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_A DATA FIRST_RESID 966 DATA SEQUENCE SPITIQRSGK KYGFTLRAIR VYMGDTDVYS VHHIVWHVEE GGPAQEAGLC DATA SEQUENCE AGDLITHVNG EPVHGMVHPE VVELILKSGN KVAVTTTPFE NTQSLV 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 966 S HA 0.000 nan 4.470 nan 0.000 0.327 966 S C 0.000 174.575 174.600 -0.041 0.000 1.055 966 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 966 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 967 P HA 0.565 nan 4.420 nan 0.000 0.274 967 P C -0.913 176.357 177.300 -0.049 0.000 1.231 967 P CA -0.271 62.799 63.100 -0.050 0.000 0.790 967 P CB 0.395 32.063 31.700 -0.053 0.000 0.951 968 I N 1.706 122.238 120.570 -0.063 0.000 2.325 968 I HA 0.120 4.403 4.170 0.189 0.000 0.291 968 I C 0.770 176.839 176.117 -0.080 0.000 1.019 968 I CA -0.240 61.015 61.300 -0.075 0.000 1.302 968 I CB 0.929 38.866 38.000 -0.106 0.000 1.401 968 I HN 0.364 nan 8.210 nan 0.000 0.485 969 T N 5.503 120.023 114.554 -0.056 0.000 2.744 969 T HA 0.685 5.148 4.350 0.189 0.000 0.291 969 T C -0.322 174.358 174.700 -0.035 0.000 0.957 969 T CA -0.592 61.481 62.100 -0.044 0.000 1.002 969 T CB 0.774 69.631 68.868 -0.019 0.000 0.919 969 T HN 0.280 nan 8.240 nan 0.000 0.468 970 I N 2.341 122.885 120.570 -0.044 0.000 2.474 970 I HA 0.413 4.696 4.170 0.189 0.000 0.294 970 I C 0.010 176.226 176.117 0.165 0.000 1.005 970 I CA -0.987 60.326 61.300 0.023 0.000 1.113 970 I CB 2.089 40.052 38.000 -0.060 0.000 1.289 970 I HN 0.503 nan 8.210 nan 0.000 0.436 971 Q N 5.505 125.435 119.800 0.216 0.000 2.340 971 Q HA 0.530 4.983 4.340 0.189 0.000 0.268 971 Q C -1.071 175.050 176.000 0.202 0.000 1.031 971 Q CA -0.948 54.991 55.803 0.226 0.000 0.804 971 Q CB 3.228 32.033 28.738 0.111 0.000 1.286 971 Q HN 0.623 nan 8.270 nan 0.000 0.448 972 R N -0.369 120.195 120.500 0.107 0.000 2.637 972 R HA 0.513 4.966 4.340 0.189 0.000 0.291 972 R C 0.195 176.458 176.300 -0.063 0.000 0.963 972 R CA -0.527 55.533 56.100 -0.067 0.000 0.901 972 R CB 1.200 31.251 30.300 -0.415 0.000 1.160 972 R HN 0.645 nan 8.270 nan 0.000 0.457 973 S N 0.579 116.250 115.700 -0.049 0.000 2.505 973 S HA 0.208 4.792 4.470 0.189 0.000 0.216 973 S C 0.825 175.393 174.600 -0.053 0.000 1.018 973 S CA 0.031 58.209 58.200 -0.037 0.000 0.911 973 S CB 0.572 63.763 63.200 -0.016 0.000 0.818 973 S HN 0.749 nan 8.310 nan 0.000 0.497 974 G N 1.039 109.794 108.800 -0.074 0.000 2.795 974 G HA2 0.473 4.546 3.960 0.189 0.000 0.267 974 G HA3 0.473 4.546 3.960 0.189 0.000 0.267 974 G C 0.196 175.024 174.900 -0.120 0.000 1.362 974 G CA -0.786 44.269 45.100 -0.076 0.000 1.048 974 G HN 0.164 nan 8.290 nan 0.000 0.547 975 K N -0.618 119.720 120.400 -0.102 0.000 2.148 975 K HA 0.036 4.469 4.320 0.189 0.000 0.204 975 K C 0.608 177.100 176.600 -0.179 0.000 1.050 975 K CA 1.038 57.254 56.287 -0.118 0.000 0.942 975 K CB 0.010 32.465 32.500 -0.075 0.000 0.724 975 K HN 0.177 nan 8.250 nan 0.000 0.446 976 K N -1.003 119.290 120.400 -0.178 0.000 2.395 976 K HA 0.204 4.638 4.320 0.189 0.000 0.247 976 K C -0.250 176.223 176.600 -0.210 0.000 0.973 976 K CA -0.660 55.510 56.287 -0.195 0.000 0.828 976 K CB 1.208 33.658 32.500 -0.083 0.000 1.272 976 K HN -0.170 nan 8.250 nan 0.000 0.439 977 Y N 0.264 120.567 120.300 0.005 0.000 2.516 977 Y HA 0.056 4.702 4.550 0.160 0.000 0.291 977 Y C 1.392 177.384 175.900 0.154 0.000 1.131 977 Y CA 1.102 59.267 58.100 0.108 