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 3ps4_1_D DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXRSPI TIQRSGKKYG FTLRAIRVYM GDTDVYSVHH DATA SEQUENCE IVWHVEEGGP AQEAGLCAGD LITHVNGEPV HGMVHPEVVE LILKSGNKVA DATA SEQUENCE VTTTPFENTQ SLV 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.563 174.600 -0.062 0.000 1.055 -1 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 -1 S CB 0.000 63.218 63.200 0.029 0.000 0.593 966 S N 3.824 119.505 115.700 -0.030 0.000 2.505 966 S HA 0.296 4.761 4.470 -0.007 0.000 0.276 966 S C -1.800 172.778 174.600 -0.037 0.000 1.274 966 S CA -0.926 57.252 58.200 -0.035 0.000 1.053 966 S CB 0.562 63.746 63.200 -0.025 0.000 0.919 966 S HN 0.321 nan 8.310 nan 0.000 0.490 967 P HA 0.337 nan 4.420 nan 0.000 0.274 967 P C -0.805 176.471 177.300 -0.040 0.000 1.231 967 P CA -0.462 62.611 63.100 -0.044 0.000 0.790 967 P CB 0.579 32.249 31.700 -0.050 0.000 0.951 968 I N 1.339 121.880 120.570 -0.049 0.000 2.315 968 I HA 0.154 4.319 4.170 -0.007 0.000 0.291 968 I C 0.504 176.583 176.117 -0.064 0.000 1.006 968 I CA -0.100 61.167 61.300 -0.055 0.000 1.265 968 I CB 0.963 38.920 38.000 -0.072 0.000 1.387 968 I HN 0.199 nan 8.210 nan 0.000 0.475 969 T N 7.487 122.014 114.554 -0.045 0.000 2.767 969 T HA 0.597 4.942 4.350 -0.007 0.000 0.288 969 T C -0.080 174.604 174.700 -0.026 0.000 0.963 969 T CA -0.264 61.814 62.100 -0.037 0.000 1.019 969 T CB 0.671 69.530 68.868 -0.014 0.000 0.923 969 T HN 0.263 nan 8.240 nan 0.000 0.468 970 I N 2.807 123.353 120.570 -0.040 0.000 2.474 970 I HA 0.421 4.587 4.170 -0.007 0.000 0.294 970 I C -0.053 176.168 176.117 0.173 0.000 1.005 970 I CA -0.937 60.380 61.300 0.029 0.000 1.113 970 I CB 1.973 39.941 38.000 -0.052 0.000 1.289 970 I HN 0.372 nan 8.210 nan 0.000 0.436 971 Q N 5.568 125.507 119.800 0.232 0.000 2.340 971 Q HA 0.532 4.868 4.340 -0.007 0.000 0.268 971 Q C -1.063 175.066 176.000 0.215 0.000 1.031 971 Q CA -0.940 55.007 55.803 0.241 0.000 0.804 971 Q CB 3.151 31.962 28.738 0.123 0.000 1.286 971 Q HN 0.617 nan 8.270 nan 0.000 0.448 972 R N 0.041 120.612 120.500 0.118 0.000 2.711 972 R HA 0.600 4.935 4.340 -0.007 0.000 0.284 972 R C -0.269 175.996 176.300 -0.058 0.000 0.968 972 R CA -0.654 55.408 56.100 -0.062 0.000 0.924 972 R CB 1.304 31.352 30.300 -0.419 0.000 1.162 972 R HN 0.376 nan 8.270 nan 0.000 0.465 973 S N 0.542 116.214 115.700 -0.046 0.000 2.492 973 S HA 0.190 4.656 4.470 -0.007 0.000 0.218 973 S C 0.688 175.258 174.600 -0.050 0.000 1.016 973 S CA 0.334 58.515 58.200 -0.033 0.000 0.916 973 S CB 0.639 63.832 63.200 -0.012 0.000 0.791 973 S HN 0.788 nan 8.310 nan 0.000 0.513 974 G N 0.773 109.528 108.800 -0.074 0.000 2.990 974 G HA2 0.405 4.361 3.960 -0.007 0.000 0.208 974 G HA3 0.405 4.361 3.960 -0.007 0.000 0.208 974 G C 0.207 175.035 174.900 -0.120 0.000 1.334 974 G CA -0.445 44.610 45.100 -0.075 0.000 1.024 974 G HN 0.098 nan 8.290 nan 0.000 0.574 975 K N -0.503 119.834 120.400 -0.104 0.000 2.155 975 K HA 0.075 4.391 4.320 -0.007 0.000 0.203 975 K C 0.540 177.030 176.600 -0.183 0.000 1.052 975 K CA 0.969 57.184 56.287 -0.120 0.000 0.948 975 K CB 0.033 32.488 32.500 -0.075 0.000 0.728 975 K HN 0.137 nan 8.250 nan 0.000 0.448 976 K N -0.845 119.445 120.400 -0.184 0.000 2.385 976 K HA 0.208 4.523 4.320 -0.007 0.000 0.248 976 K C -0.304 176.164 176.600 -0.220 0.000 0.955 976 K CA -0.654 55.513 56.287 -0.200 0.000 0.816 976 K CB 1.243 33.692 32.500 -0.086 0.000 1.250 976 K HN -0.167 nan 8.250 nan 0.000 0.434 977 Y N 0.306 120.617 120.300 0.019 0.000 2.516 977 Y HA 0.057 4.602 4.550 -0.008 0.000 0.291 977 Y C 1.378 177.384 175.900 0.177 0.000 1.131 977 Y CA 1.068 59.244 58.100 0.128 0.000 1.281 977 Y CB 0.255 38.875 38.460 0.267 0.000 1.013 977 Y HN 1.011 nan 8.280 nan 0.000 0.554 978 G N 0.487 109.411 108.800 0.208 0.000 2.248 978 G HA2 -0.254 3.701 3.960 -0.007 0.000 0.252 978 G HA3 -0.254 3.701 3.960 -0.007 0.000 0.252 978 G C -0.312 174.770 174.900 0.303 0.000 1.085 978 G CA 0.167 45.387 45.100 0.200 0.000 0.845 978 G HN 0.441 nan 8.290 nan 0.000 0.494 979 F N -1.684 118.357 119.950 0.151 0.000 2.631 979 F HA 0.839 5.360 4.527 -0.010 0.000 0.308 979 F C -0.311 175.606 175.800 0.195 0.000 1.097 979 F CA -1.195 56.892 58.000 0.144 0.000 0.952 979 F CB 1.158 40.222 39.000 0.107 0.000 1.307 979 F HN 0.064 nan 8.300 nan 0.000 0.450 980 T N 3.757 118.527 114.554 0.361 0.000 2.771 980 T HA 0.564 4.909 4.350 -0.007 0.000 0.281 980 T C -1.235 173.702 174.700 0.394 0.000 0.982 980 T CA -0.371 61.903 62.100 0.291 0.000 0.978 980 T CB 1.387 70.474 68.868 0.365 0.000 0.930 980 T HN 0.649 nan 8.240 nan 0.000 0.447 981 L N 3.852 125.254 121.223 0.297 0.000 2.296 981 L HA 0.714 5.049 4.340 -0.007 0.000 0.286 981 L C -0.214 176.842 176.870 0.309 0.000 1.023 981 L CA -0.610 54.456 54.840 0.378 0.000 0.812 981 L CB 1.125 43.392 42.059 0.346 0.000 1.223 981 L HN 0.514 nan 8.230 nan 0.000 0.421 982 R N 4.305 124.941 120.500 0.227 0.000 2.589 982 R HA 0.873 5.209 4.340 -0.007 0.000 0.293 982 R C -1.289 175.026 176.300 0.024 0.000 0.963 982 R CA -0.203 55.875 56.100 -0.036 0.000 0.905 982 R CB 1.689 31.829 30.300 -0.266 0.000 1.144 982 R HN 0.711 nan 8.270 nan 0.000 0.459 983 A N 5.268 128.024 122.820 -0.108 0.000 2.301 983 A HA 0.628 4.944 4.320 -0.007 0.000 0.312 983 A C -0.344 177.157 177.584 -0.137 0.000 1.182 983 A CA -0.774 51.215 52.037 -0.080 0.000 0.826 983 A CB 0.106 19.077 19.000 -0.048 0.000 1.134 983 A HN 0.805 nan 8.150 nan 0.000 0.501 984 I N -0.791 119.710 120.570 -0.114 0.000 2.569 984 I HA 0.669 4.835 4.170 -0.007 0.000 0.296 984 I C -0.253 175.827 176.117 -0.062 0.000 1.028 984 I CA -0.945 60.310 61.300 -0.076 0.000 1.082 984 I CB 2.022 40.013 38.000 -0.014 0.000 1.264 984 I HN 0.543 nan 8.210 nan 0.000 0.429 985 R N 4.164 124.616 120.500 -0.079 0.000 2.265 985 R HA 0.623 4.959 4.340 -0.007 0.000 0.319 985 R C -1.185 175.108 176.300 -0.011 0.000 1.006 985 R CA -0.827 55.195 56.100 -0.130 0.000 0.880 985 R CB 2.036 32.071 30.300 -0.442 0.000 1.077 985 R HN 0.528 nan 8.270 nan 0.000 0.454 986 V N 5.285 125.223 119.914 0.041 0.000 2.313 986 V HA 0.221 4.337 4.120 -0.007 0.000 0.278 986 V C -0.619 175.516 176.094 0.068 0.000 1.017 986 V CA -0.746 61.604 62.300 0.083 0.000 0.823 986 V CB 0.388 32.240 31.823 0.048 0.000 1.010 986 V HN 0.613 nan 8.190 nan 0.000 0.443 987 Y N 2.867 123.224 120.300 0.095 0.000 2.301 987 Y HA 0.572 5.116 4.550 -0.010 0.000 0.328 987 Y C 0.886 176.837 175.900 0.084 0.000 1.242 987 Y CA -0.253 57.918 58.100 0.118 0.000 1.323 987 Y CB 1.305 39.809 38.460 0.072 0.000 1.266 987 Y HN 0.594 nan 8.280 nan 0.000 0.527 988 M N 2.630 122.364 119.600 0.223 0.000 2.094 988 M HA 0.564 5.040 4.480 -0.007 0.000 0.348 988 M C 0.925 177.303 176.300 0.130 0.000 1.267 988 M CA -0.109 55.275 55.300 0.140 0.000 1.125 988 M CB -0.810 31.850 32.600 0.100 0.000 1.527 988 M HN 1.133 nan 8.290 nan 0.000 0.447 989 G N 2.134 110.994 