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 3h8m_1_A DATA FIRST_RESID 919 DATA SEQUENCE TPDFTTFCSV GEWLQAIKME RYKDNFTAAG YNSLESVARM TIEDVMSLGI DATA SEQUENCE TLVGHQKKIM SSIQTMRAQM L 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 919 T HA 0.000 nan 4.350 nan 0.000 0.000 919 T C 0.000 174.672 174.700 -0.046 0.000 0.000 919 T CA 0.000 62.113 62.100 0.021 0.000 0.000 919 T CB 0.000 68.894 68.868 0.044 0.000 0.000 920 P HA 0.325 nan 4.420 nan 0.000 0.268 920 P C -0.838 176.195 177.300 -0.445 0.000 1.208 920 P CA -0.206 62.681 63.100 -0.355 0.000 0.777 920 P CB 0.553 31.890 31.700 -0.604 0.000 0.875 921 D N 0.678 120.793 120.400 -0.476 0.000 2.317 921 D HA 0.153 4.794 4.640 0.002 0.000 0.234 921 D C -0.430 175.570 176.300 -0.499 0.000 1.112 921 D CA -0.456 53.338 54.000 -0.343 0.000 0.840 921 D CB 0.153 40.817 40.800 -0.227 0.000 1.078 921 D HN 0.135 nan 8.370 nan 0.000 0.486 922 F N 1.270 121.167 119.950 -0.087 0.000 2.641 922 F HA 0.083 4.611 4.527 0.002 0.000 0.302 922 F C 2.072 177.802 175.800 -0.118 0.000 1.098 922 F CA -0.037 57.916 58.000 -0.079 0.000 1.318 922 F CB 0.418 39.459 39.000 0.070 0.000 1.035 922 F HN 0.342 nan 8.300 nan 0.000 0.551 923 T N -4.547 109.979 114.554 -0.048 0.000 3.134 923 T HA 0.018 4.369 4.350 0.002 0.000 0.260 923 T C 1.407 176.040 174.700 -0.112 0.000 1.027 923 T CA 0.587 62.668 62.100 -0.033 0.000 0.913 923 T CB -0.563 68.298 68.868 -0.012 0.000 1.046 923 T HN 0.206 nan 8.240 nan 0.000 0.553 924 T N -1.045 113.327 114.554 -0.304 0.000 3.105 924 T HA 0.388 4.739 4.350 0.002 0.000 0.253 924 T C -0.063 174.487 174.700 -0.249 0.000 1.047 924 T CA -0.674 61.256 62.100 -0.284 0.000 0.944 924 T CB -0.711 67.960 68.868 -0.328 0.000 1.016 924 T HN 0.217 nan 8.240 nan 0.000 0.544 925 F N 0.766 120.748 119.950 0.054 0.000 2.399 925 F HA 0.397 4.925 4.527 0.003 0.000 0.342 925 F C 1.511 177.341 175.800 0.049 0.000 1.106 925 F CA -1.714 56.329 58.000 0.073 0.000 1.196 925 F CB 0.514 39.593 39.000 0.132 0.000 1.163 925 F HN 0.108 nan 8.300 nan 0.000 0.547 926 C N 0.600 120.046 119.300 0.243 0.000 2.799 926 C HA 0.276 4.737 4.460 0.002 0.000 0.267 926 C C 0.572 175.639 174.990 0.129 0.000 1.257 926 C CA 0.308 59.410 59.018 0.140 0.000 1.702 926 C CB -1.803 25.995 27.740 0.097 0.000 1.934 926 C HN 0.798 nan 8.230 nan 0.000 0.594 927 S N -1.879 113.915 115.700 0.157 0.000 2.565 927 S HA 0.424 4.895 4.470 0.002 0.000 0.269 927 S C 0.212 174.884 174.600 0.119 0.000 1.153 927 S CA -0.428 57.841 58.200 0.114 0.000 0.835 