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 3kuy_1_D DATA FIRST_RESID 28 DATA SEQUENCE KTRKESYAIY VYKVLKQVHP DTGISSKAMS IMNSFVNDVF ERIAGEASRL DATA SEQUENCE AHYNKRSTIT SREIQTAVRL LLPGELAKHA VSEGTKAVTK YTSAK 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.594 176.600 -0.011 0.000 0.988 28 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 28 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 29 T N 1.269 115.816 114.554 -0.011 0.000 2.926 29 T HA 0.142 4.493 4.350 0.002 0.000 0.307 29 T C 0.051 174.742 174.700 -0.016 0.000 1.059 29 T CA -0.275 61.818 62.100 -0.013 0.000 1.122 29 T CB 0.323 69.183 68.868 -0.013 0.000 0.972 29 T HN 0.474 nan 8.240 nan 0.000 0.545 30 R N 3.684 124.172 120.500 -0.019 0.000 2.288 30 R HA 0.264 4.605 4.340 0.002 0.000 0.330 30 R C 0.095 176.379 176.300 -0.028 0.000 1.069 30 R CA -0.475 55.611 56.100 -0.023 0.000 0.941 30 R CB -0.092 30.193 30.300 -0.025 0.000 0.998 30 R HN 0.476 nan 8.270 nan 0.000 0.452 31 K N 3.202 123.586 120.400 -0.026 0.000 2.220 31 K HA 0.116 4.438 4.320 0.002 0.000 0.283 31 K C -0.735 175.842 176.600 -0.039 0.000 1.098 31 K CA -0.317 55.953 56.287 -0.029 0.000 0.928 31 K CB 0.772 33.261 32.500 -0.019 0.000 1.214 31 K HN 0.567 nan 8.250 nan 0.000 0.442 32 E N 1.920 122.085 120.200 -0.058 0.000 2.415 32 E HA -0.015 4.336 4.350 0.002 0.000 0.262 32 E C -0.095 176.446 176.600 -0.098 0.000 1.038 32 E CA 0.297 56.646 56.400 -0.085 0.000 0.921 32 E CB 0.874 30.500 29.700 -0.124 0.000 0.950 32 E HN 0.840 nan 8.360 nan 0.000 0.438 33 S N 1.666 117.305 115.700 -0.101 0.000 2.903 33 S HA 0.310 4.782 4.470 0.002 0.000 0.314 33 S C -0.386 174.131 174.600 -0.139 0.000 1.177 33 S CA -0.734 57.418 58.200 -0.080 0.000 0.859 33 S CB 0.317 63.537 63.200 0.032 0.000 1.265 33 S HN 0.535 nan 8.310 nan 0.000 0.584 34 Y N 0.217 120.596 120.300 0.132 0.000 2.555 34 Y HA 0.516 5.068 4.550 0.003 0.000 0.259 34 Y C 2.194 178.249 175.900 0.259 0.000 1.179 34 Y CA -0.034 58.218 58.100 0.253 0.000 1.230 34 Y CB -0.078 38.472 38.460 0.150 0.000 1.146 34 Y HN 0.821 nan 8.280 nan 0.000 0.526 35 A N 1.048 124.013 122.820 0.242 0.000 1.908 35 A HA -0.213 4.108 4.320 0.002 0.000 0.218 35 A C 2.100 179.752 177.584 0.113 0.000 1.181 35 A CA 2.202 54.334 52.037 0.157 0.000 0.627 35 A CB -0.904 18.140 19.000 0.073 0.000 0.818 35 A HN 0.642 nan 8.150 nan 0.000 0.445 36 I N -4.453 116.086 120.570 -0.051 0.000 2.617 36 I HA -0.123 4.048 4.170 0.002 0.000 0.256 36 I C 2.137 178.167 176.117 -0.145 0.000 1.167 36 I CA 1.219 62.411 61.300 -0.181 0.000 1.469 36 I CB -0.501 37.263 38.000 -0.393 0.000 1.098 36 I HN 0.307 nan 8.210 nan 0.000 0.436 37 Y N 1.217 121.608 120.300 0.151 0.000 2.269 37 Y HA 0.015 4.566 4.550 0.001 0.000 0.294 37 Y C 2.729 178.722 175.900 0.154 0.000 1.120 37 Y CA 0.931 59.122 58.100 0.152 0.000 1.159 37 Y CB -0.630 37.938 38.460 0.181 0.000 1.024 37 Y HN -0.100 nan 8.280 nan 0.000 0.532 38 V N -0.487 119.619 119.914 0.320 0.000 2.287 38 V HA -0.344 3.777 4.120 0.002 0.000 0.248 38 V C 2.018 178.217 176.094 0.174 0.000 1.053 38 V CA 2.096 64.530 62.300 0.223 0.000 1.027 38 V CB -0.768 31.183 31.823 0.213 0.000 0.646 38 V HN 0.459 nan 8.190 nan 0.000 0.447 39 Y N 0.779 121.120 120.300 0.068 0.000 2.181 39 Y HA -0.245 4.307 4.550 0.002 0.000 0.288 39 Y C 2.521 