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 3aaf_1_A DATA FIRST_RESID 956 DATA SEQUENCE SWDFGPQAFK LLSAVDILGE KFGIGLPILF LRGSNSQRLA DQYRRHSLFG DATA SEQUENCE TGKDQTESWW KAFSRQLITE GFLVEVSRYN KFMKICALTK KGRNWLHKAN DATA SEQUENCE TESQSLILQ 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 956 S HA 0.000 nan 4.470 nan 0.000 0.327 956 S C 0.000 174.751 174.600 0.252 0.000 1.055 956 S CA 0.000 58.316 58.200 0.194 0.000 1.107 956 S CB 0.000 63.274 63.200 0.123 0.000 0.593 957 W N 3.085 124.399 121.300 0.022 0.000 3.032 957 W HA 0.414 5.073 4.660 -0.000 0.000 0.335 957 W C -1.756 174.628 176.519 -0.225 0.000 1.154 957 W CA -0.410 56.825 57.345 -0.183 0.000 1.204 957 W CB 1.756 30.975 29.460 -0.401 0.000 1.416 957 W HN 0.709 nan 8.180 nan 0.000 0.521 958 D N 3.225 123.082 120.400 -0.906 0.000 2.380 958 D HA 0.193 4.833 4.640 -0.000 0.000 0.230 958 D C -0.155 175.895 176.300 -0.415 0.000 1.154 958 D CA -0.123 53.583 54.000 -0.490 0.000 0.859 958 D CB 0.070 40.597 40.800 -0.456 0.000 1.045 958 D HN 0.163 nan 8.370 nan 0.000 0.495 959 F N 1.857 121.901 119.950 0.156 0.000 2.668 959 F HA 0.290 4.817 4.527 -0.000 0.000 0.297 959 F C 2.154 178.110 175.800 0.260 0.000 1.124 959 F CA -0.452 57.701 58.000 0.256 0.000 1.353 959 F CB 0.549 39.742 39.000 0.322 0.000 0.992 959 F HN 0.522 nan 8.300 nan 0.000 0.524 960 G N 1.664 110.677 108.800 0.355 0.000 2.476 960 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 960 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 960 G C -0.558 174.659 174.900 0.528 0.000 1.164 960 G CA 0.861 46.258 45.100 0.494 0.000 0.768 960 G HN 0.241 nan 8.290 nan 0.000 0.560 961 P HA -0.068 nan 4.420 nan 0.000 0.215 961 P C 1.765 179.349 177.300 0.474 0.000 1.153 961 P CA 1.267 64.581 63.100 0.358 0.000 0.853 961 P CB 0.023 31.853 31.700 0.217 0.000 0.788 962 Q N -0.634 119.433 119.800 0.445 0.000 2.123 962 Q HA -0.005 4.335 4.340 -0.000 0.000 0.199 962 Q C 2.274 178.743 176.000 0.782 0.000 0.966 962 Q CA 1.717 57.839 55.803 0.531 0.000 0.845 962 Q CB -1.400 27.419 28.738 0.135 0.000 0.907 962 Q HN 0.143 nan 8.270 nan 0.000 0.439 963 A N -0.024 123.230 122.820 0.723 0.000 1.933 963 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 963 A C 1.933 179.782 177.584 0.442 0.000 1.175 963 A CA 1.271 53.581 52.037 0.455 0.000 0.628 963 A CB -0.855 18.080 19.000 -0.109 0.000 0.814 963 A HN 0.439 nan 8.150 nan 0.000 0.444 964 F N 0.833 121.114 119.950 0.553 0.000 2.095 964 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 964 F C 2.151 178.177 175.800 0.377 0.000 1.104 964 F CA 2.261 60.586 58.000 0.541 0.000 1.232 964 F CB -0.236 39.017 39.000 0.422 0.000 0.987 964 F HN 0.143 nan 8.300 nan 0.000 0.475 965 K N -0.258 120.357 120.400 0.357 0.000 2.026 965 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 965 K C 1.959 178.591 176.600 0.054 0.000 1.048 965 K CA 1.763 58.157 56.287 0.178 0.000 0.929 965 K CB -0.653 32.033 32.500 0.310 0.000 0.713 965 K HN 0.280 nan 8.250 nan 0.000 0.439 966 L N 1.262 122.598 121.223 0.189 0.000 2.044 966 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 966 L C 1.864 178.742 176.870 0.014 0.000 1.075 966 L CA 1.438 56.332 54.840 0.090 0.000 0.747 966 L CB -0.255 41.994 42.059 0.318 0.000 0.903 966 L HN 0.126 nan 8.230 nan 0.000 0.435 967 L N -1.386 119.859 121.223 0.035 0.000 2.093 967 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 967 L C 2.476 179.318 176.870 -0.047 0.000 1.085 967 L CA 1.153 56.001 54.840 0.012 0.000 0.755 967 L CB -0.830 41.284 42.059 0.091 0.000 0.904 967 L HN 0.213 nan 8.230 nan 0.000 0.435 968 S N 0.203 115.808 115.700 -0.159 0.000 2.370 968 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 968 S C 2.237 176.712 174.600 -0.208 0.000 1.033 968 S CA 1.336 59.386 58.200 -0.250 0.000 1.011 968 S CB -0.274 62.620 63.200 -0.509 0.000 0.852 968 S HN 0.507 nan 8.310 nan 0.000 0.457 969 A N 1.108 123.822 122.820 -0.176 0.000 1.877 969 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 