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 2pop_1_B DATA FIRST_RESID 1022 DATA SEQUENCE EFVEEFNRLK TFANFPSGSP VSASTLARAG FLYTGEGDTV RcFScHAAVD DATA SEQUENCE RWQYGDSAVG RHRKVSPNcR FINGFYLEN 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 1022 E HA 0.000 nan 4.350 nan 0.000 0.291 1022 E C 0.000 176.483 176.600 -0.195 0.000 1.382 1022 E CA 0.000 56.274 56.400 -0.210 0.000 0.976 1022 E CB 0.000 29.461 29.700 -0.399 0.000 0.812 1023 F N 2.183 122.094 119.950 -0.065 0.000 2.667 1023 F HA -0.054 4.473 4.527 -0.000 0.000 0.295 1023 F C 1.544 177.035 175.800 -0.515 0.000 1.185 1023 F CA 0.329 58.224 58.000 -0.176 0.000 1.479 1023 F CB -0.034 38.924 39.000 -0.071 0.000 1.116 1023 F HN -0.053 nan 8.300 nan 0.000 0.606 1024 V N -0.913 118.831 119.914 -0.282 0.000 2.453 1024 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 1024 V C 1.051 176.928 176.094 -0.362 0.000 1.048 1024 V CA 1.123 63.118 62.300 -0.508 0.000 1.049 1024 V CB -0.349 31.481 31.823 0.013 0.000 0.672 1024 V HN 0.133 nan 8.190 nan 0.000 0.457 1025 E N 0.738 120.850 120.200 -0.148 0.000 2.299 1025 E HA -0.020 4.329 4.350 -0.000 0.000 0.272 1025 E C 1.237 177.810 176.600 -0.044 0.000 1.043 1025 E CA 0.244 56.621 56.400 -0.039 0.000 0.895 1025 E CB 0.793 30.510 29.700 0.028 0.000 1.011 1025 E HN 0.417 nan 8.360 nan 0.000 0.432 1026 E N 3.905 124.099 120.200 -0.010 0.000 2.085 1026 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 1026 E C 1.229 177.853 176.600 0.040 0.000 0.994 1026 E CA 1.001 57.398 56.400 -0.004 0.000 0.801 1026 E CB -0.155 29.578 29.700 0.054 0.000 0.743 1026 E HN 0.738 nan 8.360 nan 0.000 0.453 1027 F N 1.945 121.890 119.950 -0.008 0.000 2.126 1027 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 1027 F C 1.691 177.514 175.800 0.038 0.000 1.096 1027 F CA 1.989 59.993 58.000 0.007 0.000 1.255 1027 F CB -0.332 38.672 39.000 0.006 0.000 0.997 1027 F HN 0.081 nan 8.300 nan 0.000 0.479 1028 N N 0.051 118.774 118.700 0.037 0.000 2.058 1028 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 1028 N C 1.896 177.441 175.510 0.058 0.000 1.037 1028 N CA 1.241 54.312 53.050 0.035 0.000 0.848 1028 N CB -0.292 38.270 38.487 0.125 0.000 1.021 1028 N HN 0.308 nan 8.380 nan 0.000 0.422 1029 R N 1.190 121.745 120.500 0.093 0.000 2.103 1029 R HA -0.132 4.208 4.340 -0.000 0.000 0.242 1029 R C 2.413 178.768 176.300 0.092 0.000 1.142 1029 R CA 0.913 57.063 56.100 0.083 0.000 0.960 1029 R CB -0.675 29.627 30.300 0.003 0.000 0.858 1029 R HN 0.332 nan 8.270 nan 0.000 0.439 1030 L N 1.408 122.571 121.223 -0.100 0.000 2.046 1030 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 1030 L C 2.082 178.903 176.870 -0.080 0.000 1.077 1030 L CA 1.615 56.340 54.840 -0.191 0.000 0.747 1030 L CB -0.161 41.694 42.059 -0.340 0.000 0.896 1030 L HN 0.144 nan 8.230 nan 0.000 0.432 1031 K N -0.734 119.535 120.400 -0.220 0.000 2.152 1031 