0.000 1.281 977 Y CB 0.251 38.851 38.460 0.234 0.000 1.013 977 Y HN 1.017 nan 8.280 nan 0.000 0.554 978 G N 0.514 109.433 108.800 0.198 0.000 2.212 978 G HA2 -0.269 3.804 3.960 0.189 0.000 0.255 978 G HA3 -0.269 3.804 3.960 0.189 0.000 0.255 978 G C -0.276 174.793 174.900 0.282 0.000 1.062 978 G CA 0.228 45.438 45.100 0.184 0.000 0.815 978 G HN 0.451 nan 8.290 nan 0.000 0.497 979 F N -1.560 118.466 119.950 0.126 0.000 2.613 979 F HA 0.845 5.509 4.527 0.228 0.000 0.310 979 F C -0.335 175.569 175.800 0.174 0.000 1.085 979 F CA -1.158 56.910 58.000 0.113 0.000 0.945 979 F CB 1.257 40.296 39.000 0.065 0.000 1.298 979 F HN 0.065 nan 8.300 nan 0.000 0.455 980 T N 3.865 118.630 114.554 0.352 0.000 2.797 980 T HA 0.564 5.027 4.350 0.189 0.000 0.279 980 T C -0.638 174.299 174.700 0.395 0.000 0.991 980 T CA -0.496 61.776 62.100 0.287 0.000 0.979 980 T CB 1.389 70.480 68.868 0.372 0.000 0.943 980 T HN 0.597 nan 8.240 nan 0.000 0.444 981 L N 3.358 124.762 121.223 0.302 0.000 2.325 981 L HA 0.655 5.109 4.340 0.189 0.000 0.278 981 L C 0.296 177.366 176.870 0.334 0.000 1.023 981 L CA -0.777 54.291 54.840 0.380 0.000 0.811 981 L CB 1.396 43.655 42.059 0.335 0.000 1.249 981 L HN 0.434 nan 8.230 nan 0.000 0.431 982 R N 1.509 122.147 120.500 0.231 0.000 2.837 982 R HA 0.751 5.204 4.340 0.189 0.000 0.271 982 R C -1.216 175.119 176.300 0.058 0.000 0.993 982 R CA -0.878 55.198 56.100 -0.039 0.000 0.931 982 R CB 2.211 32.320 30.300 -0.318 0.000 1.206 982 R HN 0.644 nan 8.270 nan 0.000 0.474 983 A N 2.637 125.413 122.820 -0.073 0.000 2.304 983 A HA 0.664 5.097 4.320 0.189 0.000 0.323 983 A C -0.259 177.249 177.584 -0.127 0.000 1.195 983 A CA -0.675 51.323 52.037 -0.065 0.000 0.826 983 A CB 0.322 19.303 19.000 -0.032 0.000 1.184 983 A HN 0.696 nan 8.150 nan 0.000 0.496 984 I N -0.808 119.703 120.570 -0.097 0.000 2.689 984 I HA 0.675 4.958 4.170 0.189 0.000 0.299 984 I C -0.268 175.830 176.117 -0.030 0.000 1.059 984 I CA -0.995 60.265 61.300 -0.067 0.000 1.055 984 I CB 2.053 40.040 38.000 -0.022 0.000 1.243 984 I HN 0.535 nan 8.210 nan 0.000 0.425 985 R N 3.786 124.251 120.500 -0.059 0.000 2.254 985 R HA 0.616 5.069 4.340 0.189 0.000 0.318 985 R C -1.184 175.126 176.300 0.017 0.000 1.031 985 R CA -0.823 55.213 56.100 -0.107 0.000 0.905 985 R CB 2.013 32.051 30.300 -0.436 0.000 1.050 985 R HN 0.519 nan 8.270 nan 0.000 0.456 986 V N 5.343 125.308 119.914 0.085 0.000 2.313 986 V HA 0.210 4.444 4.120 0.189 0.000 0.278 986 V C -0.648 175.498 176.094 0.088 0.000 1.017 986 V CA -0.718 61.656 62.300 0.123 0.000 0.823 986 V CB 0.344 32.239 31.823 0.121 0.000 1.010 986 V HN 0.609 nan 8.190 nan 0.000 0.443 987 Y N 4.195 124.566 120.300 0.118 0.000 2.304 987 Y HA 0.414 5.076 4.550 0.187 0.000 0.327 987 Y C 0.729 176.684 175.900 0.091 0.000 1.209 987 Y CA -0.575 57.603 58.100 0.130 0.000 1.299 987 Y CB 1.043 39.551 38.460 0.080 0.000 1.249 987 Y HN 0.380 nan 8.280 nan 0.000 0.519 988 M N 3.212 122.949 119.600 0.228 0.000 2.077 988 M HA 0.202 4.796 4.480 0.189 0.000 0.348 988 M C 0.964 177.342 176.300 0.130 0.000 1.252 988 M CA -0.146 55.238 55.300 0.139 0.000 1.096 988 M CB -0.120 32.537 32.600 0.095 0.000 1.568 988 M HN 1.006 nan 8.290 nan 0.000 0.456 989 G N 4.302 113.160 108.800 0.096 0.000 2.665 989 G HA2 -0.365 3.708 3.960 0.189 0.000 0.326 989 G HA3 -0.365 3.708 3.960 0.189 0.000 0.326 989 G C 0.458 175.397 174.900 0.065 0.000 