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 2f8n_1_G DATA FIRST_RESID 1012 DATA SEQUENCE STKTSRSAKA GVIFPVGRML RYIKKGHPKY RIGVGAPVYM AAVLEYLTAE DATA SEQUENCE ILELAVNAAR DNKKGRVTPR HILLAVANDE ELNQLLKGVT IASGGVLPNI DATA SEQUENCE HPELLAKK 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 1012 S HA 0.000 nan 4.470 nan 0.000 0.327 1012 S C 0.000 174.600 174.600 0.000 0.000 1.055 1012 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1012 S CB 0.000 63.200 63.200 0.000 0.000 0.593 1013 T N 2.473 117.027 114.554 0.001 0.000 2.940 1013 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 1013 T C -0.815 173.886 174.700 0.000 0.000 1.033 1013 T CA -0.621 61.479 62.100 0.000 0.000 1.033 1013 T CB 1.725 70.593 68.868 0.001 0.000 1.079 1013 T HN 0.190 nan 8.240 nan 0.000 0.496 1014 K N 1.100 121.499 120.400 -0.000 0.000 2.259 1014 K HA 0.679 4.999 4.320 -0.000 0.000 0.249 1014 K C -0.992 175.608 176.600 0.000 0.000 0.942 1014 K CA -0.809 55.478 56.287 -0.000 0.000 0.816 1014 K CB 1.902 34.401 32.500 -0.002 0.000 1.155 1014 K HN 0.518 nan 8.250 nan 0.000 0.428 1015 T N 0.760 115.315 114.554 0.001 0.000 2.949 1015 T HA 0.115 4.465 4.350 -0.000 0.000 0.300 1015 T C -0.476 174.225 174.700 0.002 0.000 0.988 1015 T CA -0.901 61.200 62.100 0.002 0.000 0.993 1015 T CB 1.157 70.027 68.868 0.003 0.000 0.984 1015 T HN 0.621 nan 8.240 nan 0.000 0.442 1016 S N 3.331 119.033 115.700 0.002 0.000 2.498 1016 S HA 0.123 4.593 4.470 -0.000 0.000 0.281 1016 S C 1.407 176.012 174.600 0.007 0.000 1.265 1016 S CA -0.664 57.537 58.200 0.003 0.000 1.071 1016 S CB 0.658 63.860 63.200 0.002 0.000 0.894 1016 S HN 0.685 nan 8.310 nan 0.000 0.491 1017 R N 2.618 123.123 120.500 0.008 0.000 2.154 1017 R HA -0.123 4.217 4.340 -0.000 0.000 0.248 1017 R C 2.285 178.596 176.300 0.019 0.000 1.155 1017 R CA 1.751 57.858 56.100 0.013 0.000 0.979 1017 R CB -0.646 29.663 30.300 0.014 0.000 0.869 1017 R HN 0.730 nan 8.270 nan 0.000 0.452 1018 S N 0.553 116.266 115.700 0.023 0.000 2.382 1018 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 1018 S C 2.066 176.683 174.600 0.028 0.000 1.027 1018 S CA 1.219 59.440 58.200 0.035 0.000 0.991 1018 S CB -0.125 63.100 63.200 0.043 0.000 0.823 1018 S HN 0.507 nan 8.310 nan 0.000 0.469 1019 A N 1.976 124.808 122.820 0.020 0.000 1.898 1019 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 1019 A C 2.028 179.620 177.584 0.012 0.000 1.181 1019 A CA 1.316 53.363 52.037 0.015 0.000 0.620 1019 A CB -0.405 18.601 19.000 0.011 0.000 0.819 1019 A HN 0.456 nan 8.150 nan 0.000 0.442 1020 K N -0.201 120.205 120.400 0.011 0.000 2.097 1020 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 1020 K C 2.009 178.613 176.600 0.007 0.000 1.049 1020 K CA 1.162 57.453 56.287 0.008 0.000 0.933 1020 K CB -0.284 32.221 32.500 0.009 0.000 0.717 1020 K HN 0.430 nan 8.250 nan 0.000 0.442 1021 A N 0.623 123.449 122.820 0.010 0.000 2.167 1021 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 1021 A C 1.440 179.023 177.584 -0.001 0.000 1.151 1021 A CA 0.831 52.871 52.037 0.004 0.000 0.735 1021 A CB -0.378 18.628 19.000 0.011 0.000 0.802 1021 A HN 0.419 nan 8.150 nan 0.000 0.467 1022 G N -0.852 107.952 108.800 0.007 0.000 2.176 1022 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.252 1022 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.252 1022 G C 0.263 175.172 174.900 0.015 0.000 1.024 1022 G CA 0.697 45.801 45.100 0.007 0.000 0.755 1022 G HN 1.714 nan 8.290 nan 0.000 0.507 1023 V N -2.949 116.983 119.914 0.030 0.000 3.019 1023 V HA 0.792 4.912 4.120 -0.000 0.000 0.317 1023 V C 1.240 177.392 176.094 0.096 0.000 1.094 1023 V CA -1.173 61.161 62.300 0.056 0.000 1.000 1023 V CB 1.681 33.536 31.823 0.054 0.000 1.060 1023 V HN -0.065 nan 8.190 nan 0.000 0.443 1024 I N -0.292 120.375 120.570 0.162 0.000 3.462 1024 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 1024 I C 0.727 176.986 176.117 0.237 0.000 1.236 1024 I CA 0.586 61.996 