 2.563 41.029 38.460 0.011 0.000 1.245 4004 Y HN 0.548 nan 8.280 nan 0.000 0.455 4005 L N 4.036 125.349 121.223 0.150 0.000 2.309 4005 L HA 0.574 4.892 4.340 -0.037 0.000 0.282 4005 L C -1.047 175.890 176.870 0.111 0.000 1.036 4005 L CA -0.301 54.603 54.840 0.105 0.000 0.806 4005 L CB 0.623 42.721 42.059 0.064 0.000 1.220 4005 L HN 0.672 nan 8.230 nan 0.000 0.429 4006 N N 3.994 122.745 118.700 0.085 0.000 2.314 4006 N HA 0.357 5.075 4.740 -0.037 0.000 0.294 4006 N C -1.459 174.076 175.510 0.042 0.000 1.029 4006 N CA -0.708 52.376 53.050 0.056 0.000 0.845 4006 N CB 1.705 40.215 38.487 0.040 0.000 1.321 4006 N HN 0.625 nan 8.380 nan 0.000 0.481 4007 N N 2.032 120.749 118.700 0.028 0.000 2.421 4007 N HA 0.468 5.187 4.740 -0.037 0.000 0.285 4007 N C -0.679 174.830 175.510 -0.002 0.000 1.027 4007 N CA -0.211 52.850 53.050 0.019 0.000 0.918 4007 N CB 1.854 40.353 38.487 0.020 0.000 1.152 4007 N HN 0.420 nan 8.380 nan 0.000 0.485 4008 I N 1.075 121.635 120.570 -0.016 0.000 2.498 4008 I HA 0.378 4.527 4.170 -0.037 0.000 0.290 4008 I C 0.115 176.207 176.117 -0.040 0.000 1.032 4008 I CA -0.860 60.413 61.300 -0.044 0.000 1.073 4008 I CB 1.878 39.824 38.000 -0.090 0.000 1.251 4008 I HN 0.402 nan 8.210 nan 0.000 0.426 4009 A N 7.490 130.288 122.820 -0.036 0.000 2.309 4009 A HA 0.753 5.051 4.320 -0.037 0.000 0.290 4009 A C -0.496 177.065 177.584 -0.039 0.000 1.206 4009 A CA -0.279 51.743 52.037 -0.025 0.000 0.850 4009 A CB 0.014 19.004 19.000 -0.016 0.000 1.118 4009 A HN 0.696 nan 8.150 nan 0.000 0.523 4010 L N 3.548 124.758 121.223 -0.022 0.000 2.305 4010 L HA 0.385 4.703 4.340 -0.037 0.000 0.284 4010 L C -0.491 176.390 176.870 0.018 0.000 1.013 4010 L CA -0.719 54.109 54.840 -0.019 0.000 0.819 4010 L CB 1.345 43.406 42.059 0.004 0.000 1.227 4010 L HN 0.605 nan 8.230 nan 0.000 0.417 4011 N N 5.632 124.338 118.700 0.009 0.000 2.501 4011 N HA 0.506 5.224 4.740 -0.037 0.000 0.245 4011 N C -0.882 174.652 175.510 0.039 0.000 0.974 4011 N CA -0.285 52.780 53.050 0.025 0.000 0.941 4011 N CB 2.069 40.562 38.487 0.010 0.000 1.122 4011 N HN 0.443 nan 8.380 nan 0.000 0.507 4012 L N 0.856 122.118 121.223 0.066 0.000 2.334 4012 L HA 0.493 4.812 4.340 -0.037 0.000 0.272 4012 L C 0.250 177.159 176.870 0.065 0.000 1.020 4012 L CA -0.839 54.051 54.840 0.084 0.000 0.812 4012 L CB 1.667 43.800 42.059 0.125 0.000 1.264 4012 L HN 0.289 nan 8.230 nan 0.000 0.439 4013 E N 2.526 122.761 120.200 0.059 0.000 2.191 4013 E HA 0.526 4.854 4.350 -0.037 0.000 0.263 4013 E C -1.083 175.544 176.600 0.046 0.000 0.881 4013 E CA -0.435 55.994 56.400 0.048 0.000 0.757 4013 E CB 1.406 31.128 29.700 