108.800 0.100 0.000 2.596 989 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.304 989 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.304 989 G C 0.310 175.250 174.900 0.067 0.000 1.189 989 G CA 0.809 45.952 45.100 0.071 0.000 0.986 989 G HN 0.988 nan 8.290 nan 0.000 0.548 990 D N 1.405 121.835 120.400 0.050 0.000 2.424 990 D HA 0.380 5.016 4.640 -0.007 0.000 0.220 990 D C 1.379 177.704 176.300 0.041 0.000 1.150 990 D CA 0.956 54.972 54.000 0.027 0.000 0.831 990 D CB 0.321 41.129 40.800 0.012 0.000 0.981 990 D HN 0.738 nan 8.370 nan 0.000 0.500 991 T N -3.081 111.526 114.554 0.089 0.000 2.862 991 T HA 0.195 4.541 4.350 -0.007 0.000 0.276 991 T C 0.812 175.635 174.700 0.205 0.000 0.974 991 T CA -0.603 61.566 62.100 0.115 0.000 0.966 991 T CB 1.671 70.605 68.868 0.111 0.000 1.072 991 T HN -0.247 nan 8.240 nan 0.000 0.538 992 D N -0.053 120.477 120.400 0.216 0.000 2.328 992 D HA 0.188 4.824 4.640 -0.007 0.000 0.221 992 D C 0.731 177.276 176.300 0.408 0.000 1.072 992 D CA 0.165 54.378 54.000 0.355 0.000 0.850 992 D CB 0.031 40.964 40.800 0.221 0.000 0.922 992 D HN 0.703 nan 8.370 nan 0.000 0.516 993 V N 1.609 121.680 119.914 0.262 0.000 2.488 993 V HA 0.342 4.457 4.120 -0.007 0.000 0.277 993 V C -0.308 175.811 176.094 0.043 0.000 1.046 993 V CA 0.139 62.494 62.300 0.092 0.000 0.986 993 V CB -0.153 31.700 31.823 0.050 0.000 0.989 993 V HN 0.073 nan 8.190 nan 0.000 0.475 994 Y N 2.509 122.651 120.300 -0.264 0.000 2.615 994 Y HA 0.824 5.372 4.550 -0.004 0.000 0.341 994 Y C -0.088 175.662 175.900 -0.250 0.000 1.089 994 Y CA -1.020 56.817 58.100 -0.439 0.000 1.049 994 Y CB 1.319 39.101 38.460 -1.130 0.000 1.296 994 Y HN 0.728 nan 8.280 nan 0.000 0.470 995 S N 0.797 116.474 115.700 -0.039 0.000 2.536 995 S HA 0.765 5.231 4.470 -0.007 0.000 0.298 995 S C -1.295 173.243 174.600 -0.102 0.000 1.083 995 S CA -0.836 57.287 58.200 -0.128 0.000 0.995 995 S CB 1.645 64.780 63.200 -0.109 0.000 1.058 995 S HN 0.721 nan 8.310 nan 0.000 0.488 996 V N 3.135 122.895 119.914 -0.257 0.000 2.465 996 V HA 0.417 4.533 4.120 -0.007 0.000 0.279 996 V C -0.512 175.125 176.094 -0.761 0.000 1.045 996 V CA -0.231 61.894 62.300 -0.291 0.000 0.938 996 V CB 0.305 32.042 31.823 -0.144 0.000 0.986 996 V HN 0.952 nan 8.190 nan 0.000 0.467 997 H N 2.464 121.269 119.070 -0.443 0.000 2.679 997 H HA 0.611 5.163 4.556 -0.006 0.000 0.367 997 H C -0.666 174.310 175.328 -0.587 0.000 1.162 997 H CA -0.713 55.053 56.048 -0.469 0.000 1.181 997 H CB 1.529 31.152 29.762 -0.231 0.000 1.693 997 H HN 0.645 nan 8.280 nan 0.000 0.538 998 H N 1.812 120.972 119.070 0.150 0.000 2.685 998 H HA 0.300 4.852 4.556 -0.006 0.000 0.307 998 H C -0.561 174.867 175.328 0.167 0.000 1.017 998 H CA -0.350 55.788 56.048 0.149 0.000 1.237 998 H CB 1.441 31.280 29.762 0.129 0.000 1.409 998 H HN 0.436 nan 8.280 nan 0.000 0.488 999 I N 2.950 123.666 120.570 0.244 0.000 2.460 999 I HA 0.178 4.344 4.170 -0.007 0.000 0.298 999 I C -0.235 176.075 176.117 0.321 0.000 0.989 999 I CA -0.994 60.455 61.300 0.247 0.000 1.173 999 I CB 1.380 39.528 38.000 0.246 0.000 1.338 999 I HN 0.187 nan 8.210 nan 0.000 0.456 1000 V N 8.484 128.558 119.914 0.267 0.000 2.397 1000 V HA -0.061 4.054 4.120 -0.007 0.000 0.262 1000 V C 0.759 177.055 176.094 0.338 0.000 1.047 1000 V CA 0.267 62.744 62.300 0.295 0.000 1.003 1000 V CB 0.339 32.234 31.823 0.120 0.000 1.037 1000 V HN 0.876 nan 8.190 nan 0.000 0.480 1001 W N 4.692 126.101 121.300 0.181 