927 S CB 0.963 64.214 63.200 0.084 0.000 1.122 927 S HN -0.160 nan 8.310 nan 0.000 0.462 928 V N 1.867 121.844 119.914 0.104 0.000 2.332 928 V HA -0.075 4.046 4.120 0.002 0.000 0.248 928 V C 2.782 178.917 176.094 0.069 0.000 1.055 928 V CA 2.715 65.094 62.300 0.133 0.000 1.038 928 V CB -1.568 30.328 31.823 0.122 0.000 0.651 928 V HN 1.077 nan 8.190 nan 0.000 0.450 929 G N -0.900 107.914 108.800 0.023 0.000 2.440 929 G HA2 -0.309 3.652 3.960 0.002 0.000 0.218 929 G HA3 -0.309 3.652 3.960 0.002 0.000 0.218 929 G C 1.557 176.410 174.900 -0.078 0.000 1.154 929 G CA 0.986 46.063 45.100 -0.039 0.000 0.767 929 G HN 0.575 nan 8.290 nan 0.000 0.552 930 E N -0.607 119.582 120.200 -0.018 0.000 2.077 930 E HA -0.170 4.181 4.350 0.002 0.000 0.193 930 E C 2.095 178.570 176.600 -0.207 0.000 0.989 930 E CA 1.115 57.505 56.400 -0.017 0.000 0.800 930 E CB -0.304 29.471 29.700 0.126 0.000 0.746 930 E HN 0.583 nan 8.360 nan 0.000 0.452 931 W N 1.475 122.424 121.300 -0.585 0.000 2.335 931 W HA -0.185 4.475 4.660 0.001 0.000 0.311 931 W C 1.736 177.873 176.519 -0.637 0.000 1.213 931 W CA 1.453 58.132 57.345 -1.111 0.000 1.274 931 W CB -0.541 28.382 29.460 -0.896 0.000 1.148 931 W HN 0.040 nan 8.180 nan 0.000 0.498 932 L N 0.451 121.154 121.223 -0.867 0.000 2.046 932 L HA -0.268 4.073 4.340 0.002 0.000 0.208 932 L C 2.842 179.357 176.870 -0.592 0.000 1.077 932 L CA 2.023 56.274 54.840 -0.983 0.000 0.747 932 L CB -1.125 40.524 42.059 -0.684 0.000 0.896 932 L HN 0.137 nan 8.230 nan 0.000 0.432 933 Q N -0.208 119.361 119.800 -0.384 0.000 2.061 933 Q HA -0.243 4.098 4.340 0.002 0.000 0.204 933 Q C 2.290 178.159 176.000 -0.218 0.000 0.984 933 Q CA 1.885 57.546 55.803 -0.238 0.000 0.846 933 Q CB -0.148 28.505 28.738 -0.141 0.000 0.902 933 Q HN 0.545 nan 8.270 nan 0.000 0.421 934 A N 0.794 123.472 122.820 -0.237 0.000 2.070 934 A HA -0.128 4.193 4.320 0.002 0.000 0.220 934 A C 1.712 179.216 177.584 -0.133 0.000 1.159 934 A CA 1.367 53.341 52.037 -0.105 0.000 0.656 934 A CB -0.659 18.365 19.000 0.040 0.000 0.800 934 A HN 0.633 nan 8.150 nan 0.000 0.453 935 I N -5.419 114.967 120.570 -0.306 0.000 3.877 935 I HA 0.317 4.488 4.170 0.002 0.000 0.332 935 I C 0.062 176.034 176.117 -0.242 0.000 1.525 935 I CA -0.237 60.916 61.300 -0.245 0.000 1.146 935 I CB -0.115 37.697 38.000 -0.312 0.000 1.137 935 I HN 0.134 nan 8.210 nan 0.000 0.424 936 K N 0.385 120.650 120.400 -0.225 0.000 3.088 936 K HA -0.150 4.171 4.320 0.002 0.000 0.273 936 K C 0.451 176.896 176.600 -0.258 0.000 1.111 936 K