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 1r5p_1_B DATA FIRST_RESID 1006 DATA SEQUENCE KTYVLKLYVA GNTPNSVRAL KTLKNILEQE FQGIYALKVI DVLKNPQLAE DATA SEQUENCE EDKILATPTL SKILPPPVRK IIGDLSDRER VLIGLDLLYE ELT 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 1006 K HA 0.000 nan 4.320 nan 0.000 0.191 1006 K C 0.000 176.343 176.600 -0.429 0.000 0.988 1006 K CA 0.000 56.027 56.287 -0.434 0.000 0.838 1006 K CB 0.000 32.202 32.500 -0.497 0.000 1.064 1007 T N 2.261 116.543 114.554 -0.453 0.000 2.903 1007 T HA 0.455 4.805 4.350 0.000 0.000 0.299 1007 T C -1.052 173.547 174.700 -0.168 0.000 1.093 1007 T CA -0.607 61.361 62.100 -0.221 0.000 1.002 1007 T CB 0.682 69.507 68.868 -0.072 0.000 1.127 1007 T HN 0.263 nan 8.240 nan 0.000 0.488 1008 Y N 0.807 121.183 120.300 0.127 0.000 2.336 1008 Y HA 0.460 5.010 4.550 0.000 0.000 0.335 1008 Y C 0.201 176.212 175.900 0.185 0.000 1.046 1008 Y CA -0.610 57.620 58.100 0.216 0.000 1.198 1008 Y CB 0.859 39.427 38.460 0.180 0.000 1.182 1008 Y HN 0.256 nan 8.280 nan 0.000 0.502 1009 V N 6.058 126.157 119.914 0.308 0.000 2.328 1009 V HA 0.170 4.290 4.120 0.000 0.000 0.278 1009 V C -0.558 175.659 176.094 0.206 0.000 1.021 1009 V CA -0.770 61.652 62.300 0.203 0.000 0.838 1009 V CB 1.104 32.997 31.823 0.116 0.000 0.999 1009 V HN 0.465 nan 8.190 nan 0.000 0.447 1010 L N 6.877 128.205 121.223 0.175 0.000 2.260 1010 L HA 0.488 4.828 4.340 0.000 0.000 0.289 1010 L C -0.030 176.861 176.870 0.036 0.000 1.057 1010 L CA 0.171 55.066 54.840 0.092 0.000 0.811 1010 L CB 0.472 42.534 42.059 0.005 0.000 1.184 1010 L HN 0.543 nan 8.230 nan 0.000 0.429 1011 K N 5.655 126.078 120.400 0.040 0.000 2.274 1011 K HA 0.589 4.909 4.320 0.000 0.000 0.262 1011 K C -1.348 175.234 176.600 -0.030 0.000 0.961 1011 K CA -0.705 55.558 56.287 -0.040 0.000 0.833 1011 K CB 1.755 34.240 32.500 -0.025 0.000 1.102 1011 K HN 0.349 nan 8.250 nan 0.000 0.436 1012 L N 3.614 124.761 121.223 -0.127 0.000 2.313 1012 L HA 0.364 4.704 4.340 0.000 0.000 0.283 1012 L C -1.138 175.642 176.870 -0.149 0.000 1.013 1012 L CA -0.447 54.363 54.840 -0.049 0.000 0.816 1012 L CB 0.606 42.639 42.059 -0.043 0.000 1.236 1012 L HN 0.468 nan 8.230 nan 0.000 0.419 1013 Y N 3.247 123.546 120.300 -0.003 0.000 2.342 1013 Y HA 0.594 5.144 4.550 0.000 0.000 0.338 1013 Y C 0.250 176.148 175.900 -0.003 0.000 0.965 1013 Y CA -0.937 57.163 58.100 -0.001 0.000 1.159 1013 Y CB 1.574 40.035 38.460 0.001 0.000 1.157 1013 Y HN 0.368 nan 8.280 nan 0.000 0.486 1014 V N -0.019 119.952 119.914 0.096 0.000 2.815 1014 V HA 0.958 5.078 4.120 0.000 0.000 0.314 1014 V C -0.205 175.922 176.094 0.055 0.000 1.064 1014 V CA -1.326 61.010 62.300 0.059 0.000 0.952 1014 V CB 1.812 33.647 31.823 0.020 0.000 1.020 1014 V HN 0.786 nan 8.190 nan 0.000 0.439 1015 A N 2.801 125.645 122.820 0.040 0.000 3.000 1015 A HA 0.833 5.153 4.320 0.000 0.000 0.315 1015 A C 0.966 178.562 177.584 0.020 0.000 1.434 1015 A CA 0.299 52.355 52.037 0.032 0.000 1.108 1015 A CB -0.946 18.070 19.000 0.026 0.000 1.171 1015 A HN 2.792 nan 8.150 nan 0.000 0.524 1016 G N 1.688 110.498 108.800 0.018 0.000 2.782 1016 G HA2 -0.161 3.799 3.960 0.000 0.000 0.228 1016 G HA3 -0.161 3.799 3.960 0.000 0.000 0.228 1016 G C -0.676 174.229 174.900 0.007 0.000 1.372 1016 G CA -0.185 44.921 45.100 0.011 0.000 0.862 1016 