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 3fym_1_A DATA FIRST_RESID 1002 DATA SEQUENCE KTVGEALKGR RERLGMTLTE LEQRTGIKRE MLVHIENNEF DQLPNKNYSE DATA SEQUENCE GFIRKYASVV NIEPNQLIQA HQDEIPSNQA EW 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 1002 K HA 0.000 nan 4.320 nan 0.000 0.191 1002 K C 0.000 176.699 176.600 0.165 0.000 0.988 1002 K CA 0.000 56.346 56.287 0.098 0.000 0.838 1002 K CB 0.000 32.545 32.500 0.076 0.000 1.064 1003 T N -1.805 112.794 114.554 0.076 0.000 2.788 1003 T HA 0.124 4.476 4.350 0.003 0.000 0.287 1003 T C 1.228 175.792 174.700 -0.226 0.000 1.007 1003 T CA -0.270 61.853 62.100 0.038 0.000 1.005 1003 T CB 1.494 70.374 68.868 0.020 0.000 1.012 1003 T HN 0.489 nan 8.240 nan 0.000 0.530 1004 V N 1.617 121.256 119.914 -0.457 0.000 2.407 1004 V HA 0.027 4.149 4.120 0.003 0.000 0.248 1004 V C 2.478 178.394 176.094 -0.298 0.000 1.055 1004 V CA 2.680 64.577 62.300 -0.671 0.000 1.049 1004 V CB -1.336 30.237 31.823 -0.415 0.000 0.662 1004 V HN 1.115 nan 8.190 nan 0.000 0.455 1005 G N -1.141 107.570 108.800 -0.149 0.000 2.408 1005 G HA2 -0.216 3.746 3.960 0.003 0.000 0.217 1005 G HA3 -0.216 3.746 3.960 0.003 0.000 0.217 1005 G C 1.390 176.216 174.900 -0.122 0.000 1.150 1005 G CA 0.848 45.870 45.100 -0.130 0.000 0.776 1005 G HN 0.610 nan 8.290 nan 0.000 0.542 1006 E N 0.488 120.630 120.200 -0.096 0.000 2.106 1006 E HA 0.031 4.383 4.350 0.003 0.000 0.192 1006 E C 2.909 179.468 176.600 -0.069 0.000 0.984 1006 E CA 0.675 57.040 56.400 -0.059 0.000 0.806 1006 E CB -0.143 29.540 29.700 -0.028 0.000 0.750 1006 E HN 0.396 nan 8.360 nan 0.000 0.458 1007 A N 1.207 123.960 122.820 -0.112 0.000 1.877 1007 A HA -0.179 4.142 4.320 0.003 0.000 0.216 1007 A C 2.191 179.704 177.584 -0.117 0.000 1.186 1007 A CA 1.148 53.129 52.037 -0.092 0.000 0.620 1007 A CB -0.685 18.250 19.000 -0.108 0.000 0.822 1007 A HN 0.124 nan 8.150 nan 0.000 0.443 1008 L N -0.722 120.365 121.223 -0.227 0.000 1.994 1008 L HA -0.204 4.138 4.340 0.003 0.000 0.208 1008 L C 2.674 179.471 176.870 -0.122 0.000 1.071 1008 L CA 2.028 56.647 54.840 -0.369 0.000 0.745 1008 L CB -0.450 41.051 42.059 -0.930 0.000 0.892 1008 L HN 0.461 nan 8.230 nan 0.000 0.431 1009 K N 0.164 120.534 120.400 -0.050 0.000 2.057 1009 K HA -0.163 4.159 4.320 0.003 0.000 0.207 1009 K C 2.060 178.691 176.600 0.051 0.000 1.049 1009 K CA 1.479 57.810 56.287 0.073 0.000 0.931 1009 K CB -0.363 32.161 32.500 0.041 0.000 0.714 1009 K HN 0.335 nan 8.250 nan 0.000 0.440 1010 G N 1.162 109.970 108.800 0.014 0.000 2.446 1010 G HA2 -0.322 3.640 3.960 0.003 0.000 0.217 1010 G HA3 -0.322 3.640 3.960 0.003 0.000 0.217 1010 G C 1.587 176.505 174.900 0.029 0.000 1.168 1010 G CA 1.111 46.221 45.100 0.017 0.000 0.771 1010 G HN 0.274 nan 8.290 nan 0.000 0.551 1011 R N 0.733 121.252 120.500 0.032 0.000 2.081 1011 R HA 0.012 4.354 4.340 0.003 0.000 0.235 1011 R C 2.501 178.845 176.300 0.074 0.000 1.131 1011 R CA 1.804 57.933 56.100 