CA 0.839 57.007 56.287 -0.199 0.000 0.803 936 K CB -1.301 31.116 32.500 -0.138 0.000 1.226 936 K HN 0.421 nan 8.250 nan 0.000 0.485 937 M N 0.608 120.013 119.600 -0.324 0.000 2.475 937 M HA 0.003 4.484 4.480 0.002 0.000 0.283 937 M C 1.561 177.701 176.300 -0.267 0.000 1.165 937 M CA 0.496 55.619 55.300 -0.295 0.000 0.976 937 M CB 0.233 32.660 32.600 -0.287 0.000 1.428 937 M HN 0.229 nan 8.290 nan 0.000 0.495 938 E N 1.514 121.551 120.200 -0.270 0.000 2.401 938 E HA -0.203 4.148 4.350 0.002 0.000 0.199 938 E C 1.444 177.934 176.600 -0.184 0.000 1.023 938 E CA 0.790 57.062 56.400 -0.212 0.000 0.859 938 E CB -0.551 29.044 29.700 -0.175 0.000 0.780 938 E HN 0.668 nan 8.360 nan 0.000 0.523 939 R N -0.027 120.297 120.500 -0.293 0.000 2.241 939 R HA -0.116 4.225 4.340 0.002 0.000 0.224 939 R C 0.602 176.699 176.300 -0.339 0.000 1.101 939 R CA 1.106 56.989 56.100 -0.362 0.000 0.995 939 R CB -0.559 29.424 30.300 -0.529 0.000 0.870 939 R HN 0.135 nan 8.270 nan 0.000 0.463 940 Y N 0.704 121.016 120.300 0.019 0.000 2.524 940 Y HA 0.305 4.856 4.550 0.001 0.000 0.266 940 Y C 1.716 177.754 175.900 0.230 0.000 1.180 940 Y CA -0.845 57.336 58.100 0.134 0.000 1.244 940 Y CB 0.258 38.849 38.460 0.218 0.000 1.125 940 Y HN -0.027 nan 8.280 nan 0.000 0.524 941 K N 0.614 121.129 120.400 0.191 0.000 2.044 941 K HA -0.208 4.113 4.320 0.002 0.000 0.210 941 K C 0.960 177.693 176.600 0.221 0.000 1.049 941 K CA 2.082 58.464 56.287 0.159 0.000 0.927 941 K CB 0.028 32.553 32.500 0.042 0.000 0.713 941 K HN 0.306 nan 8.250 nan 0.000 0.443 942 D N 0.151 120.652 120.400 0.168 0.000 2.144 942 D HA -0.122 4.519 4.640 0.002 0.000 0.200 942 D C 1.574 177.979 176.300 0.175 0.000 0.978 942 D CA 0.800 54.886 54.000 0.144 0.000 0.833 942 D CB -0.424 40.433 40.800 0.094 0.000 0.961 942 D HN 0.338 nan 8.370 nan 0.000 0.470 943 N N 0.250 119.077 118.700 0.211 0.000 2.069 943 N HA -0.157 4.584 4.740 0.002 0.000 0.191 943 N C 1.907 177.498 175.510 0.136 0.000 1.031 943 N CA 0.888 54.026 53.050 0.147 0.000 0.852 943 N CB -0.386 38.175 38.487 0.124 0.000 1.018 943 N HN 0.173 nan 8.380 nan 0.000 0.423 944 F N 1.679 121.724 119.950 0.159 0.000 2.113 944 F HA -0.108 4.420 4.527 0.002 0.000 0.297 944 F C 2.835 178.781 175.800 0.243 0.000 1.103 944 F CA 1.074 59.208 58.000 0.224 0.000 1.248 944 F CB -0.695 38.423 39.000 0.198 0.000 0.999 944 F HN -0.026 nan 8.300 nan 0.000 0.475 945 T N -0.167 114.597 114.554 0.350 0.000 2.708 945 T HA -0.218 4.133 4.350 0.002 0.000 0.266 945 T C 2.245 177.035 174.700 