178.441 175.900 0.033 0.000 1.146 39 Y CA 1.955 60.076 58.100 0.036 0.000 1.164 39 Y CB -0.131 38.333 38.460 0.006 0.000 0.982 39 Y HN 0.163 nan 8.280 nan 0.000 0.515 40 K N -0.587 119.922 120.400 0.181 0.000 1.987 40 K HA -0.227 4.095 4.320 0.002 0.000 0.216 40 K C 1.918 178.533 176.600 0.025 0.000 1.051 40 K CA 2.240 58.589 56.287 0.103 0.000 0.942 40 K CB -0.758 31.814 32.500 0.120 0.000 0.722 40 K HN 0.152 nan 8.250 nan 0.000 0.444 41 V N 1.835 121.782 119.914 0.056 0.000 2.380 41 V HA -0.270 3.852 4.120 0.002 0.000 0.251 41 V C 2.248 178.327 176.094 -0.026 0.000 1.063 41 V CA 1.674 63.991 62.300 0.029 0.000 1.055 41 V CB -0.536 31.325 31.823 0.064 0.000 0.657 41 V HN 0.311 nan 8.190 nan 0.000 0.455 42 L N 0.227 121.410 121.223 -0.067 0.000 2.012 42 L HA -0.163 4.178 4.340 0.002 0.000 0.210 42 L C 2.392 179.171 176.870 -0.150 0.000 1.073 42 L CA 2.028 56.794 54.840 -0.124 0.000 0.748 42 L CB -0.814 41.106 42.059 -0.232 0.000 0.891 42 L HN 0.136 nan 8.230 nan 0.000 0.431 43 K N -0.281 119.987 120.400 -0.220 0.000 2.209 43 K HA -0.132 4.189 4.320 0.002 0.000 0.204 43 K C 2.089 178.642 176.600 -0.080 0.000 1.048 43 K CA 1.284 57.473 56.287 -0.163 0.000 0.940 43 K CB -0.284 32.128 32.500 -0.146 0.000 0.729 43 K HN 0.612 nan 8.250 nan 0.000 0.451 44 Q N 0.214 119.976 119.800 -0.064 0.000 2.079 44 Q HA -0.103 4.238 4.340 0.002 0.000 0.200 44 Q C 2.063 178.009 176.000 -0.089 0.000 0.974 44 Q CA 1.735 57.507 55.803 -0.053 0.000 0.840 44 Q CB 0.021 28.740 28.738 -0.032 0.000 0.898 44 Q HN 0.272 nan 8.270 nan 0.000 0.430 45 V N -3.738 116.108 119.914 -0.113 0.000 3.125 45 V HA 0.080 4.201 4.120 0.002 0.000 0.249 45 V C 0.628 176.475 176.094 -0.412 0.000 1.113 45 V CA 0.653 62.813 62.300 -0.234 0.000 1.106 45 V CB 0.133 31.829 31.823 -0.211 0.000 0.768 45 V HN 0.232 nan 8.190 nan 0.000 0.468 46 H N 0.568 119.597 119.070 -0.068 0.000 2.607 46 H HA 0.365 4.922 4.556 0.002 0.000 0.248 46 H C -2.380 172.902 175.328 -0.076 0.000 1.355 46 H CA -1.445 54.564 56.048 -0.065 0.000 1.524 46 H CB 1.718 31.441 29.762 -0.065 0.000 1.563 46 H HN 0.231 nan 8.280 nan 0.000 0.509 47 P HA -0.106 nan 4.420 nan 0.000 0.221 47 P C 0.517 177.818 177.300 0.002 0.000 1.145 47 P CA 1.259 64.355 63.100 -0.006 0.000 0.795 47 P CB 0.494 32.190 31.700 -0.007 0.000 0.775 48 D N -2.570 117.843 120.400 0.021 0.000 2.479 48 D HA 0.083 4.724 4.640 0.002 0.000 0.218 48 D C -0.012 176.289 176.300 0.002 0.000 1.177 48 D CA 0.344 54.352 54.000 0.013 0.000 0.830 48 D CB 0.133 40.943 40.800 0.016 0.000 1.014 48 D HN 0.089 nan 8.370 nan 0.000 0.503 49 T N 0.414 114.963 114.554 -0.008 0.000 2.829 49 T HA 0.585 4.936 4.350 0.002 0.000 0.282 49 T C 0.673 175.345 174.700 -0.047 0.000 0.990 49 T CA -0.592 61.484 62.100 -0.040 0.000 1.028 49 T CB 2.241 71.060 68.868 -0.082 0.000 0.951 49 T HN 0.033 nan 8.240 nan 0.000 0.460 50 G N 1.132 109.921 108.800 -0.018 0.000 2.671 50 G HA2 0.781 4.742 3.960 0.002 0.000 0.275 50 G HA3 0.781 4.742 3.960 0.002 0.000 0.275 50 G C -1.180 173.733 174.900 0.021 0.000 1.368 50 G CA -0.685 44.430 45.100 0.025 0.000 1.044 50 G HN 0.771 nan 8.290 nan 0.000 0.543 51 I N 0.270 120.888 120.570 0.081 0.000 2.610 51 I HA 0.313 4.484 4.170 0.002 0.000 0.289 51 I C 0.375 176.536 176.117 0.073 0.000 1.163 51 I CA -0.693 60.645 61.300 