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 1031 K C 1.706 178.338 176.600 0.052 0.000 1.048 1031 K CA 1.821 58.029 56.287 -0.131 0.000 0.933 1031 K CB -0.340 32.061 32.500 -0.165 0.000 0.721 1031 K HN 0.525 nan 8.250 nan 0.000 0.447 1032 T N -1.763 112.864 114.554 0.122 0.000 3.227 1032 T HA -0.029 4.321 4.350 -0.000 0.000 0.257 1032 T C 0.967 175.708 174.700 0.068 0.000 1.162 1032 T CA 0.435 62.573 62.100 0.065 0.000 1.051 1032 T CB -0.235 68.604 68.868 -0.049 0.000 0.953 1032 T HN -0.008 nan 8.240 nan 0.000 0.535 1033 F N 0.448 120.417 119.950 0.032 0.000 2.695 1033 F HA 0.618 5.145 4.527 -0.000 0.000 0.303 1033 F C 2.297 178.175 175.800 0.130 0.000 1.091 1033 F CA -0.749 57.290 58.000 0.065 0.000 1.300 1033 F CB -0.332 38.552 39.000 -0.195 0.000 1.071 1033 F HN 0.253 nan 8.300 nan 0.000 0.578 1034 A N 0.474 123.429 122.820 0.226 0.000 1.958 1034 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 1034 A C 1.716 179.408 177.584 0.179 0.000 1.178 1034 A CA 1.976 54.110 52.037 0.161 0.000 0.642 1034 A CB -0.491 18.568 19.000 0.099 0.000 0.816 1034 A HN 0.344 nan 8.150 nan 0.000 0.453 1035 N N -1.267 117.566 118.700 0.222 0.000 2.273 1035 N HA 0.149 4.889 4.740 -0.000 0.000 0.231 1035 N C -0.489 175.229 175.510 0.348 0.000 1.134 1035 N CA -0.327 52.851 53.050 0.213 0.000 0.856 1035 N CB 0.064 38.627 38.487 0.126 0.000 1.068 1035 N HN 0.377 nan 8.380 nan 0.000 0.510 1036 F N 4.631 124.684 119.950 0.173 0.000 2.578 1036 F HA 0.109 4.636 4.527 -0.000 0.000 0.376 1036 F C -1.456 174.330 175.800 -0.023 0.000 1.085 1036 F CA -2.239 55.742 58.000 -0.032 0.000 1.260 1036 F CB 0.292 39.234 39.000 -0.097 0.000 1.095 1036 F HN 0.030 nan 8.300 nan 0.000 0.573 1037 P HA -0.023 nan 4.420 nan 0.000 0.258 1037 P C -0.650 176.421 177.300 -0.381 0.000 1.187 1037 P CA 0.011 62.866 63.100 -0.407 0.000 0.767 1037 P CB 0.273 31.714 31.700 -0.433 0.000 0.770 1038 S N 2.296 117.901 115.700 -0.159 0.000 2.562 1038 S HA 0.428 4.897 4.470 -0.000 0.000 0.281 1038 S C 1.226 175.773 174.600 -0.088 0.000 1.333 1038 S CA 0.450 58.598 58.200 -0.086 0.000 1.052 1038 S CB 0.194 63.380 63.200 -0.024 0.000 0.884 1038 S HN 0.916 nan 8.310 nan 0.000 0.506 1039 G N 2.006 110.776 108.800 -0.049 0.000 2.192 1039 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.193 1039 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.193 1039 G C 0.048 174.933 174.900 -0.026 0.000 0.999 1039 G CA -0.086 45.014 45.100 -0.000 0.000 0.659 1039 G HN 0.996 nan 8.290 nan 0.000 0.503 1040 S N 2.200 117.826 115.700 -0.123 0.000 2.545 1040 S HA 0.495 4.965 4.470 -0.000 0.000 0.275 1040 S C -0.075 174.391 174.600 -0.224 0.000 1.299 1040 S CA -0.362 57.730 58.200 -0.180 0.000 1.048 1040 S CB 1.919 64.985 63.200 -0.223 0.000 0.938 1040 S HN 0.342 nan 8.310 nan 0.000 0.496 1041 P HA -0.035 nan 4.420 nan 0.000 0.212 1041 P C 0.191 177.307 177.300 -0.306 0.000 1.180 