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 2qra_1_B DATA FIRST_RESID 1022 DATA SEQUENCE EFVEEFNRLK TFANFPSGSP VSASTLARAG FLYTGEGDTV RCFSCHAAVD DATA SEQUENCE RWQYGDSAVG RHRKVSPNCR FINGFYLE 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 0.000 1022 E C 0.000 176.412 176.600 -0.313 0.000 0.000 1022 E CA 0.000 56.322 56.400 -0.129 0.000 0.000 1022 E CB 0.000 29.578 29.700 -0.203 0.000 0.000 1023 F N 1.513 121.256 119.950 -0.345 0.000 2.802 1023 F HA 0.151 4.678 4.527 0.000 0.000 0.300 1023 F C 1.688 176.934 175.800 -0.924 0.000 1.168 1023 F CA 0.504 58.136 58.000 -0.614 0.000 1.433 1023 F CB 0.362 38.917 39.000 -0.742 0.000 1.115 1023 F HN -0.049 nan 8.300 nan 0.000 0.582 1024 V N -0.462 119.105 119.914 -0.578 0.000 2.511 1024 V HA -0.290 3.830 4.120 0.000 0.000 0.257 1024 V C 1.108 177.050 176.094 -0.252 0.000 1.088 1024 V CA 1.632 63.664 62.300 -0.447 0.000 1.098 1024 V CB -0.633 31.136 31.823 -0.090 0.000 0.674 1024 V HN 0.231 nan 8.190 nan 0.000 0.470 1025 E N 0.100 120.189 120.200 -0.185 0.000 2.259 1025 E HA 0.108 4.458 4.350 0.000 0.000 0.281 1025 E C 1.093 177.664 176.600 -0.048 0.000 1.037 1025 E CA 0.092 56.455 56.400 -0.062 0.000 0.854 1025 E CB 1.016 30.711 29.700 -0.010 0.000 1.051 1025 E HN 0.387 nan 8.360 nan 0.000 0.409 1026 E N 3.905 124.114 120.200 0.014 0.000 2.019 1026 E HA -0.288 4.062 4.350 0.000 0.000 0.208 1026 E C 1.357 177.993 176.600 0.059 0.000 1.030 1026 E CA 1.706 58.123 56.400 0.027 0.000 0.856 1026 E CB -0.309 29.432 29.700 0.068 0.000 0.781 1026 E HN 0.735 nan 8.360 nan 0.000 0.471 1027 F N 1.764 121.692 119.950 -0.036 0.000 2.176 1027 F HA -0.300 4.226 4.527 -0.000 0.000 0.301 1027 F C 1.915 177.713 175.800 -0.003 0.000 1.071 1027 F CA 2.122 60.107 58.000 -0.025 0.000 1.289 1027 F CB -0.470 38.515 39.000 -0.025 0.000 1.028 1027 F HN 0.118 nan 8.300 nan 0.000 0.494 1028 N N -0.052 118.633 118.700 -0.025 0.000 2.309 1028 N HA -0.100 4.640 4.740 0.000 0.000 0.182 1028 N C 1.789 177.319 175.510 0.034 0.000 1.018 1028 N CA 1.093 54.083 53.050 -0.100 0.000 0.876 1028 N CB -0.086 38.343 38.487 -0.098 0.000 0.972 1028 N HN 0.374 nan 8.380 nan 0.000 0.434 1029 R N -0.830 119.702 120.500 0.054 0.000 2.128 1029 R HA 0.096 4.436 4.340 0.000 0.000 0.211 1029 R C 1.704 178.060 176.300 0.094 0.000 1.067 1029 R CA 0.151 56.313 56.100 0.103 0.000 1.010 1029 R CB -0.402 29.892 30.300 -0.010 0.000 0.922 1029 R HN 0.120 nan 8.270 nan 0.000 0.457 1030 L N 2.294 123.485 121.223 -0.053 0.000 2.081 1030 L HA -0.216 4.124 4.340 0.000 0.000 0.212 1030 L C 1.842 178.705 176.870 -0.011 0.000 1.080 1030 L CA 1.838 56.613 54.840 -0.108 0.000 0.754 1030 L CB -0.265 41.705 42.059 -0.148 0.000 0.893 1030 L HN 0.023 nan 8.230 nan 0.000 0.433 1031 K N -0.978 119.333 120.400 -0.148 0.000 2.032 1031 K HA -0.181 4.139 