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 2oaw_1_D DATA FIRST_RESID 4006 DATA SEQUENCE KELVLALYDY QEKSPREVTM KKGDILTLLN STNKDWWKVE VKITVNGKTY DATA SEQUENCE ERQGFVPAAY VKKLD 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 4006 K HA 0.000 nan 4.320 nan 0.000 0.191 4006 K C 0.000 176.579 176.600 -0.034 0.000 0.988 4006 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 4006 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 4007 E N 1.698 121.869 120.200 -0.048 0.000 2.373 4007 E HA 0.226 4.576 4.350 0.000 0.000 0.267 4007 E C -0.268 176.314 176.600 -0.031 0.000 1.032 4007 E CA 0.043 56.413 56.400 -0.049 0.000 0.889 4007 E CB 0.521 30.169 29.700 -0.087 0.000 0.984 4007 E HN 0.248 nan 8.360 nan 0.000 0.425 4008 L N 1.684 122.898 121.223 -0.015 0.000 2.334 4008 L HA 0.545 4.885 4.340 0.000 0.000 0.270 4008 L C -0.040 176.845 176.870 0.026 0.000 1.018 4008 L CA -1.128 53.714 54.840 0.004 0.000 0.811 4008 L CB 1.626 43.689 42.059 0.007 0.000 1.271 4008 L HN 0.266 nan 8.230 nan 0.000 0.443 4009 V N -0.029 119.915 119.914 0.051 0.000 2.876 4009 V HA 0.598 4.718 4.120 0.000 0.000 0.312 4009 V C -0.912 175.220 176.094 0.064 0.000 1.085 4009 V CA -0.920 61.434 62.300 0.089 0.000 0.945 4009 V CB 2.080 34.008 31.823 0.175 0.000 1.017 4009 V HN 0.556 nan 8.190 nan 0.000 0.428 4010 L N 3.715 124.969 121.223 0.051 0.000 2.295 4010 L HA 0.884 5.224 4.340 0.000 0.000 0.285 4010 L C 0.619 177.493 176.870 0.005 0.000 1.035 4010 L CA -0.230 54.622 54.840 0.019 0.000 0.806 4010 L CB 1.112 43.168 42.059 -0.005 0.000 1.214 4010 L HN 1.122 nan 8.230 nan 0.000 0.426 4011 A N 5.935 128.759 122.820 0.007 0.000 2.444 4011 A HA 0.306 4.626 4.320 0.000 0.000 0.273 4011 A C 0.892 178.417 177.584 -0.098 0.000 1.136 4011 A CA -0.137 51.901 52.037 0.001 0.000 0.799 4011 A CB -0.253 18.779 19.000 0.053 0.000 1.081 4011 A HN 0.971 nan 8.150 nan 0.000 0.509 4012 L N 1.817 122.896 121.223 -0.241 0.000 2.209 4012 L HA 0.069 4.409 4.340 0.000 0.000 0.207 4012 L C -0.232 176.176 176.870 -0.769 0.000 1.094 4012 L CA 0.793 55.266 54.840 -0.611 0.000 0.790 4012 L CB -0.358 41.106 42.059 -0.991 0.000 0.932 4012 L HN 0.757 nan 8.230 nan 0.000 0.447 4013 Y N -1.978 118.323 120.300 0.002 0.000 2.562 4013 Y HA 0.344 4.894 4.550 0.000 0.000 0.345 4013 Y C -0.477 175.521 175.900 0.163 0.000 1.045 4013 Y CA -2.103 55.999 58.100 0.004 0.000 1.028 4013 Y CB 0.529 38.868 38.460 -0.203 0.000 1.297 4013 Y HN -0.204 nan 8.280 nan 0.000 0.463 4014 D N 1.160 121.741 120.400 0.301 0.000 2.455 4014 D HA 0.038 4.679 4.640 0.000 0.000 0.241 4014 D C -1.166 175.392 176.300 0.430 0.000 1.138 4014 D CA 0.838 55.000 54.000 0.270 0.000 