0.048 0.000 0.960 1011 R CB -0.741 29.588 30.300 0.047 0.000 0.856 1011 R HN 0.378 nan 8.270 nan 0.000 0.436 1012 R N 0.397 120.970 120.500 0.120 0.000 2.091 1012 R HA -0.158 4.184 4.340 0.003 0.000 0.238 1012 R C 1.843 178.176 176.300 0.055 0.000 1.136 1012 R CA 2.161 58.328 56.100 0.112 0.000 0.959 1012 R CB -0.188 30.209 30.300 0.161 0.000 0.856 1012 R HN 0.427 nan 8.270 nan 0.000 0.437 1013 E N -0.285 119.944 120.200 0.048 0.000 2.072 1013 E HA -0.145 4.207 4.350 0.003 0.000 0.190 1013 E C 2.196 178.810 176.600 0.022 0.000 0.982 1013 E CA 0.857 57.273 56.400 0.027 0.000 0.803 1013 E CB 0.001 29.715 29.700 0.023 0.000 0.755 1013 E HN 0.347 nan 8.360 nan 0.000 0.453 1014 R N 0.448 120.963 120.500 0.025 0.000 2.152 1014 R HA -0.076 4.266 4.340 0.003 0.000 0.232 1014 R C 2.164 178.475 176.300 0.019 0.000 1.117 1014 R CA 0.760 56.872 56.100 0.020 0.000 0.981 1014 R CB -0.169 30.143 30.300 0.021 0.000 0.870 1014 R HN 0.192 nan 8.270 nan 0.000 0.451 1015 L N -0.456 120.781 121.223 0.023 0.000 2.554 1015 L HA 0.105 4.447 4.340 0.003 0.000 0.226 1015 L C 1.196 178.072 176.870 0.010 0.000 1.137 1015 L CA 0.467 55.318 54.840 0.018 0.000 0.863 1015 L CB -0.033 42.040 42.059 0.024 0.000 0.985 1015 L HN 0.418 nan 8.230 nan 0.000 0.451 1016 G N 0.771 109.576 108.800 0.009 0.000 2.179 1016 G HA2 -0.359 3.603 3.960 0.003 0.000 0.257 1016 G HA3 -0.359 3.603 3.960 0.003 0.000 0.257 1016 G C 0.269 175.167 174.900 -0.004 0.000 1.010 1016 G CA 0.385 45.486 45.100 0.002 0.000 0.736 1016 G HN 0.333 nan 8.290 nan 0.000 0.513 1017 M N 2.328 121.926 119.600 -0.004 0.000 2.180 1017 M HA 0.478 4.960 4.480 0.003 0.000 0.358 1017 M C 1.188 177.472 176.300 -0.027 0.000 1.233 1017 M CA 0.112 55.401 55.300 -0.018 0.000 1.114 1017 M CB 0.676 33.263 32.600 -0.020 0.000 1.594 1017 M HN 0.433 nan 8.290 nan 0.000 0.467 1018 T N 1.695 116.227 114.554 -0.037 0.000 2.849 1018 T HA 0.303 4.654 4.350 0.003 0.000 0.284 1018 T C 1.226 175.884 174.700 -0.070 0.000 1.004 1018 T CA -0.867 61.206 62.100 -0.044 0.000 1.021 1018 T CB 0.878 69.723 68.868 -0.039 0.000 1.013 1018 T HN 0.785 nan 8.240 nan 0.000 0.527 1019 L N 0.618 121.797 121.223 -0.073 0.000 2.079 1019 L HA -0.119 4.223 4.340 0.003 0.000 0.210 1019 L C 3.114 179.922 176.870 -0.104 0.000 1.081 1019 L CA 1.576 56.355 54.840 -0.101 0.000 0.752 1019 L CB -1.150 40.856 42.059 -0.088 0.000 0.896 1019 L HN 0.851 nan 8.230 nan 0.000 0.433 1020 T N -0.662 113.846 114.554 -0.077 0.000 2.684 1020 T HA -0.235 4.117 4.350 0.003 0.000 0.267 1020 T C 2.204 176.859 174.700 -0.075 0.000 1.036 1020 T CA 1.781 63.839 62.100 -0.070 0.000 1.148 1020 T CB -0.418 68.418 68.868 -0.052 0.000 0.863 1020 T HN 0.606 nan 8.240 nan 0.000 0.436 1021 E N 1.198 121.356 120.200 -0.072 0.000 2.058 1021 E HA -0.100 4.252 4.350 0.003 0.000 0.194 1021 E C 2.051 178.593 176.600 -0.097 0.000 0.997 1021 E CA 1.539 57.897 56.400 -0.070 0.000 0.801 1021 E CB -1.072 28.594 29.700 -0.057 