4.320 0.000 0.000 0.209 1031 K C 1.908 178.535 176.600 0.043 0.000 1.048 1031 K CA 1.987 58.200 56.287 -0.123 0.000 0.927 1031 K CB -0.742 31.614 32.500 -0.241 0.000 0.712 1031 K HN 0.634 nan 8.250 nan 0.000 0.441 1032 T N -0.446 114.165 114.554 0.095 0.000 2.869 1032 T HA -0.171 4.179 4.350 0.000 0.000 0.270 1032 T C 1.231 175.937 174.700 0.010 0.000 1.082 1032 T CA 0.920 63.040 62.100 0.034 0.000 1.123 1032 T CB -0.501 68.340 68.868 -0.044 0.000 0.856 1032 T HN -0.000 nan 8.240 nan 0.000 0.499 1033 F N 2.703 122.671 119.950 0.030 0.000 2.778 1033 F HA 0.529 5.056 4.527 0.000 0.000 0.295 1033 F C 1.375 177.293 175.800 0.196 0.000 1.262 1033 F CA -1.229 56.833 58.000 0.104 0.000 1.429 1033 F CB -1.145 37.747 39.000 -0.180 0.000 1.072 1033 F HN 0.247 nan 8.300 nan 0.000 0.514 1034 A N 0.607 123.568 122.820 0.235 0.000 2.451 1034 A HA 0.228 4.548 4.320 0.000 0.000 0.266 1034 A C 0.868 178.599 177.584 0.245 0.000 1.119 1034 A CA -0.162 51.982 52.037 0.178 0.000 0.786 1034 A CB -0.511 18.536 19.000 0.078 0.000 1.061 1034 A HN 0.718 nan 8.150 nan 0.000 0.503 1035 N N -0.150 118.688 118.700 0.230 0.000 2.756 1035 N HA -0.190 4.550 4.740 0.000 0.000 0.248 1035 N C -0.817 174.917 175.510 0.374 0.000 1.062 1035 N CA 0.476 53.660 53.050 0.223 0.000 0.696 1035 N CB -1.221 37.352 38.487 0.144 0.000 0.946 1035 N HN 0.667 nan 8.380 nan 0.000 0.548 1036 F N 1.746 121.790 119.950 0.157 0.000 2.404 1036 F HA 0.437 4.964 4.527 0.000 0.000 0.345 1036 F C -1.727 174.033 175.800 -0.067 0.000 1.110 1036 F CA -2.143 55.792 58.000 -0.108 0.000 1.130 1036 F CB 0.649 39.498 39.000 -0.251 0.000 1.129 1036 F HN -0.083 nan 8.300 nan 0.000 0.500 1037 P HA -0.151 nan 4.420 nan 0.000 0.255 1037 P C 0.317 177.419 177.300 -0.330 0.000 1.123 1037 P CA 0.807 63.605 63.100 -0.503 0.000 0.766 1037 P CB 0.239 31.521 31.700 -0.697 0.000 0.705 1038 S N 2.191 117.808 115.700 -0.138 0.000 2.537 1038 S HA -0.017 4.453 4.470 0.000 0.000 0.240 1038 S C 1.496 176.061 174.600 -0.058 0.000 0.981 1038 S CA 1.233 59.398 58.200 -0.058 0.000 0.948 1038 S CB -0.143 63.044 63.200 -0.022 0.000 0.759 1038 S HN 0.716 nan 8.310 nan 0.000 0.531 1039 G N 0.679 109.419 108.800 -0.100 0.000 4.552 1039 G HA2 0.281 4.241 3.960 0.000 0.000 0.281 1039 G HA3 0.281 4.241 3.960 0.000 0.000 0.281 1039 G C -0.180 174.665 174.900 -0.092 0.000 1.037 1039 G CA -0.292 44.772 45.100 -0.060 0.000 0.806 1039 G HN 0.319 nan 8.290 nan 0.000 0.495 1040 S N 1.636 117.234 115.700 -0.170 0.000 2.549 1040 S HA 0.275 4.745 4.470 0.000 0.000 0.283 1040 S C -0.128 174.375 174.600 -0.161 0.000 1.320 1040 S CA -0.821 57.279 58.200 -0.167 0.000 1.058 1040 S CB 1.370 64.432 63.200 -0.230 0.000 0.882 1040 S HN 0.151 nan 8.310 nan 0.000 0.498 1041 P HA -0.029 nan 4.420 nan 0.000 0.226 1041 P C 0.194 177.259 177.300 -0.391 