0.037 0.000 1.147 4013 E HN 0.454 nan 8.360 nan 0.000 0.414 4014 I N 0.422 121.015 120.570 0.038 0.000 2.982 4014 I HA 0.745 4.893 4.170 -0.037 0.000 0.312 4014 I C -0.864 175.264 176.117 0.018 0.000 1.041 4014 I CA -1.295 60.020 61.300 0.026 0.000 1.053 4014 I CB 1.914 39.921 38.000 0.011 0.000 1.248 4014 I HN 0.136 nan 8.210 nan 0.000 0.471 4015 V N 4.224 124.145 119.914 0.011 0.000 2.495 4015 V HA 0.522 4.620 4.120 -0.037 0.000 0.298 4015 V C -0.221 175.872 176.094 -0.002 0.000 1.031 4015 V CA -0.479 61.826 62.300 0.007 0.000 0.871 4015 V CB 1.490 33.319 31.823 0.009 0.000 0.988 4015 V HN 0.527 nan 8.190 nan 0.000 0.432 4016 L N 4.794 126.016 121.223 -0.003 0.000 2.381 4016 L HA 0.578 4.896 4.340 -0.037 0.000 0.274 4016 L C -0.247 176.620 176.870 -0.004 0.000 0.988 4016 L CA -0.566 54.269 54.840 -0.009 0.000 0.824 4016 L CB 2.143 44.191 42.059 -0.018 0.000 1.263 4016 L HN 0.546 nan 8.230 nan 0.000 0.410 4017 K N 2.974 123.371 120.400 -0.005 0.000 2.159 4017 K HA 0.529 4.827 4.320 -0.037 0.000 0.266 4017 K C -0.862 175.735 176.600 -0.005 0.000 0.975 4017 K CA -0.671 55.614 56.287 -0.003 0.000 0.865 4017 K CB 1.656 34.156 32.500 -0.002 0.000 1.087 4017 K HN 0.642 nan 8.250 nan 0.000 0.446 4018 N N 0.791 119.489 118.700 -0.003 0.000 3.243 4018 N HA 0.328 5.046 4.740 -0.037 0.000 0.280 4018 N C -1.699 173.810 175.510 -0.001 0.000 1.545 4018 N CA -1.007 52.041 53.050 -0.004 0.000 0.854 4018 N CB 1.006 39.490 38.487 -0.005 0.000 1.612 4018 N HN 0.213 nan 8.380 nan 0.000 0.577 4019 K N -0.542 119.857 120.400 -0.002 0.000 2.270 4019 K HA 0.908 5.206 4.320 -0.037 0.000 0.255 4019 K C -1.337 175.263 176.600 0.000 0.000 0.936 4019 K CA -0.880 55.407 56.287 -0.001 0.000 0.809 4019 K CB 2.075 34.575 32.500 -0.001 0.000 1.131 4019 K HN 0.794 nan 8.250 nan 0.000 0.427 4020 A N 1.433 124.253 122.820 0.001 0.000 2.601 4020 A HA 0.283 4.582 4.320 -0.037 0.000 0.291 4020 A C -0.884 176.702 177.584 0.002 0.000 1.075 4020 A CA -0.713 51.325 52.037 0.002 0.000 0.671 4020 A CB 0.969 19.970 19.000 0.003 0.000 1.277 4020 A HN 0.683 nan 8.150 nan 0.000 0.417 4021 D N 0.724 121.125 120.400 0.003 0.000 2.363 4021 D HA 0.161 4.779 4.640 -0.037 0.000 0.220 4021 D C 0.673 176.975 176.300 0.003 0.000 0.994 4021 D CA 1.816 55.817 54.000 0.003 0.000 0.890 4021 D CB 0.171 40.972 40.800 0.003 0.000 0.906 4021 D HN 0.846 nan 8.370 nan 0.000 0.530 4022 S N -1.705 113.997 115.700 0.004 0.000 2.578 4022 S HA 0.300 4.749 4.470 -0.037 0.000 0.272 4022 S C -2.566 172.037 174.600 0.006 0.000 1.145 4022 S CA -0.974 57.229 58.200 0.005 0.000 0.835 4022 S CB 2.326 65.529 63.200 0.005 