969 A C 2.343 179.752 177.584 -0.291 0.000 1.186 969 A CA 1.563 53.438 52.037 -0.271 0.000 0.620 969 A CB -1.002 17.944 19.000 -0.089 0.000 0.822 969 A HN 0.333 nan 8.150 nan 0.000 0.443 970 V N 0.597 120.417 119.914 -0.157 0.000 2.282 970 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 970 V C 2.352 178.383 176.094 -0.104 0.000 1.057 970 V CA 2.704 64.941 62.300 -0.106 0.000 1.032 970 V CB -0.861 30.932 31.823 -0.049 0.000 0.645 970 V HN 0.809 nan 8.190 nan 0.000 0.447 971 D N -0.387 119.956 120.400 -0.095 0.000 2.117 971 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 971 D C 1.976 178.219 176.300 -0.095 0.000 0.982 971 D CA 1.343 55.306 54.000 -0.060 0.000 0.828 971 D CB -0.161 40.625 40.800 -0.023 0.000 0.967 971 D HN 0.445 nan 8.370 nan 0.000 0.464 972 I N 0.085 120.535 120.570 -0.199 0.000 2.286 972 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 972 I C 1.852 177.836 176.117 -0.222 0.000 1.115 972 I CA 0.816 61.968 61.300 -0.247 0.000 1.392 972 I CB -0.101 37.563 38.000 -0.561 0.000 1.065 972 I HN 0.145 nan 8.210 nan 0.000 0.418 973 L N 0.378 121.396 121.223 -0.341 0.000 2.599 973 L HA 0.160 4.500 4.340 -0.000 0.000 0.230 973 L C 1.455 178.317 176.870 -0.013 0.000 1.141 973 L CA 0.453 55.125 54.840 -0.280 0.000 0.877 973 L CB -0.447 41.409 42.059 -0.338 0.000 1.009 973 L HN 0.488 nan 8.230 nan 0.000 0.447 974 G N 0.257 109.045 108.800 -0.020 0.000 2.160 974 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.251 974 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.251 974 G C 0.334 175.228 174.900 -0.009 0.000 1.008 974 G CA 0.276 45.380 45.100 0.008 0.000 0.724 974 G HN 0.572 nan 8.290 nan 0.000 0.514 975 E N -1.719 118.475 120.200 -0.010 0.000 2.586 975 E HA -0.248 4.101 4.350 -0.000 0.000 0.259 975 E C 1.378 177.956 176.600 -0.037 0.000 1.107 975 E CA 1.035 57.429 56.400 -0.011 0.000 0.754 975 E CB -0.434 29.256 29.700 -0.017 0.000 1.335 975 E HN 0.515 nan 8.360 nan 0.000 0.411 976 K N -0.651 119.688 120.400 -0.102 0.000 2.367 976 K HA 0.178 4.498 4.320 -0.000 0.000 0.194 976 K C 0.154 176.403 176.600 -0.586 0.000 1.027 976 K CA 0.605 56.690 56.287 -0.337 0.000 1.075 976 K CB 0.420 32.589 32.500 -0.552 0.000 0.845 976 K HN 0.061 nan 8.250 nan 0.000 0.529 977 F N -0.849 119.125 119.950 0.040 0.000 2.664 977 F HA 0.440 4.967 4.527 -0.000 0.000 0.329 977 F C 1.242 177.053 175.800 0.019 0.000 1.090 977 F CA -1.214 56.802 58.000 0.026 0.000 0.978 977 F CB 0.422 39.407 39.000 -0.025 0.000 1.378 977 F HN -0.165 nan 8.300 nan 0.000 0.495 978 G N 0.115 109.059 108.800 0.239 0.000 2.570 978 G HA2 0.230 4.190 3.960 -0.000 0.000 0.276 978 G HA3 0.230 4.190 3.960 -0.000 0.000 0.276 978 G C 0.467 175.426 174.900 0.097 0.000 1.346 978 G CA -0.214 44.963 45.100 0.128 0.000 1.034 978 G HN 0.636 nan 8.290 nan 0.000 0.512 979 I N 0.517 121.118 120.570 0.051 0.000 3.111 979 I HA 0.090 4.260 4.170 -0.000 0.000 0.272 979 I C 2.545 178.669 176.117 0.011 0.000 1.268 979 I CA 1.207 62.522 61.300 0.024 0.000 1.467 979 I CB -0.347 37.664 38.000 0.019 0.000 1.087 979 I HN 0.467 nan 8.210 nan 0.000 0.467 980 G N 0.326 109.136 108.800 0.016 0.000 2.418 980 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 980 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 980 G C 1.667 176.531 174.900 -0.060 0.000 1.158 980 G CA 0.920 46.017 45.100 -0.007 0.000 0.771 980 G HN 0.400 nan 8.290 nan 0.000 0.545 981 L N 0.920 122.073 121.223 -0.118 0.000 2.027 981 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 981 L C 0.160 176.933 176.870 -0.161 0.000 1.074 981 L CA 1.235 55.932 54.840 -0.239 0.000 0.745 981 L CB -0.660 41.039 42.059 -0.599 0.000 0.898 981 L HN 0.139 nan 8.230 nan 0.000 0.433 982 P HA -0.230 nan 4.420 nan 0.000 0.216 982 P C 1.715 178.969 177.300 -0.077 0.000 1.154 982 P CA 1.737 64.769 63.100 -0.112 0.000 0.865 982 P CB -0.014 31.624 31.700 -0.103 0.000 0.789 983 I N -1.921 118.584 120.570 -0.108 0.000 2.286 983 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 