61.300 0.182 0.000 1.418 1024 I CB -0.293 37.827 38.000 0.200 0.000 1.102 1024 I HN 0.485 nan 8.210 nan 0.000 0.441 1025 F N 2.534 122.494 119.950 0.016 0.000 2.418 1025 F HA 0.249 4.776 4.527 0.000 0.000 0.341 1025 F C -1.555 174.252 175.800 0.012 0.000 1.120 1025 F CA -2.629 55.383 58.000 0.021 0.000 1.232 1025 F CB -0.378 38.642 39.000 0.034 0.000 1.175 1025 F HN -0.177 nan 8.300 nan 0.000 0.569 1026 P HA -0.037 nan 4.420 nan 0.000 0.229 1026 P C 1.007 178.333 177.300 0.043 0.000 1.485 1026 P CA 0.457 63.573 63.100 0.026 0.000 1.217 1026 P CB -0.294 31.379 31.700 -0.045 0.000 1.852 1027 V N 1.991 121.941 119.914 0.060 0.000 2.282 1027 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 1027 V C 2.580 178.680 176.094 0.011 0.000 1.057 1027 V CA 2.734 65.064 62.300 0.049 0.000 1.032 1027 V CB -1.494 30.355 31.823 0.044 0.000 0.645 1027 V HN 0.486 nan 8.190 nan 0.000 0.447 1028 G N -0.762 108.030 108.800 -0.013 0.000 2.433 1028 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.216 1028 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.216 1028 G C 1.700 176.543 174.900 -0.096 0.000 1.186 1028 G CA 1.006 46.082 45.100 -0.039 0.000 0.779 1028 G HN 0.442 nan 8.290 nan 0.000 0.543 1029 R N -0.531 119.877 120.500 -0.153 0.000 2.091 1029 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 1029 R C 2.673 178.724 176.300 -0.415 0.000 1.136 1029 R CA 1.585 57.472 56.100 -0.355 0.000 0.959 1029 R CB -0.238 29.844 30.300 -0.364 0.000 0.856 1029 R HN 0.252 nan 8.270 nan 0.000 0.437 1030 M N 0.473 119.990 119.600 -0.138 0.000 2.065 1030 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 1030 M C 2.294 178.623 176.300 0.048 0.000 1.069 1030 M CA 1.222 56.538 55.300 0.027 0.000 1.110 1030 M CB -1.303 31.357 32.600 0.101 0.000 1.328 1030 M HN 0.243 nan 8.290 nan 0.000 0.405 1031 L N 0.565 121.798 121.223 0.018 0.000 2.043 1031 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 1031 L C 2.621 179.520 176.870 0.047 0.000 1.075 1031 L CA 1.951 56.816 54.840 0.042 0.000 0.752 1031 L CB -0.919 41.155 42.059 0.025 0.000 0.891 1031 L HN 0.288 nan 8.230 nan 0.000 0.432 1032 R N -1.640 118.845 120.500 -0.024 0.000 2.083 1032 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 1032 R C 2.403 178.786 176.300 0.139 0.000 1.137 1032 R CA 2.155 58.252 56.100 -0.005 0.000 0.951 1032 R CB -0.588 29.636 30.300 -0.128 0.000 0.851 1032 R HN 0.529 nan 8.270 nan 0.000 0.434 1033 Y N 0.261 120.593 120.300 0.054 0.000 2.181 1033 Y HA -0.196 4.354 4.550 -0.000 0.000 0.288 1033 Y C 2.349 178.301 175.900 0.086 0.000 1.146 1033 Y CA 0.700 58.834 58.100 0.058 0.000 1.164 1033 Y CB -0.066 38.431 38.460 0.062 0.000 0.982 1033 Y HN 0.088 nan 8.280 nan 0.000 0.515 1034 I N 0.209 120.948 120.570 0.282 0.000 2.361 1034 I HA -0.303 3.867 4.170 -0.000 0.000 0.251 1034 I C 2.071 178.353 176.117 0.275 0.000 1.133 1034 I CA 1.431 62.901 61.300 0.283 0.000 1.413 1034 I CB -0.420 37.693 38.000 0.188 0.000 1.073 1034 I HN 0.231 nan 8.210 nan 0.000 0.424 1035 K N 0.890 121.405 120.400 0.192 0.000 2.031 1035 K HA -0.077 4.242 4.320 -0.000 0.000 0.205 1035 K C 2.085 178.755 176.600 0.116 0.000 1.049 1035 K CA 0.793 57.173 56.287 0.155 0.000 0.939 1035 K CB -0.090 32.477 32.500 0.112 0.000 0.717 1035 K HN 0.110 nan 8.250 nan 0.000 0.438 1036 K N 0.175 120.644 120.400 0.114 0.000 2.218 1036 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 1036 K C 1.896 178.491 176.600 -0.009 0.000 1.046 1036 K CA 1.471 57.798 56.287 0.068 0.000 0.933 1036 K CB -0.406 32.158 32.500 0.108 0.000 0.728 1036 K HN 0.342 nan 8.250 nan 0.000 0.454 1037 G N -0.236 108.527 108.800 -0.061 0.000 3.159 1037 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.232 1037 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.232 1037 G C -0.004 174.502 174.900 -0.657 0.000 1.116 1037 G CA -0.211 44.696 45.100 -0.322 0.000 0.767 1037 G HN 0.252 nan 8.290 nan 0.000 0.547 1038 H N 0.229 119.370 119.070 