0.000 0.746 1021 E HN 0.403 nan 8.360 nan 0.000 0.450 1022 L N 0.877 122.018 121.223 -0.136 0.000 2.093 1022 L HA -0.043 4.298 4.340 0.003 0.000 0.208 1022 L C 2.527 179.282 176.870 -0.191 0.000 1.085 1022 L CA 2.693 57.410 54.840 -0.205 0.000 0.755 1022 L CB -0.230 41.629 42.059 -0.333 0.000 0.904 1022 L HN 0.582 nan 8.230 nan 0.000 0.435 1023 E N -1.055 119.049 120.200 -0.160 0.000 2.077 1023 E HA -0.282 4.069 4.350 0.003 0.000 0.193 1023 E C 2.073 178.613 176.600 -0.099 0.000 0.989 1023 E CA 1.386 57.706 56.400 -0.134 0.000 0.800 1023 E CB -0.109 29.524 29.700 -0.113 0.000 0.746 1023 E HN 0.670 nan 8.360 nan 0.000 0.452 1024 Q N -0.229 119.522 119.800 -0.083 0.000 2.061 1024 Q HA -0.138 4.204 4.340 0.003 0.000 0.204 1024 Q C 2.377 178.342 176.000 -0.058 0.000 0.984 1024 Q CA 1.297 57.063 55.803 -0.061 0.000 0.846 1024 Q CB -0.024 28.684 28.738 -0.051 0.000 0.902 1024 Q HN 0.160 nan 8.270 nan 0.000 0.421 1025 R N -0.273 120.186 120.500 -0.068 0.000 2.119 1025 R HA -0.046 4.296 4.340 0.003 0.000 0.222 1025 R C 2.243 178.512 176.300 -0.052 0.000 1.088 1025 R CA 1.724 57.791 56.100 -0.055 0.000 0.984 1025 R CB -0.232 30.033 30.300 -0.058 0.000 0.884 1025 R HN 0.440 nan 8.270 nan 0.000 0.447 1026 T N -4.100 110.408 114.554 -0.076 0.000 3.040 1026 T HA 0.164 4.515 4.350 0.003 0.000 0.252 1026 T C 1.484 176.156 174.700 -0.047 0.000 1.064 1026 T CA 0.707 62.771 62.100 -0.060 0.000 1.110 1026 T CB 0.495 69.304 68.868 -0.098 0.000 0.921 1026 T HN 0.326 nan 8.240 nan 0.000 0.480 1027 G N 1.790 110.554 108.800 -0.060 0.000 2.168 1027 G HA2 -0.231 3.731 3.960 0.003 0.000 0.263 1027 G HA3 -0.231 3.731 3.960 0.003 0.000 0.263 1027 G C 0.040 174.899 174.900 -0.069 0.000 0.977 1027 G CA 0.279 45.349 45.100 -0.049 0.000 0.659 1027 G HN 0.683 nan 8.290 nan 0.000 0.533 1028 I N 1.144 121.638 120.570 -0.126 0.000 2.342 1028 I HA 0.252 4.424 4.170 0.003 0.000 0.291 1028 I C 0.883 176.884 176.117 -0.194 0.000 1.010 1028 I CA -0.666 60.494 61.300 -0.232 0.000 1.308 1028 I CB 0.993 38.766 38.000 -0.378 0.000 1.400 1028 I HN -0.024 nan 8.210 nan 0.000 0.488 1029 K N 5.965 126.263 120.400 -0.170 0.000 2.485 1029 K HA 0.006 4.328 4.320 0.003 0.000 0.277 1029 K C 1.338 177.850 176.600 -0.146 0.000 0.990 1029 K CA -0.179 56.035 56.287 -0.122 0.000 0.994 1029 K CB 0.718 33.172 32.500 -0.076 0.000 0.906 1029 K HN 0.631 nan 8.250 nan 0.000 0.488 1030 R N 2.426 122.852 120.500 -0.124 0.000 2.117 1030 R HA -0.262 4.079 4.340 0.003 0.000 0.243 1030 R C 1.738 177.946 176.300 -0.154 0.000 1.143 1030 R CA 1.982 58.002 56.100 -0.132 0.000 0.968 1030 R CB -0.323 29.912 30.300 -0.108 0.000 0.863 1030 R HN 0.796 nan 8.270 nan 0.000 0.444 1031 E N 0.635 120.743 120.200 -0.153 0.000 2.070 1031 E HA -0.212 4.139 4.350 0.003 0.000 0.197 1031 E C 1.875 178.292 176.600 -0.305 0.000 1.004 1031 E CA 1.736 57.995 56.400 -0.235 0.000 0.805 1031 E CB 0.053 29.667 29.700 -0.143 0.000 0.744 1031 E HN 0.370 nan 8.360 