983 I C 2.320 178.354 176.117 -0.138 0.000 1.104 983 I CA 1.036 62.226 61.300 -0.184 0.000 1.397 983 I CB -0.601 37.362 38.000 -0.062 0.000 1.072 983 I HN -0.113 nan 8.210 nan 0.000 0.417 984 L N -0.073 121.115 121.223 -0.058 0.000 2.013 984 L HA -0.277 4.062 4.340 -0.000 0.000 0.212 984 L C 2.617 179.493 176.870 0.010 0.000 1.073 984 L CA 1.644 56.470 54.840 -0.024 0.000 0.753 984 L CB -0.694 41.357 42.059 -0.013 0.000 0.890 984 L HN 0.227 nan 8.230 nan 0.000 0.432 985 F N 0.653 120.546 119.950 -0.095 0.000 2.065 985 F HA -0.277 4.249 4.527 -0.000 0.000 0.298 985 F C 2.224 177.938 175.800 -0.144 0.000 1.112 985 F CA 1.744 59.744 58.000 0.001 0.000 1.212 985 F CB -0.269 38.680 39.000 -0.085 0.000 0.975 985 F HN -0.124 nan 8.300 nan 0.000 0.476 986 L N -0.007 121.048 121.223 -0.281 0.000 2.141 986 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 986 L C 2.295 178.892 176.870 -0.454 0.000 1.094 986 L CA 1.173 55.727 54.840 -0.477 0.000 0.763 986 L CB -0.528 41.170 42.059 -0.602 0.000 0.908 986 L HN 0.091 nan 8.230 nan 0.000 0.437 987 R N 0.113 120.400 120.500 -0.355 0.000 2.310 987 R HA 0.119 4.459 4.340 -0.000 0.000 0.202 987 R C 0.960 177.047 176.300 -0.354 0.000 0.933 987 R CA 0.588 56.543 56.100 -0.241 0.000 1.054 987 R CB 0.132 30.378 30.300 -0.089 0.000 0.985 987 R HN 0.408 nan 8.270 nan 0.000 0.489 988 G N 1.810 110.206 108.800 -0.673 0.000 2.225 988 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 988 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 988 G C 0.009 174.704 174.900 -0.342 0.000 1.060 988 G CA 0.468 44.928 45.100 -1.065 0.000 0.833 988 G HN 0.335 nan 8.290 nan 0.000 0.498 989 S N -0.625 115.027 115.700 -0.080 0.000 2.562 989 S HA 0.315 4.785 4.470 -0.000 0.000 0.281 989 S C 1.362 176.091 174.600 0.215 0.000 1.333 989 S CA 0.034 58.281 58.200 0.078 0.000 1.052 989 S CB 0.353 63.591 63.200 0.063 0.000 0.884 989 S HN 0.338 nan 8.310 nan 0.000 0.506 990 N N 2.369 121.148 118.700 0.132 0.000 2.314 990 N HA 0.044 4.783 4.740 -0.000 0.000 0.200 990 N C 0.043 175.598 175.510 0.075 0.000 1.135 990 N CA 0.065 53.185 53.050 0.117 0.000 0.835 990 N CB 0.145 38.681 38.487 0.082 0.000 0.989 990 N HN 0.514 nan 8.380 nan 0.000 0.478 991 S N 1.054 116.795 115.700 0.069 0.000 2.558 991 S HA -0.076 4.393 4.470 -0.000 0.000 0.288 991 S C 1.648 176.265 174.600 0.028 0.000 1.318 991 S CA -0.278 57.943 58.200 0.036 0.000 1.056 991 S CB 0.805 64.016 63.200 0.018 0.000 0.853 991 S HN 0.422 nan 8.310 nan 0.000 0.505 992 Q N 4.491 124.300 119.800 0.015 0.000 2.234 992 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 992 Q C 1.779 177.781 176.000 0.003 0.000 0.980 992 Q CA 1.392 57.202 55.803 0.011 0.000 0.869 992 Q CB -0.236 28.507 28.738 0.008 0.000 0.912 992 Q HN 0.751 nan 8.270 nan 0.000 0.436 993 R N 0.039 120.528 120.500 -0.019 0.000 2.152 993 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 993 R C 0.316 176.555 176.300 -0.101 0.000 1.117 993 R CA 0.569 56.630 56.100 -0.064 0.000 0.981 993 R CB -0.147 30.091 30.300 -0.103 0.000 0.870 993 R HN 0.228 nan 8.270 nan 0.000 0.451 994 L N 0.920 122.118 121.223 -0.042 0.000 2.272 994 L HA 0.371 4.711 4.340 -0.000 0.000 0.289 994 L C -0.458 176.475 176.870 0.104 0.000 1.032 994 L CA -0.392 54.453 54.840 0.008 0.000 0.810 994 L CB 1.211 43.307 42.059 0.062 0.000 1.205 994 L HN -0.028 nan 8.230 nan 0.000 0.422 995 A N 3.468 126.414 122.820 0.210 0.000 2.498 995 A HA 0.125 4.445 4.320 -0.000 0.000 0.239 995 A C 0.896 178.528 177.584 0.080 0.000 1.068 995 A CA -0.099 52.026 52.037 0.146 0.000 0.766 995 A CB 0.053 19.134 19.000 0.134 0.000 1.003 995 A HN 0.857 nan 8.150 nan 0.000 0.497 996 D N 0.433 120.820 120.400 -0.022 0.000 2.218 996 D HA -0.185 4.455 4.640 -0.000 0.000 0.204 996 D C 2.125 178.346 176.300 -0.132 0.000 0.976 996 D CA 1.622 55.575 54.000 -0.078 0.000 0.853 996 D CB -0.053 40.706 40.800 -0.069 0.000 0.939 996 D HN 0.829 nan 8.370 nan 0.000 0.481 997 Q N -0.013 119.668 119.800 -0.200 0.000 