0.149 0.000 1.037 945 T CA 1.381 63.611 62.100 0.218 0.000 1.146 945 T CB -0.726 68.237 68.868 0.157 0.000 0.865 945 T HN 0.294 nan 8.240 nan 0.000 0.435 946 A N 1.223 124.121 122.820 0.130 0.000 1.978 946 A HA 0.172 4.493 4.320 0.002 0.000 0.220 946 A C 2.306 179.927 177.584 0.061 0.000 1.170 946 A CA 1.667 53.752 52.037 0.080 0.000 0.636 946 A CB -0.704 18.338 19.000 0.069 0.000 0.810 946 A HN 0.518 nan 8.150 nan 0.000 0.448 947 A N -1.745 121.130 122.820 0.092 0.000 2.307 947 A HA 0.446 4.767 4.320 0.002 0.000 0.218 947 A C 1.586 179.121 177.584 -0.081 0.000 1.228 947 A CA 0.977 53.039 52.037 0.042 0.000 0.857 947 A CB -0.979 18.100 19.000 0.131 0.000 0.897 947 A HN 1.870 nan 8.150 nan 0.000 0.495 948 G N -1.498 107.290 108.800 -0.019 0.000 2.176 948 G HA2 -0.299 3.662 3.960 0.002 0.000 0.252 948 G HA3 -0.299 3.662 3.960 0.002 0.000 0.252 948 G C -0.177 174.625 174.900 -0.163 0.000 1.024 948 G CA 0.280 45.329 45.100 -0.084 0.000 0.755 948 G HN 0.461 nan 8.290 nan 0.000 0.507 949 Y N 1.031 121.405 120.300 0.123 0.000 2.632 949 Y HA 0.314 4.865 4.550 0.001 0.000 0.336 949 Y C 1.353 177.354 175.900 0.168 0.000 1.237 949 Y CA -0.583 57.623 58.100 0.176 0.000 1.595 949 Y CB 0.340 39.005 38.460 0.340 0.000 1.508 949 Y HN 0.177 nan 8.280 nan 0.000 0.480 950 N N 0.197 119.004 118.700 0.179 0.000 2.254 950 N HA 0.017 4.758 4.740 0.002 0.000 0.190 950 N C -0.047 175.529 175.510 0.110 0.000 1.107 950 N CA 0.195 53.325 53.050 0.132 0.000 0.869 950 N CB 0.592 39.125 38.487 0.076 0.000 0.983 950 N HN 0.443 nan 8.380 nan 0.000 0.487 951 S N -1.053 114.716 115.700 0.115 0.000 2.599 951 S HA 0.492 4.963 4.470 0.002 0.000 0.287 951 S C 0.743 175.382 174.600 0.064 0.000 1.105 951 S CA -0.744 57.502 58.200 0.077 0.000 0.899 951 S CB 1.573 64.805 63.200 0.053 0.000 1.100 951 S HN -0.046 nan 8.310 nan 0.000 0.482 952 L N 0.745 121.977 121.223 0.014 0.000 2.313 952 L HA 0.061 4.402 4.340 0.002 0.000 0.214 952 L C 2.176 179.004 176.870 -0.069 0.000 1.119 952 L CA 0.824 55.618 54.840 -0.077 0.000 0.809 952 L CB -0.474 41.537 42.059 -0.080 0.000 0.933 952 L HN 0.701 nan 8.230 nan 0.000 0.449 953 E N 0.172 120.365 120.200 -0.012 0.000 2.058 953 E HA -0.226 4.125 4.350 0.002 0.000 0.194 953 E C 2.350 178.962 176.600 0.021 0.000 0.997 953 E CA 1.821 58.220 56.400 -0.002 0.000 0.801 953 E CB -0.361 29.345 29.700 0.011 0.000 0.746 953 E HN 0.488 nan 8.360 nan 0.000 0.450 954 S N -0.057 115.685 115.700 0.070 0.000 2.383 954 S HA -0.093 4.378 4.470 0.002 0.000 0.227 954 S