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 1m19_1_G DATA FIRST_RESID 1015 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLPKK 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 1015 K HA 0.000 nan 4.320 nan 0.000 0.191 1015 K C 0.000 176.608 176.600 0.013 0.000 0.988 1015 K CA 0.000 56.294 56.287 0.011 0.000 0.838 1015 K CB 0.000 32.506 32.500 0.010 0.000 1.064 1016 T N 0.279 114.843 114.554 0.017 0.000 4.252 1016 T HA 0.279 4.630 4.350 0.001 0.000 0.395 1016 T C -0.225 174.491 174.700 0.027 0.000 1.131 1016 T CA -0.695 61.417 62.100 0.020 0.000 1.087 1016 T CB 1.400 70.279 68.868 0.018 0.000 1.218 1016 T HN 0.228 nan 8.240 nan 0.000 0.470 1017 R N 2.040 122.560 120.500 0.034 0.000 2.117 1017 R HA -0.094 4.247 4.340 0.001 0.000 0.243 1017 R C 2.244 178.571 176.300 0.045 0.000 1.143 1017 R CA 2.099 58.225 56.100 0.044 0.000 0.968 1017 R CB -0.549 29.788 30.300 0.061 0.000 0.863 1017 R HN 0.645 nan 8.270 nan 0.000 0.444 1018 S N 0.596 116.324 115.700 0.046 0.000 2.368 1018 S HA -0.156 4.314 4.470 0.001 0.000 0.225 1018 S C 2.120 176.745 174.600 0.041 0.000 1.030 1018 S CA 1.691 59.922 58.200 0.052 0.000 0.999 1018 S CB -0.209 63.024 63.200 0.055 0.000 0.844 1018 S HN 0.527 nan 8.310 nan 0.000 0.459 1019 S N 2.568 118.287 115.700 0.032 0.000 2.383 1019 S HA -0.092 4.378 4.470 0.001 0.000 0.227 1019 S C 1.900 176.513 174.600 0.021 0.000 1.026 1019 S CA 0.448 58.663 58.200 0.025 0.000 0.981 1019 S CB -0.332 62.880 63.200 0.020 0.000 0.818 1019 S HN 0.410 nan 8.310 nan 0.000 0.472 1020 R N 1.934 122.447 120.500 0.022 0.000 2.120 1020 R HA 0.134 4.474 4.340 0.001 0.000 0.234 1020 R C 2.366 178.676 176.300 0.016 0.000 1.123 1020 R CA 1.313 57.424 56.100 0.018 0.000 0.975 1020 R CB -1.390 28.923 30.300 0.021 0.000 0.866 1020 R HN 0.613 nan 8.270 nan 0.000 0.446 1021 A N 0.341 123.172 122.820 0.020 0.000 2.132 1021 A HA 0.315 4.636 4.320 0.001 0.000 0.213 1021 A C 1.435 179.022 177.584 0.006 0.000 1.154 1021 A CA 0.788 52.832 52.037 0.012 0.000 0.753 1021 A CB -0.009 19.003 19.000 0.020 0.000 0.826 1021 A HN 0.443 nan 8.150 nan 0.000 0.469 1022 G N -1.127 107.682 108.800 0.015 0.000 2.142 1022 G HA2 -0.167 3.793 3.960 0.001 0.000 0.225 1022 G HA3 -0.167 3.793 3.960 0.001 0.000 0.225 1022 G C -0.138 174.777 174.900 0.025 0.000 1.015 1022 G CA 0.321 45.429 45.100 0.014 0.000 0.716 1022 G HN 0.457 nan 8.290 nan 0.000 0.508 1023 L N -0.887 120.361 121.223 0.042 0.000 2.319 1023 L HA 0.569 4.909 4.340 0.001 0.000 0.267 1023 L C 1.199 178.127 176.870 0.097 0.000 1.011 1023 L CA -1.292 53.592 54.840 0.074 0.000 0.818 1023 L CB 1.522 43.633 42.059 0.088 0.000 1.316 1023 L HN -0.064 nan 8.230 nan 0.000 0.432 1024 Q N 0.472 120.363 119.800 0.151 0.000 2.349 1024 Q HA 0.214 4.554 4.340 0.001 0.000 0.209 1024 Q C -0.139 175.963 176.000 0.170 0.000 0.920 1024 Q CA 0.580 56.472 55.803 0.149 0.000 0.901 1024 Q CB 0.269 29.115 28.738 0.181 0.000 1.021 1024 Q HN 0.347 nan 8.270 nan 0.000 0.519 1025 F N 3.763 123.723 119.950 0.016 0.000 2.484 1025 F HA 0.154 4.681 4.527 0.001 0.000 0.360 1025 F C -1.610 174.204 175.800 0.023 0.000 1.101 1025 F CA -2.606 55.406 58.000 0.020 0.000 1.251 1025 F CB 0.393 39.407 39.000 0.022 0.000 1.132 1025 F HN -0.089 nan 8.300 nan 0.000 0.570 1026 P HA 0.002 nan 4.420 nan 0.000 0.267 1026 P C 0.727 178.080 177.300 0.088 0.000 1.328 1026 P CA 0.298 63.421 63.100 0.038 0.000 0.990 1026 P CB 0.558 32.245 31.700 -0.022 0.000 1.168 1027 V N 4.206 124.178 119.914 0.096 0.000 2.392 1027 V HA -0.203 3.917 4.120 0.001 0.000 0.249 1027 V C 2.741 178.912 176.094 0.128 0.000 1.059 1027 V CA 2.701 65.066 62.300 0.108 0.000 1.051 1027 V CB -1.465 30.415 31.823 0.094 0.000 0.658 1027 V HN 0.564 nan 8.190 nan 0.000 0.455 