0.877 4014 D CB 0.415 41.316 40.800 0.169 0.000 1.187 4014 D HN 0.512 nan 8.370 nan 0.000 0.451 4015 Y N 1.441 121.873 120.300 0.220 0.000 2.354 4015 Y HA 0.256 4.806 4.550 -0.000 0.000 0.330 4015 Y C -0.799 175.155 175.900 0.089 0.000 1.011 4015 Y CA -1.002 57.197 58.100 0.165 0.000 1.099 4015 Y CB 1.453 39.932 38.460 0.032 0.000 1.179 4015 Y HN 0.140 nan 8.280 nan 0.000 0.442 4016 Q N 4.562 123.987 119.800 -0.624 0.000 2.256 4016 Q HA 0.239 4.579 4.340 0.000 0.000 0.254 4016 Q C -0.654 174.908 176.000 -0.730 0.000 0.916 4016 Q CA -0.511 55.004 55.803 -0.480 0.000 0.932 4016 Q CB 0.800 29.384 28.738 -0.256 0.000 1.207 4016 Q HN 0.736 nan 8.270 nan 0.000 0.426 4017 E N 2.820 122.850 120.200 -0.284 0.000 2.392 4017 E HA -0.017 4.333 4.350 0.000 0.000 0.264 4017 E C -0.355 176.195 176.600 -0.083 0.000 1.024 4017 E CA -0.010 56.343 56.400 -0.078 0.000 0.903 4017 E CB 0.609 30.350 29.700 0.070 0.000 0.963 4017 E HN 0.724 nan 8.360 nan 0.000 0.432 4018 K N 1.357 121.754 120.400 -0.005 0.000 2.358 4018 K HA 0.145 4.465 4.320 0.000 0.000 0.200 4018 K C -0.123 176.476 176.600 -0.001 0.000 1.030 4018 K CA -0.223 56.057 56.287 -0.011 0.000 1.097 4018 K CB 0.536 33.043 32.500 0.012 0.000 0.862 4018 K HN 0.462 nan 8.250 nan 0.000 0.534 4019 S N -0.382 115.327 115.700 0.015 0.000 2.567 4019 S HA 0.306 4.776 4.470 0.000 0.000 0.270 4019 S C -2.558 172.059 174.600 0.029 0.000 1.152 4019 S CA -1.122 57.082 58.200 0.007 0.000 0.835 4019 S CB 1.874 65.063 63.200 -0.018 0.000 1.115 4019 S HN -0.136 nan 8.310 nan 0.000 0.459 4020 P HA -0.069 nan 4.420 nan 0.000 0.223 4020 P C 0.895 178.232 177.300 0.061 0.000 1.144 4020 P CA 0.875 63.996 63.100 0.036 0.000 0.783 4020 P CB -0.065 31.648 31.700 0.022 0.000 0.771 4021 R N -0.297 120.243 120.500 0.066 0.000 2.307 4021 R HA 0.088 4.428 4.340 0.000 0.000 0.199 4021 R C 0.748 177.173 176.300 0.209 0.000 1.000 4021 R CA 0.425 56.601 56.100 0.128 0.000 1.023 4021 R CB 0.073 30.426 30.300 0.089 0.000 0.908 4021 R HN 0.431 nan 8.270 nan 0.000 0.473 4022 E N 0.394 120.693 120.200 0.165 0.000 2.221 4022 E HA 0.272 4.622 4.350 0.000 0.000 0.268 4022 E C -1.223 175.503 176.600 0.209 0.000 0.933 4022 E CA -0.699 55.846 56.400 0.243 0.000 0.809 4022 E CB 2.805 32.683 29.700 0.297 0.000 1.190 4022 E HN -0.156 nan 8.360 nan 0.000 0.406 4023 V N 1.055 121.115 119.914 0.242 0.000 2.417 4023 V HA 0.359 4.479 4.120 0.000 0.000 0.291 4023 V C -0.314 175.932 176.094 0.253 0.000 1.024 4023 V CA -0.268 62.145 62.300 0.188 0.000 0.861 4023 V CB 1.563 33.459 31.823 0.122 0.000 0.985 4023 V HN 0.643 nan 8.190 nan 0.000 0.436 4024 T N 8.598 123.254 114.554 0.170 0.000 2.919 4024 T HA 0.457 