C 2.191 176.925 174.600 0.224 0.000 1.026 954 S CA 0.910 59.200 58.200 0.151 0.000 0.981 954 S CB -0.566 62.734 63.200 0.167 0.000 0.818 954 S HN 0.078 nan 8.310 nan 0.000 0.472 955 V N 2.663 122.658 119.914 0.135 0.000 2.343 955 V HA -0.120 4.001 4.120 0.002 0.000 0.247 955 V C 3.088 179.106 176.094 -0.128 0.000 1.051 955 V CA 1.701 63.977 62.300 -0.041 0.000 1.036 955 V CB -1.428 30.221 31.823 -0.290 0.000 0.654 955 V HN 0.664 nan 8.190 nan 0.000 0.451 956 A N -0.267 122.471 122.820 -0.137 0.000 2.070 956 A HA -0.174 4.147 4.320 0.002 0.000 0.220 956 A C 2.235 179.789 177.584 -0.051 0.000 1.159 956 A CA 1.293 53.256 52.037 -0.122 0.000 0.656 956 A CB -0.448 18.489 19.000 -0.105 0.000 0.800 956 A HN 0.554 nan 8.150 nan 0.000 0.453 957 R N -1.128 119.370 120.500 -0.004 0.000 2.310 957 R HA 0.224 4.565 4.340 0.002 0.000 0.202 957 R C -0.081 176.238 176.300 0.032 0.000 0.933 957 R CA -0.129 55.983 56.100 0.020 0.000 1.054 957 R CB -0.144 30.181 30.300 0.042 0.000 0.985 957 R HN 0.498 nan 8.270 nan 0.000 0.489 958 M N 1.082 120.694 119.600 0.019 0.000 2.238 958 M HA 0.045 4.526 4.480 0.002 0.000 0.347 958 M C 0.720 177.017 176.300 -0.005 0.000 1.173 958 M CA 0.291 55.596 55.300 0.009 0.000 1.147 958 M CB 1.180 33.741 32.600 -0.065 0.000 1.547 958 M HN 0.023 nan 8.290 nan 0.000 0.455 959 T N -1.102 113.451 114.554 -0.001 0.000 2.910 959 T HA 0.344 4.695 4.350 0.002 0.000 0.279 959 T C 0.891 175.580 174.700 -0.019 0.000 0.989 959 T CA -0.942 61.154 62.100 -0.007 0.000 0.968 959 T CB 0.998 69.865 68.868 -0.001 0.000 1.135 959 T HN 0.582 nan 8.240 nan 0.000 0.562 960 I N 1.035 121.595 120.570 -0.017 0.000 2.248 960 I HA -0.141 4.030 4.170 0.002 0.000 0.248 960 I C 2.323 178.420 176.117 -0.034 0.000 1.107 960 I CA 1.594 62.879 61.300 -0.024 0.000 1.373 960 I CB -0.774 37.216 38.000 -0.017 0.000 1.055 960 I HN 0.797 nan 8.210 nan 0.000 0.418 961 E N 0.013 120.199 120.200 -0.023 0.000 2.077 961 E HA -0.227 4.124 4.350 0.002 0.000 0.193 961 E C 1.805 178.388 176.600 -0.028 0.000 0.989 961 E CA 1.468 57.855 56.400 -0.022 0.000 0.800 961 E CB -0.303 29.391 29.700 -0.009 0.000 0.746 961 E HN 0.579 nan 8.360 nan 0.000 0.452 962 D N 0.596 120.982 120.400 -0.023 0.000 2.117 962 D HA -0.127 4.514 4.640 0.002 0.000 0.197 962 D C 2.166 178.392 176.300 -0.124 0.000 0.987 962 D CA 0.862 54.845 54.000 -0.027 0.000 0.829 962 D CB -0.167 40.635 40.800 0.004 0.000 0.961 962 D HN 0.038 nan 8.370 nan 0.000 0.460 963 V N 1.367 121.200 119.914 -0.135 0.000 2.295 963 V HA -0.252 3.869 4.120 0.002 0.000 0.246 963 V C 2.574 178.564 176.094 -0.174 0.000 1.049 963 V CA 1.423 63.612 62.300 -0.184 0.000 1.024 963 V CB -0.421 31.337 31.823 -0.108 0.000 0.648 963 V HN 0.184 nan 8.190 nan 0.000 0.447 964 M N -0.516 119.019 119.600 -0.109 0.000 2.159 964 M HA -0.153 4.328 4.480 0.002 0.000 0.263 964 M C 2.369 178.618 176.300 -0.086 0.000 1.063 964 M CA 1.651 56.897 55.300 -0.089 0.000 1.110 964 M CB -0.529 32.038 32.600 -0.056 0.000 1.374 964 M HN 0.244 nan 8.290 nan 0.000 0.411 965 S N 0.784 116.438 115.700 -0.076 0.000 2.419 965 S HA -0.029 4.442 4.470 0.002 0.000 0.233 965 S C 1.682 176.236 174.600 -0.076 0.000 1.016 965 S CA 0.918 59.085 58.200 -0.055 0.000 0.974 965 S CB -0.339 62.848 63.200 -0.022 0.000 0.786 965 S HN 0.428 nan 8.310 nan 0.000 0.492 966 L N 0.472 121.606 121.223 -0.149 0.000 2.610 966 L HA 0.128 4.469 4.340 0.002 0.000 0.232 966 L C 1.684 178.473 176.870 -0.135 0.000 1.149 966 L CA 0.433 55.158 54.840 -0.191 0.000 0.872 966 L CB -0.651 41.155 42.059 -0.422 0.000 0.992 966 L HN 0.481 nan 8.230 nan 0.000 0.447 967 G N 1.053 109.788 108.800 -0.108 0.000 2.143 967 G HA2 -0.298 3.663 3.960 0.002 0.000 0.248 967 G HA3 -0.298 3.663 3.960 0.002 0.000 0.248 967 G C 0.165 175.011 174.900 -0.091 0.000 0.991 967 G CA -0.186 44.875 45.100 -0.065 0.000 0.689 967 G HN 0.323 nan 8.290 nan 0.000 0.522 968 I N 1.972 122.413 120.570 -0.215 0.000 2.347 968 I HA 0.293 4.464 4.170 0.002 0.000 0.294 968 I C 1.753 177.779 176.117 -0.151 0.000 1.090 968 I CA 0.648 61.753 61.300 -0.326 0.000 1.314 968 I CB 1.036 38.686 38.000 -0.584 0.000 1.423 968 I HN 0.295 nan 8.210 nan 0.000 0.503 969 T N 3.179 117.693 114.554 -0.066 0.000 2.978 969 T HA 0.275 4.626 4.350 0.002 0.000 0.248 969 T C 0.691 175.360 174.700 -0.053 0.000 1.018 969 T CA -0.194 61.878 62.100 -0.047 0.000 1.026 969 T CB 0.080 68.934 68.868 -0.024 0.000 1.032 969 T HN 0.240 nan 8.240 nan 0.000 0.485 970 L N 2.683 123.861 121.223 -0.075 0.000 2.513 970 L HA 0.127 4.468 4.340 0.002 0.000 0.272 970 L C 1.677 178.493 176.870 -0.091 0.000 1.187 970 L CA -0.385 54.364 54.840 -0.152 0.000 0.895 970 L CB 0.950 42.755 42.059 -0.424 0.000 1.147 970 L HN 0.022 nan 8.230 nan 0.000 0.483 971 V N 3.832 123.708 119.914 -0.063 0.000 2.407 971 V HA -0.211 3.910 4.120 0.002 0.000 0.248 971 V C 2.197 178.297 176.094 0.009 0.000 1.055 971 V CA 2.202 64.488 62.300 -0.023 0.000 1.049 971 V CB -0.707 31.104 31.823 -0.019 0.000 0.662 971 V HN 1.102 nan 8.190 nan 0.000 0.455 972 G N -1.405 