1041 P CA 0.733 63.411 63.100 -0.704 0.000 0.906 1041 P CB -0.092 31.014 31.700 -0.991 0.000 0.782 1042 V N 1.655 121.404 119.914 -0.275 0.000 2.673 1042 V HA 0.035 4.155 4.120 -0.000 0.000 0.303 1042 V C 1.173 177.112 176.094 -0.258 0.000 1.046 1042 V CA 0.031 62.163 62.300 -0.280 0.000 1.126 1042 V CB 0.343 31.868 31.823 -0.496 0.000 0.934 1042 V HN 0.276 nan 8.190 nan 0.000 0.487 1043 S N 4.261 119.832 115.700 -0.215 0.000 2.549 1043 S HA 0.329 4.798 4.470 -0.000 0.000 0.283 1043 S C 1.308 175.695 174.600 -0.356 0.000 1.320 1043 S CA -0.051 58.025 58.200 -0.208 0.000 1.058 1043 S CB 1.223 64.334 63.200 -0.147 0.000 0.882 1043 S HN 0.990 nan 8.310 nan 0.000 0.498 1044 A N 4.820 127.396 122.820 -0.407 0.000 1.851 1044 A HA -0.092 4.227 4.320 -0.000 0.000 0.216 1044 A C 2.452 179.580 177.584 -0.759 0.000 1.195 1044 A CA 2.344 53.916 52.037 -0.776 0.000 0.622 1044 A CB -1.737 16.881 19.000 -0.636 0.000 0.831 1044 A HN 1.344 nan 8.150 nan 0.000 0.444 1045 S N -0.375 115.055 115.700 -0.451 0.000 2.380 1045 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 1045 S C 1.811 176.249 174.600 -0.271 0.000 1.043 1045 S CA 2.138 60.145 58.200 -0.322 0.000 1.038 1045 S CB -1.446 61.646 63.200 -0.180 0.000 0.872 1045 S HN 0.587 nan 8.310 nan 0.000 0.456 1046 T N 2.827 117.235 114.554 -0.243 0.000 2.821 1046 T HA 0.131 4.481 4.350 -0.000 0.000 0.267 1046 T C 1.743 176.353 174.700 -0.150 0.000 1.046 1046 T CA 1.171 63.178 62.100 -0.155 0.000 1.139 1046 T CB -0.493 68.299 68.868 -0.127 0.000 0.871 1046 T HN 0.278 nan 8.240 nan 0.000 0.454 1047 L N 0.719 121.767 121.223 -0.291 0.000 2.017 1047 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 1047 L C 3.079 179.910 176.870 -0.065 0.000 1.073 1047 L CA 1.355 56.093 54.840 -0.171 0.000 0.745 1047 L CB -0.700 41.101 42.059 -0.429 0.000 0.894 1047 L HN 0.257 nan 8.230 nan 0.000 0.432 1048 A N 0.060 122.700 122.820 -0.299 0.000 1.877 1048 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 1048 A C 2.328 179.881 177.584 -0.052 0.000 1.186 1048 A CA 1.955 53.885 52.037 -0.177 0.000 0.620 1048 A CB -0.600 18.228 19.000 -0.286 0.000 0.822 1048 A HN 0.297 nan 8.150 nan 0.000 0.443 1049 R N -0.176 120.303 120.500 -0.034 0.000 2.117 1049 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 1049 R C 1.894 178.316 176.300 0.202 0.000 1.143 1049 R CA 1.607 57.753 56.100 0.077 0.000 0.968 1049 R CB -0.488 29.834 30.300 0.037 0.000 0.863 1049 R HN 0.451 nan 8.270 nan 0.000 0.444 1050 A N -1.114 121.783 122.820 0.129 0.000 2.235 1050 A HA 0.228 4.548 4.320 -0.000 0.000 0.208 1050 A C 1.441 179.048 177.584 0.038 0.000 1.172 1050 A CA 0.801 52.932 52.037 0.156 0.000 0.786 1050 A CB -0.434 18.639 19.000 0.120 0.000 0.804 1050 A HN 0.567 nan 8.150 nan 0.000 0.479 1051 G N -2.109 106.660 108.800 -0.052 0.000 2.176 1051 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 1051 