1028 G N -0.502 108.361 108.800 0.104 0.000 2.404 1028 G HA2 -0.283 3.678 3.960 0.001 0.000 0.215 1028 G HA3 -0.283 3.678 3.960 0.001 0.000 0.215 1028 G C 1.707 176.669 174.900 0.104 0.000 1.174 1028 G CA 0.868 46.031 45.100 0.105 0.000 0.780 1028 G HN 0.437 nan 8.290 nan 0.000 0.537 1029 R N -0.112 120.433 120.500 0.075 0.000 2.091 1029 R HA -0.050 4.291 4.340 0.001 0.000 0.238 1029 R C 2.578 178.939 176.300 0.102 0.000 1.136 1029 R CA 1.488 57.628 56.100 0.066 0.000 0.959 1029 R CB -0.404 29.918 30.300 0.036 0.000 0.856 1029 R HN 0.242 nan 8.270 nan 0.000 0.437 1030 V N 0.579 120.564 119.914 0.119 0.000 2.407 1030 V HA -0.245 3.875 4.120 0.001 0.000 0.248 1030 V C 2.375 178.562 176.094 0.156 0.000 1.055 1030 V CA 2.003 64.379 62.300 0.126 0.000 1.049 1030 V CB -0.772 31.122 31.823 0.118 0.000 0.662 1030 V HN 0.489 nan 8.190 nan 0.000 0.455 1031 H N 0.695 119.801 119.070 0.059 0.000 2.321 1031 H HA -0.131 4.425 4.556 0.000 0.000 0.300 1031 H C 2.503 177.867 175.328 0.060 0.000 1.087 1031 H CA 2.101 58.182 56.048 0.055 0.000 1.319 1031 H CB -0.149 29.640 29.762 0.046 0.000 1.379 1031 H HN 0.197 nan 8.280 nan 0.000 0.501 1032 R N 0.549 121.176 120.500 0.211 0.000 2.081 1032 R HA -0.083 4.258 4.340 0.001 0.000 0.235 1032 R C 2.685 179.065 176.300 0.133 0.000 1.131 1032 R CA 1.106 57.274 56.100 0.114 0.000 0.960 1032 R CB -0.447 29.883 30.300 0.050 0.000 0.856 1032 R HN 0.354 nan 8.270 nan 0.000 0.436 1033 L N 0.650 121.957 121.223 0.140 0.000 2.046 1033 L HA -0.193 4.147 4.340 0.001 0.000 0.208 1033 L C 2.555 179.566 176.870 0.235 0.000 1.077 1033 L CA 1.077 56.009 54.840 0.153 0.000 0.747 1033 L CB -0.365 41.777 42.059 0.138 0.000 0.896 1033 L HN 0.219 nan 8.230 nan 0.000 0.432 1034 L N -0.761 120.601 121.223 0.231 0.000 2.056 1034 L HA -0.184 4.157 4.340 0.001 0.000 0.207 1034 L C 2.843 179.897 176.870 0.307 0.000 1.078 1034 L CA 1.244 56.255 54.840 0.286 0.000 0.749 1034 L CB -0.400 41.732 42.059 0.122 0.000 0.901 1034 L HN 0.206 nan 8.230 nan 0.000 0.433 1035 R N 0.152 120.791 120.500 0.232 0.000 2.092 1035 R HA -0.123 4.217 4.340 0.001 0.000 0.231 1035 R C 1.861 178.219 176.300 0.097 0.000 1.119 1035 R CA 1.064 57.265 56.100 0.169 0.000 0.970 1035 R CB -0.112 30.279 30.300 0.152 0.000 0.864 1035 R HN 0.290 nan 8.270 nan 0.000 0.440 1036 K N -0.241 120.209 120.400 0.082 0.000 2.444 1036 K HA 0.069 4.389 4.320 0.001 0.000 0.193 1036 K C 1.412 177.982 176.600 -0.050 0.000 1.024 1036 K CA 0.319 56.617 56.287 0.019 0.000 1.077 1036 K CB 0.751 33.265 32.500 0.024 0.000 0.833 1036 K HN 0.203 nan 8.250 nan 0.000 0.517 1037 G N 0.710 109.454 108.800 -0.094 0.000 3.042 1037 G HA2 -0.090 3.870 3.960 0.001 0.000 0.212 1037 G HA3 -0.090 3.870 3.960 0.001 0.000 0.212 1037 G C -0.161 174.270 174.900 -0.782 0.000 1.166 1037 G CA -0.310 44.506 45.100 -0.473 0.000 0.767 1037 G HN 0.362 nan 8.290 nan 0.000 0.546 1038 N N -1.599 116.866 118.700 -0.392 0.000 2.758 1038 N HA -0.216 4.525 4.740 0.001 0.000 0.248 1038 N C 0.342 175.674 175.510 -0.297 0.000 1.076 1038 N CA 0.458 53.341 53.050 -0.278 0.000 0.696 1038 N CB -1.184 37.164 38.487 -0.230 0.000 0.979 1038 N HN 0.440 nan 8.380 nan 0.000 0.550 1039 Y N -0.696 119.611 120.300 0.013 0.000 2.347 1039 Y HA 0.469 5.019 4.550 0.000 0.000 0.294 1039 Y C 1.411 177.313 175.900 0.004 0.000 1.117 1039 Y CA 1.020 59.125 58.100 0.008 0.000 1.184 1039 Y CB 0.400 38.865 38.460 0.008 0.000 1.047 1039 Y HN 0.356 nan 8.280 nan 0.000 0.546 1040 A N -0.993 121.912 122.820 0.142 0.000 2.566 1040 A HA 0.404 4.724 4.320 0.001 0.000 0.290 1040 A C 0.449 178.068 177.584 0.058 0.000 1.071 1040 A CA -0.593 51.493 52.037 0.080 0.000 0.658 1040 A CB 0.469 19.514 19.000 0.075 0.000 1.285 1040 A HN -0.051 nan 8.150 nan 0.000 