0.064 0.000 1.044 51 I CB 1.923 39.967 38.000 0.074 0.000 1.251 51 I HN 0.698 nan 8.210 nan 0.000 0.424 52 S N 3.934 119.659 115.700 0.042 0.000 2.576 52 S HA 0.051 4.523 4.470 0.002 0.000 0.272 52 S C 1.302 175.927 174.600 0.042 0.000 1.352 52 S CA 0.227 58.448 58.200 0.036 0.000 1.021 52 S CB 1.487 64.700 63.200 0.021 0.000 0.887 52 S HN 0.808 nan 8.310 nan 0.000 0.542 53 S N 1.807 117.527 115.700 0.034 0.000 2.428 53 S HA -0.060 4.412 4.470 0.002 0.000 0.230 53 S C 1.523 176.144 174.600 0.035 0.000 1.014 53 S CA 0.635 58.856 58.200 0.035 0.000 0.957 53 S CB -0.480 62.734 63.200 0.023 0.000 0.784 53 S HN 0.782 nan 8.310 nan 0.000 0.499 54 K N 1.373 121.790 120.400 0.028 0.000 2.057 54 K HA 0.145 4.467 4.320 0.002 0.000 0.206 54 K C 2.583 179.202 176.600 0.031 0.000 1.050 54 K CA 1.078 57.381 56.287 0.027 0.000 0.935 54 K CB -0.549 31.963 32.500 0.019 0.000 0.715 54 K HN 0.473 nan 8.250 nan 0.000 0.439 55 A N 1.299 124.136 122.820 0.028 0.000 1.908 55 A HA -0.243 4.078 4.320 0.002 0.000 0.218 55 A C 2.132 179.742 177.584 0.045 0.000 1.181 55 A CA 1.857 53.910 52.037 0.026 0.000 0.627 55 A CB -0.472 18.538 19.000 0.018 0.000 0.818 55 A HN 0.286 nan 8.150 nan 0.000 0.445 56 M N -0.212 119.424 119.600 0.060 0.000 2.086 56 M HA -0.071 4.410 4.480 0.002 0.000 0.261 56 M C 2.240 178.593 176.300 0.088 0.000 1.067 56 M CA 2.201 57.551 55.300 0.084 0.000 1.116 56 M CB -0.782 31.874 32.600 0.092 0.000 1.348 56 M HN 0.364 nan 8.290 nan 0.000 0.407 57 S N 0.136 115.879 115.700 0.071 0.000 2.369 57 S HA -0.201 4.271 4.470 0.002 0.000 0.225 57 S C 1.913 176.563 174.600 0.082 0.000 1.043 57 S CA 2.145 60.388 58.200 0.071 0.000 1.074 57 S CB -0.621 62.610 63.200 0.052 0.000 0.962 57 S HN 0.581 nan 8.310 nan 0.000 0.433 58 I N 1.376 121.988 120.570 0.070 0.000 2.151 58 I HA -0.263 3.909 4.170 0.002 0.000 0.243 58 I C 2.625 178.815 176.117 0.120 0.000 1.080 58 I CA 1.370 62.717 61.300 0.079 0.000 1.339 58 I CB -0.350 37.678 38.000 0.047 0.000 1.039 58 I HN 0.349 nan 8.210 nan 0.000 0.409 59 M N -0.005 119.659 119.600 0.107 0.000 2.106 59 M HA -0.247 4.234 4.480 0.002 0.000 0.259 59 M C 2.162 178.583 176.300 0.201 0.000 1.068 59 M CA 1.739 57.129 55.300 0.150 0.000 1.100 59 M CB -1.744 30.924 32.600 0.114 0.000 1.351 59 M HN 0.280 nan 8.290 nan 0.000 0.404 60 N N 0.226 119.027 118.700 0.168 0.000 2.166 60 N HA -0.092 4.649 4.740 0.002 0.000 0.186 60 N C 1.592 177.189 175.510 0.145 0.000 1.019 60 N CA 1.707 54.866 53.050 0.182 0.000 0.856 60 N CB -0.086 38.506 38.487 0.175 0.000 0.993 60 N HN 0.224 nan 8.380 nan 0.000 0.426 61 S N -0.501 115.279 115.700 0.133 0.000 2.383 61 S HA -0.066 4.406 4.470 0.002 0.000 0.227 61 S C 1.578 176.246 174.600 0.112 0.000 1.026 61 S CA 0.713 58.978 58.200 0.109 0.000 0.981 61 S CB -0.441 62.820 63.200 0.103 0.000 0.818 61 S HN 0.507 nan 8.310 nan 0.000 0.472 62 F N 2.577 122.531 119.950 0.008 0.000 2.102 62 F HA -0.118 4.411 4.527 0.002 0.000 0.298 62 F C 2.081 177.860 175.800 -0.036 0.000 1.105 62 F CA 1.096 59.092 58.000 -0.007 0.000 1.239 62 F CB -0.687 38.308 39.000 -0.008 0.000 0.991 62 F HN -0.044 nan 8.300 nan 0.000 0.474 63 V N 1.415 121.195 119.914 -0.223 0.000 2.255 63 V HA -0.356 3.765 4.120 0.002 0.000 0.247 63 V C 2.324 178.210 176.094 -0.347 0.000 1.051 63 V CA 2.295 64.323 