107.398 108.800 0.005 0.000 2.422 972 G HA2 -0.234 3.727 3.960 0.002 0.000 0.218 972 G HA3 -0.234 3.727 3.960 0.002 0.000 0.218 972 G C 1.348 176.370 174.900 0.205 0.000 1.146 972 G CA 0.897 46.044 45.100 0.079 0.000 0.769 972 G HN 0.638 nan 8.290 nan 0.000 0.547 973 H N -0.165 118.926 119.070 0.034 0.000 2.363 973 H HA -0.001 4.556 4.556 0.001 0.000 0.301 973 H C 2.887 178.212 175.328 -0.004 0.000 1.074 973 H CA 0.898 56.975 56.048 0.048 0.000 1.354 973 H CB 0.188 30.022 29.762 0.120 0.000 1.397 973 H HN 0.383 nan 8.280 nan 0.000 0.516 974 Q N 1.074 120.934 119.800 0.099 0.000 2.096 974 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 974 Q C 2.047 178.071 176.000 0.039 0.000 0.982 974 Q CA 1.400 57.218 55.803 0.025 0.000 0.850 974 Q CB 0.025 28.759 28.738 -0.006 0.000 0.901 974 Q HN 0.455 nan 8.270 nan 0.000 0.422 975 K N 0.458 120.888 120.400 0.050 0.000 2.062 975 K HA -0.128 4.193 4.320 0.002 0.000 0.205 975 K C 2.058 178.687 176.600 0.048 0.000 1.051 975 K CA 1.029 57.341 56.287 0.041 0.000 0.941 975 K CB -0.048 32.474 32.500 0.037 0.000 0.719 975 K HN -0.088 nan 8.250 nan 0.000 0.440 976 K N 1.911 122.347 120.400 0.060 0.000 2.020 976 K HA -0.129 4.192 4.320 0.002 0.000 0.212 976 K C 1.789 178.420 176.600 0.052 0.000 1.050 976 K CA 1.469 57.782 56.287 0.043 0.000 0.929 976 K CB -0.389 32.126 32.500 0.025 0.000 0.714 976 K HN 0.064 nan 8.250 nan 0.000 0.443 977 I N 0.043 120.652 120.570 0.065 0.000 2.142 977 I HA -0.290 3.881 4.170 0.002 0.000 0.240 977 I C 2.252 178.471 176.117 0.170 0.000 1.078 977 I CA 1.094 62.480 61.300 0.143 0.000 1.343 977 I CB -0.284 37.806 38.000 0.150 0.000 1.046 977 I HN 0.234 nan 8.210 nan 0.000 0.405 978 M N -0.026 119.630 119.600 0.092 0.000 2.108 978 M HA -0.216 4.265 4.480 0.002 0.000 0.261 978 M C 2.598 178.919 176.300 0.035 0.000 1.066 978 M CA 1.614 56.947 55.300 0.055 0.000 1.107 978 M CB -1.453 31.163 32.600 0.026 0.000 1.356 978 M HN 0.192 nan 8.290 nan 0.000 0.406 979 S N -0.594 115.125 115.700 0.032 0.000 2.368 979 S HA -0.128 4.343 4.470 0.002 0.000 0.225 979 S C 2.226 176.809 174.600 -0.027 0.000 1.030 979 S CA 1.904 60.104 58.200 0.001 0.000 0.999 979 S CB -0.210 62.995 63.200 0.008 0.000 0.844 979 S HN 0.547 nan 8.310 nan 0.000 0.459 980 S N 0.368 116.095 115.700 0.045 0.000 2.383 980 S HA 0.054 4.526 4.470 0.002 0.000 0.227 980 S C 1.800 176.409 174.600 0.016 0.000 1.026 980 S CA 1.065 59.311 58.200 0.077 0.000 0.981 980 S CB -0.479 62.926 63.200 0.342 0.000 0.818 980 S HN 0.584 nan 8.310 nan 