0.427 1041 E N 0.336 120.559 120.200 0.039 0.000 2.110 1041 E HA -0.092 4.258 4.350 0.001 0.000 0.193 1041 E C 0.161 176.787 176.600 0.042 0.000 0.988 1041 E CA 1.083 57.503 56.400 0.032 0.000 0.804 1041 E CB 0.050 29.764 29.700 0.023 0.000 0.745 1041 E HN 0.456 nan 8.360 nan 0.000 0.458 1042 R N -0.006 120.522 120.500 0.046 0.000 2.750 1042 R HA 0.516 4.856 4.340 0.001 0.000 0.281 1042 R C -0.817 175.516 176.300 0.054 0.000 0.972 1042 R CA -0.672 55.459 56.100 0.052 0.000 0.912 1042 R CB 2.424 32.747 30.300 0.038 0.000 1.187 1042 R HN -0.186 nan 8.270 nan 0.000 0.464 1043 V N 1.454 121.408 119.914 0.067 0.000 2.378 1043 V HA 0.338 4.458 4.120 0.001 0.000 0.288 1043 V C 0.718 176.805 176.094 -0.011 0.000 1.016 1043 V CA -0.818 61.499 62.300 0.028 0.000 0.840 1043 V CB 1.560 33.411 31.823 0.046 0.000 0.994 1043 V HN 0.951 nan 8.190 nan 0.000 0.431 1044 G N 3.059 111.835 108.800 -0.039 0.000 2.559 1044 G HA2 0.351 4.312 3.960 0.001 0.000 0.235 1044 G HA3 0.351 4.312 3.960 0.001 0.000 0.235 1044 G C 1.101 175.954 174.900 -0.079 0.000 1.266 1044 G CA 0.271 45.348 45.100 -0.038 0.000 0.847 1044 G HN 1.045 nan 8.290 nan 0.000 0.583 1045 A N 1.365 124.169 122.820 -0.027 0.000 1.972 1045 A HA 0.071 4.391 4.320 0.001 0.000 0.219 1045 A C 2.524 180.085 177.584 -0.039 0.000 1.169 1045 A CA 2.149 54.175 52.037 -0.018 0.000 0.635 1045 A CB -0.572 18.451 19.000 0.039 0.000 0.810 1045 A HN 1.027 nan 8.150 nan 0.000 0.446 1046 G N -1.017 107.771 108.800 -0.020 0.000 2.511 1046 G HA2 0.184 4.144 3.960 0.001 0.000 0.217 1046 G HA3 0.184 4.144 3.960 0.001 0.000 0.217 1046 G C 1.612 176.517 174.900 0.008 0.000 1.133 1046 G CA 1.067 46.172 45.100 0.010 0.000 0.792 1046 G HN 0.701 nan 8.290 nan 0.000 0.539 1047 A N 2.185 124.973 122.820 -0.053 0.000 1.873 1047 A HA -0.064 4.257 4.320 0.001 0.000 0.218 1047 A C 0.978 178.537 177.584 -0.041 0.000 1.193 1047 A CA 2.080 54.078 52.037 -0.065 0.000 0.629 1047 A CB -1.231 17.702 19.000 -0.112 0.000 0.826 1047 A HN 0.411 nan 8.150 nan 0.000 0.447 1048 P HA -0.038 nan 4.420 nan 0.000 0.223 1048 P C 1.486 178.806 177.300 0.032 0.000 1.151 1048 P CA 1.124 64.195 63.100 -0.048 0.000 0.787 1048 P CB -0.086 31.543 31.700 -0.119 0.000 0.788 1049 V N -0.781 119.157 119.914 0.040 0.000 2.283 1049 V HA -0.225 3.896 4.120 0.001 0.000 0.243 1049 V C 2.577 178.717 176.094 0.076 0.000 1.039 1049 V CA 1.567 63.902 62.300 0.058 0.000 1.016 1049 V CB -1.461 30.391 31.823 0.047 0.000 0.650 1049 V HN -0.038 nan 8.190 nan 0.000 0.449 1050 Y N 0.198 120.482 120.300 -0.027 0.000 2.181 1050 Y HA -0.221 4.329 4.550 0.001 0.000 0.288 1050 Y C 2.221 178.102 175.900 -0.031 0.000 1.146 1050 Y CA 1.700 59.781 58.100 -0.032 0.000 1.164 1050 Y CB -0.282 38.154 38.460 -0.041 0.000 0.982 1050 Y HN 0.191 nan 8.280 nan 0.000 0.515 1051 L N 0.385 121.746 121.223 0.230 0.000 1.994 1051 L HA -0.107 4.233 4.340 0.001 0.000 0.208 1051 L C 2.473 179.393 176.870 0.082 0.000 1.071 1051 L CA 2.258 57.180 54.840 0.137 0.000 0.745 1051 L CB -1.509 40.584 42.059 0.056 0.000 0.892 1051 L HN 0.216 nan 8.230 nan 0.000 0.431 1052 A N -0.564 122.307 122.820 0.084 0.000 1.948 1052 A HA -0.179 4.141 4.320 0.001 0.000 0.220 1052 A C 2.425 180.013 177.584 0.007 0.000 1.177 1052 A CA 2.129 54.225 52.037 0.100 0.000 0.636 1052 A CB -1.183 17.902 19.000 0.142 0.000 0.815 1052 A HN 0.610 nan 8.150 nan 0.000 0.449 1053 A N -0.815 121.991 122.820 -0.023 0.000 1.897 1053 A HA 0.067 4.388 4.320 0.001 0.000 0.215 1053 A C 2.209 179.736 177.584 -0.094 0.000 1.181 1053 A CA 1.556 53.541 52.037 -0.086 0.000 0.620 1053 A CB -0.850 18.061 19.000 -0.149 0.000 0.821 1053 A HN 0.376 nan 8.150 nan 0.000 0.443 1054 V N 0.295 120.174 119.914 -0.058 0.000 2.332 1054 V HA -0.268 3.853 