0.000 1.146 1041 P CA 0.733 63.452 63.100 -0.636 0.000 0.773 1041 P CB -0.389 30.848 31.700 -0.773 0.000 0.772 1042 V N -2.558 117.241 119.914 -0.193 0.000 2.588 1042 V HA 0.582 4.702 4.120 0.000 0.000 0.304 1042 V C 0.223 176.221 176.094 -0.159 0.000 1.042 1042 V CA -1.272 60.907 62.300 -0.202 0.000 0.877 1042 V CB 1.373 33.011 31.823 -0.308 0.000 0.996 1042 V HN 0.077 nan 8.190 nan 0.000 0.425 1043 S N 3.777 119.370 115.700 -0.177 0.000 2.593 1043 S HA 0.566 5.036 4.470 0.000 0.000 0.269 1043 S C 1.384 175.758 174.600 -0.377 0.000 1.334 1043 S CA 0.104 58.204 58.200 -0.167 0.000 1.015 1043 S CB 1.440 64.549 63.200 -0.152 0.000 0.912 1043 S HN 1.906 nan 8.310 nan 0.000 0.541 1044 A N 2.017 124.569 122.820 -0.446 0.000 2.015 1044 A HA 0.039 4.359 4.320 0.000 0.000 0.219 1044 A C 2.286 179.280 177.584 -0.983 0.000 1.163 1044 A CA 1.456 52.871 52.037 -1.038 0.000 0.646 1044 A CB -1.316 17.254 19.000 -0.716 0.000 0.806 1044 A HN 0.839 nan 8.150 nan 0.000 0.448 1045 S N -0.165 115.228 115.700 -0.511 0.000 2.355 1045 S HA -0.134 4.336 4.470 0.000 0.000 0.222 1045 S C 2.056 176.459 174.600 -0.328 0.000 1.031 1045 S CA 1.806 59.794 58.200 -0.354 0.000 0.993 1045 S CB -0.672 62.414 63.200 -0.191 0.000 0.859 1045 S HN 0.674 nan 8.310 nan 0.000 0.453 1046 T N 3.312 117.687 114.554 -0.299 0.000 2.652 1046 T HA -0.034 4.316 4.350 0.000 0.000 0.267 1046 T C 1.803 176.357 174.700 -0.244 0.000 1.039 1046 T CA 1.241 63.207 62.100 -0.223 0.000 1.153 1046 T CB -0.612 68.128 68.868 -0.213 0.000 0.863 1046 T HN 0.231 nan 8.240 nan 0.000 0.428 1047 L N 0.755 121.722 121.223 -0.427 0.000 2.083 1047 L HA -0.094 4.246 4.340 0.000 0.000 0.209 1047 L C 3.051 179.818 176.870 -0.172 0.000 1.083 1047 L CA 1.200 55.852 54.840 -0.313 0.000 0.752 1047 L CB -0.712 40.998 42.059 -0.581 0.000 0.899 1047 L HN 0.249 nan 8.230 nan 0.000 0.433 1048 A N -0.017 122.513 122.820 -0.484 0.000 1.933 1048 A HA -0.191 4.129 4.320 0.000 0.000 0.218 1048 A C 2.423 179.919 177.584 -0.146 0.000 1.175 1048 A CA 1.361 53.200 52.037 -0.330 0.000 0.628 1048 A CB -0.439 18.286 19.000 -0.458 0.000 0.814 1048 A HN 0.303 nan 8.150 nan 0.000 0.444 1049 R N -0.589 119.852 120.500 -0.098 0.000 2.073 1049 R HA -0.088 4.252 4.340 0.000 0.000 0.234 1049 R C 2.122 178.520 176.300 0.164 0.000 1.134 1049 R CA 1.192 57.319 56.100 0.045 0.000 0.952 1049 R CB -0.495 29.830 30.300 0.042 0.000 0.850 1049 R HN 0.469 nan 8.270 nan 0.000 0.433 1050 A N 0.369 123.258 122.820 0.114 0.000 2.263 1050 A HA 0.108 4.428 4.320 0.000 0.000 0.205 1050 A C 1.211 178.675 177.584 -0.199 0.000 1.226 1050 A CA 0.927 53.085 52.037 0.201 0.000 0.810 1050 A CB -0.616 18.527 19.000 0.239 0.000 0.784 1050 A HN 0.549 nan 8.150 nan 0.000 0.486 1051 G N -2.149 106.346 108.800 -0.509 0.000 2.147 1051 