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 1051 G C 0.099 174.900 174.900 -0.166 0.000 0.979 1051 G CA 0.114 45.043 45.100 -0.285 0.000 0.641 1051 G HN 0.387 nan 8.290 nan 0.000 0.530 1052 F N 0.199 120.156 119.950 0.013 0.000 2.406 1052 F HA 0.638 5.165 4.527 -0.000 0.000 0.327 1052 F C 0.796 176.637 175.800 0.068 0.000 1.153 1052 F CA -0.574 57.432 58.000 0.010 0.000 1.218 1052 F CB 0.943 39.964 39.000 0.035 0.000 1.215 1052 F HN 0.196 nan 8.300 nan 0.000 0.570 1053 L N 0.417 121.789 121.223 0.248 0.000 2.409 1053 L HA 0.423 4.763 4.340 -0.000 0.000 0.262 1053 L C -1.337 175.454 176.870 -0.131 0.000 0.992 1053 L CA -1.399 53.451 54.840 0.015 0.000 0.817 1053 L CB 0.720 42.566 42.059 -0.355 0.000 1.350 1053 L HN 0.599 nan 8.230 nan 0.000 0.411 1054 Y N 1.559 121.470 120.300 -0.649 0.000 2.393 1054 Y HA 0.213 4.763 4.550 -0.000 0.000 0.338 1054 Y C 1.420 177.111 175.900 -0.348 0.000 1.029 1054 Y CA 0.008 57.693 58.100 -0.693 0.000 1.239 1054 Y CB 1.589 39.402 38.460 -1.077 0.000 1.170 1054 Y HN 1.043 nan 8.280 nan 0.000 0.515 1055 T N 1.337 115.929 114.554 0.062 0.000 2.668 1055 T HA 0.086 4.436 4.350 -0.000 0.000 0.262 1055 T C 1.353 175.798 174.700 -0.424 0.000 1.045 1055 T CA 1.399 63.417 62.100 -0.137 0.000 1.152 1055 T CB -0.269 68.599 68.868 -0.001 0.000 0.864 1055 T HN 1.005 nan 8.240 nan 0.000 0.419 1056 G N 0.054 108.470 108.800 -0.641 0.000 2.977 1056 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.211 1056 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.211 1056 G C -0.387 174.407 174.900 -0.177 0.000 0.994 1056 G CA -0.294 44.364 45.100 -0.736 0.000 0.795 1056 G HN 0.566 nan 8.290 nan 0.000 0.518 1057 E N 0.792 121.019 120.200 0.045 0.000 2.151 1057 E HA 0.587 4.937 4.350 -0.000 0.000 0.275 1057 E C 1.001 177.698 176.600 0.162 0.000 0.936 1057 E CA 0.855 57.307 56.400 0.086 0.000 0.777 1057 E CB 1.128 30.847 29.700 0.033 0.000 1.108 1057 E HN 1.218 nan 8.360 nan 0.000 0.401 1058 G N 3.857 112.723 108.800 0.109 0.000 2.611 1058 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.301 1058 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.301 1058 G C 0.053 174.967 174.900 0.025 0.000 1.233 1058 G CA 0.524 45.653 45.100 0.048 0.000 0.993 1058 G HN 0.705 nan 8.290 nan 0.000 0.553 1059 D N 0.063 120.473 120.400 0.017 0.000 2.772 1059 D HA 0.361 5.000 4.640 -0.000 0.000 0.272 1059 D C 0.410 176.854 176.300 0.240 0.000 1.314 1059 D CA 0.361 54.389 54.000 0.045 0.000 0.835 1059 D CB -0.352 40.488 40.800 0.068 0.000 1.080 1059 D HN 0.402 nan 8.370 nan 0.000 0.482 1060 T N 0.462 115.124 114.554 0.180 0.000 2.817 1060 T HA 0.481 4.831 4.350 -0.000 0.000 0.293 1060 T C 0.410 175.194 174.700 0.139 0.000 0.964 1060 T CA -0.503 61.682 62.100 0.140 0.000 1.085 1060 T CB 1.689 70.612 68.868 0.091 0.000 0.921 1060 T HN 0.252 nan 8.240 nan 0.000 0.502 1061 V N 1.518 121.460 119.914 0.047 0.000 3.102 