1.231 989 G CA 1.033 46.174 45.100 0.068 0.000 0.992 989 G HN 0.682 nan 8.290 nan 0.000 0.549 990 D N 0.895 121.326 120.400 0.052 0.000 2.363 990 D HA 0.340 5.093 4.640 0.189 0.000 0.214 990 D C 1.519 177.847 176.300 0.046 0.000 1.093 990 D CA 1.256 55.276 54.000 0.034 0.000 0.837 990 D CB -0.029 40.784 40.800 0.022 0.000 0.948 990 D HN 0.725 nan 8.370 nan 0.000 0.507 991 T N -3.192 111.414 114.554 0.087 0.000 2.862 991 T HA 0.238 4.701 4.350 0.189 0.000 0.276 991 T C 0.664 175.484 174.700 0.199 0.000 0.974 991 T CA -0.704 61.463 62.100 0.112 0.000 0.966 991 T CB 1.347 70.279 68.868 0.107 0.000 1.072 991 T HN -0.227 nan 8.240 nan 0.000 0.538 992 D N 0.406 120.936 120.400 0.217 0.000 2.358 992 D HA 0.207 4.961 4.640 0.189 0.000 0.224 992 D C 0.003 176.559 176.300 0.427 0.000 1.123 992 D CA 0.027 54.249 54.000 0.370 0.000 0.833 992 D CB 0.118 41.058 40.800 0.233 0.000 0.946 992 D HN 0.303 nan 8.370 nan 0.000 0.505 993 V N 2.066 122.144 119.914 0.274 0.000 2.530 993 V HA 0.212 4.446 4.120 0.189 0.000 0.282 993 V C -0.145 175.975 176.094 0.043 0.000 1.048 993 V CA -0.305 62.051 62.300 0.094 0.000 0.997 993 V CB 0.127 31.975 31.823 0.041 0.000 0.987 993 V HN 0.109 nan 8.190 nan 0.000 0.477 994 Y N 2.131 122.276 120.300 -0.258 0.000 2.615 994 Y HA 0.844 5.506 4.550 0.188 0.000 0.341 994 Y C -0.330 175.433 175.900 -0.227 0.000 1.089 994 Y CA -1.191 56.658 58.100 -0.418 0.000 1.049 994 Y CB 1.616 39.422 38.460 -1.089 0.000 1.296 994 Y HN 0.529 nan 8.280 nan 0.000 0.470 995 S N 0.638 116.340 115.700 0.004 0.000 2.536 995 S HA 0.773 5.356 4.470 0.189 0.000 0.298 995 S C -1.355 173.259 174.600 0.022 0.000 1.083 995 S CA -0.840 57.336 58.200 -0.041 0.000 0.995 995 S CB 1.668 64.887 63.200 0.032 0.000 1.058 995 S HN 0.722 nan 8.310 nan 0.000 0.488 996 V N 2.998 122.810 119.914 -0.169 0.000 2.465 996 V HA 0.437 4.671 4.120 0.189 0.000 0.279 996 V C -0.566 175.187 176.094 -0.569 0.000 1.045 996 V CA -0.243 61.929 62.300 -0.214 0.000 0.938 996 V CB 0.374 32.098 31.823 -0.165 0.000 0.986 996 V HN 0.957 nan 8.190 nan 0.000 0.467 997 H N 2.346 121.281 119.070 -0.226 0.000 2.747 997 H HA 0.592 5.258 4.556 0.184 0.000 0.371 997 H C -0.657 174.454 175.328 -0.362 0.000 1.161 997 H CA -0.716 55.204 56.048 -0.213 0.000 1.167 997 H CB 1.538 31.277 29.762 -0.037 0.000 1.732 997 H HN 0.639 nan 8.280 nan 0.000 0.544 998 H N 1.875 121.058 119.070 0.188 0.000 2.638 998 H HA 0.278 4.941 4.556 0.178 0.000 0.303 998 H C -0.477 174.963 175.328 0.187 0.000 1.034 998 H CA -0.319 55.830 56.048 0.167 0.000 1.225 998 H CB 1.352 31.196 29.762 0.137 0.000 1.394 998 H HN 0.431 nan 8.280 nan 0.000 0.477 999 I N 3.063 123.792 120.570 0.266 0.000 2.460 999 I HA 0.157 4.441 4.170 0.189 0.000 0.298 999 I C -0.225 176.085 176.117 0.322 0.000 0.989 999 I CA -0.954 60.503 61.300 0.262 0.000 1.173 999 I CB 1.256 39.402 38.000 0.243 0.000 1.338 999 I HN 0.182 nan 8.210 nan 0.000 0.456 1000 V N 8.542 128.626 119.914 0.283 0.000 2.381 1000 V HA -0.050 4.184 4.120 0.189 0.000 0.257 1000 V C 0.761 177.072 176.094 0.362 0.000 1.057 1000 V CA 0.215 62.696 62.300 0.301 0.000 1.013 1000 V CB 0.258 32.140 31.823 0.100 0.000 1.069 1000 V HN 0.892 nan 8.190 nan 0.000 0.484 1001 W N 4.783 126.198 121.300 0.192 0.000 2.523 1001 W HA 0.069 4.788 4.660 0.097 0.000 0.278 1001 W C 0.671 177.317 176.519 0.212 0.000 1.236 1001 W CA 0.746 58.192 57.345 0.168 0.000 1.306 