G HN 1.015 nan 8.290 nan 0.000 0.547 1017 N N -0.576 118.127 118.700 0.004 0.000 2.229 1017 N HA 0.771 5.511 4.740 0.000 0.000 0.298 1017 N C -0.015 175.496 175.510 0.002 0.000 1.114 1017 N CA -0.178 52.872 53.050 0.001 0.000 0.776 1017 N CB 2.315 40.801 38.487 -0.001 0.000 1.501 1017 N HN 1.030 nan 8.380 nan 0.000 0.474 1018 T N -2.785 111.770 114.554 0.001 0.000 2.910 1018 T HA 0.502 4.852 4.350 0.000 0.000 0.287 1018 T C -2.225 172.475 174.700 -0.000 0.000 1.050 1018 T CA -2.019 60.081 62.100 0.001 0.000 1.011 1018 T CB 2.055 70.923 68.868 0.001 0.000 1.195 1018 T HN 0.057 nan 8.240 nan 0.000 0.540 1019 P HA -0.018 nan 4.420 nan 0.000 0.216 1019 P C 1.289 178.589 177.300 -0.001 0.000 1.153 1019 P CA 0.855 63.955 63.100 -0.000 0.000 0.848 1019 P CB 0.020 31.720 31.700 0.000 0.000 0.787 1020 N N -0.996 117.704 118.700 -0.001 0.000 2.270 1020 N HA -0.103 4.637 4.740 0.000 0.000 0.181 1020 N C 1.812 177.321 175.510 -0.002 0.000 1.016 1020 N CA 1.617 54.666 53.050 -0.001 0.000 0.870 1020 N CB -0.862 37.624 38.487 -0.001 0.000 0.979 1020 N HN 0.197 nan 8.380 nan 0.000 0.431 1021 S N 0.103 115.802 115.700 -0.002 0.000 2.383 1021 S HA -0.039 4.431 4.470 0.000 0.000 0.227 1021 S C 2.102 176.699 174.600 -0.005 0.000 1.026 1021 S CA 0.843 59.041 58.200 -0.003 0.000 0.981 1021 S CB -0.604 62.595 63.200 -0.002 0.000 0.818 1021 S HN 0.010 nan 8.310 nan 0.000 0.472 1022 V N 2.438 122.350 119.914 -0.004 0.000 2.427 1022 V HA -0.112 4.008 4.120 0.000 0.000 0.248 1022 V C 2.982 179.074 176.094 -0.003 0.000 1.051 1022 V CA 1.971 64.269 62.300 -0.004 0.000 1.048 1022 V CB -0.773 31.049 31.823 -0.003 0.000 0.666 1022 V HN 0.491 nan 8.190 nan 0.000 0.456 1023 R N 0.192 120.690 120.500 -0.002 0.000 2.073 1023 R HA -0.112 4.228 4.340 0.000 0.000 0.234 1023 R C 2.488 178.787 176.300 -0.002 0.000 1.134 1023 R CA 1.504 57.603 56.100 -0.001 0.000 0.952 1023 R CB -0.709 29.591 30.300 -0.001 0.000 0.850 1023 R HN 0.518 nan 8.270 nan 0.000 0.433 1024 A N 1.550 124.367 122.820 -0.004 0.000 1.908 1024 A HA -0.154 4.166 4.320 0.000 0.000 0.218 1024 A C 2.257 179.836 177.584 -0.008 0.000 1.181 1024 A CA 1.271 53.305 52.037 -0.006 0.000 0.627 1024 A CB -0.635 18.360 19.000 -0.008 0.000 0.818 1024 A HN 0.182 nan 8.150 nan 0.000 0.445 1025 L N -0.817 120.400 121.223 -0.009 0.000 2.046 1025 L HA -0.227 4.113 4.340 0.000 0.000 0.208 1025 L C 2.629 179.496 176.870 -0.006 0.000 1.077 1025 L CA 1.806 56.639 54.840 -0.012 0.000 0.747 1025 L CB -0.438 41.613 42.059 -0.014 0.000 0.896 1025 L HN 0.383 nan 8.230 nan 0.000 0.432 1026 K N -0.628 119.770 120.400 -0.002 0.000 2.063 1026 K HA -0.156 4.164 4.320 0.000 0.000 0.208 1026 K C 2.058 178.662 176.600 0.006 0.000 1.048 1026 K CA 1.914 58.202 56.287 0.002 0.000 0.928 1026 K CB -0.347 32.155 32.500 0.003 0.000 0.713 1026 K HN 0.298 nan 8.250 nan 0.000 0.442 1027 T N 2.032 116.589 114.554 0.005 0.000 2.746 1027 T HA -0.145 4.205 4.350 0.000 0.000 0.267 1027 T C 1.745 176.452 174.700 0.012 0.000 1.039 1027 T CA 1.098 63.204 62.100 0.009 0.000 1.142 1027 T CB -0.236 68.635 68.868 0.005 0.000 0.866 1027 T HN 0.093 nan 8.240 nan 0.000 0.444 1028 L N 1.359 122.582 121.223 0.001 0.000 2.012 1028 L HA -0.034 4.306 4.340 0.000 0.000 0.210 1028 L C 2.269 179.145 176.870 0.011 0.000 1.073 1028 L CA 1.894 56.731 54.840 -0.006 