0.118 0.000 2.852 1038 H HA 0.191 4.747 4.556 -0.000 0.000 0.274 1038 H C -2.171 173.278 175.328 0.201 0.000 1.321 1038 H CA -1.279 54.891 56.048 0.204 0.000 1.582 1038 H CB 1.700 31.588 29.762 0.208 0.000 1.699 1038 H HN 0.026 nan 8.280 nan 0.000 0.546 1039 P HA -0.227 nan 4.420 nan 0.000 0.219 1039 P C 1.691 179.006 177.300 0.024 0.000 1.019 1039 P CA 0.805 63.943 63.100 0.062 0.000 0.984 1039 P CB 0.555 32.257 31.700 0.003 0.000 0.590 1040 K N -1.216 119.126 120.400 -0.096 0.000 2.448 1040 K HA -0.188 4.132 4.320 -0.000 0.000 0.200 1040 K C -0.010 176.511 176.600 -0.132 0.000 1.045 1040 K CA 0.831 57.033 56.287 -0.141 0.000 0.933 1040 K CB -0.629 31.744 32.500 -0.211 0.000 0.755 1040 K HN 0.174 nan 8.250 nan 0.000 0.481 1041 Y N 2.004 122.334 120.300 0.049 0.000 2.569 1041 Y HA 0.039 4.589 4.550 -0.000 0.000 0.332 1041 Y C 0.548 176.470 175.900 0.036 0.000 1.120 1041 Y CA 0.006 58.130 58.100 0.040 0.000 1.416 1041 Y CB 0.406 38.895 38.460 0.049 0.000 1.210 1041 Y HN -0.069 nan 8.280 nan 0.000 0.528 1042 R N 3.602 124.211 120.500 0.182 0.000 2.615 1042 R HA 0.543 4.883 4.340 -0.000 0.000 0.270 1042 R C -0.822 175.542 176.300 0.106 0.000 1.081 1042 R CA -0.443 55.723 56.100 0.110 0.000 1.154 1042 R CB 0.706 31.050 30.300 0.074 0.000 1.063 1042 R HN 0.586 nan 8.270 nan 0.000 0.519 1043 I N 1.234 121.849 120.570 0.075 0.000 2.448 1043 I HA 0.226 4.396 4.170 -0.000 0.000 0.281 1043 I C 0.609 176.749 176.117 0.038 0.000 1.027 1043 I CA -0.741 60.592 61.300 0.055 0.000 1.111 1043 I CB 1.872 39.911 38.000 0.065 0.000 1.236 1043 I HN 0.711 nan 8.210 nan 0.000 0.452 1044 G N 4.076 112.891 108.800 0.024 0.000 2.391 1044 G HA2 0.194 4.154 3.960 -0.000 0.000 0.234 1044 G HA3 0.194 4.154 3.960 -0.000 0.000 0.234 1044 G C 1.243 176.159 174.900 0.027 0.000 1.284 1044 G CA -0.229 44.883 45.100 0.021 0.000 0.873 1044 G HN 0.675 nan 8.290 nan 0.000 0.549 1045 V N 1.429 121.360 119.914 0.028 0.000 2.688 1045 V HA -0.054 4.066 4.120 -0.000 0.000 0.256 1045 V C 2.406 178.524 176.094 0.040 0.000 1.084 1045 V CA 2.077 64.395 62.300 0.031 0.000 1.103 1045 V CB -1.082 30.757 31.823 0.026 0.000 0.688 1045 V HN 0.724 nan 8.190 nan 0.000 0.480 1046 G N -0.011 108.815 108.800 0.042 0.000 2.394 1046 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.215 1046 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.215 1046 G C 1.728 176.679 174.900 0.086 0.000 1.165 1046 G CA 1.107 46.246 45.100 0.065 0.000 0.784 1046 G HN 0.831 nan 8.290 nan 0.000 0.535 1047 A N 2.109 124.959 122.820 0.049 0.000 1.870 1047 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 1047 A C 1.024 178.657 177.584 0.081 0.000 1.224 1047 A CA 2.479 54.539 52.037 0.040 0.000 0.650 1047 A CB -1.500 17.505 19.000 0.007 0.000 0.836 1047 A HN 0.438 nan 8.150 nan 0.000 0.454 1048 P HA -0.027 nan 4.420 nan 0.000 0.226 1048 P C 1.437 178.794 177.300 0.094 0.000 1.153 1048 P CA 1.253 64.404 63.100 0.085 0.000 0.777 1048 P CB -0.062 31.677 31.700 0.065 0.000 0.794 1049 V N -0.927 119.043 119.914 0.093 0.000 2.346 1049 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 1049 V C 2.574 178.723 176.094 0.093 0.000 1.037 1049 V CA 1.322 63.669 62.300 0.077 0.000 1.029 1049 V CB -1.425 30.432 31.823 0.057 0.000 0.663 1049 V HN -0.035 nan 8.190 nan 0.000 0.454 1050 Y N -0.270 120.031 120.300 0.002 0.000 2.165 1050 Y HA -0.317 4.233 4.550 -0.000 0.000 0.286 1050 Y C 2.601 178.497 175.900 -0.008 0.000 1.155 1050 Y CA 2.320 60.415 58.100 -0.009 0.000 1.164 1050 Y CB 0.027 38.479 38.460 -0.014 0.000 0.978 1050 Y HN 0.136 nan 8.280 nan 0.000 0.513 1051 M N -0.929 118.828 119.600 0.262 0.000 2.156 1051 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 1051 M C 2.386 178.739 176.300 0.089 0.000 1.067 1051 M CA 1.532 56.939 55.300 0.178 0.000 1.131 1051 M CB -0.257 32.425 32.600 0.137 0.000 1.368 1051 M HN 0.393 nan 8.290 nan 0.000 0.416 1052 A N 0.461 123.335 122.820 0.090 0.000 1.917 1052 