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 1051 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 1051 G C -0.062 174.490 174.900 -0.580 0.000 1.005 1051 G CA 0.155 44.672 45.100 -0.971 0.000 0.713 1051 G HN 0.407 nan 8.290 nan 0.000 0.515 1052 F N -0.181 119.654 119.950 -0.192 0.000 2.385 1052 F HA 0.698 5.225 4.527 0.000 0.000 0.336 1052 F C 0.973 176.808 175.800 0.058 0.000 1.100 1052 F CA -0.928 57.014 58.000 -0.097 0.000 1.116 1052 F CB 1.187 40.151 39.000 -0.059 0.000 1.166 1052 F HN -0.079 nan 8.300 nan 0.000 0.511 1053 L N 3.573 124.905 121.223 0.181 0.000 2.346 1053 L HA 0.338 4.678 4.340 0.000 0.000 0.276 1053 L C -0.705 176.032 176.870 -0.222 0.000 1.006 1053 L CA -1.002 53.813 54.840 -0.042 0.000 0.817 1053 L CB 1.707 43.569 42.059 -0.328 0.000 1.272 1053 L HN 0.599 nan 8.230 nan 0.000 0.421 1054 Y N 1.687 121.402 120.300 -0.976 0.000 2.496 1054 Y HA -0.043 4.507 4.550 0.000 0.000 0.334 1054 Y C 1.420 177.072 175.900 -0.413 0.000 1.080 1054 Y CA -0.548 56.976 58.100 -0.961 0.000 1.355 1054 Y CB 1.269 38.905 38.460 -1.374 0.000 1.193 1054 Y HN 0.808 nan 8.280 nan 0.000 0.523 1055 T N 1.255 115.765 114.554 -0.074 0.000 3.160 1055 T HA 0.126 4.476 4.350 0.000 0.000 0.257 1055 T C 1.260 175.686 174.700 -0.455 0.000 1.147 1055 T CA 0.420 62.400 62.100 -0.199 0.000 1.064 1055 T CB -0.261 68.581 68.868 -0.044 0.000 0.949 1055 T HN 1.151 nan 8.240 nan 0.000 0.526 1056 G N 1.703 109.771 108.800 -1.221 0.000 2.160 1056 G HA2 -0.225 3.735 3.960 0.000 0.000 0.251 1056 G HA3 -0.225 3.735 3.960 0.000 0.000 0.251 1056 G C -0.299 174.239 174.900 -0.604 0.000 1.008 1056 G CA 0.237 44.577 45.100 -1.266 0.000 0.724 1056 G HN 1.027 nan 8.290 nan 0.000 0.514 1057 E N -1.497 118.574 120.200 -0.215 0.000 2.343 1057 E HA 0.601 4.951 4.350 0.000 0.000 0.278 1057 E C 0.983 177.739 176.600 0.261 0.000 0.910 1057 E CA -0.497 55.943 56.400 0.066 0.000 0.757 1057 E CB 1.327 31.028 29.700 0.001 0.000 1.218 1057 E HN 1.608 nan 8.360 nan 0.000 0.435 1058 G N 3.355 112.254 108.800 0.165 0.000 2.661 1058 G HA2 -0.379 3.581 3.960 0.000 0.000 0.327 1058 G HA3 -0.379 3.581 3.960 0.000 0.000 0.327 1058 G C 0.224 175.199 174.900 0.125 0.000 1.320 1058 G CA 0.971 46.135 45.100 0.107 0.000 0.997 1058 G HN 0.993 nan 8.290 nan 0.000 0.543 1059 D N -0.513 119.956 120.400 0.114 0.000 2.696 1059 D HA 0.287 4.927 4.640 0.000 0.000 0.269 1059 D C 0.323 176.841 176.300 0.363 0.000 1.319 1059 D CA 0.298 54.398 54.000 0.167 0.000 0.826 1059 D CB -0.347 40.518 40.800 0.109 0.000 1.086 1059 D HN 0.326 nan 8.370 nan 0.000 0.481 1060 T N 0.955 115.689 114.554 0.299 0.000 2.761 1060 T HA 0.413 4.763 4.350 0.000 0.000 0.296 1060 T C 0.440 175.290 174.700 0.250 0.000 0.934 1060 T CA -0.413 61.826 62.100 0.230 0.000 1.091 1060 T CB 1.291 70.241 68.868 0.137 0.000 0.896 1060 T HN 