0.000 0.748 1028 L CB -0.647 41.396 42.059 -0.027 0.000 0.891 1028 L HN -0.015 nan 8.230 nan 0.000 0.431 1029 K N 0.247 120.655 120.400 0.012 0.000 1.991 1029 K HA -0.188 4.132 4.320 0.000 0.000 0.212 1029 K C 1.966 178.592 176.600 0.045 0.000 1.049 1029 K CA 1.962 58.265 56.287 0.026 0.000 0.932 1029 K CB -0.625 31.886 32.500 0.018 0.000 0.717 1029 K HN 0.419 nan 8.250 nan 0.000 0.441 1030 N N 0.591 119.313 118.700 0.036 0.000 2.104 1030 N HA -0.159 4.581 4.740 0.000 0.000 0.190 1030 N C 1.952 177.499 175.510 0.061 0.000 1.024 1030 N CA 1.659 54.733 53.050 0.041 0.000 0.853 1030 N CB -0.287 38.216 38.487 0.028 0.000 1.008 1030 N HN 0.255 nan 8.380 nan 0.000 0.424 1031 I N 1.229 121.842 120.570 0.071 0.000 2.118 1031 I HA -0.285 3.885 4.170 0.000 0.000 0.241 1031 I C 2.120 178.361 176.117 0.206 0.000 1.070 1031 I CA 1.071 62.440 61.300 0.115 0.000 1.327 1031 I CB -0.346 37.721 38.000 0.112 0.000 1.034 1031 I HN 0.071 nan 8.210 nan 0.000 0.405 1032 L N 0.140 121.482 121.223 0.197 0.000 2.079 1032 L HA -0.234 4.106 4.340 0.000 0.000 0.210 1032 L C 2.470 179.486 176.870 0.243 0.000 1.081 1032 L CA 1.509 56.523 54.840 0.290 0.000 0.752 1032 L CB -0.632 41.529 42.059 0.171 0.000 0.896 1032 L HN 0.282 nan 8.230 nan 0.000 0.433 1033 E N -0.421 119.863 120.200 0.141 0.000 2.072 1033 E HA -0.213 4.137 4.350 0.000 0.000 0.190 1033 E C 2.274 178.914 176.600 0.066 0.000 0.982 1033 E CA 1.075 57.533 56.400 0.097 0.000 0.803 1033 E CB 0.026 29.764 29.700 0.063 0.000 0.755 1033 E HN 0.581 nan 8.360 nan 0.000 0.453 1034 Q N 0.168 119.998 119.800 0.049 0.000 2.033 1034 Q HA -0.082 4.258 4.340 0.000 0.000 0.196 1034 Q C 1.895 177.860 176.000 -0.059 0.000 0.970 1034 Q CA 0.807 56.611 55.803 0.002 0.000 0.828 1034 Q CB 0.174 28.913 28.738 0.001 0.000 0.895 1034 Q HN 0.108 nan 8.270 nan 0.000 0.440 1035 E N -0.258 119.880 120.200 -0.103 0.000 2.318 1035 E HA 0.008 4.358 4.350 0.000 0.000 0.193 1035 E C 0.308 176.431 176.600 -0.794 0.000 0.998 1035 E CA 0.627 56.774 56.400 -0.421 0.000 0.859 1035 E CB 0.396 29.792 29.700 -0.507 0.000 0.812 1035 E HN 0.301 nan 8.360 nan 0.000 0.492 1036 F N 0.957 120.967 119.950 0.100 0.000 2.790 1036 F HA 0.188 4.716 4.527 0.000 0.000 0.371 1036 F C 0.568 176.437 175.800 0.115 0.000 1.293 1036 F CA -0.719 57.366 58.000 0.141 0.000 1.205 1036 F CB 0.374 39.555 39.000 0.301 0.000 1.047 1036 F HN -0.211 nan 8.300 nan 0.000 0.510 1037 Q N 1.212 121.089 119.800 0.129 0.000 2.320 1037 Q HA 0.233 4.573 4.340 0.000 0.000 0.311 1037 Q C 1.371 177.434 176.000 0.104 0.000 1.083 1037 Q CA 1.533 57.400 55.803 0.106 0.000 1.001 1037 Q CB 0.366 29.133 28.738 0.049 0.000 1.074 1037 Q HN 0.792 nan 8.270 nan 0.000 0.379 1038 G N 3.827 112.691 108.800 0.107 0.000 2.179 1038 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 1038 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 1038 G C 0.459 175.404 174.900 0.075 0.000 0.977 1038 G CA 0.446 45.592 45.100 0.077 0.000 0.641 1038 G HN 0.708 nan 8.290 nan 0.000 0.533 1039 I N -1.535 119.099 120.570 0.107 0.000 3.339 1039 I HA 0.320 4.490 4.170 0.000 0.000 0.285 1039 I C 0.506 176.533 176.117 -0.150 0.000 1.201 1039 I CA 0.227 61.517 61.300 -0.017 0.000 1.434 1039 I CB 0.280 38.270 38.000 -0.017 0.000 1.152 1039 I HN 0.156 nan 8.210 nan 0.000 0.443 1040 Y N 0.655 121.065 