nan 0.000 0.451 1032 M N 0.257 119.771 119.600 -0.143 0.000 2.200 1032 M HA -0.060 4.422 4.480 0.003 0.000 0.265 1032 M C 2.443 178.700 176.300 -0.072 0.000 1.066 1032 M CA 0.955 56.225 55.300 -0.050 0.000 1.127 1032 M CB -0.882 31.631 32.600 -0.144 0.000 1.379 1032 M HN 0.206 nan 8.290 nan 0.000 0.420 1033 L N -0.541 120.604 121.223 -0.131 0.000 2.042 1033 L HA -0.190 4.152 4.340 0.003 0.000 0.210 1033 L C 2.539 179.408 176.870 -0.002 0.000 1.076 1033 L CA 0.851 55.660 54.840 -0.052 0.000 0.749 1033 L CB -0.878 41.097 42.059 -0.141 0.000 0.893 1033 L HN 0.062 nan 8.230 nan 0.000 0.432 1034 V N -0.942 118.914 119.914 -0.096 0.000 2.343 1034 V HA -0.288 3.834 4.120 0.003 0.000 0.247 1034 V C 2.547 178.595 176.094 -0.076 0.000 1.051 1034 V CA 1.586 63.825 62.300 -0.102 0.000 1.036 1034 V CB -0.823 30.899 31.823 -0.169 0.000 0.654 1034 V HN 0.442 nan 8.190 nan 0.000 0.451 1035 H N -0.419 118.627 119.070 -0.040 0.000 2.352 1035 H HA -0.109 4.450 4.556 0.006 0.000 0.299 1035 H C 2.374 177.611 175.328 -0.151 0.000 1.097 1035 H CA 1.666 57.667 56.048 -0.078 0.000 1.311 1035 H CB -0.297 29.442 29.762 -0.037 0.000 1.377 1035 H HN 0.252 nan 8.280 nan 0.000 0.504 1036 I N 1.286 121.893 120.570 0.062 0.000 2.163 1036 I HA -0.221 3.950 4.170 0.003 0.000 0.243 1036 I C 2.156 178.233 176.117 -0.067 0.000 1.085 1036 I CA 1.180 62.489 61.300 0.015 0.000 1.347 1036 I CB -1.009 37.119 38.000 0.214 0.000 1.044 1036 I HN 0.314 nan 8.210 nan 0.000 0.408 1037 E N 0.466 120.670 120.200 0.007 0.000 2.204 1037 E HA -0.212 4.140 4.350 0.003 0.000 0.195 1037 E C 1.142 177.704 176.600 -0.064 0.000 0.990 1037 E CA 1.134 57.526 56.400 -0.012 0.000 0.821 1037 E CB -0.206 29.520 29.700 0.045 0.000 0.750 1037 E HN 0.576 nan 8.360 nan 0.000 0.477 1038 N N 0.234 118.883 118.700 -0.086 0.000 2.235 1038 N HA 0.043 4.785 4.740 0.003 0.000 0.209 1038 N C -0.608 174.791 175.510 -0.185 0.000 1.122 1038 N CA -0.093 52.902 53.050 -0.093 0.000 0.845 1038 N CB 0.550 39.013 38.487 -0.040 0.000 1.004 1038 N HN 0.003 nan 8.380 nan 0.000 0.499 1039 N N 0.644 119.127 118.700 -0.361 0.000 2.714 1039 N HA -0.192 4.549 4.740 0.003 0.000 0.250 1039 N C -1.049 174.038 175.510 -0.706 0.000 1.117 1039 N CA 0.679 53.322 53.050 -0.678 0.000 0.719 1039 N CB -1.183 37.179 38.487 -0.208 0.000 1.081 1039 N HN 0.492 nan 8.380 nan 0.000 0.557 1040 E N -0.656 119.221 120.200 -0.538 0.000 2.392 1040 E HA 0.088 4.440 4.350 0.003 0.000 0.307 1040 E C 0.360 176.779 176.600 -0.302 0.000 1.505 1040 E CA -0.266 55.952 56.400 -0.303 0.000 1.716 1040 E CB -0.283 29.341 29.700 -0.126 0.000 1.450 1040 E HN 0.462 nan 8.360 nan 0.000 0.484 1041 F N 1.032 120.985 119.950 0.005 0.000 2.293 1041 F HA -0.159 4.369 4.527 0.002 0.000 0.300 1041 F C 2.043 177.825 175.800 -0.030 0.000 1.086 1041 F CA 0.632 58.641 58.000 0.015 0.000 1.375 1041 F CB -0.002 39.012 39.000 0.024 0.000 1.045 1041 F HN 0.245 nan 8.300 nan 0.000 0.516 1042 D N -0.152 120.299 