0.239 nan 8.240 nan 0.000 0.515 1061 V N 2.153 122.167 119.914 0.167 0.000 3.019 1061 V HA 0.833 4.953 4.120 0.000 0.000 0.317 1061 V C -0.411 175.742 176.094 0.099 0.000 1.094 1061 V CA -1.375 60.971 62.300 0.076 0.000 1.000 1061 V CB 2.127 33.916 31.823 -0.057 0.000 1.060 1061 V HN 0.807 nan 8.190 nan 0.000 0.443 1062 R N 0.946 121.570 120.500 0.208 0.000 2.651 1062 R HA 0.597 4.937 4.340 0.000 0.000 0.278 1062 R C -1.184 175.257 176.300 0.235 0.000 1.010 1062 R CA -0.447 55.799 56.100 0.242 0.000 0.896 1062 R CB 1.887 32.250 30.300 0.105 0.000 1.211 1062 R HN 1.097 nan 8.270 nan 0.000 0.456 1063 C N 5.202 124.542 119.300 0.066 0.000 2.593 1063 C HA 0.235 4.695 4.460 0.000 0.000 0.409 1063 C C 1.908 176.648 174.990 -0.417 0.000 1.304 1063 C CA -0.542 58.273 59.018 -0.338 0.000 2.007 1063 C CB -0.782 26.735 27.740 -0.372 0.000 2.614 1063 C HN 0.856 nan 8.230 nan 0.000 0.585 1064 F N 3.746 123.403 119.950 -0.488 0.000 2.128 1064 F HA 0.021 4.548 4.527 -0.000 0.000 0.295 1064 F C 2.152 177.596 175.800 -0.593 0.000 1.100 1064 F CA 1.592 59.273 58.000 -0.531 0.000 1.260 1064 F CB -1.235 37.531 39.000 -0.390 0.000 1.009 1064 F HN 0.559 nan 8.300 nan 0.000 0.476 1065 S N 0.187 115.135 115.700 -1.254 0.000 2.406 1065 S HA -0.164 4.306 4.470 0.000 0.000 0.228 1065 S C 1.893 176.299 174.600 -0.324 0.000 1.020 1065 S CA 0.654 58.472 58.200 -0.637 0.000 0.965 1065 S CB -1.322 61.517 63.200 -0.600 0.000 0.798 1065 S HN 0.738 nan 8.310 nan 0.000 0.488 1066 C N -0.965 118.134 119.300 -0.336 0.000 3.230 1066 C HA 0.503 4.963 4.460 0.000 0.000 0.300 1066 C C 1.077 176.105 174.990 0.065 0.000 1.292 1066 C CA 0.048 59.031 59.018 -0.058 0.000 1.707 1066 C CB -1.164 26.568 27.740 -0.014 0.000 2.181 1066 C HN 0.653 nan 8.230 nan 0.000 0.655 1067 H N 0.045 119.098 119.070 -0.028 0.000 3.179 1067 H HA -0.185 4.371 4.556 0.000 0.000 0.250 1067 H C 0.807 176.168 175.328 0.054 0.000 1.142 1067 H CA 1.046 57.101 56.048 0.012 0.000 1.165 1067 H CB -1.806 27.963 29.762 0.012 0.000 1.253 1067 H HN 0.859 nan 8.280 nan 0.000 0.325 1068 A N 1.012 123.918 122.820 0.143 0.000 2.454 1068 A HA 0.615 4.935 4.320 0.000 0.000 0.260 1068 A C 0.813 178.518 177.584 0.203 0.000 1.106 1068 A CA 0.375 52.513 52.037 0.168 0.000 0.780 1068 A CB 0.344 19.463 19.000 0.199 0.000 1.044 1068 A HN 0.526 nan 8.150 nan 0.000 0.498 1069 A N 2.795 125.701 122.820 0.144 0.000 2.301 1069 A HA 0.622 4.942 4.320 0.000 0.000 0.298 1069 A C -0.268 177.348 177.584 0.055 0.000 1.185 1069 A CA -0.351 51.754 52.037 0.113 0.000 0.830 1069 A CB 0.515 19.558 19.000 0.071 0.000 1.112 1069 A HN 1.074 nan 8.150 nan 0.000 0.508 1070 V N 3.353 123.260 119.914 -0.012 0.000 2.789 1070 V HA 0.610 4.730 4.120 0.000 0.000 0.311 1070 V C -0.774 175.199 176.094 -0.201 0.000 1.073 1070 V CA -0.567 61.629 62.300 -0.173 0.000 0.921 1070 V CB 1.964 33.626 31.823 -0.268 0.000 1.009 1070 V HN 1.135 nan 8.190 nan 0.000 0.426 1071 D N 2.386 122.552 120.400 -0.390 0.000 2.812 1071 D HA 0.406 5.046 4.640 0.000 0.000 0.318 1071 D C -0.314 175.636 176.300 -0.584 0.000 1.234 1071 D CA -1.073 52.733 54.000 -0.322 0.000 0.989 1071 D CB 1.033 41.776 40.800 -0.095 0.000 1.442 1071 D HN 0.393 nan 8.370 nan 0.000 0.537 1072 R N -0.948 119.378 120.500 -0.290 0.000 3.205 1072 R HA -0.181 4.159 4.340 0.000 0.000 0.249 1072 R C -0.969 175.150 176.300 -0.301 0.000 0.937 1072 R CA 0.237 56.205 56.100 -0.220 0.000 0.641 1072 R CB -1.881 28.308 30.300 -0.185 0.000 1.114 1072 R HN 0.372 nan 8.270 nan 0.000 0.451 1073 W N 1.016 122.294 121.300 -0.037 0.000 2.190 1073 W HA 0.184 4.844 4.660 -0.000 0.000 0.330 1073 W C 1.020 177.520 176.519 -0.031 0.000 1.299 1073 W CA -0.033 57.289 57.345 -0.038 0.000 1.215 1073 W CB 0.497 29.934 29.460 -0.039 0.000 1.147 1073 W HN 0.129 nan 8.180 nan 0.000 0.563 1074 Q N 1.333 121.246 119.800 0.189 0.000 2.458 1074 Q HA 0.277 4.617 4.340 0.000 0.000 0.282 1074 Q C -1.154 174.939 176.000 0.154 0.000 1.106 1074 Q CA -1.553 54.345 55.803 0.158 0.000 0.814 1074 Q CB 1.421 30.230 28.738 0.120 0.000 1.425 1074 Q HN 0.368 nan 8.270 nan 0.000 0.437 1075 Y N 0.165 120.516 120.300 0.085 0.000 2.632 1075 Y HA 0.212 4.763 4.550 0.000 0.000 0.329 1075 Y C 1.562 177.505 175.900 0.073 0.000 1.174 1075 Y CA 2.294 60.437 58.100 0.072 0.000 1.469 1075 Y CB 0.250 38.738 38.460 0.047 0.000 1.242 1075 Y HN 0.922 nan 8.280 nan 0.000 0.540 1076 G N 1.937 110.840 108.800 0.173 0.000 2.234 1076 G HA2 -0.272 3.688 3.960 0.000 0.000 0.235 1076 G HA3 -0.272 3.688 3.960 0.000 0.000 0.235 1076 G C -0.007 174.969 174.900 0.127 0.000 0.997 1076 G CA -0.138 45.044 45.100 0.138 0.000 0.623 1076 G HN 0.566 nan 8.290 nan 0.000 0.514 1077 D N 0.812 121.305 120.400 0.155 0.000 2.478 1077 D HA 0.388 5.028 4.640 0.000 0.000 0.234 1077 D C 0.569 176.991 176.300 0.204 0.000 1.154 1077 D CA 1.212 55.334 54.000 0.204 0.000 0.874 1077 D CB 1.288 42.299 40.800 0.352 0.000 1.198 1077 D HN 0.280 nan 8.370 nan 0.000 0.455 1078 S N 0.725 116.554 115.700 0.216 0.000 2.429 1078 S HA 0.482 4.953 4.470 0.000 0.000 0.302 1078 S C 0.876 175.661 174.600 0.310 0.000 1.115 1078 S CA -0.384 57.936 58.200 0.199 0.000 1.095 1078 S CB 1.272 64.566 63.200 0.156 0.000 0.987 1078 S HN 0.404 nan 8.310 nan 0.000 0.474 1079 A N 5.034 128.010 122.820 0.260 0.000 1.877 1079 A HA 0.006 4.326 4.320 0.000 0.000 0.216 1079 A C 1.993 179.868 177.584 0.485 0.000 1.186 1079 A CA 1.777 54.022 52.037 0.346 0.000 0.620 1079 A CB -0.941 18.110 19.000 0.084 0.000 0.822 1079 A HN 0.774 nan 8.150 nan 0.000 0.443 1080 V N -0.141 119.974 119.914 0.335 0.000 2.379 1080 V HA -0.122 3.998 4.120 0.000 0.000 0.245 