4.120 0.001 0.000 0.248 1054 V C 2.558 178.632 176.094 -0.032 0.000 1.055 1054 V CA 2.003 64.310 62.300 0.011 0.000 1.038 1054 V CB -0.724 31.150 31.823 0.085 0.000 0.651 1054 V HN 0.573 nan 8.190 nan 0.000 0.450 1055 L N -0.314 120.831 121.223 -0.130 0.000 2.093 1055 L HA -0.187 4.153 4.340 0.001 0.000 0.208 1055 L C 2.565 179.035 176.870 -0.666 0.000 1.085 1055 L CA 1.946 56.616 54.840 -0.284 0.000 0.755 1055 L CB -0.561 41.388 42.059 -0.183 0.000 0.904 1055 L HN 0.429 nan 8.230 nan 0.000 0.435 1056 E N -0.187 119.518 120.200 -0.826 0.000 2.047 1056 E HA -0.288 4.062 4.350 0.001 0.000 0.191 1056 E C 2.244 178.632 176.600 -0.354 0.000 0.987 1056 E CA 1.318 57.186 56.400 -0.887 0.000 0.799 1056 E CB -0.211 29.225 29.700 -0.440 0.000 0.752 1056 E HN 0.416 nan 8.360 nan 0.000 0.449 1057 Y N 1.351 121.484 120.300 -0.278 0.000 2.128 1057 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 1057 Y C 1.901 177.715 175.900 -0.142 0.000 1.154 1057 Y CA 1.839 59.838 58.100 -0.168 0.000 1.149 1057 Y CB -0.434 37.944 38.460 -0.136 0.000 0.976 1057 Y HN 0.047 nan 8.280 nan 0.000 0.505 1058 L N -0.813 120.164 121.223 -0.409 0.000 2.083 1058 L HA -0.225 4.115 4.340 0.001 0.000 0.209 1058 L C 2.339 179.011 176.870 -0.329 0.000 1.083 1058 L CA 1.790 56.374 54.840 -0.427 0.000 0.752 1058 L CB -0.907 41.044 42.059 -0.180 0.000 0.899 1058 L HN 0.219 nan 8.230 nan 0.000 0.433 1059 T N -0.148 114.239 114.554 -0.278 0.000 2.746 1059 T HA -0.156 4.194 4.350 0.001 0.000 0.267 1059 T C 2.028 176.641 174.700 -0.144 0.000 1.039 1059 T CA 1.308 63.311 62.100 -0.161 0.000 1.142 1059 T CB -0.207 68.584 68.868 -0.129 0.000 0.866 1059 T HN 0.447 nan 8.240 nan 0.000 0.444 1060 A N 1.388 124.093 122.820 -0.192 0.000 1.902 1060 A HA -0.103 4.217 4.320 0.001 0.000 0.217 1060 A C 2.217 179.697 177.584 -0.175 0.000 1.181 1060 A CA 1.855 53.810 52.037 -0.137 0.000 0.623 1060 A CB -0.609 18.330 19.000 -0.103 0.000 0.818 1060 A HN 0.419 nan 8.150 nan 0.000 0.443 1061 E N 0.344 120.347 120.200 -0.328 0.000 2.058 1061 E HA -0.159 4.191 4.350 0.001 0.000 0.194 1061 E C 1.741 178.241 176.600 -0.167 0.000 0.997 1061 E CA 1.569 57.790 56.400 -0.299 0.000 0.801 1061 E CB -0.321 29.073 29.700 -0.510 0.000 0.746 1061 E HN 0.643 nan 8.360 nan 0.000 0.450 1062 I N -0.115 120.364 120.570 -0.152 0.000 2.353 1062 I HA -0.210 3.961 4.170 0.001 0.000 0.248 1062 I C 2.205 178.293 176.117 -0.049 0.000 1.119 1062 I CA 0.650 61.901 61.300 -0.082 0.000 1.417 1062 I CB -0.211 37.750 38.000 -0.065 0.000 1.078 1062 I HN 0.159 nan 8.210 nan 0.000 0.421 1063 L N 0.500 121.694 121.223 -0.047 0.000 2.093 1063 L HA -0.211 4.130 4.340 0.001 0.000 0.208 1063 L C 2.596 179.452 176.870 -0.023 0.000 1.085 1063 L CA 1.258 56.087 54.840 -0.019 0.000 0.755 1063 L CB -0.492 41.564 42.059 -0.004 0.000 0.904 1063 L HN 0.240 nan 8.230 nan 0.000 0.435 1064 E N 1.022 121.199 120.200 -0.038 0.000 2.038 1064 E HA -0.232 4.118 4.350 0.001 0.000 0.195 1064 E C 2.115 178.698 176.600 -0.029 0.000 1.000 1064 E CA 1.644 58.025 56.400 -0.032 0.000 0.803 1064 E CB -0.330 29.347 29.700 -0.038 0.000 0.750 1064 E HN 0.383 nan 8.360 nan 0.000 0.448 1065 L N -0.050 121.154 121.223 -0.032 0.000 2.156 1065 L HA -0.009 4.332 4.340 0.001 0.000 0.208 1065 L C 2.547 179.407 176.870 -0.016 0.000 1.095 1065 L CA 0.958 55.784 54.840 -0.024 0.000 0.770 1065 L CB -0.500 41.546 42.059 -0.022 0.000 0.914 1065 L HN 0.248 nan 8.230 nan 0.000 0.439 1066 A N 0.369 123.185 122.820 -0.006 0.000 1.930 1066 A HA -0.064 4.256 4.320 0.001 0.000 0.217 1066 A C 2.425 179.997 177.584 -0.021 0.000 1.175 1066 A CA 1.506 53.555 52.037 0.020 0.000 0.627 1066 A CB -1.179 17.848 19.000 0.045 0.000 0.815 1066 A HN 0.409 nan 8.150 nan 0.000 0.443 1067 G N 