2.181 997 Q HA -0.227 4.113 4.340 -0.000 0.000 0.205 997 Q C 1.386 177.241 176.000 -0.243 0.000 0.980 997 Q CA 1.207 56.848 55.803 -0.269 0.000 0.862 997 Q CB -0.451 28.055 28.738 -0.386 0.000 0.905 997 Q HN 0.362 nan 8.270 nan 0.000 0.429 998 Y N 0.870 121.167 120.300 -0.005 0.000 2.439 998 Y HA 0.070 4.620 4.550 -0.000 0.000 0.292 998 Y C 2.168 178.078 175.900 0.016 0.000 1.130 998 Y CA 0.772 58.931 58.100 0.098 0.000 1.254 998 Y CB 0.012 38.548 38.460 0.128 0.000 1.000 998 Y HN 0.104 nan 8.280 nan 0.000 0.554 999 R N 0.048 120.397 120.500 -0.252 0.000 2.280 999 R HA -0.023 4.317 4.340 -0.000 0.000 0.207 999 R C 1.668 177.771 176.300 -0.328 0.000 1.043 999 R CA 0.566 56.135 56.100 -0.885 0.000 1.006 999 R CB -0.133 29.647 30.300 -0.867 0.000 0.885 999 R HN 0.357 nan 8.270 nan 0.000 0.467 1000 R N -0.492 119.962 120.500 -0.078 0.000 2.276 1000 R HA 0.031 4.371 4.340 -0.000 0.000 0.196 1000 R C 0.265 176.633 176.300 0.113 0.000 0.961 1000 R CA 0.009 56.116 56.100 0.012 0.000 1.024 1000 R CB -0.016 30.278 30.300 -0.011 0.000 0.940 1000 R HN 0.232 nan 8.270 nan 0.000 0.480 1001 H N 0.344 119.514 119.070 0.167 0.000 2.732 1001 H HA -0.027 4.529 4.556 -0.000 0.000 0.351 1001 H C 1.464 176.938 175.328 0.244 0.000 1.090 1001 H CA 0.374 56.583 56.048 0.268 0.000 1.431 1001 H CB 1.150 31.212 29.762 0.500 0.000 1.447 1001 H HN 0.009 nan 8.280 nan 0.000 0.582 1002 S N 3.901 119.626 115.700 0.041 0.000 2.419 1002 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 1002 S C 1.749 176.518 174.600 0.282 0.000 1.016 1002 S CA 1.032 59.317 58.200 0.141 0.000 0.974 1002 S CB -0.139 63.087 63.200 0.044 0.000 0.786 1002 S HN 0.684 nan 8.310 nan 0.000 0.492 1003 L N 0.095 121.657 121.223 0.567 0.000 2.554 1003 L HA 0.317 4.657 4.340 -0.000 0.000 0.226 1003 L C 0.819 177.603 176.870 -0.144 0.000 1.137 1003 L CA -0.194 54.833 54.840 0.312 0.000 0.863 1003 L CB -0.419 41.909 42.059 0.448 0.000 0.985 1003 L HN 0.314 nan 8.230 nan 0.000 0.451 1004 F N 1.415 121.130 119.950 -0.393 0.000 2.571 1004 F HA 0.312 4.839 4.527 -0.000 0.000 0.384 1004 F C 1.338 176.912 175.800 -0.377 0.000 1.058 1004 F CA 0.563 58.108 58.000 -0.758 0.000 1.200 1004 F CB 0.379 39.164 39.000 -0.358 0.000 1.077 1004 F HN 0.150 nan 8.300 nan 0.000 0.558 1005 G N 3.305 111.469 108.800 -1.059 0.000 2.162 1005 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 1005 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 1005 G C 0.857 175.557 174.900 -0.333 0.000 0.976 1005 G CA 0.719 45.377 45.100 -0.738 0.000 0.655 1005 G HN 1.184 nan 8.290 nan 0.000 0.533 1006 T N -2.393 112.016 114.554 -0.243 0.000 3.100 1006 T HA 0.405 4.755 4.350 -0.000 0.000 0.253 1006 T C 1.872 176.583 174.700 0.020 0.000 1.118 1006 T CA 1.410 63.471 62.100 -0.065 0.000 1.058 1006 T CB 0.600 69.481 68.868 0.021 0.000 0.953 1006 T HN 1.197 nan 8.240 nan 0.000 0.515 1007 G N 0.612 109.404 108.800 -0.014 0.000 3.502 1007 G HA2 0.213 4.172 3.960 -0.000 0.000 0.267 1007 G HA3 0.213 4.172 3.960 -0.000 0.000 0.267 1007 G C 1.179 176.240 174.900 0.268 0.000 1.090 1007 G CA -0.510 44.738 45.100 0.247 0.000 0.795 1007 G HN 0.405 nan 8.290 nan 0.000 0.535 1008 K N 1.309 121.741 120.400 0.054 0.000 2.211 1008 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 1008 K C 1.770 178.391 176.600 0.035 0.000 1.047 1008 K CA 1.420 57.719 56.287 0.020 0.000 0.935 1008 K CB 0.135 32.602 32.500 -0.057 0.000 0.728 1008 K HN 0.436 nan 8.250 nan 0.000 0.452 1009 D N 0.226 120.633 120.400 0.012 0.000 2.363 1009 D HA -0.085 4.555 4.640 -0.000 0.000 0.226 1009 D C 0.109 176.301 176.300 -0.179 0.000 1.020 1009 D CA 0.513 54.469 54.000 -0.074 0.000 0.892 1009 D CB 0.148 40.892 40.800 -0.093 0.000 0.900 1009 D HN -0.006 nan 8.370 nan 0.000 0.531 1010 Q N 0.535 120.253 119.800 -0.136 0.000 2.365 1010 Q HA 0.307 4.647 4.340 -0.000 0.000 0.269 1010 Q C 0.073 176.077 176.000 0.006 0.000 1.061 1010 Q CA -0.511 55.073 55.803 -0.364 0.000 0.816 1010 Q CB 2.012 30.096 28.738 -1.090 0.000 