4.807 4.350 0.000 0.000 0.302 4024 T C -0.115 174.686 174.700 0.168 0.000 1.031 4024 T CA 0.295 62.486 62.100 0.151 0.000 1.127 4024 T CB 0.406 69.309 68.868 0.058 0.000 0.952 4024 T HN 0.778 nan 8.240 nan 0.000 0.540 4025 M N 2.364 122.086 119.600 0.204 0.000 2.457 4025 M HA 0.440 4.920 4.480 0.000 0.000 0.300 4025 M C -0.471 175.921 176.300 0.153 0.000 1.141 4025 M CA -0.839 54.566 55.300 0.175 0.000 0.901 4025 M CB 2.753 35.476 32.600 0.205 0.000 1.687 4025 M HN 0.365 nan 8.290 nan 0.000 0.449 4026 K N 2.466 122.932 120.400 0.109 0.000 2.182 4026 K HA 0.323 4.643 4.320 0.000 0.000 0.262 4026 K C -0.470 176.179 176.600 0.082 0.000 0.957 4026 K CA -0.884 55.458 56.287 0.091 0.000 0.842 4026 K CB 1.093 33.631 32.500 0.062 0.000 1.099 4026 K HN 0.490 nan 8.250 nan 0.000 0.438 4027 K N 2.534 122.981 120.400 0.077 0.000 2.511 4027 K HA 0.005 4.325 4.320 0.000 0.000 0.280 4027 K C 0.547 177.157 176.600 0.016 0.000 1.008 4027 K CA 1.239 57.546 56.287 0.033 0.000 1.050 4027 K CB 0.109 32.620 32.500 0.019 0.000 0.889 4027 K HN 0.823 nan 8.250 nan 0.000 0.484 4028 G N 2.016 110.813 108.800 -0.004 0.000 2.213 4028 G HA2 -0.217 3.743 3.960 0.000 0.000 0.236 4028 G HA3 -0.217 3.743 3.960 0.000 0.000 0.236 4028 G C -0.518 174.390 174.900 0.012 0.000 0.991 4028 G CA 0.153 45.253 45.100 -0.001 0.000 0.629 4028 G HN 0.711 nan 8.290 nan 0.000 0.517 4029 D N 1.041 121.457 120.400 0.027 0.000 2.399 4029 D HA 0.447 5.087 4.640 0.000 0.000 0.241 4029 D C 0.767 177.086 176.300 0.032 0.000 1.133 4029 D CA 0.257 54.278 54.000 0.035 0.000 0.890 4029 D CB 0.736 41.568 40.800 0.053 0.000 1.201 4029 D HN 0.168 nan 8.370 nan 0.000 0.432 4030 I N 2.788 123.377 120.570 0.030 0.000 2.378 4030 I HA 0.371 4.541 4.170 0.000 0.000 0.291 4030 I C 0.017 176.154 176.117 0.034 0.000 0.992 4030 I CA -0.473 60.845 61.300 0.029 0.000 1.154 4030 I CB 0.783 38.795 38.000 0.020 0.000 1.315 4030 I HN 0.159 nan 8.210 nan 0.000 0.448 4031 L N 4.264 125.511 121.223 0.040 0.000 2.350 4031 L HA 0.525 4.865 4.340 0.000 0.000 0.260 4031 L C 0.045 176.934 176.870 0.030 0.000 1.015 4031 L CA -0.795 54.068 54.840 0.039 0.000 0.821 4031 L CB 2.378 44.469 42.059 0.054 0.000 1.370 4031 L HN 0.433 nan 8.230 nan 0.000 0.416 4032 T N 2.572 117.137 114.554 0.017 0.000 2.794 4032 T HA 0.333 4.683 4.350 0.000 0.000 0.296 4032 T C -0.288 174.409 174.700 -0.006 0.000 0.949 4032 T CA -0.253 61.848 62.100 0.001 0.000 1.101 4032 T CB 0.990 69.853 68.868 -0.007 0.000 0.905 4032 T HN 0.211 nan 8.240 nan 0.000 0.516 4033 L N 4.787 125.998 121.223 -0.020 0.000 2.305 4033 L HA 0.385 4.725 4.340 0.000 0.000 0.281 4033 L C 0.362 177.186 176.870 -0.076 0.000 1.085 4033 L