120.300 0.183 0.000 2.391 1040 Y HA 0.700 5.250 4.550 0.000 0.000 0.341 1040 Y C -0.004 175.958 175.900 0.103 0.000 0.965 1040 Y CA -1.140 57.046 58.100 0.144 0.000 1.067 1040 Y CB 1.526 40.022 38.460 0.060 0.000 1.199 1040 Y HN -0.136 nan 8.280 nan 0.000 0.450 1041 A N 3.277 126.246 122.820 0.249 0.000 2.312 1041 A HA 0.738 5.058 4.320 0.000 0.000 0.326 1041 A C -1.605 176.056 177.584 0.127 0.000 1.172 1041 A CA -0.601 51.523 52.037 0.146 0.000 0.821 1041 A CB 1.015 20.071 19.000 0.094 0.000 1.166 1041 A HN 0.676 nan 8.150 nan 0.000 0.493 1042 L N 1.434 122.702 121.223 0.076 0.000 2.317 1042 L HA 0.724 5.064 4.340 0.000 0.000 0.281 1042 L C -0.228 176.645 176.870 0.005 0.000 1.024 1042 L CA -0.182 54.678 54.840 0.034 0.000 0.810 1042 L CB 1.430 43.499 42.059 0.017 0.000 1.240 1042 L HN 0.700 nan 8.230 nan 0.000 0.427 1043 K N 3.996 124.380 120.400 -0.026 0.000 2.507 1043 K HA 0.644 4.964 4.320 0.000 0.000 0.251 1043 K C -2.044 174.484 176.600 -0.120 0.000 0.943 1043 K CA -0.648 55.601 56.287 -0.063 0.000 0.794 1043 K CB 1.882 34.343 32.500 -0.065 0.000 1.188 1043 K HN 0.488 nan 8.250 nan 0.000 0.428 1044 V N 5.741 125.585 119.914 -0.117 0.000 2.417 1044 V HA 0.453 4.573 4.120 0.000 0.000 0.291 1044 V C -0.522 175.465 176.094 -0.178 0.000 1.024 1044 V CA -0.820 61.394 62.300 -0.143 0.000 0.861 1044 V CB 1.289 33.063 31.823 -0.081 0.000 0.985 1044 V HN 0.632 nan 8.190 nan 0.000 0.436 1045 I N 4.046 124.445 120.570 -0.285 0.000 2.362 1045 I HA 0.385 4.555 4.170 0.000 0.000 0.289 1045 I C -0.276 175.779 176.117 -0.104 0.000 0.994 1045 I CA -0.116 61.037 61.300 -0.245 0.000 1.158 1045 I CB 1.611 39.331 38.000 -0.467 0.000 1.315 1045 I HN 0.486 nan 8.210 nan 0.000 0.451 1046 D N 5.391 125.768 120.400 -0.038 0.000 2.359 1046 D HA 0.155 4.795 4.640 0.000 0.000 0.230 1046 D C 1.119 177.439 176.300 0.034 0.000 1.118 1046 D CA -0.399 53.603 54.000 0.004 0.000 0.844 1046 D CB 1.663 42.462 40.800 -0.002 0.000 1.059 1046 D HN 0.364 nan 8.370 nan 0.000 0.493 1047 V N 2.922 122.877 119.914 0.068 0.000 2.867 1047 V HA -0.138 3.982 4.120 0.000 0.000 0.260 1047 V C 1.918 178.039 176.094 0.044 0.000 1.099 1047 V CA 1.033 63.378 62.300 0.075 0.000 1.122 1047 V CB -0.768 31.108 31.823 0.089 0.000 0.708 1047 V HN 0.571 nan 8.190 nan 0.000 0.490 1048 L N -0.690 120.552 121.223 0.032 0.000 2.291 1048 L HA 0.010 4.350 4.340 0.000 0.000 0.214 1048 L C 2.655 179.536 176.870 0.017 0.000 1.120 1048 L CA 1.485 56.338 54.840 0.021 0.000 0.799 1048 L CB -0.462 41.607 42.059 0.016 0.000 0.925 1048 L HN 0.352 nan 8.230 nan 0.000 0.446 1049 K N -0.055 120.355 120.400 0.017 0.000 2.313 1049 K HA 0.101 4.421 4.320 0.000 0.000 0.197 1049 K C -0.053 176.557 176.600 0.017 0.000 1.061 1049 K CA 0.343 56.638 56.287 0.013 0.000 0.980 1049 K CB 0.444 32.948 32.500 0.006 0.000 0.888 1049 K HN 0.231 nan 8.250 nan 0.000 0.502 1050 N N 1.083 119.798 118.700 0.025 0.000 2.752 1050 N HA 0.084 4.824 4.740 0.000 0.000 0.260 1050 N C -2.305 173.236 175.510 0.053 0.000 1.562 1050 N CA -0.920 52.149 53.050 0.032 0.000 0.788 1050 N CB 1.530 40.033 38.487 0.028 0.000 1.192 1050 N HN -0.067 nan 8.380 nan 0.000 0.503 1051 P HA -0.163 nan 4.420 nan 0.000 0.216 1051 P C -0.124 177.205 177.300 0.048 0.000 1.153 1051 P CA 1.161 64.289 63.100 0.047 0.000 0.848 1051 P CB 0.390 