1.325 1010 Q HN 0.225 nan 8.270 nan 0.000 0.446 1011 T N -2.456 112.108 114.554 0.017 0.000 2.860 1011 T HA 0.061 4.411 4.350 -0.000 0.000 0.299 1011 T C 1.117 176.020 174.700 0.338 0.000 1.045 1011 T CA -0.315 61.879 62.100 0.157 0.000 1.071 1011 T CB 1.087 70.020 68.868 0.108 0.000 0.985 1011 T HN 0.740 nan 8.240 nan 0.000 0.537 1012 E N 0.660 121.035 120.200 0.292 0.000 2.085 1012 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 1012 E C 2.205 178.972 176.600 0.278 0.000 0.994 1012 E CA 1.441 58.026 56.400 0.308 0.000 0.801 1012 E CB -0.393 29.409 29.700 0.169 0.000 0.743 1012 E HN 0.715 nan 8.360 nan 0.000 0.453 1013 S N -0.485 115.332 115.700 0.194 0.000 2.370 1013 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 1013 S C 1.459 176.147 174.600 0.146 0.000 1.033 1013 S CA 1.495 59.778 58.200 0.139 0.000 1.011 1013 S CB -0.524 62.736 63.200 0.099 0.000 0.852 1013 S HN 0.617 nan 8.310 nan 0.000 0.457 1014 W N 0.652 121.943 121.300 -0.015 0.000 2.354 1014 W HA -0.108 4.552 4.660 0.000 0.000 0.315 1014 W C 1.748 178.230 176.519 -0.061 0.000 1.206 1014 W CA 1.653 58.925 57.345 -0.121 0.000 1.290 1014 W CB -0.795 28.492 29.460 -0.289 0.000 1.152 1014 W HN 0.405 nan 8.180 nan 0.000 0.489 1015 W N 0.757 122.274 121.300 0.362 0.000 2.338 1015 W HA -0.185 4.475 4.660 -0.000 0.000 0.304 1015 W C 2.516 179.060 176.519 0.043 0.000 1.212 1015 W CA 1.702 59.202 57.345 0.260 0.000 1.264 1015 W CB -0.551 29.086 29.460 0.294 0.000 1.142 1015 W HN -0.209 nan 8.180 nan 0.000 0.512 1016 K N -0.072 120.471 120.400 0.238 0.000 2.026 1016 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 1016 K C 2.286 178.867 176.600 -0.032 0.000 1.048 1016 K CA 1.485 57.826 56.287 0.091 0.000 0.929 1016 K CB -0.685 31.862 32.500 0.077 0.000 0.713 1016 K HN 0.112 nan 8.250 nan 0.000 0.439 1017 A N 1.169 123.923 122.820 -0.109 0.000 1.908 1017 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 1017 A C 2.007 179.415 177.584 -0.293 0.000 1.181 1017 A CA 1.426 53.337 52.037 -0.211 0.000 0.627 1017 A CB -0.726 18.110 19.000 -0.273 0.000 0.818 1017 A HN 0.364 nan 8.150 nan 0.000 0.445 1018 F N 1.974 121.537 119.950 -0.645 0.000 2.102 1018 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 1018 F C 2.808 178.399 175.800 -0.348 0.000 1.105 1018 F CA 1.748 59.314 58.000 -0.724 0.000 1.239 1018 F CB -0.703 37.643 39.000 -1.089 0.000 0.991 1018 F HN 0.336 nan 8.300 nan 0.000 0.474 1019 S N 0.591 116.137 115.700 -0.257 0.000 2.383 1019 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 1019 S C 2.250 176.708 174.600 -0.236 0.000 1.030 1019 S CA 0.837 58.883 58.200 -0.257 0.000 1.002 1019 S CB -0.586 62.571 63.200 -0.071 0.000 0.829 1019 S HN 0.346 nan 8.310 nan 0.000 0.467 1020 R N 1.051 121.439 120.500 -0.187 0.000 2.073 1020 R HA 0.028 4.368 4.340 -0.000 0.000 0.234 1020 R C 2.667 178.866 176.300 -0.168 0.000 1.134 1020 R CA 1.446 57.458 56.100 -0.146 0.000 0.952 1020 R CB -0.962 29.267 30.300 -0.117 0.000 0.850 1020 R HN 0.551 nan 8.270 nan 0.000 0.433 1021 Q N 0.606 120.267 119.800 -0.231 0.000 2.096 1021 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 1021 Q C 2.339 178.208 176.000 -0.218 0.000 0.982 1021 Q CA 1.196 56.867 55.803 -0.220 0.000 0.850 1021 Q CB -0.272 28.304 28.738 -0.270 0.000 0.901 1021 Q HN 0.377 nan 8.270 nan 0.000 0.422 1022 L N -0.091 120.920 121.223 -0.354 0.000 2.141 1022 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 1022 L C 2.371 179.200 176.870 -0.068 0.000 1.094 1022 L CA 0.647 55.329 54.840 -0.263 0.000 0.763 1022 L CB -0.427 41.346 42.059 -0.476 0.000 0.908 1022 L HN 0.180 nan 8.230 nan 0.000 0.437 1023 I N -0.447 120.060 120.570 -0.105 0.000 2.142 1023 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 1023 I C 2.533 178.623 176.117 -0.045 0.000 1.078 1023 I CA 1.563 62.826 61.300 -0.062 0.000 1.343 1023 I CB -0.543 37.416 38.000 -0.067 0.000 1.046 1023 I HN 0.198 nan 8.210 nan 0.000 0.405 1024 T N 0.257 114.780 114.554 -0.053 0.000 2.720 1024 