1061 V HA 0.836 4.956 4.120 -0.000 0.000 0.312 1061 V C -0.735 175.354 176.094 -0.007 0.000 1.135 1061 V CA -1.367 60.919 62.300 -0.024 0.000 1.022 1061 V CB 2.273 34.001 31.823 -0.160 0.000 1.056 1061 V HN 0.816 nan 8.190 nan 0.000 0.436 1062 R N 0.985 121.568 120.500 0.139 0.000 2.604 1062 R HA 0.567 4.907 4.340 -0.000 0.000 0.281 1062 R C -1.062 175.404 176.300 0.276 0.000 1.020 1062 R CA -0.450 55.772 56.100 0.204 0.000 0.899 1062 R CB 1.771 32.135 30.300 0.106 0.000 1.205 1062 R HN 1.135 nan 8.270 nan 0.000 0.450 1063 c N 5.932 124.650 118.600 0.197 0.000 2.633 1063 c HA 0.084 4.654 4.570 -0.000 0.000 0.415 1063 c C 1.997 175.948 174.090 -0.232 0.000 1.393 1063 c CA -0.330 55.936 56.329 -0.105 0.000 1.700 1063 c CB -1.201 41.286 42.510 -0.039 0.000 2.541 1063 c HN 0.882 nan 8.230 nan 0.000 0.603 1064 F N 4.474 124.247 119.950 -0.295 0.000 2.408 1064 F HA 0.040 4.567 4.527 -0.000 0.000 0.300 1064 F C 1.912 177.450 175.800 -0.436 0.000 1.090 1064 F CA 1.428 59.236 58.000 -0.320 0.000 1.427 1064 F CB -0.636 38.221 39.000 -0.238 0.000 1.070 1064 F HN 0.576 nan 8.300 nan 0.000 0.549 1065 S N 0.563 115.553 115.700 -1.182 0.000 2.338 1065 S HA -0.115 4.354 4.470 -0.000 0.000 0.197 1065 S C 2.056 176.346 174.600 -0.516 0.000 0.990 1065 S CA 0.732 58.397 58.200 -0.892 0.000 0.920 1065 S CB -0.965 61.699 63.200 -0.894 0.000 0.903 1065 S HN 0.609 nan 8.310 nan 0.000 0.542 1066 c N 1.431 119.838 118.600 -0.322 0.000 2.539 1066 c HA 0.443 5.012 4.570 -0.000 0.000 0.271 1066 c C 1.071 175.170 174.090 0.015 0.000 1.412 1066 c CA 0.051 56.329 56.329 -0.085 0.000 1.729 1066 c CB -2.323 40.183 42.510 -0.007 0.000 1.739 1066 c HN 0.765 nan 8.230 nan 0.000 0.570 1067 H N -0.426 118.646 119.070 0.002 0.000 2.971 1067 H HA -0.213 4.343 4.556 -0.000 0.000 0.281 1067 H C 0.943 176.304 175.328 0.055 0.000 1.131 1067 H CA 1.196 57.266 56.048 0.036 0.000 1.166 1067 H CB -1.665 28.119 29.762 0.037 0.000 1.311 1067 H HN 0.858 nan 8.280 nan 0.000 0.349 1068 A N 0.576 123.474 122.820 0.130 0.000 2.425 1068 A HA 0.666 4.986 4.320 -0.000 0.000 0.249 1068 A C 0.746 178.411 177.584 0.135 0.000 1.084 1068 A CA 0.315 52.431 52.037 0.131 0.000 0.781 1068 A CB 0.596 19.686 19.000 0.151 0.000 1.019 1068 A HN 0.530 nan 8.150 nan 0.000 0.490 1069 A N 1.358 124.225 122.820 0.079 0.000 2.337 1069 A HA 0.731 5.050 4.320 -0.000 0.000 0.331 1069 A C -0.689 176.859 177.584 -0.060 0.000 1.137 1069 A CA -0.500 51.553 52.037 0.027 0.000 0.807 1069 A CB 1.247 20.256 19.000 0.016 0.000 1.250 1069 A HN 1.278 nan 8.150 nan 0.000 0.468 1070 V N 2.425 122.232 119.914 -0.179 0.000 2.733 1070 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 1070 V C -1.109 174.761 176.094 -0.373 0.000 1.084 1070 V CA -0.570 61.510 62.300 -0.366 0.000 0.905 1070 V CB 1.827 33.295 31.823 -0.593 0.000 1.010 1070 V HN 1.171 nan 8.190 nan 0.000 0.424 1071 D N 2.522 122.642 