32.108 31.700 0.030 0.000 0.787 1052 Q N 0.303 120.127 119.800 0.040 0.000 2.293 1052 Q HA 0.259 4.599 4.340 0.000 0.000 0.263 1052 Q C 0.022 176.051 176.000 0.048 0.000 1.002 1052 Q CA 0.105 55.929 55.803 0.034 0.000 0.910 1052 Q CB -0.029 28.724 28.738 0.025 0.000 1.185 1052 Q HN 0.222 nan 8.270 nan 0.000 0.401 1053 L N 1.979 123.226 121.223 0.040 0.000 2.426 1053 L HA 0.302 4.642 4.340 0.000 0.000 0.271 1053 L C 0.473 177.368 176.870 0.042 0.000 1.169 1053 L CA -0.534 54.337 54.840 0.051 0.000 0.836 1053 L CB 0.570 42.632 42.059 0.006 0.000 1.112 1053 L HN 0.658 nan 8.230 nan 0.000 0.465 1054 A N 2.320 125.173 122.820 0.056 0.000 2.332 1054 A HA 0.104 4.424 4.320 0.000 0.000 0.258 1054 A C 1.215 178.817 177.584 0.031 0.000 1.087 1054 A CA -0.274 51.787 52.037 0.040 0.000 0.802 1054 A CB 0.396 19.423 19.000 0.045 0.000 1.042 1054 A HN 0.942 nan 8.150 nan 0.000 0.489 1055 E N 0.199 120.413 120.200 0.022 0.000 2.169 1055 E HA -0.266 4.084 4.350 0.000 0.000 0.202 1055 E C 1.226 177.836 176.600 0.018 0.000 1.016 1055 E CA 1.944 58.354 56.400 0.016 0.000 0.817 1055 E CB 0.099 29.807 29.700 0.013 0.000 0.736 1055 E HN 0.730 nan 8.360 nan 0.000 0.462 1056 E N 0.678 120.893 120.200 0.025 0.000 2.476 1056 E HA 0.046 4.396 4.350 0.000 0.000 0.196 1056 E C -0.592 176.031 176.600 0.039 0.000 1.029 1056 E CA -0.049 56.367 56.400 0.027 0.000 0.896 1056 E CB 0.070 29.786 29.700 0.026 0.000 1.012 1056 E HN 0.128 nan 8.360 nan 0.000 0.475 1057 D N 1.922 122.349 120.400 0.045 0.000 2.294 1057 D HA 0.362 5.002 4.640 0.000 0.000 0.250 1057 D C 0.144 176.448 176.300 0.007 0.000 1.058 1057 D CA -0.103 53.937 54.000 0.067 0.000 0.950 1057 D CB 1.428 42.302 40.800 0.123 0.000 1.158 1057 D HN 0.173 nan 8.370 nan 0.000 0.453 1058 K N -0.542 119.842 120.400 -0.027 0.000 2.568 1058 K HA 0.599 4.919 4.320 0.000 0.000 0.273 1058 K C -1.506 174.942 176.600 -0.253 0.000 0.951 1058 K CA -0.794 55.425 56.287 -0.113 0.000 0.854 1058 K CB 1.256 33.726 32.500 -0.050 0.000 1.424 1058 K HN 0.280 nan 8.250 nan 0.000 0.427 1059 I N 3.419 123.791 120.570 -0.331 0.000 2.389 1059 I HA 0.338 4.508 4.170 0.000 0.000 0.288 1059 I C -0.556 175.455 176.117 -0.177 0.000 0.999 1059 I CA -0.968 60.083 61.300 -0.415 0.000 1.129 1059 I CB 1.316 38.961 38.000 -0.591 0.000 1.288 1059 I HN 0.402 nan 8.210 nan 0.000 0.444 1060 L N 4.562 125.730 121.223 -0.091 0.000 2.332 1060 L HA 0.718 5.058 4.340 0.000 0.000 0.269 1060 L C 0.586 177.440 176.870 -0.027 0.000 1.016 1060 L CA -0.975 53.838 54.840 -0.044 0.000 0.809 1060 L CB 1.527 43.577 42.059 -0.015 0.000 1.280 1060 L HN 0.619 nan 8.230 nan 0.000 0.447 1061 A N 0.261 123.069 122.820 -0.021 0.000 2.488 1061 A HA 0.209 4.529 4.320 0.000 0.000 0.249 1061 A C 1.126 178.706 177.584 -0.007 0.000 1.083 1061 A CA -0.107 51.921 52.037 -0.014 0.000 0.768 1061 A CB 0.245 19.236 19.000 -0.015 0.000 1.017 1061 A HN 0.868 nan 8.150 nan 0.000 0.496 1062 T N 4.016 118.569 114.554 -0.003 0.000 2.699 1062 T HA -0.107 4.244 4.350 0.000 0.000 0.268 1062 T C -0.596 174.096 174.700 -0.013 0.000 1.036 1062 T CA 2.346 64.444 62.100 -0.004 0.000 1.147 1062 T CB -1.063 67.803 68.868 -0.003 0.000 0.862 1062 T HN 0.616 nan 8.240 nan 0.000 0.446 1063 P HA -0.103 nan 4.420 nan 0.000 0.214 1063 P C 1.704 178.993 177.300 -0.018 0.000 1.163 1063 P CA 1.418 