CA 0.031 54.843 54.840 -0.047 0.000 0.813 4033 L CB 0.205 42.209 42.059 -0.092 0.000 1.157 4033 L HN 0.702 nan 8.230 nan 0.000 0.436 4034 L N 3.548 124.720 121.223 -0.085 0.000 2.467 4034 L HA 0.357 4.697 4.340 0.000 0.000 0.213 4034 L C 0.342 177.152 176.870 -0.099 0.000 1.053 4034 L CA 0.017 54.805 54.840 -0.087 0.000 0.847 4034 L CB 0.070 42.076 42.059 -0.089 0.000 1.075 4034 L HN 0.654 nan 8.230 nan 0.000 0.479 4035 N N -0.340 118.292 118.700 -0.113 0.000 2.455 4035 N HA 0.122 4.862 4.740 0.000 0.000 0.285 4035 N C -0.686 174.714 175.510 -0.184 0.000 1.080 4035 N CA 0.241 53.231 53.050 -0.100 0.000 0.932 4035 N CB 2.031 40.519 38.487 0.001 0.000 1.610 4035 N HN -0.048 nan 8.380 nan 0.000 0.493 4036 S N 0.338 115.829 115.700 -0.349 0.000 2.941 4036 S HA 0.066 4.536 4.470 0.000 0.000 0.251 4036 S C 1.039 175.476 174.600 -0.272 0.000 1.029 4036 S CA 0.012 57.743 58.200 -0.781 0.000 1.062 4036 S CB -0.409 61.950 63.200 -1.401 0.000 0.977 4036 S HN 0.546 nan 8.310 nan 0.000 0.552 4037 T N -1.180 113.349 114.554 -0.041 0.000 3.043 4037 T HA 0.107 4.457 4.350 0.000 0.000 0.263 4037 T C 0.739 175.532 174.700 0.155 0.000 1.094 4037 T CA 0.045 62.176 62.100 0.051 0.000 1.127 4037 T CB -0.454 68.436 68.868 0.037 0.000 0.905 4037 T HN 0.449 nan 8.240 nan 0.000 0.490 4038 N N 1.477 120.325 118.700 0.248 0.000 2.520 4038 N HA 0.070 4.810 4.740 0.000 0.000 0.273 4038 N C 0.573 176.303 175.510 0.368 0.000 1.155 4038 N CA -0.274 52.948 53.050 0.286 0.000 0.967 4038 N CB 1.104 39.783 38.487 0.319 0.000 1.092 4038 N HN -0.033 nan 8.380 nan 0.000 0.457 4039 K N 2.010 122.554 120.400 0.239 0.000 2.296 4039 K HA 0.025 4.345 4.320 0.000 0.000 0.200 4039 K C 0.325 176.951 176.600 0.044 0.000 1.048 4039 K CA 0.896 57.298 56.287 0.193 0.000 0.966 4039 K CB 0.294 32.864 32.500 0.117 0.000 0.754 4039 K HN 0.584 nan 8.250 nan 0.000 0.466 4040 D N -1.752 118.668 120.400 0.033 0.000 2.423 4040 D HA 0.031 4.671 4.640 0.000 0.000 0.212 4040 D C -0.284 175.708 176.300 -0.514 0.000 1.060 4040 D CA 0.363 54.241 54.000 -0.203 0.000 0.872 4040 D CB 0.473 41.238 40.800 -0.058 0.000 1.012 4040 D HN 0.040 nan 8.370 nan 0.000 0.503 4041 W N 0.214 121.516 121.300 0.004 0.000 2.900 4041 W HA 0.314 4.974 4.660 0.000 0.000 0.336 4041 W C -1.025 175.734 176.519 0.400 0.000 1.064 4041 W CA -0.902 56.490 57.345 0.078 0.000 1.237 4041 W CB 1.202 30.706 29.460 0.073 0.000 1.391 4041 W HN -0.267 nan 8.180 nan 0.000 0.468 4042 W N 3.191 124.676 121.300 0.308 0.000 2.606 4042 W HA 0.457 5.117 4.660 -0.000 0.000 0.332 4042 W C -0.024 176.589 176.519 0.157 0.000 1.052 4042 W CA -2.225 55.243 57.345 0.206 0.000 1.223 4042 W CB 1.374 30.875 