0.000 2.523 1001 W HA 0.071 4.727 4.660 -0.007 0.000 0.278 1001 W C 0.713 177.355 176.519 0.204 0.000 1.236 1001 W CA 0.897 58.333 57.345 0.152 0.000 1.306 1001 W CB 0.439 29.980 29.460 0.136 0.000 1.101 1001 W HN 0.747 nan 8.180 nan 0.000 0.577 1002 H N -1.428 117.771 119.070 0.215 0.000 3.085 1002 H HA 0.347 4.897 4.556 -0.011 0.000 0.356 1002 H C -1.822 173.613 175.328 0.178 0.000 1.178 1002 H CA -0.521 55.592 56.048 0.108 0.000 1.214 1002 H CB 1.773 31.613 29.762 0.130 0.000 1.881 1002 H HN -0.259 nan 8.280 nan 0.000 0.538 1003 V N 4.400 124.023 119.914 -0.485 0.000 2.487 1003 V HA 0.328 4.444 4.120 -0.007 0.000 0.298 1003 V C -0.616 175.163 176.094 -0.524 0.000 1.028 1003 V CA -0.602 61.532 62.300 -0.276 0.000 0.860 1003 V CB 1.561 33.328 31.823 -0.095 0.000 0.991 1003 V HN 0.843 nan 8.190 nan 0.000 0.427 1004 E N 5.049 125.128 120.200 -0.201 0.000 2.324 1004 E HA 0.134 4.479 4.350 -0.007 0.000 0.271 1004 E C -0.126 176.463 176.600 -0.018 0.000 1.028 1004 E CA -0.080 56.295 56.400 -0.042 0.000 0.890 1004 E CB 0.817 30.592 29.700 0.125 0.000 1.004 1004 E HN 0.631 nan 8.360 nan 0.000 0.431 1005 E N 0.794 120.993 120.200 -0.001 0.000 2.417 1005 E HA 0.050 4.395 4.350 -0.007 0.000 0.261 1005 E C 0.929 177.548 176.600 0.031 0.000 1.000 1005 E CA 0.645 57.052 56.400 0.012 0.000 0.919 1005 E CB 0.608 30.324 29.700 0.025 0.000 0.955 1005 E HN 0.857 nan 8.360 nan 0.000 0.455 1006 G N 2.910 111.726 108.800 0.027 0.000 2.176 1006 G HA2 -0.258 3.697 3.960 -0.007 0.000 0.253 1006 G HA3 -0.258 3.697 3.960 -0.007 0.000 0.253 1006 G C 0.619 175.544 174.900 0.041 0.000 0.979 1006 G CA -0.031 45.088 45.100 0.031 0.000 0.641 1006 G HN 0.769 nan 8.290 nan 0.000 0.530 1007 G N 0.050 108.881 108.800 0.051 0.000 2.580 1007 G HA2 0.575 4.530 3.960 -0.007 0.000 0.278 1007 G HA3 0.575 4.530 3.960 -0.007 0.000 0.278 1007 G C -0.495 174.457 174.900 0.087 0.000 1.212 1007 G CA -0.224 44.920 45.100 0.073 0.000 0.939 1007 G HN 0.086 nan 8.290 nan 0.000 0.513 1008 P HA -0.117 nan 4.420 nan 0.000 0.215 1008 P C 2.079 179.467 177.300 0.146 0.000 1.153 1008 P CA 2.129 65.314 63.100 0.142 0.000 0.853 1008 P CB 0.137 31.960 31.700 0.205 0.000 0.788 1009 A N -0.307 122.627 122.820 0.190 0.000 1.902 1009 A HA -0.258 4.057 4.320 -0.007 0.000 0.217 1009 A C 2.422 180.028 177.584 0.037 0.000 1.181 1009 A CA 1.624 53.731 52.037 0.117 0.000 0.623 1009 A CB -1.441 17.678 19.000 0.198 0.000 0.818 1009 A HN 0.168 nan 8.150 nan 0.000 0.443 1010 Q N -0.757 119.070 119.800 0.046 0.000 2.050 1010 Q HA -0.265 4.070 4.340 -0.007 0.000 0.202 1010 Q C 2.064 178.074 176.000 0.017 0.000 0.980 1010 Q CA 2.040 57.853 55.803 0.016 0.000 0.840 1010 Q CB -0.149 28.596 28.738 0.011 0.000 0.898 1010 Q HN 0.657 nan 8.270 nan 0.000 0.424 1011 E N 0.181 120.399 120.200 0.030 0.000 2.110 1011 E HA -0.128 4.217 4.350 -0.007 0.000 0.193 1011 E C 1.477 178.087 176.600 0.016 0.000 0.988 1011 E CA 1.461 57.876 56.400 0.024 0.000 0.804 1011 E CB -0.268 29.452 29.700 0.034 0.000 0.745 1011 E HN 0.421 nan 8.360 nan 0.000 0.458 1012 A N -0.819 122.012 122.820 0.018 0.000 2.168 1012 A HA 0.277 4.593 4.320 -0.007 0.000 0.215 1012 A C 1.807 179.383 177.584 -0.014 0.000 1.152 1012 A CA 1.154 53.192 52.037 0.002 0.000 0.716 1012 A CB -0.519 18.480 19.000 -0.002 0.000 0.794 1012 A HN 0.548 nan 8.150 nan 0.000 0.465 1013 G N -2.139 106.655 108.800 -0.010 0.000 2.148 1013 G HA2 -0.130 3.826 3.960 -0.007 0.000 0.203 1013 G HA3 -0.130 