64.508 63.100 -0.016 0.000 0.889 1063 P CB -0.306 31.386 31.700 -0.013 0.000 0.790 1064 T N -0.476 114.070 114.554 -0.015 0.000 2.674 1064 T HA -0.131 4.219 4.350 0.000 0.000 0.265 1064 T C 1.729 176.418 174.700 -0.017 0.000 1.039 1064 T CA 1.242 63.333 62.100 -0.014 0.000 1.150 1064 T CB -0.970 67.892 68.868 -0.010 0.000 0.864 1064 T HN -0.047 nan 8.240 nan 0.000 0.427 1065 L N 1.557 122.771 121.223 -0.014 0.000 2.156 1065 L HA 0.010 4.350 4.340 0.000 0.000 0.208 1065 L C 2.709 179.555 176.870 -0.040 0.000 1.095 1065 L CA 1.297 56.126 54.840 -0.017 0.000 0.770 1065 L CB -0.677 41.382 42.059 -0.000 0.000 0.914 1065 L HN 0.346 nan 8.230 nan 0.000 0.439 1066 S N -0.370 115.304 115.700 -0.043 0.000 2.515 1066 S HA -0.188 4.282 4.470 0.000 0.000 0.231 1066 S C 1.847 176.405 174.600 -0.070 0.000 0.987 1066 S CA 0.742 58.902 58.200 -0.066 0.000 0.936 1066 S CB -0.575 62.591 63.200 -0.058 0.000 0.766 1066 S HN 0.604 nan 8.310 nan 0.000 0.528 1067 K N 2.266 122.635 120.400 -0.052 0.000 2.211 1067 K HA -0.080 4.240 4.320 0.000 0.000 0.204 1067 K C 1.944 178.508 176.600 -0.060 0.000 1.047 1067 K CA 1.669 57.927 56.287 -0.048 0.000 0.935 1067 K CB -0.839 31.640 32.500 -0.034 0.000 0.728 1067 K HN 0.732 nan 8.250 nan 0.000 0.452 1068 I N -1.293 119.232 120.570 -0.076 0.000 3.875 1068 I HA 0.231 4.401 4.170 0.000 0.000 0.329 1068 I C 0.120 176.160 176.117 -0.128 0.000 1.295 1068 I CA -0.690 60.555 61.300 -0.092 0.000 1.129 1068 I CB 0.093 38.033 38.000 -0.099 0.000 1.008 1068 I HN -0.071 nan 8.210 nan 0.000 0.413 1069 L N 1.790 122.922 121.223 -0.152 0.000 2.456 1069 L HA 0.463 4.803 4.340 0.000 0.000 0.257 1069 L C -2.077 174.666 176.870 -0.212 0.000 1.162 1069 L CA -1.826 52.870 54.840 -0.240 0.000 0.808 1069 L CB -0.013 41.882 42.059 -0.273 0.000 1.136 1069 L HN -0.084 nan 8.230 nan 0.000 0.466 1070 P HA 0.118 nan 4.420 nan 0.000 0.272 1070 P C -2.152 175.086 177.300 -0.102 0.000 1.223 1070 P CA -1.129 61.861 63.100 -0.183 0.000 0.784 1070 P CB 0.193 31.686 31.700 -0.345 0.000 0.923 1071 P HA -0.178 nan 4.420 nan 0.000 0.215 1071 P C -1.023 176.272 177.300 -0.008 0.000 1.163 1071 P CA 2.785 65.880 63.100 -0.008 0.000 0.894 1071 P CB -1.723 29.990 31.700 0.022 0.000 0.791 1072 P HA -0.067 nan 4.420 nan 0.000 0.221 1072 P C 1.508 178.798 177.300 -0.016 0.000 1.150 1072 P CA 1.191 64.307 63.100 0.026 0.000 0.800 1072 P CB -0.323 31.425 31.700 0.081 0.000 0.787 1073 V N 0.872 120.742 119.914 -0.073 0.000 2.407 1073 V HA -0.115 4.005 4.120 0.000 0.000 0.245 1073 V C 2.850 178.872 176.094 -0.120 0.000 1.041 1073 V CA 1.454 63.669 62.300 -0.143 0.000 1.040 1073 V CB -0.958 30.673 31.823 -0.319 0.000 0.671 1073 V HN 0.039 nan 8.190 nan 0.000 0.455 1074 R N 0.711 121.144 120.500 -0.112 0.000 2.105 1074 R HA -0.238 4.102 4.340 0.000 0.000 0.239 1074 R C 2.345 178.612 176.300 -0.054 0.000 1.135 1074 R CA 1.842 57.892 56.100 -0.083 0.000 0.967 1074 R CB -0.379 29.879 30.300 -0.070 0.000 0.861 1074 R HN 0.534 nan 8.270 nan 0.000 0.442 1075 K N 1.329 121.705 120.400 -0.040 0.000 2.057 1075 K HA -0.069 4.251 4.320 0.000 0.000 0.206 1075 K C 1.768 178.353 176.600 -0.025 0.000 1.050 1075 K CA 1.406 57.678 56.287 -0.025 0.000 0.935 1075 K CB -0.258 32.234 32.500 -0.014 0.000 0.715 1075 K HN 0.116 nan 8.250 nan 0.000 0.439 1076 I N 0.512 121.064 