120.400 -0.466 0.000 2.837 1071 D HA 0.472 5.112 4.640 -0.000 0.000 0.294 1071 D C -0.095 175.881 176.300 -0.541 0.000 1.158 1071 D CA -1.062 52.731 54.000 -0.346 0.000 1.073 1071 D CB 0.704 41.428 40.800 -0.126 0.000 1.419 1071 D HN 0.362 nan 8.370 nan 0.000 0.584 1072 R N -1.038 119.323 120.500 -0.232 0.000 3.251 1072 R HA -0.181 4.159 4.340 -0.000 0.000 0.249 1072 R C -0.905 175.272 176.300 -0.205 0.000 0.949 1072 R CA 0.235 56.236 56.100 -0.164 0.000 0.645 1072 R CB -1.893 28.315 30.300 -0.153 0.000 1.065 1072 R HN 0.371 nan 8.270 nan 0.000 0.452 1073 W N 0.666 121.922 121.300 -0.074 0.000 2.126 1073 W HA 0.250 4.910 4.660 -0.001 0.000 0.346 1073 W C 1.009 177.477 176.519 -0.085 0.000 1.279 1073 W CA -0.012 57.285 57.345 -0.080 0.000 1.259 1073 W CB 0.413 29.819 29.460 -0.090 0.000 1.133 1073 W HN 0.207 nan 8.180 nan 0.000 0.592 1074 Q N 0.138 120.036 119.800 0.164 0.000 2.456 1074 Q HA 0.311 4.651 4.340 -0.000 0.000 0.283 1074 Q C -1.468 174.563 176.000 0.052 0.000 1.084 1074 Q CA -1.406 54.454 55.803 0.094 0.000 0.801 1074 Q CB 1.881 30.681 28.738 0.104 0.000 1.434 1074 Q HN 0.286 nan 8.270 nan 0.000 0.419 1075 Y N 0.365 120.716 120.300 0.084 0.000 2.712 1075 Y HA 0.208 4.758 4.550 0.000 0.000 0.333 1075 Y C 1.529 177.470 175.900 0.068 0.000 1.225 1075 Y CA 2.097 60.238 58.100 0.068 0.000 1.499 1075 Y CB 0.440 38.925 38.460 0.043 0.000 1.288 1075 Y HN 0.930 nan 8.280 nan 0.000 0.575 1076 G N 1.653 110.552 108.800 0.166 0.000 2.176 1076 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.232 1076 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.232 1076 G C -0.280 174.685 174.900 0.108 0.000 0.986 1076 G CA -0.213 44.963 45.100 0.126 0.000 0.643 1076 G HN 0.562 nan 8.290 nan 0.000 0.522 1077 D N 0.430 120.904 120.400 0.124 0.000 2.362 1077 D HA 0.521 5.160 4.640 -0.000 0.000 0.242 1077 D C 0.346 176.746 176.300 0.166 0.000 1.132 1077 D CA 0.658 54.761 54.000 0.172 0.000 0.907 1077 D CB 1.504 42.487 40.800 0.306 0.000 1.195 1077 D HN 0.152 nan 8.370 nan 0.000 0.429 1078 S N 0.571 116.384 115.700 0.188 0.000 2.456 1078 S HA 0.525 4.995 4.470 -0.000 0.000 0.316 1078 S C 0.876 175.640 174.600 0.273 0.000 1.089 1078 S CA -0.443 57.859 58.200 0.170 0.000 1.101 1078 S CB 1.138 64.413 63.200 0.126 0.000 0.995 1078 S HN 0.416 nan 8.310 nan 0.000 0.468 1079 A N 5.138 128.109 122.820 0.251 0.000 1.849 1079 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 1079 A C 2.087 179.934 177.584 0.437 0.000 1.202 1079 A CA 2.179 54.447 52.037 0.385 0.000 0.629 1079 A CB -1.305 17.824 19.000 0.215 0.000 0.834 1079 A HN 0.826 nan 8.150 nan 0.000 0.447 1080 V N 0.037 120.112 119.914 0.268 0.000 2.392 1080 V HA -0.208 3.911 4.120 -0.000 0.000 0.249 1080 V C 2.748 178.962 176.094 0.200 0.000 1.059 1080 V CA 2.010 64.437 62.300 0.212 0.000 1.051 1080 V CB -1.536 30.342 31.823 0.091 0.000 0.658 1080 V HN 0.690 nan 8.190 nan 