0.000 1.104 4022 S HN -0.293 nan 8.310 nan 0.000 0.458 4023 P HA 0.003 nan 4.420 nan 0.000 0.221 4023 P C 0.878 178.184 177.300 0.010 0.000 1.150 4023 P CA 1.200 64.305 63.100 0.008 0.000 0.800 4023 P CB 0.043 31.748 31.700 0.009 0.000 0.787 4024 E N 0.124 120.329 120.200 0.010 0.000 2.051 4024 E HA -0.116 4.212 4.350 -0.037 0.000 0.192 4024 E C 2.180 178.786 176.600 0.012 0.000 0.991 4024 E CA 1.088 57.494 56.400 0.011 0.000 0.799 4024 E CB -1.249 28.456 29.700 0.009 0.000 0.748 4024 E HN 0.009 nan 8.360 nan 0.000 0.449 4025 V N 0.404 120.324 119.914 0.009 0.000 2.343 4025 V HA -0.261 3.837 4.120 -0.037 0.000 0.247 4025 V C 2.342 178.441 176.094 0.008 0.000 1.051 4025 V CA 1.821 64.126 62.300 0.008 0.000 1.036 4025 V CB -0.598 31.229 31.823 0.006 0.000 0.654 4025 V HN 0.291 nan 8.190 nan 0.000 0.451 4026 S N -0.388 115.316 115.700 0.008 0.000 2.365 4026 S HA -0.280 4.168 4.470 -0.037 0.000 0.225 4026 S C 1.985 176.591 174.600 0.011 0.000 1.039 4026 S CA 2.163 60.367 58.200 0.007 0.000 1.033 4026 S CB -0.267 62.938 63.200 0.007 0.000 0.887 4026 S HN 0.731 nan 8.310 nan 0.000 0.447 4027 E N -0.357 119.853 120.200 0.017 0.000 2.106 4027 E HA -0.087 4.242 4.350 -0.037 0.000 0.192 4027 E C 2.155 178.773 176.600 0.029 0.000 0.984 4027 E CA 1.477 57.892 56.400 0.026 0.000 0.806 4027 E CB -0.306 29.412 29.700 0.031 0.000 0.750 4027 E HN 0.517 nan 8.360 nan 0.000 0.458 4028 T N 1.699 116.267 114.554 0.022 0.000 2.746 4028 T HA -0.131 4.197 4.350 -0.037 0.000 0.267 4028 T C 1.955 176.664 174.700 0.014 0.000 1.039 4028 T CA 0.815 62.928 62.100 0.022 0.000 1.142 4028 T CB -0.150 68.727 68.868 0.016 0.000 0.866 4028 T HN 0.095 nan 8.240 nan 0.000 0.444 4029 L N 0.508 121.734 121.223 0.006 0.000 2.046 4029 L HA -0.076 4.242 4.340 -0.037 0.000 0.208 4029 L C 2.668 179.530 176.870 -0.014 0.000 1.077 4029 L CA 0.926 55.764 54.840 -0.003 0.000 0.747 4029 L CB -0.673 41.383 42.059 -0.004 0.000 0.896 4029 L HN 0.139 nan 8.230 nan 0.000 0.432 4030 V N -0.590 119.319 119.914 -0.010 0.000 2.343 4030 V HA -0.270 3.829 4.120 -0.037 0.000 0.247 4030 V C 2.556 178.620 176.094 -0.050 0.000 1.051 4030 V CA 2.265 64.549 62.300 -0.027 0.000 1.036 4030 V CB -0.616 31.204 31.823 -0.006 0.000 0.654 4030 V HN 0.480 nan 8.190 nan 0.000 0.451 4031 T N -0.608 113.947 114.554 0.001 0.000 2.746 4031 T HA -0.240 4.088 4.350 -0.037 0.000 0.267 4031 T C 2.058 176.743 174.700 -0.024 0.000 1.039 4031 T CA 1.807 63.926 62.100 0.032 0.000 1.142 4031 T CB -0.231 68.700 68.868 0.105 0.000 0.866 4031 T HN 0.374 nan 8.240 nan 0.000 0.444 4032 R N 0.381 120.870 120.500 -0.019 0.000 2.081 4032 R HA -0.045 4.273 4.340 -0.037 0.000 0.235 4032 R C 2.258 178.520 176.300 -0.063 0.000 1.131 4032 R CA 1.121 57.205 56.100 -0.026 0.000 0.960 4032 R CB -0.285 30.006 30.300 -0.015 0.000 0.856 4032 R HN 0.252 nan 8.270 nan 0.000 0.436 4033 I N 0.514 121.035 120.570 -0.082 0.000 2.127 4033 I HA -0.346 3.802 4.170 -0.037 0.000 0.241 4033 I C 2.397 178.410 176.117 -0.174 0.000 1.075 4033 I CA 1.278 62.515 61.300 -0.105 0.000 1.334 4033 I CB -1.239 36.705 38.000 -0.093 0.000 1.040 4033 I HN 0.374 nan 8.210 nan 0.000 0.405 4034 C N 0.474 119.591 119.300 -0.305 0.000 2.440 4034 C HA -0.076 4.362 4.460 -0.037 0.000 0.278 4034 C C 2.649 177.359 174.990 -0.467 0.000 1.295 4034 C CA 0.195 58.868 59.018 -0.575 0.000 1.738 4034 C CB -0.811 26.172 27.740 -1.263 0.000 1.987 4034 C HN 0.483 nan 8.230 nan 0.000 0.492 4035 E N 1.352 121.401 120.200 -0.252 0.000 2.118 4035 E HA -0.148 4.180 4.350 -0.037 0.000 0.195 4035 E C 1.434 178.018 176.600 -0.028 0.000 0.992 4035 E CA 1.039 57.426 56.400 -0.022 0.000 0.804 4035 E CB -0.533 29.194 29.700 0.045 0.000 0.741 4035 E HN 0.615 nan 8.360 nan 0.000 0.458 4036 N N 0.287 118.950 118.700 -0.062 0.000 2.521 4036 N HA -0.005 4.713 4.740 -0.037 0.000 0.188 4036 N C 1.527 177.009 175.510 -0.047 0.000 1.146 4036 N CA 0.248 53.272 53.050 -0.042 0.000 0.893 4036 N CB 0.136 38.597 38.487 -0.043 0.000 0.975 4036 N HN 0.228 nan 8.380 nan 0.000 0.451 4037 L N -0.384 120.796 121.223 -0.071 0.000 2.477 4037 L HA 0.165 4.484 4.340 -0.037 0.000 0.220 4037 L C 1.847 178.709 176.870 -0.012 0.000 1.106 4037 L CA 0.099 54.908 54.840 -0.053 0.000 0.851 4037 L CB -0.065 41.942 42.059 -0.086 0.000 0.994 4037 L HN 0.062 nan 8.230 nan 0.000 0.462 4038 L N 0.101 121.332 121.223 0.013 0.000 2.129 4038 L HA -0.211 4.108 4.340 -0.037 0.000 0.212 4038 L C 1.659 178.552 176.870 0.039 0.000 1.087 4038 L CA 1.408 56.279 54.840 0.053 0.000 0.757 4038 L CB -0.224 41.885 42.059 0.083 0.000 0.896 4038 L HN 0.335 nan 8.230 nan 0.000 0.434 4039 L N -1.112 120.126 121.223 0.024 0.000 2.872 4039 L HA 0.166 4.484 4.340 -0.037 0.000 0.245 4039 L C 0.722 177.600 176.870 0.013 0.000 1.211 4039 L CA -0.455 54.397 54.840 0.020 0.000 1.013 4039 L CB 0.177 42.246 42.059 0.017 0.000 1.326 4039 L HN 0.004 nan 8.230 nan 0.000 0.525 4040 S N 0.313 116.019 115.700 0.010 0.000 2.563 4040 S HA 0.063 4.512 4.470 -0.037 0.000 0.284 4040 S C 1.200 175.809 174.600 0.014 0.000 1.331 4040 S CA -0.205 57.998 58.200 0.005 0.000 1.047 4040 S CB 1.013 64.210 63.200 -0.003 0.000 0.859 4040 S HN 0.214 nan 8.310 nan 0.000 0.514 4041 K N 1.109 121.516 120.400 0.012 0.000 2.323 4041 K HA 0.217 