120.400 0.086 0.000 2.371 1042 D HA -0.152 4.490 4.640 0.003 0.000 0.221 1042 D C 1.315 177.574 176.300 -0.067 0.000 0.986 1042 D CA 0.712 54.722 54.000 0.017 0.000 0.899 1042 D CB -0.800 40.005 40.800 0.009 0.000 0.902 1042 D HN 0.376 nan 8.370 nan 0.000 0.530 1043 Q N -0.170 119.519 119.800 -0.185 0.000 2.360 1043 Q HA 0.228 4.570 4.340 0.003 0.000 0.202 1043 Q C 0.307 176.162 176.000 -0.241 0.000 0.915 1043 Q CA -0.158 55.431 55.803 -0.357 0.000 0.943 1043 Q CB 0.683 28.913 28.738 -0.847 0.000 1.064 1043 Q HN 0.343 nan 8.270 nan 0.000 0.511 1044 L N 1.733 122.934 121.223 -0.038 0.000 2.380 1044 L HA 0.103 4.445 4.340 0.003 0.000 0.273 1044 L C -1.490 175.424 176.870 0.074 0.000 1.138 1044 L CA -1.487 53.430 54.840 0.129 0.000 0.832 1044 L CB 0.342 42.554 42.059 0.256 0.000 1.124 1044 L HN -0.115 nan 8.230 nan 0.000 0.454 1045 P HA -0.134 nan 4.420 nan 0.000 0.216 1045 P C 0.094 177.372 177.300 -0.038 0.000 1.150 1045 P CA 1.270 64.394 63.100 0.042 0.000 0.837 1045 P CB 0.163 31.912 31.700 0.082 0.000 0.786 1046 N N -0.717 117.921 118.700 -0.104 0.000 2.626 1046 N HA 0.062 4.804 4.740 0.003 0.000 0.249 1046 N C 0.562 175.884 175.510 -0.314 0.000 1.021 1046 N CA -0.244 52.596 53.050 -0.351 0.000 0.886 1046 N CB 0.475 38.456 38.487 -0.844 0.000 1.149 1046 N HN -0.183 nan 8.380 nan 0.000 0.517 1047 K N 2.459 122.760 120.400 -0.164 0.000 2.280 1047 K HA -0.002 4.320 4.320 0.003 0.000 0.202 1047 K C 0.638 177.157 176.600 -0.135 0.000 1.047 1047 K CA 0.851 57.092 56.287 -0.077 0.000 0.942 1047 K CB 0.219 32.703 32.500 -0.027 0.000 0.739 1047 K HN 0.471 nan 8.250 nan 0.000 0.457 1048 N N 0.186 118.751 118.700 -0.226 0.000 2.443 1048 N HA -0.173 4.569 4.740 0.003 0.000 0.184 1048 N C 0.892 176.355 175.510 -0.078 0.000 1.037 1048 N CA 1.028 53.978 53.050 -0.167 0.000 0.896 1048 N CB -0.095 38.292 38.487 -0.167 0.000 0.959 1048 N HN 0.452 nan 8.380 nan 0.000 0.442 1049 Y N 0.689 120.825 120.300 -0.273 0.000 2.529 1049 Y HA 0.080 4.633 4.550 0.005 0.000 0.290 1049 Y C 2.240 177.810 175.900 -0.550 0.000 1.177 1049 Y CA -0.591 57.191 58.100 -0.531 0.000 1.305 1049 Y CB 0.205 38.115 38.460 -0.917 0.000 1.047 1049 Y HN 0.023 nan 8.280 nan 0.000 0.522 1050 S N 0.684 116.314 115.700 -0.117 0.000 2.359 1050 S HA -0.294 4.178 4.470 0.003 0.000 0.223 1050 S C 1.886 176.488 174.600 0.003 0.000 1.039 1050 S CA 1.826 60.031 58.200 0.009 0.000 1.042 1050 S CB -0.286 62.826 63.200 -0.147 0.000 0.915 1050 S HN 0.573 nan 8.310 nan 0.000 0.439 1051 E N 0.597 120.754 120.200 -0.072 0.000 2.051 1051 E HA -0.130 4.222 4.350 0.003 0.000 0.192 1051 E C 2.236 178.845 176.600 0.016 0.000 0.991 1051 E CA 1.144 57.523 56.400 -0.036 0.000 0.799 1051 E CB -0.513 29.153 29.700 -0.058 0.000 0.748 1051 E HN 0.510 nan 8.360 nan 0.000 0.449 1052 G N 0.059 108.843 108.800 -0.027 0.000 2.422 1052 G HA2 -0.237 3.725 3.960 0.003 0.000 0.218 1052 G HA3 -0.237 3.725 3.960 0.003 0.000 0.218 1052 G C 1.370 