0.464 109.247 108.800 -0.029 0.000 2.459 1067 G HA2 -0.305 3.655 3.960 0.001 0.000 0.217 1067 G HA3 -0.305 3.655 3.960 0.001 0.000 0.217 1067 G C 1.366 176.218 174.900 -0.079 0.000 1.183 1067 G CA 1.125 46.194 45.100 -0.051 0.000 0.776 1067 G HN 0.540 nan 8.290 nan 0.000 0.552 1068 N N 1.458 120.123 118.700 -0.058 0.000 2.149 1068 N HA -0.108 4.633 4.740 0.001 0.000 0.188 1068 N C 2.406 177.864 175.510 -0.086 0.000 1.019 1068 N CA 1.388 54.402 53.050 -0.060 0.000 0.857 1068 N CB -0.613 37.852 38.487 -0.037 0.000 0.997 1068 N HN 0.342 nan 8.380 nan 0.000 0.426 1069 A N 0.848 123.613 122.820 -0.093 0.000 1.933 1069 A HA 0.077 4.397 4.320 0.001 0.000 0.218 1069 A C 2.375 179.776 177.584 -0.304 0.000 1.175 1069 A CA 1.770 53.740 52.037 -0.112 0.000 0.628 1069 A CB -0.709 18.279 19.000 -0.020 0.000 0.814 1069 A HN 0.326 nan 8.150 nan 0.000 0.444 1070 A N -0.457 122.077 122.820 -0.477 0.000 1.855 1070 A HA -0.155 4.165 4.320 0.001 0.000 0.215 1070 A C 2.278 179.671 177.584 -0.318 0.000 1.191 1070 A CA 1.532 53.127 52.037 -0.737 0.000 0.613 1070 A CB -0.557 18.143 19.000 -0.500 0.000 0.829 1070 A HN 0.410 nan 8.150 nan 0.000 0.442 1071 R N -0.205 120.185 120.500 -0.183 0.000 2.127 1071 R HA -0.174 4.167 4.340 0.001 0.000 0.238 1071 R C 1.156 177.408 176.300 -0.080 0.000 1.134 1071 R CA 1.880 57.919 56.100 -0.103 0.000 0.975 1071 R CB -0.522 29.736 30.300 -0.069 0.000 0.865 1071 R HN 0.492 nan 8.270 nan 0.000 0.447 1072 D N -0.119 120.230 120.400 -0.085 0.000 2.178 1072 D HA -0.084 4.556 4.640 0.001 0.000 0.202 1072 D C 0.959 177.238 176.300 -0.035 0.000 0.974 1072 D CA 0.951 54.921 54.000 -0.049 0.000 0.841 1072 D CB -0.256 40.521 40.800 -0.039 0.000 0.953 1072 D HN 0.339 nan 8.370 nan 0.000 0.478 1073 N N 0.830 119.500 118.700 -0.049 0.000 2.314 1073 N HA -0.023 4.718 4.740 0.001 0.000 0.200 1073 N C -0.292 175.215 175.510 -0.004 0.000 1.135 1073 N CA 0.046 53.094 53.050 -0.003 0.000 0.835 1073 N CB 0.557 39.079 38.487 0.058 0.000 0.989 1073 N HN -0.063 nan 8.380 nan 0.000 0.478 1074 K N 0.745 121.128 120.400 -0.029 0.000 3.125 1074 K HA -0.145 4.175 4.320 0.001 0.000 0.268 1074 K C -0.698 175.894 176.600 -0.013 0.000 1.078 1074 K CA 0.960 57.236 56.287 -0.019 0.000 0.775 1074 K CB -1.561 30.937 32.500 -0.005 0.000 1.253 1074 K HN 0.436 nan 8.250 nan 0.000 0.486 1075 K N -0.966 119.414 120.400 -0.034 0.000 2.385 1075 K HA 0.331 4.651 4.320 0.001 0.000 0.248 1075 K C 0.970 177.550 176.600 -0.033 0.000 0.955 1075 K CA -0.466 55.818 56.287 -0.005 0.000 0.816 1075 K CB 1.864 34.404 32.500 0.067 0.000 1.250 1075 K HN -0.035 nan 8.250 nan 0.000 0.434 1076 T N 0.218 114.771 114.554 -0.002 0.000 3.014 1076 T HA 0.061 4.411 4.350 0.001 0.000 0.250 1076 T C 0.135 174.841 174.700 0.009 0.000 1.060 1076 T CA 0.437 62.532 62.100 -0.007 0.000 1.040 1076 T CB 0.221 69.090 68.868 0.000 0.000 0.971 1076 T HN 0.370 nan 8.240 nan 0.000 0.497 1077 R N 1.566 122.091 120.500 0.043 0.000 2.229 1077 R HA 0.451 4.791 4.340 0.001 0.000 0.332 1077 R C -0.770 175.620 176.300 0.151 0.000 0.989 1077 R CA -0.513 55.629 56.100 0.070 0.000 0.842 1077 R CB 0.349 30.686 30.300 0.062 0.000 1.119 1077 R HN 0.323 nan 8.270 nan 0.000 0.456 1078 I N 7.329 127.982 120.570 0.139 0.000 2.587 1078 I HA 0.041 4.212 4.170 0.001 0.000 0.284 1078 I C 0.687 176.913 176.117 0.182 0.000 1.134 1078 I CA 0.276 61.730 61.300 0.256 0.000 1.410 1078 I CB 0.337 38.414 38.000 0.129 0.000 1.392 1078 I HN 0.554 nan 8.210 nan 0.000 0.545 1079 I N 4.581 125.223 120.570 0.120 0.000 3.133 1079 I HA 0.498 4.669 4.170 0.001 0.000 0.311 1079 I C -2.152 173.878 176.117 -0.146 0.000 1.072 1079 I CA -2.396 58.839 61.300 -0.108 0.000 1.015 1079 I CB 0.934 38.803 38.000 -0.219 0.000 1.233 1079 I HN 0.212 nan 