4.515 4.320 -0.037 0.000 0.197 4041 K C 0.569 177.187 176.600 0.029 0.000 1.043 4041 K CA 0.528 56.827 56.287 0.020 0.000 0.997 4041 K CB 0.255 32.763 32.500 0.013 0.000 0.807 4041 K HN 0.735 nan 8.250 nan 0.000 0.497 4042 E N 0.096 120.309 120.200 0.022 0.000 2.356 4042 E HA 0.311 4.639 4.350 -0.037 0.000 0.275 4042 E C -1.811 174.799 176.600 0.018 0.000 0.904 4042 E CA -0.575 55.845 56.400 0.033 0.000 0.757 4042 E CB 2.482 32.188 29.700 0.009 0.000 1.232 4042 E HN -0.197 nan 8.360 nan 0.000 0.442 4043 V N 2.268 122.215 119.914 0.055 0.000 2.735 4043 V HA 0.707 4.805 4.120 -0.037 0.000 0.310 4043 V C -1.345 174.739 176.094 -0.016 0.000 1.061 4043 V CA -0.164 62.122 62.300 -0.023 0.000 0.913 4043 V CB 2.112 33.929 31.823 -0.009 0.000 1.005 4043 V HN 0.715 nan 8.190 nan 0.000 0.428 4044 S N 5.548 121.112 115.700 -0.226 0.000 2.548 4044 S HA 0.781 5.229 4.470 -0.037 0.000 0.286 4044 S C -1.349 173.025 174.600 -0.377 0.000 1.098 4044 S CA -0.298 57.816 58.200 -0.144 0.000 0.930 4044 S CB 1.646 64.791 63.200 -0.091 0.000 1.070 4044 S HN 0.553 nan 8.310 nan 0.000 0.480 4045 F N 1.647 121.668 119.950 0.117 0.000 2.507 4045 F HA 0.543 5.040 4.527 -0.050 0.000 0.325 4045 F C -0.379 175.458 175.800 0.063 0.000 1.116 4045 F CA -0.916 57.145 58.000 0.101 0.000 0.930 4045 F CB 1.271 40.360 39.000 0.148 0.000 1.146 4045 F HN 0.342 nan 8.300 nan 0.000 0.447 4046 L N 4.751 126.088 121.223 0.190 0.000 2.265 4046 L HA 0.430 4.749 4.340 -0.037 0.000 0.288 4046 L C -0.447 176.499 176.870 0.127 0.000 1.058 4046 L CA -0.202 54.709 54.840 0.118 0.000 0.809 4046 L CB 0.254 42.353 42.059 0.066 0.000 1.179 4046 L HN 0.514 nan 8.230 nan 0.000 0.429 4047 K N 3.566 124.026 120.400 0.100 0.000 2.090 4047 K HA 0.514 4.812 4.320 -0.037 0.000 0.249 4047 K C 0.981 177.612 176.600 0.052 0.000 0.995 4047 K CA 0.034 56.367 56.287 0.077 0.000 0.914 4047 K CB 1.285 33.826 32.500 0.068 0.000 1.057 4047 K HN 0.738 nan 8.250 nan 0.000 0.462 4048 A N 1.430 124.274 122.820 0.041 0.000 2.019 4048 A HA -0.163 4.135 4.320 -0.037 0.000 0.219 4048 A C 1.278 178.877 177.584 0.024 0.000 1.164 4048 A CA 1.962 54.017 52.037 0.030 0.000 0.644 4048 A CB -0.507 18.507 19.000 0.024 0.000 0.805 4048 A HN 0.867 nan 8.150 nan 0.000 0.449 4049 D N -2.143 118.272 120.400 0.025 0.000 2.340 4049 D HA 0.266 4.884 4.640 -0.037 0.000 0.220 4049 D C 1.129 177.440 176.300 0.019 0.000 1.039 4049 D CA 0.842 54.853 54.000 0.019 0.000 0.866 4049 D CB -0.604 40.206 40.800 0.018 0.000 0.913 4049 D HN 0.743 nan 8.370 nan 0.000 0.523 4050 G N 0.100 108.914 108.800 0.023 0.000 2.157 4050 G HA2 -0.271 3.667 3.960 -0.037 