176.364 174.900 0.156 0.000 1.146 1052 G CA 0.610 45.709 45.100 -0.003 0.000 0.769 1052 G HN 0.299 nan 8.290 nan 0.000 0.547 1053 F N 0.423 120.432 119.950 0.098 0.000 2.102 1053 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 1053 F C 2.666 178.560 175.800 0.158 0.000 1.105 1053 F CA 0.264 58.343 58.000 0.133 0.000 1.239 1053 F CB -0.174 38.936 39.000 0.183 0.000 0.991 1053 F HN 0.057 nan 8.300 nan 0.000 0.474 1054 I N 0.173 120.941 120.570 0.330 0.000 2.208 1054 I HA -0.342 3.829 4.170 0.003 0.000 0.245 1054 I C 2.629 178.837 176.117 0.152 0.000 1.097 1054 I CA 1.338 62.754 61.300 0.193 0.000 1.363 1054 I CB -0.460 37.608 38.000 0.113 0.000 1.051 1054 I HN 0.080 nan 8.210 nan 0.000 0.413 1055 R N 1.358 121.936 120.500 0.131 0.000 2.073 1055 R HA -0.201 4.141 4.340 0.003 0.000 0.234 1055 R C 2.277 178.650 176.300 0.122 0.000 1.134 1055 R CA 1.622 57.780 56.100 0.097 0.000 0.952 1055 R CB -0.050 30.289 30.300 0.065 0.000 0.850 1055 R HN 0.278 nan 8.270 nan 0.000 0.433 1056 K N -0.649 119.845 120.400 0.157 0.000 2.026 1056 K HA -0.205 4.117 4.320 0.003 0.000 0.208 1056 K C 2.106 178.811 176.600 0.175 0.000 1.048 1056 K CA 1.536 57.908 56.287 0.141 0.000 0.929 1056 K CB -0.472 32.114 32.500 0.143 0.000 0.713 1056 K HN 0.167 nan 8.250 nan 0.000 0.439 1057 Y N 1.808 122.142 120.300 0.057 0.000 2.053 1057 Y HA -0.288 4.263 4.550 0.002 0.000 0.277 1057 Y C 2.283 178.201 175.900 0.029 0.000 1.159 1057 Y CA 1.233 59.354 58.100 0.034 0.000 1.125 1057 Y CB -0.965 37.520 38.460 0.042 0.000 0.969 1057 Y HN 0.074 nan 8.280 nan 0.000 0.492 1058 A N -0.706 122.258 122.820 0.241 0.000 1.892 1058 A HA -0.244 4.078 4.320 0.003 0.000 0.218 1058 A C 2.542 180.196 177.584 0.116 0.000 1.188 1058 A CA 2.453 54.562 52.037 0.119 0.000 0.631 1058 A CB -1.316 17.714 19.000 0.049 0.000 0.822 1058 A HN 0.518 nan 8.150 nan 0.000 0.447 1059 S N -0.682 115.080 115.700 0.103 0.000 2.370 1059 S HA -0.140 4.331 4.470 0.003 0.000 0.226 1059 S C 1.875 176.516 174.600 0.068 0.000 1.033 1059 S CA 1.452 59.695 58.200 0.071 0.000 1.011 1059 S CB -0.491 62.745 63.200 0.059 0.000 0.852 1059 S HN 0.351 nan 8.310 nan 0.000 0.457 1060 V N 1.762 121.724 119.914 0.079 0.000 2.490 1060 V HA -0.102 4.020 4.120 0.003 0.000 0.250 1060 V C 1.978 178.108 176.094 0.060 0.000 1.061 1060 V CA 1.682 64.013 62.300 0.050 0.000 1.064 1060 V CB -0.624 31.209 31.823 0.016 0.000 0.670 1060 V HN 0.603 nan 8.190 nan 0.000 0.461 1061 V N -2.051 117.926 119.914 0.106 0.000 3.421 1061 V HA 0.363 4.485 4.120 0.003 0.000 0.316 1061 V C 0.624 176.762 176.094 0.073 0.000 1.347 1061 V CA 0.683 63.045 62.300 0.102 0.000 1.183 1061 V CB -1.214 30.713 31.823 0.174 0.000 1.092 1061 V HN 0.725 nan 8.190 nan 0.000 0.433 1062 N N -0.858 117.878 118.700 0.060 0.000 2.948 1062 N HA -0.175 4.567 4.740 0.003 0.000 0.239 1062 N C -0.140 175.394 175.510 0.040 0.000 0.954 1062 N CA 1.051 54.126 53.050 0.042 0.000 0.941 1062 N CB -1.734 36.773 