8.210 nan 0.000 0.473 1080 P HA -0.188 nan 4.420 nan 0.000 0.216 1080 P C 1.444 178.687 177.300 -0.095 0.000 1.150 1080 P CA 1.414 64.470 63.100 -0.075 0.000 0.843 1080 P CB -0.033 31.633 31.700 -0.058 0.000 0.787 1081 R N -0.421 119.970 120.500 -0.181 0.000 2.091 1081 R HA -0.183 4.158 4.340 0.001 0.000 0.238 1081 R C 2.127 178.376 176.300 -0.085 0.000 1.136 1081 R CA 1.917 57.921 56.100 -0.160 0.000 0.959 1081 R CB -1.525 28.629 30.300 -0.243 0.000 0.856 1081 R HN 0.371 nan 8.270 nan 0.000 0.437 1082 H N -0.655 118.413 119.070 -0.003 0.000 2.389 1082 H HA -0.016 4.540 4.556 0.001 0.000 0.299 1082 H C 1.939 177.264 175.328 -0.006 0.000 1.081 1082 H CA 1.327 57.372 56.048 -0.004 0.000 1.345 1082 H CB -0.014 29.745 29.762 -0.004 0.000 1.393 1082 H HN 0.116 nan 8.280 nan 0.000 0.520 1083 L N 0.364 121.636 121.223 0.081 0.000 2.017 1083 L HA -0.219 4.121 4.340 0.001 0.000 0.208 1083 L C 2.695 179.580 176.870 0.026 0.000 1.073 1083 L CA 1.276 56.141 54.840 0.042 0.000 0.745 1083 L CB -0.359 41.712 42.059 0.020 0.000 0.894 1083 L HN 0.261 nan 8.230 nan 0.000 0.432 1084 Q N 0.717 120.525 119.800 0.014 0.000 2.050 1084 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 1084 Q C 2.184 178.195 176.000 0.018 0.000 0.980 1084 Q CA 1.784 57.592 55.803 0.009 0.000 0.840 1084 Q CB -0.374 28.363 28.738 -0.002 0.000 0.898 1084 Q HN 0.433 nan 8.270 nan 0.000 0.424 1085 L N -0.115 121.128 121.223 0.034 0.000 2.042 1085 L HA -0.201 4.139 4.340 0.001 0.000 0.210 1085 L C 2.467 179.354 176.870 0.029 0.000 1.076 1085 L CA 1.135 55.998 54.840 0.038 0.000 0.749 1085 L CB -0.883 41.215 42.059 0.066 0.000 0.893 1085 L HN 0.366 nan 8.230 nan 0.000 0.432 1086 A N -0.301 122.538 122.820 0.033 0.000 1.877 1086 A HA -0.148 4.172 4.320 0.001 0.000 0.216 1086 A C 2.335 179.921 177.584 0.004 0.000 1.186 1086 A CA 1.899 53.945 52.037 0.015 0.000 0.620 1086 A CB -0.832 18.177 19.000 0.015 0.000 0.822 1086 A HN 0.183 nan 8.150 nan 0.000 0.443 1087 V N 0.367 120.284 119.914 0.004 0.000 2.307 1087 V HA -0.186 3.934 4.120 0.001 0.000 0.245 1087 V C 2.632 178.727 176.094 0.001 0.000 1.045 1087 V CA 1.936 64.236 62.300 -0.002 0.000 1.024 1087 V CB -0.774 31.048 31.823 -0.002 0.000 0.651 1087 V HN 0.467 nan 8.190 nan 0.000 0.449 1088 R N 0.471 120.973 120.500 0.004 0.000 2.189 1088 R HA 0.014 4.354 4.340 0.001 0.000 0.218 1088 R C 1.698 178.001 176.300 0.005 0.000 1.074 1088 R CA 0.611 56.714 56.100 0.004 0.000 0.991 1088 R CB -1.034 29.269 30.300 0.005 0.000 0.883 1088 R HN 0.501 nan 8.270 nan 0.000 0.457 1089 N N 1.123 119.826 118.700 0.005 0.000 2.463 1089 N HA -0.076 4.664 4.740 0.001 0.000 0.181 1089 N C -0.474 175.038 175.510 0.002 0.000 1.078 1089 N CA 0.417 53.470 53.050 0.005 0.000 0.902 1089 N CB 0.131 38.622 38.487 0.006 0.000 0.970 1089 N HN 0.233 nan 8.380 nan 0.000 0.451 1090 D N 0.422 120.822 120.400 0.001 0.000 2.392 1090 D HA 0.085 4.725 4.640 0.001 0.000 0.228 1090 D C 0.997 177.298 176.300 0.001 0.000 1.074 1090 D CA -0.315 53.685 54.000 -0.001 0.000 0.838 1090 D CB 1.348 42.145 40.800 -0.006 0.000 1.067 1090 D HN -0.053 nan 8.370 nan 0.000 0.511 1091 E N 2.457 122.659 120.200 0.003 0.000 2.108 1091 E HA -0.304 4.047 4.350 0.001 0.000 0.203 1091 E C 0.972 177.575 176.600 0.005 0.000 1.022 1091 E CA 1.580 57.983 56.400 0.005 0.000 0.823 1091 E CB 0.304 30.007 29.700 0.006 0.000 0.744 1091 E HN 0.649 nan 8.360 nan 0.000 0.456 1092 E N -0.195 120.010 120.200 0.007 0.000 2.107 1092 E HA -0.128 4.222 4.350 0.001 0.000 0.191 1092 E C 2.270 178.873 176.600 0.005 0.000 0.982 1092 E CA 0.622 57.028 56.400 0.009 0.000 0.809 1092 E CB 0.036 29.746 29.700 0.017 0.000 0.756 1092 E HN 0.314 nan 8.360 nan 0.000 0.459 1093 L N 1.031 122.253 121.223 -0.002 0.000 2.156 