1001 W CB 0.436 29.987 29.460 0.151 0.000 1.101 1001 W HN 0.724 nan 8.180 nan 0.000 0.577 1002 H N -1.109 118.042 119.070 0.135 0.000 3.038 1002 H HA 0.374 5.006 4.556 0.127 0.000 0.362 1002 H C -1.750 173.636 175.328 0.096 0.000 1.167 1002 H CA -0.493 55.552 56.048 -0.004 0.000 1.197 1002 H CB 1.659 31.404 29.762 -0.029 0.000 1.840 1002 H HN -0.289 nan 8.280 nan 0.000 0.540 1003 V N 4.345 123.931 119.914 -0.546 0.000 2.444 1003 V HA 0.234 4.468 4.120 0.189 0.000 0.294 1003 V C -0.266 175.479 176.094 -0.581 0.000 1.022 1003 V CA -0.837 61.254 62.300 -0.348 0.000 0.850 1003 V CB 1.550 33.243 31.823 -0.216 0.000 0.992 1003 V HN 0.812 nan 8.190 nan 0.000 0.426 1004 E N 2.905 122.944 120.200 -0.270 0.000 2.324 1004 E HA 0.389 4.852 4.350 0.189 0.000 0.271 1004 E C 0.498 177.053 176.600 -0.074 0.000 1.028 1004 E CA 0.011 56.342 56.400 -0.115 0.000 0.890 1004 E CB 0.732 30.475 29.700 0.071 0.000 1.004 1004 E HN 0.854 nan 8.360 nan 0.000 0.431 1005 E N 1.844 122.010 120.200 -0.056 0.000 2.417 1005 E HA 0.236 4.699 4.350 0.189 0.000 0.261 1005 E C 1.077 177.673 176.600 -0.007 0.000 1.000 1005 E CA 0.252 56.632 56.400 -0.034 0.000 0.919 1005 E CB 0.101 29.791 29.700 -0.017 0.000 0.955 1005 E HN 0.795 nan 8.360 nan 0.000 0.455 1006 G N 1.477 110.272 108.800 -0.008 0.000 2.179 1006 G HA2 -0.053 4.020 3.960 0.189 0.000 0.260 1006 G HA3 -0.053 4.020 3.960 0.189 0.000 0.260 1006 G C 0.868 175.776 174.900 0.014 0.000 0.977 1006 G CA 0.708 45.810 45.100 0.003 0.000 0.641 1006 G HN 1.647 nan 8.290 nan 0.000 0.533 1007 G N -0.285 108.527 108.800 0.019 0.000 2.522 1007 G HA2 0.628 4.701 3.960 0.189 0.000 0.304 1007 G HA3 0.628 4.701 3.960 0.189 0.000 0.304 1007 G C -0.596 174.337 174.900 0.056 0.000 1.210 1007 G CA -0.372 44.754 45.100 0.043 0.000 0.960 1007 G HN 0.057 nan 8.290 nan 0.000 0.497 1008 P HA -0.102 nan 4.420 nan 0.000 0.215 1008 P C 2.085 179.454 177.300 0.115 0.000 1.153 1008 P CA 2.108 65.277 63.100 0.116 0.000 0.853 1008 P CB 0.148 31.958 31.700 0.183 0.000 0.788 1009 A N -0.179 122.734 122.820 0.154 0.000 1.902 1009 A HA -0.256 4.177 4.320 0.189 0.000 0.217 1009 A C 2.426 179.990 177.584 -0.033 0.000 1.181 1009 A CA 1.571 53.646 52.037 0.063 0.000 0.623 1009 A CB -1.451 17.628 19.000 0.133 0.000 0.818 1009 A HN 0.147 nan 8.150 nan 0.000 0.443 1010 Q N -0.105 119.681 119.800 -0.023 0.000 2.050 1010 Q HA -0.225 4.228 4.340 0.189 0.000 0.202 1010 Q C 1.862 177.833 176.000 -0.048 0.000 0.980 1010 Q CA 2.012 57.777 55.803 -0.063 0.000 0.840 1010 Q CB -0.222 28.481 28.738 -0.057 0.000 0.898 1010 Q HN 0.798 nan 8.270 nan 0.000 0.424 1011 E N -0.202 119.988 120.200 -0.017 0.000 2.153 1011 E HA -0.147 4.316 4.350 0.189 0.000 0.194 1011 E C 1.697 178.287 176.600 -0.017 0.000 0.988 1011 E CA 0.841 57.235 56.400 -0.011 0.000 0.811 1011 E CB -0.046 29.658 29.700 0.007 0.000 0.746 1011 E HN 0.411 nan 8.360 nan 0.000 0.466 1012 A N 0.198 123.006 122.820 -0.021 0.000 2.167 1012 A HA 0.177 4.611 4.320 0.189 0.000 0.214 1012 A C 1.778 179.326 177.584 -0.060 0.000 1.151 1012 A CA 1.025 53.041 52.037 -0.034 0.000 0.735 1012 A CB -0.088 18.890 19.000 -0.036 0.000 0.802 1012 A HN 0.352 nan 8.150 nan 0.000 0.467 1013 G N -2.065 106.688 108.800 -0.078 0.000 2.148 1013 G HA2 -0.124 3.949 3.960 0.189 0.000 0.203 1013 G HA3 -0.124 3.949 3.960 0.189 0.000 0.203 1013 G C -0.037 174.773 174.900 -0.150 0.000 0.993 1013 G CA 0.056 