120.570 -0.030 0.000 2.315 1076 I HA -0.165 4.005 4.170 0.000 0.000 0.248 1076 I C 2.207 178.306 176.117 -0.030 0.000 1.117 1076 I CA 0.973 62.257 61.300 -0.026 0.000 1.404 1076 I CB -0.143 37.840 38.000 -0.027 0.000 1.071 1076 I HN 0.155 nan 8.210 nan 0.000 0.419 1077 I N 0.664 121.209 120.570 -0.043 0.000 2.286 1077 I HA -0.219 3.951 4.170 0.000 0.000 0.248 1077 I C 2.625 178.727 176.117 -0.026 0.000 1.115 1077 I CA 1.525 62.801 61.300 -0.039 0.000 1.392 1077 I CB -0.752 37.214 38.000 -0.056 0.000 1.065 1077 I HN 0.264 nan 8.210 nan 0.000 0.418 1078 G N 0.450 109.234 108.800 -0.026 0.000 2.418 1078 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 1078 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 1078 G C 1.239 176.131 174.900 -0.013 0.000 1.158 1078 G CA 0.923 46.012 45.100 -0.019 0.000 0.771 1078 G HN 0.288 nan 8.290 nan 0.000 0.545 1079 D N 0.483 120.875 120.400 -0.013 0.000 2.117 1079 D HA -0.047 4.593 4.640 0.000 0.000 0.198 1079 D C 2.639 178.934 176.300 -0.008 0.000 0.982 1079 D CA 0.415 54.410 54.000 -0.009 0.000 0.828 1079 D CB -0.306 40.488 40.800 -0.009 0.000 0.967 1079 D HN 0.290 nan 8.370 nan 0.000 0.464 1080 L N 0.217 121.434 121.223 -0.009 0.000 2.083 1080 L HA -0.151 4.189 4.340 0.000 0.000 0.209 1080 L C 2.491 179.359 176.870 -0.002 0.000 1.083 1080 L CA 0.896 55.733 54.840 -0.006 0.000 0.752 1080 L CB -0.290 41.764 42.059 -0.008 0.000 0.899 1080 L HN 0.009 nan 8.230 nan 0.000 0.433 1081 S N -0.467 115.231 115.700 -0.004 0.000 2.327 1081 S HA -0.135 4.335 4.470 0.000 0.000 0.213 1081 S C 1.594 176.193 174.600 -0.002 0.000 1.032 1081 S CA 1.177 59.376 58.200 -0.002 0.000 0.960 1081 S CB -0.060 63.137 63.200 -0.004 0.000 0.900 1081 S HN 0.372 nan 8.310 nan 0.000 0.469 1082 D N 0.474 120.871 120.400 -0.005 0.000 2.234 1082 D HA 0.079 4.719 4.640 0.000 0.000 0.205 1082 D C 2.163 178.462 176.300 -0.003 0.000 0.962 1082 D CA 0.618 54.616 54.000 -0.004 0.000 0.855 1082 D CB -0.005 40.792 40.800 -0.006 0.000 0.951 1082 D HN 0.417 nan 8.370 nan 0.000 0.500 1083 R N 0.298 120.796 120.500 -0.003 0.000 2.056 1083 R HA 0.090 4.431 4.340 0.000 0.000 0.215 1083 R C 1.891 178.190 176.300 -0.001 0.000 1.205 1083 R CA 0.196 56.295 56.100 -0.003 0.000 1.020 1083 R CB 0.010 30.308 30.300 -0.003 0.000 0.911 1083 R HN -0.065 nan 8.270 nan 0.000 0.451 1084 E N 1.213 121.412 120.200 -0.001 0.000 2.268 1084 E HA -0.056 4.295 4.350 0.000 0.000 0.195 1084 E C 0.091 176.692 176.600 0.002 0.000 0.995 1084 E CA 0.320 56.720 56.400 -0.000 0.000 0.836 1084 E CB -0.027 29.673 29.700 -0.001 0.000 0.763 1084 E HN 0.198 nan 8.360 nan 0.000 0.491 1085 R N -0.254 120.247 120.500 0.002 0.000 3.416 1085 R HA -0.158 4.182 4.340 0.000 0.000 0.263 1085 R C 1.084 177.388 176.300 0.007 0.000 1.053 1085 R CA 0.709 56.812 56.100 0.004 0.000 0.705 1085 R CB -2.548 27.753 30.300 0.003 0.000 1.124 1085 R HN 0.219 nan 8.270 nan 0.000 0.444 1086 V N -3.916 116.003 119.914 0.008 0.000 3.612 1086 V HA 0.219 4.339 4.120 0.000 0.000 0.268 1086 V C 0.738 176.845 176.094 0.021 0.000 1.365 1086 V CA 0.109 62.417 62.300 0.013 0.000 1.044 1086 V CB 0.404 32.233 31.823 0.009 0.000 0.820 1086 V HN 0.143 nan 8.190 nan 0.000 0.444 1087 L N 1.769 123.004 121.223 0.020 0.000 2.342 1087 L HA 0.482 4.822 4.340 0.000 0.000 0.285 1087 L C 0.914 177.805 