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 1052 A C 2.244 179.792 177.584 -0.060 0.000 1.182 1052 A CA 2.150 54.237 52.037 0.083 0.000 0.633 1052 A CB -1.093 17.984 19.000 0.128 0.000 0.819 1052 A HN 0.628 nan 8.150 nan 0.000 0.448 1053 A N -0.756 122.029 122.820 -0.058 0.000 1.898 1053 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 1053 A C 2.234 179.743 177.584 -0.126 0.000 1.181 1053 A CA 1.742 53.706 52.037 -0.121 0.000 0.620 1053 A CB -0.912 17.989 19.000 -0.165 0.000 0.819 1053 A HN 0.417 nan 8.150 nan 0.000 0.442 1054 V N 0.291 120.161 119.914 -0.072 0.000 2.343 1054 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 1054 V C 2.557 178.636 176.094 -0.026 0.000 1.051 1054 V CA 1.882 64.192 62.300 0.016 0.000 1.036 1054 V CB -0.768 31.119 31.823 0.106 0.000 0.654 1054 V HN 0.552 nan 8.190 nan 0.000 0.451 1055 L N -0.334 120.800 121.223 -0.147 0.000 2.056 1055 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 1055 L C 2.599 179.108 176.870 -0.601 0.000 1.078 1055 L CA 1.873 56.552 54.840 -0.268 0.000 0.749 1055 L CB -0.640 41.305 42.059 -0.189 0.000 0.901 1055 L HN 0.406 nan 8.230 nan 0.000 0.433 1056 E N -0.188 119.430 120.200 -0.971 0.000 2.085 1056 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 1056 E C 2.186 178.593 176.600 -0.322 0.000 0.994 1056 E CA 1.571 57.384 56.400 -0.977 0.000 0.801 1056 E CB -0.170 29.146 29.700 -0.639 0.000 0.743 1056 E HN 0.417 nan 8.360 nan 0.000 0.453 1057 Y N 1.309 121.446 120.300 -0.272 0.000 2.097 1057 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 1057 Y C 1.921 177.757 175.900 -0.107 0.000 1.152 1057 Y CA 1.801 59.811 58.100 -0.149 0.000 1.136 1057 Y CB -0.559 37.826 38.460 -0.126 0.000 0.975 1057 Y HN 0.019 nan 8.280 nan 0.000 0.498 1058 L N -0.765 120.180 121.223 -0.463 0.000 2.083 1058 L HA -0.232 4.107 4.340 -0.000 0.000 0.209 1058 L C 2.344 179.043 176.870 -0.286 0.000 1.083 1058 L CA 1.794 56.360 54.840 -0.456 0.000 0.752 1058 L CB -1.056 40.885 42.059 -0.196 0.000 0.899 1058 L HN 0.242 nan 8.230 nan 0.000 0.433 1059 T N 0.120 114.558 114.554 -0.193 0.000 2.652 1059 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 1059 T C 2.066 176.723 174.700 -0.072 0.000 1.039 1059 T CA 1.478 63.541 62.100 -0.062 0.000 1.153 1059 T CB -0.333 68.576 68.868 0.068 0.000 0.863 1059 T HN 0.458 nan 8.240 nan 0.000 0.428 1060 A N 1.473 124.232 122.820 -0.102 0.000 1.873 1060 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 1060 A C 2.214 179.730 177.584 -0.113 0.000 1.193 1060 A CA 2.257 54.252 52.037 -0.071 0.000 0.629 1060 A CB -0.839 18.132 19.000 -0.048 0.000 0.826 1060 A HN 0.468 nan 8.150 nan 0.000 0.447 1061 E N -0.027 120.026 120.200 -0.246 0.000 2.097 1061 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 1061 E C 1.762 178.282 176.600 -0.133 0.000 1.000 1061 E CA 1.545 57.801 56.400 -0.240 0.000 0.804 1061 E CB -0.321 29.104 29.700 -0.458 0.000 0.740 1061 E HN 0.680 nan 8.360 nan 0.000 0.454 1062 I N -0.244 120.256 120.570 -0.117 0.000 2.193 1062 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 1062 I C 2.262 178.361 176.117 -0.029 0.000 1.084 1062 I CA 0.786 62.050 61.300 -0.060 0.000 1.365 1062 I CB -0.291 37.684 38.000 -0.043 0.000 1.064 1062 I HN 0.141 nan 8.210 nan 0.000 0.410 1063 L N 0.496 121.707 121.223 -0.020 0.000 2.043 1063 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 1063 L C 2.587 179.452 176.870 -0.009 0.000 1.075 1063 L CA 1.427 56.266 54.840 -0.001 0.000 0.752 1063 L CB -0.679 41.387 42.059 0.012 0.000 0.891 1063 L HN 0.284 nan 8.230 nan 0.000 0.432 1064 E N 1.035 121.223 120.200 -0.021 0.000 2.055 1064 E HA -0.264 4.086 4.350 -0.000 0.000 0.209 1064 E C 2.027 178.615 176.600 -0.019 0.000 1.036 1064 E CA 2.006 58.394 56.400 -0.019 0.000 0.849 1064 E CB -0.441 29.244 29.700 -0.026 0.000 0.767 1064 E HN 0.431 nan 8.360 nan 0.000 0.461 1065 L N -0.394 120.816 121.223 -0.021 0.000 2.240 1065 L HA 0.062 4.402 4.340 -0.000 0.000 