45.099 45.100 -0.094 0.000 0.661 1013 G HN 0.635 nan 8.290 nan 0.000 0.518 1014 L N 1.281 122.392 121.223 -0.187 0.000 2.380 1014 L HA 0.682 5.135 4.340 0.189 0.000 0.273 1014 L C 0.485 177.170 176.870 -0.308 0.000 1.138 1014 L CA -0.110 54.572 54.840 -0.262 0.000 0.832 1014 L CB 0.839 42.687 42.059 -0.352 0.000 1.124 1014 L HN 0.286 nan 8.230 nan 0.000 0.454 1015 C N 3.727 122.786 119.300 -0.402 0.000 2.563 1015 C HA 0.772 5.345 4.460 0.189 0.000 0.314 1015 C C 0.358 175.087 174.990 -0.434 0.000 1.199 1015 C CA -1.323 57.328 59.018 -0.612 0.000 1.564 1015 C CB 1.056 27.961 27.740 -1.392 0.000 2.173 1015 C HN 0.988 nan 8.230 nan 0.000 0.485 1016 A N 1.652 124.276 122.820 -0.326 0.000 2.520 1016 A HA 0.503 4.936 4.320 0.189 0.000 0.245 1016 A C 1.309 178.890 177.584 -0.005 0.000 1.072 1016 A CA 0.963 52.928 52.037 -0.120 0.000 0.761 1016 A CB -0.610 18.318 19.000 -0.120 0.000 1.004 1016 A HN 2.305 nan 8.150 nan 0.000 0.499 1017 G N 2.096 110.968 108.800 0.120 0.000 2.238 1017 G HA2 -0.174 3.900 3.960 0.189 0.000 0.217 1017 G HA3 -0.174 3.900 3.960 0.189 0.000 0.217 1017 G C -0.023 175.008 174.900 0.218 0.000 0.996 1017 G CA 0.134 45.368 45.100 0.223 0.000 0.632 1017 G HN 0.780 nan 8.290 nan 0.000 0.503 1018 D N 0.821 121.304 120.400 0.139 0.000 2.449 1018 D HA 0.422 5.175 4.640 0.189 0.000 0.236 1018 D C 0.857 177.232 176.300 0.125 0.000 1.149 1018 D CA 0.409 54.477 54.000 0.113 0.000 0.878 1018 D CB 0.771 41.568 40.800 -0.004 0.000 1.198 1018 D HN 0.332 nan 8.370 nan 0.000 0.446 1019 L N 2.466 123.765 121.223 0.125 0.000 2.307 1019 L HA 0.421 4.874 4.340 0.189 0.000 0.284 1019 L C 0.245 177.201 176.870 0.144 0.000 1.023 1019 L CA -0.796 54.136 54.840 0.152 0.000 0.810 1019 L CB 1.268 43.414 42.059 0.145 0.000 1.231 1019 L HN 0.167 nan 8.230 nan 0.000 0.423 1020 I N 2.135 122.811 120.570 0.175 0.000 2.325 1020 I HA 0.106 4.389 4.170 0.189 0.000 0.291 1020 I C 1.183 177.400 176.117 0.168 0.000 1.019 1020 I CA 0.018 61.404 61.300 0.143 0.000 1.302 1020 I CB 1.719 39.795 38.000 0.126 0.000 1.401 1020 I HN 0.739 nan 8.210 nan 0.000 0.485 1021 T N 0.911 115.561 114.554 0.159 0.000 3.000 1021 T HA 0.199 4.663 4.350 0.189 0.000 0.248 1021 T C 0.360 175.005 174.700 -0.091 0.000 1.034 1021 T CA 0.307 62.473 62.100 0.110 0.000 1.060 1021 T CB 0.067 69.066 68.868 0.217 0.000 0.983 1021 T HN 0.550 nan 8.240 nan 0.000 0.482 1022 H N -0.639 118.455 119.070 0.039 0.000 2.996 1022 H HA 0.717 5.385 4.556 0.186 0.000 0.368 1022 H C -1.589 173.737 175.328 -0.004 0.000 1.185 1022 H CA -0.790 55.268 56.048 0.016 0.000 1.160 1022 H CB 2.282 32.051 29.762 0.012 0.000 1.820 1022 H HN 0.033 nan 8.280 nan 0.000 0.547 1023 V N 2.928 122.906 119.914 0.108 0.000 2.409 1023 V HA 0.207 4.440 4.120 0.189 0.000 0.290 1023 V C -0.203 175.920 176.094 0.048 0.000 1.017 1023 V CA -1.011 61.318 62.300 0.047 0.000 0.841 1023 V CB 1.129 32.957 31.823 0.009 0.000 1.003 1023 V HN 0.947 nan 8.190 nan 0.000 0.426 1024 N N 4.151 122.870 118.700 0.031 0.000 2.727 1024 N HA -0.219 4.634 4.740 0.189 0.000 0.249 1024 N C 1.245 176.778 175.510 0.038 0.000 1.048 1024 N CA 1.537 54.601 53.050 0.022 0.000 0.714 1024 N CB -1.028 37.470 38.487 0.019 0.000 0.959 1024 N HN 1.530 nan 8.380 nan 0.000 0.544 1025 G N -0.672 108.161 108.800 0.056 0.000 2.184 1025 G HA2 -0.368 3.706 3.960 0.189 0.000 0.264 1025 G HA3 -0.368 3.706 3.960 0.189 0.000 0.264 1025 G C -0.143 174.871 174.900 0.190 0.000 0.975 1025 G CA 0.678 45.818 45.100 0.067 0.000 0.642 1025 G HN 0.644 nan 8.290 nan 0.000 0.536 1026 E N 2.076 122.370 120.200 0.156 0.000 2.167 1026 E HA 0.419 4.882 4.350 0.189 0.000 0.284 1026 E C -2.103 174.535 176.600 0.063 0.000 1.016 1026 E CA -2.248 54.218 56.400 0.110 0.000 0.817 1026 E CB 1.321 31.048 29.700 0.044 0.000 1.080 1026 E HN 0.208 nan 8.360 nan 0.000 0.397 1027 P HA -0.054 nan 4.420 nan 0.000 0.271 1027 P C 0.489 177.696 177.300 -0.155 0.000 1.216 1027 P CA 0.053 62.951 63.100 -0.336 0.000 0.776 1027 P CB 1.100 32.654 31.700 -0.244 0.000 0.881 1028 V N -0.766 119.054 119.914 -0.156 0.000 3.542 1028 V HA 0.111 4.344 4.120 0.189 0.000 0.296 1028 V C 1.055 177.161 176.094 0.020 0.000 1.364 1028 V CA -0.088 62.163 62.300 -0.081 0.000 1.118 1028 V CB -1.546 30.184 31.823 -0.154 0.000 0.972 1028 V HN 0.608 nan 8.190 nan 0.000 0.430 1029 H N 1.797 120.825 119.070 -0.070 0.000 2.886 1029 H HA 0.368 5.037 4.556 0.188 0.000 0.329 1029 H C 1.353 176.656 175.328 -0.042 0.000 1.044 1029 H CA 1.475 57.488 56.048 -0.058 0.000 1.456 1029 H CB 1.088 30.802 29.762 -0.079 0.000 1.464 1029 H HN 0.592 nan 8.280 nan 0.000 0.573 1030 G N 4.120 112.534 108.800 -0.643 0.000 2.176 1030 G HA2 -0.252 3.821 3.960 0.189 0.000 0.253 1030 G HA3 -0.252 3.821 3.960 0.189 0.000 0.253 1030 G C 0.286 175.089 174.900 -0.162 0.000 0.979 1030 G CA 0.345 45.190 45.100 -0.425 0.000 0.641 1030 G HN 0.599 nan 8.290 nan 0.000 0.530 1031 M N 1.052 120.616 119.600 -0.061 0.000 2.367 1031 M HA 0.577 5.170 4.480 0.189 0.000 0.339 1031 M C 0.977 177.343 176.300 0.110 0.000 1.177 1031 M CA -0.869 54.429 55.300 -0.003 0.000 1.068 1031 M CB 2.008 34.574 32.600 -0.058 0.000 1.602 1031 M HN 0.366 nan 8.290 nan 0.000 0.457 1032 V N -1.129 118.830 119.914 0.076 0.000 3.036 1032 V HA 0.202 4.436 4.120 0.189 0.000 0.308 1032 V C 1.072 177.284 176.094 0.197 0.000 1.070 1032 V CA -0.339 62.048 62.300 0.144 0.000 1.056 1032 V CB 0.911 32.780 31.823 0.077 0.000 1.084 1032 V HN 0.992 nan 8.190 nan 0.000 0.471 1033 H N 3.130 122.305 119.070 0.176 0.000 2.289 1033 H HA -0.083 4.564 4.556 0.151 0.000 0.294 1033 H C -0.709 174.642 175.328 0.039 0.000 1.095 1033 H CA 3.439 59.572 56.048 0.141 0.000 1.256 1033 H CB -1.066 28.755 29.762 0.099 0.000 1.359 1033 H HN 0.660 nan 8.280 nan 0.000 0.487 1034 P HA -0.103 nan 4.420 nan 0.000 0.220 1034 P C 0.895 178.125 177.300 -0.118 0.000 1.148 1034 P CA 1.615 64.651 63.100 -0.107 0.000 0.803 1034 P CB 0.097 31.801 31.700 0.007 0.000 0.782 1035 E N -0.244 119.904 120.200 -0.086 0.000 2.107 1035 E HA -0.071 4.393 4.350 0.189 0.000 0.191 1035 E C 2.093 178.614 176.600 -0.131 0.000 0.982 1035 E CA 0.797 57.146 56.400 -0.085 0.000 0.809 1035 E CB -0.371 29.294 29.700 -0.058 0.000 0.756 1035 E HN 0.038 nan 8.360 nan 0.000 0.459 1036 V N 0.777 120.567 119.914 -0.206 0.000 2.358 1036 V HA -0.210 4.024 4.120 0.189 0.000 0.246 1036 V C 2.296 178.275 176.094 -0.191 0.000 1.047 1036 V CA 1.150 63.299 62.300 -0.251 0.000 1.035 1036 V CB -0.305 31.243 31.823 -0.458 0.000 0.658 1036 V HN 0.132 nan 8.190 nan 0.000 0.452 1037 V N 0.168 119.932 119.914 -0.250 0.000 2.332 1037 V HA -0.273 3.961 4.120 0.189 0.000 0.248 1037 V C 2.601 178.629 176.094 -0.110 0.000 1.055 1037 V CA 2.313 64.490 62.300 -0.204 0.000 1.038 1037 V CB -0.605 31.046 31.823 -0.287 0.000 0.651 1037 V HN 0.599 nan 8.190 