0.000 0.472 981 I N 1.348 121.951 120.570 0.055 0.000 2.226 981 I HA -0.201 3.970 4.170 0.002 0.000 0.245 981 I C 2.907 178.960 176.117 -0.106 0.000 1.100 981 I CA 1.420 62.674 61.300 -0.076 0.000 1.374 981 I CB -0.418 37.568 38.000 -0.024 0.000 1.057 981 I HN 0.449 nan 8.210 nan 0.000 0.413 982 Q N 0.655 120.408 119.800 -0.079 0.000 2.002 982 Q HA -0.268 4.073 4.340 0.002 0.000 0.204 982 Q C 2.314 178.237 176.000 -0.129 0.000 0.988 982 Q CA 3.142 58.894 55.803 -0.085 0.000 0.843 982 Q CB -0.276 28.424 28.738 -0.064 0.000 0.908 982 Q HN 0.638 nan 8.270 nan 0.000 0.420 983 T N -0.865 113.552 114.554 -0.228 0.000 2.720 983 T HA -0.244 4.107 4.350 0.002 0.000 0.268 983 T C 1.904 176.452 174.700 -0.254 0.000 1.037 983 T CA 1.764 63.647 62.100 -0.362 0.000 1.144 983 T CB -0.444 67.871 68.868 -0.920 0.000 0.864 983 T HN 0.325 nan 8.240 nan 0.000 0.444 984 M N 1.058 120.518 119.600 -0.232 0.000 2.065 984 M HA -0.072 4.409 4.480 0.002 0.000 0.259 984 M C 2.694 178.960 176.300 -0.057 0.000 1.069 984 M CA 1.958 57.207 55.300 -0.086 0.000 1.110 984 M CB -0.228 32.266 32.600 -0.176 0.000 1.328 984 M HN 0.212 nan 8.290 nan 0.000 0.405 985 R N 0.065 120.516 120.500 -0.082 0.000 2.105 985 R HA -0.159 4.182 4.340 0.002 0.000 0.239 985 R C 1.942 178.226 176.300 -0.026 0.000 1.135 985 R CA 1.693 57.761 56.100 -0.053 0.000 0.967 985 R CB -0.527 29.741 30.300 -0.054 0.000 0.861 985 R HN 0.531 nan 8.270 nan 0.000 0.442 986 A N 0.591 123.397 122.820 -0.025 0.000 1.978 986 A HA -0.191 4.130 4.320 0.002 0.000 0.220 986 A C 1.892 179.485 177.584 0.016 0.000 1.170 986 A CA 1.494 53.528 52.037 -0.004 0.000 0.636 986 A CB -0.231 18.767 19.000 -0.003 0.000 0.810 986 A HN 0.554 nan 8.150 nan 0.000 0.448 987 Q N -2.388 117.430 119.800 0.031 0.000 2.391 987 Q HA 0.284 4.625 4.340 0.002 0.000 0.211 987 Q C 1.891 177.907 176.000 0.026 0.000 0.908 987 Q CA 0.602 56.432 55.803 0.045 0.000 0.920 987 Q CB 0.217 29.010 28.738 0.092 0.000 1.056 987 Q HN 0.715 nan 8.270 nan 0.000 0.523 988 M N -0.177 119.432 119.600 0.014 0.000 2.552 988 M HA 0.148 4.629 4.480 0.002 0.000 0.264 988 M C 0.170 176.470 176.300 -0.001 0.000 1.159 988 M CA 0.616 55.919 55.300 0.004 0.000 1.176 988 M CB 0.777 33.371 32.600 -0.010 0.000 1.327 988 M HN -0.001 nan 8.290 nan 0.000 0.481 989 L N 0.000 121.220 121.223 -0.004 0.000 0.000 989 L HA 0.000 4.341 4.340 0.002 0.000 0.000 989 L CA 0.000 54.837 54.840 -0.004 0.000 0.000 989 L CB 0.000 42.054 42.059 -0.009 0.000 0.000 989 L HN 0.000 nan 8.230 nan 0.000 0.000