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 1024 T C 1.598 176.288 174.700 -0.016 0.000 1.037 1024 T CA 1.246 63.324 62.100 -0.037 0.000 1.144 1024 T CB -0.185 68.658 68.868 -0.042 0.000 0.864 1024 T HN 0.279 nan 8.240 nan 0.000 0.444 1025 E N 0.110 120.323 120.200 0.020 0.000 2.502 1025 E HA 0.193 4.543 4.350 -0.000 0.000 0.194 1025 E C 1.525 178.110 176.600 -0.026 0.000 1.062 1025 E CA 0.391 56.836 56.400 0.074 0.000 0.867 1025 E CB -0.085 29.751 29.700 0.226 0.000 0.888 1025 E HN 0.604 nan 8.360 nan 0.000 0.510 1026 G N 0.840 109.606 108.800 -0.057 0.000 2.132 1026 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.228 1026 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.228 1026 G C 0.539 175.257 174.900 -0.304 0.000 1.000 1026 G CA 0.210 45.202 45.100 -0.181 0.000 0.693 1026 G HN 0.300 nan 8.290 nan 0.000 0.515 1027 F N -0.315 119.564 119.950 -0.118 0.000 2.530 1027 F HA 0.495 5.022 4.527 -0.000 0.000 0.292 1027 F C 1.497 177.235 175.800 -0.103 0.000 1.109 1027 F CA 0.446 58.370 58.000 -0.126 0.000 1.450 1027 F CB 0.304 39.167 39.000 -0.229 0.000 1.114 1027 F HN 0.135 nan 8.300 nan 0.000 0.560 1028 L N -0.016 121.237 121.223 0.050 0.000 2.371 1028 L HA 0.709 5.049 4.340 -0.000 0.000 0.262 1028 L C -1.115 175.740 176.870 -0.025 0.000 1.006 1028 L CA -1.176 53.663 54.840 -0.002 0.000 0.818 1028 L CB 2.554 44.592 42.059 -0.035 0.000 1.354 1028 L HN -0.412 nan 8.230 nan 0.000 0.415 1029 V N -1.162 118.736 119.914 -0.027 0.000 2.971 1029 V HA 0.481 4.600 4.120 -0.000 0.000 0.309 1029 V C -0.838 175.239 176.094 -0.028 0.000 1.130 1029 V CA -0.939 61.341 62.300 -0.032 0.000 0.964 1029 V CB 1.937 33.738 31.823 -0.035 0.000 1.029 1029 V HN 0.685 nan 8.190 nan 0.000 0.427 1030 E N 1.273 121.457 120.200 -0.027 0.000 2.216 1030 E HA 0.691 5.041 4.350 -0.000 0.000 0.279 1030 E C -1.358 175.224 176.600 -0.029 0.000 0.997 1030 E CA -0.607 55.781 56.400 -0.021 0.000 0.817 1030 E CB 2.264 31.956 29.700 -0.014 0.000 1.096 1030 E HN 0.544 nan 8.360 nan 0.000 0.393 1031 V N 2.189 122.082 119.914 -0.034 0.000 2.577 1031 V HA 0.149 4.269 4.120 -0.000 0.000 0.303 1031 V C -0.019 176.037 176.094 -0.063 0.000 1.042 1031 V CA -0.887 61.381 62.300 -0.054 0.000 0.872 1031 V CB 1.806 33.585 31.823 -0.073 0.000 0.998 1031 V HN 0.665 nan 8.190 nan 0.000 0.423 1032 S N 4.986 120.649 115.700 -0.062 0.000 2.549 1032 S HA 0.563 5.033 4.470 -0.000 0.000 0.286 1032 S C -0.198 174.327 174.600 -0.125 0.000 1.314 1032 S CA 0.089 58.250 58.200 -0.065 0.000 1.062 1032 S CB 0.240 63.406 63.200 -0.056 0.000 0.865 1032 S HN 0.806 nan 8.310 nan 0.000 0.498 1033 R N 2.360 122.769 120.500 -0.153 0.000 2.692 1033 R HA 0.428 4.768 4.340 -0.000 0.000 0.269 1033 R C -0.647 175.497 176.300 -0.260 0.000 1.030 1033 R CA -0.467 55.410 56.100 -0.372 0.000 0.882 1033 R CB 0.456 30.330 30.300 -0.710 0.000 1.250 1033 R HN 0.780 nan 8.270 nan 0.000 0.465 1034 Y N -1.074 119.212 120.300 -0.023 0.000 2.762 1034 Y HA -0.479 4.071 4.550 -0.000 0.000 0.475 1034 Y C 0.006 175.904 175.900 -0.003 0.000 1.163 1034 Y CA 1.742 59.834 58.100 -0.013 0.000 2.761 1034 Y CB -1.754 36.701 38.460 -0.009 0.000 1.095 1034 Y HN 0.896 nan 8.280 nan 0.000 0.592 1035 N N -0.494 118.317 118.700 0.186 0.000 3.039 1035 N HA 0.348 5.088 4.740 -0.000 0.000 0.257 1035 N C 0.035 175.556 175.510 0.018 0.000 1.497 1035 N CA -0.501 52.605 53.050 0.093 0.000 0.861 1035 N CB 0.782 39.350 38.487 0.136 0.000 1.479 1035 N HN 0.337 nan 8.380 nan 0.000 0.547 1036 K N -0.832 119.495 120.400 -0.121 0.000 2.280 1036 K HA -0.047 4.272 4.320 -0.000 0.000 0.202 1036 K C 0.252 176.674 176.600 -0.295 0.000 1.047 1036 K CA 1.293 57.423 56.287 -0.261 0.000 0.942 1036 K CB -0.487 31.766 32.500 -0.412 0.000 0.739 1036 K HN 0.401 nan 8.250 nan 0.000 0.457 1037 F N 1.123 121.095 119.950 0.036 0.000 2.512 1037 F HA 0.176 4.702 4.527 -0.000 0.000 0.296 1037 F C 1.078 176.907 175.800 0.048 0.000 1.110 1037 F CA 0.172 58.194 58.000 0.036 0.000 1.446 1037 F CB -0.044 38.977 