1093 L HA -0.118 4.222 4.340 0.001 0.000 0.208 1093 L C 2.320 179.188 176.870 -0.004 0.000 1.095 1093 L CA 0.692 55.526 54.840 -0.009 0.000 0.770 1093 L CB -0.275 41.772 42.059 -0.020 0.000 0.914 1093 L HN 0.134 nan 8.230 nan 0.000 0.439 1094 N N 0.676 119.376 118.700 -0.001 0.000 2.120 1094 N HA -0.252 4.488 4.740 0.001 0.000 0.188 1094 N C 1.831 177.342 175.510 0.002 0.000 1.024 1094 N CA 1.484 54.535 53.050 0.001 0.000 0.852 1094 N CB 0.014 38.502 38.487 0.002 0.000 1.003 1094 N HN 0.159 nan 8.380 nan 0.000 0.424 1095 K N -0.227 120.175 120.400 0.004 0.000 2.025 1095 K HA -0.102 4.218 4.320 0.001 0.000 0.207 1095 K C 1.969 178.572 176.600 0.005 0.000 1.049 1095 K CA 0.984 57.274 56.287 0.005 0.000 0.933 1095 K CB -0.332 32.172 32.500 0.007 0.000 0.714 1095 K HN 0.218 nan 8.250 nan 0.000 0.438 1096 L N 1.368 122.594 121.223 0.005 0.000 2.079 1096 L HA -0.105 4.235 4.340 0.001 0.000 0.210 1096 L C 1.430 178.302 176.870 0.004 0.000 1.081 1096 L CA 1.623 56.467 54.840 0.006 0.000 0.752 1096 L CB -0.058 42.004 42.059 0.004 0.000 0.896 1096 L HN 0.217 nan 8.230 nan 0.000 0.433 1097 L N -0.892 120.333 121.223 0.002 0.000 2.928 1097 L HA 0.240 4.580 4.340 0.001 0.000 0.246 1097 L C 1.974 178.846 176.870 0.003 0.000 1.239 1097 L CA 0.307 55.149 54.840 0.002 0.000 1.035 1097 L CB -0.658 41.401 42.059 0.000 0.000 1.360 1097 L HN 0.295 nan 8.230 nan 0.000 0.529 1098 G N 0.403 109.205 108.800 0.004 0.000 2.485 1098 G HA2 -0.234 3.727 3.960 0.001 0.000 0.221 1098 G HA3 -0.234 3.727 3.960 0.001 0.000 0.221 1098 G C 1.450 176.353 174.900 0.004 0.000 1.115 1098 G CA 0.419 45.521 45.100 0.004 0.000 0.751 1098 G HN 0.350 nan 8.290 nan 0.000 0.567 1099 R N -0.647 119.856 120.500 0.005 0.000 2.700 1099 R HA 0.381 4.722 4.340 0.001 0.000 0.377 1099 R C -1.021 175.283 176.300 0.006 0.000 1.130 1099 R CA -0.207 55.896 56.100 0.006 0.000 1.055 1099 R CB 1.174 31.478 30.300 0.007 0.000 1.387 1099 R HN 0.145 nan 8.270 nan 0.000 0.580 1100 V N 0.217 120.134 119.914 0.005 0.000 2.680 1100 V HA 0.376 4.497 4.120 0.001 0.000 0.309 1100 V C 0.020 176.116 176.094 0.004 0.000 1.052 1100 V CA -0.667 61.636 62.300 0.005 0.000 0.908 1100 V CB 2.314 34.141 31.823 0.006 0.000 1.001 1100 V HN 0.064 nan 8.190 nan 0.000 0.431 1101 T N 5.306 119.862 114.554 0.004 0.000 2.770 1101 T HA 0.572 4.922 4.350 0.001 0.000 0.283 1101 T C -0.197 174.503 174.700 0.001 0.000 0.988 1101 T CA -0.130 61.971 62.100 0.002 0.000 0.957 1101 T CB 0.794 69.663 68.868 0.001 0.000 0.930 1101 T HN 0.384 nan 8.240 nan 0.000 0.443 1102 I N 3.304 123.873 120.570 -0.001 0.000 2.301 1102 I HA 0.355 4.525 4.170 0.001 0.000 0.292 1102 I C 1.031 177.144 176.117 -0.007 0.000 1.046 1102 I CA -0.754 60.544 61.300 -0.003 0.000 1.282 1102 I CB 0.717 38.715 38.000 -0.004 0.000 1.409 1102 I HN 0.675 nan 8.210 nan 0.000 0.484 1103 A N 6.285 129.101 122.820 -0.007 0.000 2.531 1103 A HA 0.062 4.382 4.320 0.001 0.000 0.236 1103 A C 0.928 178.502 177.584 -0.016 0.000 1.062 1103 A CA 0.068 52.100 52.037 -0.009 0.000 0.760 1103 A CB 0.190 19.186 19.000 -0.007 0.000 0.995 1103 A HN 0.828 nan 8.150 nan 0.000 0.501 1104 Q N -0.081 119.708 119.800 -0.018 0.000 2.480 1104 Q HA -0.207 4.133 4.340 0.001 0.000 0.265 1104 Q C 1.043 177.022 176.000 -0.035 0.000 1.072 1104 Q CA 1.361 57.148 55.803 -0.027 0.000 1.018 1104 Q CB -2.071 26.648 28.738 -0.031 0.000 1.433 1104 Q HN 1.255 nan 8.270 nan 0.000 0.513 1105 G N -0.767 108.018 108.800 -0.026 0.000 2.662 1105 G HA2 0.343 4.304 3.960 0.001 0.000 0.212 1105 G HA3 0.343 4.304 3.960 0.001 0.000 0.212 1105 G C 0.907 175.794 174.900 -0.023 0.000 1.141 1105 G CA 1.001 46.085 45.100 -0.027 0.000 0.797 1105 G HN 0.907 nan 8.290 nan 0.000 0.531 1106 G N -0.921 107.869 108.800 -0.018 