0.211 1065 L C 2.517 179.378 176.870 -0.015 0.000 1.106 1065 L CA 0.673 55.502 54.840 -0.018 0.000 0.793 1065 L CB -0.542 41.507 42.059 -0.016 0.000 0.927 1065 L HN 0.226 nan 8.230 nan 0.000 0.446 1066 A N 0.339 123.157 122.820 -0.003 0.000 1.877 1066 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 1066 A C 2.366 179.935 177.584 -0.025 0.000 1.186 1066 A CA 1.839 53.888 52.037 0.021 0.000 0.620 1066 A CB -0.834 18.192 19.000 0.045 0.000 0.822 1066 A HN 0.139 nan 8.150 nan 0.000 0.443 1067 V N 1.079 120.974 119.914 -0.031 0.000 2.219 1067 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 1067 V C 2.272 178.304 176.094 -0.105 0.000 1.053 1067 V CA 2.410 64.671 62.300 -0.063 0.000 1.009 1067 V CB -1.320 30.483 31.823 -0.034 0.000 0.636 1067 V HN 0.590 nan 8.190 nan 0.000 0.445 1068 N N 0.613 119.272 118.700 -0.068 0.000 2.133 1068 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 1068 N C 1.656 177.107 175.510 -0.098 0.000 1.012 1068 N CA 1.887 54.897 53.050 -0.067 0.000 0.871 1068 N CB -0.616 37.847 38.487 -0.040 0.000 1.011 1068 N HN 0.584 nan 8.380 nan 0.000 0.435 1069 A N 0.185 122.936 122.820 -0.116 0.000 1.930 1069 A HA 0.246 4.566 4.320 -0.000 0.000 0.215 1069 A C 2.304 179.663 177.584 -0.375 0.000 1.176 1069 A CA 1.457 53.411 52.037 -0.138 0.000 0.632 1069 A CB -0.745 18.230 19.000 -0.042 0.000 0.819 1069 A HN 0.303 nan 8.150 nan 0.000 0.445 1070 A N -0.192 122.250 122.820 -0.630 0.000 1.877 1070 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 1070 A C 2.264 179.592 177.584 -0.427 0.000 1.186 1070 A CA 1.481 52.854 52.037 -1.107 0.000 0.620 1070 A CB -0.510 18.122 19.000 -0.613 0.000 0.822 1070 A HN 0.478 nan 8.150 nan 0.000 0.443 1071 R N -0.293 120.066 120.500 -0.234 0.000 2.097 1071 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 1071 R C 1.664 177.907 176.300 -0.096 0.000 1.135 1071 R CA 1.817 57.844 56.100 -0.121 0.000 0.934 1071 R CB -0.594 29.657 30.300 -0.081 0.000 0.846 1071 R HN 0.517 nan 8.270 nan 0.000 0.431 1072 D N -0.092 120.252 120.400 -0.093 0.000 2.271 1072 D HA -0.182 4.458 4.640 -0.000 0.000 0.207 1072 D C 1.034 177.311 176.300 -0.038 0.000 0.983 1072 D CA 1.046 55.014 54.000 -0.054 0.000 0.878 1072 D CB -0.384 40.390 40.800 -0.043 0.000 0.920 1072 D HN 0.388 nan 8.370 nan 0.000 0.479 1073 N N 0.551 119.216 118.700 -0.059 0.000 2.313 1073 N HA -0.070 4.670 4.740 -0.000 0.000 0.207 1073 N C -0.246 175.271 175.510 0.012 0.000 1.141 1073 N CA -0.108 52.947 53.050 0.008 0.000 0.830 1073 N CB 0.013 38.563 38.487 0.106 0.000 1.008 1073 N HN -0.159 nan 8.380 nan 0.000 0.481 1074 K N 0.011 120.403 120.400 -0.015 0.000 3.088 1074 K HA -0.182 4.138 4.320 -0.000 0.000 0.273 1074 K C -0.933 175.669 176.600 0.004 0.000 1.111 1074 K CA 1.072 57.356 56.287 -0.005 0.000 0.803 1074 K CB -1.556 30.948 32.500 0.006 0.000 1.226 1074 K HN 0.503 nan 8.250 nan 0.000 0.485 1075 K N -0.934 119.463 120.400 -0.005 0.000 2.385 1075 K HA 0.468 4.788 4.320 -0.000 0.000 0.248 1075 K C 1.096 177.693 176.600 -0.005 0.000 0.955 1075 K CA -0.139 56.162 56.287 0.024 0.000 0.816 1075 K CB 1.826 34.393 32.500 0.111 0.000 1.250 1075 K HN 0.056 nan 8.250 nan 0.000 0.434 1076 G N 0.898 109.709 108.800 0.017 0.000 3.159 1076 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.232 1076 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.232 1076 G C 0.144 175.062 174.900 0.029 0.000 1.116 1076 G CA -0.002 45.102 45.100 0.008 0.000 0.767 1076 G HN 0.436 nan 8.290 nan 0.000 0.547 1077 R N 0.850 121.391 120.500 0.069 0.000 2.337 1077 R HA 0.486 4.826 4.340 -0.000 0.000 0.319 1077 R C -0.987 175.423 176.300 0.183 0.000 0.954 1077 R CA -0.414 55.740 56.100 0.090 0.000 0.840 1077 R CB 1.446 31.786 30.300 0.067 0.000 1.164 1077 R HN -0.098 nan 8.270 nan 0.000 0.472 1078 V N 4.636 124.650 119.914 0.166 0.000 2.585 1078 V HA 0.129 4.249 4.120 -0.000 0.000 0.296 1078 V C 0.650 176.835 176.094 0.150 0.000 1.035 1078 V CA 0.448 62.910 