1080 V C 2.815 179.085 176.094 0.293 0.000 1.044 1080 V CA 1.728 64.224 62.300 0.326 0.000 1.036 1080 V CB -1.406 30.535 31.823 0.197 0.000 0.664 1080 V HN 0.615 nan 8.190 nan 0.000 0.453 1081 G N 0.101 109.042 108.800 0.235 0.000 2.491 1081 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 1081 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 1081 G C 1.742 176.769 174.900 0.212 0.000 1.180 1081 G CA 0.870 46.081 45.100 0.185 0.000 0.774 1081 G HN 0.434 nan 8.290 nan 0.000 0.562 1082 R N -0.953 119.713 120.500 0.277 0.000 2.148 1082 R HA 0.021 4.361 4.340 0.000 0.000 0.223 1082 R C 2.214 178.709 176.300 0.325 0.000 1.088 1082 R CA 0.923 57.158 56.100 0.226 0.000 0.985 1082 R CB -0.481 29.898 30.300 0.133 0.000 0.880 1082 R HN 0.640 nan 8.270 nan 0.000 0.451 1083 H N 0.712 119.988 119.070 0.343 0.000 2.293 1083 H HA -0.093 4.463 4.556 0.000 0.000 0.300 1083 H C 2.302 177.730 175.328 0.167 0.000 1.082 1083 H CA 1.309 57.557 56.048 0.334 0.000 1.308 1083 H CB 0.202 30.128 29.762 0.272 0.000 1.375 1083 H HN 0.009 nan 8.280 nan 0.000 0.495 1084 R N 0.711 121.312 120.500 0.169 0.000 2.159 1084 R HA -0.127 4.213 4.340 0.000 0.000 0.237 1084 R C 2.215 178.554 176.300 0.066 0.000 1.131 1084 R CA 0.988 57.109 56.100 0.034 0.000 0.982 1084 R CB 0.082 30.399 30.300 0.029 0.000 0.868 1084 R HN 0.215 nan 8.270 nan 0.000 0.453 1085 K N 0.221 120.689 120.400 0.113 0.000 1.984 1085 K HA -0.093 4.227 4.320 0.000 0.000 0.209 1085 K C 1.929 178.577 176.600 0.081 0.000 1.046 1085 K CA 1.743 58.080 56.287 0.084 0.000 0.934 1085 K CB -0.310 32.239 32.500 0.082 0.000 0.717 1085 K HN 0.250 nan 8.250 nan 0.000 0.438 1086 V N -1.628 118.359 119.914 0.120 0.000 3.380 1086 V HA 0.061 4.181 4.120 0.000 0.000 0.268 1086 V C 0.215 176.370 176.094 0.101 0.000 1.168 1086 V CA 0.592 62.957 62.300 0.107 0.000 1.156 1086 V CB 0.069 31.973 31.823 0.135 0.000 0.785 1086 V HN 0.092 nan 8.190 nan 0.000 0.487 1087 S N 1.027 116.782 115.700 0.091 0.000 2.769 1087 S HA 0.303 4.773 4.470 0.000 0.000 0.150 1087 S C -1.871 172.720 174.600 -0.016 0.000 1.034 1087 S CA -0.141 58.085 58.200 0.043 0.000 1.096 1087 S CB 1.512 64.750 63.200 0.064 0.000 1.567 1087 S HN 0.387 nan 8.310 nan 0.000 0.435 1088 P HA -0.076 nan 4.420 nan 0.000 0.221 1088 P C -0.293 176.981 177.300 -0.043 0.000 1.145 1088 P CA 0.931 64.016 63.100 -0.025 0.000 0.795 1088 P CB 0.017 31.714 31.700 -0.005 0.000 0.775 1089 N N 0.178 118.857 118.700 -0.036 0.000 2.816 1089 N HA 0.197 4.937 4.740 0.000 0.000 0.236 1089 N C -0.907 174.571 175.510 -0.054 0.000 1.076 1089 N CA -0.162 52.866 53.050 -0.038 0.000 0.902 1089 N CB 0.464 38.939 38.487 -0.020 0.000 1.149 1089 N HN 0.095 nan 8.380 nan 0.000 0.506 1090 C N 2.646 121.894 119.300 -0.086 0.000 2.431 1090 C HA 0.405 4.865 4.460 0.000 0.000 0.321 1090 