38.487 0.033 0.000 1.101 1062 N HN 0.623 nan 8.380 nan 0.000 0.579 1063 I N 1.455 122.052 120.570 0.045 0.000 2.416 1063 I HA 0.046 4.218 4.170 0.003 0.000 0.288 1063 I C 0.937 177.073 176.117 0.033 0.000 1.051 1063 I CA -0.284 61.036 61.300 0.034 0.000 1.375 1063 I CB 0.700 38.714 38.000 0.024 0.000 1.407 1063 I HN 0.100 nan 8.210 nan 0.000 0.516 1064 E N 9.950 130.167 120.200 0.028 0.000 2.415 1064 E HA 0.012 4.364 4.350 0.003 0.000 0.260 1064 E C -1.745 174.871 176.600 0.028 0.000 1.016 1064 E CA -1.350 55.066 56.400 0.026 0.000 0.924 1064 E CB 1.122 30.834 29.700 0.020 0.000 0.961 1064 E HN 0.348 nan 8.360 nan 0.000 0.459 1065 P HA -0.071 nan 4.420 nan 0.000 0.217 1065 P C 0.695 178.010 177.300 0.026 0.000 1.154 1065 P CA 0.621 63.739 63.100 0.030 0.000 0.841 1065 P CB 0.400 32.121 31.700 0.034 0.000 0.788 1066 N N 0.767 119.478 118.700 0.019 0.000 2.104 1066 N HA -0.170 4.571 4.740 0.003 0.000 0.190 1066 N C 2.034 177.553 175.510 0.016 0.000 1.024 1066 N CA 1.472 54.530 53.050 0.013 0.000 0.853 1066 N CB -0.771 37.720 38.487 0.007 0.000 1.008 1066 N HN 0.480 nan 8.380 nan 0.000 0.424 1067 Q N -0.008 119.803 119.800 0.018 0.000 2.245 1067 Q HA -0.005 4.337 4.340 0.003 0.000 0.201 1067 Q C 1.982 178.003 176.000 0.035 0.000 0.955 1067 Q CA 0.576 56.388 55.803 0.016 0.000 0.870 1067 Q CB -0.357 28.387 28.738 0.010 0.000 0.945 1067 Q HN 0.225 nan 8.270 nan 0.000 0.461 1068 L N 1.263 122.521 121.223 0.057 0.000 2.017 1068 L HA -0.115 4.227 4.340 0.003 0.000 0.208 1068 L C 2.211 179.174 176.870 0.155 0.000 1.073 1068 L CA 1.619 56.531 54.840 0.119 0.000 0.745 1068 L CB -0.351 41.752 42.059 0.074 0.000 0.894 1068 L HN 0.253 nan 8.230 nan 0.000 0.432 1069 I N -0.670 119.947 120.570 0.079 0.000 2.163 1069 I HA -0.350 3.822 4.170 0.003 0.000 0.243 1069 I C 2.646 178.791 176.117 0.047 0.000 1.085 1069 I CA 1.794 63.130 61.300 0.059 0.000 1.347 1069 I CB -0.443 37.568 38.000 0.018 0.000 1.044 1069 I HN 0.491 nan 8.210 nan 0.000 0.408 1070 Q N 1.031 120.844 119.800 0.021 0.000 2.096 1070 Q HA -0.234 4.108 4.340 0.003 0.000 0.204 1070 Q C 2.235 178.216 176.000 -0.032 0.000 0.982 1070 Q CA 1.904 57.703 55.803 -0.006 0.000 0.850 1070 Q CB -0.124 28.608 28.738 -0.011 0.000 0.901 1070 Q HN 0.564 nan 8.270 nan 0.000 0.422 1071 A N -0.421 122.369 122.820 -0.050 0.000 2.119 1071 A HA -0.120 4.202 4.320 0.003 0.000 0.217 1071 A C 0.935 178.294 177.584 -0.375 0.000 1.153 1071 A CA 0.976 52.894 52.037 -0.199 0.000 0.692 1071 A CB -0.198 18.662 19.000 -0.233 0.000 0.799 1071 A HN 0.500 nan 8.150 nan 0.000 0.458 1072 H N -0.856 118.209 119.070 -0.008 0.000 2.567 1072 H HA 0.075 4.633 4.556 0.002 0.000 0.267 1072 H C 1.523 176.840 175.328 -0.018 0.000 1.148 1072 H CA 0.555 56.602 56.048 -0.003 0.000 1.031 1072 H CB 0.084 29.852 29.762 0.011 0.000 1.691 1072 H HN 0.890 nan 8.280 nan 0.000 0.588 1073 Q N 0.419 120.240 119.800 0.035 0.000 2.170 1073 Q HA -0.133 4.208 4.340 0.003 0.000 