29.460 0.069 0.000 1.383 4042 W HN 0.072 nan 8.180 nan 0.000 0.524 4043 K N 2.983 123.497 120.400 0.189 0.000 2.312 4043 K HA 0.402 4.722 4.320 0.000 0.000 0.287 4043 K C -0.341 176.179 176.600 -0.133 0.000 1.062 4043 K CA -0.121 55.989 56.287 -0.295 0.000 0.934 4043 K CB 0.559 32.805 32.500 -0.423 0.000 1.027 4043 K HN 0.380 nan 8.250 nan 0.000 0.478 4044 V N 0.440 120.268 119.914 -0.144 0.000 3.046 4044 V HA 0.570 4.690 4.120 0.000 0.000 0.316 4044 V C -0.852 175.198 176.094 -0.072 0.000 1.104 4044 V CA -0.952 61.319 62.300 -0.050 0.000 1.006 4044 V CB 1.758 33.600 31.823 0.031 0.000 1.058 4044 V HN 0.871 nan 8.190 nan 0.000 0.440 4045 E N 1.047 121.227 120.200 -0.033 0.000 2.199 4045 E HA 0.657 5.007 4.350 0.000 0.000 0.265 4045 E C -1.619 174.984 176.600 0.006 0.000 0.882 4045 E CA -0.682 55.706 56.400 -0.021 0.000 0.759 4045 E CB 2.268 31.954 29.700 -0.023 0.000 1.148 4045 E HN 0.715 nan 8.360 nan 0.000 0.412 4046 V N 4.450 124.374 119.914 0.017 0.000 2.617 4046 V HA 0.407 4.527 4.120 0.000 0.000 0.298 4046 V C -0.204 175.912 176.094 0.037 0.000 1.048 4046 V CA -0.643 61.676 62.300 0.031 0.000 0.964 4046 V CB 1.641 33.487 31.823 0.039 0.000 1.004 4046 V HN 0.602 nan 8.190 nan 0.000 0.466 4047 K N 4.711 125.136 120.400 0.041 0.000 2.345 4047 K HA 0.651 4.971 4.320 0.000 0.000 0.255 4047 K C -1.011 175.627 176.600 0.063 0.000 0.934 4047 K CA -0.482 55.836 56.287 0.052 0.000 0.801 4047 K CB 3.023 35.545 32.500 0.036 0.000 1.137 4047 K HN 0.599 nan 8.250 nan 0.000 0.424 4048 I N 0.963 121.590 120.570 0.095 0.000 2.785 4048 I HA 0.349 4.519 4.170 0.000 0.000 0.302 4048 I C -0.688 175.522 176.117 0.155 0.000 1.069 4048 I CA -0.462 60.898 61.300 0.100 0.000 1.045 4048 I CB 2.363 40.409 38.000 0.077 0.000 1.236 4048 I HN 0.734 nan 8.210 nan 0.000 0.429 4049 T N 3.780 118.409 114.554 0.126 0.000 2.829 4049 T HA 0.764 5.114 4.350 0.000 0.000 0.280 4049 T C -0.999 173.794 174.700 0.154 0.000 0.999 4049 T CA -0.609 61.580 62.100 0.149 0.000 0.983 4049 T CB 1.579 70.493 68.868 0.076 0.000 0.968 4049 T HN 0.288 nan 8.240 nan 0.000 0.446 4050 V N 3.554 123.609 119.914 0.236 0.000 2.577 4050 V HA 0.442 4.562 4.120 0.000 0.000 0.303 4050 V C -0.043 176.149 176.094 0.164 0.000 1.042 4050 V CA -1.162 61.239 62.300 0.169 0.000 0.872 4050 V CB 1.436 33.337 31.823 0.130 0.000 0.998 4050 V HN 1.054 nan 8.190 nan 0.000 0.423 4051 N N 3.582 122.337 118.700 0.091 0.000 2.696 4051 N HA -0.241 4.499 4.740 0.000 0.000 0.249 4051 N C 1.239 176.783 175.510 0.056 0.000 1.090 4051 N CA 1.833 54.923 53.050 0.068 0.000 0.716 4051 N CB -0.961 37.568 38.487 0.070 0.000 1.020 4051 N HN 1.614 nan 8.380 nan 0.000 0.548 4052 G N -1.611 107.221 108.800 0.053 0.000 2.253 4052 G HA2 -0.352 3.608 3.960 0.000 0.000 0.251 4052 G HA3 -0.352 3.608 3.960 0.000 0.000 0.251 4052 G C 0.064 174.967 174.900 0.005 0.000 0.998 4052 G CA 0.729 45.845 45.100 0.026 0.000 0.621 4052 G HN 0.504 nan 8.290 nan 0.000 0.524 4053 K N 1.280 121.685 120.400 0.008 0.000 2.172 4053 K HA 0.534 4.854 4.320 0.000 0.000 0.276 4053 K C -0.269 176.235 176.600 -0.160 0.000 1.013 4053 K CA -0.121 56.093 56.287 -0.121 0.000 0.913 4053 K CB 1.150 33.521 32.500 -0.214 0.000 1.055 4053 K HN 0.093 nan 8.250 nan 0.000 0.461 4054 T N 2.951 117.363 114.554 -0.237 0.000 2.767 4054 T HA 0.303 4.653 4.350 0.000 0.000 0.288 4054 T C -0.772 173.738 174.700 -0.318 0.000 0.963 4054 T CA -0.339 61.673 62.100 -0.146 0.000 1.019 4054 T CB 0.074 68.895 68.868 -0.079 0.000 0.923 4054 T HN 0.258 nan 8.240 nan 0.000 0.468 4055 Y N 1.068 121.370 120.300 0.002 0.000 2.549 4055 Y HA 0.594 5.144 4.550 -0.000 0.000 0.339 4055 Y C 0.697 176.598 175.900 0.001 0.000 1.053 4055 Y CA -1.259 56.843 58.100 0.002 0.000 1.105 4055 Y CB 1.566 40.028 38.460 0.003 0.000 1.258 4055 Y HN 0.561 nan 8.280 nan 0.000 0.478 4056 E N 0.869 121.168 120.200 0.165 0.000 2.317 4056 E HA 0.593 4.943 4.350 0.000 0.000 0.270 4056 E C -1.351 175.292 176.600 0.072 0.000 0.885 4056 E CA -1.310 55.143 56.400 0.088 0.000 0.760 4056 E CB 2.971 32.697 29.700 0.044 0.000 1.227 4056 E HN 0.480 nan 8.360 nan 0.000 0.434 4057 R N 1.788 122.316 120.500 0.046 0.000 2.561 4057 R HA 0.302 4.642 4.340 0.000 0.000 0.297 4057 R C -1.145 175.159 176.300 0.007 0.000 0.969 4057 R CA -0.389 55.730 56.100 0.030 0.000 0.879 4057 R CB 1.247 31.566 30.300 0.032 0.000 1.178 4057 R HN 0.456 nan 8.270 nan 0.000 0.445 4058 Q N 1.911 121.705 119.800 -0.010 0.000 2.274 4058 Q HA 0.701 5.041 4.340 0.000 0.000 0.260 4058 Q C -0.469 175.483 176.000 -0.080 0.000 0.974 4058 Q CA -0.843 54.923 55.803 -0.061 0.000 0.876 4058 Q CB 2.422 31.113 28.738 -0.079 0.000 1.297 4058 Q HN 0.922 nan 8.270 nan 0.000 0.446 4059 G N 0.751 109.442 108.800 -0.181 0.000 2.489 4059 G HA2 0.527 4.487 3.960 0.000 0.000 0.305 4059 G HA3 0.527 4.487 3.960 0.000 0.000 0.305 4059 G C -1.963 172.731 174.900 -0.343 0.000 1.311 4059 G CA -0.710 44.295 45.100 -0.159 0.000 0.813 4059 G HN 0.362 nan 8.290 nan 0.000 0.480 4060 F N 0.036 120.064 119.950 0.129 0.000 2.508 4060 F HA 0.718 5.245 4.527 0.000 0.000 0.325 4060 F C 0.549 176.529 175.800 0.299 0.000 1.090 4060 F CA -0.751 57.380 58.000 0.218 0.000 0.945 4060 F CB 2.444 41.543 39.000 0.165 0.000 1.156 4060 F HN 0.432 nan 8.300 nan 0.000 0.463 4061 V N -0.015 120.170 119.914 0.452 0.000 3.007 4061 V HA 0.709 4.829 4.120 