C C 1.788 176.732 174.990 -0.078 0.000 1.202 1090 C CA -0.674 58.281 59.018 -0.105 0.000 1.398 1090 C CB 0.627 28.244 27.740 -0.205 0.000 2.047 1090 C HN 0.741 nan 8.230 nan 0.000 0.465 1091 R N 2.152 122.598 120.500 -0.089 0.000 2.115 1091 R HA -0.160 4.180 4.340 0.000 0.000 0.239 1091 R C 1.666 178.050 176.300 0.140 0.000 1.133 1091 R CA 2.475 58.523 56.100 -0.087 0.000 0.935 1091 R CB -0.544 29.462 30.300 -0.491 0.000 0.853 1091 R HN 0.853 nan 8.270 nan 0.000 0.433 1092 F N 1.747 121.777 119.950 0.133 0.000 2.063 1092 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 1092 F C 2.095 177.935 175.800 0.066 0.000 1.109 1092 F CA 1.542 59.658 58.000 0.193 0.000 1.212 1092 F CB -0.199 38.698 39.000 -0.173 0.000 0.973 1092 F HN -0.071 nan 8.300 nan 0.000 0.480 1093 I N 0.513 120.980 120.570 -0.172 0.000 2.361 1093 I HA -0.266 3.904 4.170 0.000 0.000 0.251 1093 I C 1.370 177.370 176.117 -0.194 0.000 1.133 1093 I CA 1.252 62.389 61.300 -0.272 0.000 1.413 1093 I CB -1.391 36.449 38.000 -0.267 0.000 1.073 1093 I HN 0.287 nan 8.210 nan 0.000 0.424 1094 N N 0.825 119.460 118.700 -0.109 0.000 2.314 1094 N HA 0.085 4.825 4.740 0.000 0.000 0.200 1094 N C 1.384 176.874 175.510 -0.032 0.000 1.135 1094 N CA 0.819 53.834 53.050 -0.059 0.000 0.835 1094 N CB 0.737 39.209 38.487 -0.024 0.000 0.989 1094 N HN 0.464 nan 8.380 nan 0.000 0.478 1095 G N 1.174 109.943 108.800 -0.051 0.000 2.162 1095 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 1095 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 1095 G C 0.671 175.613 174.900 0.069 0.000 0.976 1095 G CA 0.211 45.307 45.100 -0.007 0.000 0.655 1095 G HN 0.423 nan 8.290 nan 0.000 0.533 1096 F N 0.594 120.469 119.950 -0.124 0.000 2.304 1096 F HA 0.044 4.571 4.527 0.000 0.000 0.301 1096 F C 1.289 176.863 175.800 -0.376 0.000 1.052 1096 F CA 1.494 59.318 58.000 -0.294 0.000 1.389 1096 F CB -0.097 38.632 39.000 -0.452 0.000 1.081 1096 F HN 0.399 nan 8.300 nan 0.000 0.538 1097 Y N -1.696 118.761 120.300 0.262 0.000 2.833 1097 Y HA 0.511 5.061 4.550 0.000 0.000 0.323 1097 Y C 0.486 176.441 175.900 0.091 0.000 1.220 1097 Y CA -1.612 56.615 58.100 0.212 0.000 1.174 1097 Y CB -0.266 38.405 38.460 0.351 0.000 1.404 1097 Y HN -0.289 nan 8.280 nan 0.000 0.607 1098 L N 0.695 122.096 121.223 0.297 0.000 3.887 1098 L HA -0.270 4.070 4.340 0.000 0.000 0.546 1098 L C -0.720 176.197 176.870 0.077 0.000 1.196 1098 L CA 0.400 55.334 54.840 0.156 0.000 0.777 1098 L CB -1.713 40.429 42.059 0.139 0.000 1.346 1098 L HN 0.615 nan 8.230 nan 0.000 0.810 1099 E N 0.000 120.230 120.200 0.050 0.000 2.725 1099 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1099 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1099 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 1099 E HN 0.000 nan 8.360 nan 0.000 0.440