176.870 0.035 0.000 1.095 1087 L CA 0.452 55.310 54.840 0.031 0.000 0.843 1087 L CB 0.441 42.512 42.059 0.020 0.000 1.201 1087 L HN 0.169 nan 8.230 nan 0.000 0.445 1088 I N 3.466 124.069 120.570 0.055 0.000 2.235 1088 I HA 0.159 4.329 4.170 0.000 0.000 0.241 1088 I C 1.303 177.440 176.117 0.033 0.000 1.085 1088 I CA 1.020 62.344 61.300 0.041 0.000 1.378 1088 I CB -0.331 37.700 38.000 0.052 0.000 1.076 1088 I HN 0.752 nan 8.210 nan 0.000 0.415 1089 G N -0.425 108.418 108.800 0.072 0.000 2.427 1089 G HA2 0.608 4.568 3.960 0.000 0.000 0.306 1089 G HA3 0.608 4.568 3.960 0.000 0.000 0.306 1089 G C -1.671 173.318 174.900 0.148 0.000 1.280 1089 G CA -0.668 44.467 45.100 0.058 0.000 0.837 1089 G HN -0.025 nan 8.290 nan 0.000 0.482 1090 L N -0.640 120.656 121.223 0.121 0.000 2.341 1090 L HA 0.802 5.142 4.340 0.000 0.000 0.254 1090 L C -1.476 175.495 176.870 0.168 0.000 1.040 1090 L CA -0.944 54.002 54.840 0.176 0.000 0.837 1090 L CB 2.663 44.769 42.059 0.079 0.000 1.425 1090 L HN 0.576 nan 8.230 nan 0.000 0.414 1091 D N 0.723 121.251 120.400 0.213 0.000 2.753 1091 D HA 0.634 5.274 4.640 0.000 0.000 0.224 1091 D C -1.971 174.418 176.300 0.148 0.000 1.213 1091 D CA -0.298 53.807 54.000 0.175 0.000 0.833 1091 D CB 2.740 43.684 40.800 0.240 0.000 1.607 1091 D HN 0.301 nan 8.370 nan 0.000 0.463 1092 L N 3.353 124.658 121.223 0.138 0.000 2.409 1092 L HA 0.602 4.942 4.340 0.000 0.000 0.272 1092 L C -1.721 175.276 176.870 0.212 0.000 0.980 1092 L CA -0.416 54.529 54.840 0.174 0.000 0.826 1092 L CB 1.327 43.475 42.059 0.147 0.000 1.268 1092 L HN 0.442 nan 8.230 nan 0.000 0.407 1093 L N 4.655 126.024 121.223 0.242 0.000 2.333 1093 L HA 0.504 4.844 4.340 0.000 0.000 0.269 1093 L C -1.402 175.623 176.870 0.259 0.000 1.010 1093 L CA -0.836 54.127 54.840 0.204 0.000 0.818 1093 L CB 1.995 44.127 42.059 0.121 0.000 1.306 1093 L HN 0.631 nan 8.230 nan 0.000 0.430 1094 Y N 2.563 122.851 120.300 -0.021 0.000 2.488 1094 Y HA 0.354 4.904 4.550 -0.000 0.000 0.330 1094 Y C -0.507 175.290 175.900 -0.171 0.000 1.013 1094 Y CA -0.386 57.560 58.100 -0.256 0.000 1.304 1094 Y CB 0.957 39.197 38.460 -0.367 0.000 1.098 1094 Y HN 0.716 nan 8.280 nan 0.000 0.498 1095 E N 3.030 122.970 120.200 -0.434 0.000 2.449 1095 E HA 0.334 4.684 4.350 0.000 0.000 0.278 1095 E C -1.509 174.894 176.600 -0.329 0.000 0.992 1095 E CA -1.226 54.975 56.400 -0.332 0.000 0.807 1095 E CB 1.563 31.178 29.700 -0.142 0.000 1.350 1095 E HN 0.478 nan 8.360 nan 0.000 0.462 1096 E N 0.835 120.896 120.200 -0.232 0.000 2.344 1096 E HA 0.266 4.616 4.350 0.000 0.000 0.270 1096 E C -0.769 175.759 176.600 -0.120 0.000 1.021 1096 E CA -0.283 56.010 56.400 -0.179 0.000 0.887 1096 E CB 0.728 30.349 29.700 -0.131 0.000 0.997 1096 E HN 0.175 nan 8.360 nan 0.000 0.429 1097 L N 2.246 123.406 121.223 -0.104 0.000 2.370 1097 L HA 0.289 4.629 4.340 0.000 0.000 0.266 1097 L C 0.499 177.340 176.870 -0.048 0.000 1.002 1097 L CA -0.498 54.303 54.840 -0.064 0.000 0.818 1097 L CB 1.921 43.948 42.059 -0.053 0.000 1.325 1097 L HN 0.633 nan 8.230 nan 0.000 0.418 1098 T N 0.000 114.534 114.554 -0.033 0.000 3.816 1098 T HA 0.000 4.350 4.350 0.000 0.000 0.228 1098 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 1098 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 1098 T HN 0.000 nan 8.240 nan 0.000 0.658