62.300 0.269 0.000 1.084 1078 V CB 0.996 32.899 31.823 0.134 0.000 0.953 1078 V HN 0.994 nan 8.190 nan 0.000 0.483 1079 T N 2.588 117.174 114.554 0.054 0.000 2.887 1079 T HA 0.500 4.850 4.350 -0.000 0.000 0.292 1079 T C -2.121 172.509 174.700 -0.117 0.000 1.087 1079 T CA -2.007 60.025 62.100 -0.114 0.000 1.009 1079 T CB 2.093 70.813 68.868 -0.247 0.000 1.203 1079 T HN 0.285 nan 8.240 nan 0.000 0.518 1080 P HA -0.172 nan 4.420 nan 0.000 0.217 1080 P C 1.879 179.141 177.300 -0.064 0.000 1.158 1080 P CA 0.938 64.004 63.100 -0.056 0.000 0.887 1080 P CB 0.050 31.720 31.700 -0.050 0.000 0.792 1081 R N -0.468 119.953 120.500 -0.132 0.000 2.112 1081 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 1081 R C 2.206 178.498 176.300 -0.013 0.000 1.137 1081 R CA 2.093 58.128 56.100 -0.108 0.000 0.944 1081 R CB -1.582 28.604 30.300 -0.191 0.000 0.857 1081 R HN 0.458 nan 8.270 nan 0.000 0.435 1082 H N -0.846 118.222 119.070 -0.003 0.000 2.489 1082 H HA -0.060 4.496 4.556 -0.000 0.000 0.295 1082 H C 2.094 177.419 175.328 -0.004 0.000 1.082 1082 H CA 1.046 57.093 56.048 -0.003 0.000 1.295 1082 H CB 0.060 29.821 29.762 -0.002 0.000 1.380 1082 H HN 0.228 nan 8.280 nan 0.000 0.548 1083 I N -0.156 120.474 120.570 0.100 0.000 2.400 1083 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 1083 I C 2.218 178.355 176.117 0.034 0.000 1.109 1083 I CA 0.420 61.752 61.300 0.054 0.000 1.425 1083 I CB 0.032 38.051 38.000 0.032 0.000 1.094 1083 I HN 0.184 nan 8.210 nan 0.000 0.425 1084 L N 0.827 122.065 121.223 0.024 0.000 2.046 1084 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 1084 L C 2.347 179.230 176.870 0.022 0.000 1.077 1084 L CA 1.764 56.613 54.840 0.015 0.000 0.747 1084 L CB -0.285 41.777 42.059 0.005 0.000 0.896 1084 L HN 0.121 nan 8.230 nan 0.000 0.432 1085 L N -0.755 120.491 121.223 0.038 0.000 2.017 1085 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 1085 L C 2.690 179.577 176.870 0.028 0.000 1.073 1085 L CA 1.303 56.166 54.840 0.038 0.000 0.745 1085 L CB -0.889 41.209 42.059 0.064 0.000 0.894 1085 L HN 0.370 nan 8.230 nan 0.000 0.432 1086 A N -0.782 122.057 122.820 0.032 0.000 1.972 1086 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 1086 A C 2.247 179.835 177.584 0.007 0.000 1.169 1086 A CA 1.713 53.759 52.037 0.016 0.000 0.635 1086 A CB -0.549 18.461 19.000 0.016 0.000 0.810 1086 A HN 0.240 nan 8.150 nan 0.000 0.446 1087 V N -0.839 119.081 119.914 0.009 0.000 2.374 1087 V HA -0.032 4.088 4.120 -0.000 0.000 0.241 1087 V C 2.912 179.009 176.094 0.005 0.000 1.034 1087 V CA 1.456 63.758 62.300 0.003 0.000 1.037 1087 V CB -1.003 30.821 31.823 0.003 0.000 0.682 1087 V HN 0.529 nan 8.190 nan 0.000 0.463 1088 A N 0.124 122.949 122.820 0.008 0.000 2.121 1088 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 1088 A C 1.905 179.494 177.584 0.009 0.000 1.154 1088 A CA 1.541 53.583 52.037 0.008 0.000 0.679 1088 A CB -0.486 18.519 19.000 0.008 0.000 0.795 1088 A HN 0.580 nan 8.150 nan 0.000 0.458 1089 N N -0.242 118.463 118.700 0.009 0.000 2.392 1089 N HA -0.006 4.734 4.740 -0.000 0.000 0.177 1089 N C -0.364 175.150 175.510 0.007 0.000 1.066 1089 N CA 0.370 53.425 53.050 0.009 0.000 0.895 1089 N CB 0.082 38.575 38.487 0.009 0.000 0.988 1089 N HN 0.579 nan 8.380 nan 0.000 0.457 1090 D N 0.681 121.084 120.400 0.005 0.000 2.274 1090 D HA 0.053 4.693 4.640 -0.000 0.000 0.239 1090 D C 1.083 177.386 176.300 0.005 0.000 1.104 1090 D CA -0.249 53.753 54.000 0.003 0.000 0.840 1090 D CB 1.610 42.409 40.800 -0.002 0.000 1.100 1090 D HN 0.008 nan 8.370 nan 0.000 0.477 1091 E N 2.695 122.900 120.200 0.007 0.000 2.023 1091 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 1091 E C 1.052 177.657 176.600 0.009 0.000 1.003 1091 E CA 1.384 57.790 56.400 0.009 0.000 0.809 1091 E CB 0.205 29.911 29.700 0.010 0.000 0.755 1091 E HN 0.645 nan 8.360 nan 0.000 0.449 1092 E N 0.049 120.255 120.200 0.011 0.000 2.150 1092 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 