0.000 0.455 1081 G N -0.229 108.677 108.800 0.177 0.000 2.511 1081 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 1081 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 1081 G C 1.676 176.673 174.900 0.162 0.000 1.218 1081 G CA 0.624 45.805 45.100 0.136 0.000 0.788 1081 G HN 0.336 nan 8.290 nan 0.000 0.560 1082 R N -0.305 120.318 120.500 0.204 0.000 2.103 1082 R HA -0.141 4.198 4.340 -0.000 0.000 0.242 1082 R C 2.180 178.617 176.300 0.228 0.000 1.142 1082 R CA 1.634 57.819 56.100 0.142 0.000 0.960 1082 R CB -1.018 29.325 30.300 0.071 0.000 0.858 1082 R HN 0.687 nan 8.270 nan 0.000 0.439 1083 H N 0.195 119.418 119.070 0.255 0.000 2.293 1083 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 1083 H C 2.380 177.772 175.328 0.107 0.000 1.082 1083 H CA 1.310 57.520 56.048 0.270 0.000 1.308 1083 H CB 0.188 30.075 29.762 0.209 0.000 1.375 1083 H HN 0.043 nan 8.280 nan 0.000 0.495 1084 R N 0.655 121.238 120.500 0.139 0.000 2.120 1084 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 1084 R C 2.440 178.762 176.300 0.038 0.000 1.123 1084 R CA 1.271 57.372 56.100 0.003 0.000 0.975 1084 R CB 0.003 30.288 30.300 -0.025 0.000 0.866 1084 R HN 0.300 nan 8.270 nan 0.000 0.446 1085 K N 0.170 120.610 120.400 0.068 0.000 2.001 1085 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 1085 K C 1.907 178.534 176.600 0.045 0.000 1.048 1085 K CA 1.406 57.718 56.287 0.042 0.000 0.932 1085 K CB -0.002 32.517 32.500 0.032 0.000 0.715 1085 K HN -0.014 nan 8.250 nan 0.000 0.437 1086 V N 0.491 120.450 119.914 0.074 0.000 2.214 1086 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 1086 V C 1.456 177.598 176.094 0.081 0.000 1.047 1086 V CA 1.895 64.237 62.300 0.069 0.000 0.998 1086 V CB -0.303 31.579 31.823 0.098 0.000 0.633 1086 V HN 0.364 nan 8.190 nan 0.000 0.446 1087 S N 1.789 117.567 115.700 0.130 0.000 2.475 1087 S HA 0.315 4.784 4.470 -0.000 0.000 0.249 1087 S C -1.658 172.953 174.600 0.019 0.000 1.298 1087 S CA -1.378 56.873 58.200 0.086 0.000 1.125 1087 S CB 0.992 64.271 63.200 0.132 0.000 1.054 1087 S HN 0.370 nan 8.310 nan 0.000 0.484 1088 P HA 0.077 nan 4.420 nan 0.000 0.274 1088 P C -0.218 177.059 177.300 -0.038 0.000 1.370 1088 P CA 0.432 63.519 63.100 -0.022 0.000 0.760 1088 P CB -0.166 31.531 31.700 -0.005 0.000 1.308 1089 N N -2.308 116.366 118.700 -0.043 0.000 1.986 1089 N HA -0.002 4.738 4.740 -0.000 0.000 0.227 1089 N C -0.188 175.289 175.510 -0.054 0.000 1.387 1089 N CA -0.246 52.785 53.050 -0.031 0.000 0.810 1089 N CB -0.497 38.004 38.487 0.022 0.000 1.140 1089 N HN 0.038 nan 8.380 nan 0.000 0.504 1090 c N 3.493 122.020 118.600 -0.120 0.000 3.705 1090 c HA 0.063 4.633 4.570 -0.000 0.000 0.467 1090 c C 1.959 175.947 174.090 -0.169 0.000 1.074 1090 c CA 0.148 56.384 56.329 -0.155 0.000 1.071 1090 c CB -2.358 40.012 42.510 -0.234 0.000 1.518 1090 c HN 0.347 nan 8.230 nan 0.000 0.615 1091 R N 0.689 