0.000 2.645 1106 G HA2 0.098 4.059 3.960 0.001 0.000 0.246 1106 G HA3 0.098 4.059 3.960 0.001 0.000 0.246 1106 G C 0.091 174.987 174.900 -0.007 0.000 1.322 1106 G CA 0.730 45.822 45.100 -0.012 0.000 0.898 1106 G HN 1.542 nan 8.290 nan 0.000 0.573 1107 V N -2.878 117.034 119.914 -0.003 0.000 3.158 1107 V HA 0.843 4.963 4.120 0.001 0.000 0.311 1107 V C 0.701 176.797 176.094 0.003 0.000 1.181 1107 V CA -1.322 60.977 62.300 -0.000 0.000 1.054 1107 V CB 1.682 33.505 31.823 0.000 0.000 1.085 1107 V HN 1.093 nan 8.190 nan 0.000 0.446 1108 L N 1.615 122.841 121.223 0.004 0.000 2.380 1108 L HA 0.416 4.757 4.340 0.001 0.000 0.273 1108 L C -2.117 174.756 176.870 0.006 0.000 1.138 1108 L CA -1.275 53.569 54.840 0.007 0.000 0.832 1108 L CB 0.639 42.702 42.059 0.007 0.000 1.124 1108 L HN 0.523 nan 8.230 nan 0.000 0.454 1109 P HA 0.097 nan 4.420 nan 0.000 0.267 1109 P C -0.951 176.352 177.300 0.005 0.000 1.209 1109 P CA 0.232 63.335 63.100 0.006 0.000 0.763 1109 P CB 0.395 32.099 31.700 0.007 0.000 0.816 1110 N N 3.084 121.786 118.700 0.004 0.000 2.839 1110 N HA 0.254 4.995 4.740 0.001 0.000 0.258 1110 N C -1.887 173.625 175.510 0.003 0.000 1.150 1110 N CA -0.245 52.807 53.050 0.003 0.000 0.957 1110 N CB 0.537 39.026 38.487 0.003 0.000 1.560 1110 N HN 0.119 nan 8.380 nan 0.000 0.588 1111 I N 2.267 122.838 120.570 0.002 0.000 2.406 1111 I HA 0.319 4.490 4.170 0.001 0.000 0.290 1111 I C 0.053 176.171 176.117 0.002 0.000 0.999 1111 I CA -0.949 60.353 61.300 0.002 0.000 1.124 1111 I CB 1.738 39.739 38.000 0.002 0.000 1.289 1111 I HN 0.317 nan 8.210 nan 0.000 0.441 1112 Q N 3.604 123.405 119.800 0.002 0.000 2.286 1112 Q HA 0.007 4.347 4.340 0.001 0.000 0.290 1112 Q C 1.402 177.403 176.000 0.002 0.000 1.049 1112 Q CA 0.172 55.976 55.803 0.002 0.000 0.923 1112 Q CB 0.889 29.628 28.738 0.001 0.000 1.183 1112 Q HN 0.883 nan 8.270 nan 0.000 0.383 1113 S N 1.217 116.918 115.700 0.002 0.000 2.400 1113 S HA -0.156 4.315 4.470 0.001 0.000 0.232 1113 S C 1.588 176.189 174.600 0.001 0.000 1.025 1113 S CA 1.196 59.397 58.200 0.001 0.000 0.993 1113 S CB -0.228 62.973 63.200 0.001 0.000 0.808 1113 S HN 0.472 nan 8.310 nan 0.000 0.478 1114 V N 1.012 120.926 119.914 0.001 0.000 3.141 1114 V HA 0.165 4.286 4.120 0.001 0.000 0.265 1114 V C 1.725 177.819 176.094 0.001 0.000 1.126 1114 V CA 1.079 63.380 62.300 0.001 0.000 1.141 1114 V CB -0.574 31.249 31.823 0.001 0.000 0.743 1114 V HN 0.604 nan 8.190 nan 0.000 0.492 1115 L N -0.599 120.625 121.223 0.001 0.000 2.477 1115 L HA 0.222 4.563 4.340 0.001 0.000 0.220 1115 L C 0.830 177.700 176.870 0.001 0.000 1.106 1115 L CA 0.021 54.862 54.840 0.001 0.000 0.851 1115 L CB -0.110 41.950 42.059 0.001 0.000 0.994 1115 L HN 0.193 nan 8.230 nan 0.000 0.462 1116 L N 0.808 122.031 121.223 0.001 0.000 2.461 1116 L HA 0.135 4.475 4.340 0.001 0.000 0.272 1116 L C -1.813 175.058 176.870 0.001 0.000 1.197 1116 L CA -1.730 53.111 54.840 0.001 0.000 0.836 1116 L CB -0.464 41.595 42.059 0.001 0.000 1.105 1116 L HN -0.143 nan 8.230 nan 0.000 0.477 1117 P HA 0.087 nan 4.420 nan 0.000 0.270 1117 P C -1.003 176.298 177.300 0.001 0.000 1.223 1117 P CA -0.354 62.747 63.100 0.001 0.000 0.785 1117 P CB 0.402 32.102 31.700 0.001 0.000 0.923 1118 K N 2.129 122.529 120.400 0.001 0.000 2.379 1118 K HA 0.152 4.472 4.320 0.001 0.000 0.284 1118 K C 0.271 176.871 176.600 0.001 0.000 1.044 1118 K CA -0.144 56.144 56.287 0.001 0.000 0.974 1118 K CB 0.354 32.854 32.500 0.001 0.000 0.962 1118 K HN 0.279 nan 8.250 nan 0.000 0.474 1119 K N 0.000 120.400 120.400 0.001 0.000 2.780 1119 K HA 0.000 4.320 4.320 0.001 0.000 0.191 1119 K CA 0.000 56.288 56.287 0.001 0.000 0.838 1119 K CB 0.000 32.501 32.500 0.001 0.000 1.064 1119 K HN 0.000 nan 8.250 nan 0.000 0.543