1092 E C 2.281 178.886 176.600 0.008 0.000 0.985 1092 E CA 0.727 57.135 56.400 0.013 0.000 0.814 1092 E CB 0.017 29.730 29.700 0.021 0.000 0.752 1092 E HN 0.354 nan 8.360 nan 0.000 0.466 1093 L N 0.819 122.042 121.223 0.000 0.000 2.068 1093 L HA -0.121 4.219 4.340 -0.000 0.000 0.204 1093 L C 2.331 179.201 176.870 -0.001 0.000 1.076 1093 L CA 0.800 55.636 54.840 -0.007 0.000 0.753 1093 L CB -0.254 41.795 42.059 -0.016 0.000 0.910 1093 L HN 0.101 nan 8.230 nan 0.000 0.439 1094 N N -0.320 118.382 118.700 0.002 0.000 2.272 1094 N HA -0.255 4.485 4.740 -0.000 0.000 0.185 1094 N C 1.796 177.309 175.510 0.006 0.000 1.014 1094 N CA 1.145 54.198 53.050 0.005 0.000 0.870 1094 N CB 0.102 38.593 38.487 0.007 0.000 0.975 1094 N HN 0.195 nan 8.380 nan 0.000 0.433 1095 Q N 0.060 119.864 119.800 0.007 0.000 2.033 1095 Q HA 0.034 4.374 4.340 -0.000 0.000 0.196 1095 Q C 1.835 177.840 176.000 0.008 0.000 0.970 1095 Q CA 1.016 56.825 55.803 0.009 0.000 0.828 1095 Q CB -0.688 28.056 28.738 0.010 0.000 0.895 1095 Q HN 0.414 nan 8.270 nan 0.000 0.440 1096 L N -0.296 120.932 121.223 0.008 0.000 2.261 1096 L HA 0.011 4.351 4.340 -0.000 0.000 0.216 1096 L C 0.977 177.851 176.870 0.007 0.000 1.114 1096 L CA 1.617 56.462 54.840 0.008 0.000 0.777 1096 L CB -0.061 42.002 42.059 0.007 0.000 0.910 1096 L HN 0.341 nan 8.230 nan 0.000 0.440 1097 L N -0.683 120.543 121.223 0.005 0.000 2.965 1097 L HA 0.196 4.536 4.340 -0.000 0.000 0.254 1097 L C 0.556 177.429 176.870 0.005 0.000 1.220 1097 L CA -0.338 54.505 54.840 0.005 0.000 1.023 1097 L CB -0.166 41.895 42.059 0.003 0.000 1.355 1097 L HN 0.016 nan 8.230 nan 0.000 0.545 1098 K N 0.571 120.975 120.400 0.006 0.000 2.436 1098 K HA 0.236 4.556 4.320 -0.000 0.000 0.275 1098 K C 1.218 177.822 176.600 0.006 0.000 0.999 1098 K CA 0.826 57.117 56.287 0.006 0.000 0.980 1098 K CB 0.486 32.990 32.500 0.007 0.000 0.919 1098 K HN 0.255 nan 8.250 nan 0.000 0.484 1099 G N 0.579 109.382 108.800 0.005 0.000 2.159 1099 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.256 1099 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.256 1099 G C -0.084 174.819 174.900 0.004 0.000 0.977 1099 G CA -0.012 45.091 45.100 0.005 0.000 0.652 1099 G HN 0.402 nan 8.290 nan 0.000 0.531 1100 V N 0.799 120.716 119.914 0.004 0.000 2.581 1100 V HA 0.747 4.867 4.120 -0.000 0.000 0.303 1100 V C 0.282 176.378 176.094 0.002 0.000 1.041 1100 V CA -0.060 62.242 62.300 0.003 0.000 0.907 1100 V CB 2.022 33.848 31.823 0.004 0.000 0.994 1100 V HN 0.261 nan 8.190 nan 0.000 0.442 1101 T N 5.716 120.271 114.554 0.001 0.000 2.809 1101 T HA 0.568 4.918 4.350 -0.000 0.000 0.284 1101 T C -0.270 174.429 174.700 -0.002 0.000 0.992 1101 T CA -0.143 61.956 62.100 -0.001 0.000 0.957 1101 T CB 0.924 69.790 68.868 -0.002 0.000 0.942 1101 T HN 0.376 nan 8.240 nan 0.000 0.439 1102 I N 3.153 123.722 120.570 -0.003 0.000 2.291 1102 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 1102 I C 1.037 177.149 176.117 -0.009 0.000 1.064 1102 I CA -0.757 60.540 61.300 -0.004 0.000 1.269 1102 I CB 0.605 38.603 38.000 -0.004 0.000 1.418 1102 I HN 0.716 nan 8.210 nan 0.000 0.485 1103 A N 4.490 127.304 122.820 -0.009 0.000 2.583 1103 A HA 0.001 4.321 4.320 -0.000 0.000 0.249 1103 A C 1.137 178.710 177.584 -0.018 0.000 1.035 1103 A CA 0.507 52.536 52.037 -0.012 0.000 0.777 1103 A CB -0.255 18.739 19.000 -0.012 0.000 0.942 1103 A HN 0.882 nan 8.150 nan 0.000 0.516 1104 S N 1.347 117.035 115.700 -0.020 0.000 3.631 1104 S HA -0.174 4.296 4.470 -0.000 0.000 0.366 1104 S C 1.195 175.776 174.600 -0.033 0.000 0.993 1104 S CA 1.045 59.229 58.200 -0.026 0.000 1.167 1104 S CB -1.378 61.803 63.200 -0.030 0.000 0.909 1104 S HN 1.774 nan 8.310 nan 0.000 0.478 1105 G N -0.148 108.637 108.800 -0.025 0.000 2.833 1105 G HA2 0.501 4.461 3.960 -0.000 0.000 0.210 1105 G HA3 0.501 4.461 3.960 -0.000 0.000 0.210 1105 G C 0.930 175.817 174.900 -0.020 0.000 1.139 1105 G CA 0.820 45.905 