3.826 3.960 -0.007 0.000 0.203 1013 G C -0.016 174.883 174.900 -0.001 0.000 0.993 1013 G CA 0.068 45.166 45.100 -0.002 0.000 0.661 1013 G HN 0.694 nan 8.290 nan 0.000 0.518 1014 L N 1.361 122.557 121.223 -0.045 0.000 2.380 1014 L HA 0.669 5.004 4.340 -0.007 0.000 0.273 1014 L C 0.525 177.364 176.870 -0.052 0.000 1.138 1014 L CA -0.118 54.667 54.840 -0.091 0.000 0.832 1014 L CB 0.761 42.685 42.059 -0.224 0.000 1.124 1014 L HN 0.288 nan 8.230 nan 0.000 0.454 1015 C N 3.685 122.959 119.300 -0.043 0.000 2.561 1015 C HA 0.780 5.236 4.460 -0.007 0.000 0.319 1015 C C 0.376 175.329 174.990 -0.061 0.000 1.198 1015 C CA -1.282 57.713 59.018 -0.038 0.000 1.665 1015 C CB 1.109 28.838 27.740 -0.019 0.000 2.258 1015 C HN 0.997 nan 8.230 nan 0.000 0.493 1016 A N 1.484 124.262 122.820 -0.070 0.000 2.520 1016 A HA 0.497 4.812 4.320 -0.007 0.000 0.245 1016 A C 1.302 178.830 177.584 -0.093 0.000 1.072 1016 A CA 0.959 52.955 52.037 -0.069 0.000 0.761 1016 A CB -0.658 18.275 19.000 -0.111 0.000 1.004 1016 A HN 2.294 nan 8.150 nan 0.000 0.499 1017 G N 2.111 110.882 108.800 -0.049 0.000 2.238 1017 G HA2 -0.168 3.787 3.960 -0.007 0.000 0.217 1017 G HA3 -0.168 3.787 3.960 -0.007 0.000 0.217 1017 G C -0.078 174.807 174.900 -0.025 0.000 0.996 1017 G CA 0.117 45.187 45.100 -0.051 0.000 0.632 1017 G HN 0.770 nan 8.290 nan 0.000 0.503 1018 D N 0.901 121.284 120.400 -0.028 0.000 2.424 1018 D HA 0.471 5.106 4.640 -0.007 0.000 0.244 1018 D C 0.472 176.795 176.300 0.039 0.000 1.134 1018 D CA 0.248 54.240 54.000 -0.014 0.000 0.881 1018 D CB 1.241 42.021 40.800 -0.033 0.000 1.191 1018 D HN 0.203 nan 8.370 nan 0.000 0.445 1019 L N 2.445 123.698 121.223 0.050 0.000 2.325 1019 L HA 0.381 4.717 4.340 -0.007 0.000 0.279 1019 L C 0.248 177.180 176.870 0.103 0.000 1.054 1019 L CA -0.408 54.489 54.840 0.095 0.000 0.804 1019 L CB 1.185 43.296 42.059 0.086 0.000 1.200 1019 L HN 0.259 nan 8.230 nan 0.000 0.436 1020 I N 1.885 122.542 120.570 0.145 0.000 2.325 1020 I HA 0.160 4.326 4.170 -0.007 0.000 0.291 1020 I C 1.049 177.263 176.117 0.162 0.000 1.019 1020 I CA -0.015 61.362 61.300 0.129 0.000 1.302 1020 I CB 1.381 39.454 38.000 0.122 0.000 1.401 1020 I HN 0.825 nan 8.210 nan 0.000 0.485 1021 T N 1.027 115.678 114.554 0.162 0.000 3.015 1021 T HA 0.176 4.522 4.350 -0.007 0.000 0.250 1021 T C 0.367 175.026 174.700 -0.069 0.000 1.057 1021 T CA 0.393 62.568 62.100 0.125 0.000 1.066 1021 T CB 0.030 69.031 68.868 0.223 0.000 0.959 1021 T HN 0.545 nan 8.240 nan 0.000 0.488 1022 H N -0.657 118.445 119.070 0.054 0.000 2.996 1022 H HA 0.702 5.253 4.556 -0.008 0.000 0.368 1022 H C -1.578 173.753 175.328 0.006 0.000 1.185 1022 H CA -0.806 55.260 56.048 0.029 0.000 1.160 1022 H CB 2.253 32.028 29.762 0.021 0.000 1.820 1022 H HN 0.020 nan 8.280 nan 0.000 0.547 1023 V N 3.028 123.011 119.914 0.115 0.000 2.376 1023 V HA 0.206 4.322 4.120 -0.007 0.000 0.287 1023 V C -0.178 175.946 176.094 0.050 0.000 1.015 1023 V CA -0.999 61.331 62.300 0.051 0.000 0.834 1023 V CB 1.054 32.885 31.823 0.013 0.000 1.001 1023 V HN 0.945 nan 8.190 nan 0.000 0.428 1024 N N 4.204 122.923 118.700 0.032 0.000 2.727 1024 N HA -0.218 4.518 4.740 -0.007 0.000 0.249 1024 N C 1.253 176.785 175.510 0.037 0.000 1.048 1024 N CA 1.510 54.574 53.050 0.022 0.000 0.714 1024 N CB -1.023 37.475 38.487 0.018 0.000 0.959 1024 N HN 1.512 nan 8.380 nan 0.000 0.544 1025 G N -0.679 108.154 108.800 0.055 0.000 2.212 1025 G HA2 -0.369 3.587 3.960 -0.007 0.000 