nan 0.000 0.450 1038 E N 0.381 120.522 120.200 -0.098 0.000 2.077 1038 E HA -0.176 4.287 4.350 0.189 0.000 0.193 1038 E C 2.048 178.626 176.600 -0.036 0.000 0.989 1038 E CA 1.394 57.761 56.400 -0.055 0.000 0.800 1038 E CB -0.406 29.264 29.700 -0.050 0.000 0.746 1038 E HN 0.546 nan 8.360 nan 0.000 0.452 1039 L N -0.041 121.154 121.223 -0.046 0.000 2.042 1039 L HA -0.181 4.272 4.340 0.189 0.000 0.210 1039 L C 2.494 179.365 176.870 0.002 0.000 1.076 1039 L CA 1.267 56.092 54.840 -0.025 0.000 0.749 1039 L CB -0.443 41.593 42.059 -0.039 0.000 0.893 1039 L HN 0.224 nan 8.230 nan 0.000 0.432 1040 I N -0.689 119.882 120.570 0.003 0.000 2.252 1040 I HA -0.300 3.983 4.170 0.189 0.000 0.245 1040 I C 2.476 178.653 176.117 0.101 0.000 1.102 1040 I CA 0.896 62.229 61.300 0.055 0.000 1.385 1040 I CB -0.182 37.848 38.000 0.050 0.000 1.064 1040 I HN 0.193 nan 8.210 nan 0.000 0.414 1041 L N 1.818 123.069 121.223 0.047 0.000 2.017 1041 L HA -0.229 4.225 4.340 0.189 0.000 0.208 1041 L C 2.523 179.417 176.870 0.041 0.000 1.073 1041 L CA 1.976 56.840 54.840 0.039 0.000 0.745 1041 L CB -0.633 41.425 42.059 -0.001 0.000 0.894 1041 L HN 0.253 nan 8.230 nan 0.000 0.432 1042 K N -1.906 118.510 120.400 0.027 0.000 2.439 1042 K HA -0.053 4.380 4.320 0.189 0.000 0.197 1042 K C 1.970 178.594 176.600 0.039 0.000 1.041 1042 K CA 1.178 57.479 56.287 0.024 0.000 0.970 1042 K CB -0.302 32.204 32.500 0.010 0.000 0.773 1042 K HN 0.232 nan 8.250 nan 0.000 0.479 1043 S N 0.060 115.797 115.700 0.063 0.000 2.481 1043 S HA 0.107 4.690 4.470 0.189 0.000 0.231 1043 S C 1.023 175.682 174.600 0.099 0.000 0.996 1043 S CA 0.759 59.005 58.200 0.078 0.000 0.942 1043 S CB -0.754 62.500 63.200 0.090 0.000 0.768 1043 S HN 0.806 nan 8.310 nan 0.000 0.520 1044 G N 1.896 110.754 108.800 0.098 0.000 2.539 1044 G HA2 -0.356 3.717 3.960 0.189 0.000 0.256 1044 G HA3 -0.356 3.717 3.960 0.189 0.000 0.256 1044 G C 0.141 175.113 174.900 0.120 0.000 1.233 1044 G CA 0.202 45.348 45.100 0.076 0.000 0.936 1044 G HN 0.688 nan 8.290 nan 0.000 0.571 1045 N N 0.197 118.940 118.700 0.073 0.000 2.521 1045 N HA 0.258 5.112 4.740 0.189 0.000 0.188 1045 N C 0.300 175.925 175.510 0.192 0.000 1.146 1045 N CA 1.277 54.358 53.050 0.052 0.000 0.893 1045 N CB 0.298 38.787 38.487 0.003 0.000 0.975 1045 N HN 0.642 nan 8.380 nan 0.000 0.451 1046 K N -0.361 120.184 120.400 0.242 0.000 2.468 1046 K HA 0.636 5.070 4.320 0.189 0.000 0.252 1046 K C -1.438 175.260 176.600 0.163 0.000 0.932 1046 K CA -0.912 55.502 56.287 0.212 0.000 0.794 1046 K CB 2.316 34.879 32.500 0.106 0.000 1.241 1046 K HN -0.004 nan 8.250 nan 0.000 0.428 1047 V N 0.374 120.308 119.914 0.034 0.000 2.932 1047 V HA 0.840 5.073 4.120 0.189 0.000 0.307 1047 V C -1.516 174.519 176.094 -0.099 0.000 1.147 1047 V CA -0.639 61.613 62.300 -0.080 0.000 0.951 1047 V CB 2.117 33.789 31.823 -0.251 0.000 1.031 1047 V HN 1.123 nan 8.190 nan 0.000 0.426 1048 A N 5.568 128.352 122.820 -0.061 0.000 2.273 1048 A HA 0.795 5.229 4.320 0.189 0.000 0.315 1048 A C -0.667 176.885 177.584 -0.053 0.000 1.256 1048 A CA -0.254 51.750 52.037 -0.056 0.000 0.851 1048 A CB 1.208 20.190 19.000 -0.031 0.000 1.172 1048 A HN 1.767 nan 8.150 nan 0.000 0.508 1049 V N 0.957 120.825 119.914 -0.077 0.000 2.448 1049 V HA 0.757 4.990 4.120 0.189 0.000 0.295 1049 V C -0.123 175.950 176.094 -0.035 0.000 1.025 1049 V CA -0.384 61.882 62.300 -0.056 0.000 0.859 1049 