62.300 -0.454 0.000 1.018 63 V CB -0.939 30.518 31.823 -0.610 0.000 0.641 63 V HN 0.412 nan 8.190 nan 0.000 0.445 64 N N 0.055 118.653 118.700 -0.170 0.000 2.149 64 N HA -0.206 4.535 4.740 0.002 0.000 0.188 64 N C 1.651 177.162 175.510 0.001 0.000 1.019 64 N CA 1.866 54.897 53.050 -0.031 0.000 0.857 64 N CB -0.410 38.099 38.487 0.036 0.000 0.997 64 N HN 0.574 nan 8.380 nan 0.000 0.426 65 D N 0.825 121.185 120.400 -0.066 0.000 2.077 65 D HA -0.093 4.549 4.640 0.002 0.000 0.193 65 D C 2.021 178.263 176.300 -0.097 0.000 0.989 65 D CA 0.933 54.896 54.000 -0.061 0.000 0.831 65 D CB -0.186 40.575 40.800 -0.065 0.000 0.979 65 D HN -0.061 nan 8.370 nan 0.000 0.449 66 V N 0.619 120.380 119.914 -0.256 0.000 2.324 66 V HA -0.230 3.892 4.120 0.002 0.000 0.250 66 V C 2.352 178.369 176.094 -0.129 0.000 1.060 66 V CA 1.887 64.034 62.300 -0.256 0.000 1.042 66 V CB -0.901 30.633 31.823 -0.481 0.000 0.650 66 V HN 0.238 nan 8.190 nan 0.000 0.450 67 F N 1.239 121.053 119.950 -0.227 0.000 2.065 67 F HA -0.259 4.268 4.527 0.001 0.000 0.298 67 F C 2.464 178.206 175.800 -0.097 0.000 1.112 67 F CA 2.431 60.343 58.000 -0.146 0.000 1.212 67 F CB -0.226 38.705 39.000 -0.115 0.000 0.975 67 F HN 0.154 nan 8.300 nan 0.000 0.476 68 E N -0.082 120.247 120.200 0.216 0.000 2.070 68 E HA -0.255 4.097 4.350 0.002 0.000 0.197 68 E C 2.269 178.844 176.600 -0.041 0.000 1.004 68 E CA 1.801 58.268 56.400 0.110 0.000 0.805 68 E CB -0.167 29.599 29.700 0.109 0.000 0.744 68 E HN 0.455 nan 8.360 nan 0.000 0.451 69 R N 0.037 120.504 120.500 -0.055 0.000 2.115 69 R HA -0.060 4.281 4.340 0.002 0.000 0.230 69 R C 2.362 178.596 176.300 -0.111 0.000 1.111 69 R CA 0.902 56.960 56.100 -0.069 0.000 0.976 69 R CB -0.249 30.018 30.300 -0.055 0.000 0.870 69 R HN 0.222 nan 8.270 nan 0.000 0.445 70 I N 0.832 121.303 120.570 -0.166 0.000 2.193 70 I HA -0.210 3.961 4.170 0.002 0.000 0.240 70 I C 2.632 178.608 176.117 -0.236 0.000 1.084 70 I CA 1.180 62.365 61.300 -0.192 0.000 1.365 70 I CB -0.391 37.481 38.000 -0.213 0.000 1.064 70 I HN 0.133 nan 8.210 nan 0.000 0.410 71 A N 0.838 123.444 122.820 -0.357 0.000 1.948 71 A HA -0.172 4.149 4.320 0.002 0.000 0.220 71 A C 2.371 179.840 177.584 -0.192 0.000 1.177 71 A CA 2.035 53.866 52.037 -0.344 0.000 0.636 71 A CB -1.492 17.203 19.000 -0.510 0.000 0.815 71 A HN 0.497 nan 8.150 nan 0.000 0.449 72 G N -0.459 108.258 108.800 -0.140 0.000 2.453 72 G HA2 -0.207 3.754 3.960 0.002 0.000 0.215 72 G HA3 -0.207 3.754 3.960 0.002 0.000 0.215 72 G C 1.352 176.194 174.900 -0.097 0.000 1.201 72 G CA 0.874 45.923 45.100 -0.085 0.000 0.784 72 G HN 0.490 nan 8.290 nan 0.000 0.545 73 E N 0.965 121.107 120.200 -0.096 0.000 2.171 73 E HA -0.158 4.193 4.350 0.002 0.000 0.197 73 E C 2.862 179.381 176.600 -0.135 0.000 0.997 73 E CA 1.098 57.441 56.400 -0.096 0.000 0.810 73 E CB -0.437 29.220 29.700 -0.073 0.000 0.738 73 E HN 0.389 nan 8.360 nan 0.000 0.467 74 A N 0.995 123.725 122.820 -0.151 0.000 1.873 74 A HA -0.167 4.154 4.320 0.002 0.000 0.215 74 A C 2.423 179.890 177.584 -0.195 0.000 1.186 74 A CA 1.816 53.754 52.037 -0.165 0.000 0.616 74 A CB -0.704 18.190 19.000 -0.177 0.000 0.823 74 A HN 0.261 nan 8.150 nan 0.000 0.442 75 S N -0.582 115.007 115.700 -0.184 0.000 2.365 75 S HA -0.271 4.201 4.470 0.002 0.000 0.221 75 S C 2.202 176.656 