0.266 1025 G HA3 -0.369 3.587 3.960 -0.007 0.000 0.266 1025 G C -0.131 174.883 174.900 0.190 0.000 0.978 1025 G CA 0.695 45.833 45.100 0.063 0.000 0.632 1025 G HN 0.640 nan 8.290 nan 0.000 0.537 1026 E N 2.095 122.390 120.200 0.158 0.000 2.167 1026 E HA 0.415 4.761 4.350 -0.007 0.000 0.284 1026 E C -2.089 174.550 176.600 0.066 0.000 1.016 1026 E CA -2.243 54.224 56.400 0.112 0.000 0.817 1026 E CB 1.305 31.032 29.700 0.045 0.000 1.080 1026 E HN 0.211 nan 8.360 nan 0.000 0.397 1027 P HA -0.060 nan 4.420 nan 0.000 0.271 1027 P C 0.482 177.696 177.300 -0.142 0.000 1.216 1027 P CA 0.094 62.997 63.100 -0.328 0.000 0.776 1027 P CB 1.181 32.721 31.700 -0.267 0.000 0.881 1028 V N -0.642 119.200 119.914 -0.121 0.000 3.643 1028 V HA 0.134 4.249 4.120 -0.007 0.000 0.280 1028 V C 1.041 177.187 176.094 0.087 0.000 1.351 1028 V CA 0.005 62.290 62.300 -0.026 0.000 1.073 1028 V CB -1.948 29.830 31.823 -0.075 0.000 0.863 1028 V HN 0.558 nan 8.190 nan 0.000 0.436 1029 H N 1.790 120.834 119.070 -0.045 0.000 3.216 1029 H HA 0.373 4.926 4.556 -0.005 0.000 0.283 1029 H C 1.493 176.743 175.328 -0.130 0.000 0.921 1029 H CA 1.501 57.491 56.048 -0.097 0.000 1.419 1029 H CB -0.095 29.655 29.762 -0.020 0.000 1.460 1029 H HN 0.656 nan 8.280 nan 0.000 0.553 1030 G N 3.885 112.589 108.800 -0.161 0.000 2.358 1030 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.224 1030 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.224 1030 G C 0.532 175.433 174.900 0.001 0.000 1.073 1030 G CA 0.081 45.142 45.100 -0.064 0.000 0.635 1030 G HN 0.659 nan 8.290 nan 0.000 0.509 1031 M N 1.802 121.446 119.600 0.074 0.000 2.246 1031 M HA 0.336 4.812 4.480 -0.007 0.000 0.327 1031 M C 1.428 177.819 176.300 0.152 0.000 1.090 1031 M CA 0.587 55.929 55.300 0.070 0.000 1.087 1031 M CB 0.713 33.315 32.600 0.003 0.000 1.587 1031 M HN 0.655 nan 8.290 nan 0.000 0.444 1032 V N -0.122 119.850 119.914 0.096 0.000 2.953 1032 V HA 0.084 4.200 4.120 -0.007 0.000 0.304 1032 V C 1.096 177.307 176.094 0.194 0.000 1.073 1032 V CA -0.464 61.925 62.300 0.149 0.000 1.064 1032 V CB 0.922 32.798 31.823 0.088 0.000 1.047 1032 V HN 0.961 nan 8.190 nan 0.000 0.478 1033 H N 3.615 122.791 119.070 0.177 0.000 2.289 1033 H HA -0.076 4.476 4.556 -0.006 0.000 0.294 1033 H C -0.699 174.647 175.328 0.030 0.000 1.095 1033 H CA 3.398 59.530 56.048 0.140 0.000 1.256 1033 H CB -1.050 28.775 29.762 0.105 0.000 1.359 1033 H HN 0.669 nan 8.280 nan 0.000 0.487 1034 P HA -0.109 nan 4.420 nan 0.000 0.220 1034 P C 0.919 178.150 177.300 -0.114 0.000 1.148 1034 P CA 1.623 64.665 63.100 -0.096 0.000 0.803 1034 P CB 0.087 31.792 31.700 0.009 0.000 0.782 1035 E N -0.237 119.913 120.200 -0.084 0.000 2.072 1035 E HA -0.078 4.268 4.350 -0.007 0.000 0.191 1035 E C 2.089 178.609 176.600 -0.134 0.000 0.985 1035 E CA 0.879 57.229 56.400 -0.083 0.000 0.801 1035 E CB -0.379 29.290 29.700 -0.052 0.000 0.750 1035 E HN 0.046 nan 8.360 nan 0.000 0.452 1036 V N 0.740 120.520 119.914 -0.223 0.000 2.358 1036 V HA -0.201 3.915 4.120 -0.007 0.000 0.246 1036 V C 2.291 178.257 176.094 -0.212 0.000 1.047 1036 V CA 1.112 63.243 62.300 -0.282 0.000 1.035 1036 V CB -0.269 31.225 31.823 -0.548 0.000 0.658 1036 V HN 0.130 nan 8.190 nan 0.000 0.452 1037 V N 0.182 119.933 119.914 -0.272 0.000 2.343 1037 V HA -0.268 3.848 4.120 -0.007 0.000 0.247 1037 V C 2.597 178.624 176.094 -0.111 0.000 1.051 1037 V CA 2.290 64.461 62.300 -0.216 0.000 1.036 1037 V CB -0.591 31.053 31.823 -0.297 0.000 0.654 1037 V HN 0.600 nan 8.190 nan 0.000 0.451 1038 E N 0.426 120.567 120.200 -0.099 0.000 2.077 1038 E HA -0.183 4.163 4.350 -0.007 0.000 0.193 1038 E C 2.050 178.630 176.600 -0.034 0.000 0.989 1038 E CA 1.443 57.811 56.400 -0.054 0.000 0.800 1038 E CB -0.407 29.265 29.700 -0.048 0.000 0.746 1038 E HN 0.546 nan 8.360 nan 0.000 0.452 1039 L N -0.045 121.151 121.223 -0.045 0.000 2.042 1039 L HA -0.178 4.158 4.340 -0.007 0.000 0.210 1039 L C 2.506 179.380 176.870 0.007 0.000 1.076 1039 L CA 1.253 56.079 54.840 -0.022 0.000 0.749 1039 L CB -0.445 41.592 42.059 -0.037 0.000 0.893 1039 L HN 0.224 nan 8.230 nan 0.000 0.432 1040 I N -0.314 120.263 120.570 0.011 0.000 2.202 1040 I HA -0.278 3.887 4.170 -0.007 0.000 0.242 1040 I C 3.002 179.191 176.117 0.120 0.000 1.091 1040 I CA 1.234 62.577 61.300 0.071 0.000 1.368 1040 I CB -0.624 37.423 38.000 0.079 0.000 1.058 1040 I HN 0.222 nan 8.210 nan 0.000 0.410 1041 L N 1.726 122.985 121.223 0.059 0.000 2.042 1041 L HA -0.194 4.142 4.340 -0.007 0.000 0.210 1041 L C 2.567 179.464 176.870 0.046 0.000 1.076 1041 L CA 2.606 57.473 54.840 0.045 0.000 0.749 1041 L CB -1.776 40.284 42.059 0.002 0.000 0.893 1041 L HN 0.506 nan 8.230 nan 0.000 0.432 1042 K N -1.163 119.257 120.400 0.033 0.000 2.432 1042 K HA -0.049 4.267 4.320 -0.007 0.000 0.196 1042 K C 2.221 178.848 176.600 0.044 0.000 1.038 1042 K CA 1.244 57.548 56.287 0.028 0.000 0.986 1042 K CB -0.228 32.280 32.500 0.014 0.000 0.782 1042 K HN 0.397 nan 8.250 nan 0.000 0.485 1043 S N 0.035 115.776 115.700 0.069 0.000 2.419 1043 S HA 0.054 4.519 4.470 -0.007 0.000 0.233 1043 S C 1.012 175.669 174.600 0.095 0.000 1.016 1043 S CA 1.123 59.372 58.200 0.081 0.000 0.974 1043 S CB -0.663 62.596 63.200 0.099 0.000 0.786 1043 S HN 0.830 nan 8.310 nan 0.000 0.492 1044 G N 0.903 109.766 108.800 0.105 0.000 2.445 1044 G HA2 -0.204 3.751 3.960 -0.007 0.000 0.212 1044 G HA3 -0.204 3.751 3.960 -0.007 0.000 0.212 1044 G C -0.137 174.832 174.900 0.114 0.000 1.217 1044 G CA 0.041 45.190 45.100 0.081 0.000 1.002 1044 G HN 0.319 nan 8.290 nan 0.000 0.574 1045 N N 1.249 119.998 118.700 0.082 0.000 2.383 1045 N HA 0.151 4.887 4.740 -0.007 0.000 0.192 1045 N C 0.399 176.031 175.510 0.203 0.000 1.141 1045 N CA 0.972 54.061 53.050 0.066 0.000 0.851 1045 N CB 0.463 38.959 38.487 0.016 0.000 0.976 1045 N HN 0.612 nan 8.380 nan 0.000 0.465 1046 K N 0.324 120.873 120.400 0.250 0.000 2.513 1046 K HA 0.481 4.797 4.320 -0.007 0.000 0.251 1046 K C -1.850 174.846 176.600 0.160 0.000 0.939 1046 K CA -0.516 55.900 56.287 0.215 0.000 0.793 1046 K CB 2.384 34.950 32.500 0.110 0.000 1.241 1046 K HN -0.233 nan 8.250 nan 0.000 0.431 1047 V N 2.185 122.112 119.914 0.022 0.000 2.971 1047 V HA 0.791 4.907 4.120 -0.007 0.000 0.309 1047 V C -1.649 174.379 176.094 -0.110 0.000 1.130 1047 V CA -0.501 61.742 62.300 -0.096 0.000 0.964 1047 V CB 2.031 33.683 31.823 -0.285 0.000 1.029 1047 V HN 0.914 nan 8.190 nan 0.000 0.427 1048 A N 5.351 128.130 122.820 -0.068 0.000 2.287 1048 A HA 0.822 5.138 4.320 -0.007 0.000 0.317 1048 A C -0.686 176.865 177.584 -0.055 0.000 1.220 1048 A CA -0.261 51.741 52.037 -0.058 0.000 0.835 1048 A CB 1.280 20.262 19.000 -0.031 0.000 1.180 1048 A HN 1.752 nan 8.150 nan 0.000 0.500 1049 V N 0.663 120.533 119.914 -0.073 0.000 2.555 1049 V HA 0.817 4.933 4.120 -0.007 0.000 0.302 1049 V C -0.154 175.925 176.094 -0.026 0.000 1.038 1049 V CA -0.420 61.850 62.300 -0.050 0.000 0.887 1049 V