121.153 120.500 -0.059 0.000 2.409 1091 R HA -0.339 4.001 4.340 -0.000 0.000 0.215 1091 R C 1.704 177.911 176.300 -0.156 0.000 0.981 1091 R CA 2.672 58.776 56.100 0.006 0.000 0.691 1091 R CB -1.221 29.227 30.300 0.247 0.000 0.897 1091 R HN 0.690 nan 8.270 nan 0.000 0.353 1092 F N 1.207 120.974 119.950 -0.304 0.000 2.063 1092 F HA -0.284 4.243 4.527 -0.000 0.000 0.297 1092 F C 2.297 177.931 175.800 -0.277 0.000 1.099 1092 F CA 1.970 59.786 58.000 -0.306 0.000 1.220 1092 F CB -0.286 38.434 39.000 -0.467 0.000 0.972 1092 F HN 0.047 nan 8.300 nan 0.000 0.487 1093 I N 0.297 120.681 120.570 -0.311 0.000 2.567 1093 I HA -0.268 3.902 4.170 -0.000 0.000 0.257 1093 I C 0.961 176.842 176.117 -0.394 0.000 1.184 1093 I CA 1.426 62.495 61.300 -0.385 0.000 1.451 1093 I CB -1.640 36.092 38.000 -0.446 0.000 1.089 1093 I HN 0.320 nan 8.210 nan 0.000 0.441 1094 N N 0.224 118.635 118.700 -0.482 0.000 2.235 1094 N HA 0.243 4.982 4.740 -0.000 0.000 0.209 1094 N C 1.207 176.213 175.510 -0.840 0.000 1.122 1094 N CA 0.605 53.272 53.050 -0.640 0.000 0.845 1094 N CB 0.729 38.770 38.487 -0.744 0.000 1.004 1094 N HN 0.316 nan 8.380 nan 0.000 0.499 1095 G N 0.554 108.998 108.800 -0.593 0.000 2.148 1095 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 1095 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 1095 G C 0.138 174.940 174.900 -0.164 0.000 0.981 1095 G CA -0.161 44.711 45.100 -0.380 0.000 0.670 1095 G HN 0.316 nan 8.290 nan 0.000 0.528 1096 F N -0.091 119.886 119.950 0.045 0.000 2.697 1096 F HA 0.486 5.013 4.527 -0.000 0.000 0.297 1096 F C 0.566 176.511 175.800 0.243 0.000 1.203 1096 F CA -1.024 57.040 58.000 0.106 0.000 1.421 1096 F CB -0.448 38.611 39.000 0.098 0.000 1.033 1096 F HN 0.217 nan 8.300 nan 0.000 0.512 1097 Y N 0.201 120.576 120.300 0.125 0.000 2.344 1097 Y HA 0.552 5.102 4.550 -0.000 0.000 0.328 1097 Y C -0.917 175.031 175.900 0.081 0.000 1.067 1097 Y CA -1.293 56.908 58.100 0.167 0.000 1.247 1097 Y CB 1.141 39.802 38.460 0.334 0.000 1.113 1097 Y HN -0.018 nan 8.280 nan 0.000 0.465 1098 L N 4.766 126.012 121.223 0.038 0.000 2.439 1098 L HA 0.218 4.558 4.340 -0.000 0.000 0.264 1098 L C 0.934 177.788 176.870 -0.027 0.000 1.531 1098 L CA -0.053 54.804 54.840 0.027 0.000 0.727 1098 L CB 0.721 42.794 42.059 0.023 0.000 0.952 1098 L HN 0.465 nan 8.230 nan 0.000 0.521 1099 E N 0.319 120.473 120.200 -0.078 0.000 2.172 1099 E HA -0.272 4.078 4.350 -0.000 0.000 0.213 1099 E C 0.858 177.437 176.600 -0.035 0.000 1.051 1099 E CA 1.532 57.880 56.400 -0.086 0.000 0.860 1099 E CB -0.367 29.289 29.700 -0.073 0.000 0.755 1099 E HN 0.698 nan 8.360 nan 0.000 0.462 1100 N N 0.000 118.694 118.700 -0.011 0.000 1.763 1100 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1100 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 1100 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 1100 N HN 0.000 nan 8.380 nan 0.000 0.667