174.600 -0.244 0.000 1.037 75 S CA 1.928 60.011 58.200 -0.195 0.000 1.060 75 S CB -0.384 62.760 63.200 -0.094 0.000 0.974 75 S HN 0.570 nan 8.310 nan 0.000 0.427 76 R N -0.151 120.201 120.500 -0.247 0.000 2.113 76 R HA -0.127 4.215 4.340 0.002 0.000 0.244 76 R C 2.299 178.068 176.300 -0.886 0.000 1.142 76 R CA 1.771 57.533 56.100 -0.563 0.000 0.953 76 R CB -0.650 29.337 30.300 -0.522 0.000 0.860 76 R HN 0.373 nan 8.270 nan 0.000 0.438 77 L N 0.389 121.316 121.223 -0.493 0.000 1.989 77 L HA -0.181 4.160 4.340 0.002 0.000 0.211 77 L C 2.230 178.973 176.870 -0.211 0.000 1.071 77 L CA 2.219 56.885 54.840 -0.289 0.000 0.749 77 L CB -1.103 40.869 42.059 -0.145 0.000 0.890 77 L HN 0.236 nan 8.230 nan 0.000 0.431 78 A N -1.455 121.224 122.820 -0.236 0.000 1.873 78 A HA -0.287 4.034 4.320 0.002 0.000 0.218 78 A C 2.229 179.714 177.584 -0.165 0.000 1.193 78 A CA 1.933 53.843 52.037 -0.210 0.000 0.629 78 A CB -0.996 17.826 19.000 -0.297 0.000 0.826 78 A HN 0.652 nan 8.150 nan 0.000 0.447 79 H N -1.316 117.660 119.070 -0.157 0.000 2.289 79 H HA -0.181 4.376 4.556 0.002 0.000 0.296 79 H C 1.885 177.245 175.328 0.052 0.000 1.091 79 H CA 1.858 57.858 56.048 -0.080 0.000 1.274 79 H CB -0.781 28.910 29.762 -0.117 0.000 1.364 79 H HN 0.787 nan 8.280 nan 0.000 0.490 80 Y N 0.339 120.707 120.300 0.114 0.000 2.651 80 Y HA -0.093 4.459 4.550 0.003 0.000 0.296 80 Y C 1.223 177.143 175.900 0.034 0.000 1.150 80 Y CA 0.101 58.235 58.100 0.057 0.000 1.348 80 Y CB 0.089 38.570 38.460 0.035 0.000 0.983 80 Y HN 0.223 nan 8.280 nan 0.000 0.555 81 N N 0.011 118.803 118.700 0.153 0.000 2.299 81 N HA 0.063 4.804 4.740 0.002 0.000 0.246 81 N C -0.244 175.300 175.510 0.057 0.000 1.254 81 N CA 0.031 53.132 53.050 0.084 0.000 0.879 81 N CB 0.595 39.111 38.487 0.049 0.000 1.214 81 N HN 0.124 nan 8.380 nan 0.000 0.510 82 K N 0.657 121.105 120.400 0.079 0.000 2.948 82 K HA -0.209 4.112 4.320 0.002 0.000 0.253 82 K C -0.417 176.200 176.600 0.027 0.000 0.970 82 K CA 0.746 57.073 56.287 0.066 0.000 0.716 82 K CB -0.668 31.866 32.500 0.056 0.000 1.249 82 K HN 0.088 nan 8.250 nan 0.000 0.483 83 R N 0.226 120.724 120.500 -0.003 0.000 2.265 83 R HA 0.156 4.497 4.340 0.002 0.000 0.319 83 R C 1.044 177.299 176.300 -0.075 0.000 1.006 83 R CA -0.055 56.024 56.100 -0.035 0.000 0.880 83 R CB 1.393 31.665 30.300 -0.047 0.000 1.077 83 R HN 0.278 nan 8.270 nan 0.000 0.454 84 S N -0.357 115.308 115.700 -0.058 0.000 2.556 84 S HA 0.076 4.547 4.470 0.002 0.000 0.216 84 S C 0.322 174.872 174.600 -0.083 0.000 0.970 84 S CA -0.286 57.871 58.200 -0.071 0.000 0.912 84 S CB 0.304 63.488 63.200 -0.026 0.000 0.790 84 S HN 0.450 nan 8.310 nan 0.000 0.504 85 T N 2.215 116.721 114.554 -0.079 0.000 2.823 85 T HA 0.585 4.936 4.350 0.002 0.000 0.279 85 T C -0.410 174.234 174.700 -0.093 0.000 0.998 85 T CA -0.560 61.497 62.100 -0.073 0.000 0.994 85 T CB 1.550 70.390 68.868 -0.047 0.000 0.960 85 T HN 0.189 nan 8.240 nan 0.000 0.448 86 I N 3.967 124.479 120.570 -0.096 0.000 2.287 86 I HA 0.234 4.405 4.170 0.002 0.000 0.290 86 I C 1.211 177.279 176.117 -0.082 0.000 1.069 86 I CA -0.385 60.852 61.300 -0.105 0.000 1.237 86 I CB 0.611 38.537 38.000 -0.123 0.000 1.418 86 I HN 0.783 nan 8.210 nan 0.000 0.481 87 T N 0.839 115.350 114.554 -0.072 0.000 2.897 87 T HA 0.173 4.524 4.350 