V CB 1.055 32.808 31.823 -0.116 0.000 0.988 1049 V HN 0.660 nan 8.190 nan 0.000 0.431 1050 T N 4.638 119.208 114.554 0.026 0.000 2.771 1050 T HA 0.647 5.110 4.350 0.189 0.000 0.291 1050 T C 0.411 175.156 174.700 0.075 0.000 0.954 1050 T CA 0.061 62.183 62.100 0.038 0.000 1.045 1050 T CB 1.079 69.960 68.868 0.023 0.000 0.917 1050 T HN 1.169 nan 8.240 nan 0.000 0.484 1051 T N -0.588 113.992 114.554 0.043 0.000 2.926 1051 T HA 0.790 5.254 4.350 0.189 0.000 0.289 1051 T C -0.151 174.592 174.700 0.071 0.000 1.054 1051 T CA -0.964 61.169 62.100 0.056 0.000 1.015 1051 T CB 1.715 70.589 68.868 0.010 0.000 1.167 1051 T HN 0.563 nan 8.240 nan 0.000 0.526 1052 T N -0.354 114.251 114.554 0.084 0.000 2.855 1052 T HA 0.671 5.134 4.350 0.189 0.000 0.281 1052 T C -2.868 171.887 174.700 0.092 0.000 1.007 1052 T CA -2.028 60.120 62.100 0.079 0.000 1.009 1052 T CB 1.041 69.955 68.868 0.078 0.000 0.983 1052 T HN 0.592 nan 8.240 nan 0.000 0.455 1053 P HA 0.132 nan 4.420 nan 0.000 0.266 1053 P C -0.147 177.261 177.300 0.179 0.000 1.195 1053 P CA -0.368 62.816 63.100 0.141 0.000 0.768 1053 P CB 0.165 31.911 31.700 0.076 0.000 0.838 1054 F N 0.336 120.288 119.950 0.004 0.000 2.368 1054 F HA 0.542 5.191 4.527 0.202 0.000 0.308 1054 F C -0.028 175.775 175.800 0.004 0.000 1.198 1054 F CA -1.155 56.850 58.000 0.009 0.000 1.130 1054 F CB 0.412 39.415 39.000 0.005 0.000 1.300 1054 F HN 0.298 nan 8.300 nan 0.000 0.537 1055 E N 1.044 120.988 120.200 -0.428 0.000 2.265 1055 E HA 0.122 4.585 4.350 0.189 0.000 0.262 1055 E C -1.217 175.097 176.600 -0.476 0.000 0.889 1055 E CA -0.690 55.390 56.400 -0.532 0.000 0.789 1055 E CB 0.991 30.564 29.700 -0.213 0.000 1.221 1055 E HN 0.655 nan 8.360 nan 0.000 0.414 1056 N N 2.728 121.068 118.700 -0.600 0.000 3.243 1056 N HA 0.035 4.888 4.740 0.189 0.000 0.310 1056 N C -1.225 174.216 175.510 -0.115 0.000 1.313 1056 N CA 0.215 53.144 53.050 -0.202 0.000 1.204 1056 N CB 0.068 38.517 38.487 -0.065 0.000 1.483 1056 N HN 0.182 nan 8.380 nan 0.000 0.553 1057 T N 1.804 116.298 114.554 -0.100 0.000 2.853 1057 T HA 0.281 4.745 4.350 0.189 0.000 0.317 1057 T C -0.340 174.347 174.700 -0.022 0.000 1.059 1057 T CA -0.593 61.471 62.100 -0.059 0.000 0.954 1057 T CB 0.496 69.325 68.868 -0.065 0.000 0.994 1057 T HN 0.417 nan 8.240 nan 0.000 0.479 1058 Q N 0.972 120.766 119.800 -0.011 0.000 2.416 1058 Q HA 0.817 5.270 4.340 0.189 0.000 0.281 1058 Q C -1.537 174.465 176.000 0.003 0.000 1.067 1058 Q CA -1.103 54.702 55.803 0.004 0.000 0.809 1058 Q CB 2.004 30.750 28.738 0.013 0.000 1.418 1058 Q HN 0.334 nan 8.270 nan 0.000 0.411 1059 S N 0.946 116.651 115.700 0.007 0.000 2.540 1059 S HA 0.479 5.062 4.470 0.189 0.000 0.275 1059 S C -1.197 173.409 174.600 0.010 0.000 1.123 1059 S CA -0.676 57.528 58.200 0.006 0.000 0.907 1059 S CB 1.219 64.421 63.200 0.004 0.000 1.081 1059 S HN 0.502 nan 8.310 nan 0.000 0.476 1060 L N 3.421 124.649 121.223 0.008 0.000 2.315 1060 L HA 0.472 4.925 4.340 0.189 0.000 0.283 1060 L C 0.146 177.021 176.870 0.009 0.000 1.089 1060 L CA 0.138 54.983 54.840 0.009 0.000 0.833 1060 L CB 0.549 42.612 42.059 0.007 0.000 1.170 1060 L HN 0.573 nan 8.230 nan 0.000 0.442 1061 V N 0.000 119.920 119.914 0.011 0.000 2.409 1061 V HA 0.000 4.233 4.120 0.189 0.000 0.244 1061 V CA 0.000 62.306 62.300 0.009 0.000 1.235 1061 V CB 0.000 31.829 31.823 0.010 0.000 1.184 1061 V HN 0.000 nan 8.190 nan 0.000 0.556