39.000 0.034 0.000 1.092 1037 F HN -0.048 nan 8.300 nan 0.000 0.554 1038 M N 1.310 121.042 119.600 0.220 0.000 2.367 1038 M HA 0.347 4.827 4.480 -0.000 0.000 0.339 1038 M C -0.281 176.093 176.300 0.124 0.000 1.177 1038 M CA -0.491 54.928 55.300 0.199 0.000 1.068 1038 M CB 1.464 34.237 32.600 0.288 0.000 1.602 1038 M HN 0.068 nan 8.290 nan 0.000 0.457 1039 K N 1.551 122.019 120.400 0.113 0.000 2.477 1039 K HA 0.859 5.178 4.320 -0.000 0.000 0.255 1039 K C -1.197 175.447 176.600 0.073 0.000 0.952 1039 K CA -0.922 55.401 56.287 0.059 0.000 0.826 1039 K CB 2.148 34.670 32.500 0.037 0.000 1.331 1039 K HN 0.556 nan 8.250 nan 0.000 0.437 1040 I N -1.954 118.635 120.570 0.030 0.000 2.910 1040 I HA 0.584 4.754 4.170 -0.000 0.000 0.310 1040 I C -0.990 175.138 176.117 0.018 0.000 1.043 1040 I CA -0.874 60.451 61.300 0.042 0.000 1.053 1040 I CB 1.957 39.967 38.000 0.017 0.000 1.242 1040 I HN 0.776 nan 8.210 nan 0.000 0.452 1041 C N 4.090 123.407 119.300 0.028 0.000 2.281 1041 C HA 0.921 5.381 4.460 -0.000 0.000 0.323 1041 C C 0.322 175.312 174.990 -0.000 0.000 1.270 1041 C CA 0.062 59.085 59.018 0.009 0.000 1.559 1041 C CB -0.775 26.972 27.740 0.012 0.000 2.239 1041 C HN 1.043 nan 8.230 nan 0.000 0.488 1042 A N 5.821 128.634 122.820 -0.012 0.000 2.354 1042 A HA 0.793 5.113 4.320 -0.000 0.000 0.321 1042 A C -0.777 176.805 177.584 -0.004 0.000 1.125 1042 A CA -0.649 51.381 52.037 -0.012 0.000 0.799 1042 A CB 0.725 19.712 19.000 -0.022 0.000 1.293 1042 A HN 0.909 nan 8.150 nan 0.000 0.452 1043 L N 1.898 123.126 121.223 0.009 0.000 2.416 1043 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 1043 L C 1.351 178.230 176.870 0.016 0.000 1.161 1043 L CA -0.327 54.532 54.840 0.030 0.000 0.845 1043 L CB 0.752 42.846 42.059 0.058 0.000 1.119 1043 L HN 0.985 nan 8.230 nan 0.000 0.464 1044 T N -0.505 114.055 114.554 0.010 0.000 2.754 1044 T HA 0.145 4.495 4.350 -0.000 0.000 0.286 1044 T C 1.047 175.746 174.700 -0.002 0.000 0.997 1044 T CA -0.633 61.456 62.100 -0.018 0.000 0.982 1044 T CB 0.957 69.788 68.868 -0.062 0.000 1.027 1044 T HN 0.531 nan 8.240 nan 0.000 0.529 1045 K N 0.070 120.459 120.400 -0.019 0.000 2.097 1045 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 1045 K C 2.381 178.986 176.600 0.008 0.000 1.049 1045 K CA 1.462 57.746 56.287 -0.005 0.000 0.933 1045 K CB -0.220 32.268 32.500 -0.020 0.000 0.717 1045 K HN 0.633 nan 8.250 nan 0.000 0.442 1046 K N 0.633 121.005 120.400 -0.046 0.000 2.026 1046 K HA -0.138 4.181 4.320 -0.000 0.000 0.208 1046 K C 2.197 178.833 176.600 0.059 0.000 1.048 1046 K CA 1.628 57.868 56.287 -0.078 0.000 0.929 1046 K CB -0.288 32.027 32.500 -0.309 0.000 0.713 1046 K HN 0.226 nan 8.250 nan 0.000 0.439 1047 G N 0.673 109.521 108.800 0.080 0.000 2.418 1047 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 1047 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 1047 G C 1.578 176.681 174.900 0.338 0.000 1.158 1047 G CA 0.745 46.031 45.100 0.309 0.000 0.771 1047 G HN 0.301 nan 8.290 nan 0.000 0.545 1048 R N 0.116 120.742 120.500 0.210 0.000 2.090 1048 R HA -0.025 4.315 4.340 -0.000 0.000 0.228 1048 R C 2.360 178.806 176.300 0.243 0.000 1.110 1048 R CA 1.159 57.380 56.100 0.202 0.000 0.973 1048 R CB -0.163 30.205 30.300 0.114 0.000 0.869 1048 R HN 0.216 nan 8.270 nan 0.000 0.440 1049 N N -0.138 118.688 118.700 0.209 0.000 2.120 1049 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 1049 N C 1.182 176.876 175.510 0.307 0.000 1.024 1049 N CA 1.280 54.451 53.050 0.202 0.000 0.852 1049 N CB -0.420 38.148 38.487 0.136 0.000 1.003 1049 N HN 0.356 nan 8.380 nan 0.000 0.424 1050 W N 1.258 122.686 121.300 0.212 0.000 2.379 1050 W HA -0.079 4.581 4.660 -0.000 0.000 0.307 1050 W C 2.099 178.770 176.519 0.252 0.000 1.200 1050 W CA 0.682 58.184 57.345 0.262 0.000 1.297 1050 W CB -0.487 29.215 29.460 0.403 0.000 1.140 1050 W HN 0.035 nan 8.180 nan 0.000 0.507 1051 L N 0.414 122.003 121.223 0.611 0.000 2.083 1051 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 