0.203 1073 Q C 0.416 176.410 176.000 -0.011 0.000 0.976 1073 Q CA 1.509 57.311 55.803 -0.001 0.000 0.858 1073 Q CB 0.018 28.745 28.738 -0.018 0.000 0.907 1073 Q HN 0.109 nan 8.270 nan 0.000 0.433 1074 D N 1.291 121.693 120.400 0.003 0.000 2.312 1074 D HA -0.094 4.548 4.640 0.003 0.000 0.211 1074 D C 1.225 177.536 176.300 0.019 0.000 0.964 1074 D CA 0.969 54.971 54.000 0.004 0.000 0.877 1074 D CB 0.059 40.864 40.800 0.008 0.000 0.924 1074 D HN 0.560 nan 8.370 nan 0.000 0.515 1075 E N -0.062 120.168 120.200 0.049 0.000 2.230 1075 E HA 0.082 4.434 4.350 0.003 0.000 0.192 1075 E C 0.568 177.147 176.600 -0.035 0.000 0.987 1075 E CA 0.262 56.715 56.400 0.089 0.000 0.841 1075 E CB 0.588 30.399 29.700 0.186 0.000 0.783 1075 E HN 0.249 nan 8.360 nan 0.000 0.481 1076 I N 3.176 123.648 120.570 -0.163 0.000 2.315 1076 I HA 0.171 4.342 4.170 0.003 0.000 0.291 1076 I C -2.296 173.615 176.117 -0.344 0.000 1.006 1076 I CA -2.570 58.462 61.300 -0.447 0.000 1.265 1076 I CB 1.004 38.822 38.000 -0.303 0.000 1.387 1076 I HN -0.226 nan 8.210 nan 0.000 0.475 1077 P HA 0.075 nan 4.420 nan 0.000 0.270 1077 P C -0.240 176.947 177.300 -0.188 0.000 1.242 1077 P CA -0.298 62.670 63.100 -0.222 0.000 0.768 1077 P CB 0.436 32.031 31.700 -0.176 0.000 0.820 1078 S N 2.550 118.172 115.700 -0.131 0.000 2.593 1078 S HA 0.096 4.568 4.470 0.003 0.000 0.269 1078 S C 0.451 174.994 174.600 -0.096 0.000 1.334 1078 S CA -0.735 57.401 58.200 -0.106 0.000 1.015 1078 S CB 0.148 63.298 63.200 -0.084 0.000 0.912 1078 S HN 0.396 nan 8.310 nan 0.000 0.541 1079 N N 1.637 120.288 118.700 -0.083 0.000 2.427 1079 N HA -0.009 4.733 4.740 0.003 0.000 0.269 1079 N C -0.193 175.266 175.510 -0.084 0.000 1.235 1079 N CA 0.159 53.165 53.050 -0.073 0.000 0.934 1079 N CB -0.010 38.446 38.487 -0.051 0.000 1.121 1079 N HN 0.534 nan 8.380 nan 0.000 0.480 1080 Q N 2.463 122.211 119.800 -0.087 0.000 3.170 1080 Q HA 0.164 4.506 4.340 0.003 0.000 0.346 1080 Q C -0.401 175.530 176.000 -0.116 0.000 1.333 1080 Q CA -0.172 55.572 55.803 -0.099 0.000 0.958 1080 Q CB 0.044 28.737 28.738 -0.075 0.000 1.600 1080 Q HN 0.605 nan 8.270 nan 0.000 0.482 1081 A N 1.092 123.836 122.820 -0.126 0.000 3.091 1081 A HA 0.083 4.405 4.320 0.003 0.000 0.264 1081 A C 1.212 178.657 177.584 -0.232 0.000 1.673 1081 A CA -0.166 51.794 52.037 -0.127 0.000 1.362 1081 A CB 0.008 18.959 19.000 -0.082 0.000 1.137 1081 A HN 0.168 nan 8.150 nan 0.000 0.617 1082 E N 0.526 120.509 120.200 -0.361 0.000 2.086 1082 E HA 0.007 4.358 4.350 0.003 0.000 0.190 1082 E C -0.093 175.901 176.600 -1.009 0.000 0.975 1082 E CA 0.949 56.858 56.400 -0.818 0.000 0.813 1082 E CB 0.139 29.230 29.700 -1.014 0.000 0.768 1082 E HN 0.798 nan 8.360 nan 0.000 0.457 1083 W N 0.000 121.295 121.300 -0.009 0.000 2.388 1083 W HA 0.000 4.661 4.660 0.001 0.000 0.303 1083 W CA 0.000 57.341 57.345 -0.007 0.000 1.226 1083 W CB 0.000 29.456 29.460 -0.007 0.000 1.126 1083 W HN 0.000 nan 8.180 nan 0.000 0.535