45.100 -0.024 0.000 0.771 1105 G HN 1.537 nan 8.290 nan 0.000 0.535 1106 G N -0.799 107.989 108.800 -0.019 0.000 2.553 1106 G HA2 0.150 4.110 3.960 -0.000 0.000 0.242 1106 G HA3 0.150 4.110 3.960 -0.000 0.000 0.242 1106 G C -0.093 174.800 174.900 -0.012 0.000 1.277 1106 G CA 0.607 45.698 45.100 -0.016 0.000 0.910 1106 G HN 1.634 nan 8.290 nan 0.000 0.576 1107 V N -3.270 116.638 119.914 -0.011 0.000 3.049 1107 V HA 0.828 4.948 4.120 -0.000 0.000 0.309 1107 V C 0.200 176.289 176.094 -0.009 0.000 1.148 1107 V CA -1.010 61.283 62.300 -0.011 0.000 0.990 1107 V CB 1.779 33.591 31.823 -0.017 0.000 1.039 1107 V HN 1.501 nan 8.190 nan 0.000 0.430 1108 L N 3.583 124.802 121.223 -0.006 0.000 2.485 1108 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 1108 L C -2.076 174.787 176.870 -0.011 0.000 1.207 1108 L CA -0.667 54.171 54.840 -0.003 0.000 0.855 1108 L CB -0.036 42.024 42.059 0.001 0.000 1.114 1108 L HN 0.632 nan 8.230 nan 0.000 0.485 1109 P HA 0.217 nan 4.420 nan 0.000 0.269 1109 P C -1.404 175.886 177.300 -0.017 0.000 1.252 1109 P CA 0.058 63.150 63.100 -0.013 0.000 0.780 1109 P CB 0.370 32.068 31.700 -0.004 0.000 0.829 1110 N N 3.430 122.108 118.700 -0.037 0.000 2.493 1110 N HA 0.416 5.156 4.740 -0.000 0.000 0.279 1110 N C -1.792 173.659 175.510 -0.098 0.000 1.082 1110 N CA -0.441 52.580 53.050 -0.048 0.000 0.963 1110 N CB 0.984 39.444 38.487 -0.045 0.000 1.627 1110 N HN 0.075 nan 8.380 nan 0.000 0.499 1111 I N 2.551 123.081 120.570 -0.066 0.000 2.447 1111 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 1111 I C -0.194 175.926 176.117 0.004 0.000 1.023 1111 I CA -0.794 60.460 61.300 -0.078 0.000 1.083 1111 I CB 1.583 39.565 38.000 -0.029 0.000 1.245 1111 I HN 0.531 nan 8.210 nan 0.000 0.434 1112 H N 7.250 126.322 119.070 0.002 0.000 2.929 1112 H HA 0.031 4.587 4.556 0.000 0.000 0.317 1112 H C -1.267 174.062 175.328 0.002 0.000 1.031 1112 H CA -1.344 54.705 56.048 0.002 0.000 1.466 1112 H CB 0.742 30.505 29.762 0.002 0.000 1.482 1112 H HN 0.412 nan 8.280 nan 0.000 0.561 1113 P HA -0.224 nan 4.420 nan 0.000 0.217 1113 P C 0.717 178.047 177.300 0.051 0.000 1.148 1113 P CA 1.233 64.372 63.100 0.064 0.000 0.828 1113 P CB 0.390 32.114 31.700 0.040 0.000 0.783 1114 E N -0.032 120.201 120.200 0.054 0.000 2.209 1114 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 1114 E C 2.033 178.659 176.600 0.042 0.000 0.993 1114 E CA 0.892 57.313 56.400 0.036 0.000 0.819 1114 E CB -0.931 28.785 29.700 0.026 0.000 0.745 1114 E HN 0.350 nan 8.360 nan 0.000 0.477 1115 L N -0.001 121.258 121.223 0.061 0.000 2.529 1115 L HA 0.145 4.485 4.340 -0.000 0.000 0.223 1115 L C 0.644 177.532 176.870 0.029 0.000 1.113 1115 L CA -0.281 54.586 54.840 0.044 0.000 0.861 1115 L CB -0.166 41.922 42.059 0.048 0.000 1.012 1115 L HN 0.082 nan 8.230 nan 0.000 0.461 1116 L N -0.124 121.118 121.223 0.031 0.000 2.483 1116 L HA -0.013 4.327 4.340 -0.000 0.000 0.275 1116 L C 1.798 178.677 176.870 0.015 0.000 1.220 1116 L CA -0.002 54.851 54.840 0.021 0.000 0.833 1116 L CB 0.563 42.636 42.059 0.022 0.000 1.102 1116 L HN 0.123 nan 8.230 nan 0.000 0.490 1117 A N 2.569 125.396 122.820 0.011 0.000 1.863 1117 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 1117 A C 1.943 179.532 177.584 0.009 0.000 1.233 1117 A CA 2.842 54.885 52.037 0.009 0.000 0.655 1117 A CB -0.259 18.746 19.000 0.007 0.000 0.839 1117 A HN 1.016 nan 8.150 nan 0.000 0.454 1118 K N -5.459 114.946 120.400 0.008 0.000 1.531 1118 K HA -0.038 4.282 4.320 -0.000 0.000 0.116 1118 K C -0.125 176.478 176.600 0.006 0.000 2.527 1118 K CA 0.793 57.084 56.287 0.007 0.000 1.110 1118 K CB -0.339 32.164 32.500 0.006 0.000 2.807 1118 K HN 0.275 nan 8.250 nan 0.000 0.340 1119 K N 0.000 120.403 120.400 0.006 0.000 2.780 1119 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1119 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1119 K CB 0.000 32.503 32.500 0.005 0.000 1.064 1119 K HN 0.000 nan 8.250 nan 0.000 0.543