0.002 0.000 0.278 87 T C 1.397 176.058 174.700 -0.064 0.000 0.981 87 T CA -0.151 61.914 62.100 -0.058 0.000 0.973 87 T CB 1.532 70.376 68.868 -0.040 0.000 1.092 87 T HN 0.550 nan 8.240 nan 0.000 0.543 88 S N -0.032 115.636 115.700 -0.054 0.000 2.419 88 S HA -0.215 4.257 4.470 0.002 0.000 0.235 88 S C 2.062 176.632 174.600 -0.049 0.000 1.019 88 S CA 1.055 59.222 58.200 -0.055 0.000 0.982 88 S CB -0.733 62.441 63.200 -0.043 0.000 0.789 88 S HN 0.784 nan 8.310 nan 0.000 0.490 89 R N 0.939 121.414 120.500 -0.040 0.000 2.075 89 R HA -0.073 4.268 4.340 0.002 0.000 0.232 89 R C 2.247 178.520 176.300 -0.046 0.000 1.126 89 R CA 1.597 57.676 56.100 -0.036 0.000 0.963 89 R CB -0.253 30.030 30.300 -0.027 0.000 0.858 89 R HN 0.394 nan 8.270 nan 0.000 0.435 90 E N 0.598 120.762 120.200 -0.059 0.000 2.023 90 E HA -0.196 4.156 4.350 0.002 0.000 0.196 90 E C 1.858 178.408 176.600 -0.083 0.000 1.003 90 E CA 1.461 57.816 56.400 -0.075 0.000 0.809 90 E CB -0.221 29.421 29.700 -0.096 0.000 0.755 90 E HN 0.261 nan 8.360 nan 0.000 0.449 91 I N 0.887 121.401 120.570 -0.093 0.000 2.185 91 I HA -0.333 3.838 4.170 0.002 0.000 0.246 91 I C 2.473 178.543 176.117 -0.079 0.000 1.088 91 I CA 1.586 62.824 61.300 -0.103 0.000 1.347 91 I CB -1.170 36.765 38.000 -0.108 0.000 1.041 91 I HN 0.290 nan 8.210 nan 0.000 0.415 92 Q N 0.936 120.700 119.800 -0.060 0.000 2.002 92 Q HA -0.199 4.143 4.340 0.002 0.000 0.204 92 Q C 2.145 178.121 176.000 -0.039 0.000 0.988 92 Q CA 3.008 58.785 55.803 -0.043 0.000 0.843 92 Q CB -0.095 28.623 28.738 -0.033 0.000 0.908 92 Q HN 0.469 nan 8.270 nan 0.000 0.420 93 T N 0.686 115.217 114.554 -0.038 0.000 2.803 93 T HA -0.180 4.172 4.350 0.002 0.000 0.269 93 T C 1.778 176.456 174.700 -0.036 0.000 1.052 93 T CA 1.155 63.236 62.100 -0.031 0.000 1.136 93 T CB -0.502 68.350 68.868 -0.025 0.000 0.864 93 T HN 0.491 nan 8.240 nan 0.000 0.467 94 A N 1.036 123.823 122.820 -0.055 0.000 1.902 94 A HA -0.040 4.281 4.320 0.002 0.000 0.217 94 A C 2.611 180.163 177.584 -0.052 0.000 1.181 94 A CA 1.336 53.335 52.037 -0.063 0.000 0.623 94 A CB -1.028 17.914 19.000 -0.097 0.000 0.818 94 A HN 0.363 nan 8.150 nan 0.000 0.443 95 V N 0.148 120.031 119.914 -0.052 0.000 2.343 95 V HA -0.274 3.847 4.120 0.002 0.000 0.247 95 V C 2.675 178.756 176.094 -0.023 0.000 1.051 95 V CA 2.270 64.547 62.300 -0.040 0.000 1.036 95 V CB -0.799 31.002 31.823 -0.037 0.000 0.654 95 V HN 0.529 nan 8.190 nan 0.000 0.451 96 R N -0.532 119.956 120.500 -0.021 0.000 2.075 96 R HA -0.051 4.290 4.340 0.002 0.000 0.232 96 R C 2.292 178.587 176.300 -0.009 0.000 1.126 96 R CA 1.231 57.324 56.100 -0.013 0.000 0.963 96 R CB -0.401 29.891 30.300 -0.013 0.000 0.858 96 R HN 0.406 nan 8.270 nan 0.000 0.435 97 L N 0.320 121.537 121.223 -0.010 0.000 2.093 97 L HA -0.178 4.163 4.340 0.002 0.000 0.208 97 L C 2.292 179.160 176.870 -0.003 0.000 1.085 97 L CA 0.804 55.642 54.840 -0.003 0.000 0.755 97 L CB -0.224 41.836 42.059 0.000 0.000 0.904 97 L HN 0.149 nan 8.230 nan 0.000 0.435 98 L N -0.785 120.431 121.223 -0.011 0.000 2.022 98 L HA 0.009 4.350 4.340 0.002 0.000 0.204 98 L C 0.902 177.773 176.870 0.001 0.000 1.076 98 L CA 1.141 55.975 54.840 -0.010 0.000 0.749 98 L CB 0.005 42.048 42.059 -0.026 0.000 0.903 98 L HN -0.029 nan 8.230 nan 0.000 0.439 99 L N 1.018 122.243 