0.000 0.248 4050 G HA3 -0.271 3.667 3.960 -0.037 0.000 0.248 4050 G C 0.344 175.257 174.900 0.021 0.000 0.979 4050 G CA 0.390 45.502 45.100 0.021 0.000 0.650 4050 G HN 0.821 nan 8.290 nan 0.000 0.529 4051 S N -0.964 114.751 115.700 0.025 0.000 2.632 4051 S HA 0.772 5.220 4.470 -0.037 0.000 0.271 4051 S C -0.018 174.604 174.600 0.037 0.000 1.260 4051 S CA -0.301 57.913 58.200 0.024 0.000 1.010 4051 S CB 2.758 65.971 63.200 0.022 0.000 0.965 4051 S HN 1.015 nan 8.310 nan 0.000 0.534 4052 V N 1.944 121.873 119.914 0.025 0.000 2.540 4052 V HA 0.473 4.572 4.120 -0.037 0.000 0.302 4052 V C -0.331 175.769 176.094 0.010 0.000 1.035 4052 V CA -0.668 61.652 62.300 0.034 0.000 0.873 4052 V CB 1.591 33.419 31.823 0.008 0.000 0.992 4052 V HN 0.984 nan 8.190 nan 0.000 0.428 4053 E N 3.699 123.929 120.200 0.050 0.000 2.171 4053 E HA 0.456 4.784 4.350 -0.037 0.000 0.271 4053 E C -1.124 175.343 176.600 -0.222 0.000 0.916 4053 E CA -0.766 55.581 56.400 -0.088 0.000 0.774 4053 E CB 1.754 31.498 29.700 0.073 0.000 1.128 4053 E HN 0.580 nan 8.360 nan 0.000 0.403 4054 N N 2.689 121.075 118.700 -0.523 0.000 2.362 4054 N HA 0.460 5.178 4.740 -0.037 0.000 0.298 4054 N C -1.196 173.849 175.510 -0.774 0.000 1.048 4054 N CA -0.279 52.517 53.050 -0.424 0.000 0.858 4054 N CB 1.217 39.572 38.487 -0.220 0.000 1.218 4054 N HN 0.272 nan 8.380 nan 0.000 0.488 4055 F N 0.160 120.161 119.950 0.085 0.000 2.556 4055 F HA 0.341 4.879 4.527 0.019 0.000 0.314 4055 F C 0.658 176.491 175.800 0.055 0.000 1.106 4055 F CA -1.011 57.039 58.000 0.084 0.000 0.911 4055 F CB 1.847 40.927 39.000 0.133 0.000 1.190 4055 F HN 0.138 nan 8.300 nan 0.000 0.448 4056 K N 2.693 123.222 120.400 0.214 0.000 2.379 4056 K HA 0.371 4.669 4.320 -0.037 0.000 0.284 4056 K C -1.092 175.592 176.600 0.139 0.000 1.044 4056 K CA -0.473 55.893 56.287 0.132 0.000 0.974 4056 K CB 0.570 33.128 32.500 0.096 0.000 0.962 4056 K HN 0.582 nan 8.250 nan 0.000 0.474 4057 L N 4.082 125.366 121.223 0.101 0.000 2.292 4057 L HA 0.203 4.521 4.340 -0.037 0.000 0.284 4057 L C 0.366 177.273 176.870 0.062 0.000 1.065 4057 L CA 0.687 55.578 54.840 0.084 0.000 0.806 4057 L CB 1.621 43.722 42.059 0.069 0.000 1.175 4057 L HN 0.803 nan 8.230 nan 0.000 0.431 4058 S N 1.804 117.537 115.700 0.056 0.000 2.502 4058 S HA 0.204 4.652 4.470 -0.037 0.000 0.228 4058 S C -0.055 174.568 174.600 0.038 0.000 1.061 4058 S CA -0.001 58.225 58.200 0.043 0.000 0.935 4058 S CB 0.313 63.536 63.200 0.039 0.000 0.809 4058 S HN 0.775 nan 8.310 nan 0.000 0.510 4062 Y N -0.619 119.686 120.300 0.007 0.000 2.615 4062 Y HA 0.793 5.321 4.550 -0.037 0.000 0.341 4062 Y C -1.271 