1051 L C 2.481 179.494 176.870 0.238 0.000 1.083 1051 L CA 2.711 57.815 54.840 0.441 0.000 0.752 1051 L CB -1.464 40.838 42.059 0.406 0.000 0.899 1051 L HN 0.216 nan 8.230 nan 0.000 0.433 1052 H N -0.430 118.724 119.070 0.141 0.000 2.352 1052 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 1052 H C 2.167 177.510 175.328 0.025 0.000 1.097 1052 H CA 2.220 58.320 56.048 0.086 0.000 1.311 1052 H CB 0.135 29.945 29.762 0.078 0.000 1.377 1052 H HN 0.320 nan 8.280 nan 0.000 0.504 1053 K N -0.343 120.076 120.400 0.032 0.000 2.062 1053 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 1053 K C 2.382 178.853 176.600 -0.215 0.000 1.051 1053 K CA 0.779 57.004 56.287 -0.103 0.000 0.941 1053 K CB -0.038 32.397 32.500 -0.108 0.000 0.719 1053 K HN 0.338 nan 8.250 nan 0.000 0.440 1054 A N 1.714 124.346 122.820 -0.312 0.000 2.019 1054 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 1054 A C 1.641 179.138 177.584 -0.145 0.000 1.164 1054 A CA 1.583 53.416 52.037 -0.339 0.000 0.644 1054 A CB -0.683 18.062 19.000 -0.425 0.000 0.805 1054 A HN 0.370 nan 8.150 nan 0.000 0.449 1055 N N -0.955 117.753 118.700 0.013 0.000 2.381 1055 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 1055 N C 1.664 177.133 175.510 -0.069 0.000 1.025 1055 N CA 1.599 54.685 53.050 0.059 0.000 0.888 1055 N CB 0.006 38.534 38.487 0.067 0.000 0.965 1055 N HN 0.729 nan 8.380 nan 0.000 0.438 1056 T N -2.636 111.843 114.554 -0.125 0.000 3.000 1056 T HA 0.078 4.428 4.350 -0.000 0.000 0.248 1056 T C 0.244 174.870 174.700 -0.123 0.000 1.034 1056 T CA -0.226 61.806 62.100 -0.114 0.000 1.060 1056 T CB 0.241 69.046 68.868 -0.106 0.000 0.983 1056 T HN 0.276 nan 8.240 nan 0.000 0.482 1057 E N 0.789 120.896 120.200 -0.155 0.000 2.372 1057 E HA 0.524 4.874 4.350 -0.000 0.000 0.279 1057 E C -1.440 175.037 176.600 -0.204 0.000 0.946 1057 E CA -0.962 55.345 56.400 -0.155 0.000 0.769 1057 E CB 1.366 31.000 29.700 -0.110 0.000 1.230 1057 E HN -0.019 nan 8.360 nan 0.000 0.442 1058 S N 2.212 117.799 115.700 -0.189 0.000 2.558 1058 S HA 0.012 4.482 4.470 -0.000 0.000 0.293 1058 S C -0.299 174.200 174.600 -0.169 0.000 1.292 1058 S CA -0.135 57.953 58.200 -0.187 0.000 1.063 1058 S CB 0.246 63.375 63.200 -0.118 0.000 0.831 1058 S HN 0.386 nan 8.310 nan 0.000 0.499 1059 Q N 1.497 121.178 119.800 -0.198 0.000 2.345 1059 Q HA 0.432 4.772 4.340 -0.000 0.000 0.268 1059 Q C -0.139 175.952 176.000 0.153 0.000 1.054 1059 Q CA -0.623 55.088 55.803 -0.154 0.000 0.835 1059 Q CB 1.935 30.284 28.738 -0.648 0.000 1.339 1059 Q HN 0.793 nan 8.270 nan 0.000 0.447 1060 S N 1.003 116.823 115.700 0.200 0.000 2.601 1060 S HA 0.625 5.095 4.470 -0.000 0.000 0.271 1060 S C -0.084 174.799 174.600 0.472 0.000 1.305 1060 S CA -0.710 57.644 58.200 0.257 0.000 1.022 1060 S CB 0.670 63.945 63.200 0.125 0.000 0.940 1060 S HN 0.583 nan 8.310 nan 0.000 0.525 1061 L N 3.136 124.559 121.223 0.333 0.000 2.529 1061 L HA 0.431 4.771 4.340 -0.000 0.000 0.258 1061 L C -1.326 175.654 176.870 0.185 0.000 1.032 1061 L CA -0.739 54.206 54.840 0.176 0.000 0.899 1061 L CB 0.797 42.746 42.059 -0.183 0.000 1.174 1061 L HN 0.690 nan 8.230 nan 0.000 0.458 1062 I N 4.279 124.954 120.570 0.174 0.000 2.441 1062 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 1062 I C -0.158 176.103 176.117 0.239 0.000 1.049 1062 I CA -0.209 61.199 61.300 0.180 0.000 1.381 1062 I CB 1.145 39.217 38.000 0.120 0.000 1.409 1062 I HN 0.364 nan 8.210 nan 0.000 0.523 1063 L N 6.392 127.835 121.223 0.366 0.000 2.346 1063 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 1063 L C 0.240 177.286 176.870 0.294 0.000 1.007 1063 L CA -0.196 54.843 54.840 0.333 0.000 0.818 1063 L CB 1.354 43.640 42.059 0.379 0.000 1.284 1063 L HN 0.788 nan 8.230 nan 0.000 0.424 1064 Q N 0.000 119.911 119.800 0.185 0.000 2.315 1064 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1064 Q CA 0.000 55.889 55.803 0.143 0.000 1.022 1064 Q CB 0.000 28.811 28.738 0.121 0.000 1.108 1064 Q HN 0.000 nan 8.270 nan 0.000 0.481