CB 1.300 33.060 31.823 -0.105 0.000 0.991 1049 V HN 0.682 nan 8.190 nan 0.000 0.434 1050 T N 4.175 118.749 114.554 0.032 0.000 2.795 1050 T HA 0.693 5.039 4.350 -0.007 0.000 0.282 1050 T C 0.325 175.073 174.700 0.080 0.000 0.980 1050 T CA 0.031 62.156 62.100 0.042 0.000 1.012 1050 T CB 1.253 70.132 68.868 0.018 0.000 0.936 1050 T HN 1.207 nan 8.240 nan 0.000 0.457 1051 T N -0.902 113.681 114.554 0.048 0.000 2.888 1051 T HA 0.676 5.022 4.350 -0.007 0.000 0.288 1051 T C 0.338 175.073 174.700 0.059 0.000 1.063 1051 T CA -0.977 61.153 62.100 0.050 0.000 1.010 1051 T CB 0.941 69.814 68.868 0.008 0.000 1.214 1051 T HN 0.577 nan 8.240 nan 0.000 0.533 1052 T N 0.385 114.970 114.554 0.052 0.000 2.900 1052 T HA 0.434 4.780 4.350 -0.007 0.000 0.307 1052 T C -2.458 172.265 174.700 0.038 0.000 1.065 1052 T CA -0.985 61.140 62.100 0.042 0.000 1.105 1052 T CB -0.698 68.184 68.868 0.023 0.000 0.979 1052 T HN 0.525 nan 8.240 nan 0.000 0.544 1053 P HA 0.196 nan 4.420 nan 0.000 0.270 1053 P C -0.200 177.149 177.300 0.082 0.000 1.223 1053 P CA -0.759 62.383 63.100 0.069 0.000 0.785 1053 P CB 0.171 31.908 31.700 0.062 0.000 0.923 1054 F N 2.205 122.148 119.950 -0.011 0.000 2.635 1054 F HA -0.010 4.518 4.527 0.002 0.000 0.379 1054 F C 0.509 176.302 175.800 -0.012 0.000 1.094 1054 F CA 1.045 59.036 58.000 -0.015 0.000 1.300 1054 F CB 0.301 39.291 39.000 -0.017 0.000 1.035 1054 F HN 0.217 nan 8.300 nan 0.000 0.581 1055 E N 4.275 124.000 120.200 -0.791 0.000 2.340 1055 E HA 0.205 4.551 4.350 -0.007 0.000 0.273 1055 E C -0.752 175.369 176.600 -0.797 0.000 0.891 1055 E CA -0.637 55.426 56.400 -0.562 0.000 0.757 1055 E CB 1.704 31.240 29.700 -0.273 0.000 1.231 1055 E HN 0.680 nan 8.360 nan 0.000 0.439 1056 N N -0.903 117.544 118.700 -0.421 0.000 2.193 1056 N HA -0.017 4.719 4.740 -0.007 0.000 0.236 1056 N C -0.622 174.820 175.510 -0.114 0.000 1.347 1056 N CA -0.312 52.580 53.050 -0.263 0.000 0.812 1056 N CB 0.659 39.081 38.487 -0.109 0.000 1.297 1056 N HN 0.231 nan 8.380 nan 0.000 0.499 1057 T N 1.087 115.579 114.554 -0.104 0.000 2.799 1057 T HA 0.523 4.869 4.350 -0.007 0.000 0.286 1057 T C -0.826 173.837 174.700 -0.062 0.000 0.973 1057 T CA -0.113 61.952 62.100 -0.059 0.000 1.035 1057 T CB 0.670 69.516 68.868 -0.038 0.000 0.932 1057 T HN 0.428 nan 8.240 nan 0.000 0.469 1058 Q N 2.325 122.096 119.800 -0.047 0.000 2.522 1058 Q HA 0.696 5.032 4.340 -0.007 0.000 0.285 1058 Q C -1.778 174.204 176.000 -0.030 0.000 0.982 1058 Q CA -1.140 54.636 55.803 -0.044 0.000 0.805 1058 Q CB 1.557 30.261 28.738 -0.057 0.000 1.457 1058 Q HN 0.467 nan 8.270 nan 0.000 0.394 1059 S N 1.156 116.840 115.700 -0.025 0.000 2.571 1059 S HA 0.492 4.958 4.470 -0.007 0.000 0.284 1059 S C -1.192 173.399 174.600 -0.016 0.000 1.128 1059 S CA -0.649 57.541 58.200 -0.018 0.000 0.970 1059 S CB 1.097 64.289 63.200 -0.013 0.000 1.039 1059 S HN 0.494 nan 8.310 nan 0.000 0.485 1060 L N 3.855 125.070 121.223 -0.014 0.000 2.278 1060 L HA 0.484 4.820 4.340 -0.007 0.000 0.287 1060 L C 0.246 177.112 176.870 -0.008 0.000 1.072 1060 L CA 0.051 54.885 54.840 -0.011 0.000 0.819 1060 L CB 0.730 42.783 42.059 -0.011 0.000 1.176 1060 L HN 0.585 nan 8.230 nan 0.000 0.435 1061 V N 0.000 119.910 119.914 -0.006 0.000 2.409 1061 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 1061 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 1061 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 1061 V HN 0.000 nan 8.190 nan 0.000 0.556