121.223 0.003 0.000 2.417 99 L HA 0.275 4.616 4.340 0.002 0.000 0.268 99 L C -2.009 174.871 176.870 0.017 0.000 1.158 99 L CA -1.932 52.919 54.840 0.017 0.000 0.819 99 L CB -0.304 41.768 42.059 0.023 0.000 1.112 99 L HN 0.096 nan 8.230 nan 0.000 0.458 100 P HA 0.144 nan 4.420 nan 0.000 0.281 100 P C 0.663 177.974 177.300 0.019 0.000 1.249 100 P CA 0.065 63.177 63.100 0.020 0.000 0.810 100 P CB 1.300 33.014 31.700 0.024 0.000 1.008 101 G N 2.662 111.467 108.800 0.009 0.000 2.860 101 G HA2 -0.418 3.543 3.960 0.002 0.000 0.347 101 G HA3 -0.418 3.543 3.960 0.002 0.000 0.347 101 G C 1.223 176.122 174.900 -0.002 0.000 1.146 101 G CA 1.510 46.611 45.100 0.002 0.000 1.064 101 G HN 0.548 nan 8.290 nan 0.000 0.857 102 E N 0.291 120.501 120.200 0.017 0.000 2.170 102 E HA 0.280 4.632 4.350 0.002 0.000 0.191 102 E C 2.824 179.480 176.600 0.093 0.000 0.981 102 E CA 0.591 57.008 56.400 0.028 0.000 0.830 102 E CB -0.238 29.508 29.700 0.077 0.000 0.775 102 E HN 0.522 nan 8.360 nan 0.000 0.470 103 L N -0.190 121.089 121.223 0.093 0.000 2.046 103 L HA -0.164 4.177 4.340 0.002 0.000 0.208 103 L C 2.301 179.219 176.870 0.080 0.000 1.077 103 L CA 1.122 56.025 54.840 0.105 0.000 0.747 103 L CB -0.488 41.619 42.059 0.080 0.000 0.896 103 L HN 0.180 nan 8.230 nan 0.000 0.432 104 A N 0.187 123.031 122.820 0.041 0.000 1.835 104 A HA -0.276 4.045 4.320 0.002 0.000 0.215 104 A C 2.371 179.958 177.584 0.006 0.000 1.199 104 A CA 2.038 54.086 52.037 0.018 0.000 0.615 104 A CB -0.638 18.364 19.000 0.003 0.000 0.838 104 A HN 0.298 nan 8.150 nan 0.000 0.444 105 K N -1.059 119.322 120.400 -0.032 0.000 2.059 105 K HA -0.300 4.021 4.320 0.002 0.000 0.212 105 K C 1.899 178.440 176.600 -0.098 0.000 1.050 105 K CA 2.316 58.545 56.287 -0.095 0.000 0.927 105 K CB -0.386 32.009 32.500 -0.174 0.000 0.714 105 K HN 0.748 nan 8.250 nan 0.000 0.447 106 H N -0.814 118.258 119.070 0.004 0.000 2.357 106 H HA -0.009 4.548 4.556 0.002 0.000 0.301 106 H C 2.034 177.364 175.328 0.004 0.000 1.082 106 H CA 1.275 57.326 56.048 0.005 0.000 1.342 106 H CB 0.009 29.776 29.762 0.007 0.000 1.389 106 H HN 0.414 nan 8.280 nan 0.000 0.511 107 A N 0.502 123.398 122.820 0.127 0.000 1.940 107 A HA -0.168 4.153 4.320 0.002 0.000 0.219 107 A C 2.517 180.123 177.584 0.037 0.000 1.176 107 A CA 1.680 53.757 52.037 0.066 0.000 0.631 107 A CB -0.861 18.166 19.000 0.044 0.000 0.814 107 A HN 0.235 nan 8.150 nan 0.000 0.446 108 V N -0.160 119.767 119.914 0.023 0.000 2.287 108 V HA -0.263 3.859 4.120 0.002 0.000 0.248 108 V C 2.757 178.859 176.094 0.013 0.000 1.053 108 V CA 2.347 64.650 62.300 0.006 0.000 1.027 108 V CB -1.099 30.719 31.823 -0.008 0.000 0.646 108 V HN 0.559 nan 8.190 nan 0.000 0.447 109 S N -0.518 115.198 115.700 0.027 0.000 2.354 109 S HA -0.239 4.232 4.470 0.002 0.000 0.219 109 S C 2.007 176.629 174.600 0.038 0.000 1.035 109 S CA 1.659 59.881 58.200 0.036 0.000 1.037 109 S CB -0.415 62.824 63.200 0.064 0.000 0.956 109 S HN 0.623 nan 8.310 nan 0.000 0.428 110 E N 0.346 120.575 120.200 0.049 0.000 2.160 110 E HA -0.129 4.222 4.350 0.002 0.000 0.195 110 E C 2.195 178.809 176.600 0.024 0.000 0.991 110 E CA 1.128 57.550 56.400 0.038 0.000 0.810 110 E CB -0.436 29.288 29.700 0.040 0.000 0.742 110 E HN 0.577 nan 8.360 nan 0.000 0.466 111 G N 0.380 109.189 108.800 0.015 0.000 