0.000 0.000 0.311 4061 V C -2.914 173.008 176.094 -0.286 0.000 1.120 4061 V CA -3.032 59.315 62.300 0.077 0.000 0.980 4061 V CB 1.931 33.734 31.823 -0.035 0.000 1.033 4061 V HN 0.465 nan 8.190 nan 0.000 0.429 4062 P HA 0.214 nan 4.420 nan 0.000 0.267 4062 P C 0.727 177.520 177.300 -0.844 0.000 1.209 4062 P CA 0.488 62.723 63.100 -1.442 0.000 0.763 4062 P CB 1.313 31.994 31.700 -1.697 0.000 0.816 4063 A N 4.885 127.148 122.820 -0.928 0.000 1.940 4063 A HA -0.153 4.167 4.320 0.000 0.000 0.219 4063 A C 2.183 179.283 177.584 -0.807 0.000 1.176 4063 A CA 1.981 53.253 52.037 -1.275 0.000 0.631 4063 A CB -1.411 16.639 19.000 -1.584 0.000 0.814 4063 A HN 0.534 nan 8.150 nan 0.000 0.446 4064 A N -1.739 120.804 122.820 -0.462 0.000 2.076 4064 A HA -0.076 4.245 4.320 0.000 0.000 0.220 4064 A C 1.718 179.324 177.584 0.038 0.000 1.160 4064 A CA 1.401 53.337 52.037 -0.169 0.000 0.653 4064 A CB -0.640 18.310 19.000 -0.082 0.000 0.801 4064 A HN 0.586 nan 8.150 nan 0.000 0.455 4065 Y N -0.887 119.280 120.300 -0.221 0.000 2.466 4065 Y HA 0.302 4.852 4.550 0.000 0.000 0.272 4065 Y C 0.605 176.412 175.900 -0.155 0.000 1.169 4065 Y CA -0.433 57.653 58.100 -0.022 0.000 1.285 4065 Y CB -0.244 38.191 38.460 -0.042 0.000 1.078 4065 Y HN 0.194 nan 8.280 nan 0.000 0.523 4066 V N -2.421 117.440 119.914 -0.088 0.000 3.078 4066 V HA 0.613 4.733 4.120 0.000 0.000 0.311 4066 V C -0.768 175.313 176.094 -0.022 0.000 1.138 4066 V CA -1.644 60.627 62.300 -0.048 0.000 1.007 4066 V CB 2.827 34.679 31.823 0.049 0.000 1.045 4066 V HN -0.082 nan 8.190 nan 0.000 0.432 4067 K N 1.445 121.887 120.400 0.070 0.000 2.471 4067 K HA 0.494 4.814 4.320 0.000 0.000 0.252 4067 K C -0.720 175.979 176.600 0.165 0.000 0.938 4067 K CA -0.737 55.615 56.287 0.109 0.000 0.796 4067 K CB 1.952 34.462 32.500 0.017 0.000 1.161 4067 K HN 0.832 nan 8.250 nan 0.000 0.425 4068 K N 3.752 124.278 120.400 0.211 0.000 2.447 4068 K HA 0.068 4.388 4.320 0.000 0.000 0.281 4068 K C -0.009 176.626 176.600 0.058 0.000 1.031 4068 K CA 0.103 56.457 56.287 0.112 0.000 1.019 4068 K CB 0.414 32.945 32.500 0.053 0.000 0.918 4068 K HN 0.453 nan 8.250 nan 0.000 0.476 4069 L N 5.261 126.506 121.223 0.036 0.000 2.391 4069 L HA 0.008 4.348 4.340 0.000 0.000 0.249 4069 L C -0.540 176.335 176.870 0.007 0.000 1.308 4069 L CA -0.013 54.838 54.840 0.018 0.000 1.209 4069 L CB -1.314 40.753 42.059 0.014 0.000 1.401 4069 L HN 0.794 nan 8.230 nan 0.000 0.416 4070 D N 0.000 120.405 120.400 0.009 0.000 0.000 4070 D HA 0.000 4.640 4.640 0.000 0.000 0.000 4070 D CA 0.000 54.000 54.000 0.000 0.000 0.000 4070 D CB 0.000 40.799 40.800 -0.001 0.000 0.000 4070 D HN 0.000 nan 8.370 nan 0.000 0.000