174.633 175.900 0.006 0.000 1.089 4062 Y CA -0.881 57.224 58.100 0.008 0.000 1.049 4062 Y CB 1.996 40.460 38.460 0.007 0.000 1.296 4062 Y HN 0.555 nan 8.280 nan 0.000 0.470 4063 E N 1.858 122.105 120.200 0.078 0.000 2.363 4063 E HA 0.453 4.781 4.350 -0.037 0.000 0.281 4063 E C -1.844 174.831 176.600 0.125 0.000 0.953 4063 E CA -0.816 55.594 56.400 0.017 0.000 0.778 4063 E CB 2.072 31.749 29.700 -0.037 0.000 1.220 4063 E HN 0.803 nan 8.360 nan 0.000 0.431 4064 I N 3.769 124.411 120.570 0.121 0.000 2.556 4064 I HA 0.054 4.202 4.170 -0.037 0.000 0.284 4064 I C 0.919 177.067 176.117 0.052 0.000 1.114 4064 I CA 0.187 61.543 61.300 0.093 0.000 1.418 4064 I CB 1.233 39.284 38.000 0.085 0.000 1.394 4064 I HN 0.704 nan 8.210 nan 0.000 0.552 4065 T N 4.250 118.831 114.554 0.044 0.000 2.983 4065 T HA 0.059 4.387 4.350 -0.037 0.000 0.250 4065 T C 0.127 174.841 174.700 0.023 0.000 1.037 4065 T CA 0.503 62.621 62.100 0.030 0.000 1.142 4065 T CB -0.047 68.838 68.868 0.029 0.000 0.876 4065 T HN 0.811 nan 8.240 nan 0.000 0.455 4066 N N -0.119 118.595 118.700 0.025 0.000 2.710 4066 N HA 0.376 5.094 4.740 -0.037 0.000 0.257 4066 N C -1.918 173.604 175.510 0.019 0.000 1.327 4066 N CA -0.714 52.347 53.050 0.019 0.000 0.861 4066 N CB 1.213 39.709 38.487 0.015 0.000 1.532 4066 N HN -0.156 nan 8.380 nan 0.000 0.499 4067 T N 0.240 114.804 114.554 0.016 0.000 2.881 4067 T HA 0.511 4.839 4.350 -0.037 0.000 0.291 4067 T C -1.366 173.340 174.700 0.011 0.000 0.990 4067 T CA -0.526 61.582 62.100 0.014 0.000 0.976 4067 T CB 0.933 69.810 68.868 0.015 0.000 0.970 4067 T HN 0.539 nan 8.240 nan 0.000 0.438 4068 E N 1.758 121.964 120.200 0.009 0.000 2.246 4068 E HA 0.252 4.580 4.350 -0.037 0.000 0.266 4068 E C -0.764 175.840 176.600 0.006 0.000 0.880 4068 E CA -0.736 55.669 56.400 0.008 0.000 0.762 4068 E CB 2.353 32.058 29.700 0.008 0.000 1.180 4068 E HN 0.597 nan 8.360 nan 0.000 0.416 4069 E N 3.434 123.638 120.200 0.006 0.000 2.414 4069 E HA 0.065 4.393 4.350 -0.037 0.000 0.263 4069 E C -0.737 175.865 176.600 0.004 0.000 1.000 4069 E CA -0.058 56.345 56.400 0.005 0.000 0.914 4069 E CB 0.613 30.316 29.700 0.004 0.000 0.948 4069 E HN 0.364 nan 8.360 nan 0.000 0.444 4070 L N 5.531 126.757 121.223 0.004 0.000 2.379 4070 L HA 0.427 4.745 4.340 -0.037 0.000 0.269 4070 L C -1.345 175.527 176.870 0.003 0.000 1.084 4070 L CA -1.867 52.975 54.840 0.003 0.000 0.802 4070 L CB 0.482 42.542 42.059 0.003 0.000 1.175 4070 L HN 0.659 nan 8.230 nan 0.000 0.448 4071 P HA 0.000 nan 4.420 nan 0.000 0.216 4071 P CA 0.000 63.101 63.100 0.002 0.000 0.800 4071 P CB 0.000 31.701 31.700 0.002 0.000 0.726