2.396 111 G HA2 -0.174 3.788 3.960 0.002 0.000 0.214 111 G HA3 -0.174 3.788 3.960 0.002 0.000 0.214 111 G C 1.653 176.555 174.900 0.004 0.000 1.166 111 G CA 1.003 46.104 45.100 0.001 0.000 0.793 111 G HN 0.185 nan 8.290 nan 0.000 0.533 112 T N 0.661 115.220 114.554 0.008 0.000 2.720 112 T HA -0.120 4.231 4.350 0.002 0.000 0.268 112 T C 2.210 176.923 174.700 0.022 0.000 1.037 112 T CA 1.583 63.690 62.100 0.012 0.000 1.144 112 T CB -0.145 68.729 68.868 0.010 0.000 0.864 112 T HN 0.376 nan 8.240 nan 0.000 0.444 113 K N 1.054 121.469 120.400 0.025 0.000 2.063 113 K HA -0.047 4.275 4.320 0.002 0.000 0.208 113 K C 2.383 179.008 176.600 0.040 0.000 1.048 113 K CA 1.310 57.615 56.287 0.031 0.000 0.928 113 K CB -0.274 32.245 32.500 0.031 0.000 0.713 113 K HN 0.309 nan 8.250 nan 0.000 0.442 114 A N 0.150 122.993 122.820 0.038 0.000 1.970 114 A HA -0.006 4.315 4.320 0.002 0.000 0.216 114 A C 2.119 179.750 177.584 0.077 0.000 1.170 114 A CA 0.893 52.961 52.037 0.051 0.000 0.645 114 A CB -0.186 18.831 19.000 0.028 0.000 0.816 114 A HN 0.157 nan 8.150 nan 0.000 0.447 115 V N -0.076 119.870 119.914 0.054 0.000 2.323 115 V HA -0.203 3.919 4.120 0.002 0.000 0.244 115 V C 2.754 178.920 176.094 0.120 0.000 1.041 115 V CA 2.451 64.798 62.300 0.079 0.000 1.025 115 V CB -1.195 30.646 31.823 0.031 0.000 0.656 115 V HN 0.603 nan 8.190 nan 0.000 0.451 116 T N 0.136 114.734 114.554 0.075 0.000 2.607 116 T HA -0.334 4.017 4.350 0.002 0.000 0.267 116 T C 1.920 176.661 174.700 0.069 0.000 1.049 116 T CA 2.184 64.321 62.100 0.062 0.000 1.162 116 T CB -0.334 68.558 68.868 0.039 0.000 0.863 116 T HN 0.467 nan 8.240 nan 0.000 0.424 117 K N 0.007 120.451 120.400 0.074 0.000 2.113 117 K HA -0.198 4.123 4.320 0.002 0.000 0.208 117 K C 2.180 178.834 176.600 0.091 0.000 1.047 117 K CA 1.382 57.710 56.287 0.069 0.000 0.928 117 K CB -0.380 32.161 32.500 0.067 0.000 0.716 117 K HN 0.491 nan 8.250 nan 0.000 0.446 118 Y N 1.065 121.369 120.300 0.007 0.000 2.220 118 Y HA -0.128 4.423 4.550 0.001 0.000 0.291 118 Y C 2.036 177.939 175.900 0.005 0.000 1.129 118 Y CA 1.980 60.084 58.100 0.007 0.000 1.161 118 Y CB -0.404 38.060 38.460 0.006 0.000 0.997 118 Y HN 0.047 nan 8.280 nan 0.000 0.522 119 T N -0.317 114.266 114.554 0.050 0.000 2.643 119 T HA -0.244 4.108 4.350 0.002 0.000 0.264 119 T C 2.148 176.797 174.700 -0.084 0.000 1.045 119 T CA 2.165 64.245 62.100 -0.033 0.000 1.155 119 T CB -0.817 68.081 68.868 0.049 0.000 0.863 119 T HN 0.558 nan 8.240 nan 0.000 0.420 120 S N 1.825 117.502 115.700 -0.037 0.000 2.440 120 S HA 0.001 4.473 4.470 0.002 0.000 0.238 120 S C 1.838 176.399 174.600 -0.065 0.000 1.010 120 S CA 0.973 59.150 58.200 -0.037 0.000 0.972 120 S CB -0.439 62.754 63.200 -0.011 0.000 0.774 120 S HN 0.476 nan 8.310 nan 0.000 0.501 121 A N 0.442 123.199 122.820 -0.106 0.000 2.412 121 A HA 0.571 4.892 4.320 0.002 0.000 0.253 121 A C 0.460 177.941 177.584 -0.172 0.000 1.334 121 A CA -0.318 51.647 52.037 -0.121 0.000 0.929 121 A CB -0.346 18.591 19.000 -0.104 0.000 0.983 121 A HN 0.602 nan 8.150 nan 0.000 0.508 122 K N 0.000 120.300 120.400 -0.166 0.000 2.780 122 K HA 0.000 4.321 4.320 0.002 0.000 0.191 122 K CA 0.000 56.199 56.287 -0.146 0.000 0.838 122 K CB 0.000 32.373 32.500 -0.211 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543